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 1nqa_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.034 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 1 V N 3.018 122.906 119.914 -0.043 0.000 2.465 1 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 1 V C -0.436 175.626 176.094 -0.052 0.000 1.045 1 V CA -0.483 61.789 62.300 -0.046 0.000 0.938 1 V CB 1.058 32.849 31.823 -0.053 0.000 0.986 1 V HN 0.388 nan 8.190 nan 0.000 0.467 2 K N 5.421 125.795 120.400 -0.044 0.000 2.349 2 K HA 0.466 4.786 4.320 -0.000 0.000 0.288 2 K C -0.828 175.726 176.600 -0.076 0.000 1.058 2 K CA -0.206 56.056 56.287 -0.042 0.000 0.953 2 K CB 1.328 33.819 32.500 -0.014 0.000 0.997 2 K HN 0.573 nan 8.250 nan 0.000 0.477 3 V N 1.775 121.637 119.914 -0.087 0.000 2.715 3 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 3 V C 0.361 176.368 176.094 -0.145 0.000 1.054 3 V CA -0.882 61.334 62.300 -0.140 0.000 0.928 3 V CB 2.068 33.818 31.823 -0.122 0.000 1.007 3 V HN 0.923 nan 8.190 nan 0.000 0.437 4 G N 2.862 111.475 108.800 -0.313 0.000 2.495 4 G HA2 0.770 4.730 3.960 -0.000 0.000 0.318 4 G HA3 0.770 4.730 3.960 -0.000 0.000 0.318 4 G C -1.247 173.494 174.900 -0.264 0.000 1.257 4 G CA -0.586 44.309 45.100 -0.340 0.000 0.962 4 G HN 0.586 nan 8.290 nan 0.000 0.483 5 I N 1.524 122.110 120.570 0.027 0.000 2.382 5 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 5 I C -0.633 175.632 176.117 0.246 0.000 1.002 5 I CA -0.864 60.511 61.300 0.125 0.000 1.135 5 I CB 2.061 40.231 38.000 0.284 0.000 1.288 5 I HN 0.309 nan 8.210 nan 0.000 0.448 6 N N 5.024 123.859 118.700 0.224 0.000 2.485 6 N HA 0.554 5.294 4.740 -0.000 0.000 0.243 6 N C -0.165 175.529 175.510 0.306 0.000 0.987 6 N CA 0.122 53.378 53.050 0.344 0.000 0.940 6 N CB 1.042 39.780 38.487 0.419 0.000 1.122 6 N HN 0.852 nan 8.380 nan 0.000 0.509 7 G N 3.067 112.048 108.800 0.301 0.000 2.721 7 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.462 7 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.462 7 G C -0.626 174.459 174.900 0.308 0.000 1.062 7 G CA -0.806 44.451 45.100 0.261 0.000 1.233 7 G HN 0.478 nan 8.290 nan 0.000 0.545 8 F N 3.188 123.203 119.950 0.107 0.000 2.833 8 F HA 0.495 5.022 4.527 -0.000 0.000 0.327 8 F C 1.249 177.091 175.800 0.070 0.000 1.184 8 F CA -0.035 58.015 58.000 0.084 0.000 1.328 8 F CB -0.192 38.843 39.000 0.058 0.000 1.440 8 F HN 0.545 nan 8.300 nan 0.000 0.569 9 G N 0.956 109.792 108.800 0.059 0.000 2.829 9 G HA2 0.113 4.073 3.960 -0.000 0.000 0.173 9 G HA3 0.113 4.073 3.960 -0.000 0.000 0.173 9 G C 1.204 176.072 174.900 -0.054 0.000 1.476 9 G CA -0.294 44.809 45.100 0.005 0.000 1.072 9 G HN 0.106 nan 8.290 nan 0.000 0.577 10 R N -0.596 119.908 120.500 0.007 0.000 2.070 10 R HA -0.015 4.325 4.340 -0.000 0.000 0.233 10 R C 2.431 178.751 176.300 0.034 0.000 1.137 10 R CA 0.814 56.929 56.100 0.024 0.000 0.945 10 R CB -1.005 29.333 30.300 0.063 0.000 0.845 10 R HN 0.378 nan 8.270 nan 0.000 0.430 11 I N -0.060 120.550 120.570 0.066 0.000 2.286 11 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 11 I C 2.377 178.541 176.117 0.078 0.000 1.104 11 I CA 1.349 62.715 61.300 0.108 0.000 1.397 11 I CB -1.768 36.330 38.000 0.163 0.000 1.072 11 I HN 0.201 nan 8.210 nan 0.000 0.417 12 G N 1.093 109.930 108.800 0.061 0.000 2.446 12 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G C 1.892 176.741 174.900 -0.086 0.000 1.168 12 G CA 0.424 45.579 45.100 0.092 0.000 0.771 12 G HN 0.319 nan 8.290 nan 0.000 0.551 13 R N 0.026 120.273 120.500 -0.421 0.000 2.090 13 R HA 0.040 4.380 4.340 -0.000 0.000 0.228 13 R C 2.207 178.422 176.300 -0.142 0.000 1.110 13 R CA 0.838 56.568 56.100 -0.617 0.000 0.973 13 R CB -0.269 29.615 30.300 -0.693 0.000 0.869 13 R HN 0.282 nan 8.270 nan 0.000 0.440 14 N N 0.480 119.140 118.700 -0.066 0.000 2.396 14 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 14 N C 1.739 177.242 175.510 -0.013 0.000 1.028 14 N CA 0.708 53.742 53.050 -0.027 0.000 0.893 14 N CB 0.219 38.696 38.487 -0.016 0.000 0.967 14 N HN 0.021 nan 8.380 nan 0.000 0.440 15 V N 0.785 120.715 119.914 0.027 0.000 2.379 15 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 15 V C 1.946 178.054 176.094 0.024 0.000 1.044 15 V CA 1.019 63.320 62.300 0.001 0.000 1.036 15 V CB -0.560 31.292 31.823 0.049 0.000 0.664 15 V HN 0.142 nan 8.190 nan 0.000 0.453 16 F N 1.307 121.258 119.950 0.002 0.000 2.126 16 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 16 F C 2.533 178.328 175.800 -0.009 0.000 1.096 16 F CA 1.715 59.753 58.000 0.064 0.000 1.255 16 F CB -0.231 38.907 39.000 0.230 0.000 0.997 16 F HN -0.009 nan 8.300 nan 0.000 0.479 17 R N 0.028 120.647 120.500 0.198 0.000 2.073 17 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 17 R C 2.473 178.721 176.300 -0.087 0.000 1.134 17 R CA 1.259 57.408 56.100 0.082 0.000 0.952 17 R CB -0.953 29.371 30.300 0.040 0.000 0.850 17 R HN 0.387 nan 8.270 nan 0.000 0.433 18 A N 1.382 124.073 122.820 -0.215 0.000 1.902 18 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 18 A C 2.402 179.809 177.584 -0.295 0.000 1.181 18 A CA 1.698 53.460 52.037 -0.458 0.000 0.623 18 A CB -0.652 17.862 19.000 -0.811 0.000 0.818 18 A HN 0.402 nan 8.150 nan 0.000 0.443 19 A N -0.124 122.538 122.820 -0.263 0.000 1.908 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 19 A C 2.103 179.535 177.584 -0.254 0.000 1.181 19 A CA 1.547 53.427 52.037 -0.261 0.000 0.627 19 A CB -0.696 18.110 19.000 -0.324 0.000 0.818 19 A HN 0.496 nan 8.150 nan 0.000 0.445 20 L N -1.109 119.948 121.223 -0.278 0.000 2.263 20 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 20 L C 1.853 178.660 176.870 -0.105 0.000 1.111 20 L CA 1.526 56.251 54.840 -0.193 0.000 0.773 20 L CB -0.313 41.680 42.059 -0.109 0.000 0.906 20 L HN 0.382 nan 8.230 nan 0.000 0.439 21 K N -0.762 119.584 120.400 -0.091 0.000 2.387 21 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 21 K C 0.306 176.881 176.600 -0.042 0.000 1.022 21 K CA -0.132 56.130 56.287 -0.042 0.000 1.128 21 K CB 0.156 32.658 32.500 0.004 0.000 0.853 21 K HN 0.058 nan 8.250 nan 0.000 0.523 22 N N 1.515 120.170 118.700 -0.074 0.000 2.524 22 N HA 0.120 4.860 4.740 -0.000 0.000 0.261 22 N C -2.077 173.393 175.510 -0.066 0.000 0.998 22 N CA -1.963 51.050 53.050 -0.062 0.000 0.915 22 N CB 1.568 40.010 38.487 -0.076 0.000 1.187 22 N HN -0.151 nan 8.380 nan 0.000 0.507 23 P HA -0.075 nan 4.420 nan 0.000 0.221 23 P C 0.044 177.317 177.300 -0.045 0.000 1.145 23 P CA 1.078 64.152 63.100 -0.043 0.000 0.795 23 P CB 0.567 32.250 31.700 -0.029 0.000 0.775 24 D N -0.709 119.665 120.400 -0.044 0.000 2.340 24 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 24 D C 0.754 177.020 176.300 -0.056 0.000 1.039 24 D CA 0.483 54.457 54.000 -0.043 0.000 0.866 24 D CB 0.468 41.247 40.800 -0.035 0.000 0.913 24 D HN 0.222 nan 8.370 nan 0.000 0.523 25 I N 1.099 121.626 120.570 -0.073 0.000 2.433 25 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 25 I C -0.186 175.867 176.117 -0.107 0.000 1.001 25 I CA -0.621 60.624 61.300 -0.092 0.000 1.119 25 I CB 1.986 39.919 38.000 -0.110 0.000 1.289 25 I HN -0.260 nan 8.210 nan 0.000 0.438 26 E N 5.259 125.401 120.200 -0.096 0.000 2.279 26 E HA 0.357 4.707 4.350 -0.000 0.000 0.252 26 E C -1.385 175.164 176.600 -0.085 0.000 0.894 26 E CA -0.436 55.908 56.400 -0.095 0.000 0.785 26 E CB 1.503 31.168 29.700 -0.058 0.000 1.237 26 E HN 0.290 nan 8.360 nan 0.000 0.418 27 V N 5.935 125.778 119.914 -0.118 0.000 2.415 27 V HA 0.055 4.175 4.120 -0.000 0.000 0.267 27 V C 1.343 177.456 176.094 0.033 0.000 1.042 27 V CA 0.297 62.570 62.300 -0.044 0.000 1.000 27 V CB 0.681 32.475 31.823 -0.048 0.000 1.015 27 V HN 0.710 nan 8.190 nan 0.000 0.478 28 V N 2.262 122.206 119.914 0.050 0.000 3.307 28 V HA 0.687 4.807 4.120 -0.000 0.000 0.253 28 V C 0.704 176.862 176.094 0.106 0.000 1.149 28 V CA 0.835 63.179 62.300 0.073 0.000 1.112 28 V CB 0.055 31.917 31.823 0.065 0.000 0.777 28 V HN 0.858 nan 8.190 nan 0.000 0.464 29 A N 0.226 123.131 122.820 0.142 0.000 2.594 29 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 29 A C -0.912 176.767 177.584 0.158 0.000 1.071 29 A CA 0.041 52.172 52.037 0.157 0.000 0.685 29 A CB 2.033 21.183 19.000 0.251 0.000 1.285 29 A HN 1.418 nan 8.150 nan 0.000 0.405 30 V N -0.699 119.234 119.914 0.031 0.000 2.925 30 V HA 0.919 5.039 4.120 -0.000 0.000 0.311 30 V C -0.926 175.169 176.094 0.001 0.000 1.104 30 V CA -0.856 61.412 62.300 -0.054 0.000 0.954 30 V CB 1.875 33.328 31.823 -0.616 0.000 1.022 30 V HN 1.099 nan 8.190 nan 0.000 0.427 31 N N 1.748 120.515 118.700 0.112 0.000 2.249 31 N HA 0.658 5.398 4.740 -0.000 0.000 0.296 31 N C -1.106 174.492 175.510 0.147 0.000 1.051 31 N CA -0.323 52.790 53.050 0.106 0.000 0.815 31 N CB 2.541 41.113 38.487 0.142 0.000 1.487 31 N HN 1.076 nan 8.380 nan 0.000 0.475 32 D N 1.607 122.074 120.400 0.111 0.000 3.455 32 D HA 0.352 4.992 4.640 -0.000 0.000 0.320 32 D C -0.772 175.589 176.300 0.101 0.000 1.401 32 D CA -0.238 53.845 54.000 0.137 0.000 0.982 32 D CB 0.729 41.624 40.800 0.158 0.000 1.397 32 D HN 0.429 nan 8.370 nan 0.000 0.607 33 L N 1.008 122.286 121.223 0.092 0.000 3.288 33 L HA 0.284 4.624 4.340 -0.000 0.000 0.293 33 L C 0.282 177.185 176.870 0.056 0.000 1.294 33 L CA 0.062 54.943 54.840 0.068 0.000 1.006 33 L CB 1.287 43.386 42.059 0.067 0.000 1.407 33 L HN 0.195 nan 8.230 nan 0.000 0.592 37 A N 0.463 123.292 122.820 0.015 0.000 1.940 37 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 37 A C 1.804 179.409 177.584 0.034 0.000 1.176 37 A CA 2.342 54.385 52.037 0.010 0.000 0.631 37 A CB -1.108 17.890 19.000 -0.002 0.000 0.814 37 A HN 0.607 nan 8.150 nan 0.000 0.446 38 N N -0.871 117.853 118.700 0.040 0.000 2.142 38 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 38 N C 1.713 177.277 175.510 0.090 0.000 1.023 38 N CA 2.017 55.101 53.050 0.057 0.000 0.852 38 N CB -0.285 38.225 38.487 0.038 0.000 0.998 38 N HN 0.410 nan 8.380 nan 0.000 0.424 39 T N 0.641 115.244 114.554 0.081 0.000 2.708 39 T HA -0.043 4.306 4.350 -0.000 0.000 0.266 39 T C 1.821 176.612 174.700 0.153 0.000 1.037 39 T CA 0.842 63.009 62.100 0.111 0.000 1.146 39 T CB -0.259 68.659 68.868 0.083 0.000 0.865 39 T HN 0.172 nan 8.240 nan 0.000 0.435 40 L N 0.656 121.960 121.223 0.135 0.000 2.141 40 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 40 L C 3.010 179.976 176.870 0.160 0.000 1.094 40 L CA 1.020 55.970 54.840 0.184 0.000 0.763 40 L CB -0.677 41.488 42.059 0.177 0.000 0.908 40 L HN 0.254 nan 8.230 nan 0.000 0.437 41 A N -0.472 122.415 122.820 0.112 0.000 1.898 41 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 41 A C 2.112 179.750 177.584 0.090 0.000 1.181 41 A CA 1.698 53.779 52.037 0.074 0.000 0.620 41 A CB -0.728 18.309 19.000 0.062 0.000 0.819 41 A HN 0.472 nan 8.150 nan 0.000 0.442 42 H N 0.065 119.179 119.070 0.072 0.000 2.321 42 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 42 H C 1.709 177.113 175.328 0.127 0.000 1.087 42 H CA 1.981 58.106 56.048 0.129 0.000 1.319 42 H CB -0.268 29.575 29.762 0.135 0.000 1.379 42 H HN 0.351 nan 8.280 nan 0.000 0.501 43 L N -0.519 120.755 121.223 0.085 0.000 2.131 43 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 43 L C 2.308 179.138 176.870 -0.067 0.000 1.092 43 L CA 0.700 55.546 54.840 0.010 0.000 0.759 43 L CB -0.316 41.781 42.059 0.064 0.000 0.903 43 L HN 0.306 nan 8.230 nan 0.000 0.435 44 L N -0.312 120.873 121.223 -0.063 0.000 2.109 44 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 44 L C 2.445 179.222 176.870 -0.155 0.000 1.086 44 L CA 1.671 56.440 54.840 -0.118 0.000 0.760 44 L CB -0.405 41.603 42.059 -0.085 0.000 0.910 44 L HN 0.077 nan 8.230 nan 0.000 0.437 45 K N -1.217 119.046 120.400 -0.229 0.000 2.031 