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_R 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 0.000 177.566 177.584 -0.030 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 1 V N 3.250 123.141 119.914 -0.038 0.000 2.530 1 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 1 V C -0.279 175.788 176.094 -0.046 0.000 1.048 1 V CA -0.262 62.013 62.300 -0.041 0.000 0.997 1 V CB 0.824 32.617 31.823 -0.050 0.000 0.987 1 V HN 0.415 nan 8.190 nan 0.000 0.477 2 K N 5.523 125.901 120.400 -0.038 0.000 2.349 2 K HA 0.469 4.789 4.320 -0.000 0.000 0.288 2 K C -0.833 175.724 176.600 -0.071 0.000 1.058 2 K CA -0.275 55.990 56.287 -0.036 0.000 0.953 2 K CB 1.409 33.903 32.500 -0.009 0.000 0.997 2 K HN 0.569 nan 8.250 nan 0.000 0.477 3 V N 1.642 121.509 119.914 -0.079 0.000 2.715 3 V HA 0.579 4.698 4.120 -0.000 0.000 0.310 3 V C 0.337 176.343 176.094 -0.146 0.000 1.054 3 V CA -0.891 61.329 62.300 -0.134 0.000 0.928 3 V CB 2.073 33.830 31.823 -0.110 0.000 1.007 3 V HN 0.933 nan 8.190 nan 0.000 0.437 4 G N 2.838 111.441 108.800 -0.328 0.000 2.495 4 G HA2 0.775 4.735 3.960 -0.000 0.000 0.318 4 G HA3 0.775 4.735 3.960 -0.000 0.000 0.318 4 G C -1.266 173.452 174.900 -0.303 0.000 1.257 4 G CA -0.579 44.286 45.100 -0.391 0.000 0.962 4 G HN 0.582 nan 8.290 nan 0.000 0.483 5 I N 1.497 122.065 120.570 -0.004 0.000 2.389 5 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 5 I C -0.694 175.563 176.117 0.233 0.000 0.999 5 I CA -0.881 60.481 61.300 0.103 0.000 1.129 5 I CB 2.137 40.287 38.000 0.251 0.000 1.288 5 I HN 0.315 nan 8.210 nan 0.000 0.444 6 N N 4.885 123.717 118.700 0.220 0.000 2.485 6 N HA 0.566 5.306 4.740 -0.000 0.000 0.243 6 N C -0.205 175.489 175.510 0.307 0.000 0.987 6 N CA 0.113 53.372 53.050 0.348 0.000 0.940 6 N CB 1.113 39.874 38.487 0.456 0.000 1.122 6 N HN 0.854 nan 8.380 nan 0.000 0.509 7 G N 3.043 112.022 108.800 0.298 0.000 2.721 7 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.462 7 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.462 7 G C -0.662 174.424 174.900 0.309 0.000 1.062 7 G CA -0.816 44.440 45.100 0.259 0.000 1.233 7 G HN 0.477 nan 8.290 nan 0.000 0.545 8 F N 3.278 123.289 119.950 0.101 0.000 2.733 8 F HA 0.497 5.024 4.527 -0.000 0.000 0.344 8 F C 1.236 177.077 175.800 0.068 0.000 1.179 8 F CA -0.059 57.986 58.000 0.076 0.000 1.316 8 F CB -0.189 38.837 39.000 0.045 0.000 1.577 8 F HN 0.552 nan 8.300 nan 0.000 0.591 9 G N 1.096 109.932 108.800 0.060 0.000 2.829 9 G HA2 0.120 4.080 3.960 -0.000 0.000 0.173 9 G HA3 0.120 4.080 3.960 -0.000 0.000 0.173 9 G C 1.197 176.065 174.900 -0.054 0.000 1.476 9 G CA -0.307 44.795 45.100 0.003 0.000 1.072 9 G HN 0.116 nan 8.290 nan 0.000 0.577 10 R N -0.612 119.893 120.500 0.008 0.000 2.070 10 R HA -0.015 4.325 4.340 -0.000 0.000 0.233 10 R C 2.432 178.754 176.300 0.037 0.000 1.137 10 R CA 0.816 56.933 56.100 0.028 0.000 0.945 10 R CB -0.986 29.354 30.300 0.068 0.000 0.845 10 R HN 0.380 nan 8.270 nan 0.000 0.430 11 I N -0.050 120.560 120.570 0.067 0.000 2.286 11 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 11 I C 2.394 178.565 176.117 0.090 0.000 1.104 11 I CA 1.360 62.727 61.300 0.112 0.000 1.397 11 I CB -1.783 36.313 38.000 0.159 0.000 1.072 11 I HN 0.200 nan 8.210 nan 0.000 0.417 12 G N 1.174 110.019 108.800 0.076 0.000 2.476 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 12 G C 1.881 176.767 174.900 -0.024 0.000 1.164 12 G CA 0.452 45.625 45.100 0.121 0.000 0.768 12 G HN 0.316 nan 8.290 nan 0.000 0.560 13 R N 0.058 120.321 120.500 -0.395 0.000 2.090 13 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 13 R C 2.254 178.492 176.300 -0.105 0.000 1.110 13 R CA 0.960 56.708 56.100 -0.586 0.000 0.973 13 R CB -0.289 29.590 30.300 -0.703 0.000 0.869 13 R HN 0.297 nan 8.270 nan 0.000 0.440 14 N N 0.420 119.091 118.700 -0.047 0.000 2.354 14 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 14 N C 1.793 177.306 175.510 0.005 0.000 1.021 14 N CA 0.712 53.752 53.050 -0.017 0.000 0.887 14 N CB 0.163 38.637 38.487 -0.022 0.000 0.974 14 N HN 0.011 nan 8.380 nan 0.000 0.437 15 V N 0.920 120.863 119.914 0.047 0.000 2.427 15 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 15 V C 1.954 178.069 176.094 0.035 0.000 1.051 15 V CA 1.112 63.426 62.300 0.023 0.000 1.048 15 V CB -0.590 31.276 31.823 0.071 0.000 0.666 15 V HN 0.156 nan 8.190 nan 0.000 0.456 16 F N 1.136 121.098 119.950 0.021 0.000 2.134 16 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 16 F C 2.577 178.378 175.800 0.002 0.000 1.097 16 F CA 1.726 59.773 58.000 0.077 0.000 1.264 16 F CB -0.185 38.957 39.000 0.236 0.000 1.001 16 F HN -0.022 nan 8.300 nan 0.000 0.479 17 R N 0.031 120.608 120.500 0.128 0.000 2.081 17 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 17 R C 2.442 178.667 176.300 -0.126 0.000 1.131 17 R CA 1.279 57.393 56.100 0.022 0.000 0.960 17 R CB -0.923 29.391 30.300 0.024 0.000 0.856 17 R HN 0.391 nan 8.270 nan 0.000 0.436 18 A N 1.240 123.929 122.820 -0.219 0.000 1.933 18 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 18 A C 2.368 179.763 177.584 -0.315 0.000 1.175 18 A CA 1.578 53.354 52.037 -0.435 0.000 0.628 18 A CB -0.543 18.003 19.000 -0.756 0.000 0.814 18 A HN 0.396 nan 8.150 nan 0.000 0.444 19 A N -0.219 122.429 122.820 -0.286 0.000 1.933 19 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 19 A C 2.085 179.495 177.584 -0.289 0.000 1.175 19 A CA 1.414 53.281 52.037 -0.283 0.000 0.628 19 A CB -0.592 18.215 19.000 -0.321 0.000 0.814 19 A HN 0.481 nan 8.150 nan 0.000 0.444 20 L N -1.088 119.935 121.223 -0.334 0.000 2.265 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 20 L C 2.158 178.946 176.870 -0.138 0.000 1.117 20 L CA 1.425 56.117 54.840 -0.247 0.000 0.782 20 L CB -0.264 41.680 42.059 -0.191 0.000 0.914 20 L HN 0.378 nan 8.230 nan 0.000 0.441 21 K N -0.948 119.378 120.400 -0.123 0.000 2.393 21 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 21 K C 0.538 177.100 176.600 -0.063 0.000 1.026 21 K CA -0.070 56.177 56.287 -0.066 0.000 1.064 21 K CB 0.158 32.643 32.500 -0.024 0.000 0.833 21 K HN 0.070 nan 8.250 nan 0.000 0.521 22 N N 1.488 120.131 118.700 -0.095 0.000 2.511 22 N HA 0.106 4.846 4.740 -0.000 0.000 0.249 22 N C -2.038 173.428 175.510 -0.075 0.000 0.971 22 N CA -2.004 51.001 53.050 -0.076 0.000 0.938 22 N CB 1.497 39.930 38.487 -0.089 0.000 1.131 22 N HN -0.138 nan 8.380 nan 0.000 0.505 23 P HA -0.056 nan 4.420 nan 0.000 0.222 23 P C 0.010 177.282 177.300 -0.046 0.000 1.147 23 P CA 0.982 64.054 63.100 -0.047 0.000 0.790 23 P CB 0.579 32.260 31.700 -0.032 0.000 0.780 24 D N -0.557 119.815 120.400 -0.046 0.000 2.355 24 D HA 0.063 4.703 4.640 -0.000 0.000 0.218 24 D C 0.699 176.966 176.300 -0.056 0.000 1.004 24 D CA 0.541 54.515 54.000 -0.044 0.000 0.880 24 D CB 0.459 41.237 40.800 -0.037 0.000 0.911 24 D HN 0.220 nan 8.370 nan 0.000 0.528 25 I N 1.102 121.629 120.570 -0.072 0.000 2.406 25 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 25 I C 0.015 176.074 176.117 -0.095 0.000 0.999 25 I CA -0.644 60.605 61.300 -0.086 0.000 1.124 25 I CB 1.932 39.869 38.000 -0.105 0.000 1.289 25 I HN -0.197 nan 8.210 nan 0.000 0.441 26 E N 6.259 126.412 120.200 -0.078 0.000 2.186 26 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 26 E C -1.460 175.109 176.600 -0.052 0.000 0.881 26 E CA -0.499 55.860 56.400 -0.068 0.000 0.752 26 E CB 1.687 31.363 29.700 -0.040 0.000 1.176 26 E HN 0.365 nan 8.360 nan 0.000 0.421 27 V N 5.847 125.725 119.914 -0.060 0.000 2.405 27 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 27 V C 1.183 177.324 176.094 0.079 0.000 1.048 27 V CA -0.017 62.294 62.300 0.018 0.000 0.966 27 V CB 0.815 32.684 31.823 0.077 0.000 1.015 27 V HN 0.714 nan 8.190 nan 0.000 0.477 28 V N 1.913 121.871 119.914 0.073 0.000 3.660 28 V HA 0.779 4.899 4.120 -0.000 0.000 0.276 28 V C 0.591 176.750 176.094 0.108 0.000 1.317 28 V CA 0.664 63.016 62.300 0.086 0.000 1.097 28 V CB 0.003 31.868 31.823 0.070 0.000 0.863 28 V HN 0.921 nan 8.190 nan 0.000 0.438 29 A N 0.216 123.116 122.820 0.135 0.000 2.605 29 A HA 0.804 5.124 4.320 -0.000 0.000 0.294 29 A C -0.969 176.699 177.584 0.141 0.000 1.062 29 A CA 0.050 52.173 52.037 0.143 0.000 0.682 29 A CB 1.800 20.949 19.000 0.248 0.000 1.278 29 A HN 1.459 nan 8.150 nan 0.000 0.410 30 V N -0.717 119.205 119.914 0.013 0.000 3.007 30 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 30 V C -0.871 175.228 176.094 0.008 0.000 1.120 30 V CA -0.851 61.415 62.300 -0.057 0.000 0.980 30 V CB 1.929 33.384 31.823 -0.613 0.000 1.033 30 V HN 1.208 nan 8.190 nan 0.000 0.429 31 N N 1.453 120.221 118.700 0.114 0.000 2.225 31 N HA 0.690 5.430 4.740 -0.000 0.000 0.298 31 N C -1.168 174.429 175.510 0.145 0.000 1.076 31 N CA -0.299 52.815 53.050 0.108 0.000 0.792 31 N CB 2.524 41.102 38.487 0.151 0.000 1.498 31 N HN 1.102 nan 8.380 nan 0.000 0.474 32 D N 1.349 121.816 120.400 0.111 0.000 3.376 32 D HA 0.305 4.945 4.640 -0.000 0.000 0.344 32 D C -0.955 175.402 176.300 0.096 0.000 1.428 32 D CA -0.249 53.831 54.000 0.134 0.000 0.949 32 D CB 0.616 41.511 40.800 0.158 0.000 1.451 32 D HN 0.433 nan 8.370 nan 0.000 0.578 33 L N 1.125 122.401 121.223 0.088 0.000 3.209 33 L HA 0.311 4.651 4.340 -0.000 0.000 0.279 33 L C 0.328 177.230 176.870 0.053 0.000 1.301 33 L CA 0.061 54.939 54.840 0.064 0.000 1.004 33 L CB 1.204 43.300 42.059 0.062 0.000 1.402 33 L HN 0.188 nan 8.230 nan 0.000 0.577 37 A N 0.630 123.460 122.820 0.016 0.000 1.940 37 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 37 A C 1.597 179.204 177.584 0.038 0.000 1.176 37 A CA 1.969 54.014 52.037 0.013 0.000 0.631 37 A CB -1.246 17.752 19.000 -0.003 0.000 0.814 37 A HN 0.647 nan 8.150 nan 0.000 0.446 38 N N -0.780 117.945 118.700 0.040 0.000 2.061 38 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 38 N C 1.682 177.247 175.510 0.092 0.000 1.030 38 N CA 1.853 54.937 53.050 0.056 0.000 0.856 38 N CB -0.284 38.223 38.487 0.034 0.000 1.023 38 N HN 0.482 nan 8.380 nan 0.000 0.424 39 T N 1.588 116.192 114.554 0.083 0.000 2.708 39 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 39 T C 1.998 176.792 174.700 0.157 0.000 1.037 39 T CA 0.723 62.892 62.100 0.114 0.000 1.146 39 T CB -0.246 68.672 68.868 0.083 0.000 0.865 39 T HN 0.152 nan 8.240 nan 0.000 0.435 40 L N 0.704 122.010 121.223 0.139 0.000 2.083 40 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 40 L C 3.057 180.030 176.870 0.172 0.000 1.083 40 L CA 1.187 56.142 54.840 0.192 0.000 0.752 40 L CB -0.721 41.449 42.059 0.184 0.000 0.899 40 L HN 0.264 nan 8.230 nan 0.000 0.433 41 A N -0.597 122.296 122.820 0.121 0.000 1.930 41 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 41 A C 2.093 179.742 177.584 0.109 0.000 1.175 41 A CA 1.805 53.895 52.037 0.088 0.000 0.627 41 A CB -0.746 18.297 19.000 0.071 0.000 0.815 41 A HN 0.487 nan 8.150 nan 0.000 0.443 42 H N -0.123 118.994 119.070 0.078 0.000 2.357 42 H HA 0.046 4.601 4.556 -0.000 0.000 0.301 42 H C 1.717 177.123 175.328 0.130 0.000 1.082 42 H CA 1.827 57.951 56.048 0.125 0.000 1.342 42 H CB -0.214 29.625 29.762 0.128 0.000 1.389 42 H HN 0.357 nan 8.280 nan 0.000 0.511 43 L N -0.497 120.784 121.223 0.097 0.000 2.141 43 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 43 L C 2.300 179.139 176.870 -0.051 0.000 1.094 43 L CA 0.747 55.601 54.840 0.023 0.000 0.763 43 L CB -0.303 41.794 42.059 0.063 0.000 0.908 43 L HN 0.308 nan 8.230 nan 0.000 0.437 44 L N 0.012 121.207 121.223 -0.045 0.000 2.156 44 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 44 L C 2.476 179.276 176.870 -0.118 0.000 1.095 44 L CA 1.702 56.489 54.840 -0.089 0.000 0.770 44 L CB -0.449 41.585 42.059 -0.042 0.000 0.914 44 L HN 0.101 nan 8.230 nan 0.000 0.439 45 K N -1.524 