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 1npt_1_O 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 52.017 52.037 -0.033 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 1 V N 3.028 122.917 119.914 -0.042 0.000 2.583 1 V HA 0.414 4.534 4.120 0.000 0.000 0.287 1 V C -0.273 175.792 176.094 -0.048 0.000 1.051 1 V CA -0.279 61.995 62.300 -0.043 0.000 1.010 1 V CB 0.930 32.723 31.823 -0.051 0.000 0.988 1 V HN 0.439 nan 8.190 nan 0.000 0.478 2 K N 5.309 125.685 120.400 -0.040 0.000 2.297 2 K HA 0.502 4.822 4.320 0.000 0.000 0.286 2 K C -0.911 175.648 176.600 -0.068 0.000 1.053 2 K CA -0.277 55.988 56.287 -0.037 0.000 0.940 2 K CB 1.436 33.930 32.500 -0.011 0.000 1.019 2 K HN 0.566 nan 8.250 nan 0.000 0.475 3 V N 1.643 121.512 119.914 -0.076 0.000 2.769 3 V HA 0.565 4.685 4.120 0.000 0.000 0.312 3 V C 0.293 176.311 176.094 -0.127 0.000 1.061 3 V CA -0.925 61.300 62.300 -0.126 0.000 0.931 3 V CB 2.095 33.851 31.823 -0.111 0.000 1.010 3 V HN 0.933 nan 8.190 nan 0.000 0.433 4 G N 2.788 111.413 108.800 -0.291 0.000 2.482 4 G HA2 0.786 4.746 3.960 0.000 0.000 0.317 4 G HA3 0.786 4.746 3.960 0.000 0.000 0.317 4 G C -1.241 173.501 174.900 -0.264 0.000 1.241 4 G CA -0.586 44.322 45.100 -0.320 0.000 0.967 4 G HN 0.585 nan 8.290 nan 0.000 0.482 5 I N 1.529 122.112 120.570 0.021 0.000 2.410 5 I HA 0.198 4.368 4.170 0.000 0.000 0.286 5 I C -0.759 175.509 176.117 0.252 0.000 1.009 5 I CA -0.843 60.528 61.300 0.117 0.000 1.111 5 I CB 2.067 40.222 38.000 0.259 0.000 1.262 5 I HN 0.316 nan 8.210 nan 0.000 0.443 6 N N 4.904 123.747 118.700 0.238 0.000 2.439 6 N HA 0.560 5.300 4.740 0.000 0.000 0.249 6 N C -0.086 175.614 175.510 0.317 0.000 1.003 6 N CA 0.202 53.476 53.050 0.373 0.000 0.942 6 N CB 1.118 39.903 38.487 0.496 0.000 1.115 6 N HN 0.841 nan 8.380 nan 0.000 0.505 7 G N 3.155 112.139 108.800 0.306 0.000 2.858 7 G HA2 -0.201 3.759 3.960 0.000 0.000 0.272 7 G HA3 -0.201 3.759 3.960 0.000 0.000 0.272 7 G C -0.615 174.467 174.900 0.303 0.000 1.003 7 G CA -0.790 44.465 45.100 0.258 0.000 1.241 7 G HN 0.496 nan 8.290 nan 0.000 0.569 8 F N 3.107 123.119 119.950 0.104 0.000 2.733 8 F HA 0.499 5.026 4.527 0.000 0.000 0.344 8 F C 1.208 177.047 175.800 0.065 0.000 1.179 8 F CA -0.035 58.012 58.000 0.078 0.000 1.316 8 F CB -0.206 38.824 39.000 0.050 0.000 1.577 8 F HN 0.530 nan 8.300 nan 0.000 0.591 9 G N 1.144 109.966 108.800 0.036 0.000 2.882 9 G HA2 0.130 4.090 3.960 0.000 0.000 0.164 9 G HA3 0.130 4.090 3.960 0.000 0.000 0.164 9 G C 1.161 176.020 174.900 -0.069 0.000 1.429 9 G CA -0.322 44.769 45.100 -0.016 0.000 1.059 9 G HN 0.106 nan 8.290 nan 0.000 0.581 10 R N -0.585 119.914 120.500 -0.002 0.000 2.073 10 R HA 0.001 4.341 4.340 0.000 0.000 0.234 10 R C 2.358 178.679 176.300 0.035 0.000 1.134 10 R CA 0.803 56.916 56.100 0.021 0.000 0.952 10 R CB -0.854 29.482 30.300 0.059 0.000 0.850 10 R HN 0.369 nan 8.270 nan 0.000 0.433 11 I N -0.403 120.205 120.570 0.063 0.000 2.480 11 I HA -0.022 4.148 4.170 0.000 0.000 0.251 11 I C 2.324 178.496 176.117 0.091 0.000 1.124 11 I CA 1.129 62.496 61.300 0.112 0.000 1.444 11 I CB -1.674 36.425 38.000 0.164 0.000 1.098 11 I HN 0.170 nan 8.210 nan 0.000 0.428 12 G N 1.222 110.065 108.800 0.072 0.000 2.446 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 12 G C 1.880 176.764 174.900 -0.026 0.000 1.168 12 G CA 0.398 45.569 45.100 0.119 0.000 0.771 12 G HN 0.308 nan 8.290 nan 0.000 0.551 13 R N 0.053 120.326 120.500 -0.379 0.000 2.090 13 R HA 0.038 4.378 4.340 0.000 0.000 0.228 13 R C 2.229 178.471 176.300 -0.096 0.000 1.110 13 R CA 0.859 56.632 56.100 -0.546 0.000 0.973 13 R CB -0.272 29.619 30.300 -0.682 0.000 0.869 13 R HN 0.291 nan 8.270 nan 0.000 0.440 14 N N 0.469 119.145 118.700 -0.039 0.000 2.331 14 N HA -0.078 4.662 4.740 0.000 0.000 0.180 14 N C 1.768 177.290 175.510 0.020 0.000 1.019 14 N CA 0.734 53.782 53.050 -0.003 0.000 0.881 14 N CB 0.191 38.677 38.487 -0.002 0.000 0.972 14 N HN 0.015 nan 8.380 nan 0.000 0.435 15 V N 0.854 120.804 119.914 0.059 0.000 2.453 15 V HA -0.173 3.947 4.120 0.000 0.000 0.247 15 V C 1.938 178.066 176.094 0.056 0.000 1.048 15 V CA 1.092 63.413 62.300 0.036 0.000 1.049 15 V CB -0.555 31.316 31.823 0.080 0.000 0.672 15 V HN 0.153 nan 8.190 nan 0.000 0.457 16 F N 1.138 121.105 119.950 0.028 0.000 2.134 16 F HA -0.144 4.383 4.527 0.000 0.000 0.299 16 F C 2.554 178.358 175.800 0.008 0.000 1.097 16 F CA 1.657 59.707 58.000 0.083 0.000 1.264 16 F CB -0.223 38.934 39.000 0.262 0.000 1.001 16 F HN -0.035 nan 8.300 nan 0.000 0.479 17 R N 0.030 120.661 120.500 0.219 0.000 2.081 17 R HA -0.149 4.191 4.340 0.000 0.000 0.235 17 R C 2.425 178.678 176.300 -0.078 0.000 1.131 17 R CA 1.287 57.443 56.100 0.093 0.000 0.960 17 R CB -0.885 29.448 30.300 0.055 0.000 0.856 17 R HN 0.394 nan 8.270 nan 0.000 0.436 18 A N 1.089 123.797 122.820 -0.188 0.000 1.930 18 A HA -0.059 4.261 4.320 0.000 0.000 0.217 18 A C 2.337 179.731 177.584 -0.317 0.000 1.175 18 A CA 1.519 53.291 52.037 -0.441 0.000 0.627 18 A CB -0.484 18.051 19.000 -0.774 0.000 0.815 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 A N -0.214 122.445 122.820 -0.268 0.000 1.972 19 A HA -0.013 4.307 4.320 0.000 0.000 0.219 19 A C 2.025 179.449 177.584 -0.267 0.000 1.169 19 A CA 1.306 53.184 52.037 -0.265 0.000 0.635 19 A CB -0.580 18.237 19.000 -0.305 0.000 0.810 19 A HN 0.473 nan 8.150 nan 0.000 0.446 20 L N -1.144 119.903 121.223 -0.293 0.000 2.353 20 L HA -0.144 4.196 4.340 0.000 0.000 0.220 20 L C 1.839 178.638 176.870 -0.118 0.000 1.133 20 L CA 1.248 55.960 54.840 -0.215 0.000 0.798 20 L CB -0.218 41.755 42.059 -0.142 0.000 0.922 20 L HN 0.383 nan 8.230 nan 0.000 0.445 21 K N -1.090 119.246 120.400 -0.107 0.000 2.358 21 K HA 0.093 4.413 4.320 0.000 0.000 0.200 21 K C 0.402 176.970 176.600 -0.053 0.000 1.030 21 K CA -0.141 56.113 56.287 -0.054 0.000 1.097 21 K CB 0.326 32.821 32.500 -0.009 0.000 0.862 21 K HN 0.036 nan 8.250 nan 0.000 0.534 22 N N 2.037 120.685 118.700 -0.087 0.000 2.558 22 N HA 0.113 4.853 4.740 0.000 0.000 0.242 22 N C -2.010 173.456 175.510 -0.073 0.000 0.979 22 N CA -1.949 51.059 53.050 -0.071 0.000 0.931 22 N CB 1.482 39.916 38.487 -0.088 0.000 1.122 22 N HN -0.128 nan 8.380 nan 0.000 0.508 23 P HA -0.064 nan 4.420 nan 0.000 0.222 23 P C 0.060 177.332 177.300 -0.048 0.000 1.147 23 P CA 0.989 64.061 63.100 -0.047 0.000 0.790 23 P CB 0.560 32.241 31.700 -0.032 0.000 0.780 24 D N -0.583 119.789 120.400 -0.047 0.000 2.349 24 D HA 0.067 4.707 4.640 0.000 0.000 0.224 24 D C 0.727 176.992 176.300 -0.057 0.000 1.029 24 D CA 0.568 54.541 54.000 -0.045 0.000 0.879 24 D CB 0.373 41.151 40.800 -0.037 0.000 0.906 24 D HN 0.221 nan 8.370 nan 0.000 0.528 25 I N 0.789 121.315 120.570 -0.074 0.000 2.509 25 I HA 0.277 4.447 4.170 0.000 0.000 0.293 25 I C -0.017 176.038 176.117 -0.103 0.000 1.020 25 I CA -0.665 60.581 61.300 -0.090 0.000 1.088 25 I CB 2.211 40.145 38.000 -0.109 0.000 1.267 25 I HN -0.200 nan 8.210 nan 0.000 0.430 26 E N 5.743 125.888 120.200 -0.091 0.000 2.255 26 E HA 0.405 4.755 4.350 0.000 0.000 0.256 26 E C -1.695 174.861 176.600 -0.074 0.000 0.887 26 E CA -0.457 55.891 56.400 -0.087 0.000 0.782 26 E CB 1.985 31.653 29.700 -0.053 0.000 1.214 26 E HN 0.346 nan 8.360 nan 0.000 0.417 27 V N 5.832 125.687 119.914 -0.098 0.000 2.389 27 V HA 0.044 4.164 4.120 0.000 0.000 0.264 27 V C 1.217 177.340 176.094 0.048 0.000 1.049 27 V CA -0.028 62.259 62.300 -0.023 0.000 0.932 27 V CB 0.792 32.608 31.823 -0.012 0.000 1.011 27 V HN 0.702 nan 8.190 nan 0.000 0.475 28 V N 2.073 122.023 119.914 0.059 0.000 3.565 28 V HA 0.733 4.853 4.120 0.000 0.000 0.260 28 V C 0.653 176.810 176.094 0.104 0.000 1.231 28 V CA 0.740 63.086 62.300 0.077 0.000 1.100 28 V CB 0.072 31.935 31.823 0.066 0.000 0.807 28 V HN 0.873 nan 8.190 nan 0.000 0.454 29 A N 0.290 123.192 122.820 0.137 0.000 2.589 29 A HA 0.801 5.121 4.320 0.000 0.000 0.296 29 A C -0.929 176.752 177.584 0.162 0.000 1.062 29 A CA 0.055 52.183 52.037 0.151 0.000 0.686 29 A CB 1.904 21.045 19.000 0.235 0.000 1.282 29 A HN 1.424 nan 8.150 nan 0.000 0.404 30 V N -0.583 119.348 119.914 0.028 0.000 2.962 30 V HA 0.938 5.058 4.120 0.000 0.000 0.313 30 V C -0.829 175.278 176.094 0.022 0.000 1.099 30 V CA -0.901 61.378 62.300 -0.035 0.000 0.971 30 V CB 1.960 33.440 31.823 -0.572 0.000 1.028 30 V HN 1.091 nan 8.190 nan 0.000 0.430 31 N N 1.181 119.962 118.700 0.136 0.000 2.258 31 N HA 0.711 5.451 4.740 0.000 0.000 0.299 31 N C -1.027 174.579 175.510 0.160 0.000 1.047 31 N CA -0.131 52.994 53.050 0.125 0.000 0.814 31 N CB 2.666 41.252 38.487 0.166 0.000 1.413 31 N HN 1.103 nan 8.380 nan 0.000 0.478 32 D N 0.809 121.281 120.400 0.119 0.000 3.455 32 D HA 0.453 5.093 4.640 0.000 0.000 0.320 32 D C -0.836 175.525 176.300 0.101 0.000 1.401 32 D CA -0.459 53.625 54.000 0.140 0.000 0.982 32 D CB 0.789 41.688 40.800 0.164 0.000 1.397 32 D HN 0.361 nan 8.370 nan 0.000 0.607 33 L N 0.626 121.904 121.223 0.091 0.000 3.288 33 L HA 0.420 4.760 4.340 0.000 0.000 0.293 33 L C 0.043 176.946 176.870 0.056 0.000 1.294 33 L CA -0.082 54.798 54.840 0.067 0.000 1.006 33 L CB 1.071 43.168 42.059 0.064 0.000 1.407 33 L HN 0.234 nan 8.230 nan 0.000 0.592 37 A N 0.632 123.463 122.820 0.019 0.000 1.883 37 A HA -0.226 4.094 4.320 0.000 0.000 0.217 37 A C 1.645 179.253 177.584 0.040 0.000 1.186 37 A CA 2.162 54.208 52.037 0.016 0.000 0.624 37 A CB -1.357 17.644 19.000 0.003 0.000 0.822 37 A HN 0.662 nan 8.150 nan 0.000 0.444 38 N N -0.856 117.869 118.700 0.042 0.000 2.094 38 N HA -0.145 4.595 4.740 0.000 0.000 0.191 38 N