45 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 45 K C -0.271 175.988 176.600 -0.569 0.000 1.049 45 K CA 0.973 56.994 56.287 -0.443 0.000 0.939 45 K CB -0.118 31.989 32.500 -0.656 0.000 0.717 45 K HN 0.157 nan 8.250 nan 0.000 0.438 46 Y N 1.081 121.262 120.300 -0.198 0.000 2.356 46 Y HA 0.218 4.768 4.550 -0.000 0.000 0.334 46 Y C -0.453 175.369 175.900 -0.131 0.000 0.958 46 Y CA -1.279 56.716 58.100 -0.175 0.000 1.196 46 Y CB 1.088 39.386 38.460 -0.270 0.000 1.137 46 Y HN -0.063 nan 8.280 nan 0.000 0.485 47 D N 1.642 122.077 120.400 0.059 0.000 2.381 47 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 47 D C 0.284 176.599 176.300 0.026 0.000 1.068 47 D CA -0.072 53.950 54.000 0.037 0.000 0.832 47 D CB 1.723 42.557 40.800 0.058 0.000 1.101 47 D HN 0.533 nan 8.370 nan 0.000 0.515 48 S N 1.905 117.611 115.700 0.011 0.000 2.465 48 S HA -0.091 4.379 4.470 -0.000 0.000 0.241 48 S C 1.750 176.313 174.600 -0.062 0.000 1.000 48 S CA 0.502 58.698 58.200 -0.007 0.000 0.964 48 S CB 0.396 63.600 63.200 0.008 0.000 0.763 48 S HN 0.468 nan 8.310 nan 0.000 0.512 49 V N 0.006 119.839 119.914 -0.135 0.000 2.806 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.239 49 V C 1.169 177.022 176.094 -0.402 0.000 1.113 49 V CA 0.662 62.770 62.300 -0.319 0.000 1.137 49 V CB -0.265 31.250 31.823 -0.513 0.000 0.865 49 V HN 0.470 nan 8.190 nan 0.000 0.482 50 H N 0.503 119.573 119.070 0.001 0.000 2.505 50 H HA 0.477 5.033 4.556 -0.000 0.000 0.289 50 H C 1.206 176.536 175.328 0.004 0.000 1.052 50 H CA 0.743 56.792 56.048 0.002 0.000 1.156 50 H CB 0.085 29.852 29.762 0.007 0.000 1.507 50 H HN 0.466 nan 8.280 nan 0.000 0.548 51 G N 1.737 110.577 108.800 0.066 0.000 2.750 51 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.228 51 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.228 51 G C -0.116 174.819 174.900 0.058 0.000 1.367 51 G CA -0.323 44.814 45.100 0.061 0.000 0.871 51 G HN 0.506 nan 8.290 nan 0.000 0.560 52 R N -0.763 119.766 120.500 0.047 0.000 2.543 52 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 52 R C 0.614 176.889 176.300 -0.041 0.000 1.074 52 R CA -0.698 55.389 56.100 -0.022 0.000 1.076 52 R CB 0.317 30.608 30.300 -0.014 0.000 0.993 52 R HN 0.816 nan 8.270 nan 0.000 0.459 53 L N 3.453 124.620 121.223 -0.094 0.000 2.455 53 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 53 L C -0.387 176.460 176.870 -0.038 0.000 1.174 53 L CA 0.608 55.419 54.840 -0.048 0.000 0.869 53 L CB 0.825 42.849 42.059 -0.058 0.000 1.130 53 L HN 0.646 nan 8.230 nan 0.000 0.474 54 D N 4.528 124.926 120.400 -0.003 0.000 2.619 54 D HA 0.573 5.213 4.640 -0.000 0.000 0.224 54 D C -0.645 175.661 176.300 0.011 0.000 1.133 54 D CA 0.571 54.572 54.000 0.001 0.000 1.017 54 D CB -0.103 40.703 40.800 0.010 0.000 1.077 54 D HN 0.799 nan 8.370 nan 0.000 0.503 55 A N 1.908 124.729 122.820 0.003 0.000 2.567 55 A HA 0.409 4.729 4.320 -0.000 0.000 0.291 55 A C -0.997 176.590 177.584 0.005 0.000 1.048 55 A CA -0.891 51.157 52.037 0.019 0.000 0.661 55 A CB 0.978 20.011 19.000 0.054 0.000 1.288 55 A HN 0.124 nan 8.150 nan 0.000 0.424 56 E N 0.716 120.926 120.200 0.017 0.000 2.257 56 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 56 E C -0.929 175.680 176.600 0.014 0.000 1.049 56 E CA 0.101 56.507 56.400 0.011 0.000 0.876 56 E CB 1.308 31.019 29.700 0.018 0.000 1.035 56 E HN 0.423 nan 8.360 nan 0.000 0.419 57 V N 3.123 123.032 119.914 -0.007 0.000 2.531 57 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 57 V C 0.064 176.159 176.094 0.001 0.000 1.034 57 V CA -0.514 61.781 62.300 -0.009 0.000 0.865 57 V CB 1.659 33.454 31.823 -0.047 0.000 0.995 57 V HN 0.778 nan 8.190 nan 0.000 0.424 58 S N 3.808 119.515 115.700 0.012 0.000 2.705 58 S HA 0.865 5.335 4.470 -0.000 0.000 0.280 58 S C -1.218 173.394 174.600 0.019 0.000 1.174 58 S CA -0.807 57.405 58.200 0.021 0.000 0.823 58 S CB 2.101 65.314 63.200 0.023 0.000 1.162 58 S HN 0.394 nan 8.310 nan 0.000 0.487 59 V N 1.675 121.603 119.914 0.023 0.000 2.680 59 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 59 V C -0.963 175.141 176.094 0.016 0.000 1.052 59 V CA -0.629 61.681 62.300 0.018 0.000 0.908 59 V CB 1.647 33.483 31.823 0.022 0.000 1.001 59 V HN 0.975 nan 8.190 nan 0.000 0.431 60 N N 2.496 121.203 118.700 0.011 0.000 2.577 60 N HA 0.581 5.321 4.740 -0.000 0.000 0.275 60 N C 0.193 175.707 175.510 0.007 0.000 1.091 60 N CA 0.880 53.937 53.050 0.010 0.000 0.843 60 N CB 1.493 39.987 38.487 0.012 0.000 1.295 60 N HN 1.059 nan 8.380 nan 0.000 0.530 61 G N 3.326 112.130 108.800 0.006 0.000 2.543 61 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.286 61 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.286 61 G C 0.247 175.148 174.900 0.001 0.000 1.153 61 G CA 0.320 45.422 45.100 0.003 0.000 0.968 61 G HN 0.643 nan 8.290 nan 0.000 0.544 62 N N 1.979 120.677 118.700 -0.003 0.000 2.273 62 N HA 0.236 4.976 4.740 -0.000 0.000 0.231 62 N C -0.035 175.467 175.510 -0.013 0.000 1.134 62 N CA -0.036 53.010 53.050 -0.007 0.000 0.856 62 N CB 0.084 38.565 38.487 -0.011 0.000 1.068 62 N HN 0.510 nan 8.380 nan 0.000 0.510 63 N N 0.077 118.772 118.700 -0.009 0.000 2.380 63 N HA 0.462 5.202 4.740 -0.000 0.000 0.290 63 N C -1.131 174.371 175.510 -0.012 0.000 1.236 63 N CA -0.729 52.312 53.050 -0.015 0.000 0.780 63 N CB 2.042 40.525 38.487 -0.006 0.000 1.438 63 N HN -0.137 nan 8.380 nan 0.000 0.491 64 L N 0.764 121.973 121.223 -0.024 0.000 2.399 64 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 64 L C -0.593 176.282 176.870 0.009 0.000 1.089 64 L CA -0.913 53.914 54.840 -0.021 0.000 0.802 64 L CB 1.220 43.238 42.059 -0.068 0.000 1.180 64 L HN 0.185 nan 8.230 nan 0.000 0.454 65 V N 2.158 122.084 119.914 0.019 0.000 2.488 65 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 65 V C -0.527 175.599 176.094 0.053 0.000 1.027 65 V CA -0.510 61.813 62.300 0.039 0.000 0.862 65 V CB 2.031 33.871 31.823 0.029 0.000 1.008 65 V HN 0.415 nan 8.190 nan 0.000 0.428 66 V N 4.866 124.837 119.914 0.094 0.000 2.407 66 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 66 V C 0.419 176.571 176.094 0.097 0.000 1.018 66 V CA -0.797 61.575 62.300 0.120 0.000 0.842 66 V CB 1.515 33.489 31.823 0.253 0.000 0.996 66 V HN 0.959 nan 8.190 nan 0.000 0.426 67 N N 4.225 122.965 118.700 0.066 0.000 2.721 67 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 67 N C 1.231 176.765 175.510 0.039 0.000 1.072 67 N CA 1.613 54.691 53.050 0.047 0.000 0.710 67 N CB -1.056 37.458 38.487 0.046 0.000 0.993 67 N HN 1.500 nan 8.380 nan 0.000 0.547 68 G N -1.841 106.982 108.800 0.038 0.000 2.299 68 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.237 68 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.237 68 G C 0.015 174.936 174.900 0.035 0.000 1.027 68 G CA 0.671 45.789 45.100 0.031 0.000 0.619 68 G HN 0.364 nan 8.290 nan 0.000 0.513 69 K N 1.571 121.998 120.400 0.045 0.000 2.249 69 K HA 0.503 4.823 4.320 -0.000 0.000 0.280 69 K C 0.118 176.754 176.600 0.060 0.000 1.033 69 K CA -0.422 55.894 56.287 0.048 0.000 0.946 69 K CB 1.674 34.203 32.500 0.049 0.000 1.005 69 K HN 0.599 nan 8.250 nan 0.000 0.469 70 E N 2.882 123.111 120.200 0.049 0.000 2.249 70 E HA 0.241 4.591 4.350 -0.000 0.000 0.280 70 E C -0.684 175.950 176.600 0.056 0.000 1.016 70 E CA -0.627 55.800 56.400 0.046 0.000 0.830 70 E CB 0.692 30.410 29.700 0.030 0.000 1.081 70 E HN 0.287 nan 8.360 nan 0.000 0.395 71 I N 5.793 126.395 120.570 0.053 0.000 2.389 71 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 71 I C 0.240 176.362 176.117 0.008 0.000 0.999 71 I CA -0.735 60.597 61.300 0.054 0.000 1.129 71 I CB 0.950 38.994 38.000 0.073 0.000 1.288 71 I HN 0.605 nan 8.210 nan 0.000 0.444 72 I N 5.954 126.535 120.570 0.018 0.000 2.648 72 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 72 I C 0.052 176.150 176.117 -0.032 0.000 1.153 72 I CA -0.022 61.278 61.300 -0.000 0.000 1.426 72 I CB 0.799 38.809 38.000 0.017 0.000 1.381 72 I HN 0.200 nan 8.210 nan 0.000 0.571 73 V N 7.398 127.284 119.914 -0.048 0.000 2.384 73 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 73 V C 0.026 176.088 176.094 -0.055 0.000 1.020 73 V CA -0.750 61.508 62.300 -0.069 0.000 0.850 73 V CB 1.385 33.166 31.823 -0.069 0.000 0.987 73 V HN 0.665 nan 8.190 nan 0.000 0.436 74 K N 2.805 123.171 120.400 -0.057 0.000 2.221 74 K HA 0.879 5.199 4.320 -0.000 0.000 0.243 74 K C -0.215 176.367 176.600 -0.030 0.000 0.968 74 K CA -0.661 55.587 56.287 -0.065 0.000 0.846 74 K CB 2.257 34.681 32.500 -0.127 0.000 1.141 74 K HN 0.689 nan 8.250 nan 0.000 0.434 75 A N 2.147 124.951 122.820 -0.026 0.000 3.365 75 A HA 0.174 4.494 4.320 -0.000 0.000 0.258 75 A C -1.003 176.582 177.584 0.002 0.000 0.964 75 A CA -0.546 51.493 52.037 0.004 0.000 0.988 75 A CB 0.293 19.297 19.000 0.006 0.000 1.193 75 A HN 0.494 nan 8.150 nan 0.000 0.508 76 E N 0.561 120.758 120.200 -0.005 0.000 2.134 76 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 76 E C 0.744 177.369 176.600 0.043 0.000 0.959 76 E CA -0.494 55.900 56.400 -0.010 0.000 0.783 76 E CB 1.800 31.460 29.700 -0.067 0.000 1.095 76 E HN 0.608 nan 8.360 nan 0.000 0.399 77 R N 2.203 122.736 120.500 0.055 0.000 2.148 77 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 77 R C 0.181 176.562 176.300 0.134 0.000 1.088 77 R CA 0.814 56.981 56.100 0.112 0.000 0.985 77 R CB 0.403 30.757 30.300 0.090 0.000 0.880 77 R HN 0.283 nan 8.270 nan 0.000 0.451 78 D N 0.672 121.092 120.400 0.033 0.000 2.373 78 D HA 0.111 4.751 4.640 -0.000 0.000 0.227 78 D C -1.695 174.524 176.300 -0.135 0.000 1.091 78 D CA -2.475 51.494 54.000 -0.052 0.000 0.840 78 D CB 1.871 42.638 40.800 -0.055 0.000 1.060 78 D HN 0.036 nan 8.370 nan 0.000 0.502 79 P HA -0.183 nan 4.420 nan 0.000 0.220 79 P C 1.009 178.172 177.300 -0.228 0.000 1.144 79 P CA 0.822 63.757 63.100 -0.276 0.000 0.800 79 P CB 0.452 31.729 31.700 -0.704 0.000 0.772 80 E N 0.430 120.496 120.200 -0.224 0.000 2.338 80 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 80 E C 0.916 177.440 176.600 -0.127 0.000 1.007 80 E CA 0.596 56.906 56.400 -0.150 0.000 0.849 80 E CB -0.501 29.123 29.700 -0.127 0.000 0.774 80 E HN 0.398 nan 8.360 nan 0.000 0.506 81 N N -0.232 118.381 118.700 -0.144 0.000 2.279 81 N HA 0.130 4.870 4.740 -0.000 0.000 0.226 81 N C 0.758 176.138 175.510 -0.217 0.000 1.126 81 N CA -0.263 52.703 53.050 -0.141 0.000 0.846 81 N CB 0.506 38.930 38.487 -0.105 0.000 1.050 81 N HN 0.126 nan 8.380 nan 0.000 0.502 82 L N 0.556 121.580 121.223 -0.333 0.000 2.341 82 L HA 0.172 4.512 4.340 -0.000 0.000 0.214 82 L C 1.028 177.523 176.870 -0.624 0.000 1.115 82 L CA -0.021 54.439 54.840 -0.633 0.000 0.820 82 L CB -0.205 41.177 42.059 -1.128 0.000 0.944 82 L HN 0.150 nan 8.230 nan 0.000 0.452 83 A N -0.648 121.958 122.820 -0.358 0.000 2.610 83 A HA -0.236 4.084 4.320 -0.000 0.000 0.299 83 A C 0.809 178.334 177.584 -0.097 0.000 1.487 83 A CA 0.885 52.818 52.037 -0.173 0.000 0.743 83 A CB -2.354 16.567 19.000 -0.131 0.000 1.070 83 A HN 0.645 nan 8.150 nan 0.000 0.439 84 W N -0.633 120.683 121.300 0.027 0.000 2.363 84 W HA 0.020 4.680 4.660 -0.000 0.000 0.296 84 W C 2.281 178.808 176.519 0.014 0.000 1.212 84 W CA 1.042 58.402 57.345 0.024 0.000 1.260 84 W CB -0.372 29.110 29.460 0.037 0.000 1.131 84 W HN 0.710 nan 8.180 nan 0.000 0.530 85 G N 0.717 109.661 108.800 0.240 0.000 2.459 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 85 G C 1.125 176.082 174.900 0.095 0.000 1.183 85 G CA 1.227 46.410 45.100 0.137 0.000 0.776 85 G HN 0.313 nan 8.290 nan 0.000 0.552 86 E N 0.123 120.363 120.200 0.067 0.000 2.393 86 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 86 E C 1.956 178.585 176.600 0.048 0.000 1.025 86 E CA 0.880 57.303 56.400 0.040 0.000 0.856 