118.764 120.400 -0.188 0.000 2.076 45 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 45 K C -0.395 175.866 176.600 -0.566 0.000 1.051 45 K CA 0.797 56.848 56.287 -0.393 0.000 0.949 45 K CB 0.024 32.214 32.500 -0.516 0.000 0.726 45 K HN 0.230 nan 8.250 nan 0.000 0.443 46 Y N 1.009 121.198 120.300 -0.184 0.000 2.356 46 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 46 Y C -0.759 175.075 175.900 -0.109 0.000 0.958 46 Y CA -1.373 56.632 58.100 -0.158 0.000 1.196 46 Y CB 1.382 39.691 38.460 -0.251 0.000 1.137 46 Y HN -0.039 nan 8.280 nan 0.000 0.485 47 D N 1.463 121.909 120.400 0.076 0.000 2.344 47 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 47 D C 0.242 176.568 176.300 0.043 0.000 1.064 47 D CA -0.100 53.934 54.000 0.055 0.000 0.829 47 D CB 1.870 42.716 40.800 0.076 0.000 1.129 47 D HN 0.521 nan 8.370 nan 0.000 0.506 48 S N 1.838 117.552 115.700 0.025 0.000 2.469 48 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 48 S C 1.734 176.304 174.600 -0.050 0.000 0.998 48 S CA 0.421 58.624 58.200 0.004 0.000 0.957 48 S CB 0.430 63.639 63.200 0.016 0.000 0.764 48 S HN 0.465 nan 8.310 nan 0.000 0.514 49 V N -0.044 119.799 119.914 -0.118 0.000 2.908 49 V HA 0.098 4.218 4.120 -0.000 0.000 0.240 49 V C 1.283 177.125 176.094 -0.419 0.000 1.117 49 V CA 0.642 62.759 62.300 -0.306 0.000 1.133 49 V CB -0.266 31.277 31.823 -0.466 0.000 0.857 49 V HN 0.473 nan 8.190 nan 0.000 0.478 50 H N 0.319 119.393 119.070 0.007 0.000 2.594 50 H HA 0.474 5.030 4.556 0.000 0.000 0.279 50 H C 1.223 176.556 175.328 0.008 0.000 1.042 50 H CA 0.837 56.889 56.048 0.007 0.000 1.177 50 H CB 0.503 30.272 29.762 0.013 0.000 1.524 50 H HN 0.472 nan 8.280 nan 0.000 0.537 51 G N 1.802 110.647 108.800 0.074 0.000 2.741 51 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.222 51 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.222 51 G C -0.166 174.770 174.900 0.060 0.000 1.364 51 G CA -0.363 44.777 45.100 0.067 0.000 0.866 51 G HN 0.464 nan 8.290 nan 0.000 0.555 52 R N -0.430 120.097 120.500 0.047 0.000 2.522 52 R HA 0.326 4.666 4.340 -0.000 0.000 0.284 52 R C 0.535 176.806 176.300 -0.048 0.000 1.032 52 R CA -0.557 55.523 56.100 -0.034 0.000 1.049 52 R CB 0.261 30.550 30.300 -0.018 0.000 0.956 52 R HN 0.895 nan 8.270 nan 0.000 0.422 53 L N 3.738 124.902 121.223 -0.099 0.000 2.455 53 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 53 L C -0.207 176.640 176.870 -0.038 0.000 1.174 53 L CA 0.618 55.431 54.840 -0.044 0.000 0.869 53 L CB 0.789 42.824 42.059 -0.041 0.000 1.130 53 L HN 0.652 nan 8.230 nan 0.000 0.474 54 D N 4.411 124.809 120.400 -0.004 0.000 2.713 54 D HA 0.557 5.197 4.640 -0.000 0.000 0.229 54 D C -0.656 175.649 176.300 0.008 0.000 1.136 54 D CA 0.471 54.471 54.000 -0.001 0.000 1.010 54 D CB -0.099 40.705 40.800 0.007 0.000 1.084 54 D HN 0.771 nan 8.370 nan 0.000 0.495 55 A N 1.650 124.472 122.820 0.003 0.000 2.601 55 A HA 0.456 4.776 4.320 -0.000 0.000 0.291 55 A C -0.870 176.719 177.584 0.008 0.000 1.075 55 A CA -0.887 51.163 52.037 0.021 0.000 0.671 55 A CB 1.004 20.038 19.000 0.057 0.000 1.277 55 A HN 0.268 nan 8.150 nan 0.000 0.417 56 E N 0.441 120.652 120.200 0.019 0.000 2.259 56 E HA 0.511 4.861 4.350 -0.000 0.000 0.281 56 E C -1.233 175.379 176.600 0.020 0.000 1.037 56 E CA -0.172 56.236 56.400 0.014 0.000 0.854 56 E CB 0.838 30.550 29.700 0.020 0.000 1.051 56 E HN 0.421 nan 8.360 nan 0.000 0.409 57 V N 4.153 124.069 119.914 0.004 0.000 2.531 57 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 57 V C -0.255 175.848 176.094 0.016 0.000 1.034 57 V CA -0.503 61.801 62.300 0.007 0.000 0.865 57 V CB 1.475 33.285 31.823 -0.022 0.000 0.995 57 V HN 0.812 nan 8.190 nan 0.000 0.424 58 S N 3.613 119.328 115.700 0.024 0.000 2.776 58 S HA 0.884 5.354 4.470 -0.000 0.000 0.292 58 S C -1.242 173.373 174.600 0.025 0.000 1.187 58 S CA -0.797 57.421 58.200 0.030 0.000 0.834 58 S CB 2.127 65.344 63.200 0.029 0.000 1.199 58 S HN 0.456 nan 8.310 nan 0.000 0.514 59 V N 1.463 121.393 119.914 0.026 0.000 2.735 59 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 59 V C -0.693 175.411 176.094 0.016 0.000 1.061 59 V CA -0.690 61.622 62.300 0.019 0.000 0.913 59 V CB 1.644 33.481 31.823 0.024 0.000 1.005 59 V HN 0.988 nan 8.190 nan 0.000 0.428 60 N N 2.496 121.202 118.700 0.011 0.000 2.609 60 N HA 0.473 5.213 4.740 -0.000 0.000 0.268 60 N C 0.449 175.962 175.510 0.005 0.000 1.106 60 N CA 0.568 53.624 53.050 0.009 0.000 0.823 60 N CB 1.468 39.961 38.487 0.011 0.000 1.263 60 N HN 1.047 nan 8.380 nan 0.000 0.533 61 G N 3.456 112.258 108.800 0.005 0.000 2.565 61 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.295 61 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.295 61 G C 0.175 175.074 174.900 -0.002 0.000 1.165 61 G CA 0.027 45.127 45.100 0.001 0.000 0.977 61 G HN 0.636 nan 8.290 nan 0.000 0.546 62 N N 2.877 121.573 118.700 -0.007 0.000 2.320 62 N HA 0.184 4.924 4.740 -0.000 0.000 0.237 62 N C -0.298 175.200 175.510 -0.020 0.000 1.129 62 N CA 0.094 53.136 53.050 -0.014 0.000 0.854 62 N CB -0.094 38.382 38.487 -0.017 0.000 1.083 62 N HN 0.447 nan 8.380 nan 0.000 0.504 63 N N 0.373 119.065 118.700 -0.015 0.000 2.240 63 N HA 0.416 5.156 4.740 -0.000 0.000 0.302 63 N C -0.365 175.133 175.510 -0.019 0.000 1.106 63 N CA -0.437 52.602 53.050 -0.018 0.000 0.778 63 N CB 2.186 40.670 38.487 -0.004 0.000 1.431 63 N HN -0.049 nan 8.380 nan 0.000 0.479 64 L N 0.693 121.895 121.223 -0.034 0.000 2.379 64 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 64 L C -0.223 176.649 176.870 0.004 0.000 1.084 64 L CA -0.955 53.865 54.840 -0.032 0.000 0.802 64 L CB 1.299 43.302 42.059 -0.093 0.000 1.175 64 L HN 0.095 nan 8.230 nan 0.000 0.448 65 V N 3.073 122.998 119.914 0.018 0.000 2.380 65 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 65 V C -0.319 175.808 176.094 0.055 0.000 1.015 65 V CA -0.533 61.790 62.300 0.038 0.000 0.834 65 V CB 1.795 33.635 31.823 0.030 0.000 1.009 65 V HN 0.410 nan 8.190 nan 0.000 0.428 66 V N 4.977 124.946 119.914 0.093 0.000 2.350 66 V HA 0.483 4.603 4.120 -0.000 0.000 0.285 66 V C 0.399 176.552 176.094 0.098 0.000 1.014 66 V CA -0.769 61.606 62.300 0.124 0.000 0.831 66 V CB 1.254 33.234 31.823 0.262 0.000 1.000 66 V HN 0.961 nan 8.190 nan 0.000 0.433 67 N N 4.276 123.016 118.700 0.067 0.000 2.738 67 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 67 N C 1.278 176.811 175.510 0.039 0.000 1.047 67 N CA 1.458 54.536 53.050 0.046 0.000 0.707 67 N CB -1.027 37.485 38.487 0.042 0.000 0.937 67 N HN 1.481 nan 8.380 nan 0.000 0.545 68 G N -1.667 107.156 108.800 0.038 0.000 2.284 68 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.261 68 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.261 68 G C 0.126 175.047 174.900 0.035 0.000 0.997 68 G CA 1.009 46.128 45.100 0.032 0.000 0.621 68 G HN 0.411 nan 8.290 nan 0.000 0.534 69 K N 1.188 121.616 120.400 0.047 0.000 2.218 69 K HA 0.539 4.859 4.320 -0.000 0.000 0.276 69 K C 0.065 176.700 176.600 0.060 0.000 1.022 69 K CA -0.516 55.801 56.287 0.050 0.000 0.946 69 K CB 1.672 34.205 32.500 0.055 0.000 1.000 69 K HN 0.474 nan 8.250 nan 0.000 0.468 70 E N 1.862 122.091 120.200 0.048 0.000 2.197 70 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 70 E C -0.941 175.691 176.600 0.052 0.000 0.995 70 E CA -0.420 56.005 56.400 0.043 0.000 0.808 70 E CB 0.622 30.339 29.700 0.029 0.000 1.093 70 E HN 0.371 nan 8.360 nan 0.000 0.394 71 I N 5.739 126.335 120.570 0.044 0.000 2.439 71 I HA 0.276 4.446 4.170 -0.000 0.000 0.283 71 I C -0.389 175.723 176.117 -0.008 0.000 1.023 71 I CA -0.493 60.831 61.300 0.040 0.000 1.100 71 I CB 1.292 39.330 38.000 0.062 0.000 1.238 71 I HN 0.511 nan 8.210 nan 0.000 0.445 72 I N 6.317 126.892 120.570 0.008 0.000 2.683 72 I HA 0.027 4.197 4.170 -0.000 0.000 0.286 72 I C -0.142 175.949 176.117 -0.042 0.000 1.175 72 I CA 0.181 61.476 61.300 -0.008 0.000 1.429 72 I CB 0.389 38.398 38.000 0.014 0.000 1.371 72 I HN 0.217 nan 8.210 nan 0.000 0.569 73 V N 7.552 127.431 119.914 -0.057 0.000 2.384 73 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 73 V C 0.085 176.145 176.094 -0.058 0.000 1.020 73 V CA -0.717 61.535 62.300 -0.079 0.000 0.850 73 V CB 1.433 33.207 31.823 -0.081 0.000 0.987 73 V HN 0.666 nan 8.190 nan 0.000 0.436 74 K N 2.772 123.136 120.400 -0.059 0.000 2.238 74 K HA 0.888 5.208 4.320 -0.000 0.000 0.239 74 K C -0.201 176.380 176.600 -0.032 0.000 0.987 74 K CA -0.637 55.611 56.287 -0.065 0.000 0.857 74 K CB 2.162 34.588 32.500 -0.123 0.000 1.154 74 K HN 0.678 nan 8.250 nan 0.000 0.439 75 A N 1.884 124.687 122.820 -0.028 0.000 3.234 75 A HA 0.158 4.478 4.320 -0.000 0.000 0.247 75 A C -1.000 176.584 177.584 -0.000 0.000 0.938 75 A CA -0.497 51.541 52.037 0.002 0.000 1.039 75 A CB 0.292 19.296 19.000 0.005 0.000 1.197 75 A HN 0.509 nan 8.150 nan 0.000 0.498 76 E N 0.732 120.926 120.200 -0.010 0.000 2.081 76 E HA 0.178 4.528 4.350 -0.000 0.000 0.276 76 E C 0.742 177.363 176.600 0.035 0.000 0.950 76 E CA -0.462 55.929 56.400 -0.015 0.000 0.776 76 E CB 1.643 31.299 29.700 -0.075 0.000 1.094 76 E HN 0.609 nan 8.360 nan 0.000 0.402 77 R N 2.260 122.791 120.500 0.050 0.000 2.120 77 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 77 R C 0.303 176.680 176.300 0.127 0.000 1.123 77 R CA 0.927 57.090 56.100 0.105 0.000 0.975 77 R CB 0.347 30.697 30.300 0.083 0.000 0.866 77 R HN 0.295 nan 8.270 nan 0.000 0.446 78 D N -0.102 120.317 120.400 0.031 0.000 2.317 78 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 78 D C -1.935 174.284 176.300 -0.136 0.000 1.112 78 D CA -2.518 51.455 54.000 -0.045 0.000 0.840 78 D CB 1.891 42.661 40.800 -0.051 0.000 1.078 78 D HN -0.058 nan 8.370 nan 0.000 0.486 79 P HA -0.132 nan 4.420 nan 0.000 0.217 79 P C 0.867 178.011 177.300 -0.260 0.000 1.148 79 P CA 0.955 63.846 63.100 -0.347 0.000 0.828 79 P CB 0.361 31.573 31.700 -0.812 0.000 0.783 80 E N -0.982 119.081 120.200 -0.229 0.000 2.338 80 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 80 E C 0.889 177.409 176.600 -0.134 0.000 1.007 80 E CA 0.593 56.901 56.400 -0.152 0.000 0.849 80 E CB -0.498 29.128 29.700 -0.122 0.000 0.774 80 E HN 0.478 nan 8.360 nan 0.000 0.506 81 N N -0.040 118.571 118.700 -0.148 0.000 2.270 81 N HA 0.080 4.820 4.740 -0.000 0.000 0.198 81 N C 1.191 176.572 175.510 -0.215 0.000 1.117 81 N CA -0.239 52.725 53.050 -0.143 0.000 0.845 81 N CB 0.383 38.806 38.487 -0.107 0.000 0.980 81 N HN 0.059 nan 8.380 nan 0.000 0.486 82 L N 0.660 121.688 121.223 -0.325 0.000 2.313 82 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 82 L C 1.047 177.547 176.870 -0.617 0.000 1.119 82 L CA -0.041 54.434 54.840 -0.609 0.000 0.809 82 L CB -0.320 41.117 42.059 -1.038 0.000 0.933 82 L HN 0.103 nan 8.230 nan 0.000 0.449 83 A N -0.663 121.944 122.820 -0.355 0.000 2.560 83 A HA -0.237 4.083 4.320 -0.000 0.000 0.299 83 A C 0.848 178.373 177.584 -0.097 0.000 1.484 83 A CA 0.922 52.854 52.037 -0.175 0.000 0.749 83 A CB -2.326 16.596 19.000 -0.130 0.000 1.072 83 A HN 0.650 nan 8.150 nan 0.000 0.426 84 W N -0.638 120.679 121.300 0.029 0.000 2.342 84 W HA 0.001 4.661 4.660 -0.000 0.000 0.297 84 W C 2.284 178.812 176.519 0.016 0.000 1.213 84 W CA 1.054 58.415 57.345 0.027 0.000 1.251 84 W CB -0.389 29.095 29.460 0.040 0.000 1.136 84 W HN 0.704 nan 8.180 nan 0.000 0.526 85 G N 0.440 109.385 108.800 0.241 0.000 2.446 85 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 85 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 85 G C 1.220 176.177 174.900 0.095 0.000 1.168 85 G CA 1.500 46.683 45.100 0.138 0.000 0.771 85 G HN 0.243 nan 8.290 nan 0.000 0.551 86 E N 1.044 121.286 120.200 0.069 0.000 2.171 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 86 E C 2.190 178.821 