C 1.665 177.231 175.510 0.092 0.000 1.023 38 N CA 1.835 54.919 53.050 0.057 0.000 0.857 38 N CB -0.292 38.216 38.487 0.035 0.000 1.013 38 N HN 0.500 nan 8.380 nan 0.000 0.426 39 T N 1.402 116.007 114.554 0.085 0.000 2.777 39 T HA -0.011 4.339 4.350 0.000 0.000 0.266 39 T C 1.990 176.784 174.700 0.157 0.000 1.040 39 T CA 0.678 62.849 62.100 0.118 0.000 1.141 39 T CB -0.198 68.723 68.868 0.088 0.000 0.868 39 T HN 0.149 nan 8.240 nan 0.000 0.444 40 L N 0.761 122.068 121.223 0.141 0.000 2.093 40 L HA -0.052 4.288 4.340 0.000 0.000 0.208 40 L C 3.061 180.035 176.870 0.172 0.000 1.085 40 L CA 1.120 56.079 54.840 0.197 0.000 0.755 40 L CB -0.721 41.455 42.059 0.195 0.000 0.904 40 L HN 0.251 nan 8.230 nan 0.000 0.435 41 A N -0.448 122.443 122.820 0.119 0.000 1.898 41 A HA -0.285 4.035 4.320 0.000 0.000 0.216 41 A C 2.118 179.762 177.584 0.100 0.000 1.181 41 A CA 1.855 53.941 52.037 0.083 0.000 0.620 41 A CB -0.793 18.248 19.000 0.069 0.000 0.819 41 A HN 0.479 nan 8.150 nan 0.000 0.442 42 H N -0.057 119.058 119.070 0.075 0.000 2.353 42 H HA -0.007 4.549 4.556 0.000 0.000 0.300 42 H C 1.724 177.129 175.328 0.130 0.000 1.090 42 H CA 1.985 58.111 56.048 0.130 0.000 1.327 42 H CB -0.254 29.588 29.762 0.134 0.000 1.383 42 H HN 0.360 nan 8.280 nan 0.000 0.508 43 L N -0.583 120.689 121.223 0.081 0.000 2.141 43 L HA -0.118 4.222 4.340 0.000 0.000 0.209 43 L C 2.319 179.147 176.870 -0.071 0.000 1.094 43 L CA 0.720 55.561 54.840 0.002 0.000 0.763 43 L CB -0.298 41.789 42.059 0.047 0.000 0.908 43 L HN 0.306 nan 8.230 nan 0.000 0.437 44 L N -0.018 121.167 121.223 -0.064 0.000 2.109 44 L HA -0.169 4.171 4.340 0.000 0.000 0.207 44 L C 2.462 179.247 176.870 -0.142 0.000 1.086 44 L CA 1.722 56.492 54.840 -0.115 0.000 0.760 44 L CB -0.501 41.514 42.059 -0.074 0.000 0.910 44 L HN 0.100 nan 8.230 nan 0.000 0.437 45 K N -1.347 118.927 120.400 -0.210 0.000 2.007 45 K HA -0.121 4.199 4.320 0.000 0.000 0.206 45 K C -0.329 175.937 176.600 -0.558 0.000 1.047 45 K CA 0.957 56.991 56.287 -0.421 0.000 0.937 45 K CB -0.061 32.086 32.500 -0.588 0.000 0.718 45 K HN 0.238 nan 8.250 nan 0.000 0.438 46 Y N 1.159 121.348 120.300 -0.185 0.000 2.369 46 Y HA 0.248 4.798 4.550 0.000 0.000 0.337 46 Y C -0.612 175.214 175.900 -0.124 0.000 0.961 46 Y CA -1.186 56.814 58.100 -0.167 0.000 1.186 46 Y CB 1.221 39.523 38.460 -0.264 0.000 1.139 46 Y HN -0.007 nan 8.280 nan 0.000 0.494 47 D N 1.460 121.896 120.400 0.060 0.000 2.308 47 D HA 0.186 4.826 4.640 0.000 0.000 0.242 47 D C 0.196 176.513 176.300 0.028 0.000 1.059 47 D CA -0.102 53.921 54.000 0.038 0.000 0.830 47 D CB 1.819 42.656 40.800 0.061 0.000 1.161 47 D HN 0.528 nan 8.370 nan 0.000 0.494 48 S N 1.823 117.527 115.700 0.008 0.000 2.474 48 S HA -0.066 4.404 4.470 0.000 0.000 0.235 48 S C 1.740 176.299 174.600 -0.067 0.000 0.997 48 S CA 0.353 58.547 58.200 -0.010 0.000 0.949 48 S CB 0.423 63.625 63.200 0.004 0.000 0.766 48 S HN 0.448 nan 8.310 nan 0.000 0.517 49 V N 0.143 119.971 119.914 -0.143 0.000 2.788 49 V HA 0.092 4.212 4.120 0.000 0.000 0.241 49 V C 1.141 176.963 176.094 -0.454 0.000 1.083 49 V CA 0.688 62.781 62.300 -0.345 0.000 1.103 49 V CB -0.252 31.251 31.823 -0.533 0.000 0.800 49 V HN 0.483 nan 8.190 nan 0.000 0.476 50 H N 0.330 119.400 119.070 0.000 0.000 2.505 50 H HA 0.483 5.039 4.556 0.000 0.000 0.286 50 H C 1.204 176.535 175.328 0.004 0.000 1.072 50 H CA 0.721 56.770 56.048 0.001 0.000 1.141 50 H CB 0.290 30.057 29.762 0.007 0.000 1.550 50 H HN 0.452 nan 8.280 nan 0.000 0.547 51 G N 1.825 110.664 108.800 0.066 0.000 2.804 51 G HA2 -0.292 3.668 3.960 0.000 0.000 0.230 51 G HA3 -0.292 3.668 3.960 0.000 0.000 0.230 51 G C -0.239 174.694 174.900 0.056 0.000 1.386 51 G CA -0.755 44.381 45.100 0.061 0.000 0.875 51 G HN 0.392 nan 8.290 nan 0.000 0.557 52 R N -0.816 119.713 120.500 0.048 0.000 2.570 52 R HA 0.251 4.591 4.340 0.000 0.000 0.277 52 R C 0.637 176.912 176.300 -0.041 0.000 1.039 52 R CA -0.543 55.543 56.100 -0.024 0.000 1.065 52 R CB 0.408 30.703 30.300 -0.008 0.000 0.964 52 R HN 0.573 nan 8.270 nan 0.000 0.428 53 L N 2.850 124.016 121.223 -0.094 0.000 2.418 53 L HA -0.003 4.337 4.340 0.000 0.000 0.274 53 L C 0.023 176.874 176.870 -0.033 0.000 1.135 53 L CA 0.343 55.156 54.840 -0.044 0.000 0.870 53 L CB 0.531 42.560 42.059 -0.050 0.000 1.154 53 L HN 0.477 nan 8.230 nan 0.000 0.462 54 D N 4.685 125.085 120.400 -0.001 0.000 2.662 54 D HA 0.496 5.136 4.640 0.000 0.000 0.228 54 D C -0.416 175.891 176.300 0.011 0.000 1.093 54 D CA 0.733 54.735 54.000 0.004 0.000 1.075 54 D CB -0.201 40.606 40.800 0.012 0.000 1.122 54 D HN 0.775 nan 8.370 nan 0.000 0.475 55 A N 1.654 124.476 122.820 0.004 0.000 2.566 55 A HA 0.457 4.777 4.320 0.000 0.000 0.290 55 A C -1.003 176.585 177.584 0.006 0.000 1.071 55 A CA -0.884 51.164 52.037 0.019 0.000 0.658 55 A CB 1.022 20.053 19.000 0.052 0.000 1.285 55 A HN 0.118 nan 8.150 nan 0.000 0.427 56 E N 0.688 120.899 120.200 0.019 0.000 2.194 56 E HA 0.485 4.835 4.350 0.000 0.000 0.284 56 E C -1.017 175.594 176.600 0.019 0.000 1.035 56 E CA -0.012 56.397 56.400 0.014 0.000 0.836 56 E CB 1.430 31.142 29.700 0.021 0.000 1.070 56 E HN 0.426 nan 8.360 nan 0.000 0.401 57 V N 2.661 122.574 119.914 -0.001 0.000 2.588 57 V HA 0.539 4.659 4.120 0.000 0.000 0.304 57 V C 0.075 176.176 176.094 0.010 0.000 1.042 57 V CA -0.581 61.720 62.300 0.001 0.000 0.877 57 V CB 1.747 33.548 31.823 -0.036 0.000 0.996 57 V HN 0.805 nan 8.190 nan 0.000 0.425 58 S N 3.316 119.028 115.700 0.021 0.000 2.727 58 S HA 0.871 5.341 4.470 0.000 0.000 0.278 58 S C -1.330 173.285 174.600 0.026 0.000 1.186 58 S CA -0.771 57.446 58.200 0.028 0.000 0.836 58 S CB 2.028 65.244 63.200 0.028 0.000 1.186 58 S HN 0.489 nan 8.310 nan 0.000 0.499 59 V N 1.202 121.132 119.914 0.027 0.000 2.823 59 V HA 0.662 4.782 4.120 0.000 0.000 0.312 59 V C -0.728 175.377 176.094 0.018 0.000 1.072 59 V CA -0.685 61.628 62.300 0.022 0.000 0.937 59 V CB 1.693 33.532 31.823 0.025 0.000 1.013 59 V HN 1.009 nan 8.190 nan 0.000 0.430 60 N N 2.147 120.855 118.700 0.014 0.000 2.653 60 N HA 0.489 5.229 4.740 0.000 0.000 0.261 60 N C 0.294 175.809 175.510 0.008 0.000 1.216 60 N CA 0.534 53.591 53.050 0.012 0.000 0.784 60 N CB 1.183 39.678 38.487 0.013 0.000 1.327 60 N HN 1.108 nan 8.380 nan 0.000 0.539 61 G N 3.009 111.814 108.800 0.007 0.000 2.523 61 G HA2 -0.348 3.612 3.960 0.000 0.000 0.271 61 G HA3 -0.348 3.612 3.960 0.000 0.000 0.271 61 G C 0.095 174.995 174.900 0.001 0.000 1.146 61 G CA 0.162 45.265 45.100 0.004 0.000 0.961 61 G HN 0.651 nan 8.290 nan 0.000 0.549 62 N N 2.033 120.731 118.700 -0.003 0.000 2.279 62 N HA 0.219 4.959 4.740 0.000 0.000 0.226 62 N C -0.172 175.329 175.510 -0.014 0.000 1.126 62 N CA -0.053 52.992 53.050 -0.009 0.000 0.846 62 N CB -0.025 38.454 38.487 -0.013 0.000 1.050 62 N HN 0.451 nan 8.380 nan 0.000 0.502 63 N N 0.469 119.164 118.700 -0.009 0.000 2.269 63 N HA 0.369 5.109 4.740 0.000 0.000 0.304 63 N C -1.022 174.482 175.510 -0.010 0.000 1.072 63 N CA -0.629 52.414 53.050 -0.011 0.000 0.802 63 N CB 2.194 40.682 38.487 0.002 0.000 1.348 63 N HN -0.101 nan 8.380 nan 0.000 0.484 64 L N 1.427 122.636 121.223 -0.023 0.000 2.399 64 L HA 0.488 4.828 4.340 0.000 0.000 0.266 64 L C -0.380 176.498 176.870 0.014 0.000 1.114 64 L CA -0.721 54.107 54.840 -0.021 0.000 0.804 64 L CB 1.150 43.163 42.059 -0.077 0.000 1.146 64 L HN 0.217 nan 8.230 nan 0.000 0.451 65 V N 3.251 123.180 119.914 0.025 0.000 2.419 65 V HA 0.302 4.422 4.120 0.000 0.000 0.287 65 V C -0.330 175.798 176.094 0.057 0.000 1.017 65 V CA -0.507 61.818 62.300 0.043 0.000 0.844 65 V CB 1.807 33.649 31.823 0.032 0.000 1.011 65 V HN 0.403 nan 8.190 nan 0.000 0.429 66 V N 5.002 124.974 119.914 0.096 0.000 2.378 66 V HA 0.471 4.591 4.120 0.000 0.000 0.288 66 V C 0.470 176.619 176.094 0.091 0.000 1.016 66 V CA -0.785 61.586 62.300 0.119 0.000 0.840 66 V CB 1.461 33.430 31.823 0.245 0.000 0.994 66 V HN 0.969 nan 8.190 nan 0.000 0.431 67 N N 4.382 123.120 118.700 0.063 0.000 2.716 67 N HA -0.240 4.500 4.740 0.000 0.000 0.250 67 N C 1.261 176.793 175.510 0.037 0.000 1.033 67 N CA 1.484 54.559 53.050 0.043 0.000 0.727 67 N CB -1.041 37.470 38.487 0.040 0.000 0.950 67 N HN 1.472 nan 8.380 nan 0.000 0.541 68 G N -1.636 107.186 108.800 0.037 0.000 2.347 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 68 G C 0.107 175.028 174.900 0.035 0.000 1.037 68 G CA 0.773 45.891 45.100 0.031 0.000 0.622 68 G HN 0.380 nan 8.290 nan 0.000 0.521 69 K N 1.921 122.348 120.400 0.045 0.000 2.298 69 K HA 0.391 4.711 4.320 0.000 0.000 0.280 69 K C 0.320 176.958 176.600 0.062 0.000 1.032 69 K CA 0.010 56.326 56.287 0.049 0.000 0.958 69 K CB 0.915 33.447 32.500 0.052 0.000 0.978 69 K HN 0.581 nan 8.250 nan 0.000 0.472 70 E N 2.612 122.843 120.200 0.051 0.000 2.175 70 E HA 0.290 4.640 4.350 0.000 0.000 0.278 70 E C -0.461 176.173 176.600 0.057 0.000 0.969 70 E CA -0.829 55.600 56.400 0.048 0.000 0.796 70 E CB 1.181 30.900 29.700 0.031 0.000 1.104 70 E HN 0.253 nan 8.360 nan 0.000 0.395 71 I N 3.559 124.164 120.570 0.057 0.000 2.362 71 I HA 0.235 4.405 4.170 0.000 0.000 0.289 71 I C 0.149 176.270 176.117 0.008 0.000 0.994 71 I CA -0.380 60.955 61.300 0.057 0.000 1.158 71 I CB 1.147 39.202 38.000 0.093 0.000 1.315 71 I HN 0.409 nan 8.210 nan 0.000 0.451 72 I N 6.059 126.639 120.570 0.018 0.000 2.648 72 I HA 0.116 4.286 4.170 0.000 0.000 0.284 72 I C -0.253 175.844 176.117 -0.032 0.000 1.153 72 I CA -0.118 61.182 61.300 0.000 0.000 1.426 72 I CB 0.519 38.530 38.000 0.019 0.000 1.381 72 I HN 0.183 nan 8.210 nan 0.000 0.571 73 V