86 E CB -0.166 29.541 29.700 0.011 0.000 0.771 86 E HN 0.820 nan 8.360 nan 0.000 0.526 87 I N -5.333 115.286 120.570 0.082 0.000 4.050 87 I HA 0.425 4.595 4.170 -0.000 0.000 0.327 87 I C 0.981 177.153 176.117 0.092 0.000 1.473 87 I CA 0.032 61.382 61.300 0.084 0.000 1.124 87 I CB 0.622 38.682 38.000 0.100 0.000 1.129 87 I HN 0.006 nan 8.210 nan 0.000 0.428 88 G N 2.005 110.858 108.800 0.089 0.000 2.160 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 88 G C 0.133 175.071 174.900 0.064 0.000 1.008 88 G CA 0.220 45.360 45.100 0.067 0.000 0.724 88 G HN 0.309 nan 8.290 nan 0.000 0.514 89 V N 1.019 120.998 119.914 0.109 0.000 2.439 89 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 89 V C 1.077 177.155 176.094 -0.027 0.000 1.040 89 V CA 0.449 62.771 62.300 0.036 0.000 1.002 89 V CB 1.348 33.215 31.823 0.073 0.000 1.000 89 V HN 0.312 nan 8.190 nan 0.000 0.477 90 D N 3.798 124.158 120.400 -0.066 0.000 2.323 90 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 90 D C 0.443 176.676 176.300 -0.111 0.000 0.973 90 D CA 0.966 54.929 54.000 -0.061 0.000 0.890 90 D CB 0.761 41.540 40.800 -0.034 0.000 1.011 90 D HN 0.423 nan 8.370 nan 0.000 0.499 91 I N 1.368 121.836 120.570 -0.169 0.000 2.436 91 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 91 I C -0.721 175.189 176.117 -0.344 0.000 1.010 91 I CA -0.745 60.436 61.300 -0.198 0.000 1.098 91 I CB 2.865 40.782 38.000 -0.138 0.000 1.266 91 I HN -0.398 nan 8.210 nan 0.000 0.434 92 V N 7.001 126.666 119.914 -0.415 0.000 2.384 92 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 92 V C 0.051 175.927 176.094 -0.362 0.000 1.020 92 V CA -0.739 61.195 62.300 -0.610 0.000 0.850 92 V CB 2.017 33.249 31.823 -0.985 0.000 0.987 92 V HN 0.387 nan 8.190 nan 0.000 0.436 93 V N 4.283 124.038 119.914 -0.265 0.000 2.372 93 V HA 0.232 4.352 4.120 -0.000 0.000 0.261 93 V C 0.352 176.415 176.094 -0.052 0.000 1.055 93 V CA -0.348 61.889 62.300 -0.104 0.000 0.930 93 V CB 1.170 32.974 31.823 -0.033 0.000 1.031 93 V HN 0.924 nan 8.190 nan 0.000 0.479 94 E N 4.463 124.665 120.200 0.003 0.000 1.941 94 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 94 E C 0.463 177.170 176.600 0.179 0.000 1.113 94 E CA -0.140 56.341 56.400 0.135 0.000 0.878 94 E CB 0.465 30.307 29.700 0.237 0.000 1.070 94 E HN 0.656 nan 8.360 nan 0.000 0.399 95 S N 1.544 117.357 115.700 0.188 0.000 2.668 95 S HA 0.078 4.548 4.470 -0.000 0.000 0.244 95 S C 0.872 175.562 174.600 0.150 0.000 1.140 95 S CA -0.026 58.274 58.200 0.166 0.000 1.134 95 S CB -0.049 63.249 63.200 0.163 0.000 0.954 95 S HN 0.430 nan 8.310 nan 0.000 0.490 96 T N -2.697 111.947 114.554 0.151 0.000 3.044 96 T HA 0.453 4.803 4.350 -0.000 0.000 0.255 96 T C 1.784 176.473 174.700 -0.018 0.000 1.073 96 T CA 0.928 63.075 62.100 0.078 0.000 1.125 96 T CB -0.415 68.489 68.868 0.060 0.000 0.908 96 T HN 1.383 nan 8.240 nan 0.000 0.480 97 G N 1.660 110.449 108.800 -0.020 0.000 2.175 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 97 G C 1.039 175.853 174.900 -0.144 0.000 0.982 97 G CA 0.274 45.344 45.100 -0.048 0.000 0.641 97 G HN 0.565 nan 8.290 nan 0.000 0.527 98 R N -0.976 119.315 120.500 -0.348 0.000 2.308 98 R HA 0.348 4.688 4.340 -0.000 0.000 0.202 98 R C 0.169 176.124 176.300 -0.575 0.000 0.898 98 R CA 0.323 56.081 56.100 -0.569 0.000 1.046 98 R CB 0.220 29.981 30.300 -0.898 0.000 1.026 98 R HN 0.332 nan 8.270 nan 0.000 0.512 99 F N 0.544 120.543 119.950 0.080 0.000 2.739 99 F HA 0.194 4.721 4.527 -0.000 0.000 0.345 99 F C 1.165 177.017 175.800 0.087 0.000 1.373 99 F CA -0.745 57.303 58.000 0.079 0.000 1.160 99 F CB 0.513 39.572 39.000 0.098 0.000 1.137 99 F HN -0.130 nan 8.300 nan 0.000 0.524 100 T N -3.339 111.315 114.554 0.167 0.000 3.100 100 T HA 0.128 4.478 4.350 -0.000 0.000 0.253 100 T C 0.699 175.469 174.700 0.116 0.000 1.118 100 T CA 0.045 62.222 62.100 0.129 0.000 1.058 100 T CB -0.092 68.821 68.868 0.075 0.000 0.953 100 T HN 0.118 nan 8.240 nan 0.000 0.515 101 K N 1.333 121.810 120.400 0.128 0.000 2.205 101 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 101 K C 1.224 177.889 176.600 0.109 0.000 1.027 101 K CA -0.686 55.661 56.287 0.101 0.000 0.932 101 K CB 1.458 34.013 32.500 0.092 0.000 1.032 101 K HN 0.001 nan 8.250 nan 0.000 0.466 102 R N 2.659 123.211 120.500 0.087 0.000 2.096 102 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 102 R C 1.630 177.974 176.300 0.074 0.000 1.139 102 R CA 2.373 58.525 56.100 0.086 0.000 0.952 102 R CB 0.013 30.358 30.300 0.075 0.000 0.854 102 R HN 0.812 nan 8.270 nan 0.000 0.436 103 E N -0.149 120.088 120.200 0.061 0.000 2.171 103 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 103 E C 1.091 177.705 176.600 0.023 0.000 0.997 103 E CA 1.632 58.056 56.400 0.041 0.000 0.810 103 E CB -0.205 29.518 29.700 0.038 0.000 0.738 103 E HN 0.417 nan 8.360 nan 0.000 0.467 104 D N 1.092 121.523 120.400 0.051 0.000 2.149 104 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 104 D C 2.112 178.370 176.300 -0.071 0.000 0.967 104 D CA 1.455 55.464 54.000 0.014 0.000 0.848 104 D CB -0.289 40.637 40.800 0.209 0.000 0.998 104 D HN 0.308 nan 8.370 nan 0.000 0.474 105 A N 1.326 124.188 122.820 0.071 0.000 1.972 105 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 105 A C 2.260 179.890 177.584 0.076 0.000 1.169 105 A CA 1.860 53.972 52.037 0.125 0.000 0.635 105 A CB -0.558 18.570 19.000 0.213 0.000 0.810 105 A HN 0.221 nan 8.150 nan 0.000 0.446 106 A N -0.017 122.832 122.820 0.048 0.000 2.070 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 106 A C 1.967 179.553 177.584 0.003 0.000 1.159 106 A CA 1.614 53.683 52.037 0.053 0.000 0.656 106 A CB -0.428 18.601 19.000 0.048 0.000 0.800 106 A HN 0.584 nan 8.150 nan 0.000 0.453 107 K N -0.836 119.496 120.400 -0.112 0.000 2.211 107 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 107 K C 1.675 178.222 176.600 -0.089 0.000 1.047 107 K CA 1.340 57.529 56.287 -0.165 0.000 0.935 107 K CB -0.327 31.979 32.500 -0.324 0.000 0.728 107 K HN 0.621 nan 8.250 nan 0.000 0.452 108 H N 0.793 119.920 119.070 0.095 0.000 2.389 108 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 108 H C 2.175 177.622 175.328 0.198 0.000 1.081 108 H CA 1.018 57.211 56.048 0.242 0.000 1.345 108 H CB -0.136 29.726 29.762 0.166 0.000 1.393 108 H HN 0.150 nan 8.280 nan 0.000 0.520 109 L N 0.501 121.849 121.223 0.207 0.000 2.027 109 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 109 L C 2.358 179.286 176.870 0.097 0.000 1.074 109 L CA 1.181 56.096 54.840 0.125 0.000 0.745 109 L CB -0.411 41.694 42.059 0.076 0.000 0.898 109 L HN 0.216 nan 8.230 nan 0.000 0.433 110 E N 0.408 120.648 120.200 0.068 0.000 2.209 110 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 110 E C 1.966 178.599 176.600 0.055 0.000 0.993 110 E CA 1.043 57.465 56.400 0.037 0.000 0.819 110 E CB -0.131 29.571 29.700 0.003 0.000 0.745 110 E HN 0.487 nan 8.360 nan 0.000 0.477 111 A N 0.014 122.901 122.820 0.111 0.000 2.238 111 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 111 A C 1.627 179.320 177.584 0.182 0.000 1.177 111 A CA 0.781 52.890 52.037 0.121 0.000 0.804 111 A CB -0.099 18.985 19.000 0.139 0.000 0.823 111 A HN 0.334 nan 8.150 nan 0.000 0.482 112 G N -2.416 106.488 108.800 0.172 0.000 2.184 112 G HA2 0.156 4.116 3.960 -0.000 0.000 0.206 112 G HA3 0.156 4.116 3.960 -0.000 0.000 0.206 112 G C 0.391 175.390 174.900 0.165 0.000 0.995 112 G CA 0.090 45.282 45.100 0.153 0.000 0.651 112 G HN 1.462 nan 8.290 nan 0.000 0.511 113 A N -0.146 122.789 122.820 0.191 0.000 2.304 113 A HA 0.793 5.113 4.320 -0.000 0.000 0.271 113 A C 1.131 178.737 177.584 0.037 0.000 1.091 113 A CA 0.733 52.807 52.037 0.061 0.000 0.812 113 A CB 0.596 19.548 19.000 -0.079 0.000 1.056 113 A HN 0.275 nan 8.150 nan 0.000 0.489 114 K N -0.114 120.289 120.400 0.005 0.000 2.276 114 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 114 K C -0.170 176.467 176.600 0.061 0.000 1.052 114 K CA 0.733 57.035 56.287 0.025 0.000 0.984 114 K CB 0.157 32.672 32.500 0.025 0.000 0.836 114 K HN 0.462 nan 8.250 nan 0.000 0.490 115 K N 1.065 121.484 120.400 0.031 0.000 2.469 115 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 115 K C -1.141 175.457 176.600 -0.004 0.000 0.939 115 K CA -0.709 55.615 56.287 0.063 0.000 0.812 115 K CB 2.792 35.328 32.500 0.060 0.000 1.301 115 K HN -0.261 nan 8.250 nan 0.000 0.433 116 V N 3.385 123.324 119.914 0.042 0.000 2.483 116 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 116 V C -0.200 175.907 176.094 0.023 0.000 1.027 116 V CA -0.789 61.518 62.300 0.010 0.000 0.855 116 V CB 1.640 33.527 31.823 0.107 0.000 0.995 116 V HN 0.603 nan 8.190 nan 0.000 0.424 117 I N 5.851 126.408 120.570 -0.020 0.000 2.330 117 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 117 I C -0.179 175.963 176.117 0.043 0.000 1.025 117 I CA -0.274 61.025 61.300 -0.001 0.000 1.197 117 I CB 1.217 39.191 38.000 -0.043 0.000 1.358 117 I HN 0.456 nan 8.210 nan 0.000 0.467 118 I N 5.654 126.273 120.570 0.082 0.000 2.396 118 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 118 I C 1.163 177.368 176.117 0.147 0.000 1.056 118 I CA 0.065 61.439 61.300 0.123 0.000 1.365 118 I CB 1.089 39.165 38.000 0.125 0.000 1.407 118 I HN 0.628 nan 8.210 nan 0.000 0.509 119 S N 5.435 121.245 115.700 0.183 0.000 3.122 119 S HA 0.595 5.065 4.470 -0.000 0.000 0.249 119 S C 0.105 174.852 174.600 0.245 0.000 1.334 119 S CA -0.243 58.146 58.200 0.314 0.000 1.251 119 S CB -0.334 63.066 63.200 0.333 0.000 1.034 119 S HN 0.777 nan 8.310 nan 0.000 0.478 120 A N 0.555 123.483 122.820 0.180 0.000 2.490 120 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 120 A C -3.278 174.349 177.584 0.072 0.000 1.047 120 A CA -1.412 50.669 52.037 0.073 0.000 0.632 120 A CB -0.166 18.852 19.000 0.030 0.000 1.323 120 A HN 0.317 nan 8.150 nan 0.000 0.448 121 P HA 0.419 nan 4.420 nan 0.000 0.272 121 P C -0.906 176.418 177.300 0.041 0.000 1.248 121 P CA 0.295 63.414 63.100 0.032 0.000 0.799 121 P CB 0.290 31.997 31.700 0.012 0.000 0.997 122 K N 1.536 121.964 120.400 0.046 0.000 2.565 122 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 122 K C -0.596 176.029 176.600 0.042 0.000 0.958 122 K CA -0.428 55.882 56.287 0.038 0.000 0.806 122 K CB 0.456 32.980 32.500 0.040 0.000 1.194 122 K HN 0.328 nan 8.250 nan 0.000 0.434 123 N N 1.042 119.762 118.700 0.033 0.000 2.782 123 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 123 N C -0.321 175.212 175.510 0.038 0.000 1.101 123 N CA 1.083 54.153 53.050 0.034 0.000 0.764 123 N CB -0.682 37.829 38.487 0.040 0.000 1.122 123 N HN 0.821 nan 8.380 nan 0.000 0.561 124 E N 0.998 121.218 120.200 0.033 0.000 2.404 124 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 124 E C 0.375 176.977 176.600 0.005 0.000 1.074 124 E CA 0.087 56.505 56.400 0.031 0.000 0.917 124 E CB 0.754 30.468 29.700 0.024 0.000 0.965 124 E HN -0.012 nan 8.360 nan 0.000 0.433 125 D N 1.103 121.504 120.400 0.001 0.000 2.219 125 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 125 D C 0.680 176.860 176.300 -0.200 0.000 0.970 125 D CA 1.056 55.036 54.000 -0.033 0.000 0.851 125 D CB 0.214 41.027 40.800 0.020 0.000 0.943 125 D HN 0.476 nan 8.370 nan 0.000 0.488 126 I N -1.229 119.213 120.570 -0.213 0.000 2.763 126 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 126 I C -1.577 174.468 176.117 -0.119 0.000 1.610 126 I CA -0.261 60.884 61.300 -0.259 0.000 1.002 126 I CB 2.148 39.785 38.000 -0.605 0.000 1.416 126 I HN -0.352 nan 8.210 nan 0.000 0.479 127 T N 6.874 121.380 114.554 -0.079 0.000 2.797 127 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 127 T C -0.518 174.160 174.700 -0.037 0.000 0.991 127 T CA -0.250 61.828 62.100 -0.037 0.000 0.979 127 T CB 0.997 69.853 68.868 -0.021 0.000 0.943 127 T HN 0.269 nan 8.240 nan 0.000 0.444 128 I N 2.526 123.077 120.570 -0.031 0.000 2.608 128 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 128 I C -0.818 175.267 176.117 -0.053 0.000 1.049 128 I CA -1.165 60.108 61.300 -0.045 0.000 1.063 128 I CB 2.359 40.325 38.000 -0.058 0.000 1.248 128 I HN 0.245 nan 8.210 nan 0.000 0.424 129 V N 6.205 126.080 119.914 -0.066 0.000 2.409 129 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 129 V C 0.191 176.225 176.094 -0.099 0.000 1.017 129 V CA -0.732 61.528 62.300 -0.066 0.000 0.841 129 V CB 1.564 33.356 31.823 -0.052 0.000 1.003 129 V HN 0.603 nan 8.190 nan 0.000 0.426 130 M N 3.426 122.953 119.600 -0.122 0.000 2.261 130 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 130 M C 1.447 177.683 176.300 -0.107 0.000 1.343 130 M CA 1.445 56.654 55.300 -0.152 0.000 1.003 130 M CB -0.510 32.002 32.600 -0.146 0.000 1.848 130 M HN 1.052 nan 8.290 nan 0.000 0.456 131 G N 2.684 111.413 108.800 -0.118 0.000 2.195 131 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 131 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 131 G C 0.482 175.346 174.900 -0.060 0.000 0.984 131 G CA 0.227 45.283 45.100 -0.073 0.000 0.633 131 G HN 0.546 nan 8.290 nan 0.000 0.525 132 V N 0.422 120.293 119.914 -0.071 0.000 3.090 132 V HA 0.266 4.386 4.120 -0.000 0.000 0.237 132 V C 1.271 177.335 176.094 -0.051 0.000 1.209 132 V CA 1.609 63.876 62.300 -0.055 0.000 1.209 132 V CB 0.494 32.283 31.823 -0.056 0.000 0.971 132 V HN 0.757 nan 8.190 nan 0.000 0.477 133 N N 0.226 118.887 118.700 -0.065 0.000 2.361 133 N HA -0.041 4.699 4.740 -0.000 0.000 0.253 133 N C 1.251 176.733 175.510 -0.046 0.000 1.413 133 N CA 0.150 53.175 53.050 -0.041 0.000 0.821 133 N CB -0.181 38.291 38.487 -0.023 0.000 1.380 133 N HN 0.470 nan 8.380 nan 0.000 0.493 134 Q N 1.081 120.798 119.800 -0.138 0.000 2.291 134 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 134 Q C 0.578 176.585 176.000 0.011 0.000 0.976 134 Q CA 1.623 57.289 55.803 -0.228 0.000 0.875 134 Q CB -0.483 27.792 28.738 -0.771 0.000 0.927 134 Q HN 0.523 nan 8.270 nan 0.000 0.450 135 D N 0.800 121.225 120.400 0.042 0.000 2.309 135 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 135 D C 1.123 177.522 176.300 0.164 0.000 0.968 135 D CA 0.675 54.766 54.000 0.152 0.000 0.882 135 D CB -0.045 40.806 40.800 0.084 0.000 0.918 135 D HN 0.105 nan 8.370 nan 0.000 0.503 136 K N -0.154 120.333 120.400 0.144 0.000 2.418 136 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 136 K C 0.849 177.601 176.600 0.254 0.000 1.035 136 K CA -0.282 56.094 56.287 0.149 0.000 1.003 136 K CB -0.478 32.080 32.500 0.098 0.000 0.793 136 K HN 0.333 nan 8.250 nan 0.000 0.494 137 Y N 3.047 123.471 120.300 0.206 0.000 2.183 137 Y HA -0.021 4.529 4.550 -0.000 0.000 0.380 137 Y C -1.290 174.747 175.900 0.228 0.000 1.308 137 Y CA -0.371 57.920 58.100 0.318 0.000 1.813 137 Y CB 0.236 38.889 38.460 0.323 0.000 1.584 137 Y HN -0.075 nan 8.280 nan 0.000 0.665 138 P HA 0.159 nan 4.420 nan 0.000 0.411 138 P C 0.249 177.411 177.300 -0.230 0.000 1.133 138 P CA 0.318 63.141 63.100 -0.462 0.000 1.549 138 P CB 1.195 32.810 31.700 -0.142 0.000 1.380 139 K N 0.391 120.636 120.400 -0.259 0.000 2.361 139 K HA 0.337 4.657 4.320 -0.000 0.000 0.196 139 K C 1.570 178.083 176.600 -0.145 0.000 1.039 139 K CA 0.788 57.005 56.287 -0.116 0.000 1.001 139 K CB 0.100 32.540 32.500 -0.101 0.000 0.795 139 K HN 0.091 nan 8.250 nan 0.000 0.495 140 A N -0.005 122.564 122.820 -0.419 0.000 2.419 140 A HA 0.137 4.457 4.320 -0.000 0.000 0.233 140 A C -0.220 177.024 177.584 -0.567 0.000 1.217 140 A CA -0.164 51.607 52.037 -0.444 0.000 0.944 140 A CB -0.026 18.733 19.000 -0.403 0.000 1.025 140 A HN 0.255 nan 8.150 nan 0.000 0.524 141 H N -0.276 118.439 119.070 -0.592 0.000 2.638 141 H HA 0.451 5.007 4.556 -0.000 0.000 0.317 141 H C 0.097 175.218 175.328 -0.346 0.000 1.006 141 H CA -0.791 55.011 56.048 -0.411 0.000 1.222 141 H CB 0.845 30.525 29.762 -0.138 0.000 1.419 141 H HN 0.356 nan 8.280 nan 0.000 0.489 142 H N 1.595 120.796 119.070 0.219 0.000 2.800 142 H HA 0.137 4.693 4.556 -0.000 0.000 0.257 142 H C 0.199 175.609 175.328 0.136 0.000 0.967 142 H CA 0.220 56.363 56.048 0.159 0.000 1.192 142 H CB 1.002 30.827 29.762 0.106 0.000 1.441 142 H HN 0.246 nan 8.280 nan 0.000 0.461 143 V N 3.359 123.392 119.914 0.199 0.000 2.293 143 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 143 V C -0.510 175.641 176.094 0.094 0.000 1.021 143 V CA -0.410 61.976 62.300 0.143 0.000 0.815 143 V CB 0.908 32.812 31.823 0.135 0.000 1.025 143 V HN 0.045 nan 8.190 nan 0.000 0.448 144 I N 3.597 124.217 120.570 0.083 0.000 2.441 144 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 144 I C 0.336 176.475 176.117 0.038 0.000 0.994 144 I CA 0.021 61.348 61.300 0.045 0.000 1.144 144 I CB 2.119 40.146 38.000 0.046 0.000 1.314 144 I HN 0.514 nan 8.210 nan 0.000 0.445 145 S N 3.889 119.605 115.700 0.026 0.000 2.489 145 S HA 0.315 4.785 4.470 -0.000 0.000 0.291 145 S C 0.427 175.051 174.600 0.040 0.000 1.151 145 S CA -0.542 57.687 58.200 0.047 0.000 1.082 145 S CB 0.527 63.754 63.200 0.045 0.000 1.019 145 S HN 0.756 nan 8.310 nan 0.000 0.492 146 N N 2.834 121.583 118.700 0.081 0.000 2.251 146 N HA 0.285 5.025 4.740 -0.000 0.000 0.217 146 N C 0.508 176.129 175.510 0.185 0.000 1.124 146 N CA 0.437 53.524 53.050 0.061 0.000 0.843 146 N CB -0.067 38.396 38.487 -0.040 0.000 1.024 146 N HN 0.910 nan 8.380 nan 0.000 0.501 147 A N 0.410 123.325 122.820 0.158 0.000 6.366 147 A HA -0.226 4.094 4.320 -0.000 0.000 0.248 147 A C 0.213 177.904 177.584 0.177 0.000 2.181 147 A CA 0.604 52.723 52.037 0.136 0.000 0.702 147 A CB -1.829 17.225 19.000 0.089 0.000 1.003 147 A HN 0.580 nan 8.150 nan 0.000 0.367 148 S N -0.828 114.910 115.700 0.064 0.000 2.713 148 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 148 S C 1.279 175.854 174.600 -0.043 0.000 1.161 148 S CA 0.480 58.633 58.200 -0.077 0.000 0.999 148 S CB 1.600 64.772 63.200 -0.048 0.000 1.039 148 S HN 2.366 nan 8.310 nan 0.000 0.548 149 A N 1.082 123.804 122.820 -0.164 0.000 1.930 149 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 149 A C 2.126 179.709 177.584 -0.001 0.000 1.175 149 A CA 1.941 54.032 52.037 0.090 0.000 0.627 149 A CB -1.809 17.317 19.000 0.210 0.000 0.815 149 A HN 0.874 nan 8.150 nan 0.000 0.443 150 T N -0.215 114.345 114.554 0.011 0.000 2.746 150 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 150 T C 1.968 176.529 174.700 -0.231 0.000 1.039 150 T CA 1.954 63.942 62.100 -0.187 0.000 1.142 150 T CB -0.516 68.389 68.868 0.063 0.000 0.866 150 T HN 0.530 nan 8.240 nan 0.000 0.444 151 T N 1.972 116.461 114.554 -0.108 0.000 2.867 151 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 151 T C 1.916 176.548 174.700 -0.113 0.000 1.057 151 T CA 1.018 63.055 62.100 -0.106 0.000 1.136 151 T CB -0.398 68.439 68.868 -0.050 0.000 0.874 151 T HN 0.366 nan 8.240 nan 0.000 0.466 152 N N 0.026 118.691 118.700 -0.057 0.000 2.381 152 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 152 N C 1.897 177.345 175.510 -0.102 0.000 1.025 152 N CA 0.566 53.600 53.050 -0.028 0.000 0.888 152 N CB -0.232 38.317 38.487 0.103 0.000 0.965 152 N HN 0.404 nan 8.380 nan 0.000 0.438 153 C N -0.685 118.463 119.300 -0.253 0.000 2.522 153 C HA 0.220 4.680 4.460 -0.000 0.000 0.280 153 C C 2.356 177.227 174.990 -0.197 0.000 1.303 153 C CA -0.041 58.806 59.018 -0.285 0.000 1.709 153 C CB -1.029 26.230 27.740 -0.801 0.000 2.071 153 C HN 0.435 nan 8.230 nan 0.000 0.492 154 L N 2.391 123.421 121.223 -0.321 0.000 2.023 154 L HA 0.191 4.530 4.340 -0.000 0.000 0.205 154 L C 2.713 179.205 176.870 -0.629 0.000 1.073 154 L CA 2.629 57.135 54.840 -0.556 0.000 0.745 154 L CB -1.236 40.592 42.059 -0.385 0.000 0.900 154 L HN 0.360 nan 8.230 nan 0.000 0.435 155 A N 0.171 122.787 122.820 -0.339 0.000 1.903 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 155 A C 0.171 177.631 177.584 -0.207 0.000 1.191 155 A CA 2.383 54.273 52.037 -0.246 0.000 0.638 155 A CB -2.210 16.703 19.000 -0.146 0.000 0.823 155 A HN 0.461 nan 8.150 nan 0.000 0.451 156 P HA -0.164 nan 4.420 nan 0.000 0.215 156 P C 1.396 178.717 177.300 0.035 0.000 1.153 156 P CA 1.610 64.691 63.100 -0.032 0.000 0.853 156 P CB -0.200 31.516 31.700 0.027 0.000 0.788 157 F N -1.752 118.199 119.950 0.002 0.000 2.664 157 F HA 0.430 4.957 4.527 -0.000 0.000 0.296 157 F C 1.904 177.723 175.800 0.032 0.000 1.125 157 F CA 0.308 58.323 58.000 0.024 0.000 1.444 157 F CB -1.404 37.617 39.000 0.035 0.000 1.114 157 F HN -0.199 nan 8.300 nan 0.000 0.576 158 A N 1.506 124.112 122.820 -0.357 0.000 1.968 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 158 A C 2.403 179.975 177.584 -0.021 0.000 1.169 158 A CA 1.535 53.453 52.037 -0.199 0.000 0.638 158 A CB -0.741 18.064 19.000 -0.326 0.000 0.812 158 A HN 0.486 nan 8.150 nan 0.000 0.446 159 K N -0.018 120.360 120.400 -0.036 0.000 2.057 159 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 159 K C 1.732 178.357 176.600 0.042 0.000 1.049 159 K CA 1.732 58.028 56.287 0.015 0.000 0.931 159 K CB -0.272 32.222 32.500 -0.010 0.000 0.714 159 K HN 0.215 nan 8.250 nan 0.000 0.440 160 V N 1.923 121.870 119.914 0.056 0.000 2.307 160 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 160 V C 2.395 178.482 176.094 -0.011 0.000 1.045 160 V CA 1.555 63.871 62.300 0.026 0.000 1.024 160 V CB -0.368 31.505 31.823 0.083 0.000 0.651 160 V HN 0.318 nan 8.190 nan 0.000 0.449 161 L N -0.578 120.723 121.223 0.130 0.000 2.083 161 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 161 L C 2.616 179.568 176.870 0.136 0.000 1.083 161 L CA 1.979 56.950 54.840 0.218 0.000 0.752 161 L CB -0.770 41.495 42.059 0.343 0.000 0.899 161 L HN 0.444 nan 8.230 nan 0.000 0.433 162 H N 0.405 119.484 119.070 0.016 0.000 2.326 162 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 162 H C 2.120 177.412 175.328 -0.061 0.000 1.081 162 H CA 1.747 57.792 56.048 -0.004 0.000 1.334 162 H CB 0.151 29.906 29.762 -0.012 0.000 1.385 162 H HN 0.295 nan 8.280 nan 0.000 0.504 163 E N -0.332 119.767 120.200 -0.168 0.000 2.106 163 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 163 E C 2.110 178.524 176.600 -0.309 0.000 0.984 163 E CA 0.957 57.212 56.400 -0.242 0.000 0.806 163 E CB 0.151 29.767 29.700 -0.140 0.000 0.750 163 E HN 0.546 nan 8.360 nan 0.000 0.458 164 Q N -0.675 118.851 119.800 -0.456 0.000 2.123 164 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 164 Q C 1.578 177.126 176.000 -0.755 0.000 0.958 164 Q CA 1.094 56.435 55.803 -0.770 0.000 0.841 164 Q CB 0.199 28.116 28.738 -1.369 0.000 0.915 164 Q HN 0.339 nan 8.270 nan 0.000 0.455 165 F N -0.925 119.012 119.950 -0.023 0.000 2.752 165 F HA 0.435 4.962 4.527 -0.000 0.000 0.310 165 F C 0.811 176.599 175.800 -0.020 0.000 1.097 165 F CA 0.084 58.077 58.000 -0.012 0.000 1.238 165 F CB 0.224 39.234 39.000 0.017 0.000 1.061 165 F HN 0.012 nan 8.300 nan 0.000 0.591 166 G N 2.417 111.248 108.800 0.051 0.000 3.450 166 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.668 166 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.668 166 G C -0.667 174.379 174.900 0.243 0.000 0.941 166 G CA -0.814 44.309 45.100 0.038 0.000 0.766 166 G HN 0.224 nan 8.290 nan 0.000 0.451 167 I N 2.970 123.814 120.570 0.457 0.000 2.325 167 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 167 I C 1.741 177.950 176.117 0.153 0.000 1.019 167 I CA -0.845 60.600 61.300 0.243 0.000 1.302 167 I CB 1.365 39.455 38.000 0.149 0.000 1.401 167 I HN 0.320 nan 8.210 nan 0.000 0.485 168 V N 6.358 126.332 119.914 0.100 0.000 2.302 168 V HA 0.009 4.129 4.120 -0.000 0.000 0.243 168 V C 0.713 176.826 176.094 0.031 0.000 1.036 168 V CA 1.250 63.588 