176.600 0.051 0.000 0.997 86 E CA 1.206 57.630 56.400 0.041 0.000 0.810 86 E CB -0.392 29.315 29.700 0.013 0.000 0.738 86 E HN 0.686 nan 8.360 nan 0.000 0.467 87 I N -4.654 115.966 120.570 0.084 0.000 3.914 87 I HA 0.493 4.663 4.170 -0.000 0.000 0.333 87 I C 1.141 177.314 176.117 0.095 0.000 1.449 87 I CA 0.189 61.541 61.300 0.087 0.000 1.135 87 I CB 0.109 38.171 38.000 0.104 0.000 1.073 87 I HN 0.120 nan 8.210 nan 0.000 0.401 88 G N 1.838 110.692 108.800 0.089 0.000 2.179 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 88 G C 0.149 175.088 174.900 0.066 0.000 1.010 88 G CA 0.275 45.416 45.100 0.068 0.000 0.736 88 G HN 0.339 nan 8.290 nan 0.000 0.513 89 V N 0.883 120.863 119.914 0.109 0.000 2.439 89 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 89 V C 1.087 177.166 176.094 -0.024 0.000 1.040 89 V CA 0.395 62.717 62.300 0.037 0.000 1.002 89 V CB 1.358 33.223 31.823 0.069 0.000 1.000 89 V HN 0.317 nan 8.190 nan 0.000 0.477 90 D N 3.798 124.161 120.400 -0.062 0.000 2.262 90 D HA 0.223 4.863 4.640 -0.000 0.000 0.212 90 D C 0.474 176.708 176.300 -0.110 0.000 0.964 90 D CA 0.987 54.952 54.000 -0.058 0.000 0.875 90 D CB 0.669 41.449 40.800 -0.032 0.000 0.996 90 D HN 0.415 nan 8.370 nan 0.000 0.497 91 I N 1.285 121.756 120.570 -0.166 0.000 2.433 91 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 91 I C -0.688 175.222 176.117 -0.346 0.000 1.001 91 I CA -0.747 60.434 61.300 -0.198 0.000 1.119 91 I CB 2.815 40.731 38.000 -0.141 0.000 1.289 91 I HN -0.390 nan 8.210 nan 0.000 0.438 92 V N 6.884 126.553 119.914 -0.408 0.000 2.448 92 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 92 V C -0.067 175.814 176.094 -0.356 0.000 1.025 92 V CA -0.741 61.200 62.300 -0.599 0.000 0.859 92 V CB 2.154 33.403 31.823 -0.956 0.000 0.988 92 V HN 0.377 nan 8.190 nan 0.000 0.431 93 V N 3.943 123.698 119.914 -0.265 0.000 2.348 93 V HA 0.293 4.413 4.120 -0.000 0.000 0.270 93 V C 0.222 176.284 176.094 -0.053 0.000 1.037 93 V CA -0.449 61.789 62.300 -0.103 0.000 0.872 93 V CB 1.312 33.120 31.823 -0.026 0.000 1.002 93 V HN 0.925 nan 8.190 nan 0.000 0.464 94 E N 4.332 124.534 120.200 0.004 0.000 1.963 94 E HA 0.232 4.582 4.350 -0.000 0.000 0.274 94 E C 0.464 177.173 176.600 0.182 0.000 1.061 94 E CA -0.175 56.306 56.400 0.136 0.000 0.847 94 E CB 0.478 30.316 29.700 0.229 0.000 1.083 94 E HN 0.654 nan 8.360 nan 0.000 0.402 95 S N 1.534 117.348 115.700 0.191 0.000 2.668 95 S HA 0.070 4.540 4.470 -0.000 0.000 0.244 95 S C 0.918 175.611 174.600 0.154 0.000 1.140 95 S CA -0.024 58.278 58.200 0.169 0.000 1.134 95 S CB -0.036 63.265 63.200 0.168 0.000 0.954 95 S HN 0.439 nan 8.310 nan 0.000 0.490 96 T N -2.642 112.007 114.554 0.158 0.000 3.044 96 T HA 0.440 4.790 4.350 -0.000 0.000 0.255 96 T C 1.811 176.508 174.700 -0.005 0.000 1.073 96 T CA 0.938 63.091 62.100 0.088 0.000 1.125 96 T CB -0.432 68.482 68.868 0.077 0.000 0.908 96 T HN 1.317 nan 8.240 nan 0.000 0.480 97 G N 1.661 110.460 108.800 -0.002 0.000 2.199 97 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 97 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 97 G C 1.170 175.992 174.900 -0.129 0.000 0.982 97 G CA 0.256 45.335 45.100 -0.036 0.000 0.632 97 G HN 0.478 nan 8.290 nan 0.000 0.529 98 R N -0.671 119.639 120.500 -0.316 0.000 2.290 98 R HA 0.304 4.644 4.340 -0.000 0.000 0.197 98 R C 0.345 176.259 176.300 -0.643 0.000 0.913 98 R CA 0.433 56.180 56.100 -0.588 0.000 1.040 98 R CB -0.016 29.707 30.300 -0.963 0.000 0.992 98 R HN 0.444 nan 8.270 nan 0.000 0.500 99 F N 0.632 120.630 119.950 0.079 0.000 2.627 99 F HA 0.206 4.733 4.527 -0.000 0.000 0.329 99 F C 1.260 177.112 175.800 0.087 0.000 1.378 99 F CA -0.691 57.356 58.000 0.079 0.000 1.134 99 F CB 0.442 39.500 39.000 0.096 0.000 1.229 99 F HN -0.160 nan 8.300 nan 0.000 0.537 100 T N -3.358 111.299 114.554 0.173 0.000 3.081 100 T HA 0.098 4.448 4.350 -0.000 0.000 0.255 100 T C 0.780 175.553 174.700 0.121 0.000 1.113 100 T CA 0.131 62.312 62.100 0.134 0.000 1.082 100 T CB -0.047 68.869 68.868 0.080 0.000 0.939 100 T HN 0.116 nan 8.240 nan 0.000 0.506 101 K N 1.484 121.961 120.400 0.129 0.000 2.249 101 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 101 K C 1.339 178.005 176.600 0.109 0.000 1.033 101 K CA -0.580 55.768 56.287 0.102 0.000 0.946 101 K CB 1.120 33.676 32.500 0.094 0.000 1.005 101 K HN 0.041 nan 8.250 nan 0.000 0.469 102 R N 2.863 123.415 120.500 0.087 0.000 2.103 102 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 102 R C 1.632 177.977 176.300 0.076 0.000 1.142 102 R CA 2.321 58.473 56.100 0.086 0.000 0.960 102 R CB 0.029 30.373 30.300 0.073 0.000 0.858 102 R HN 0.812 nan 8.270 nan 0.000 0.439 103 E N -0.254 119.984 120.200 0.063 0.000 2.160 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 103 E C 0.964 177.580 176.600 0.025 0.000 0.991 103 E CA 1.548 57.974 56.400 0.043 0.000 0.810 103 E CB -0.160 29.564 29.700 0.040 0.000 0.742 103 E HN 0.388 nan 8.360 nan 0.000 0.466 104 D N 1.186 121.618 120.400 0.054 0.000 2.149 104 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 104 D C 2.101 178.362 176.300 -0.065 0.000 0.967 104 D CA 1.474 55.481 54.000 0.011 0.000 0.848 104 D CB -0.341 40.592 40.800 0.222 0.000 0.998 104 D HN 0.304 nan 8.370 nan 0.000 0.474 105 A N 1.290 124.160 122.820 0.083 0.000 1.978 105 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 105 A C 2.230 179.877 177.584 0.105 0.000 1.170 105 A CA 1.940 54.066 52.037 0.149 0.000 0.636 105 A CB -0.592 18.532 19.000 0.206 0.000 0.810 105 A HN 0.223 nan 8.150 nan 0.000 0.448 106 A N -0.316 122.539 122.820 0.058 0.000 2.172 106 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 106 A C 1.925 179.512 177.584 0.005 0.000 1.154 106 A CA 1.464 53.535 52.037 0.057 0.000 0.701 106 A CB -0.401 18.630 19.000 0.050 0.000 0.789 106 A HN 0.578 nan 8.150 nan 0.000 0.465 107 K N -0.804 119.529 120.400 -0.112 0.000 2.280 107 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 107 K C 1.554 178.090 176.600 -0.107 0.000 1.047 107 K CA 1.194 57.375 56.287 -0.176 0.000 0.942 107 K CB -0.246 32.044 32.500 -0.350 0.000 0.739 107 K HN 0.612 nan 8.250 nan 0.000 0.457 108 H N 0.619 119.744 119.070 0.091 0.000 2.428 108 H HA -0.020 4.536 4.556 -0.000 0.000 0.296 108 H C 2.111 177.559 175.328 0.202 0.000 1.062 108 H CA 0.956 57.152 56.048 0.246 0.000 1.350 108 H CB -0.008 29.866 29.762 0.186 0.000 1.403 108 H HN 0.144 nan 8.280 nan 0.000 0.533 109 L N 0.479 121.828 121.223 0.209 0.000 2.072 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 109 L C 2.322 179.250 176.870 0.095 0.000 1.079 109 L CA 1.054 55.970 54.840 0.128 0.000 0.752 109 L CB -0.365 41.742 42.059 0.080 0.000 0.906 109 L HN 0.212 nan 8.230 nan 0.000 0.436 110 E N 0.620 120.859 120.200 0.065 0.000 2.160 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 110 E C 1.906 178.534 176.600 0.048 0.000 0.991 110 E CA 1.111 57.531 56.400 0.032 0.000 0.810 110 E CB -0.135 29.564 29.700 -0.003 0.000 0.742 110 E HN 0.480 nan 8.360 nan 0.000 0.466 111 A N 0.008 122.885 122.820 0.095 0.000 2.278 111 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 111 A C 1.579 179.262 177.584 0.164 0.000 1.213 111 A CA 0.748 52.843 52.037 0.097 0.000 0.840 111 A CB -0.122 18.919 19.000 0.069 0.000 0.866 111 A HN 0.341 nan 8.150 nan 0.000 0.489 112 G N -2.003 106.894 108.800 0.161 0.000 2.238 112 G HA2 0.118 4.078 3.960 -0.000 0.000 0.217 112 G HA3 0.118 4.078 3.960 -0.000 0.000 0.217 112 G C 0.563 175.562 174.900 0.165 0.000 0.996 112 G CA 0.070 45.261 45.100 0.151 0.000 0.632 112 G HN 1.514 nan 8.290 nan 0.000 0.503 113 A N 0.099 123.048 122.820 0.216 0.000 2.406 113 A HA 0.707 5.027 4.320 -0.000 0.000 0.243 113 A C 1.188 178.800 177.584 0.047 0.000 1.082 113 A CA 1.213 53.298 52.037 0.081 0.000 0.786 113 A CB 0.378 19.348 19.000 -0.050 0.000 1.029 113 A HN 0.366 nan 8.150 nan 0.000 0.495 114 K N -0.230 120.177 120.400 0.011 0.000 2.313 114 K HA 0.125 4.445 4.320 -0.000 0.000 0.197 114 K C -0.187 176.453 176.600 0.067 0.000 1.061 114 K CA 0.640 56.944 56.287 0.029 0.000 0.980 114 K CB 0.195 32.712 32.500 0.028 0.000 0.888 114 K HN 0.471 nan 8.250 nan 0.000 0.502 115 K N 1.108 121.529 120.400 0.036 0.000 2.469 115 K HA 0.423 4.743 4.320 -0.000 0.000 0.254 115 K C -1.138 175.460 176.600 -0.004 0.000 0.939 115 K CA -0.718 55.610 56.287 0.067 0.000 0.812 115 K CB 2.819 35.354 32.500 0.058 0.000 1.301 115 K HN -0.257 nan 8.250 nan 0.000 0.433 116 V N 3.289 123.226 119.914 0.039 0.000 2.483 116 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 116 V C -0.239 175.865 176.094 0.017 0.000 1.027 116 V CA -0.795 61.506 62.300 0.003 0.000 0.855 116 V CB 1.716 33.597 31.823 0.096 0.000 0.995 116 V HN 0.604 nan 8.190 nan 0.000 0.424 117 I N 5.799 126.354 120.570 -0.026 0.000 2.328 117 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 117 I C -0.227 175.914 176.117 0.040 0.000 1.012 117 I CA -0.286 61.011 61.300 -0.004 0.000 1.195 117 I CB 1.286 39.259 38.000 -0.045 0.000 1.350 117 I HN 0.454 nan 8.210 nan 0.000 0.464 118 I N 5.684 126.302 120.570 0.080 0.000 2.396 118 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 118 I C 1.116 177.324 176.117 0.151 0.000 1.056 118 I CA 0.026 61.400 61.300 0.123 0.000 1.365 118 I CB 1.124 39.200 38.000 0.126 0.000 1.407 118 I HN 0.624 nan 8.210 nan 0.000 0.509 119 S N 5.485 121.301 115.700 0.192 0.000 3.122 119 S HA 0.607 5.077 4.470 -0.000 0.000 0.249 119 S C 0.089 174.848 174.600 0.265 0.000 1.334 119 S CA -0.252 58.152 58.200 0.340 0.000 1.251 119 S CB -0.342 63.079 63.200 0.368 0.000 1.034 119 S HN 0.782 nan 8.310 nan 0.000 0.478 120 A N 0.640 123.580 122.820 0.200 0.000 2.452 120 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 120 A C -3.309 174.326 177.584 0.084 0.000 1.010 120 A CA -1.385 50.705 52.037 0.088 0.000 0.613 120 A CB -0.169 18.853 19.000 0.036 0.000 1.363 120 A HN 0.329 nan 8.150 nan 0.000 0.463 121 P HA 0.454 nan 4.420 nan 0.000 0.272 121 P C -0.940 176.387 177.300 0.045 0.000 1.248 121 P CA 0.253 63.377 63.100 0.040 0.000 0.799 121 P CB 0.307 32.018 31.700 0.019 0.000 0.997 122 K N 1.627 122.055 120.400 0.047 0.000 2.565 122 K HA 0.344 4.664 4.320 -0.000 0.000 0.249 122 K C -0.574 176.051 176.600 0.041 0.000 0.958 122 K CA -0.456 55.854 56.287 0.038 0.000 0.806 122 K CB 0.440 32.964 32.500 0.040 0.000 1.194 122 K HN 0.335 nan 8.250 nan 0.000 0.434 123 N N 1.100 119.818 118.700 0.031 0.000 2.776 123 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 123 N C -0.203 175.328 175.510 0.035 0.000 1.112 123 N CA 1.072 54.141 53.050 0.032 0.000 0.733 123 N CB -0.632 37.877 38.487 0.037 0.000 1.097 123 N HN 0.830 nan 8.380 nan 0.000 0.558 124 E N 0.926 121.144 120.200 0.030 0.000 2.409 124 E HA 0.038 4.388 4.350 -0.000 0.000 0.257 124 E C 0.346 176.947 176.600 0.002 0.000 1.150 124 E CA 0.120 56.537 56.400 0.028 0.000 0.942 124 E CB 0.712 30.425 29.700 0.022 0.000 0.979 124 E HN -0.019 nan 8.360 nan 0.000 0.447 125 D N 0.492 120.889 120.400 -0.005 0.000 2.269 125 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 125 D C 0.618 176.785 176.300 -0.223 0.000 0.963 125 D CA 0.840 54.814 54.000 -0.044 0.000 0.864 125 D CB 0.240 41.051 40.800 0.018 0.000 0.936 125 D HN 0.452 nan 8.370 nan 0.000 0.505 126 I N -1.060 119.382 120.570 -0.213 0.000 2.721 126 I HA 0.017 4.187 4.170 -0.000 0.000 0.292 126 I C -1.643 174.403 176.117 -0.118 0.000 1.674 126 I CA -0.228 60.918 61.300 -0.256 0.000 0.993 126 I CB 1.952 39.600 38.000 -0.586 0.000 1.448 126 I HN -0.353 nan 8.210 nan 0.000 0.500 127 T N 6.971 121.478 114.554 -0.078 0.000 2.794 127 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 127 T C -0.544 174.134 174.700 -0.037 0.000 0.987 127 T CA -0.373 61.705 62.100 -0.036 0.000 