N 7.351 127.238 119.914 -0.046 0.000 2.384 73 V HA 0.350 4.470 4.120 0.000 0.000 0.287 73 V C 0.030 176.095 176.094 -0.049 0.000 1.020 73 V CA -0.704 61.556 62.300 -0.066 0.000 0.850 73 V CB 1.490 33.273 31.823 -0.066 0.000 0.987 73 V HN 0.672 nan 8.190 nan 0.000 0.436 74 K N 2.774 123.143 120.400 -0.051 0.000 2.295 74 K HA 0.881 5.201 4.320 0.000 0.000 0.239 74 K C -0.297 176.287 176.600 -0.026 0.000 0.991 74 K CA -0.693 55.559 56.287 -0.060 0.000 0.845 74 K CB 2.316 34.744 32.500 -0.121 0.000 1.197 74 K HN 0.674 nan 8.250 nan 0.000 0.441 75 A N 2.095 124.900 122.820 -0.025 0.000 3.365 75 A HA 0.170 4.490 4.320 0.000 0.000 0.258 75 A C -1.001 176.584 177.584 0.002 0.000 0.964 75 A CA -0.533 51.507 52.037 0.005 0.000 0.988 75 A CB 0.299 19.304 19.000 0.008 0.000 1.193 75 A HN 0.498 nan 8.150 nan 0.000 0.508 76 E N 0.686 120.881 120.200 -0.008 0.000 2.081 76 E HA 0.194 4.544 4.350 0.000 0.000 0.276 76 E C 0.740 177.365 176.600 0.040 0.000 0.950 76 E CA -0.475 55.917 56.400 -0.014 0.000 0.776 76 E CB 1.635 31.290 29.700 -0.076 0.000 1.094 76 E HN 0.601 nan 8.360 nan 0.000 0.402 77 R N 1.950 122.483 120.500 0.055 0.000 2.120 77 R HA -0.116 4.224 4.340 0.000 0.000 0.234 77 R C 0.194 176.577 176.300 0.138 0.000 1.123 77 R CA 0.968 57.135 56.100 0.112 0.000 0.975 77 R CB 0.350 30.701 30.300 0.086 0.000 0.866 77 R HN 0.271 nan 8.270 nan 0.000 0.446 78 D N 0.236 120.658 120.400 0.035 0.000 2.373 78 D HA 0.107 4.747 4.640 0.000 0.000 0.227 78 D C -1.675 174.545 176.300 -0.134 0.000 1.091 78 D CA -2.651 51.320 54.000 -0.049 0.000 0.840 78 D CB 1.806 42.574 40.800 -0.054 0.000 1.060 78 D HN 0.001 nan 8.370 nan 0.000 0.502 79 P HA -0.174 nan 4.420 nan 0.000 0.221 79 P C 0.973 178.119 177.300 -0.258 0.000 1.145 79 P CA 0.777 63.699 63.100 -0.296 0.000 0.795 79 P CB 0.433 31.713 31.700 -0.699 0.000 0.775 80 E N -0.204 119.854 120.200 -0.236 0.000 2.409 80 E HA -0.089 4.261 4.350 0.000 0.000 0.198 80 E C 1.073 177.592 176.600 -0.135 0.000 1.024 80 E CA 0.386 56.692 56.400 -0.158 0.000 0.861 80 E CB -0.227 29.396 29.700 -0.130 0.000 0.788 80 E HN 0.172 nan 8.360 nan 0.000 0.521 81 N N 0.043 118.651 118.700 -0.154 0.000 2.230 81 N HA 0.051 4.791 4.740 0.000 0.000 0.202 81 N C 1.061 176.436 175.510 -0.226 0.000 1.119 81 N CA 0.074 53.035 53.050 -0.148 0.000 0.851 81 N CB 0.453 38.873 38.487 -0.111 0.000 0.990 81 N HN 0.249 nan 8.380 nan 0.000 0.497 82 L N 0.680 121.693 121.223 -0.350 0.000 2.376 82 L HA 0.082 4.422 4.340 0.000 0.000 0.219 82 L C 0.955 177.444 176.870 -0.634 0.000 1.133 82 L CA 0.177 54.621 54.840 -0.659 0.000 0.816 82 L CB -0.434 40.913 42.059 -1.186 0.000 0.933 82 L HN 0.054 nan 8.230 nan 0.000 0.449 83 A N -0.682 121.927 122.820 -0.352 0.000 2.511 83 A HA -0.242 4.078 4.320 0.000 0.000 0.297 83 A C 0.902 178.433 177.584 -0.089 0.000 1.476 83 A CA 0.966 52.904 52.037 -0.165 0.000 0.757 83 A CB -2.272 16.654 19.000 -0.123 0.000 1.072 83 A HN 0.659 nan 8.150 nan 0.000 0.413 84 W N -0.614 120.705 121.300 0.032 0.000 2.338 84 W HA -0.031 4.629 4.660 -0.000 0.000 0.304 84 W C 2.293 178.823 176.519 0.019 0.000 1.212 84 W CA 1.116 58.480 57.345 0.032 0.000 1.264 84 W CB -0.443 29.045 29.460 0.048 0.000 1.142 84 W HN 0.698 nan 8.180 nan 0.000 0.512 85 G N 0.629 109.576 108.800 0.245 0.000 2.469 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 85 G C 1.198 176.155 174.900 0.095 0.000 1.150 85 G CA 1.282 46.467 45.100 0.140 0.000 0.763 85 G HN 0.338 nan 8.290 nan 0.000 0.561 86 E N 0.221 120.463 120.200 0.071 0.000 2.160 86 E HA -0.110 4.240 4.350 0.000 0.000 0.195 86 E C 2.204 178.836 176.600 0.053 0.000 0.991 86 E CA 1.046 57.472 56.400 0.043 0.000 0.810 86 E CB -0.193 29.516 29.700 0.016 0.000 0.742 86 E HN 0.794 nan 8.360 nan 0.000 0.466 87 I N -3.628 116.992 120.570 0.083 0.000 3.904 87 I HA 0.396 4.566 4.170 0.000 0.000 0.333 87 I C 0.943 177.116 176.117 0.093 0.000 1.361 87 I CA 0.127 61.478 61.300 0.085 0.000 1.116 87 I CB 0.189 38.250 38.000 0.101 0.000 1.028 87 I HN 0.022 nan 8.210 nan 0.000 0.398 88 G N 1.912 110.766 108.800 0.090 0.000 2.198 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 88 G C 0.096 175.037 174.900 0.067 0.000 1.025 88 G CA 0.256 45.397 45.100 0.069 0.000 0.769 88 G HN 0.334 nan 8.290 nan 0.000 0.507 89 V N 0.875 120.855 119.914 0.111 0.000 2.427 89 V HA 0.213 4.333 4.120 0.000 0.000 0.268 89 V C 1.105 177.186 176.094 -0.022 0.000 1.046 89 V CA 0.271 62.598 62.300 0.045 0.000 0.970 89 V CB 1.322 33.200 31.823 0.093 0.000 1.001 89 V HN 0.334 nan 8.190 nan 0.000 0.476 90 D N 3.869 124.235 120.400 -0.057 0.000 2.201 90 D HA 0.185 4.825 4.640 0.000 0.000 0.209 90 D C 0.535 176.770 176.300 -0.108 0.000 0.961 90 D CA 1.109 55.076 54.000 -0.056 0.000 0.861 90 D CB 0.598 41.379 40.800 -0.032 0.000 0.997 90 D HN 0.420 nan 8.370 nan 0.000 0.486 91 I N 1.478 121.954 120.570 -0.156 0.000 2.378 91 I HA 0.210 4.381 4.170 0.000 0.000 0.291 91 I C -0.617 175.302 176.117 -0.331 0.000 0.992 91 I CA -0.692 60.494 61.300 -0.190 0.000 1.154 91 I CB 2.660 40.580 38.000 -0.134 0.000 1.315 91 I HN -0.374 nan 8.210 nan 0.000 0.448 92 V N 7.118 126.782 119.914 -0.415 0.000 2.417 92 V HA 0.297 4.417 4.120 0.000 0.000 0.291 92 V C 0.032 175.902 176.094 -0.374 0.000 1.024 92 V CA -0.731 61.197 62.300 -0.621 0.000 0.861 92 V CB 2.138 33.343 31.823 -1.030 0.000 0.985 92 V HN 0.382 nan 8.190 nan 0.000 0.436 93 V N 4.235 123.987 119.914 -0.271 0.000 2.368 93 V HA 0.259 4.379 4.120 0.000 0.000 0.266 93 V C 0.272 176.328 176.094 -0.063 0.000 1.045 93 V CA -0.383 61.852 62.300 -0.108 0.000 0.899 93 V CB 1.306 33.113 31.823 -0.026 0.000 1.006 93 V HN 0.926 nan 8.190 nan 0.000 0.470 94 E N 4.451 124.643 120.200 -0.013 0.000 1.963 94 E HA 0.241 4.591 4.350 0.000 0.000 0.274 94 E C 0.393 177.098 176.600 0.176 0.000 1.061 94 E CA -0.158 56.315 56.400 0.121 0.000 0.847 94 E CB 0.519 30.347 29.700 0.214 0.000 1.083 94 E HN 0.641 nan 8.360 nan 0.000 0.402 95 S N 1.587 117.399 115.700 0.188 0.000 2.740 95 S HA 0.081 4.551 4.470 0.000 0.000 0.244 95 S C 0.831 175.517 174.600 0.144 0.000 1.101 95 S CA -0.038 58.261 58.200 0.164 0.000 1.123 95 S CB -0.071 63.227 63.200 0.164 0.000 1.012 95 S HN 0.428 nan 8.310 nan 0.000 0.491 96 T N -2.746 111.889 114.554 0.136 0.000 3.044 96 T HA 0.454 4.804 4.350 0.000 0.000 0.255 96 T C 1.789 176.465 174.700 -0.040 0.000 1.073 96 T CA 0.902 63.034 62.100 0.053 0.000 1.125 96 T CB -0.380 68.490 68.868 0.003 0.000 0.908 96 T HN 1.386 nan 8.240 nan 0.000 0.480 97 G N 1.671 110.451 108.800 -0.035 0.000 2.176 97 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 97 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 97 G C 1.146 175.960 174.900 -0.142 0.000 0.979 97 G CA 0.228 45.295 45.100 -0.055 0.000 0.641 97 G HN 0.478 nan 8.290 nan 0.000 0.530 98 R N -0.685 119.610 120.500 -0.342 0.000 2.308 98 R HA 0.319 4.659 4.340 0.000 0.000 0.202 98 R C 0.351 176.338 176.300 -0.521 0.000 0.898 98 R CA 0.346 56.123 56.100 -0.539 0.000 1.046 98 R CB 0.019 29.801 30.300 -0.863 0.000 1.026 98 R HN 0.429 nan 8.270 nan 0.000 0.512 99 F N 0.857 120.857 119.950 0.083 0.000 2.739 99 F HA 0.214 4.741 4.527 0.000 0.000 0.345 99 F C 1.307 177.162 175.800 0.092 0.000 1.373 99 F CA -0.723 57.329 58.000 0.086 0.000 1.160 99 F CB 0.304 39.372 39.000 0.113 0.000 1.137 99 F HN -0.159 nan 8.300 nan 0.000 0.524 100 T N -3.265 111.397 114.554 0.180 0.000 3.088 100 T HA 0.068 4.418 4.350 0.000 0.000 0.259 100 T C 0.778 175.554 174.700 0.126 0.000 1.122 100 T CA 0.182 62.364 62.100 0.137 0.000 1.095 100 T CB -0.103 68.814 68.868 0.081 0.000 0.930 100 T HN 0.131 nan 8.240 nan 0.000 0.508 101 K N 1.369 121.852 120.400 0.137 0.000 2.249 101 K HA 0.329 4.649 4.320 0.000 0.000 0.280 101 K C 1.326 177.993 176.600 0.112 0.000 1.033 101 K CA -0.589 55.763 56.287 0.108 0.000 0.946 101 K CB 1.207 33.767 32.500 0.100 0.000 1.005 101 K HN 0.039 nan 8.250 nan 0.000 0.469 102 R N 2.740 123.293 120.500 0.088 0.000 2.091 102 R HA -0.228 4.112 4.340 0.000 0.000 0.238 102 R C 1.682 178.027 176.300 0.075 0.000 1.136 102 R CA 2.325 58.477 56.100 0.087 0.000 0.959 102 R CB 0.016 30.360 30.300 0.074 0.000 0.856 102 R HN 0.819 nan 8.270 nan 0.000 0.437 103 E N -0.345 119.891 120.200 0.060 0.000 2.209 103 E HA -0.220 4.130 4.350 0.000 0.000 0.196 103 E C 0.939 177.550 176.600 0.018 0.000 0.993 103 E CA 1.561 57.984 56.400 0.039 0.000 0.819 103 E CB -0.119 29.603 29.700 0.036 0.000 0.745 103 E HN 0.389 nan 8.360 nan 0.000 0.477 104 D N 1.012 121.438 120.400 0.043 0.000 2.197 104 D HA 0.055 4.695 4.640 0.000 0.000 0.212 104 D C 2.065 178.315 176.300 -0.084 0.000 0.963 104 D CA 1.481 55.473 54.000 -0.013 0.000 0.864 104 D CB -0.297 40.606 40.800 0.171 0.000 1.009 104 D HN 0.295 nan 8.370 nan 0.000 0.479 105 A N 1.152 124.019 122.820 0.077 0.000 2.019 105 A HA -0.026 4.294 4.320 0.000 0.000 0.219 105 A C 2.199 179.858 177.584 0.126 0.000 1.164 105 A CA 1.807 53.943 52.037 0.165 0.000 0.644 105 A CB -0.532 18.605 19.000 0.227 0.000 0.805 105 A HN 0.211 nan 8.150 nan 0.000 0.449 106 A N -0.275 122.584 122.820 0.065 0.000 2.172 106 A HA -0.093 4.227 4.320 0.000 0.000 0.216 106 A C 1.950 179.542 177.584 0.015 0.000 1.154 106 A CA 1.502 53.576 52.037 0.063 0.000 0.701 106 A CB -0.382 18.648 19.000 0.051 0.000 0.789 106 A HN 0.569 nan 8.150 nan 0.000 0.465 107 K N -0.849 119.494 120.400 -0.095 0.000 2.147 107 K HA -0.142 4.178 4.320 0.000 0.000 0.205 107 K C 1.702 178.258 176.600 -0.073 0.000 1.049 107 K CA 1.281 57.476 56.287 -0.153 0.000 0.936 107 K CB -0.276 32.032 32.500 -0.321 0.000 