62.300 0.063 0.000 1.020 168 V CB -0.535 31.319 31.823 0.051 0.000 0.657 168 V HN 0.904 nan 8.190 nan 0.000 0.453 169 R N -1.225 119.291 120.500 0.027 0.000 2.709 169 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 169 R C -0.747 175.561 176.300 0.012 0.000 1.038 169 R CA -0.317 55.788 56.100 0.007 0.000 0.872 169 R CB 1.404 31.707 30.300 0.005 0.000 1.259 169 R HN 0.200 nan 8.270 nan 0.000 0.473 170 G N 1.336 110.137 108.800 0.001 0.000 2.677 170 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 170 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 170 G C -1.270 173.629 174.900 -0.000 0.000 1.435 170 G CA -1.042 44.063 45.100 0.009 0.000 0.826 170 G HN 0.342 nan 8.290 nan 0.000 0.491 171 M N 0.736 120.340 119.600 0.007 0.000 2.457 171 M HA 0.576 5.056 4.480 -0.000 0.000 0.300 171 M C -0.527 175.779 176.300 0.010 0.000 1.141 171 M CA -0.752 54.550 55.300 0.003 0.000 0.901 171 M CB 2.442 35.043 32.600 0.002 0.000 1.687 171 M HN 0.776 nan 8.290 nan 0.000 0.449 172 M N 0.428 120.032 119.600 0.006 0.000 2.619 172 M HA 0.841 5.321 4.480 -0.000 0.000 0.297 172 M C -1.188 175.120 176.300 0.014 0.000 1.229 172 M CA -0.260 55.050 55.300 0.016 0.000 0.860 172 M CB 2.531 35.139 32.600 0.015 0.000 1.741 172 M HN 0.443 nan 8.290 nan 0.000 0.462 173 T N 0.716 115.282 114.554 0.020 0.000 2.921 173 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 173 T C -1.300 173.424 174.700 0.039 0.000 1.013 173 T CA -0.598 61.515 62.100 0.022 0.000 0.990 173 T CB 1.788 70.661 68.868 0.009 0.000 1.023 173 T HN 0.823 nan 8.240 nan 0.000 0.447 174 T N 2.727 117.322 114.554 0.069 0.000 2.772 174 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 174 T C -0.299 174.466 174.700 0.110 0.000 0.994 174 T CA -0.475 61.699 62.100 0.122 0.000 0.951 174 T CB 0.232 69.240 68.868 0.234 0.000 0.933 174 T HN 0.340 nan 8.240 nan 0.000 0.447 175 V N 7.874 127.819 119.914 0.051 0.000 2.370 175 V HA 0.260 4.380 4.120 -0.000 0.000 0.257 175 V C 0.428 176.547 176.094 0.042 0.000 1.064 175 V CA -0.487 61.833 62.300 0.032 0.000 0.975 175 V CB -0.266 31.542 31.823 -0.024 0.000 1.067 175 V HN 0.790 nan 8.190 nan 0.000 0.485 176 H N 3.173 122.230 119.070 -0.021 0.000 2.469 176 H HA 0.446 5.002 4.556 -0.000 0.000 0.342 176 H C 0.069 175.360 175.328 -0.062 0.000 1.115 176 H CA -0.399 55.619 56.048 -0.051 0.000 1.204 176 H CB 2.064 31.825 29.762 -0.002 0.000 1.492 176 H HN 0.571 nan 8.280 nan 0.000 0.499 177 S N 3.186 118.877 115.700 -0.014 0.000 2.584 177 S HA 0.045 4.515 4.470 -0.000 0.000 0.270 177 S C -0.408 174.270 174.600 0.131 0.000 1.346 177 S CA -0.388 57.770 58.200 -0.071 0.000 1.018 177 S CB 0.003 63.045 63.200 -0.264 0.000 0.899 177 S HN 0.477 nan 8.310 nan 0.000 0.542 178 Y N 0.388 120.748 120.300 0.101 0.000 2.357 178 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 178 Y C 0.754 176.698 175.900 0.074 0.000 1.260 178 Y CA -0.882 57.259 58.100 0.068 0.000 1.425 178 Y CB -0.417 38.060 38.460 0.028 0.000 1.326 178 Y HN 0.616 nan 8.280 nan 0.000 0.580 179 T N -2.131 112.600 114.554 0.295 0.000 2.831 179 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 179 T C 0.301 175.101 174.700 0.167 0.000 1.070 179 T CA -1.033 61.188 62.100 0.201 0.000 1.010 179 T CB 1.179 70.112 68.868 0.109 0.000 1.264 179 T HN 0.605 nan 8.240 nan 0.000 0.532 180 N N 0.369 119.140 118.700 0.118 0.000 2.609 180 N HA -0.030 4.710 4.740 -0.000 0.000 0.190 180 N C 0.858 176.410 175.510 0.070 0.000 1.157 180 N CA 0.648 53.749 53.050 0.085 0.000 0.918 180 N CB -0.293 38.235 38.487 0.068 0.000 0.978 180 N HN 0.741 nan 8.380 nan 0.000 0.448 181 D N -0.170 120.277 120.400 0.079 0.000 2.349 181 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 181 D C 0.558 176.958 176.300 0.166 0.000 1.016 181 D CA 0.389 54.454 54.000 0.108 0.000 0.870 181 D CB 0.498 41.355 40.800 0.095 0.000 0.917 181 D HN 0.235 nan 8.370 nan 0.000 0.524 182 Q N -0.407 119.446 119.800 0.089 0.000 2.173 182 Q HA 0.453 4.793 4.340 -0.000 0.000 0.186 182 Q C -0.203 175.822 176.000 0.041 0.000 1.018 182 Q CA -0.717 55.109 55.803 0.038 0.000 1.064 182 Q CB 0.978 29.714 28.738 -0.003 0.000 1.130 182 Q HN -0.070 nan 8.270 nan 0.000 0.553 183 R N 0.690 121.185 120.500 -0.008 0.000 2.621 183 R HA 0.317 4.657 4.340 -0.000 0.000 0.292 183 R C 0.912 177.169 176.300 -0.072 0.000 0.969 183 R CA -0.550 55.542 56.100 -0.013 0.000 0.887 183 R CB 1.068 31.379 30.300 0.018 0.000 1.180 183 R HN 0.630 nan 8.270 nan 0.000 0.450 184 I N 1.471 121.997 120.570 -0.073 0.000 2.091 184 I HA -0.168 4.002 4.170 -0.000 0.000 0.239 184 I C 1.075 177.144 176.117 -0.081 0.000 1.061 184 I CA 1.809 63.050 61.300 -0.099 0.000 1.317 184 I CB -0.209 37.751 38.000 -0.067 0.000 1.031 184 I HN 0.410 nan 8.210 nan 0.000 0.401 185 L N -0.485 120.708 121.223 -0.050 0.000 2.303 185 L HA 0.298 4.638 4.340 -0.000 0.000 0.256 185 L C -0.659 176.196 176.870 -0.025 0.000 1.034 185 L CA -1.181 53.636 54.840 -0.038 0.000 0.832 185 L CB 1.504 43.546 42.059 -0.028 0.000 1.403 185 L HN -0.057 nan 8.230 nan 0.000 0.419 186 D N 2.666 123.053 120.400 -0.020 0.000 2.662 186 D HA 0.221 4.861 4.640 -0.000 0.000 0.237 186 D C -0.578 175.722 176.300 -0.001 0.000 1.154 186 D CA 1.107 55.100 54.000 -0.011 0.000 0.861 186 D CB 0.236 41.030 40.800 -0.010 0.000 1.146 186 D HN 0.208 nan 8.370 nan 0.000 0.518 187 L N 3.043 124.273 121.223 0.012 0.000 2.518 187 L HA 0.344 4.684 4.340 -0.000 0.000 0.257 187 L C -2.287 174.610 176.870 0.045 0.000 0.980 187 L CA -2.018 52.834 54.840 0.021 0.000 0.837 187 L CB 2.654 44.725 42.059 0.020 0.000 1.410 187 L HN 0.109 nan 8.230 nan 0.000 0.410 191 K N 1.205 121.687 120.400 0.136 0.000 2.152 191 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 191 K C 0.237 176.962 176.600 0.208 0.000 1.048 191 K CA 1.458 57.826 56.287 0.135 0.000 0.933 191 K CB 0.333 32.859 32.500 0.042 0.000 0.721 191 K HN 0.183 nan 8.250 nan 0.000 0.447 192 D N 1.123 121.759 120.400 0.394 0.000 2.412 192 D HA 0.123 4.763 4.640 -0.000 0.000 0.224 192 D C 0.850 177.132 176.300 -0.030 0.000 1.093 192 D CA -0.393 53.651 54.000 0.074 0.000 0.850 192 D CB 1.153 41.911 40.800 -0.070 0.000 1.046 192 D HN 0.096 nan 8.370 nan 0.000 0.507 193 L N 3.402 124.622 121.223 -0.005 0.000 2.353 193 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 193 L C 2.348 179.183 176.870 -0.057 0.000 1.133 193 L CA 0.622 55.452 54.840 -0.017 0.000 0.798 193 L CB -0.135 41.923 42.059 -0.003 0.000 0.922 193 L HN 0.274 nan 8.230 nan 0.000 0.445 194 R N 0.273 120.721 120.500 -0.087 0.000 2.062 194 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 194 R C 2.132 178.344 176.300 -0.147 0.000 1.125 194 R CA 0.775 56.820 56.100 -0.092 0.000 0.966 194 R CB -0.384 29.869 30.300 -0.079 0.000 0.861 194 R HN 0.369 nan 8.270 nan 0.000 0.433 195 R N 0.813 121.148 120.500 -0.276 0.000 2.328 195 R HA 0.053 4.393 4.340 -0.000 0.000 0.207 195 R C 1.845 177.935 176.300 -0.351 0.000 1.056 195 R CA 0.778 56.630 56.100 -0.413 0.000 1.016 195 R CB -0.119 29.706 30.300 -0.791 0.000 0.872 195 R HN 0.158 nan 8.270 nan 0.000 0.471 196 A N 1.121 123.815 122.820 -0.210 0.000 2.167 196 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 196 A C 0.602 178.166 177.584 -0.034 0.000 1.151 196 A CA 0.379 52.395 52.037 -0.035 0.000 0.735 196 A CB 0.103 19.119 19.000 0.028 0.000 0.802 196 A HN 0.006 nan 8.150 nan 0.000 0.467 197 R N -0.084 120.381 120.500 -0.059 0.000 2.459 197 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 197 R C 0.254 176.524 176.300 -0.051 0.000 1.050 197 R CA 0.071 56.144 56.100 -0.044 0.000 1.055 197 R CB 0.008 30.284 30.300 -0.040 0.000 1.045 197 R HN 0.205 nan 8.270 nan 0.000 0.495 198 A N 2.214 125.007 122.820 -0.046 0.000 2.522 198 A HA 0.025 4.345 4.320 -0.000 0.000 0.275 198 A C 1.540 179.078 177.584 -0.077 0.000 1.058 198 A CA 0.877 52.877 52.037 -0.061 0.000 0.880 198 A CB -0.438 18.533 19.000 -0.047 0.000 0.946 198 A HN 0.862 nan 8.150 nan 0.000 0.526 199 A N 3.209 125.954 122.820 -0.125 0.000 1.940 199 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 199 A C 2.128 179.630 177.584 -0.137 0.000 1.176 199 A CA 2.061 54.006 52.037 -0.153 0.000 0.631 199 A CB -0.412 18.416 19.000 -0.287 0.000 0.814 199 A HN 1.868 nan 8.150 nan 0.000 0.446 200 A N -1.444 121.263 122.820 -0.189 0.000 2.307 200 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 200 A C 1.441 179.024 177.584 -0.002 0.000 1.228 200 A CA 0.484 52.481 52.037 -0.067 0.000 0.857 200 A CB -0.031 18.905 19.000 -0.106 0.000 0.897 200 A HN 0.366 nan 8.150 nan 0.000 0.495 201 E N -0.415 119.775 120.200 -0.015 0.000 2.447 201 E HA 0.193 4.543 4.350 -0.000 0.000 0.204 201 E C -0.198 176.407 176.600 0.008 0.000 0.977 201 E CA 0.394 56.793 56.400 -0.003 0.000 0.950 201 E CB 0.635 30.325 29.700 -0.016 0.000 0.975 201 E HN 0.402 nan 8.360 nan 0.000 0.496 202 S N -0.182 115.526 115.700 0.012 0.000 2.685 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.282 202 S C -0.243 174.374 174.600 0.028 0.000 1.159 202 S CA -0.687 57.522 58.200 0.015 0.000 0.833 202 S CB 1.725 64.926 63.200 0.001 0.000 1.151 202 S HN -0.016 nan 8.310 nan 0.000 0.485 203 I N 1.921 122.504 120.570 0.021 0.000 2.325 203 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 203 I C -0.925 175.199 176.117 0.013 0.000 1.019 203 I CA -0.059 61.256 61.300 0.024 0.000 1.302 203 I CB 0.397 38.407 38.000 0.017 0.000 1.401 203 I HN 0.372 nan 8.210 nan 0.000 0.485 204 I N 8.817 129.395 120.570 0.013 0.000 2.390 204 I HA 0.317 4.487 4.170 -0.000 0.000 0.283 204 I C -2.394 173.716 176.117 -0.010 0.000 1.016 204 I CA -2.022 59.275 61.300 -0.005 0.000 1.151 204 I CB 1.396 39.386 38.000 -0.016 0.000 1.293 204 I HN 0.223 nan 8.210 nan 0.000 0.458 205 P HA 0.180 nan 4.420 nan 0.000 0.271 205 P C -0.348 176.936 177.300 -0.027 0.000 1.216 205 P CA 0.079 63.171 63.100 -0.014 0.000 0.776 205 P CB 1.017 32.710 31.700 -0.011 0.000 0.881 206 T N 0.279 114.816 114.554 -0.028 0.000 2.840 206 T HA 0.488 4.838 4.350 -0.000 0.000 0.317 206 T C -0.615 174.067 174.700 -0.031 0.000 1.401 206 T CA -0.496 61.579 62.100 -0.040 0.000 1.028 206 T CB 0.611 69.441 68.868 -0.064 0.000 1.317 206 T HN 0.418 nan 8.240 nan 0.000 0.495 207 T N 0.335 114.871 114.554 -0.029 0.000 2.788 207 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 207 T C 0.092 174.777 174.700 -0.025 0.000 1.007 207 T CA -0.412 61.675 62.100 -0.021 0.000 1.005 207 T CB 1.243 70.102 68.868 -0.015 0.000 1.012 207 T HN 0.798 nan 8.240 nan 0.000 0.530 208 T N -1.059 113.483 114.554 -0.019 0.000 3.087 208 T HA 0.539 4.889 4.350 -0.000 0.000 0.351 208 T C 0.526 175.216 174.700 -0.016 0.000 1.520 208 T CA -0.135 61.953 62.100 -0.020 0.000 1.111 208 T CB 0.950 69.809 68.868 -0.014 0.000 1.353 208 T HN 1.000 nan 8.240 nan 0.000 0.481 209 G N 1.370 110.160 108.800 -0.017 0.000 3.337 209 G HA2 0.465 4.425 3.960 -0.000 0.000 0.246 209 G HA3 0.465 4.425 3.960 -0.000 0.000 0.246 209 G C 1.430 176.315 174.900 -0.024 0.000 1.131 209 G CA 0.619 45.708 45.100 -0.018 0.000 0.773 209 G HN 0.987 nan 8.290 nan 0.000 0.544 210 A N 1.278 124.083 122.820 -0.026 0.000 1.883 210 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 210 A C 2.753 180.304 177.584 -0.056 0.000 1.186 210 A CA 2.279 54.294 52.037 -0.038 0.000 0.624 210 A CB -0.640 18.340 19.000 -0.033 0.000 0.822 210 A HN 0.722 nan 8.150 nan 0.000 0.444 211 A N -0.338 122.452 122.820 -0.050 0.000 1.902 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 211 A C 2.119 179.666 177.584 -0.061 0.000 1.181 211 A CA 1.811 53.811 52.037 -0.062 0.000 0.623 211 A CB -0.407 18.566 19.000 -0.045 0.000 0.818 211 A HN 0.557 nan 8.150 nan 0.000 0.443 212 K N -0.361 120.012 120.400 -0.045 0.000 2.155 212 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 