0.993 127 T CB 1.101 69.956 68.868 -0.021 0.000 0.939 127 T HN 0.223 nan 8.240 nan 0.000 0.449 128 I N 3.108 123.660 120.570 -0.030 0.000 2.569 128 I HA 0.501 4.671 4.170 -0.000 0.000 0.296 128 I C -0.513 175.570 176.117 -0.056 0.000 1.028 128 I CA -1.055 60.218 61.300 -0.045 0.000 1.082 128 I CB 2.076 40.044 38.000 -0.052 0.000 1.264 128 I HN 0.307 nan 8.210 nan 0.000 0.429 129 V N 5.941 125.813 119.914 -0.069 0.000 2.380 129 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 129 V C 0.281 176.315 176.094 -0.100 0.000 1.015 129 V CA -0.734 61.523 62.300 -0.072 0.000 0.834 129 V CB 1.617 33.406 31.823 -0.057 0.000 1.009 129 V HN 0.582 nan 8.190 nan 0.000 0.428 130 M N 3.325 122.852 119.600 -0.122 0.000 2.261 130 M HA 0.197 4.677 4.480 -0.000 0.000 0.350 130 M C 1.473 177.710 176.300 -0.104 0.000 1.343 130 M CA 1.544 56.756 55.300 -0.147 0.000 1.003 130 M CB -0.556 31.961 32.600 -0.138 0.000 1.848 130 M HN 1.041 nan 8.290 nan 0.000 0.456 131 G N 2.587 111.318 108.800 -0.114 0.000 2.234 131 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 131 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 131 G C 0.514 175.378 174.900 -0.060 0.000 0.997 131 G CA 0.203 45.260 45.100 -0.071 0.000 0.623 131 G HN 0.542 nan 8.290 nan 0.000 0.514 132 V N 0.659 120.530 119.914 -0.072 0.000 3.090 132 V HA 0.259 4.379 4.120 -0.000 0.000 0.237 132 V C 1.275 177.337 176.094 -0.053 0.000 1.209 132 V CA 1.661 63.928 62.300 -0.056 0.000 1.209 132 V CB 0.478 32.266 31.823 -0.057 0.000 0.971 132 V HN 0.750 nan 8.190 nan 0.000 0.477 133 N N 0.246 118.905 118.700 -0.068 0.000 2.361 133 N HA -0.031 4.709 4.740 -0.000 0.000 0.253 133 N C 1.243 176.720 175.510 -0.054 0.000 1.413 133 N CA 0.067 53.090 53.050 -0.046 0.000 0.821 133 N CB -0.146 38.325 38.487 -0.027 0.000 1.380 133 N HN 0.483 nan 8.380 nan 0.000 0.493 134 Q N 0.957 120.666 119.800 -0.153 0.000 2.364 134 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 134 Q C 0.385 176.366 176.000 -0.032 0.000 0.970 134 Q CA 1.451 57.099 55.803 -0.259 0.000 0.888 134 Q CB -0.418 27.830 28.738 -0.817 0.000 0.951 134 Q HN 0.504 nan 8.270 nan 0.000 0.469 135 D N 0.670 121.083 120.400 0.021 0.000 2.350 135 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 135 D C 1.003 177.400 176.300 0.161 0.000 0.968 135 D CA 0.529 54.617 54.000 0.146 0.000 0.894 135 D CB -0.000 40.848 40.800 0.081 0.000 0.909 135 D HN 0.090 nan 8.370 nan 0.000 0.520 136 K N -0.062 120.425 120.400 0.146 0.000 2.426 136 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 136 K C 0.799 177.557 176.600 0.264 0.000 1.028 136 K CA -0.337 56.042 56.287 0.154 0.000 1.047 136 K CB -0.530 32.032 32.500 0.103 0.000 0.821 136 K HN 0.316 nan 8.250 nan 0.000 0.513 137 Y N 3.227 123.659 120.300 0.220 0.000 2.153 137 Y HA -0.020 4.530 4.550 -0.000 0.000 0.383 137 Y C -1.272 174.735 175.900 0.178 0.000 1.281 137 Y CA -0.341 57.957 58.100 0.329 0.000 1.804 137 Y CB 0.163 38.821 38.460 0.331 0.000 1.546 137 Y HN -0.075 nan 8.280 nan 0.000 0.694 138 P HA 0.213 nan 4.420 nan 0.000 0.328 138 P C 0.331 177.486 177.300 -0.242 0.000 1.148 138 P CA 0.415 63.234 63.100 -0.469 0.000 1.138 138 P CB 1.136 32.755 31.700 -0.135 0.000 1.381 139 K N 0.741 120.977 120.400 -0.275 0.000 2.243 139 K HA 0.265 4.585 4.320 -0.000 0.000 0.201 139 K C 1.841 178.348 176.600 -0.155 0.000 1.051 139 K CA 1.264 57.478 56.287 -0.122 0.000 0.970 139 K CB -0.536 31.898 32.500 -0.110 0.000 0.755 139 K HN 0.071 nan 8.250 nan 0.000 0.465 140 A N -0.719 121.846 122.820 -0.426 0.000 2.324 140 A HA 0.153 4.473 4.320 -0.000 0.000 0.220 140 A C -0.290 176.999 177.584 -0.491 0.000 1.209 140 A CA -0.107 51.694 52.037 -0.393 0.000 0.918 140 A CB -0.160 18.647 19.000 -0.323 0.000 0.959 140 A HN 0.284 nan 8.150 nan 0.000 0.507 141 H N -0.278 118.429 119.070 -0.605 0.000 2.581 141 H HA 0.438 4.994 4.556 -0.000 0.000 0.308 141 H C 0.094 175.180 175.328 -0.404 0.000 1.040 141 H CA -0.721 55.090 56.048 -0.395 0.000 1.231 141 H CB 0.760 30.453 29.762 -0.115 0.000 1.396 141 H HN 0.363 nan 8.280 nan 0.000 0.467 142 H N 1.730 120.934 119.070 0.224 0.000 2.927 142 H HA 0.141 4.697 4.556 -0.000 0.000 0.255 142 H C 0.079 175.487 175.328 0.134 0.000 0.974 142 H CA 0.243 56.389 56.048 0.162 0.000 1.199 142 H CB 1.135 30.962 29.762 0.108 0.000 1.447 142 H HN 0.259 nan 8.280 nan 0.000 0.467 143 V N 3.276 123.307 119.914 0.195 0.000 2.304 143 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 143 V C -0.560 175.590 176.094 0.093 0.000 1.018 143 V CA -0.452 61.932 62.300 0.140 0.000 0.814 143 V CB 1.014 32.916 31.823 0.132 0.000 1.021 143 V HN 0.036 nan 8.190 nan 0.000 0.440 144 I N 3.436 124.055 120.570 0.081 0.000 2.441 144 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 144 I C 0.391 176.530 176.117 0.037 0.000 0.994 144 I CA 0.020 61.347 61.300 0.045 0.000 1.144 144 I CB 2.082 40.109 38.000 0.045 0.000 1.314 144 I HN 0.509 nan 8.210 nan 0.000 0.445 145 S N 4.125 119.841 115.700 0.027 0.000 2.508 145 S HA 0.293 4.763 4.470 -0.000 0.000 0.284 145 S C 0.494 175.116 174.600 0.037 0.000 1.192 145 S CA -0.553 57.675 58.200 0.047 0.000 1.070 145 S CB 0.460 63.688 63.200 0.047 0.000 1.004 145 S HN 0.755 nan 8.310 nan 0.000 0.493 146 N N 3.068 121.809 118.700 0.069 0.000 2.276 146 N HA 0.263 5.003 4.740 -0.000 0.000 0.212 146 N C 0.507 176.106 175.510 0.149 0.000 1.127 146 N CA 0.438 53.509 53.050 0.034 0.000 0.834 146 N CB -0.151 38.289 38.487 -0.079 0.000 1.014 146 N HN 0.920 nan 8.380 nan 0.000 0.491 147 A N 0.350 123.259 122.820 0.148 0.000 6.507 147 A HA -0.224 4.096 4.320 -0.000 0.000 0.242 147 A C 0.279 177.997 177.584 0.223 0.000 2.201 147 A CA 0.564 52.685 52.037 0.141 0.000 0.699 147 A CB -1.782 17.268 19.000 0.084 0.000 0.971 147 A HN 0.584 nan 8.150 nan 0.000 0.369 148 S N -0.682 115.081 115.700 0.104 0.000 2.693 148 S HA 0.745 5.215 4.470 -0.000 0.000 0.276 148 S C 1.356 175.983 174.600 0.046 0.000 1.192 148 S CA 0.497 58.693 58.200 -0.007 0.000 0.994 148 S CB 1.518 64.707 63.200 -0.018 0.000 1.012 148 S HN 2.364 nan 8.310 nan 0.000 0.550 149 A N 1.049 123.823 122.820 -0.077 0.000 1.930 149 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 149 A C 2.168 179.725 177.584 -0.044 0.000 1.175 149 A CA 1.895 54.013 52.037 0.135 0.000 0.627 149 A CB -1.853 17.299 19.000 0.253 0.000 0.815 149 A HN 0.878 nan 8.150 nan 0.000 0.443 150 T N -0.096 114.448 114.554 -0.016 0.000 2.720 150 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 150 T C 1.960 176.517 174.700 -0.237 0.000 1.037 150 T CA 2.011 63.984 62.100 -0.211 0.000 1.144 150 T CB -0.536 68.364 68.868 0.054 0.000 0.864 150 T HN 0.540 nan 8.240 nan 0.000 0.444 151 T N 1.866 116.355 114.554 -0.109 0.000 2.821 151 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 151 T C 1.936 176.567 174.700 -0.115 0.000 1.046 151 T CA 1.017 63.055 62.100 -0.104 0.000 1.139 151 T CB -0.402 68.437 68.868 -0.047 0.000 0.871 151 T HN 0.368 nan 8.240 nan 0.000 0.454 152 N N 0.054 118.716 118.700 -0.063 0.000 2.381 152 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 152 N C 1.909 177.356 175.510 -0.105 0.000 1.025 152 N CA 0.602 53.629 53.050 -0.038 0.000 0.888 152 N CB -0.241 38.291 38.487 0.075 0.000 0.965 152 N HN 0.400 nan 8.380 nan 0.000 0.438 153 C N -0.661 118.490 119.300 -0.248 0.000 2.522 153 C HA 0.201 4.661 4.460 -0.000 0.000 0.280 153 C C 2.377 177.278 174.990 -0.149 0.000 1.303 153 C CA 0.019 58.881 59.018 -0.259 0.000 1.709 153 C CB -1.043 26.252 27.740 -0.743 0.000 2.071 153 C HN 0.444 nan 8.230 nan 0.000 0.492 154 L N 2.365 123.416 121.223 -0.287 0.000 2.023 154 L HA 0.189 4.529 4.340 -0.000 0.000 0.205 154 L C 2.700 179.191 176.870 -0.630 0.000 1.073 154 L CA 2.635 57.142 54.840 -0.555 0.000 0.745 154 L CB -1.257 40.565 42.059 -0.396 0.000 0.900 154 L HN 0.366 nan 8.230 nan 0.000 0.435 155 A N 0.202 122.821 122.820 -0.335 0.000 1.903 155 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 155 A C 0.189 177.655 177.584 -0.197 0.000 1.191 155 A CA 2.377 54.268 52.037 -0.243 0.000 0.638 155 A CB -2.215 16.697 19.000 -0.146 0.000 0.823 155 A HN 0.462 nan 8.150 nan 0.000 0.451 156 P HA -0.172 nan 4.420 nan 0.000 0.215 156 P C 1.418 178.749 177.300 0.051 0.000 1.153 156 P CA 1.641 64.729 63.100 -0.020 0.000 0.853 156 P CB -0.211 31.509 31.700 0.033 0.000 0.788 157 F N -1.610 118.342 119.950 0.003 0.000 2.569 157 F HA 0.402 4.929 4.527 -0.000 0.000 0.295 157 F C 1.919 177.740 175.800 0.035 0.000 1.115 157 F CA 0.372 58.388 58.000 0.026 0.000 1.450 157 F CB -1.414 37.607 39.000 0.036 0.000 1.107 157 F HN -0.195 nan 8.300 nan 0.000 0.563 158 A N 1.451 124.060 122.820 -0.352 0.000 1.969 158 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 158 A C 2.398 179.972 177.584 -0.016 0.000 1.169 158 A CA 1.585 53.496 52.037 -0.209 0.000 0.635 158 A CB -0.755 18.041 19.000 -0.339 0.000 0.810 158 A HN 0.504 nan 8.150 nan 0.000 0.445 159 K N -0.057 120.327 120.400 -0.026 0.000 2.057 159 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 159 K C 1.729 178.362 176.600 0.054 0.000 1.049 159 K CA 1.726 58.028 56.287 0.024 0.000 0.931 159 K CB -0.275 32.223 32.500 -0.003 0.000 0.714 159 K HN 0.210 nan 8.250 nan 0.000 0.440 160 V N 1.960 121.914 119.914 0.067 0.000 2.307 160 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 160 V C 2.403 178.505 176.094 0.013 0.000 1.045 160 V CA 1.588 63.910 62.300 0.037 0.000 1.024 160 V CB -0.405 31.468 31.823 0.084 0.000 0.651 160 V HN 0.322 nan 8.190 nan 0.000 0.449 161 L N -0.543 120.770 121.223 0.151 0.000 2.042 161 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 161 L C 2.635 179.605 176.870 0.167 0.000 1.076 161 L CA 2.103 57.091 54.840 0.248 0.000 0.749 161 L CB -0.827 41.443 42.059 0.352 0.000 0.893 161 L HN 0.437 nan 8.230 nan 0.000 0.432 162 H N 0.415 119.508 119.070 0.039 0.000 2.357 162 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 162 H C 2.143 177.448 175.328 -0.037 0.000 1.082 162 H CA 1.826 57.882 56.048 0.013 0.000 1.342 162 H CB 0.142 29.902 29.762 -0.003 0.000 1.389 162 H HN 0.317 nan 8.280 nan 0.000 0.511 163 E N -0.370 119.751 120.200 -0.132 0.000 2.106 163 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 163 E C 2.131 178.564 176.600 -0.278 0.000 0.984 163 E CA 0.928 57.202 56.400 -0.209 0.000 0.806 163 E CB 0.133 29.761 29.700 -0.120 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 Q N -0.689 118.867 119.800 -0.405 0.000 2.163 164 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 164 Q C 1.490 177.049 176.000 -0.735 0.000 0.954 164 Q CA 1.077 56.451 55.803 -0.715 0.000 0.851 164 Q CB 0.242 28.242 28.738 -1.230 0.000 0.928 164 Q HN 0.330 nan 8.270 nan 0.000 0.459 165 F N -1.067 118.868 119.950 -0.025 0.000 2.778 165 F HA 0.421 4.948 4.527 0.000 0.000 0.314 165 F C 0.783 176.567 175.800 -0.027 0.000 1.073 165 F CA 0.148 58.138 58.000 -0.015 0.000 1.218 165 F CB 0.303 39.313 39.000 0.016 0.000 1.037 165 F HN -0.004 nan 8.300 nan 0.000 0.594 166 G N 2.403 111.244 108.800 0.068 0.000 3.445 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.680 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.680 166 G C -0.706 174.321 174.900 0.213 0.000 0.972 166 G CA -0.832 44.285 45.100 0.027 0.000 0.798 166 G HN 0.201 nan 8.290 nan 0.000 0.461 167 I N 2.880 123.697 120.570 0.412 0.000 2.342 167 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 167 I C 1.670 177.883 176.117 0.161 0.000 1.010 167 I CA -0.859 60.589 61.300 0.247 0.000 1.308 167 I CB 1.431 39.535 38.000 0.172 0.000 1.400 167 I HN 0.314 nan 8.210 nan 0.000 0.488 168 V N 6.251 126.224 119.914 0.099 0.000 2.331 168 V HA 0.058 4.178 4.120 -0.000 0.000 0.242 168 V C 0.635 176.750 176.094 0.035 0.000 1.034 168 V CA 1.135 63.474 62.300 