0.722 107 K HN 0.613 nan 8.250 nan 0.000 0.446 108 H N 0.801 119.937 119.070 0.110 0.000 2.387 108 H HA -0.082 4.474 4.556 0.000 0.000 0.299 108 H C 2.173 177.634 175.328 0.222 0.000 1.090 108 H CA 1.134 57.348 56.048 0.276 0.000 1.332 108 H CB -0.161 29.712 29.762 0.185 0.000 1.386 108 H HN 0.148 nan 8.280 nan 0.000 0.516 109 L N 0.551 121.907 121.223 0.222 0.000 2.056 109 L HA -0.144 4.196 4.340 0.000 0.000 0.207 109 L C 2.329 179.259 176.870 0.101 0.000 1.078 109 L CA 1.175 56.093 54.840 0.130 0.000 0.749 109 L CB -0.414 41.690 42.059 0.076 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 E N 0.378 120.622 120.200 0.073 0.000 2.265 110 E HA -0.169 4.181 4.350 0.000 0.000 0.196 110 E C 1.918 178.552 176.600 0.055 0.000 0.996 110 E CA 0.978 57.401 56.400 0.039 0.000 0.832 110 E CB -0.101 29.602 29.700 0.005 0.000 0.756 110 E HN 0.481 nan 8.360 nan 0.000 0.491 111 A N 0.012 122.900 122.820 0.113 0.000 2.251 111 A HA 0.329 4.649 4.320 0.000 0.000 0.209 111 A C 1.581 179.271 177.584 0.175 0.000 1.187 111 A CA 0.698 52.804 52.037 0.115 0.000 0.823 111 A CB -0.014 19.051 19.000 0.108 0.000 0.846 111 A HN 0.318 nan 8.150 nan 0.000 0.486 112 G N -2.346 106.557 108.800 0.172 0.000 2.184 112 G HA2 0.169 4.129 3.960 0.000 0.000 0.206 112 G HA3 0.169 4.129 3.960 0.000 0.000 0.206 112 G C 0.368 175.368 174.900 0.167 0.000 0.995 112 G CA 0.043 45.235 45.100 0.153 0.000 0.651 112 G HN 1.449 nan 8.290 nan 0.000 0.511 113 A N 0.090 123.027 122.820 0.195 0.000 2.322 113 A HA 0.761 5.081 4.320 0.000 0.000 0.269 113 A C 1.329 178.935 177.584 0.037 0.000 1.094 113 A CA 0.422 52.500 52.037 0.068 0.000 0.807 113 A CB 0.648 19.607 19.000 -0.069 0.000 1.047 113 A HN 0.087 nan 8.150 nan 0.000 0.487 114 K N 0.473 120.876 120.400 0.005 0.000 2.099 114 K HA 0.119 4.439 4.320 0.000 0.000 0.203 114 K C 0.018 176.653 176.600 0.059 0.000 1.047 114 K CA 1.062 57.363 56.287 0.023 0.000 0.963 114 K CB -0.038 32.477 32.500 0.026 0.000 0.759 114 K HN 0.559 nan 8.250 nan 0.000 0.451 115 K N 0.903 121.323 120.400 0.035 0.000 2.385 115 K HA 0.464 4.784 4.320 0.000 0.000 0.248 115 K C -0.811 175.786 176.600 -0.006 0.000 0.955 115 K CA -0.819 55.510 56.287 0.071 0.000 0.816 115 K CB 2.750 35.298 32.500 0.080 0.000 1.250 115 K HN -0.258 nan 8.250 nan 0.000 0.434 116 V N 2.926 122.862 119.914 0.037 0.000 2.577 116 V HA 0.462 4.582 4.120 0.000 0.000 0.303 116 V C -0.357 175.748 176.094 0.019 0.000 1.042 116 V CA -0.791 61.504 62.300 -0.008 0.000 0.872 116 V CB 1.822 33.687 31.823 0.071 0.000 0.998 116 V HN 0.598 nan 8.190 nan 0.000 0.423 117 I N 5.768 126.324 120.570 -0.022 0.000 2.330 117 I HA 0.425 4.595 4.170 0.000 0.000 0.286 117 I C -0.263 175.880 176.117 0.043 0.000 1.025 117 I CA -0.300 61.002 61.300 0.003 0.000 1.197 117 I CB 1.293 39.271 38.000 -0.035 0.000 1.358 117 I HN 0.451 nan 8.210 nan 0.000 0.467 118 I N 5.525 126.145 120.570 0.083 0.000 2.396 118 I HA 0.020 4.190 4.170 0.000 0.000 0.289 118 I C 1.232 177.441 176.117 0.152 0.000 1.056 118 I CA 0.008 61.382 61.300 0.124 0.000 1.365 118 I CB 1.153 39.231 38.000 0.129 0.000 1.407 118 I HN 0.629 nan 8.210 nan 0.000 0.509 119 S N 5.260 121.073 115.700 0.189 0.000 3.033 119 S HA 0.545 5.015 4.470 0.000 0.000 0.258 119 S C 0.161 174.909 174.600 0.246 0.000 1.207 119 S CA -0.174 58.219 58.200 0.321 0.000 1.248 119 S CB -0.415 62.982 63.200 0.328 0.000 0.932 119 S HN 0.788 nan 8.310 nan 0.000 0.472 120 A N 0.439 123.371 122.820 0.187 0.000 2.490 120 A HA 0.717 5.037 4.320 0.000 0.000 0.292 120 A C -3.296 174.338 177.584 0.082 0.000 1.047 120 A CA -1.441 50.646 52.037 0.082 0.000 0.632 120 A CB -0.140 18.878 19.000 0.031 0.000 1.323 120 A HN 0.306 nan 8.150 nan 0.000 0.448 121 P HA 0.340 nan 4.420 nan 0.000 0.271 121 P C -0.880 176.447 177.300 0.046 0.000 1.238 121 P CA 0.059 63.183 63.100 0.040 0.000 0.794 121 P CB 0.401 32.113 31.700 0.020 0.000 0.959 122 K N 1.749 122.178 120.400 0.049 0.000 2.581 122 K HA 0.227 4.547 4.320 0.000 0.000 0.249 122 K C -0.737 175.889 176.600 0.043 0.000 0.966 122 K CA -0.438 55.873 56.287 0.040 0.000 0.811 122 K CB 0.415 32.941 32.500 0.042 0.000 1.223 122 K HN 0.406 nan 8.250 nan 0.000 0.438 123 N N 1.823 120.542 118.700 0.033 0.000 2.776 123 N HA -0.161 4.579 4.740 0.000 0.000 0.250 123 N C -0.385 175.148 175.510 0.037 0.000 1.112 123 N CA 1.432 54.502 53.050 0.033 0.000 0.733 123 N CB -0.715 37.795 38.487 0.039 0.000 1.097 123 N HN 0.872 nan 8.380 nan 0.000 0.558 124 E N 0.892 121.110 120.200 0.031 0.000 2.408 124 E HA 0.062 4.412 4.350 0.000 0.000 0.259 124 E C 0.304 176.905 176.600 0.002 0.000 1.110 124 E CA 0.066 56.483 56.400 0.029 0.000 0.929 124 E CB 0.749 30.463 29.700 0.023 0.000 0.971 124 E HN -0.013 nan 8.360 nan 0.000 0.438 125 D N 0.768 121.165 120.400 -0.005 0.000 2.269 125 D HA 0.151 4.791 4.640 0.000 0.000 0.208 125 D C 0.685 176.849 176.300 -0.227 0.000 0.963 125 D CA 0.806 54.782 54.000 -0.041 0.000 0.864 125 D CB 0.264 41.079 40.800 0.025 0.000 0.936 125 D HN 0.448 nan 8.370 nan 0.000 0.505 126 I N -1.252 119.179 120.570 -0.232 0.000 2.739 126 I HA 0.018 4.188 4.170 0.000 0.000 0.295 126 I C -1.660 174.379 176.117 -0.130 0.000 1.677 126 I CA -0.243 60.887 61.300 -0.283 0.000 0.976 126 I CB 2.018 39.610 38.000 -0.680 0.000 1.430 126 I HN -0.359 nan 8.210 nan 0.000 0.525 127 T N 6.603 121.106 114.554 -0.085 0.000 2.779 127 T HA 0.639 4.989 4.350 0.000 0.000 0.280 127 T C -0.625 174.056 174.700 -0.031 0.000 0.987 127 T CA -0.372 61.707 62.100 -0.035 0.000 0.966 127 T CB 1.132 69.988 68.868 -0.019 0.000 0.933 127 T HN 0.218 nan 8.240 nan 0.000 0.442 128 I N 3.183 123.740 120.570 -0.022 0.000 2.569 128 I HA 0.521 4.691 4.170 0.000 0.000 0.296 128 I C -0.491 175.597 176.117 -0.048 0.000 1.028 128 I CA -1.047 60.231 61.300 -0.035 0.000 1.082 128 I CB 2.030 40.006 38.000 -0.041 0.000 1.264 128 I HN 0.305 nan 8.210 nan 0.000 0.429 129 V N 5.926 125.801 119.914 -0.064 0.000 2.380 129 V HA 0.314 4.434 4.120 0.000 0.000 0.286 129 V C 0.252 176.285 176.094 -0.102 0.000 1.015 129 V CA -0.736 61.524 62.300 -0.067 0.000 0.834 129 V CB 1.670 33.463 31.823 -0.050 0.000 1.009 129 V HN 0.577 nan 8.190 nan 0.000 0.428 130 M N 3.406 122.929 119.600 -0.128 0.000 2.284 130 M HA 0.225 4.705 4.480 0.000 0.000 0.351 130 M C 1.429 177.659 176.300 -0.116 0.000 1.443 130 M CA 1.412 56.613 55.300 -0.165 0.000 1.031 130 M CB -0.540 31.964 32.600 -0.160 0.000 1.893 130 M HN 1.049 nan 8.290 nan 0.000 0.456 131 G N 2.648 111.371 108.800 -0.128 0.000 2.194 131 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 131 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 131 G C 0.462 175.324 174.900 -0.063 0.000 0.987 131 G CA 0.182 45.235 45.100 -0.078 0.000 0.635 131 G HN 0.546 nan 8.290 nan 0.000 0.520 132 V N 0.421 120.291 119.914 -0.074 0.000 3.058 132 V HA 0.261 4.381 4.120 0.000 0.000 0.233 132 V C 1.270 177.334 176.094 -0.050 0.000 1.255 132 V CA 1.553 63.819 62.300 -0.055 0.000 1.267 132 V CB 0.554 32.343 31.823 -0.056 0.000 1.049 132 V HN 0.711 nan 8.190 nan 0.000 0.486 133 N N 0.295 118.958 118.700 -0.062 0.000 2.381 133 N HA -0.030 4.710 4.740 0.000 0.000 0.257 133 N C 1.268 176.758 175.510 -0.034 0.000 1.409 133 N CA 0.086 53.115 53.050 -0.035 0.000 0.836 133 N CB -0.024 38.451 38.487 -0.020 0.000 1.384 133 N HN 0.462 nan 8.380 nan 0.000 0.490 134 Q N 1.179 120.906 119.800 -0.122 0.000 2.364 134 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 134 Q C 0.091 176.123 176.000 0.054 0.000 0.970 134 Q CA 1.802 57.489 55.803 -0.193 0.000 0.888 134 Q CB -0.595 27.699 28.738 -0.741 0.000 0.951 134 Q HN 0.469 nan 8.270 nan 0.000 0.469 135 D N 0.554 120.996 120.400 0.071 0.000 2.378 135 D HA -0.118 4.522 4.640 0.000 0.000 0.222 135 D C 1.120 177.522 176.300 0.169 0.000 0.980 135 D CA 0.623 54.723 54.000 0.167 0.000 0.907 135 D CB 0.075 40.932 40.800 0.095 0.000 0.899 135 D HN 0.045 nan 8.370 nan 0.000 0.527 136 K N -0.502 119.994 120.400 0.160 0.000 2.426 136 K HA 0.045 4.365 4.320 0.000 0.000 0.193 136 K C 0.470 177.234 176.600 0.273 0.000 1.028 136 K CA -0.226 56.159 56.287 0.163 0.000 1.047 136 K CB -0.445 32.123 32.500 0.113 0.000 0.821 136 K HN 0.407 nan 8.250 nan 0.000 0.513 137 Y N 3.109 123.542 120.300 0.222 0.000 2.183 137 Y HA -0.033 4.517 4.550 0.000 0.000 0.380 137 Y C -1.191 174.803 175.900 0.158 0.000 1.308 137 Y CA -0.051 58.244 58.100 0.325 0.000 1.813 137 Y CB 0.407 39.056 38.460 0.316 0.000 1.584 137 Y HN -0.085 nan 8.280 nan 0.000 0.665 138 P HA 0.149 nan 4.420 nan 0.000 0.411 138 P C 0.283 177.431 177.300 -0.253 0.000 1.133 138 P CA 0.306 63.146 63.100 -0.434 0.000 1.549 138 P CB 1.052 32.690 31.700 -0.104 0.000 1.380 139 K N 0.762 120.993 120.400 -0.282 0.000 2.116 139 K HA 0.197 4.517 4.320 0.000 0.000 0.203 139 K C 1.878 178.364 176.600 -0.190 0.000 1.052 139 K CA 1.495 57.693 56.287 -0.147 0.000 0.952 139 K CB -0.429 31.991 32.500 -0.134 0.000 0.729 139 K HN 0.081 nan 8.250 nan 0.000 0.446 140 A N 0.463 123.022 122.820 -0.435 0.000 2.229 140 A HA 0.077 4.397 4.320 0.000 0.000 0.211 140 A C 0.058 177.326 177.584 -0.526 0.000 1.193 140 A CA -0.056 51.733 52.037 -0.412 0.000 0.879 140 A CB -0.136 18.670 19.000 -0.323 0.000 0.911 140 A HN 0.290 nan 8.150 nan 0.000 0.492 141 H N -0.370 118.324 119.070 -0.627 0.000 2.597 141 H HA 0.434 4.990 4.556 0.000 0.000 0.303 141 H C 0.141 175.204 175.328 -0.442 0.000 1.057 141 H CA -0.704 55.076 56.048 -0.447 0.000 1.261 141 H CB 0.755 30.383 29.762 -0.224 0.000 1.397 141 H HN 0.369 nan 8.280 nan 0.000 0.461 142 H N 1.737 120.929 119.070 0.202 0.000 