212 K C 2.120 178.694 176.600 -0.044 0.000 1.052 212 K CA 0.810 57.072 56.287 -0.042 0.000 0.948 212 K CB -0.232 32.250 32.500 -0.029 0.000 0.728 212 K HN 0.419 nan 8.250 nan 0.000 0.448 213 A N 1.171 123.965 122.820 -0.042 0.000 2.070 213 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 213 A C 2.206 179.759 177.584 -0.052 0.000 1.159 213 A CA 0.978 52.991 52.037 -0.039 0.000 0.656 213 A CB -0.497 18.485 19.000 -0.031 0.000 0.800 213 A HN 0.056 nan 8.150 nan 0.000 0.453 214 V N -0.241 119.630 119.914 -0.071 0.000 2.594 214 V HA -0.265 3.854 4.120 -0.000 0.000 0.253 214 V C 2.910 178.956 176.094 -0.079 0.000 1.069 214 V CA 1.677 63.923 62.300 -0.089 0.000 1.082 214 V CB -1.094 30.656 31.823 -0.122 0.000 0.680 214 V HN 0.613 nan 8.190 nan 0.000 0.469 215 A N -0.241 122.537 122.820 -0.069 0.000 2.067 215 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 215 A C 2.137 179.693 177.584 -0.046 0.000 1.158 215 A CA 1.299 53.300 52.037 -0.061 0.000 0.661 215 A CB -0.406 18.563 19.000 -0.052 0.000 0.801 215 A HN 0.546 nan 8.150 nan 0.000 0.452 216 L N -0.388 120.811 121.223 -0.041 0.000 2.217 216 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 216 L C 2.255 179.105 176.870 -0.035 0.000 1.107 216 L CA 1.300 56.120 54.840 -0.033 0.000 0.783 216 L CB -0.284 41.758 42.059 -0.029 0.000 0.919 216 L HN 0.454 nan 8.230 nan 0.000 0.442 217 V N -4.468 115.421 119.914 -0.042 0.000 3.621 217 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 217 V C 0.854 176.923 176.094 -0.041 0.000 1.272 217 V CA -0.007 62.269 62.300 -0.041 0.000 1.080 217 V CB 0.368 32.162 31.823 -0.048 0.000 0.816 217 V HN 0.189 nan 8.190 nan 0.000 0.451 218 L N 1.155 122.348 121.223 -0.050 0.000 2.480 218 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 218 L C -1.959 174.877 176.870 -0.058 0.000 1.324 218 L CA -1.336 53.473 54.840 -0.051 0.000 0.916 218 L CB 1.939 43.955 42.059 -0.073 0.000 1.160 218 L HN 0.028 nan 8.230 nan 0.000 0.503 219 P HA -0.222 nan 4.420 nan 0.000 0.217 219 P C 1.035 178.310 177.300 -0.041 0.000 1.148 219 P CA 1.398 64.478 63.100 -0.032 0.000 0.834 219 P CB 0.314 32.006 31.700 -0.013 0.000 0.783 220 E N -0.873 119.303 120.200 -0.040 0.000 2.268 220 E HA -0.084 4.265 4.350 -0.000 0.000 0.195 220 E C 1.413 177.920 176.600 -0.156 0.000 0.995 220 E CA 0.649 57.022 56.400 -0.045 0.000 0.836 220 E CB -0.384 29.352 29.700 0.059 0.000 0.763 220 E HN 0.356 nan 8.360 nan 0.000 0.491 221 L N 1.014 122.117 121.223 -0.200 0.000 2.611 221 L HA 0.086 4.425 4.340 -0.000 0.000 0.229 221 L C 0.735 177.530 176.870 -0.125 0.000 1.137 221 L CA -0.272 54.433 54.840 -0.225 0.000 0.901 221 L CB -0.091 41.822 42.059 -0.244 0.000 1.098 221 L HN -0.107 nan 8.230 nan 0.000 0.456 222 K N 1.370 121.717 120.400 -0.087 0.000 2.491 222 K HA 0.123 4.443 4.320 -0.000 0.000 0.279 222 K C 1.208 177.779 176.600 -0.049 0.000 1.026 222 K CA 1.096 57.349 56.287 -0.057 0.000 1.070 222 K CB 0.125 32.602 32.500 -0.039 0.000 0.887 222 K HN 0.240 nan 8.250 nan 0.000 0.481 223 G N 3.825 112.599 108.800 -0.042 0.000 2.189 223 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 223 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 223 G C 0.606 175.485 174.900 -0.035 0.000 0.975 223 G CA 0.824 45.904 45.100 -0.033 0.000 0.644 223 G HN 0.679 nan 8.290 nan 0.000 0.537 224 K N -0.892 119.478 120.400 -0.051 0.000 2.354 224 K HA 0.440 4.760 4.320 -0.000 0.000 0.194 224 K C 0.764 177.337 176.600 -0.046 0.000 1.038 224 K CA 0.181 56.439 56.287 -0.048 0.000 1.052 224 K CB 0.571 33.029 32.500 -0.071 0.000 0.861 224 K HN 0.380 nan 8.250 nan 0.000 0.535 225 L N 0.733 121.925 121.223 -0.052 0.000 2.370 225 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 225 L C -0.562 176.285 176.870 -0.038 0.000 1.002 225 L CA -1.022 53.789 54.840 -0.048 0.000 0.818 225 L CB 1.704 43.721 42.059 -0.069 0.000 1.325 225 L HN -0.044 nan 8.230 nan 0.000 0.418 226 N N -0.116 118.566 118.700 -0.030 0.000 2.927 226 N HA 0.818 5.558 4.740 -0.000 0.000 0.248 226 N C -1.108 174.391 175.510 -0.018 0.000 1.443 226 N CA 0.032 53.068 53.050 -0.023 0.000 0.870 226 N CB 2.873 41.350 38.487 -0.017 0.000 1.444 226 N HN 0.810 nan 8.380 nan 0.000 0.519 227 G N -0.416 108.375 108.800 -0.014 0.000 2.340 227 G HA2 0.539 4.499 3.960 -0.000 0.000 0.299 227 G HA3 0.539 4.499 3.960 -0.000 0.000 0.299 227 G C -1.440 173.457 174.900 -0.005 0.000 1.291 227 G CA -0.261 44.834 45.100 -0.008 0.000 0.841 227 G HN 0.693 nan 8.290 nan 0.000 0.500 228 M N -1.550 118.050 119.600 0.001 0.000 3.079 228 M HA 0.930 5.410 4.480 -0.000 0.000 0.277 228 M C -0.853 175.454 176.300 0.012 0.000 1.317 228 M CA -1.039 54.262 55.300 0.001 0.000 0.793 228 M CB 1.756 34.356 32.600 -0.001 0.000 1.690 228 M HN 1.711 nan 8.290 nan 0.000 0.451 229 A N 0.941 123.766 122.820 0.008 0.000 2.469 229 A HA 0.929 5.249 4.320 -0.000 0.000 0.299 229 A C -1.355 176.239 177.584 0.018 0.000 1.098 229 A CA -0.866 51.184 52.037 0.023 0.000 0.737 229 A CB 2.213 21.213 19.000 0.001 0.000 1.312 229 A HN 0.924 nan 8.150 nan 0.000 0.414 230 M N 2.517 122.140 119.600 0.038 0.000 2.060 230 M HA 0.303 4.783 4.480 -0.000 0.000 0.275 230 M C -0.759 175.574 176.300 0.056 0.000 0.919 230 M CA -0.586 54.733 55.300 0.032 0.000 0.970 230 M CB 1.470 34.084 32.600 0.024 0.000 1.670 230 M HN 0.617 nan 8.290 nan 0.000 0.440 231 R N 2.195 122.723 120.500 0.046 0.000 2.389 231 R HA 0.556 4.896 4.340 -0.000 0.000 0.295 231 R C -0.378 175.975 176.300 0.087 0.000 1.075 231 R CA -0.209 55.939 56.100 0.079 0.000 1.005 231 R CB 0.640 30.974 30.300 0.057 0.000 0.987 231 R HN 0.585 nan 8.270 nan 0.000 0.452 232 V N 0.302 120.281 119.914 0.108 0.000 3.074 232 V HA 0.540 4.660 4.120 -0.000 0.000 0.314 232 V C -2.405 173.790 176.094 0.169 0.000 1.117 232 V CA -2.719 59.643 62.300 0.103 0.000 1.014 232 V CB 2.389 34.248 31.823 0.060 0.000 1.057 232 V HN 0.434 nan 8.190 nan 0.000 0.438 233 P HA 0.163 nan 4.420 nan 0.000 0.251 233 P C -0.209 177.188 177.300 0.163 0.000 1.624 233 P CA 0.670 63.933 63.100 0.271 0.000 0.907 233 P CB -0.894 30.905 31.700 0.164 0.000 1.867 234 T N -3.553 110.954 114.554 -0.079 0.000 2.876 234 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 234 T C -2.241 171.979 174.700 -0.799 0.000 1.014 234 T CA -2.448 59.497 62.100 -0.258 0.000 0.986 234 T CB 2.506 71.283 68.868 -0.151 0.000 1.021 234 T HN -0.177 nan 8.240 nan 0.000 0.458 235 P HA 0.087 nan 4.420 nan 0.000 0.224 235 P C 0.045 177.093 177.300 -0.420 0.000 1.157 235 P CA 0.657 63.345 63.100 -0.686 0.000 0.799 235 P CB 0.133 31.687 31.700 -0.243 0.000 0.809 236 N N -1.800 116.716 118.700 -0.306 0.000 2.859 236 N HA 0.358 5.098 4.740 -0.000 0.000 0.250 236 N C -1.948 173.449 175.510 -0.187 0.000 1.341 236 N CA -0.400 52.522 53.050 -0.213 0.000 0.881 236 N CB 1.279 39.670 38.487 -0.160 0.000 1.516 236 N HN -0.273 nan 8.380 nan 0.000 0.503 237 V N 0.222 120.012 119.914 -0.208 0.000 3.313 237 V HA -0.046 4.074 4.120 -0.000 0.000 0.477 237 V C -0.734 175.162 176.094 -0.330 0.000 0.682 237 V CA 0.146 62.322 62.300 -0.206 0.000 2.019 237 V CB -1.271 30.515 31.823 -0.063 0.000 2.473 237 V HN 0.836 nan 8.190 nan 0.000 0.500 238 S N 1.965 117.318 115.700 -0.579 0.000 2.732 238 S HA 0.944 5.414 4.470 -0.000 0.000 0.293 238 S C -0.668 173.673 174.600 -0.432 0.000 1.159 238 S CA -0.306 57.487 58.200 -0.679 0.000 0.847 238 S CB 2.532 64.952 63.200 -1.301 0.000 1.169 238 S HN 1.784 nan 8.310 nan 0.000 0.501 239 V N 1.369 121.171 119.914 -0.188 0.000 2.817 239 V HA 0.537 4.657 4.120 -0.000 0.000 0.303 239 V C -1.447 174.686 176.094 0.064 0.000 1.151 239 V CA -0.454 61.780 62.300 -0.109 0.000 0.929 239 V CB 1.771 33.210 31.823 -0.641 0.000 1.030 239 V HN 0.691 nan 8.190 nan 0.000 0.427 240 V N 5.209 125.201 119.914 0.131 0.000 2.509 240 V HA 0.485 4.605 4.120 -0.000 0.000 0.284 240 V C -0.374 175.727 176.094 0.012 0.000 1.047 240 V CA -0.159 62.203 62.300 0.104 0.000 0.952 240 V CB 1.775 33.679 31.823 0.135 0.000 0.988 240 V HN 0.960 nan 8.190 nan 0.000 0.469 241 D N 4.500 124.911 120.400 0.018 0.000 2.454 241 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 241 D C -1.061 175.267 176.300 0.047 0.000 1.129 241 D CA -0.371 53.620 54.000 -0.014 0.000 0.877 241 D CB 1.414 42.185 40.800 -0.049 0.000 1.082 241 D HN 0.332 nan 8.370 nan 0.000 0.537 242 L N 4.362 125.647 121.223 0.104 0.000 2.307 242 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 242 L C -1.443 175.478 176.870 0.084 0.000 1.023 242 L CA -0.618 54.302 54.840 0.133 0.000 0.810 242 L CB 1.764 43.999 42.059 0.293 0.000 1.231 242 L HN 0.208 nan 8.230 nan 0.000 0.423 243 V N 5.115 125.062 119.914 0.054 0.000 2.409 243 V HA 0.913 5.033 4.120 -0.000 0.000 0.291 243 V C -0.065 176.054 176.094 0.041 0.000 1.020 243 V CA -0.151 62.171 62.300 0.036 0.000 0.848 243 V CB 1.073 32.905 31.823 0.015 0.000 0.990 243 V HN 0.991 nan 8.190 nan 0.000 0.430 244 A N 3.803 126.652 122.820 0.048 0.000 2.475 244 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 244 A C -0.773 176.837 177.584 0.042 0.000 1.059 244 A CA -0.672 51.395 52.037 0.051 0.000 0.710 244 A CB 1.678 20.726 19.000 0.079 0.000 1.288 244 A HN 0.603 nan 8.150 nan 0.000 0.408 245 E N 1.014 121.238 120.200 0.040 0.000 2.200 245 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 245 E C -1.054 175.580 176.600 0.058 0.000 1.015 245 E CA -0.294 56.127 56.400 0.035 0.000 0.819 245 E CB 1.283 31.000 29.700 0.028 0.000 1.081 245 E HN 0.421 nan 8.360 nan 0.000 0.397 246 L N 2.448 123.704 121.223 0.055 0.000 2.334 246 L HA 0.239 4.579 4.340 -0.000 0.000 0.270 246 L C 1.534 178.448 176.870 0.074 0.000 1.018 246 L CA -0.036 54.857 54.840 0.088 0.000 0.811 246 L CB 0.826 42.934 42.059 0.082 0.000 1.271 246 L HN 0.543 nan 8.230 nan 0.000 0.443 247 E N 0.043 120.301 120.200 0.097 0.000 2.230 247 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 247 E C -0.166 176.473 176.600 0.063 0.000 0.987 247 E CA 0.797 57.240 56.400 0.071 0.000 0.841 247 E CB 0.325 30.066 29.700 0.069 0.000 0.783 247 E HN 0.399 nan 8.360 nan 0.000 0.481 248 K N 0.914 121.367 120.400 0.089 0.000 2.123 248 K HA 0.254 4.574 4.320 -0.000 0.000 0.248 248 K C -0.487 176.123 176.600 0.016 0.000 0.969 248 K CA -0.588 55.743 56.287 0.073 0.000 0.882 248 K CB 1.485 34.073 32.500 0.147 0.000 1.080 248 K HN -0.184 nan 8.250 nan 0.000 0.441 249 E N 1.585 121.784 120.200 -0.002 0.000 2.229 249 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 249 E C -0.974 175.577 176.600 -0.080 0.000 1.030 249 E CA -0.521 55.858 56.400 -0.036 0.000 0.836 249 E CB 0.913 30.602 29.700 -0.019 0.000 1.068 249 E HN 0.387 nan 8.360 nan 0.000 0.401 250 V N 0.787 120.615 119.914 -0.144 0.000 3.156 250 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 250 V C -0.252 175.745 176.094 -0.161 0.000 1.208 250 V CA -0.359 61.806 62.300 -0.224 0.000 1.063 250 V CB 1.641 33.152 31.823 -0.520 0.000 1.098 250 V HN 0.756 nan 8.190 nan 0.000 0.452 251 T N -2.520 111.939 114.554 -0.158 0.000 2.916 251 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 251 T C 0.711 175.350 174.700 -0.101 0.000 1.064 251 T CA -0.021 62.021 62.100 -0.097 0.000 1.011 251 T CB 1.496 70.331 68.868 -0.055 0.000 1.152 251 T HN 0.706 nan 8.240 nan 0.000 0.510 252 V N 1.182 121.059 119.914 -0.062 0.000 2.343 252 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 252 V C 2.622 178.709 176.094 -0.012 0.000 1.051 252 V CA 2.051 64.327 62.300 -0.040 0.000 1.036 252 V CB -1.022 30.788 31.823 -0.022 0.000 0.654 252 V HN 0.897 nan 8.190 nan 0.000 0.451 253 E N 0.044 120.242 120.200 -0.003 0.000 2.110 253 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 253 E C 2.173 178.788 176.600 0.024 0.000 0.988 253 E CA 1.352 