0.064 0.000 1.027 168 V CB -0.447 31.405 31.823 0.049 0.000 0.667 168 V HN 0.919 nan 8.190 nan 0.000 0.457 169 R N -1.313 119.204 120.500 0.030 0.000 2.753 169 R HA 0.600 4.940 4.340 -0.000 0.000 0.272 169 R C -0.763 175.545 176.300 0.014 0.000 1.034 169 R CA -0.304 55.802 56.100 0.010 0.000 0.869 169 R CB 1.223 31.527 30.300 0.006 0.000 1.264 169 R HN 0.211 nan 8.270 nan 0.000 0.481 170 G N 1.248 110.050 108.800 0.003 0.000 2.646 170 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 170 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 170 G C -1.331 173.569 174.900 0.001 0.000 1.445 170 G CA -0.973 44.133 45.100 0.010 0.000 0.814 170 G HN 0.296 nan 8.290 nan 0.000 0.495 171 M N 0.803 120.407 119.600 0.007 0.000 2.464 171 M HA 0.575 5.055 4.480 -0.000 0.000 0.308 171 M C -0.402 175.905 176.300 0.010 0.000 1.127 171 M CA -0.676 54.626 55.300 0.003 0.000 0.913 171 M CB 2.100 34.701 32.600 0.003 0.000 1.689 171 M HN 0.816 nan 8.290 nan 0.000 0.445 172 M N 0.611 120.215 119.600 0.006 0.000 2.619 172 M HA 0.831 5.311 4.480 -0.000 0.000 0.297 172 M C -1.187 175.121 176.300 0.015 0.000 1.229 172 M CA -0.244 55.065 55.300 0.016 0.000 0.860 172 M CB 2.586 35.195 32.600 0.014 0.000 1.741 172 M HN 0.454 nan 8.290 nan 0.000 0.462 173 T N 0.859 115.426 114.554 0.021 0.000 2.921 173 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 173 T C -1.325 173.397 174.700 0.037 0.000 1.013 173 T CA -0.567 61.546 62.100 0.022 0.000 0.990 173 T CB 1.779 70.652 68.868 0.008 0.000 1.023 173 T HN 0.815 nan 8.240 nan 0.000 0.447 174 T N 2.896 117.490 114.554 0.067 0.000 2.772 174 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 174 T C -0.323 174.439 174.700 0.103 0.000 0.994 174 T CA -0.467 61.704 62.100 0.117 0.000 0.951 174 T CB 0.274 69.281 68.868 0.232 0.000 0.933 174 T HN 0.340 nan 8.240 nan 0.000 0.447 175 V N 7.745 127.685 119.914 0.044 0.000 2.405 175 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 175 V C 0.386 176.505 176.094 0.042 0.000 1.048 175 V CA -0.517 61.800 62.300 0.029 0.000 0.966 175 V CB 0.033 31.840 31.823 -0.026 0.000 1.015 175 V HN 0.793 nan 8.190 nan 0.000 0.477 176 H N 3.089 122.142 119.070 -0.028 0.000 2.524 176 H HA 0.455 5.011 4.556 -0.000 0.000 0.353 176 H C -0.016 175.270 175.328 -0.071 0.000 1.136 176 H CA -0.431 55.583 56.048 -0.057 0.000 1.193 176 H CB 2.154 31.912 29.762 -0.007 0.000 1.558 176 H HN 0.591 nan 8.280 nan 0.000 0.515 177 S N 2.990 118.681 115.700 -0.015 0.000 2.584 177 S HA 0.048 4.518 4.470 -0.000 0.000 0.270 177 S C -0.416 174.249 174.600 0.108 0.000 1.346 177 S CA -0.398 57.749 58.200 -0.088 0.000 1.018 177 S CB -0.005 63.032 63.200 -0.272 0.000 0.899 177 S HN 0.463 nan 8.310 nan 0.000 0.542 178 Y N 0.403 120.764 120.300 0.102 0.000 2.426 178 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 178 Y C 0.719 176.663 175.900 0.074 0.000 1.256 178 Y CA -1.003 57.137 58.100 0.068 0.000 1.451 178 Y CB -0.508 37.970 38.460 0.029 0.000 1.342 178 Y HN 0.601 nan 8.280 nan 0.000 0.600 179 T N -1.968 112.766 114.554 0.299 0.000 2.864 179 T HA 0.321 4.671 4.350 -0.000 0.000 0.289 179 T C 0.292 175.089 174.700 0.162 0.000 1.082 179 T CA -1.067 61.156 62.100 0.204 0.000 1.009 179 T CB 1.254 70.186 68.868 0.106 0.000 1.234 179 T HN 0.605 nan 8.240 nan 0.000 0.526 180 N N 0.384 119.154 118.700 0.118 0.000 2.609 180 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 180 N C 0.878 176.427 175.510 0.066 0.000 1.157 180 N CA 0.659 53.756 53.050 0.080 0.000 0.918 180 N CB -0.299 38.227 38.487 0.065 0.000 0.978 180 N HN 0.758 nan 8.380 nan 0.000 0.448 181 D N -0.190 120.255 120.400 0.076 0.000 2.355 181 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 181 D C 0.602 176.998 176.300 0.161 0.000 1.004 181 D CA 0.389 54.451 54.000 0.103 0.000 0.880 181 D CB 0.490 41.345 40.800 0.091 0.000 0.911 181 D HN 0.251 nan 8.370 nan 0.000 0.528 182 Q N -0.463 119.389 119.800 0.087 0.000 2.204 182 Q HA 0.466 4.806 4.340 -0.000 0.000 0.175 182 Q C -0.194 175.832 176.000 0.043 0.000 1.020 182 Q CA -0.731 55.096 55.803 0.040 0.000 1.078 182 Q CB 0.941 29.680 28.738 0.001 0.000 1.228 182 Q HN -0.074 nan 8.270 nan 0.000 0.550 183 R N 0.326 120.822 120.500 -0.007 0.000 2.750 183 R HA 0.366 4.706 4.340 -0.000 0.000 0.281 183 R C 0.925 177.184 176.300 -0.068 0.000 0.972 183 R CA -0.369 55.724 56.100 -0.012 0.000 0.912 183 R CB 0.909 31.220 30.300 0.019 0.000 1.187 183 R HN 0.659 nan 8.270 nan 0.000 0.464 184 I N 0.991 121.520 120.570 -0.069 0.000 2.163 184 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 184 I C 0.515 176.590 176.117 -0.069 0.000 1.081 184 I CA 1.531 62.775 61.300 -0.093 0.000 1.353 184 I CB 0.124 38.082 38.000 -0.070 0.000 1.054 184 I HN 0.204 nan 8.210 nan 0.000 0.407 185 L N 0.522 121.720 121.223 -0.042 0.000 2.438 185 L HA 0.276 4.616 4.340 -0.000 0.000 0.270 185 L C -1.226 175.633 176.870 -0.018 0.000 0.972 185 L CA -1.036 53.785 54.840 -0.031 0.000 0.831 185 L CB 1.856 43.900 42.059 -0.025 0.000 1.273 185 L HN -0.008 nan 8.230 nan 0.000 0.405 186 D N 4.059 124.449 120.400 -0.017 0.000 8.089 186 D HA -0.127 4.513 4.640 -0.000 0.000 0.148 186 D C -0.578 175.723 176.300 0.002 0.000 1.326 186 D CA 1.368 55.364 54.000 -0.008 0.000 0.871 186 D CB -0.151 40.645 40.800 -0.008 0.000 1.699 186 D HN 0.244 nan 8.370 nan 0.000 0.977 187 L N 2.524 123.756 121.223 0.015 0.000 2.309 187 L HA 0.482 4.822 4.340 -0.000 0.000 0.261 187 L C -1.967 174.931 176.870 0.047 0.000 1.021 187 L CA -2.246 52.608 54.840 0.024 0.000 0.823 187 L CB 2.072 44.144 42.059 0.022 0.000 1.366 187 L HN 0.037 nan 8.230 nan 0.000 0.423 191 K N 1.428 121.900 120.400 0.120 0.000 2.152 191 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 191 K C 0.313 177.031 176.600 0.197 0.000 1.048 191 K CA 1.505 57.866 56.287 0.123 0.000 0.933 191 K CB 0.279 32.804 32.500 0.043 0.000 0.721 191 K HN 0.182 nan 8.250 nan 0.000 0.447 192 D N 1.212 121.847 120.400 0.392 0.000 2.396 192 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 192 D C 0.809 177.095 176.300 -0.023 0.000 1.121 192 D CA -0.332 53.721 54.000 0.087 0.000 0.853 192 D CB 1.022 41.794 40.800 -0.046 0.000 1.043 192 D HN 0.130 nan 8.370 nan 0.000 0.500 193 L N 3.454 124.677 121.223 -0.001 0.000 2.450 193 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 193 L C 2.330 179.167 176.870 -0.055 0.000 1.149 193 L CA 0.596 55.428 54.840 -0.015 0.000 0.816 193 L CB -0.106 41.952 42.059 -0.001 0.000 0.932 193 L HN 0.266 nan 8.230 nan 0.000 0.449 194 R N 0.144 120.591 120.500 -0.088 0.000 2.066 194 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 194 R C 2.090 178.302 176.300 -0.147 0.000 1.122 194 R CA 0.669 56.714 56.100 -0.092 0.000 0.974 194 R CB -0.312 29.941 30.300 -0.078 0.000 0.871 194 R HN 0.354 nan 8.270 nan 0.000 0.435 195 R N 0.858 121.190 120.500 -0.279 0.000 2.328 195 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 195 R C 1.834 177.927 176.300 -0.345 0.000 1.056 195 R CA 0.723 56.575 56.100 -0.413 0.000 1.016 195 R CB -0.089 29.733 30.300 -0.795 0.000 0.872 195 R HN 0.146 nan 8.270 nan 0.000 0.471 196 A N 1.114 123.812 122.820 -0.204 0.000 2.119 196 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 196 A C 0.623 178.189 177.584 -0.030 0.000 1.152 196 A CA 0.429 52.447 52.037 -0.032 0.000 0.708 196 A CB 0.108 19.124 19.000 0.026 0.000 0.805 196 A HN 0.007 nan 8.150 nan 0.000 0.460 197 R N -0.063 120.404 120.500 -0.055 0.000 2.459 197 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 197 R C 0.241 176.514 176.300 -0.044 0.000 1.050 197 R CA 0.059 56.136 56.100 -0.039 0.000 1.055 197 R CB -0.034 30.245 30.300 -0.036 0.000 1.045 197 R HN 0.205 nan 8.270 nan 0.000 0.495 198 A N 2.125 124.922 122.820 -0.039 0.000 2.547 198 A HA 0.056 4.376 4.320 -0.000 0.000 0.269 198 A C 1.501 179.048 177.584 -0.061 0.000 1.041 198 A CA 0.855 52.861 52.037 -0.052 0.000 0.855 198 A CB -0.363 18.613 19.000 -0.041 0.000 0.934 198 A HN 0.858 nan 8.150 nan 0.000 0.521 199 A N 3.178 125.937 122.820 -0.102 0.000 1.978 199 A HA 0.119 4.439 4.320 -0.000 0.000 0.220 199 A C 2.113 179.650 177.584 -0.078 0.000 1.170 199 A CA 1.993 53.964 52.037 -0.111 0.000 0.636 199 A CB -0.371 18.490 19.000 -0.232 0.000 0.810 199 A HN 1.827 nan 8.150 nan 0.000 0.448 200 A N -1.372 121.369 122.820 -0.131 0.000 2.307 200 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 200 A C 1.449 179.044 177.584 0.018 0.000 1.228 200 A CA 0.505 52.527 52.037 -0.026 0.000 0.857 200 A CB -0.016 18.939 19.000 -0.074 0.000 0.897 200 A HN 0.363 nan 8.150 nan 0.000 0.495 201 E N -0.433 119.768 120.200 0.001 0.000 2.490 201 E HA 0.198 4.548 4.350 -0.000 0.000 0.209 201 E C -0.240 176.369 176.600 0.014 0.000 0.971 201 E CA 0.362 56.766 56.400 0.007 0.000 0.988 201 E CB 0.658 30.354 29.700 -0.008 0.000 1.029 201 E HN 0.394 nan 8.360 nan 0.000 0.496 202 S N -0.122 115.590 115.700 0.020 0.000 2.685 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.282 202 S C -0.256 174.363 174.600 0.031 0.000 1.159 202 S CA -0.678 57.533 58.200 0.019 0.000 0.833 202 S CB 1.743 64.946 63.200 0.005 0.000 1.151 202 S HN -0.015 nan 8.310 nan 0.000 0.485 203 I N 1.894 122.477 120.570 0.023 0.000 2.325 203 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 203 I C -0.917 175.208 176.117 0.014 0.000 1.019 203 I CA -0.046 61.268 61.300 0.024 0.000 1.302 203 I CB 0.413 38.423 38.000 0.017 0.000 1.401 203 I HN 0.377 nan 8.210 nan 0.000 0.485 204 I N 8.942 129.520 120.570 0.014 0.000 2.405 204 I HA 0.313 4.483 4.170 -0.000 0.000 0.280 204 I C -2.360 173.751 176.117 -0.010 0.000 1.027 204 I CA -1.993 59.305 61.300 -0.004 0.000 1.161 204 I CB 1.268 39.259 38.000 -0.014 0.000 1.300 204 I HN 0.228 nan 8.210 nan 0.000 0.463 205 P HA 0.162 nan 4.420 nan 0.000 0.271 205 P C -0.367 176.917 177.300 -0.026 0.000 1.216 205 P CA 0.040 63.132 63.100 -0.013 0.000 0.776 205 P CB 0.937 32.631 31.700 -0.011 0.000 0.881 206 T N 0.222 114.760 114.554 -0.026 0.000 2.942 206 T HA 0.438 4.788 4.350 -0.000 0.000 0.327 206 T C -0.683 174.000 174.700 -0.028 0.000 1.360 206 T CA -0.528 61.550 62.100 -0.038 0.000 1.055 206 T CB 0.525 69.357 68.868 -0.060 0.000 1.261 206 T HN 0.440 nan 8.240 nan 0.000 0.485 207 T N 0.999 115.538 114.554 -0.025 0.000 2.802 207 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 207 T C 0.185 174.873 174.700 -0.020 0.000 1.053 207 T CA -0.356 61.734 62.100 -0.017 0.000 1.058 207 T CB 1.175 70.036 68.868 -0.012 0.000 0.988 207 T HN 0.787 nan 8.240 nan 0.000 0.539 208 T N -0.634 113.911 114.554 -0.015 0.000 3.047 208 T HA 0.556 4.906 4.350 -0.000 0.000 0.340 208 T C 0.529 175.222 174.700 -0.012 0.000 1.421 208 T CA -0.160 61.931 62.100 -0.015 0.000 1.090 208 T CB 1.054 69.915 68.868 -0.011 0.000 1.292 208 T HN 0.990 nan 8.240 nan 0.000 0.480 209 G N 1.342 110.134 108.800 -0.013 0.000 3.502 209 G HA2 0.476 4.436 3.960 -0.000 0.000 0.267 209 G HA3 0.476 4.436 3.960 -0.000 0.000 0.267 209 G C 1.379 176.267 174.900 -0.021 0.000 1.090 209 G CA 0.556 45.647 45.100 -0.015 0.000 0.795 209 G HN 0.990 nan 8.290 nan 0.000 0.535 210 A N 1.078 123.885 122.820 -0.021 0.000 1.908 210 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 210 A C 2.710 180.263 177.584 -0.052 0.000 1.181 210 A CA 2.223 54.240 52.037 -0.032 0.000 0.627 210 A CB -0.491 18.495 19.000 -0.024 0.000 0.818 210 A HN 0.700 nan 8.150 nan 0.000 0.445 211 A N -0.649 122.142 122.820 -0.048 0.000 1.898 211 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 211 A C 2.079 179.626 177.584 -0.062 0.000 1.181 211 A CA 2.122 54.121 52.037 -0.063 0.000 0.620 211 A CB -0.363 18.608 19.000 -0.048 0.000 0.819 211 A HN 0.428 nan 8.150 nan 0.000 0.442 212 K N 0.106 120.479 120.400 -0.045 0.000 2.057 212 