2.800 142 H HA 0.138 4.694 4.556 0.000 0.000 0.257 142 H C 0.078 175.487 175.328 0.135 0.000 0.967 142 H CA 0.244 56.384 56.048 0.154 0.000 1.192 142 H CB 1.081 30.903 29.762 0.100 0.000 1.441 142 H HN 0.261 nan 8.280 nan 0.000 0.461 143 V N 3.340 123.374 119.914 0.200 0.000 2.293 143 V HA 0.243 4.363 4.120 0.000 0.000 0.275 143 V C -0.542 175.611 176.094 0.098 0.000 1.021 143 V CA -0.437 61.949 62.300 0.143 0.000 0.815 143 V CB 0.964 32.867 31.823 0.133 0.000 1.025 143 V HN 0.035 nan 8.190 nan 0.000 0.448 144 I N 3.474 124.099 120.570 0.092 0.000 2.493 144 I HA 0.499 4.669 4.170 0.000 0.000 0.298 144 I C 0.381 176.526 176.117 0.047 0.000 0.998 144 I CA 0.032 61.367 61.300 0.058 0.000 1.137 144 I CB 2.087 40.132 38.000 0.076 0.000 1.310 144 I HN 0.511 nan 8.210 nan 0.000 0.445 145 S N 3.918 119.638 115.700 0.033 0.000 2.489 145 S HA 0.310 4.780 4.470 0.000 0.000 0.291 145 S C 0.509 175.137 174.600 0.046 0.000 1.151 145 S CA -0.553 57.679 58.200 0.053 0.000 1.082 145 S CB 0.463 63.693 63.200 0.050 0.000 1.019 145 S HN 0.751 nan 8.310 nan 0.000 0.492 146 N N 3.064 121.813 118.700 0.081 0.000 2.270 146 N HA 0.249 4.989 4.740 0.000 0.000 0.198 146 N C 0.618 176.229 175.510 0.168 0.000 1.117 146 N CA 0.478 53.560 53.050 0.053 0.000 0.845 146 N CB -0.126 38.331 38.487 -0.050 0.000 0.980 146 N HN 0.906 nan 8.380 nan 0.000 0.486 147 A N 0.366 123.285 122.820 0.165 0.000 6.225 147 A HA -0.224 4.096 4.320 0.000 0.000 0.246 147 A C 0.157 177.872 177.584 0.218 0.000 2.218 147 A CA 0.596 52.723 52.037 0.149 0.000 0.703 147 A CB -1.867 17.192 19.000 0.097 0.000 0.991 147 A HN 0.568 nan 8.150 nan 0.000 0.360 148 S N -0.901 114.866 115.700 0.112 0.000 2.718 148 S HA 0.796 5.266 4.470 0.000 0.000 0.300 148 S C 1.235 175.861 174.600 0.043 0.000 1.117 148 S CA 0.461 58.645 58.200 -0.026 0.000 1.002 148 S CB 1.633 64.816 63.200 -0.029 0.000 1.092 148 S HN 2.380 nan 8.310 nan 0.000 0.542 149 A N 1.151 123.926 122.820 -0.076 0.000 1.933 149 A HA 0.017 4.337 4.320 0.000 0.000 0.218 149 A C 2.103 179.707 177.584 0.033 0.000 1.175 149 A CA 2.080 54.220 52.037 0.172 0.000 0.628 149 A CB -1.849 17.317 19.000 0.275 0.000 0.814 149 A HN 0.884 nan 8.150 nan 0.000 0.444 150 T N -0.285 114.296 114.554 0.045 0.000 2.708 150 T HA -0.120 4.230 4.350 0.000 0.000 0.266 150 T C 1.983 176.568 174.700 -0.191 0.000 1.037 150 T CA 1.936 63.946 62.100 -0.150 0.000 1.146 150 T CB -0.591 68.326 68.868 0.081 0.000 0.865 150 T HN 0.522 nan 8.240 nan 0.000 0.435 151 T N 2.035 116.543 114.554 -0.076 0.000 2.788 151 T HA -0.071 4.279 4.350 0.000 0.000 0.268 151 T C 1.925 176.575 174.700 -0.083 0.000 1.044 151 T CA 1.155 63.210 62.100 -0.075 0.000 1.139 151 T CB -0.428 68.424 68.868 -0.027 0.000 0.867 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 N N -0.098 118.581 118.700 -0.035 0.000 2.396 152 N HA -0.022 4.718 4.740 0.000 0.000 0.180 152 N C 1.893 177.359 175.510 -0.072 0.000 1.028 152 N CA 0.532 53.574 53.050 -0.013 0.000 0.893 152 N CB -0.212 38.333 38.487 0.096 0.000 0.967 152 N HN 0.403 nan 8.380 nan 0.000 0.440 153 C N -0.660 118.515 119.300 -0.208 0.000 2.505 153 C HA 0.226 4.686 4.460 0.000 0.000 0.279 153 C C 2.321 177.293 174.990 -0.029 0.000 1.316 153 C CA -0.010 58.880 59.018 -0.214 0.000 1.720 153 C CB -0.992 26.293 27.740 -0.759 0.000 2.050 153 C HN 0.434 nan 8.230 nan 0.000 0.493 154 L N 2.281 123.396 121.223 -0.180 0.000 2.049 154 L HA 0.248 4.588 4.340 0.000 0.000 0.203 154 L C 2.700 179.217 176.870 -0.588 0.000 1.074 154 L CA 2.522 57.099 54.840 -0.439 0.000 0.749 154 L CB -1.249 40.618 42.059 -0.321 0.000 0.907 154 L HN 0.340 nan 8.230 nan 0.000 0.439 155 A N 0.339 122.977 122.820 -0.304 0.000 1.884 155 A HA -0.203 4.117 4.320 0.000 0.000 0.219 155 A C 0.152 177.620 177.584 -0.193 0.000 1.197 155 A CA 2.446 54.345 52.037 -0.229 0.000 0.637 155 A CB -2.235 16.686 19.000 -0.132 0.000 0.827 155 A HN 0.458 nan 8.150 nan 0.000 0.450 156 P HA -0.180 nan 4.420 nan 0.000 0.214 156 P C 1.457 178.783 177.300 0.044 0.000 1.163 156 P CA 1.683 64.778 63.100 -0.009 0.000 0.889 156 P CB -0.261 31.474 31.700 0.058 0.000 0.790 157 F N -1.791 118.158 119.950 -0.001 0.000 2.615 157 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 157 F C 1.899 177.716 175.800 0.029 0.000 1.124 157 F CA 0.423 58.435 58.000 0.021 0.000 1.451 157 F CB -1.336 37.684 39.000 0.034 0.000 1.103 157 F HN -0.190 nan 8.300 nan 0.000 0.569 158 A N 1.303 123.845 122.820 -0.462 0.000 1.968 158 A HA -0.102 4.218 4.320 0.000 0.000 0.217 158 A C 2.390 179.928 177.584 -0.077 0.000 1.169 158 A CA 1.380 53.230 52.037 -0.311 0.000 0.638 158 A CB -0.681 18.079 19.000 -0.400 0.000 0.812 158 A HN 0.468 nan 8.150 nan 0.000 0.446 159 K N -0.006 120.353 120.400 -0.067 0.000 2.057 159 K HA -0.102 4.218 4.320 0.000 0.000 0.207 159 K C 1.761 178.377 176.600 0.027 0.000 1.049 159 K CA 1.745 58.030 56.287 -0.003 0.000 0.931 159 K CB -0.248 32.241 32.500 -0.019 0.000 0.714 159 K HN 0.230 nan 8.250 nan 0.000 0.440 160 V N 1.895 121.830 119.914 0.035 0.000 2.307 160 V HA -0.237 3.883 4.120 0.000 0.000 0.245 160 V C 2.382 178.464 176.094 -0.021 0.000 1.045 160 V CA 1.518 63.824 62.300 0.009 0.000 1.024 160 V CB -0.388 31.470 31.823 0.058 0.000 0.651 160 V HN 0.318 nan 8.190 nan 0.000 0.449 161 L N -0.507 120.779 121.223 0.104 0.000 2.042 161 L HA -0.231 4.109 4.340 0.000 0.000 0.210 161 L C 2.628 179.573 176.870 0.126 0.000 1.076 161 L CA 2.097 57.053 54.840 0.194 0.000 0.749 161 L CB -0.802 41.430 42.059 0.288 0.000 0.893 161 L HN 0.447 nan 8.230 nan 0.000 0.432 162 H N 0.621 119.693 119.070 0.004 0.000 2.326 162 H HA -0.187 4.369 4.556 0.000 0.000 0.301 162 H C 2.198 177.492 175.328 -0.056 0.000 1.081 162 H CA 2.009 58.051 56.048 -0.010 0.000 1.334 162 H CB 0.061 29.808 29.762 -0.025 0.000 1.385 162 H HN 0.468 nan 8.280 nan 0.000 0.504 163 E N -0.410 119.694 120.200 -0.161 0.000 2.150 163 E HA -0.182 4.168 4.350 0.000 0.000 0.193 163 E C 1.786 178.209 176.600 -0.294 0.000 0.985 163 E CA 1.115 57.376 56.400 -0.232 0.000 0.814 163 E CB -0.032 29.590 29.700 -0.130 0.000 0.752 163 E HN 0.493 nan 8.360 nan 0.000 0.466 164 Q N -0.508 119.037 119.800 -0.425 0.000 2.259 164 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 164 Q C 1.462 177.036 176.000 -0.710 0.000 0.938 164 Q CA 0.937 56.311 55.803 -0.715 0.000 0.872 164 Q CB 0.271 28.275 28.738 -1.222 0.000 0.971 164 Q HN 0.463 nan 8.270 nan 0.000 0.494 165 F N -0.857 119.071 119.950 -0.037 0.000 2.834 165 F HA 0.391 4.918 4.527 0.000 0.000 0.332 165 F C 0.768 176.546 175.800 -0.037 0.000 1.056 165 F CA 0.020 58.006 58.000 -0.024 0.000 1.178 165 F CB 0.941 39.946 39.000 0.009 0.000 1.037 165 F HN -0.006 nan 8.300 nan 0.000 0.580 166 G N 2.826 111.649 108.800 0.039 0.000 3.396 166 G HA2 -0.223 3.737 3.960 0.000 0.000 0.682 166 G HA3 -0.223 3.737 3.960 0.000 0.000 0.682 166 G C -0.766 174.260 174.900 0.209 0.000 0.924 166 G CA -0.851 44.253 45.100 0.006 0.000 0.770 166 G HN 0.223 nan 8.290 nan 0.000 0.484 167 I N 3.016 123.836 120.570 0.416 0.000 2.325 167 I HA 0.178 4.348 4.170 0.000 0.000 0.291 167 I C 1.673 177.881 176.117 0.152 0.000 1.019 167 I CA -0.841 60.599 61.300 0.233 0.000 1.302 167 I CB 1.367 39.458 38.000 0.151 0.000 1.401 167 I HN 0.323 nan 8.210 nan 0.000 0.485 168 V N 6.417 126.388 119.914 0.095 0.000 2.331 168 V HA 0.038 4.158 4.120 0.000 0.000 0.242 168 V C 0.675 176.788 176.094 0.031 0.000 1.034 168 V CA 1.181 63.517 62.300 0.061 0.000 1.027 168 V CB -0.414 31.438 31.823 0.047 0.000 0.667 168 V HN 0.889 nan 8.190 nan 0.000 0.457 169 R N -1.140 119.375 120.500 0.026 0.000 2.690 169 R HA 0.649 4.989 4.340 0.000 0.000 0.269 169 R C -0.736 175.571 176.300 0.010 0.000 1.037 169 R CA -0.332 55.773 56.100 0.008 0.000 0.877 169 R CB 1.564 31.867 30.300 0.005 0.000 1.255 169 R HN 0.214 nan 8.270 nan 0.000 0.467 170 G N 1.116 109.915 108.800 -0.001 0.000 2.646 170 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 170 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 170 G C -1.575 173.323 174.900 -0.003 0.000 1.445 170 G CA -1.018 44.085 45.100 0.004 0.000 0.814 170 G HN 0.407 nan 8.290 nan 0.000 0.495 171 M N 0.400 120.002 119.600 0.004 0.000 2.501 171 M HA 0.660 5.140 4.480 0.000 0.000 0.293 171 M C -0.556 175.749 176.300 0.009 0.000 1.192 171 M CA -0.840 54.461 55.300 0.001 0.000 0.886 171 M CB 2.760 35.360 32.600 0.001 0.000 1.710 171 M HN 0.753 nan 8.290 nan 0.000 0.457 172 M N 0.014 119.618 119.600 0.007 0.000 2.631 172 M HA 0.849 5.329 4.480 0.000 0.000 0.288 172 M C -1.197 175.113 176.300 0.017 0.000 1.260 172 M CA -0.299 55.012 55.300 0.019 0.000 0.842 172 M CB 2.258 34.874 32.600 0.026 0.000 1.743 172 M HN 0.395 nan 8.290 nan 0.000 0.461 173 T N 0.399 114.967 114.554 0.023 0.000 2.916 173 T HA 0.658 5.008 4.350 0.000 0.000 0.298 173 T C -1.372 173.354 174.700 0.043 0.000 1.031 173 T CA -0.620 61.494 62.100 0.024 0.000 0.993 173 T CB 1.850 70.724 68.868 0.010 0.000 1.045 173 T HN 0.852 nan 8.240 nan 0.000 0.454 174 T N 2.340 116.937 114.554 0.071 0.000 2.791 174 T HA 0.495 4.845 4.350 0.000 0.000 0.288 174 T C -0.508 174.254 174.700 0.104 0.000 0.999 174 T CA -0.471 61.703 62.100 0.125 0.000 0.952 174 T CB 0.343 69.358 68.868 0.244 0.000 0.938 174 T HN 0.338 nan 8.240 nan 0.000 0.444 175 V N 7.727 127.667 119.914 0.044 0.000 2.356 175 V HA 0.284 4.404 4.120 0.000 0.000 0.258 175 V C 0.388 176.502 176.094 0.034 0.000 1.065 175 V CA -0.557 61.759 62.300 0.026 0.000 0.935 175 V CB -0.126 31.679 31.823 -0.030 0.000 1.061 175 V HN 0.789 nan 8.190 nan 0.000 0.484 176 