57.764 56.400 0.020 0.000 0.804 253 E CB -0.267 29.442 29.700 0.016 0.000 0.745 253 E HN 0.753 nan 8.360 nan 0.000 0.458 254 E N 0.381 120.581 120.200 0.000 0.000 2.072 254 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 254 E C 1.890 178.541 176.600 0.085 0.000 0.985 254 E CA 1.203 57.620 56.400 0.029 0.000 0.801 254 E CB 0.120 29.806 29.700 -0.024 0.000 0.750 254 E HN 0.094 nan 8.360 nan 0.000 0.452 255 V N 1.602 121.504 119.914 -0.020 0.000 2.261 255 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 255 V C 2.056 178.239 176.094 0.149 0.000 1.047 255 V CA 2.296 64.632 62.300 0.059 0.000 1.015 255 V CB -0.823 30.963 31.823 -0.062 0.000 0.642 255 V HN 0.359 nan 8.190 nan 0.000 0.446 256 N N 0.006 118.773 118.700 0.112 0.000 2.104 256 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 256 N C 1.920 177.456 175.510 0.045 0.000 1.024 256 N CA 1.197 54.356 53.050 0.183 0.000 0.853 256 N CB -0.260 38.368 38.487 0.236 0.000 1.008 256 N HN 0.494 nan 8.380 nan 0.000 0.424 257 A N 1.142 123.975 122.820 0.022 0.000 1.902 257 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 257 A C 2.306 179.861 177.584 -0.049 0.000 1.181 257 A CA 1.686 53.692 52.037 -0.052 0.000 0.623 257 A CB -0.771 18.230 19.000 0.000 0.000 0.818 257 A HN 0.363 nan 8.150 nan 0.000 0.443 258 A N -0.341 122.515 122.820 0.060 0.000 1.933 258 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 258 A C 2.157 179.750 177.584 0.015 0.000 1.175 258 A CA 1.439 53.511 52.037 0.058 0.000 0.628 258 A CB -0.550 18.554 19.000 0.173 0.000 0.814 258 A HN 0.472 nan 8.150 nan 0.000 0.444 259 L N -0.810 120.440 121.223 0.044 0.000 2.093 259 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 259 L C 2.617 179.440 176.870 -0.077 0.000 1.085 259 L CA 1.806 56.677 54.840 0.053 0.000 0.755 259 L CB -0.372 41.782 42.059 0.157 0.000 0.904 259 L HN 0.442 nan 8.230 nan 0.000 0.435 260 K N 0.424 120.601 120.400 -0.371 0.000 2.097 260 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 260 K C 2.147 178.603 176.600 -0.240 0.000 1.050 260 K CA 1.134 57.065 56.287 -0.594 0.000 0.938 260 K CB -0.022 31.837 32.500 -1.068 0.000 0.718 260 K HN 0.250 nan 8.250 nan 0.000 0.442 261 A N 1.061 123.784 122.820 -0.162 0.000 1.902 261 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 261 A C 2.293 179.845 177.584 -0.053 0.000 1.181 261 A CA 1.855 53.839 52.037 -0.088 0.000 0.623 261 A CB -0.716 18.245 19.000 -0.065 0.000 0.818 261 A HN 0.465 nan 8.150 nan 0.000 0.443 262 A N -0.362 122.436 122.820 -0.037 0.000 1.929 262 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 262 A C 2.437 180.026 177.584 0.008 0.000 1.176 262 A CA 1.723 53.755 52.037 -0.008 0.000 0.628 262 A CB -0.839 18.169 19.000 0.013 0.000 0.816 262 A HN 1.008 nan 8.150 nan 0.000 0.444 263 A N -0.452 122.376 122.820 0.012 0.000 1.969 263 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 263 A C 1.824 179.424 177.584 0.025 0.000 1.169 263 A CA 1.534 53.596 52.037 0.043 0.000 0.635 263 A CB -0.248 18.804 19.000 0.087 0.000 0.810 263 A HN 0.421 nan 8.150 nan 0.000 0.445 264 E N -0.766 119.431 120.200 -0.004 0.000 2.442 264 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 264 E C 1.407 178.005 176.600 -0.003 0.000 1.030 264 E CA 0.789 57.188 56.400 -0.003 0.000 0.869 264 E CB 0.286 29.974 29.700 -0.020 0.000 0.857 264 E HN 0.567 nan 8.360 nan 0.000 0.505 265 G N 0.763 109.560 108.800 -0.005 0.000 2.665 265 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.204 265 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.204 265 G C 1.054 175.953 174.900 -0.001 0.000 1.883 265 G CA 0.253 45.350 45.100 -0.005 0.000 0.734 265 G HN 0.157 nan 8.290 nan 0.000 0.811 266 E N -0.167 120.030 120.200 -0.005 0.000 2.164 266 E HA -0.163 4.187 4.350 -0.000 0.000 0.206 266 E C 1.392 177.992 176.600 0.001 0.000 1.032 266 E CA 1.247 57.645 56.400 -0.004 0.000 0.832 266 E CB -0.213 29.481 29.700 -0.010 0.000 0.742 266 E HN 0.331 nan 8.360 nan 0.000 0.460 267 L N 0.525 121.753 121.223 0.010 0.000 3.066 267 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 267 L C 0.296 177.181 176.870 0.025 0.000 1.232 267 L CA -0.481 54.370 54.840 0.018 0.000 1.031 267 L CB 0.422 42.501 42.059 0.032 0.000 1.379 267 L HN -0.069 nan 8.230 nan 0.000 0.563 268 K N 0.743 121.155 120.400 0.020 0.000 2.489 268 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 268 K C 1.309 177.922 176.600 0.022 0.000 1.000 268 K CA 1.246 57.548 56.287 0.024 0.000 1.012 268 K CB 0.407 32.917 32.500 0.017 0.000 0.903 268 K HN 0.261 nan 8.250 nan 0.000 0.485 269 G N 3.530 112.347 108.800 0.028 0.000 2.253 269 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 269 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 269 G C 0.573 175.487 174.900 0.024 0.000 0.998 269 G CA 0.267 45.380 45.100 0.020 0.000 0.621 269 G HN 0.532 nan 8.290 nan 0.000 0.524 270 I N -0.636 119.953 120.570 0.031 0.000 3.136 270 I HA 0.430 4.600 4.170 -0.000 0.000 0.262 270 I C 0.878 177.034 176.117 0.065 0.000 1.132 270 I CA 0.411 61.732 61.300 0.035 0.000 1.450 270 I CB -0.460 37.550 38.000 0.017 0.000 1.315 270 I HN 0.249 nan 8.210 nan 0.000 0.460 271 L N 1.428 122.696 121.223 0.076 0.000 2.313 271 L HA 0.759 5.099 4.340 -0.000 0.000 0.283 271 L C -0.237 176.706 176.870 0.121 0.000 1.013 271 L CA -0.249 54.658 54.840 0.112 0.000 0.816 271 L CB 1.195 43.327 42.059 0.122 0.000 1.236 271 L HN 0.134 nan 8.230 nan 0.000 0.419 272 A N 4.266 127.175 122.820 0.149 0.000 2.313 272 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 272 A C -1.894 175.831 177.584 0.235 0.000 1.133 272 A CA -0.467 51.672 52.037 0.171 0.000 0.847 272 A CB 1.027 20.124 19.000 0.162 0.000 1.308 272 A HN 0.749 nan 8.150 nan 0.000 0.475 273 Y N 0.425 120.774 120.300 0.082 0.000 2.373 273 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 273 Y C -0.266 175.687 175.900 0.089 0.000 0.979 273 Y CA -0.275 57.870 58.100 0.074 0.000 1.080 273 Y CB 1.925 40.415 38.460 0.050 0.000 1.190 273 Y HN 0.722 nan 8.280 nan 0.000 0.446 274 S N 4.244 119.765 115.700 -0.297 0.000 2.521 274 S HA 0.406 4.876 4.470 -0.000 0.000 0.295 274 S C -0.444 173.955 174.600 -0.335 0.000 1.098 274 S CA -0.584 57.506 58.200 -0.183 0.000 0.999 274 S CB 1.194 64.426 63.200 0.054 0.000 1.034 274 S HN 0.873 nan 8.310 nan 0.000 0.483 275 E N 1.937 122.023 120.200 -0.190 0.000 2.501 275 E HA 0.161 4.511 4.350 -0.000 0.000 0.200 275 E C -0.408 176.164 176.600 -0.046 0.000 1.016 275 E CA -0.164 56.157 56.400 -0.131 0.000 0.921 275 E CB 0.495 30.171 29.700 -0.041 0.000 1.034 275 E HN 0.573 nan 8.360 nan 0.000 0.468 276 E N 2.564 122.747 120.200 -0.029 0.000 2.266 276 E HA 0.136 4.486 4.350 -0.000 0.000 0.277 276 E C -2.163 174.449 176.600 0.019 0.000 1.018 276 E CA -2.088 54.304 56.400 -0.014 0.000 0.840 276 E CB 1.217 30.893 29.700 -0.039 0.000 1.082 276 E HN -0.011 nan 8.360 nan 0.000 0.395 277 P HA 0.197 nan 4.420 nan 0.000 0.231 277 P C -0.307 177.016 177.300 0.038 0.000 1.811 277 P CA 0.077 63.205 63.100 0.046 0.000 1.051 277 P CB 0.001 31.717 31.700 0.028 0.000 1.951 278 L N 1.976 123.230 121.223 0.052 0.000 2.448 278 L HA 0.633 4.973 4.340 -0.000 0.000 0.258 278 L C 1.003 177.861 176.870 -0.020 0.000 1.104 278 L CA -1.202 53.612 54.840 -0.044 0.000 0.800 278 L CB 1.216 43.171 42.059 -0.173 0.000 1.241 278 L HN 0.052 nan 8.230 nan 0.000 0.472 279 V N -3.324 116.488 119.914 -0.170 0.000 3.126 279 V HA 0.380 4.499 4.120 -0.000 0.000 0.314 279 V C 0.851 176.679 176.094 -0.443 0.000 1.138 279 V CA -0.058 62.145 62.300 -0.161 0.000 1.034 279 V CB 1.420 33.223 31.823 -0.033 0.000 1.075 279 V HN 0.899 nan 8.190 nan 0.000 0.442 280 S N 0.693 116.191 115.700 -0.337 0.000 2.380 280 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 280 S C 1.789 176.284 174.600 -0.174 0.000 1.043 280 S CA 1.748 59.784 58.200 -0.272 0.000 1.038 280 S CB -0.738 62.505 63.200 0.073 0.000 0.872 280 S HN 0.812 nan 8.310 nan 0.000 0.456 281 R N 1.719 122.138 120.500 -0.136 0.000 2.139 281 R HA -0.058 4.282 4.340 -0.000 0.000 0.243 281 R C 1.679 177.881 176.300 -0.162 0.000 1.145 281 R CA 1.517 57.545 56.100 -0.120 0.000 0.976 281 R CB -1.198 29.044 30.300 -0.097 0.000 0.866 281 R HN 0.596 nan 8.270 nan 0.000 0.449 282 D N -0.547 119.705 120.400 -0.248 0.000 2.263 282 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 282 D C 1.102 177.101 176.300 -0.501 0.000 0.971 282 D CA 1.038 54.817 54.000 -0.369 0.000 0.867 282 D CB -0.082 40.434 40.800 -0.472 0.000 0.929 282 D HN 0.327 nan 8.370 nan 0.000 0.492 283 Y N 0.036 120.151 120.300 -0.308 0.000 2.457 283 Y HA 0.101 4.651 4.550 -0.000 0.000 0.263 283 Y C 0.652 176.486 175.900 -0.110 0.000 1.164 283 Y CA -0.594 57.370 58.100 -0.227 0.000 1.274 283 Y CB -0.053 38.232 38.460 -0.291 0.000 1.097 283 Y HN -0.219 nan 8.280 nan 0.000 0.523 284 N N 0.790 119.486 118.700 -0.007 0.000 2.438 284 N HA 0.275 5.015 4.740 -0.000 0.000 0.267 284 N C 0.949 176.503 175.510 0.073 0.000 1.222 284 N CA 1.479 54.555 53.050 0.044 0.000 0.930 284 N CB 0.415 38.895 38.487 -0.012 0.000 1.083 284 N HN 0.488 nan 8.380 nan 0.000 0.476 285 G N 1.449 110.331 108.800 0.135 0.000 2.195 285 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 285 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 285 G C 0.193 175.095 174.900 0.002 0.000 0.990 285 G CA 0.147 45.287 45.100 0.067 0.000 0.639 285 G HN 0.804 nan 8.290 nan 0.000 0.514 286 S N 1.019 116.738 115.700 0.032 0.000 2.537 286 S HA 0.431 4.901 4.470 -0.000 0.000 0.286 286 S C 1.818 176.409 174.600 -0.015 0.000 1.299 286 S CA 1.366 59.584 58.200 0.030 0.000 1.067 286 S CB 0.842 64.140 63.200 0.164 0.000 0.864 286 S HN 1.205 nan 8.310 nan 0.000 0.494 287 T N 1.927 116.410 114.554 -0.118 0.000 3.044 287 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 287 T C 0.818 175.454 174.700 -0.107 0.000 1.081 287 T CA 0.341 62.276 62.100 -0.276 0.000 1.040 287 T CB -0.628 67.853 68.868 -0.645 0.000 0.962 287 T HN 0.579 nan 8.240 nan 0.000 0.506 288 V N -0.085 119.827 119.914 -0.004 0.000 3.319 288 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 288 V C 1.282 177.434 176.094 0.097 0.000 1.094 288 V CA -0.311 62.018 62.300 0.048 0.000 1.106 288 V CB 0.842 32.715 31.823 0.083 0.000 1.099 288 V HN 0.209 nan 8.190 nan 0.000 0.476 289 S N 0.182 115.939 115.700 0.095 0.000 2.478 289 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 289 S C 0.796 175.473 174.600 0.128 0.000 1.008 289 S CA 0.905 59.171 58.200 0.111 0.000 0.928 289 S CB 0.022 63.260 63.200 0.063 0.000 0.781 289 S HN 1.057 nan 8.310 nan 0.000 0.518 290 S N 0.563 116.347 115.700 0.140 0.000 2.563 290 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 290 S C -1.476 173.224 174.600 0.168 0.000 1.155 290 S CA -0.522 57.775 58.200 0.163 0.000 0.928 290 S CB 1.514 64.818 63.200 0.174 0.000 1.107 290 S HN 0.041 nan 8.310 nan 0.000 0.462 291 T N 5.511 120.162 114.554 0.162 0.000 2.847 291 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 291 T C -0.174 174.585 174.700 0.098 0.000 0.998 291 T CA -0.542 61.659 62.100 0.168 0.000 0.967 291 T CB 0.442 69.470 68.868 0.267 0.000 0.954 291 T HN 0.560 nan 8.240 nan 0.000 0.441 292 I N 2.886 123.487 120.570 0.052 0.000 2.618 292 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 292 I C 0.813 176.880 176.117 -0.083 0.000 1.146 292 I CA -0.254 61.001 61.300 -0.076 0.000 1.425 292 I CB 0.179 38.167 38.000 -0.020 0.000 1.383 292 I HN 0.709 nan 8.210 nan 0.000 0.562 293 D N 5.129 125.463 120.400 -0.109 0.000 2.522 293 D HA 0.407 5.047 4.640 -0.000 0.000 0.218 293 D C 1.192 177.413 176.300 -0.131 0.000 1.149 293 D CA -0.130 53.855 54.000 -0.024 0.000 0.981 293 D CB 0.780 41.562 40.800 -0.029 0.000 1.041 293 D HN 0.623 nan 8.370 