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 212 K C 1.948 178.521 176.600 -0.045 0.000 1.049 212 K CA 1.343 57.605 56.287 -0.041 0.000 0.931 212 K CB -0.472 32.011 32.500 -0.028 0.000 0.714 212 K HN 0.348 nan 8.250 nan 0.000 0.440 213 A N 0.071 122.866 122.820 -0.042 0.000 2.131 213 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 213 A C 2.116 179.667 177.584 -0.054 0.000 1.158 213 A CA 1.488 53.501 52.037 -0.039 0.000 0.665 213 A CB -0.644 18.338 19.000 -0.029 0.000 0.795 213 A HN 0.126 nan 8.150 nan 0.000 0.460 214 V N -0.204 119.666 119.914 -0.074 0.000 2.392 214 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 214 V C 2.992 179.036 176.094 -0.084 0.000 1.059 214 V CA 1.849 64.092 62.300 -0.095 0.000 1.051 214 V CB -1.193 30.554 31.823 -0.127 0.000 0.658 214 V HN 0.627 nan 8.190 nan 0.000 0.455 215 A N -0.361 122.414 122.820 -0.074 0.000 2.076 215 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 215 A C 2.177 179.730 177.584 -0.051 0.000 1.160 215 A CA 1.635 53.632 52.037 -0.066 0.000 0.653 215 A CB -0.506 18.460 19.000 -0.056 0.000 0.801 215 A HN 0.555 nan 8.150 nan 0.000 0.455 216 L N -0.537 120.658 121.223 -0.046 0.000 2.156 216 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 216 L C 2.231 179.078 176.870 -0.039 0.000 1.095 216 L CA 1.360 56.178 54.840 -0.037 0.000 0.770 216 L CB -0.212 41.827 42.059 -0.032 0.000 0.914 216 L HN 0.461 nan 8.230 nan 0.000 0.439 217 V N -4.587 115.298 119.914 -0.047 0.000 3.661 217 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 217 V C 0.784 176.850 176.094 -0.047 0.000 1.315 217 V CA -0.040 62.233 62.300 -0.045 0.000 1.072 217 V CB 0.384 32.175 31.823 -0.052 0.000 0.830 217 V HN 0.191 nan 8.190 nan 0.000 0.443 218 L N 2.097 123.285 121.223 -0.058 0.000 2.475 218 L HA 0.422 4.762 4.340 -0.000 0.000 0.253 218 L C -1.625 175.202 176.870 -0.072 0.000 1.483 218 L CA -1.181 53.621 54.840 -0.063 0.000 0.869 218 L CB 2.109 44.114 42.059 -0.090 0.000 1.086 218 L HN -0.011 nan 8.230 nan 0.000 0.514 219 P HA -0.228 nan 4.420 nan 0.000 0.219 219 P C 0.743 178.013 177.300 -0.050 0.000 1.144 219 P CA 1.410 64.486 63.100 -0.041 0.000 0.806 219 P CB 0.388 32.076 31.700 -0.020 0.000 0.771 220 E N -0.503 119.662 120.200 -0.058 0.000 2.418 220 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 220 E C 1.575 178.076 176.600 -0.166 0.000 1.026 220 E CA 0.380 56.742 56.400 -0.063 0.000 0.862 220 E CB -0.239 29.475 29.700 0.024 0.000 0.799 220 E HN 0.388 nan 8.360 nan 0.000 0.518 221 L N 1.032 122.134 121.223 -0.202 0.000 2.700 221 L HA 0.140 4.480 4.340 -0.000 0.000 0.234 221 L C 0.605 177.403 176.870 -0.120 0.000 1.156 221 L CA -0.394 54.316 54.840 -0.216 0.000 0.946 221 L CB -0.001 41.909 42.059 -0.248 0.000 1.216 221 L HN -0.119 nan 8.230 nan 0.000 0.493 222 K N 1.487 121.836 120.400 -0.085 0.000 2.472 222 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 222 K C 1.192 177.765 176.600 -0.046 0.000 1.028 222 K CA 1.041 57.294 56.287 -0.056 0.000 1.045 222 K CB 0.215 32.691 32.500 -0.039 0.000 0.902 222 K HN 0.244 nan 8.250 nan 0.000 0.478 223 G N 3.864 112.640 108.800 -0.039 0.000 2.168 223 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 223 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 223 G C 0.583 175.465 174.900 -0.031 0.000 0.977 223 G CA 0.825 45.907 45.100 -0.029 0.000 0.659 223 G HN 0.677 nan 8.290 nan 0.000 0.533 224 K N -0.947 119.426 120.400 -0.045 0.000 2.360 224 K HA 0.439 4.759 4.320 -0.000 0.000 0.196 224 K C 0.744 177.320 176.600 -0.040 0.000 1.049 224 K CA 0.255 56.517 56.287 -0.041 0.000 1.049 224 K CB 0.557 33.022 32.500 -0.059 0.000 0.881 224 K HN 0.402 nan 8.250 nan 0.000 0.542 225 L N 0.404 121.599 121.223 -0.047 0.000 2.354 225 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 225 L C -0.738 176.111 176.870 -0.036 0.000 1.008 225 L CA -1.118 53.695 54.840 -0.044 0.000 0.819 225 L CB 1.809 43.828 42.059 -0.065 0.000 1.339 225 L HN -0.094 nan 8.230 nan 0.000 0.420 226 N N -0.289 118.394 118.700 -0.028 0.000 2.927 226 N HA 0.829 5.569 4.740 -0.000 0.000 0.248 226 N C -1.128 174.372 175.510 -0.017 0.000 1.443 226 N CA 0.102 53.139 53.050 -0.022 0.000 0.870 226 N CB 2.602 41.079 38.487 -0.016 0.000 1.444 226 N HN 0.835 nan 8.380 nan 0.000 0.519 227 G N -0.416 108.376 108.800 -0.013 0.000 2.490 227 G HA2 0.613 4.573 3.960 -0.000 0.000 0.308 227 G HA3 0.613 4.573 3.960 -0.000 0.000 0.308 227 G C -1.533 173.365 174.900 -0.004 0.000 1.286 227 G CA -0.250 44.846 45.100 -0.007 0.000 0.825 227 G HN 0.767 nan 8.290 nan 0.000 0.479 228 M N -1.596 118.005 119.600 0.003 0.000 2.813 228 M HA 0.890 5.370 4.480 -0.000 0.000 0.270 228 M C -1.150 175.158 176.300 0.014 0.000 1.267 228 M CA -1.043 54.258 55.300 0.003 0.000 0.822 228 M CB 1.802 34.402 32.600 -0.000 0.000 1.671 228 M HN 1.632 nan 8.290 nan 0.000 0.468 229 A N 1.394 124.220 122.820 0.009 0.000 2.423 229 A HA 0.954 5.274 4.320 -0.000 0.000 0.304 229 A C -1.268 176.326 177.584 0.016 0.000 1.104 229 A CA -0.913 51.138 52.037 0.024 0.000 0.757 229 A CB 2.152 21.155 19.000 0.005 0.000 1.313 229 A HN 0.932 nan 8.150 nan 0.000 0.423 230 M N 2.549 122.170 119.600 0.036 0.000 2.090 230 M HA 0.317 4.797 4.480 -0.000 0.000 0.277 230 M C -0.788 175.543 176.300 0.051 0.000 0.935 230 M CA -0.614 54.704 55.300 0.029 0.000 0.966 230 M CB 1.634 34.248 32.600 0.023 0.000 1.635 230 M HN 0.602 nan 8.290 nan 0.000 0.446 231 R N 2.288 122.813 120.500 0.042 0.000 2.340 231 R HA 0.584 4.924 4.340 -0.000 0.000 0.300 231 R C -0.331 176.018 176.300 0.081 0.000 1.069 231 R CA -0.232 55.912 56.100 0.073 0.000 0.984 231 R CB 0.812 31.146 30.300 0.056 0.000 1.003 231 R HN 0.615 nan 8.270 nan 0.000 0.459 232 V N 0.326 120.297 119.914 0.095 0.000 3.126 232 V HA 0.552 4.672 4.120 -0.000 0.000 0.314 232 V C -2.403 173.776 176.094 0.142 0.000 1.138 232 V CA -2.716 59.638 62.300 0.090 0.000 1.034 232 V CB 2.330 34.184 31.823 0.050 0.000 1.075 232 V HN 0.443 nan 8.190 nan 0.000 0.442 233 P HA 0.188 nan 4.420 nan 0.000 0.237 233 P C -0.226 177.145 177.300 0.120 0.000 1.701 233 P CA 0.522 63.775 63.100 0.254 0.000 0.955 233 P CB -0.824 30.979 31.700 0.171 0.000 1.937 234 T N -3.287 111.181 114.554 -0.144 0.000 2.876 234 T HA 0.428 4.778 4.350 -0.000 0.000 0.289 234 T C -2.196 172.017 174.700 -0.812 0.000 1.014 234 T CA -2.492 59.437 62.100 -0.286 0.000 0.986 234 T CB 2.458 71.225 68.868 -0.168 0.000 1.021 234 T HN -0.165 nan 8.240 nan 0.000 0.458 235 P HA 0.090 nan 4.420 nan 0.000 0.224 235 P C 0.054 177.116 177.300 -0.397 0.000 1.157 235 P CA 0.659 63.375 63.100 -0.640 0.000 0.799 235 P CB 0.131 31.712 31.700 -0.197 0.000 0.809 236 N N -1.821 116.702 118.700 -0.295 0.000 2.859 236 N HA 0.361 5.101 4.740 -0.000 0.000 0.250 236 N C -1.952 173.444 175.510 -0.189 0.000 1.341 236 N CA -0.399 52.527 53.050 -0.206 0.000 0.881 236 N CB 1.295 39.688 38.487 -0.155 0.000 1.516 236 N HN -0.273 nan 8.380 nan 0.000 0.503 237 V N 0.186 119.976 119.914 -0.207 0.000 3.313 237 V HA -0.052 4.068 4.120 -0.000 0.000 0.477 237 V C -0.751 175.147 176.094 -0.327 0.000 0.682 237 V CA 0.137 62.313 62.300 -0.206 0.000 2.019 237 V CB -1.354 30.428 31.823 -0.069 0.000 2.473 237 V HN 0.819 nan 8.190 nan 0.000 0.500 238 S N 2.057 117.406 115.700 -0.586 0.000 2.732 238 S HA 0.947 5.417 4.470 -0.000 0.000 0.293 238 S C -0.606 173.713 174.600 -0.468 0.000 1.159 238 S CA -0.273 57.511 58.200 -0.694 0.000 0.847 238 S CB 2.542 64.952 63.200 -1.317 0.000 1.169 238 S HN 1.827 nan 8.310 nan 0.000 0.501 239 V N 1.139 120.914 119.914 -0.231 0.000 2.851 239 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 239 V C -1.568 174.555 176.094 0.049 0.000 1.129 239 V CA -0.471 61.733 62.300 -0.158 0.000 0.932 239 V CB 1.904 33.278 31.823 -0.749 0.000 1.024 239 V HN 0.686 nan 8.190 nan 0.000 0.426 240 V N 4.962 124.934 119.914 0.096 0.000 2.439 240 V HA 0.507 4.626 4.120 -0.000 0.000 0.282 240 V C -0.543 175.556 176.094 0.009 0.000 1.039 240 V CA -0.255 62.106 62.300 0.100 0.000 0.913 240 V CB 1.752 33.670 31.823 0.159 0.000 0.983 240 V HN 0.957 nan 8.190 nan 0.000 0.460 241 D N 4.564 124.975 120.400 0.018 0.000 2.461 241 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 241 D C -1.016 175.316 176.300 0.052 0.000 1.094 241 D CA -0.353 53.641 54.000 -0.010 0.000 0.868 241 D CB 1.383 42.156 40.800 -0.045 0.000 1.062 241 D HN 0.336 nan 8.370 nan 0.000 0.530 242 L N 4.490 125.780 121.223 0.111 0.000 2.296 242 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 242 L C -1.414 175.508 176.870 0.087 0.000 1.023 242 L CA -0.616 54.307 54.840 0.139 0.000 0.812 242 L CB 1.702 43.944 42.059 0.303 0.000 1.223 242 L HN 0.174 nan 8.230 nan 0.000 0.421 243 V N 5.381 125.327 119.914 0.054 0.000 2.384 243 V HA 0.895 5.015 4.120 -0.000 0.000 0.287 243 V C 0.042 176.160 176.094 0.039 0.000 1.020 243 V CA -0.127 62.194 62.300 0.034 0.000 0.850 243 V CB 0.999 32.831 31.823 0.014 0.000 0.987 243 V HN 0.990 nan 8.190 nan 0.000 0.436 244 A N 3.804 126.651 122.820 0.045 0.000 2.498 244 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 244 A C -0.878 176.728 177.584 0.037 0.000 1.075 244 A CA -0.704 51.362 52.037 0.047 0.000 0.714 244 A CB 1.853 20.899 19.000 0.076 0.000 1.299 244 A HN 0.731 nan 8.150 nan 0.000 0.407 245 E N 1.011 121.233 120.200 0.036 0.000 2.167 245 E HA 0.538 4.888 4.350 -0.000 0.000 0.284 245 E C -1.189 175.441 176.600 0.050 0.000 1.016 245 E CA -0.206 56.212 56.400 0.031 0.000 0.817 245 E CB 0.553 30.268 29.700 0.024 0.000 1.080 245 E HN 0.401 nan 8.360 nan 0.000 0.397 246 L N 3.884 125.134 121.223 0.044 0.000 2.375 246 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 246 L C 1.204 178.111 176.870 0.061 0.000 1.058 246 L CA 0.115 54.997 54.840 0.070 0.000 0.803 246 L CB 1.256 43.347 42.059 0.053 0.000 1.212 246 L HN 0.733 nan 8.230 nan 0.000 0.451 247 E N 0.105 120.354 120.200 0.082 0.000 2.299 247 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 247 E C 0.101 176.733 176.600 0.053 0.000 0.998 247 E CA 0.550 56.987 56.400 0.061 0.000 0.851 247 E CB 0.421 30.158 29.700 0.061 0.000 0.795 247 E HN 0.324 nan 8.360 nan 0.000 0.492 248 K N 1.093 121.534 120.400 0.070 0.000 2.318 248 K HA 0.148 4.468 4.320 -0.000 0.000 0.249 248 K C -0.693 175.914 176.600 0.011 0.000 0.942 248 K CA -0.602 55.721 56.287 0.059 0.000 0.808 248 K CB 1.472 34.045 32.500 0.122 0.000 1.189 248 K HN -0.227 nan 8.250 nan 0.000 0.428 249 E N 2.023 122.221 120.200 -0.002 0.000 2.360 249 E HA 0.139 4.489 4.350 -0.000 0.000 0.269 249 E C -0.272 176.281 176.600 -0.077 0.000 1.022 249 E CA -0.121 56.258 56.400 -0.036 0.000 0.887 249 E CB 1.373 31.061 29.700 -0.020 0.000 0.990 249 E HN 0.457 nan 8.360 nan 0.000 0.426 250 V N -0.500 119.330 119.914 -0.141 0.000 3.182 250 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 250 V C -0.249 175.745 176.094 -0.167 0.000 1.240 250 V CA -0.881 61.283 62.300 -0.227 0.000 1.063 250 V CB 1.899 33.398 31.823 -0.541 0.000 1.076 250 V HN 0.748 nan 8.190 nan 0.000 0.446 251 T N -2.169 112.291 114.554 -0.157 0.000 2.907 251 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 251 T C 0.785 175.425 174.700 -0.099 0.000 1.066 251 T CA -0.005 62.036 62.100 -0.097 0.000 1.012 251 T CB 1.485 70.321 68.868 -0.052 0.000 1.184 251 T HN 0.802 nan 8.240 nan 0.000 0.522 252 V N 1.184 121.062 119.914 -0.060 0.000 2.332 252 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 252 V C 2.665 178.754 176.094 -0.008 0.000 1.055 252 V CA 2.245 64.522 62.300 -0.038 0.000 1.038 252 V CB -1.072 30.740 31.823 -0.019 0.000 0.651 252 V HN 0.911 nan 8.190 nan 0.000 0.450 253 E N 0.124 120.325 120.200 0.000 0.000 2.077 253 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 253 E C 2.190 178.811 176.600 