H N 3.769 122.821 119.070 -0.031 0.000 2.469 176 H HA 0.442 4.998 4.556 0.000 0.000 0.342 176 H C 0.296 175.583 175.328 -0.068 0.000 1.115 176 H CA -0.388 55.623 56.048 -0.060 0.000 1.204 176 H CB 2.103 31.861 29.762 -0.007 0.000 1.492 176 H HN 0.678 nan 8.280 nan 0.000 0.499 177 S N 3.874 119.519 115.700 -0.092 0.000 2.589 177 S HA 0.066 4.536 4.470 0.000 0.000 0.265 177 S C 0.019 174.683 174.600 0.108 0.000 1.342 177 S CA -0.587 57.544 58.200 -0.116 0.000 1.005 177 S CB 0.150 63.163 63.200 -0.312 0.000 0.909 177 S HN 0.518 nan 8.310 nan 0.000 0.555 178 Y N -0.159 120.203 120.300 0.103 0.000 2.330 178 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 178 Y C 0.653 176.605 175.900 0.088 0.000 1.278 178 Y CA -0.545 57.604 58.100 0.082 0.000 1.453 178 Y CB -0.375 38.107 38.460 0.036 0.000 1.342 178 Y HN 0.932 nan 8.280 nan 0.000 0.590 179 T N -2.291 112.458 114.554 0.324 0.000 2.831 179 T HA 0.330 4.680 4.350 0.000 0.000 0.287 179 T C 0.203 175.008 174.700 0.176 0.000 1.070 179 T CA -1.050 61.183 62.100 0.221 0.000 1.010 179 T CB 1.187 70.134 68.868 0.131 0.000 1.264 179 T HN 0.604 nan 8.240 nan 0.000 0.532 180 N N 0.310 119.083 118.700 0.122 0.000 2.571 180 N HA -0.003 4.737 4.740 0.000 0.000 0.189 180 N C 0.778 176.329 175.510 0.068 0.000 1.154 180 N CA 0.569 53.669 53.050 0.083 0.000 0.907 180 N CB -0.220 38.306 38.487 0.065 0.000 0.977 180 N HN 0.753 nan 8.380 nan 0.000 0.449 181 D N -0.229 120.219 120.400 0.080 0.000 2.349 181 D HA 0.024 4.664 4.640 0.000 0.000 0.215 181 D C 0.610 177.010 176.300 0.166 0.000 1.016 181 D CA 0.364 54.426 54.000 0.103 0.000 0.870 181 D CB 0.541 41.399 40.800 0.097 0.000 0.917 181 D HN 0.218 nan 8.370 nan 0.000 0.524 182 Q N -0.390 119.470 119.800 0.099 0.000 2.204 182 Q HA 0.457 4.797 4.340 0.000 0.000 0.175 182 Q C -0.122 175.911 176.000 0.055 0.000 1.020 182 Q CA -0.680 55.160 55.803 0.061 0.000 1.078 182 Q CB 0.915 29.663 28.738 0.017 0.000 1.228 182 Q HN -0.051 nan 8.270 nan 0.000 0.550 183 R N 0.129 120.633 120.500 0.005 0.000 2.807 183 R HA 0.385 4.725 4.340 0.000 0.000 0.276 183 R C 0.982 177.244 176.300 -0.064 0.000 0.979 183 R CA -0.423 55.674 56.100 -0.006 0.000 0.928 183 R CB 0.890 31.205 30.300 0.024 0.000 1.191 183 R HN 0.639 nan 8.270 nan 0.000 0.471 184 I N 0.686 121.219 120.570 -0.062 0.000 2.162 184 I HA -0.068 4.102 4.170 0.000 0.000 0.238 184 I C 0.543 176.620 176.117 -0.066 0.000 1.076 184 I CA 1.383 62.632 61.300 -0.086 0.000 1.353 184 I CB 0.188 38.150 38.000 -0.065 0.000 1.063 184 I HN 0.186 nan 8.210 nan 0.000 0.408 185 L N 1.200 122.399 121.223 -0.040 0.000 2.529 185 L HA 0.257 4.597 4.340 0.000 0.000 0.260 185 L C -1.448 175.411 176.870 -0.017 0.000 0.997 185 L CA -0.737 54.085 54.840 -0.030 0.000 0.885 185 L CB 1.329 43.372 42.059 -0.026 0.000 1.185 185 L HN 0.089 nan 8.230 nan 0.000 0.442 186 D N 3.085 123.475 120.400 -0.016 0.000 3.323 186 D HA -0.191 4.449 4.640 0.000 0.000 0.198 186 D C -0.747 175.555 176.300 0.003 0.000 1.187 186 D CA 1.337 55.333 54.000 -0.006 0.000 0.932 186 D CB -0.307 40.488 40.800 -0.007 0.000 0.814 186 D HN 0.255 nan 8.370 nan 0.000 0.397 187 L N 1.555 122.788 121.223 0.016 0.000 2.333 187 L HA 0.577 4.917 4.340 0.000 0.000 0.263 187 L C -1.825 175.072 176.870 0.046 0.000 1.014 187 L CA -2.257 52.597 54.840 0.023 0.000 0.820 187 L CB 1.787 43.858 42.059 0.020 0.000 1.352 187 L HN -0.003 nan 8.230 nan 0.000 0.421 191 K N 0.847 121.353 120.400 0.177 0.000 2.211 191 K HA -0.104 4.216 4.320 0.000 0.000 0.204 191 K C 0.297 177.027 176.600 0.215 0.000 1.047 191 K CA 1.159 57.539 56.287 0.155 0.000 0.935 191 K CB 0.207 32.748 32.500 0.068 0.000 0.728 191 K HN 0.268 nan 8.250 nan 0.000 0.452 192 D N 0.847 121.488 120.400 0.401 0.000 2.428 192 D HA 0.066 4.706 4.640 0.000 0.000 0.221 192 D C 0.834 177.099 176.300 -0.057 0.000 1.123 192 D CA -0.116 53.911 54.000 0.044 0.000 0.869 192 D CB 0.794 41.508 40.800 -0.144 0.000 1.032 192 D HN -0.023 nan 8.370 nan 0.000 0.506 193 L N 3.326 124.543 121.223 -0.011 0.000 2.447 193 L HA -0.137 4.203 4.340 0.000 0.000 0.225 193 L C 2.371 179.207 176.870 -0.057 0.000 1.148 193 L CA 0.659 55.489 54.840 -0.017 0.000 0.808 193 L CB -0.102 41.955 42.059 -0.002 0.000 0.928 193 L HN 0.263 nan 8.230 nan 0.000 0.448 194 R N 0.080 120.524 120.500 -0.093 0.000 2.066 194 R HA 0.008 4.348 4.340 0.000 0.000 0.224 194 R C 2.111 178.324 176.300 -0.144 0.000 1.122 194 R CA 0.637 56.681 56.100 -0.093 0.000 0.974 194 R CB -0.327 29.924 30.300 -0.081 0.000 0.871 194 R HN 0.347 nan 8.270 nan 0.000 0.435 195 R N 0.898 121.233 120.500 -0.275 0.000 2.328 195 R HA 0.048 4.388 4.340 0.000 0.000 0.207 195 R C 1.884 178.004 176.300 -0.300 0.000 1.056 195 R CA 0.759 56.628 56.100 -0.385 0.000 1.016 195 R CB -0.127 29.718 30.300 -0.759 0.000 0.872 195 R HN 0.168 nan 8.270 nan 0.000 0.471 196 A N 1.145 123.856 122.820 -0.182 0.000 2.119 196 A HA -0.017 4.303 4.320 0.000 0.000 0.216 196 A C 0.660 178.232 177.584 -0.021 0.000 1.152 196 A CA 0.489 52.518 52.037 -0.013 0.000 0.708 196 A CB 0.086 19.106 19.000 0.033 0.000 0.805 196 A HN 0.013 nan 8.150 nan 0.000 0.460 197 R N -0.067 120.404 120.500 -0.048 0.000 2.459 197 R HA 0.478 4.818 4.340 0.000 0.000 0.281 197 R C 0.258 176.532 176.300 -0.042 0.000 1.050 197 R CA 0.077 56.155 56.100 -0.036 0.000 1.055 197 R CB -0.112 30.167 30.300 -0.034 0.000 1.045 197 R HN 0.210 nan 8.270 nan 0.000 0.495 198 A N 2.122 124.918 122.820 -0.039 0.000 2.547 198 A HA 0.060 4.380 4.320 0.000 0.000 0.269 198 A C 1.497 179.042 177.584 -0.066 0.000 1.041 198 A CA 0.851 52.856 52.037 -0.054 0.000 0.855 198 A CB -0.355 18.620 19.000 -0.043 0.000 0.934 198 A HN 0.858 nan 8.150 nan 0.000 0.521 199 A N 3.263 126.018 122.820 -0.109 0.000 1.933 199 A HA 0.122 4.442 4.320 0.000 0.000 0.218 199 A C 2.159 179.682 177.584 -0.102 0.000 1.175 199 A CA 1.990 53.953 52.037 -0.124 0.000 0.628 199 A CB -0.433 18.417 19.000 -0.249 0.000 0.814 199 A HN 1.819 nan 8.150 nan 0.000 0.444 200 A N -1.427 121.297 122.820 -0.160 0.000 2.251 200 A HA 0.201 4.521 4.320 0.000 0.000 0.209 200 A C 1.499 179.086 177.584 0.004 0.000 1.187 200 A CA 0.616 52.621 52.037 -0.055 0.000 0.823 200 A CB -0.042 18.899 19.000 -0.099 0.000 0.846 200 A HN 0.381 nan 8.150 nan 0.000 0.486 201 E N -0.446 119.749 120.200 -0.009 0.000 2.490 201 E HA 0.198 4.548 4.350 0.000 0.000 0.209 201 E C -0.386 176.219 176.600 0.010 0.000 0.971 201 E CA 0.309 56.710 56.400 0.001 0.000 0.988 201 E CB 0.688 30.381 29.700 -0.012 0.000 1.029 201 E HN 0.397 nan 8.360 nan 0.000 0.496 202 S N -0.059 115.650 115.700 0.015 0.000 2.651 202 S HA 0.515 4.985 4.470 0.000 0.000 0.279 202 S C -0.245 174.371 174.600 0.028 0.000 1.148 202 S CA -0.662 57.547 58.200 0.016 0.000 0.837 202 S CB 1.858 65.060 63.200 0.003 0.000 1.138 202 S HN 0.003 nan 8.310 nan 0.000 0.478 203 I N 1.986 122.569 120.570 0.021 0.000 2.352 203 I HA 0.341 4.511 4.170 0.000 0.000 0.290 203 I C -0.872 175.253 176.117 0.013 0.000 1.036 203 I CA -0.052 61.262 61.300 0.024 0.000 1.336 203 I CB 0.404 38.415 38.000 0.017 0.000 1.407 203 I HN 0.399 nan 8.210 nan 0.000 0.497 204 I N 9.026 129.605 120.570 0.015 0.000 2.405 204 I HA 0.301 4.471 4.170 0.000 0.000 0.280 204 I C -2.361 173.750 176.117 -0.010 0.000 1.027 204 I CA -1.989 59.309 61.300 -0.004 0.000 1.161 204 I CB 1.241 39.233 38.000 -0.013 0.000 1.300 204 I HN 0.220 nan 8.210 nan 0.000 0.463 205 P HA 0.144 nan 4.420 nan 0.000 0.271 205 P C -0.341 176.942 177.300 -0.029 0.000 1.216 205 P CA 0.123 63.215 63.100 -0.015 0.000 0.776 205 P CB 0.925 32.618 31.700 -0.012 0.000 0.881 206 T N 0.388 114.924 114.554 -0.030 0.000 2.885 206 T HA 0.437 4.787 4.350 0.000 0.000 0.322 206 T C -0.632 174.048 174.700 -0.033 0.000 1.387 206 T CA -0.527 61.547 62.100 -0.043 0.000 1.041 206 T CB 0.515 69.342 68.868 -0.068 0.000 1.287 206 T HN 0.423 nan 8.240 nan 0.000 0.491 207 T N 1.013 115.549 114.554 -0.030 0.000 2.802 207 T HA 0.546 4.896 4.350 0.000 0.000 0.305 207 T C 0.201 174.885 174.700 -0.026 0.000 1.053 207 T CA -0.354 61.733 62.100 -0.022 0.000 1.058 207 T CB 1.065 69.923 68.868 -0.015 0.000 0.988 207 T HN 0.734 nan 8.240 nan 0.000 0.539 208 T N -0.627 113.916 114.554 -0.018 0.000 3.041 208 T HA 0.582 4.932 4.350 0.000 0.000 0.321 208 T C 0.812 175.504 174.700 -0.014 0.000 1.184 208 T CA -0.143 61.947 62.100 -0.018 0.000 1.050 208 T CB 1.174 70.037 68.868 -0.009 0.000 1.159 208 T HN 0.912 nan 8.240 nan 0.000 0.469 209 G N 1.406 110.197 108.800 -0.015 0.000 3.126 209 G HA2 0.416 4.376 3.960 0.000 0.000 0.224 209 G HA3 0.416 4.376 3.960 0.000 0.000 0.224 209 G C 1.517 176.406 174.900 -0.019 0.000 1.142 209 G CA 0.639 45.730 45.100 -0.015 0.000 0.759 209 G HN 0.945 nan 8.290 nan 0.000 0.550 210 A N 1.455 124.264 122.820 -0.019 0.000 1.917 210 A HA 0.105 4.425 4.320 0.000 0.000 0.219 210 A C 2.770 180.326 177.584 -0.046 0.000 1.182 210 A CA 2.368 54.387 52.037 -0.029 0.000 0.633 210 A CB -0.722 18.265 19.000 -0.023 0.000 0.819 210 A HN 0.740 nan 8.150 nan 0.000 0.448 211 A N -0.362 122.433 122.820 -0.041 0.000 1.883 211 A HA -0.188 4.132 4.320 0.000 0.000 0.217 211 A C 2.127 179.678 177.584 -0.055 0.000 1.186 211 A CA 1.902 53.907 52.037 -0.052 0.000 0.624 211 A CB -0.427 18.551 19.000 -0.038 0.000 0.822 211 A HN 0.566 nan 8.150 nan 0.000 0.444 212 K N -0.516 119.859 120.400 -0.041 0.000 2.228 212 K HA 0.145 4.465 4.320 0.000 0.000 0.202 212 K C 2.065 178.640 176.600 -0.040 0.000 1.051 212 K CA 0.741 57.004 56.287 -0.039 0.000 0.960 212 K CB -0.176 32.307 32.500 -0.027 0.000 0.743 212 K HN 0.421 nan 8.250 