nan 0.000 0.518 294 A N 3.384 126.049 122.820 -0.258 0.000 1.986 294 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 294 A C 2.022 179.545 177.584 -0.102 0.000 1.171 294 A CA 1.038 52.926 52.037 -0.248 0.000 0.640 294 A CB -0.496 18.172 19.000 -0.553 0.000 0.811 294 A HN 0.680 nan 8.150 nan 0.000 0.451 295 L N -0.640 120.538 121.223 -0.076 0.000 2.275 295 L HA -0.102 4.237 4.340 -0.000 0.000 0.215 295 L C 2.366 179.219 176.870 -0.029 0.000 1.119 295 L CA 1.172 55.993 54.840 -0.031 0.000 0.790 295 L CB -0.206 41.849 42.059 -0.006 0.000 0.919 295 L HN 0.304 nan 8.230 nan 0.000 0.443 296 S N -1.524 114.147 115.700 -0.049 0.000 2.501 296 S HA -0.001 4.468 4.470 -0.000 0.000 0.220 296 S C 0.909 175.468 174.600 -0.068 0.000 0.997 296 S CA 0.044 58.206 58.200 -0.062 0.000 0.919 296 S CB -0.042 63.100 63.200 -0.098 0.000 0.778 296 S HN 0.351 nan 8.310 nan 0.000 0.523 297 T N 2.926 117.440 114.554 -0.067 0.000 2.933 297 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 297 T C -0.314 174.361 174.700 -0.042 0.000 1.045 297 T CA 0.835 62.900 62.100 -0.057 0.000 1.143 297 T CB 0.130 68.979 68.868 -0.032 0.000 1.003 297 T HN 0.264 nan 8.240 nan 0.000 0.540 298 M N 3.153 122.726 119.600 -0.045 0.000 2.421 298 M HA 0.573 5.053 4.480 -0.000 0.000 0.287 298 M C -2.021 174.254 176.300 -0.041 0.000 1.183 298 M CA -0.723 54.554 55.300 -0.038 0.000 0.916 298 M CB 1.912 34.490 32.600 -0.036 0.000 1.701 298 M HN 0.367 nan 8.290 nan 0.000 0.470 299 V N 4.301 124.190 119.914 -0.041 0.000 2.638 299 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 299 V C -1.334 174.738 176.094 -0.037 0.000 1.052 299 V CA -0.717 61.554 62.300 -0.048 0.000 0.885 299 V CB 2.054 33.836 31.823 -0.068 0.000 0.999 299 V HN 0.762 nan 8.190 nan 0.000 0.424 300 I N 3.363 123.914 120.570 -0.032 0.000 2.465 300 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 300 I C 0.152 176.255 176.117 -0.023 0.000 1.014 300 I CA 0.212 61.498 61.300 -0.024 0.000 1.093 300 I CB 1.453 39.442 38.000 -0.018 0.000 1.267 300 I HN 0.791 nan 8.210 nan 0.000 0.431 301 D N 5.445 125.832 120.400 -0.021 0.000 2.708 301 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 301 D C 1.314 177.600 176.300 -0.023 0.000 1.146 301 D CA 1.704 55.693 54.000 -0.018 0.000 0.662 301 D CB -0.940 39.853 40.800 -0.013 0.000 1.059 301 D HN 1.302 nan 8.370 nan 0.000 0.428 302 G N -0.090 108.691 108.800 -0.032 0.000 2.542 302 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.251 302 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.251 302 G C 1.239 176.109 174.900 -0.050 0.000 1.016 302 G CA 1.200 46.275 45.100 -0.042 0.000 0.646 302 G HN 0.567 nan 8.290 nan 0.000 0.553 303 K N -0.848 119.532 120.400 -0.034 0.000 2.360 303 K HA 0.414 4.733 4.320 -0.000 0.000 0.196 303 K C 0.996 177.583 176.600 -0.021 0.000 1.049 303 K CA 0.013 56.283 56.287 -0.027 0.000 1.049 303 K CB 0.546 33.041 32.500 -0.008 0.000 0.881 303 K HN 0.461 nan 8.250 nan 0.000 0.542 304 M N 1.968 121.555 119.600 -0.022 0.000 2.205 304 M HA 0.270 4.750 4.480 -0.000 0.000 0.344 304 M C -1.391 174.894 176.300 -0.024 0.000 1.085 304 M CA -0.515 54.777 55.300 -0.013 0.000 1.001 304 M CB 1.634 34.229 32.600 -0.008 0.000 1.626 304 M HN -0.194 nan 8.290 nan 0.000 0.442 305 V N 5.105 125.011 119.914 -0.013 0.000 2.864 305 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 305 V C -1.467 174.627 176.094 -0.001 0.000 1.073 305 V CA -0.667 61.621 62.300 -0.020 0.000 0.956 305 V CB 2.392 34.196 31.823 -0.032 0.000 1.023 305 V HN 0.935 nan 8.190 nan 0.000 0.435 306 K N 4.088 124.478 120.400 -0.017 0.000 2.463 306 K HA 0.737 5.057 4.320 -0.000 0.000 0.255 306 K C -2.079 174.489 176.600 -0.054 0.000 0.942 306 K CA -0.499 55.775 56.287 -0.021 0.000 0.814 306 K CB 1.962 34.441 32.500 -0.034 0.000 1.122 306 K HN 0.541 nan 8.250 nan 0.000 0.425 307 V N 4.331 124.204 119.914 -0.067 0.000 2.540 307 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 307 V C -0.687 175.235 176.094 -0.288 0.000 1.035 307 V CA -0.910 61.261 62.300 -0.214 0.000 0.873 307 V CB 1.881 33.511 31.823 -0.322 0.000 0.992 307 V HN 0.523 nan 8.190 nan 0.000 0.428 308 V N 3.377 123.089 119.914 -0.337 0.000 2.448 308 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 308 V C -0.050 175.782 176.094 -0.436 0.000 1.025 308 V CA -0.230 61.860 62.300 -0.350 0.000 0.859 308 V CB 1.831 33.453 31.823 -0.336 0.000 0.988 308 V HN 0.859 nan 8.190 nan 0.000 0.431 309 S N 3.841 119.315 115.700 -0.377 0.000 2.571 309 S HA 0.664 5.134 4.470 -0.000 0.000 0.284 309 S C -1.353 173.144 174.600 -0.173 0.000 1.128 309 S CA -0.582 57.465 58.200 -0.255 0.000 0.970 309 S CB 0.846 63.987 63.200 -0.097 0.000 1.039 309 S HN 0.548 nan 8.310 nan 0.000 0.485 310 W N 3.879 125.073 121.300 -0.176 0.000 2.303 310 W HA 0.603 5.263 4.660 -0.000 0.000 0.334 310 W C -0.494 176.024 176.519 -0.002 0.000 1.197 310 W CA -0.301 56.877 57.345 -0.278 0.000 1.262 310 W CB 0.752 29.571 29.460 -1.068 0.000 1.153 310 W HN 0.663 nan 8.180 nan 0.000 0.596 311 Y N -0.419 119.932 120.300 0.083 0.000 2.436 311 Y HA 0.238 4.788 4.550 -0.000 0.000 0.327 311 Y C -1.186 174.759 175.900 0.075 0.000 1.138 311 Y CA -2.205 55.941 58.100 0.077 0.000 1.042 311 Y CB 0.547 39.047 38.460 0.067 0.000 1.302 311 Y HN 0.350 nan 8.280 nan 0.000 0.439 312 D N 4.321 124.808 120.400 0.144 0.000 2.402 312 D HA 0.036 4.676 4.640 -0.000 0.000 0.235 312 D C 0.688 177.051 176.300 0.104 0.000 1.226 312 D CA 0.078 54.119 54.000 0.068 0.000 0.918 312 D CB 0.483 41.363 40.800 0.134 0.000 1.043 312 D HN 0.835 nan 8.370 nan 0.000 0.506 313 N N 3.173 121.843 118.700 -0.050 0.000 2.430 313 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 313 N C 0.712 176.318 175.510 0.160 0.000 1.032 313 N CA 0.946 54.045 53.050 0.081 0.000 0.893 313 N CB 0.167 38.583 38.487 -0.118 0.000 0.957 313 N HN 0.577 nan 8.380 nan 0.000 0.442 314 E N 0.208 120.500 120.200 0.153 0.000 2.094 314 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 314 E C 1.602 178.311 176.600 0.182 0.000 0.950 314 E CA 0.975 57.488 56.400 0.189 0.000 0.842 314 E CB -0.019 29.832 29.700 0.252 0.000 0.816 314 E HN 0.291 nan 8.360 nan 0.000 0.465 315 T N 0.647 115.282 114.554 0.136 0.000 2.770 315 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 315 T C 1.916 176.749 174.700 0.223 0.000 1.039 315 T CA 1.179 63.349 62.100 0.116 0.000 1.142 315 T CB -0.589 68.286 68.868 0.011 0.000 0.868 315 T HN 0.303 nan 8.240 nan 0.000 0.435 316 G N 0.179 109.093 108.800 0.190 0.000 2.459 316 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 316 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 316 G C 1.405 176.439 174.900 0.222 0.000 1.183 316 G CA 0.829 46.040 45.100 0.186 0.000 0.776 316 G HN 0.507 nan 8.290 nan 0.000 0.552 317 Y N 1.917 122.302 120.300 0.142 0.000 2.181 317 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 317 Y C 3.154 179.108 175.900 0.091 0.000 1.146 317 Y CA 1.805 59.973 58.100 0.113 0.000 1.164 317 Y CB -0.162 38.371 38.460 0.122 0.000 0.982 317 Y HN 0.227 nan 8.280 nan 0.000 0.515 318 S N -0.830 114.976 115.700 0.176 0.000 2.382 318 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 318 S C 1.772 176.326 174.600 -0.077 0.000 1.027 318 S CA 1.260 59.486 58.200 0.042 0.000 0.991 318 S CB -0.481 62.756 63.200 0.062 0.000 0.823 318 S HN 0.618 nan 8.310 nan 0.000 0.469 319 H N 0.740 119.778 119.070 -0.052 0.000 2.423 319 H HA 0.101 4.657 4.556 -0.000 0.000 0.297 319 H C 2.194 177.459 175.328 -0.105 0.000 1.075 319 H CA 0.897 56.907 56.048 -0.063 0.000 1.342 319 H CB 0.129 29.871 29.762 -0.033 0.000 1.395 319 H HN 0.153 nan 8.280 nan 0.000 0.530 320 R N 0.554 121.024 120.500 -0.049 0.000 2.092 320 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 320 R C 2.450 178.612 176.300 -0.230 0.000 1.119 320 R CA 0.396 56.406 56.100 -0.150 0.000 0.970 320 R CB -0.872 29.300 30.300 -0.213 0.000 0.864 320 R HN 0.168 nan 8.270 nan 0.000 0.440 321 V N 0.650 120.374 119.914 -0.317 0.000 2.343 321 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 321 V C 2.513 178.509 176.094 -0.164 0.000 1.051 321 V CA 1.535 63.676 62.300 -0.265 0.000 1.036 321 V CB -0.421 31.265 31.823 -0.230 0.000 0.654 321 V HN 0.014 nan 8.190 nan 0.000 0.451 322 V N 0.019 119.842 119.914 -0.151 0.000 2.358 322 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 322 V C 2.263 178.301 176.094 -0.094 0.000 1.047 322 V CA 2.000 64.222 62.300 -0.129 0.000 1.035 322 V CB -0.689 31.034 31.823 -0.167 0.000 0.658 322 V HN 0.553 nan 8.190 nan 0.000 0.452 323 D N 0.032 120.385 120.400 -0.079 0.000 2.144 323 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 323 D C 1.985 178.260 176.300 -0.041 0.000 0.984 323 D CA 1.156 55.130 54.000 -0.044 0.000 0.834 323 D CB -0.188 40.588 40.800 -0.040 0.000 0.955 323 D HN 0.352 nan 8.370 nan 0.000 0.465 324 L N 0.980 122.151 121.223 -0.087 0.000 2.056 324 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 324 L C 2.149 178.978 176.870 -0.068 0.000 1.078 324 L CA 1.609 56.396 54.840 -0.090 0.000 0.749 324 L CB -0.781 41.194 42.059 -0.140 0.000 0.901 324 L HN -0.046 nan 8.230 nan 0.000 0.433 325 A N -0.415 122.353 122.820 -0.086 0.000 1.902 325 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 325 A C 2.455 179.999 177.584 -0.067 0.000 1.181 325 A CA 1.893 53.876 52.037 -0.090 0.000 0.623 325 A CB -1.170 17.772 19.000 -0.097 0.000 0.818 325 A HN 0.572 nan 8.150 nan 0.000 0.443 326 A N -1.497 121.298 122.820 -0.041 0.000 1.877 326 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 326 A C 2.158 179.739 177.584 -0.004 0.000 1.186 326 A CA 1.674 53.696 52.037 -0.025 0.000 0.620 326 A CB -0.881 18.112 19.000 -0.011 0.000 0.822 326 A HN 0.716 nan 8.150 nan 0.000 0.443 327 Y N 0.576 120.816 120.300 -0.100 0.000 2.097 327 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 327 Y C 2.075 177.900 175.900 -0.124 0.000 1.152 327 Y CA 1.927 59.970 58.100 -0.096 0.000 1.136 327 Y CB -0.319 38.073 38.460 -0.112 0.000 0.975 327 Y HN 0.270 nan 8.280 nan 0.000 0.498 328 I N 0.070 120.558 120.570 -0.135 0.000 2.194 328 I HA -0.395 3.775 4.170 -0.000 0.000 0.246 328 I C 2.651 178.685 176.117 -0.137 0.000 1.093 328 I CA 1.363 62.480 61.300 -0.306 0.000 1.355 328 I CB -0.809 36.990 38.000 -0.334 0.000 1.046 328 I HN 0.380 nan 8.210 nan 0.000 0.413 329 A N 0.707 123.464 122.820 -0.104 0.000 1.902 329 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 329 A C 2.452 179.990 177.584 -0.077 0.000 1.181 329 A CA 2.120 54.117 52.037 -0.066 0.000 0.623 329 A CB -0.849 18.115 19.000 -0.059 0.000 0.818 329 A HN 0.545 nan 8.150 nan 0.000 0.443 330 S N -0.769 114.857 115.700 -0.125 0.000 2.469 330 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 330 S C 1.384 175.900 174.600 -0.139 0.000 0.998 330 S CA 1.213 59.334 58.200 -0.132 0.000 0.957 330 S CB -0.138 62.964 63.200 -0.165 0.000 0.764 330 S HN 0.412 nan 8.310 nan 0.000 0.514 331 K N 1.494 121.811 120.400 -0.138 0.000 2.404 331 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 331 K C 0.958 177.555 176.600 -0.005 0.000 1.023 331 K CA 0.568 56.816 56.287 -0.065 0.000 1.094 331 K CB -0.226 32.296 32.500 0.037 0.000 0.841 331 K HN 0.597 nan 8.250 nan 0.000 0.523 332 G N 1.601 110.398 108.800 -0.006 0.000 3.209 332 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 332 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 332 G C -0.855 174.066 174.900 0.034 0.000 1.065 332 G CA -0.854 44.250 45.100 0.006 0.000 0.812 332 G HN -0.038 nan 8.290 nan 0.000 0.573 333 L N 0.000 121.237 121.223 0.023 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.860 54.840 0.034 0.000 0.813 333 L CB 0.000 42.070 42.059 0.018 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502