0.035 0.000 0.989 253 E CA 1.443 57.858 56.400 0.025 0.000 0.800 253 E CB -0.281 29.430 29.700 0.019 0.000 0.746 253 E HN 0.694 nan 8.360 nan 0.000 0.452 254 E N -0.003 120.206 120.200 0.015 0.000 2.106 254 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 254 E C 2.086 178.775 176.600 0.149 0.000 0.984 254 E CA 1.054 57.494 56.400 0.067 0.000 0.806 254 E CB 0.025 29.743 29.700 0.030 0.000 0.750 254 E HN 0.067 nan 8.360 nan 0.000 0.458 255 V N 1.759 121.682 119.914 0.015 0.000 2.270 255 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 255 V C 1.861 178.061 176.094 0.178 0.000 1.043 255 V CA 2.030 64.391 62.300 0.101 0.000 1.014 255 V CB -0.674 31.116 31.823 -0.054 0.000 0.645 255 V HN 0.279 nan 8.190 nan 0.000 0.447 256 N N 0.137 118.915 118.700 0.130 0.000 2.104 256 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 256 N C 1.924 177.463 175.510 0.050 0.000 1.024 256 N CA 1.258 54.428 53.050 0.200 0.000 0.853 256 N CB -0.287 38.349 38.487 0.248 0.000 1.008 256 N HN 0.493 nan 8.380 nan 0.000 0.424 257 A N 1.101 123.937 122.820 0.027 0.000 1.902 257 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 257 A C 2.309 179.861 177.584 -0.052 0.000 1.181 257 A CA 1.728 53.735 52.037 -0.051 0.000 0.623 257 A CB -0.819 18.183 19.000 0.004 0.000 0.818 257 A HN 0.369 nan 8.150 nan 0.000 0.443 258 A N -0.355 122.500 122.820 0.057 0.000 1.902 258 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 258 A C 2.174 179.755 177.584 -0.004 0.000 1.181 258 A CA 1.449 53.504 52.037 0.029 0.000 0.623 258 A CB -0.569 18.476 19.000 0.075 0.000 0.818 258 A HN 0.469 nan 8.150 nan 0.000 0.443 259 L N -0.679 120.568 121.223 0.039 0.000 2.056 259 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 259 L C 2.642 179.464 176.870 -0.079 0.000 1.078 259 L CA 1.892 56.763 54.840 0.052 0.000 0.749 259 L CB -0.395 41.761 42.059 0.163 0.000 0.901 259 L HN 0.450 nan 8.230 nan 0.000 0.433 260 K N 0.390 120.550 120.400 -0.399 0.000 2.097 260 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 260 K C 2.129 178.568 176.600 -0.268 0.000 1.049 260 K CA 1.261 57.141 56.287 -0.678 0.000 0.933 260 K CB -0.050 31.728 32.500 -1.205 0.000 0.717 260 K HN 0.266 nan 8.250 nan 0.000 0.442 261 A N 1.044 123.755 122.820 -0.183 0.000 1.902 261 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 261 A C 2.304 179.852 177.584 -0.060 0.000 1.181 261 A CA 1.871 53.848 52.037 -0.101 0.000 0.623 261 A CB -0.724 18.230 19.000 -0.078 0.000 0.818 261 A HN 0.477 nan 8.150 nan 0.000 0.443 262 A N -0.280 122.514 122.820 -0.043 0.000 1.897 262 A HA 0.247 4.567 4.320 -0.000 0.000 0.215 262 A C 2.469 180.056 177.584 0.006 0.000 1.181 262 A CA 1.791 53.820 52.037 -0.013 0.000 0.620 262 A CB -0.945 18.059 19.000 0.006 0.000 0.821 262 A HN 1.053 nan 8.150 nan 0.000 0.443 263 A N -0.073 122.757 122.820 0.017 0.000 1.972 263 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 263 A C 1.803 179.405 177.584 0.031 0.000 1.169 263 A CA 1.601 53.668 52.037 0.049 0.000 0.635 263 A CB -0.392 18.669 19.000 0.101 0.000 0.810 263 A HN 0.654 nan 8.150 nan 0.000 0.446 264 E N -1.012 119.190 120.200 0.002 0.000 2.447 264 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 264 E C 1.444 178.042 176.600 -0.003 0.000 1.028 264 E CA 0.214 56.614 56.400 0.001 0.000 0.876 264 E CB 0.240 29.930 29.700 -0.016 0.000 0.885 264 E HN 0.563 nan 8.360 nan 0.000 0.500 265 G N 1.927 110.723 108.800 -0.006 0.000 3.157 265 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.206 265 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.206 265 G C 1.031 175.930 174.900 -0.002 0.000 1.903 265 G CA 0.205 45.301 45.100 -0.007 0.000 0.771 265 G HN 0.184 nan 8.290 nan 0.000 0.750 266 E N 0.185 120.382 120.200 -0.005 0.000 2.147 266 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 266 E C 1.792 178.393 176.600 0.001 0.000 1.005 266 E CA 1.166 57.564 56.400 -0.003 0.000 0.810 266 E CB -0.337 29.358 29.700 -0.008 0.000 0.736 266 E HN 0.322 nan 8.360 nan 0.000 0.460 267 L N 0.909 122.138 121.223 0.009 0.000 2.741 267 L HA 0.210 4.550 4.340 -0.000 0.000 0.237 267 L C 0.489 177.374 176.870 0.025 0.000 1.178 267 L CA -0.639 54.211 54.840 0.017 0.000 0.973 267 L CB 0.154 42.232 42.059 0.031 0.000 1.255 267 L HN -0.037 nan 8.230 nan 0.000 0.498 268 K N 1.106 121.518 120.400 0.020 0.000 2.491 268 K HA 0.196 4.516 4.320 -0.000 0.000 0.279 268 K C 1.197 177.810 176.600 0.022 0.000 1.026 268 K CA 1.278 57.580 56.287 0.024 0.000 1.070 268 K CB 0.300 32.810 32.500 0.017 0.000 0.887 268 K HN 0.243 nan 8.250 nan 0.000 0.481 269 G N 3.717 112.534 108.800 0.028 0.000 2.299 269 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 269 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 269 G C 0.616 175.530 174.900 0.024 0.000 1.027 269 G CA 0.230 45.342 45.100 0.021 0.000 0.619 269 G HN 0.486 nan 8.290 nan 0.000 0.513 270 I N -0.346 120.242 120.570 0.029 0.000 2.947 270 I HA 0.429 4.599 4.170 -0.000 0.000 0.263 270 I C 0.948 177.101 176.117 0.060 0.000 1.130 270 I CA 0.465 61.785 61.300 0.033 0.000 1.448 270 I CB -0.466 37.543 38.000 0.015 0.000 1.222 270 I HN 0.267 nan 8.210 nan 0.000 0.453 271 L N 1.172 122.437 121.223 0.071 0.000 2.322 271 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 271 L C -0.265 176.673 176.870 0.114 0.000 1.014 271 L CA -0.253 54.650 54.840 0.104 0.000 0.815 271 L CB 1.289 43.417 42.059 0.114 0.000 1.247 271 L HN 0.117 nan 8.230 nan 0.000 0.421 272 A N 4.118 127.022 122.820 0.140 0.000 2.350 272 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 272 A C -1.942 175.776 177.584 0.223 0.000 1.132 272 A CA -0.465 51.670 52.037 0.163 0.000 0.811 272 A CB 1.091 20.183 19.000 0.153 0.000 1.313 272 A HN 0.734 nan 8.150 nan 0.000 0.454 273 Y N 0.397 120.744 120.300 0.078 0.000 2.406 273 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 273 Y C -0.276 175.676 175.900 0.087 0.000 0.975 273 Y CA -0.271 57.871 58.100 0.070 0.000 1.056 273 Y CB 1.984 40.472 38.460 0.047 0.000 1.210 273 Y HN 0.751 nan 8.280 nan 0.000 0.448 274 S N 4.254 119.735 115.700 -0.365 0.000 2.538 274 S HA 0.408 4.878 4.470 -0.000 0.000 0.288 274 S C -0.561 173.829 174.600 -0.349 0.000 1.108 274 S CA -0.587 57.486 58.200 -0.213 0.000 0.971 274 S CB 1.236 64.461 63.200 0.041 0.000 1.041 274 S HN 0.871 nan 8.310 nan 0.000 0.483 275 E N 1.901 121.988 120.200 -0.189 0.000 2.501 275 E HA 0.165 4.515 4.350 -0.000 0.000 0.200 275 E C -0.404 176.171 176.600 -0.041 0.000 1.016 275 E CA -0.198 56.129 56.400 -0.122 0.000 0.921 275 E CB 0.495 30.178 29.700 -0.028 0.000 1.034 275 E HN 0.555 nan 8.360 nan 0.000 0.468 276 E N 2.210 122.394 120.200 -0.027 0.000 2.277 276 E HA 0.155 4.505 4.350 -0.000 0.000 0.274 276 E C -2.163 174.448 176.600 0.018 0.000 1.022 276 E CA -2.265 54.127 56.400 -0.012 0.000 0.853 276 E CB 1.082 30.761 29.700 -0.036 0.000 1.086 276 E HN -0.028 nan 8.360 nan 0.000 0.397 277 P HA 0.223 nan 4.420 nan 0.000 0.225 277 P C -0.344 176.978 177.300 0.036 0.000 1.830 277 P CA 0.042 63.168 63.100 0.043 0.000 1.051 277 P CB -0.003 31.712 31.700 0.025 0.000 1.929 278 L N 1.971 123.227 121.223 0.055 0.000 2.416 278 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 278 L C 1.016 177.884 176.870 -0.004 0.000 1.065 278 L CA -1.217 53.601 54.840 -0.037 0.000 0.798 278 L CB 1.285 43.245 42.059 -0.165 0.000 1.267 278 L HN 0.049 nan 8.230 nan 0.000 0.467 279 V N -3.173 116.645 119.914 -0.160 0.000 3.126 279 V HA 0.385 4.505 4.120 -0.000 0.000 0.314 279 V C 0.884 176.703 176.094 -0.459 0.000 1.138 279 V CA -0.038 62.173 62.300 -0.148 0.000 1.034 279 V CB 1.448 33.253 31.823 -0.030 0.000 1.075 279 V HN 0.903 nan 8.190 nan 0.000 0.442 280 S N 0.629 116.117 115.700 -0.352 0.000 2.380 280 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 280 S C 1.758 176.236 174.600 -0.204 0.000 1.043 280 S CA 1.719 59.732 58.200 -0.312 0.000 1.038 280 S CB -0.731 62.513 63.200 0.073 0.000 0.872 280 S HN 0.813 nan 8.310 nan 0.000 0.456 281 R N 1.632 122.038 120.500 -0.156 0.000 2.127 281 R HA -0.030 4.310 4.340 -0.000 0.000 0.238 281 R C 1.585 177.775 176.300 -0.183 0.000 1.134 281 R CA 1.392 57.410 56.100 -0.137 0.000 0.975 281 R CB -1.025 29.210 30.300 -0.107 0.000 0.865 281 R HN 0.595 nan 8.270 nan 0.000 0.447 282 D N -0.456 119.779 120.400 -0.275 0.000 2.264 282 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 282 D C 1.058 177.039 176.300 -0.531 0.000 0.966 282 D CA 1.035 54.795 54.000 -0.398 0.000 0.864 282 D CB -0.078 40.415 40.800 -0.511 0.000 0.933 282 D HN 0.313 nan 8.370 nan 0.000 0.499 283 Y N 0.177 120.282 120.300 -0.325 0.000 2.466 283 Y HA 0.097 4.647 4.550 -0.000 0.000 0.272 283 Y C 0.643 176.471 175.900 -0.121 0.000 1.169 283 Y CA -0.606 57.349 58.100 -0.241 0.000 1.285 283 Y CB -0.174 38.100 38.460 -0.311 0.000 1.078 283 Y HN -0.217 nan 8.280 nan 0.000 0.523 284 N N 0.793 119.476 118.700 -0.027 0.000 2.452 284 N HA 0.253 4.993 4.740 -0.000 0.000 0.266 284 N C 1.010 176.558 175.510 0.064 0.000 1.209 284 N CA 1.536 54.600 53.050 0.024 0.000 0.929 284 N CB 0.401 38.867 38.487 -0.035 0.000 1.063 284 N HN 0.494 nan 8.380 nan 0.000 0.472 285 G N 1.454 110.339 108.800 0.143 0.000 2.195 285 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 285 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 285 G C 0.209 175.119 174.900 0.016 0.000 0.990 285 G CA 0.211 45.364 45.100 0.088 0.000 0.639 285 G HN 0.840 nan 8.290 nan 0.000 0.514 286 S N 1.007 116.732 115.700 0.042 0.000 2.537 286 S HA 0.414 4.884 4.470 -0.000 0.000 0.286 286 S C 1.856 176.448 174.600 -0.014 0.000 1.299 286 S CA 1.391 59.614 58.200 0.039 0.000 1.067 286 S CB 0.820 64.123 63.200 0.171 0.000 0.864 286 S HN 1.242 nan 8.310 nan 0.000 0.494 287 T N 2.040 116.523 114.554 -0.118 0.000 3.065 287 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 287 T C 0.873 175.499 174.700 -0.124 0.000 1.099 287 T CA 0.373 62.297 62.100 -0.294 0.000 1.063 287 T CB -0.678 67.804 68.868 -0.644 0.000 0.948 287 T HN 0.633 nan 8.240 nan 0.000 0.506 288 V N -0.014 119.893 119.914 -0.013 0.000 3.319 288 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 288 V C 1.252 177.400 176.094 0.090 0.000 1.094 288 V CA -0.293 62.033 62.300 0.043 0.000 1.106 288 V CB 0.874 32.743 31.823 0.077 0.000 1.099 288 V HN 0.218 nan 8.190 nan 0.000 0.476 289 S N 0.308 116.062 115.700 0.089 0.000 2.458 289 S HA 0.165 4.635 4.470 -0.000 0.000 0.223 289 S C 0.823 175.495 174.600 0.120 0.000 1.019 289 S CA 0.895 59.157 58.200 0.104 0.000 0.937 289 S CB 0.051 63.285 63.200 0.056 0.000 0.788 289 S HN 1.048 nan 8.310 nan 0.000 0.511 290 S N 0.690 116.467 115.700 0.130 0.000 2.592 290 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 290 S C -1.423 173.265 174.600 0.147 0.000 1.169 290 S CA -0.511 57.779 58.200 0.151 0.000 0.958 290 S CB 1.517 64.821 63.200 0.173 0.000 1.095 290 S HN 0.051 nan 8.310 nan 0.000 0.471 291 T N 5.592 120.225 114.554 0.130 0.000 2.815 291 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 291 T C -0.191 174.544 174.700 0.059 0.000 1.000 291 T CA -0.527 61.648 62.100 0.125 0.000 0.958 291 T CB 0.416 69.392 68.868 0.180 0.000 0.944 291 T HN 0.556 nan 8.240 nan 0.000 0.442 292 I N 3.254 123.836 120.570 0.021 0.000 2.598 292 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 292 I C 0.968 177.014 176.117 -0.117 0.000 1.140 292 I CA -0.113 61.127 61.300 -0.101 0.000 1.420 292 I CB 0.248 38.224 38.000 -0.040 0.000 1.387 292 I HN 0.702 nan 8.210 nan 0.000 0.553 293 D N 6.611 126.937 120.400 -0.125 0.000 2.494 293 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 293 D C 1.037 177.255 176.300 -0.136 0.000 1.153 293 D CA -0.171 53.805 54.000 -0.040 0.000 0.954 293 D CB 1.043 41.839 40.800 -0.007 0.000 