nan 0.000 0.458 213 A N 1.073 123.870 122.820 -0.038 0.000 2.119 213 A HA -0.057 4.263 4.320 0.000 0.000 0.217 213 A C 2.161 179.716 177.584 -0.048 0.000 1.153 213 A CA 0.817 52.833 52.037 -0.034 0.000 0.692 213 A CB -0.369 18.617 19.000 -0.023 0.000 0.799 213 A HN 0.044 nan 8.150 nan 0.000 0.458 214 V N -0.240 119.634 119.914 -0.067 0.000 2.594 214 V HA -0.235 3.885 4.120 0.000 0.000 0.253 214 V C 2.898 178.941 176.094 -0.085 0.000 1.069 214 V CA 1.632 63.878 62.300 -0.090 0.000 1.082 214 V CB -1.040 30.709 31.823 -0.123 0.000 0.680 214 V HN 0.597 nan 8.190 nan 0.000 0.469 215 A N -0.295 122.481 122.820 -0.073 0.000 2.067 215 A HA -0.068 4.252 4.320 0.000 0.000 0.219 215 A C 2.165 179.717 177.584 -0.053 0.000 1.158 215 A CA 1.251 53.247 52.037 -0.068 0.000 0.661 215 A CB -0.394 18.572 19.000 -0.058 0.000 0.801 215 A HN 0.528 nan 8.150 nan 0.000 0.452 216 L N -0.311 120.885 121.223 -0.045 0.000 2.141 216 L HA -0.119 4.221 4.340 0.000 0.000 0.209 216 L C 2.351 179.199 176.870 -0.037 0.000 1.094 216 L CA 1.436 56.255 54.840 -0.035 0.000 0.763 216 L CB -0.277 41.764 42.059 -0.029 0.000 0.908 216 L HN 0.456 nan 8.230 nan 0.000 0.437 217 V N -4.295 115.592 119.914 -0.045 0.000 3.565 217 V HA 0.168 4.288 4.120 0.000 0.000 0.260 217 V C 0.890 176.956 176.094 -0.047 0.000 1.231 217 V CA 0.090 62.364 62.300 -0.043 0.000 1.100 217 V CB 0.209 32.003 31.823 -0.049 0.000 0.807 217 V HN 0.201 nan 8.190 nan 0.000 0.454 218 L N 0.914 122.100 121.223 -0.061 0.000 2.480 218 L HA 0.433 4.773 4.340 0.000 0.000 0.253 218 L C -1.938 174.883 176.870 -0.081 0.000 1.324 218 L CA -1.317 53.480 54.840 -0.071 0.000 0.916 218 L CB 1.845 43.844 42.059 -0.101 0.000 1.160 218 L HN 0.015 nan 8.230 nan 0.000 0.503 219 P HA -0.234 nan 4.420 nan 0.000 0.218 219 P C 1.004 178.268 177.300 -0.061 0.000 1.152 219 P CA 1.455 64.528 63.100 -0.046 0.000 0.857 219 P CB 0.280 31.966 31.700 -0.023 0.000 0.787 220 E N -0.955 119.203 120.200 -0.070 0.000 2.401 220 E HA -0.102 4.248 4.350 0.000 0.000 0.199 220 E C 1.368 177.856 176.600 -0.187 0.000 1.023 220 E CA 0.625 56.975 56.400 -0.084 0.000 0.859 220 E CB -0.412 29.282 29.700 -0.010 0.000 0.780 220 E HN 0.370 nan 8.360 nan 0.000 0.523 221 L N 0.707 121.802 121.223 -0.213 0.000 2.607 221 L HA 0.119 4.459 4.340 0.000 0.000 0.228 221 L C 0.961 177.758 176.870 -0.120 0.000 1.123 221 L CA -0.213 54.498 54.840 -0.215 0.000 0.890 221 L CB -0.036 41.878 42.059 -0.241 0.000 1.103 221 L HN -0.062 nan 8.230 nan 0.000 0.468 222 K N 1.151 121.499 120.400 -0.088 0.000 2.484 222 K HA 0.081 4.401 4.320 0.000 0.000 0.280 222 K C 1.232 177.804 176.600 -0.048 0.000 1.013 222 K CA 0.997 57.249 56.287 -0.058 0.000 1.029 222 K CB 0.348 32.823 32.500 -0.042 0.000 0.902 222 K HN 0.232 nan 8.250 nan 0.000 0.481 223 G N 3.515 112.291 108.800 -0.040 0.000 2.189 223 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 223 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 223 G C 0.607 175.489 174.900 -0.031 0.000 0.975 223 G CA 0.845 45.927 45.100 -0.030 0.000 0.644 223 G HN 0.752 nan 8.290 nan 0.000 0.537 224 K N -0.882 119.491 120.400 -0.045 0.000 2.354 224 K HA 0.438 4.758 4.320 0.000 0.000 0.194 224 K C 0.819 177.395 176.600 -0.040 0.000 1.038 224 K CA 0.240 56.502 56.287 -0.042 0.000 1.052 224 K CB 0.475 32.940 32.500 -0.058 0.000 0.861 224 K HN 0.398 nan 8.250 nan 0.000 0.535 225 L N 0.331 121.526 121.223 -0.047 0.000 2.333 225 L HA 0.457 4.797 4.340 0.000 0.000 0.263 225 L C -0.655 176.194 176.870 -0.035 0.000 1.014 225 L CA -1.135 53.679 54.840 -0.044 0.000 0.820 225 L CB 1.768 43.788 42.059 -0.065 0.000 1.352 225 L HN -0.082 nan 8.230 nan 0.000 0.421 226 N N -0.497 118.186 118.700 -0.028 0.000 2.961 226 N HA 0.794 5.534 4.740 0.000 0.000 0.245 226 N C -1.232 174.268 175.510 -0.016 0.000 1.404 226 N CA 0.106 53.143 53.050 -0.021 0.000 0.880 226 N CB 2.682 41.160 38.487 -0.016 0.000 1.461 226 N HN 0.854 nan 8.380 nan 0.000 0.510 227 G N -0.337 108.456 108.800 -0.012 0.000 2.430 227 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 227 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 227 G C -1.412 173.486 174.900 -0.003 0.000 1.330 227 G CA -0.266 44.831 45.100 -0.006 0.000 0.813 227 G HN 0.713 nan 8.290 nan 0.000 0.487 228 M N -1.484 118.117 119.600 0.003 0.000 2.948 228 M HA 0.929 5.409 4.480 0.000 0.000 0.278 228 M C -0.892 175.415 176.300 0.012 0.000 1.293 228 M CA -1.079 54.221 55.300 0.002 0.000 0.777 228 M CB 1.803 34.402 32.600 -0.002 0.000 1.713 228 M HN 1.673 nan 8.290 nan 0.000 0.444 229 A N 1.012 123.836 122.820 0.006 0.000 2.469 229 A HA 0.925 5.245 4.320 0.000 0.000 0.299 229 A C -1.368 176.224 177.584 0.013 0.000 1.098 229 A CA -0.874 51.174 52.037 0.018 0.000 0.737 229 A CB 2.189 21.185 19.000 -0.006 0.000 1.312 229 A HN 0.927 nan 8.150 nan 0.000 0.414 230 M N 2.634 122.253 119.600 0.033 0.000 2.060 230 M HA 0.313 4.793 4.480 0.000 0.000 0.275 230 M C -0.727 175.604 176.300 0.052 0.000 0.919 230 M CA -0.576 54.741 55.300 0.028 0.000 0.970 230 M CB 1.578 34.191 32.600 0.021 0.000 1.670 230 M HN 0.602 nan 8.290 nan 0.000 0.440 231 R N 2.251 122.779 120.500 0.046 0.000 2.389 231 R HA 0.538 4.878 4.340 0.000 0.000 0.295 231 R C -0.325 176.028 176.300 0.089 0.000 1.075 231 R CA -0.199 55.951 56.100 0.083 0.000 1.005 231 R CB 0.700 31.040 30.300 0.066 0.000 0.987 231 R HN 0.605 nan 8.270 nan 0.000 0.452 232 V N 0.460 120.437 119.914 0.104 0.000 3.126 232 V HA 0.556 4.676 4.120 0.000 0.000 0.314 232 V C -2.382 173.809 176.094 0.161 0.000 1.138 232 V CA -2.692 59.667 62.300 0.099 0.000 1.034 232 V CB 2.370 34.227 31.823 0.055 0.000 1.075 232 V HN 0.435 nan 8.190 nan 0.000 0.442 233 P HA 0.172 nan 4.420 nan 0.000 0.246 233 P C -0.215 177.174 177.300 0.147 0.000 1.675 233 P CA 0.594 63.853 63.100 0.265 0.000 0.908 233 P CB -0.900 30.900 31.700 0.166 0.000 1.890 234 T N -3.550 110.947 114.554 -0.096 0.000 2.863 234 T HA 0.423 4.773 4.350 0.000 0.000 0.285 234 T C -2.171 172.061 174.700 -0.779 0.000 1.009 234 T CA -2.494 59.451 62.100 -0.258 0.000 0.989 234 T CB 2.480 71.252 68.868 -0.159 0.000 1.004 234 T HN -0.167 nan 8.240 nan 0.000 0.455 235 P HA 0.083 nan 4.420 nan 0.000 0.222 235 P C 0.058 177.097 177.300 -0.435 0.000 1.153 235 P CA 0.655 63.341 63.100 -0.690 0.000 0.798 235 P CB 0.130 31.691 31.700 -0.232 0.000 0.796 236 N N -1.829 116.681 118.700 -0.316 0.000 2.859 236 N HA 0.362 5.102 4.740 0.000 0.000 0.250 236 N C -1.959 173.433 175.510 -0.197 0.000 1.341 236 N CA -0.410 52.506 53.050 -0.223 0.000 0.881 236 N CB 1.312 39.702 38.487 -0.161 0.000 1.516 236 N HN -0.273 nan 8.380 nan 0.000 0.503 237 V N 0.211 119.997 119.914 -0.214 0.000 3.288 237 V HA -0.060 4.060 4.120 0.000 0.000 0.473 237 V C -0.729 175.161 176.094 -0.340 0.000 0.682 237 V CA 0.102 62.277 62.300 -0.209 0.000 2.015 237 V CB -1.313 30.470 31.823 -0.066 0.000 2.472 237 V HN 0.806 nan 8.190 nan 0.000 0.499 238 S N 2.076 117.410 115.700 -0.611 0.000 2.740 238 S HA 0.947 5.417 4.470 0.000 0.000 0.300 238 S C -0.603 173.693 174.600 -0.507 0.000 1.147 238 S CA -0.260 57.502 58.200 -0.730 0.000 0.871 238 S CB 2.538 64.957 63.200 -1.302 0.000 1.173 238 S HN 1.790 nan 8.310 nan 0.000 0.510 239 V N 1.244 121.017 119.914 -0.236 0.000 2.851 239 V HA 0.617 4.737 4.120 0.000 0.000 0.307 239 V C -1.565 174.570 176.094 0.068 0.000 1.129 239 V CA -0.457 61.763 62.300 -0.132 0.000 0.932 239 V CB 1.865 33.282 31.823 -0.676 0.000 1.024 239 V HN 0.669 nan 8.190 nan 0.000 0.426 240 V N 5.050 125.031 119.914 0.112 0.000 2.439 240 V HA 0.514 4.634 4.120 0.000 0.000 0.282 240 V C -0.547 175.544 176.094 -0.005 0.000 1.039 240 V CA -0.259 62.102 62.300 0.102 0.000 0.913 240 V CB 1.780 33.698 31.823 0.159 0.000 0.983 240 V HN 0.971 nan 8.190 nan 0.000 0.460 241 D N 4.479 124.885 120.400 0.010 0.000 2.454 241 D HA 0.406 5.046 4.640 0.000 0.000 0.247 241 D C -1.019 175.306 176.300 0.043 0.000 1.129 241 D CA -0.351 53.638 54.000 -0.018 0.000 0.877 241 D CB 1.405 42.175 40.800 -0.051 0.000 1.082 241 D HN 0.341 nan 8.370 nan 0.000 0.537 242 L N 4.346 125.625 121.223 0.095 0.000 2.307 242 L HA 0.624 4.964 4.340 0.000 0.000 0.284 242 L C -1.450 175.468 176.870 0.080 0.000 1.023 242 L CA -0.639 54.274 54.840 0.121 0.000 0.810 242 L CB 1.785 43.995 42.059 0.252 0.000 1.231 242 L HN 0.211 nan 8.230 nan 0.000 0.423 243 V N 5.483 125.428 119.914 0.051 0.000 2.350 243 V HA 0.874 4.994 4.120 0.000 0.000 0.285 243 V C 0.000 176.116 176.094 0.037 0.000 1.014 243 V CA -0.120 62.201 62.300 0.035 0.000 0.831 243 V CB 0.955 32.787 31.823 0.016 0.000 1.000 243 V HN 0.999 nan 8.190 nan 0.000 0.433 244 A N 4.210 127.058 122.820 0.046 0.000 2.413 244 A HA 0.879 5.199 4.320 0.000 0.000 0.307 244 A C -0.667 176.939 177.584 0.038 0.000 1.087 244 A CA -0.697 51.367 52.037 0.045 0.000 0.750 244 A CB 1.594 20.635 19.000 0.068 0.000 1.296 244 A HN 0.598 nan 8.150 nan 0.000 0.423 245 E N 0.949 121.170 120.200 0.036 0.000 2.174 245 E HA 0.463 4.813 4.350 0.000 0.000 0.282 245 E C -1.184 175.447 176.600 0.051 0.000 0.992 245 E CA -0.434 55.984 56.400 0.031 0.000 0.803 245 E CB 1.549 31.264 29.700 0.024 0.000 1.090 245 E HN 0.396 nan 8.360 nan 0.000 0.396 246 L N 1.922 123.172 121.223 0.046 0.000 2.334 246 L HA 0.218 4.558 4.340 0.000 0.000 0.272 246 L C 1.636 178.544 176.870 0.063 0.000 1.020 246 L CA 0.031 54.917 54.840 0.075 0.000 0.812 246 L CB 1.091 43.189 42.059 0.065 0.000 1.264 246 L HN 0.606 nan 8.230 nan 0.000 0.439 247 E N 0.884 121.135 120.200 0.085 0.000 2.158 247 E HA -0.077 4.273 4.350 0.000 0.000 0.191 247 E C 0.320 