1.034 293 D HN 0.669 nan 8.370 nan 0.000 0.518 294 A N 3.981 126.652 122.820 -0.249 0.000 1.948 294 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 294 A C 2.203 179.735 177.584 -0.087 0.000 1.177 294 A CA 0.975 52.884 52.037 -0.214 0.000 0.636 294 A CB -0.340 18.403 19.000 -0.429 0.000 0.815 294 A HN 0.689 nan 8.150 nan 0.000 0.449 295 L N -0.553 120.629 121.223 -0.067 0.000 2.265 295 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 295 L C 2.258 179.112 176.870 -0.026 0.000 1.117 295 L CA 1.194 56.019 54.840 -0.026 0.000 0.782 295 L CB -0.179 41.878 42.059 -0.004 0.000 0.914 295 L HN 0.291 nan 8.230 nan 0.000 0.441 296 S N -1.696 113.976 115.700 -0.046 0.000 2.548 296 S HA 0.018 4.488 4.470 -0.000 0.000 0.215 296 S C 0.864 175.424 174.600 -0.067 0.000 0.976 296 S CA -0.013 58.152 58.200 -0.059 0.000 0.908 296 S CB 0.005 63.150 63.200 -0.092 0.000 0.781 296 S HN 0.322 nan 8.310 nan 0.000 0.519 297 T N 3.601 118.117 114.554 -0.064 0.000 2.871 297 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 297 T C -0.128 174.547 174.700 -0.042 0.000 0.998 297 T CA 0.862 62.928 62.100 -0.057 0.000 1.162 297 T CB 0.066 68.914 68.868 -0.033 0.000 0.947 297 T HN 0.215 nan 8.240 nan 0.000 0.536 298 M N 2.505 122.078 119.600 -0.045 0.000 2.593 298 M HA 0.663 5.143 4.480 -0.000 0.000 0.290 298 M C -1.230 175.045 176.300 -0.043 0.000 1.244 298 M CA -1.056 54.221 55.300 -0.038 0.000 0.857 298 M CB 2.705 35.284 32.600 -0.034 0.000 1.738 298 M HN 0.230 nan 8.290 nan 0.000 0.461 299 V N 1.810 121.698 119.914 -0.042 0.000 2.888 299 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 299 V C -1.635 174.437 176.094 -0.037 0.000 1.114 299 V CA -0.697 61.574 62.300 -0.049 0.000 0.940 299 V CB 2.582 34.364 31.823 -0.068 0.000 1.021 299 V HN 0.717 nan 8.190 nan 0.000 0.426 300 I N 2.858 123.408 120.570 -0.033 0.000 2.533 300 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 300 I C 0.109 176.212 176.117 -0.024 0.000 1.056 300 I CA 0.163 61.448 61.300 -0.025 0.000 1.057 300 I CB 1.556 39.545 38.000 -0.019 0.000 1.240 300 I HN 0.821 nan 8.210 nan 0.000 0.423 301 D N 5.340 125.728 120.400 -0.021 0.000 2.751 301 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 301 D C 1.265 177.551 176.300 -0.022 0.000 1.149 301 D CA 1.968 55.957 54.000 -0.018 0.000 0.682 301 D CB -0.929 39.863 40.800 -0.013 0.000 1.068 301 D HN 1.386 nan 8.370 nan 0.000 0.429 302 G N -0.392 108.389 108.800 -0.032 0.000 2.530 302 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.247 302 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.247 302 G C 1.158 176.028 174.900 -0.050 0.000 1.067 302 G CA 0.999 46.074 45.100 -0.041 0.000 0.650 302 G HN 0.558 nan 8.290 nan 0.000 0.531 303 K N -0.677 119.702 120.400 -0.035 0.000 2.373 303 K HA 0.438 4.758 4.320 -0.000 0.000 0.200 303 K C 0.840 177.425 176.600 -0.025 0.000 1.054 303 K CA -0.026 56.243 56.287 -0.030 0.000 1.065 303 K CB 0.636 33.129 32.500 -0.011 0.000 0.886 303 K HN 0.448 nan 8.250 nan 0.000 0.546 304 M N 2.008 121.593 119.600 -0.026 0.000 2.205 304 M HA 0.271 4.751 4.480 -0.000 0.000 0.344 304 M C -1.451 174.832 176.300 -0.028 0.000 1.085 304 M CA -0.559 54.731 55.300 -0.017 0.000 1.001 304 M CB 1.612 34.206 32.600 -0.010 0.000 1.626 304 M HN -0.189 nan 8.290 nan 0.000 0.442 305 V N 5.260 125.163 119.914 -0.019 0.000 2.864 305 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 305 V C -1.414 174.677 176.094 -0.004 0.000 1.073 305 V CA -0.640 61.645 62.300 -0.026 0.000 0.956 305 V CB 2.332 34.129 31.823 -0.042 0.000 1.023 305 V HN 0.937 nan 8.190 nan 0.000 0.435 306 K N 4.323 124.712 120.400 -0.019 0.000 2.413 306 K HA 0.736 5.056 4.320 -0.000 0.000 0.257 306 K C -2.077 174.494 176.600 -0.049 0.000 0.946 306 K CA -0.516 55.758 56.287 -0.020 0.000 0.823 306 K CB 1.966 34.447 32.500 -0.032 0.000 1.109 306 K HN 0.543 nan 8.250 nan 0.000 0.427 307 V N 4.519 124.398 119.914 -0.058 0.000 2.487 307 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 307 V C -0.694 175.241 176.094 -0.264 0.000 1.028 307 V CA -0.897 61.288 62.300 -0.192 0.000 0.860 307 V CB 1.865 33.518 31.823 -0.283 0.000 0.991 307 V HN 0.536 nan 8.190 nan 0.000 0.427 308 V N 3.664 123.391 119.914 -0.311 0.000 2.459 308 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 308 V C -0.014 175.822 176.094 -0.430 0.000 1.029 308 V CA -0.185 61.913 62.300 -0.336 0.000 0.874 308 V CB 1.854 33.484 31.823 -0.321 0.000 0.985 308 V HN 0.867 nan 8.190 nan 0.000 0.438 309 S N 3.888 119.351 115.700 -0.394 0.000 2.547 309 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 309 S C -1.455 173.018 174.600 -0.212 0.000 1.118 309 S CA -0.596 57.429 58.200 -0.291 0.000 0.947 309 S CB 0.907 64.002 63.200 -0.175 0.000 1.053 309 S HN 0.539 nan 8.310 nan 0.000 0.482 310 W N 3.689 124.881 121.300 -0.179 0.000 2.375 310 W HA 0.623 5.283 4.660 -0.000 0.000 0.336 310 W C -0.547 175.975 176.519 0.005 0.000 1.160 310 W CA -0.319 56.872 57.345 -0.257 0.000 1.266 310 W CB 0.805 29.684 29.460 -0.969 0.000 1.195 310 W HN 0.665 nan 8.180 nan 0.000 0.599 311 Y N -0.429 119.928 120.300 0.094 0.000 2.436 311 Y HA 0.239 4.789 4.550 -0.000 0.000 0.327 311 Y C -1.147 174.798 175.900 0.076 0.000 1.138 311 Y CA -2.193 55.952 58.100 0.075 0.000 1.042 311 Y CB 0.533 39.033 38.460 0.066 0.000 1.302 311 Y HN 0.352 nan 8.280 nan 0.000 0.439 312 D N 4.298 124.788 120.400 0.149 0.000 2.374 312 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 312 D C 0.652 177.023 176.300 0.119 0.000 1.229 312 D CA 0.077 54.122 54.000 0.076 0.000 0.895 312 D CB 0.510 41.393 40.800 0.138 0.000 1.046 312 D HN 0.836 nan 8.370 nan 0.000 0.498 313 N N 3.136 121.822 118.700 -0.022 0.000 2.513 313 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 313 N C 0.667 176.279 175.510 0.169 0.000 1.056 313 N CA 0.867 53.983 53.050 0.110 0.000 0.907 313 N CB 0.212 38.642 38.487 -0.096 0.000 0.954 313 N HN 0.582 nan 8.380 nan 0.000 0.445 314 E N 0.259 120.557 120.200 0.163 0.000 2.134 314 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 314 E C 1.572 178.282 176.600 0.183 0.000 0.937 314 E CA 0.818 57.333 56.400 0.191 0.000 0.874 314 E CB -0.043 29.806 29.700 0.248 0.000 0.853 314 E HN 0.252 nan 8.360 nan 0.000 0.471 315 T N 0.797 115.432 114.554 0.134 0.000 2.737 315 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 315 T C 1.899 176.724 174.700 0.209 0.000 1.038 315 T CA 1.284 63.448 62.100 0.107 0.000 1.144 315 T CB -0.627 68.252 68.868 0.019 0.000 0.866 315 T HN 0.311 nan 8.240 nan 0.000 0.434 316 G N 0.102 109.013 108.800 0.185 0.000 2.453 316 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 316 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 316 G C 1.384 176.416 174.900 0.221 0.000 1.201 316 G CA 0.841 46.049 45.100 0.180 0.000 0.784 316 G HN 0.493 nan 8.290 nan 0.000 0.545 317 Y N 2.005 122.389 120.300 0.140 0.000 2.128 317 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 317 Y C 3.229 179.185 175.900 0.094 0.000 1.154 317 Y CA 2.020 60.187 58.100 0.113 0.000 1.149 317 Y CB -0.355 38.179 38.460 0.123 0.000 0.976 317 Y HN 0.233 nan 8.280 nan 0.000 0.505 318 S N -0.700 115.127 115.700 0.212 0.000 2.383 318 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 318 S C 1.821 176.393 174.600 -0.046 0.000 1.030 318 S CA 1.449 59.694 58.200 0.075 0.000 1.002 318 S CB -0.563 62.690 63.200 0.088 0.000 0.829 318 S HN 0.616 nan 8.310 nan 0.000 0.467 319 H N 0.678 119.724 119.070 -0.040 0.000 2.389 319 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 319 H C 2.291 177.560 175.328 -0.098 0.000 1.081 319 H CA 0.992 57.007 56.048 -0.056 0.000 1.345 319 H CB 0.104 29.849 29.762 -0.028 0.000 1.393 319 H HN 0.164 nan 8.280 nan 0.000 0.520 320 R N 0.554 121.030 120.500 -0.039 0.000 2.092 320 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 320 R C 2.495 178.663 176.300 -0.220 0.000 1.119 320 R CA 0.451 56.466 56.100 -0.142 0.000 0.970 320 R CB -0.931 29.244 30.300 -0.209 0.000 0.864 320 R HN 0.168 nan 8.270 nan 0.000 0.440 321 V N 0.747 120.478 119.914 -0.306 0.000 2.255 321 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 321 V C 2.577 178.577 176.094 -0.157 0.000 1.051 321 V CA 1.789 63.937 62.300 -0.253 0.000 1.018 321 V CB -0.560 31.140 31.823 -0.205 0.000 0.641 321 V HN 0.022 nan 8.190 nan 0.000 0.445 322 V N 0.091 119.918 119.914 -0.145 0.000 2.343 322 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 322 V C 2.297 178.333 176.094 -0.097 0.000 1.051 322 V CA 2.145 64.368 62.300 -0.129 0.000 1.036 322 V CB -0.764 30.956 31.823 -0.173 0.000 0.654 322 V HN 0.554 nan 8.190 nan 0.000 0.451 323 D N -0.041 120.310 120.400 -0.082 0.000 2.123 323 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 323 D C 1.977 178.253 176.300 -0.040 0.000 0.992 323 D CA 1.251 55.223 54.000 -0.046 0.000 0.833 323 D CB -0.294 40.481 40.800 -0.041 0.000 0.954 323 D HN 0.357 nan 8.370 nan 0.000 0.455 324 L N 0.793 121.965 121.223 -0.084 0.000 2.083 324 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 324 L C 2.082 178.912 176.870 -0.066 0.000 1.083 324 L CA 1.610 56.401 54.840 -0.083 0.000 0.752 324 L CB -0.701 41.278 42.059 -0.133 0.000 0.899 324 L HN -0.037 nan 8.230 nan 0.000 0.433 325 A N -0.610 122.159 122.820 -0.084 0.000 1.930 325 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 325 A C 2.426 179.968 177.584 -0.069 0.000 1.175 325 A CA 1.612 53.595 52.037 -0.090 0.000 0.627 325 A CB -1.014 17.928 19.000 -0.096 0.000 0.815 325 A HN 0.548 nan 8.150 nan 0.000 0.443 326 A N -1.684 121.111 122.820 -0.042 0.000 1.929 326 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 326 A C 2.123 179.702 177.584 -0.007 0.000 1.176 326 A CA 1.497 53.518 52.037 -0.027 0.000 0.628 326 A CB -0.737 18.255 19.000 -0.014 0.000 0.816 326 A HN 0.672 nan 8.150 nan 0.000 0.444 327 Y N 0.499 120.738 120.300 -0.101 0.000 2.145 327 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 327 Y C 2.028 177.850 175.900 -0.130 0.000 1.145 327 Y CA 1.779 59.821 58.100 -0.096 0.000 1.148 327 Y CB -0.260 38.137 38.460 -0.106 0.000 0.981 327 Y HN 0.250 nan 8.280 nan 0.000 0.507 328 I N 0.027 120.506 120.570 -0.152 0.000 2.208 328 I HA -0.382 3.788 4.170 -0.000 0.000 0.245 328 I C 2.625 178.641 176.117 -0.168 0.000 1.097 328 I CA 1.339 62.429 61.300 -0.350 0.000 1.363 328 I CB -0.723 37.049 38.000 -0.381 0.000 1.051 328 I HN 0.374 nan 8.210 nan 0.000 0.413 329 A N 0.679 123.427 122.820 -0.120 0.000 1.902 329 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 329 A C 2.452 179.986 177.584 -0.084 0.000 1.181 329 A CA 2.063 54.055 52.037 -0.075 0.000 0.623 329 A CB -0.903 18.058 19.000 -0.065 0.000 0.818 329 A HN 0.534 nan 8.150 nan 0.000 0.443 330 S N -0.598 115.025 115.700 -0.129 0.000 2.465 330 S HA -0.110 4.360 4.470 -0.000 0.000 0.241 330 S C 1.454 175.969 174.600 -0.142 0.000 1.000 330 S CA 1.356 59.476 58.200 -0.134 0.000 0.964 330 S CB -0.191 62.910 63.200 -0.166 0.000 0.763 330 S HN 0.426 nan 8.310 nan 0.000 0.512 331 K N 1.464 121.776 120.400 -0.146 0.000 2.404 331 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 331 K C 0.974 177.570 176.600 -0.006 0.000 1.023 331 K CA 0.609 56.853 56.287 -0.071 0.000 1.094 331 K CB -0.212 32.306 32.500 0.030 0.000 0.841 331 K HN 0.613 nan 8.250 nan 0.000 0.523 332 G N 1.383 110.179 108.800 -0.007 0.000 3.190 332 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 -1.123 173.799 174.900 0.036 0.000 1.033 332 G CA -0.872 44.232 45.100 0.006 0.000 0.797 332 G HN 0.013 nan 8.290 nan 0.000 0.567 333 L N 0.000 121.239 121.223 0.026 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.864 54.840 0.040 0.000 0.813 333 L CB 0.000 42.076 42.059 0.028 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502