176.954 176.600 0.057 0.000 0.982 247 E CA 0.620 57.057 56.400 0.062 0.000 0.823 247 E CB 0.434 30.170 29.700 0.059 0.000 0.766 247 E HN 0.465 nan 8.360 nan 0.000 0.468 248 K N 1.055 121.506 120.400 0.085 0.000 2.123 248 K HA 0.130 4.450 4.320 0.000 0.000 0.259 248 K C -0.928 175.679 176.600 0.010 0.000 0.960 248 K CA -0.466 55.868 56.287 0.077 0.000 0.872 248 K CB 1.510 34.116 32.500 0.176 0.000 1.079 248 K HN -0.132 nan 8.250 nan 0.000 0.440 249 E N 2.257 122.452 120.200 -0.009 0.000 2.316 249 E HA 0.188 4.538 4.350 0.000 0.000 0.275 249 E C -0.841 175.696 176.600 -0.105 0.000 1.029 249 E CA -0.527 55.843 56.400 -0.049 0.000 0.871 249 E CB 0.948 30.632 29.700 -0.026 0.000 1.022 249 E HN 0.397 nan 8.360 nan 0.000 0.418 250 V N 0.636 120.447 119.914 -0.172 0.000 3.160 250 V HA 0.754 4.874 4.120 0.000 0.000 0.310 250 V C -0.305 175.685 176.094 -0.173 0.000 1.181 250 V CA -0.510 61.636 62.300 -0.256 0.000 1.047 250 V CB 1.693 33.163 31.823 -0.588 0.000 1.068 250 V HN 0.761 nan 8.190 nan 0.000 0.441 251 T N -1.861 112.599 114.554 -0.155 0.000 2.940 251 T HA 0.613 4.963 4.350 0.000 0.000 0.288 251 T C 0.818 175.464 174.700 -0.090 0.000 1.045 251 T CA -0.026 62.019 62.100 -0.091 0.000 1.018 251 T CB 1.511 70.349 68.868 -0.050 0.000 1.151 251 T HN 0.739 nan 8.240 nan 0.000 0.529 252 V N 1.168 121.052 119.914 -0.050 0.000 2.343 252 V HA -0.127 3.993 4.120 0.000 0.000 0.247 252 V C 2.678 178.773 176.094 0.002 0.000 1.051 252 V CA 2.077 64.361 62.300 -0.026 0.000 1.036 252 V CB -1.063 30.755 31.823 -0.009 0.000 0.654 252 V HN 0.886 nan 8.190 nan 0.000 0.451 253 E N 0.259 120.463 120.200 0.007 0.000 2.085 253 E HA -0.222 4.128 4.350 0.000 0.000 0.194 253 E C 2.172 178.794 176.600 0.037 0.000 0.994 253 E CA 1.555 57.973 56.400 0.030 0.000 0.801 253 E CB -0.314 29.399 29.700 0.022 0.000 0.743 253 E HN 0.683 nan 8.360 nan 0.000 0.453 254 E N -0.008 120.201 120.200 0.015 0.000 2.051 254 E HA -0.146 4.204 4.350 0.000 0.000 0.192 254 E C 2.135 178.814 176.600 0.132 0.000 0.991 254 E CA 1.275 57.709 56.400 0.056 0.000 0.799 254 E CB -0.068 29.634 29.700 0.003 0.000 0.748 254 E HN 0.055 nan 8.360 nan 0.000 0.449 255 V N 1.738 121.664 119.914 0.020 0.000 2.287 255 V HA -0.317 3.803 4.120 0.000 0.000 0.248 255 V C 1.849 178.054 176.094 0.185 0.000 1.053 255 V CA 2.113 64.484 62.300 0.119 0.000 1.027 255 V CB -0.670 31.148 31.823 -0.008 0.000 0.646 255 V HN 0.298 nan 8.190 nan 0.000 0.447 256 N N -0.055 118.728 118.700 0.138 0.000 2.120 256 N HA -0.148 4.592 4.740 0.000 0.000 0.188 256 N C 1.939 177.472 175.510 0.039 0.000 1.024 256 N CA 1.136 54.305 53.050 0.198 0.000 0.852 256 N CB -0.268 38.372 38.487 0.255 0.000 1.003 256 N HN 0.494 nan 8.380 nan 0.000 0.424 257 A N 1.219 124.056 122.820 0.027 0.000 1.902 257 A HA -0.066 4.254 4.320 0.000 0.000 0.217 257 A C 2.310 179.860 177.584 -0.058 0.000 1.181 257 A CA 1.761 53.769 52.037 -0.048 0.000 0.623 257 A CB -0.832 18.174 19.000 0.010 0.000 0.818 257 A HN 0.361 nan 8.150 nan 0.000 0.443 258 A N -0.438 122.413 122.820 0.051 0.000 1.933 258 A HA 0.006 4.326 4.320 0.000 0.000 0.218 258 A C 2.159 179.740 177.584 -0.006 0.000 1.175 258 A CA 1.444 53.499 52.037 0.031 0.000 0.628 258 A CB -0.537 18.520 19.000 0.095 0.000 0.814 258 A HN 0.475 nan 8.150 nan 0.000 0.444 259 L N -0.847 120.392 121.223 0.028 0.000 2.109 259 L HA -0.141 4.199 4.340 0.000 0.000 0.207 259 L C 2.598 179.410 176.870 -0.097 0.000 1.086 259 L CA 1.749 56.616 54.840 0.044 0.000 0.760 259 L CB -0.380 41.779 42.059 0.165 0.000 0.910 259 L HN 0.438 nan 8.230 nan 0.000 0.437 260 K N 0.527 120.671 120.400 -0.427 0.000 2.057 260 K HA -0.167 4.153 4.320 0.000 0.000 0.207 260 K C 2.149 178.588 176.600 -0.268 0.000 1.049 260 K CA 1.291 57.165 56.287 -0.688 0.000 0.931 260 K CB -0.060 31.752 32.500 -1.147 0.000 0.714 260 K HN 0.251 nan 8.250 nan 0.000 0.440 261 A N 0.915 123.625 122.820 -0.183 0.000 1.933 261 A HA -0.076 4.244 4.320 0.000 0.000 0.218 261 A C 2.274 179.822 177.584 -0.060 0.000 1.175 261 A CA 1.772 53.749 52.037 -0.099 0.000 0.628 261 A CB -0.677 18.277 19.000 -0.076 0.000 0.814 261 A HN 0.472 nan 8.150 nan 0.000 0.444 262 A N -0.313 122.479 122.820 -0.046 0.000 1.968 262 A HA 0.271 4.591 4.320 0.000 0.000 0.217 262 A C 2.417 180.003 177.584 0.003 0.000 1.169 262 A CA 1.665 53.693 52.037 -0.015 0.000 0.638 262 A CB -0.805 18.198 19.000 0.006 0.000 0.812 262 A HN 0.989 nan 8.150 nan 0.000 0.446 263 A N 0.008 122.833 122.820 0.008 0.000 2.015 263 A HA -0.123 4.197 4.320 0.000 0.000 0.219 263 A C 1.852 179.450 177.584 0.023 0.000 1.163 263 A CA 1.530 53.591 52.037 0.040 0.000 0.646 263 A CB -0.357 18.694 19.000 0.084 0.000 0.806 263 A HN 0.650 nan 8.150 nan 0.000 0.448 264 E N -0.776 119.422 120.200 -0.004 0.000 2.250 264 E HA 0.102 4.452 4.350 0.000 0.000 0.192 264 E C 1.721 178.318 176.600 -0.004 0.000 0.986 264 E CA 0.374 56.772 56.400 -0.003 0.000 0.849 264 E CB -0.001 29.688 29.700 -0.018 0.000 0.797 264 E HN 0.551 nan 8.360 nan 0.000 0.482 265 G N 1.970 110.765 108.800 -0.009 0.000 2.992 265 G HA2 -0.128 3.832 3.960 0.000 0.000 0.201 265 G HA3 -0.128 3.832 3.960 0.000 0.000 0.201 265 G C 1.125 176.023 174.900 -0.004 0.000 2.057 265 G CA 0.338 45.432 45.100 -0.009 0.000 0.800 265 G HN 0.212 nan 8.290 nan 0.000 0.700 266 E N 0.219 120.415 120.200 -0.008 0.000 2.114 266 E HA -0.142 4.208 4.350 0.000 0.000 0.199 266 E C 1.819 178.418 176.600 -0.002 0.000 1.008 266 E CA 1.167 57.563 56.400 -0.006 0.000 0.810 266 E CB -0.338 29.355 29.700 -0.011 0.000 0.739 266 E HN 0.332 nan 8.360 nan 0.000 0.456 267 L N 0.889 122.115 121.223 0.006 0.000 2.791 267 L HA 0.209 4.549 4.340 0.000 0.000 0.239 267 L C 0.665 177.548 176.870 0.021 0.000 1.203 267 L CA -0.505 54.343 54.840 0.014 0.000 1.002 267 L CB 0.142 42.218 42.059 0.029 0.000 1.295 267 L HN 0.017 nan 8.230 nan 0.000 0.504 268 K N 0.771 121.181 120.400 0.017 0.000 2.489 268 K HA 0.177 4.497 4.320 0.000 0.000 0.278 268 K C 1.287 177.899 176.600 0.019 0.000 1.000 268 K CA 1.145 57.445 56.287 0.021 0.000 1.012 268 K CB 0.389 32.898 32.500 0.015 0.000 0.903 268 K HN 0.237 nan 8.250 nan 0.000 0.485 269 G N 3.644 112.458 108.800 0.024 0.000 2.268 269 G HA2 -0.239 3.721 3.960 0.000 0.000 0.240 269 G HA3 -0.239 3.721 3.960 0.000 0.000 0.240 269 G C 0.599 175.510 174.900 0.019 0.000 1.010 269 G CA 0.274 45.383 45.100 0.016 0.000 0.618 269 G HN 0.533 nan 8.290 nan 0.000 0.516 270 I N -0.534 120.052 120.570 0.026 0.000 3.136 270 I HA 0.429 4.599 4.170 0.000 0.000 0.262 270 I C 0.953 177.106 176.117 0.060 0.000 1.132 270 I CA 0.435 61.754 61.300 0.031 0.000 1.450 270 I CB -0.592 37.417 38.000 0.015 0.000 1.315 270 I HN 0.251 nan 8.210 nan 0.000 0.460 271 L N 1.274 122.539 121.223 0.070 0.000 2.322 271 L HA 0.752 5.092 4.340 0.000 0.000 0.281 271 L C -0.209 176.726 176.870 0.108 0.000 1.014 271 L CA -0.228 54.674 54.840 0.102 0.000 0.815 271 L CB 1.262 43.390 42.059 0.115 0.000 1.247 271 L HN 0.148 nan 8.230 nan 0.000 0.421 272 A N 4.110 127.009 122.820 0.132 0.000 2.344 272 A HA 0.734 5.054 4.320 0.000 0.000 0.307 272 A C -1.907 175.810 177.584 0.221 0.000 1.151 272 A CA -0.449 51.681 52.037 0.156 0.000 0.842 272 A CB 1.054 20.143 19.000 0.148 0.000 1.350 272 A HN 0.741 nan 8.150 nan 0.000 0.459 273 Y N 0.197 120.539 120.300 0.070 0.000 2.354 273 Y HA 0.575 5.125 4.550 0.000 0.000 0.330 273 Y C -0.361 175.587 175.900 0.081 0.000 1.011 273 Y CA -0.277 57.861 58.100 0.063 0.000 1.099 273 Y CB 1.884 40.370 38.460 0.044 0.000 1.179 273 Y HN 0.728 nan 8.280 nan 0.000 0.442 274 S N 4.259 119.761 115.700 -0.329 0.000 2.521 274 S HA 0.419 4.889 4.470 0.000 0.000 0.295 274 S C -0.389 173.997 174.600 -0.356 0.000 1.098 274 S CA -0.557 57.516 58.200 -0.211 0.000 0.999 274 S CB 1.224 64.450 63.200 0.044 0.000 1.034 274 S HN 0.874 nan 8.310 nan 0.000 0.483 275 E N 1.871 121.944 120.200 -0.212 0.000 2.501 275 E HA 0.169 4.519 4.350 0.000 0.000 0.200 275 E C -0.423 176.145 176.600 -0.054 0.000 1.016 275 E CA -0.159 56.155 56.400 -0.143 0.000 0.921 275 E CB 0.496 30.162 29.700 -0.055 0.000 1.034 275 E HN 0.545 nan 8.360 nan 0.000 0.468 276 E N 2.087 122.265 120.200 -0.037 0.000 2.231 276 E HA 0.164 4.514 4.350 0.000 0.000 0.277 276 E C -2.191 174.418 176.600 0.016 0.000 0.999 276 E CA -2.329 54.060 56.400 -0.019 0.000 0.827 276 E CB 1.192 30.865 29.700 -0.046 0.000 1.101 276 E HN -0.030 nan 8.360 nan 0.000 0.393 277 P HA 0.221 nan 4.420 nan 0.000 0.225 277 P C -0.349 176.972 177.300 0.035 0.000 1.830 277 P CA 0.044 63.171 63.100 0.045 0.000 1.051 277 P CB -0.004 31.712 31.700 0.026 0.000 1.929 278 L N 1.879 123.132 121.223 0.049 0.000 2.416 278 L HA 0.648 4.988 4.340 0.000 0.000 0.263 278 L C 0.992 177.850 176.870 -0.020 0.000 1.065 278 L CA -1.230 53.578 54.840 -0.052 0.000 0.798 278 L CB 1.308 43.245 42.059 -0.204 0.000 1.267 278 L HN 0.043 nan 8.230 nan 0.000 0.467 279 V N -3.196 116.610 119.914 -0.180 0.000 3.126 279 V HA 0.388 4.508 4.120 0.000 0.000 0.314 279 V C 0.890 176.694 176.094 -0.484 0.000 1.138 279 V CA -0.035 62.165 62.300 -0.167 0.000 1.034 279 V CB 1.439 33.246 31.823 -0.027 0.000 1.075 279 V HN 0.905 nan 8.190 nan 0.000 0.442 280 S N 0.688 116.168 115.700 -0.366 0.000 2.380 280 S HA -0.247 4.223 4.470 0.000 0.000 0.229 280 S C 1.777 176.265 174.600 -0.187 0.000 1.043 280 S CA 1.791 59.821 58.200 -0.282 0.000 1.038 280 S CB -0.756 62.500 63.200 0.093 0.000 0.872 280 S HN 0.818 nan 8.310 nan 0.000 0.456 281 R N 1.657 122.069 120.500 -0.147 0.000 2.127 281 R HA -0.044 4.296 4.340 0.000 0.000 0.238 281 R C 1.615 177.809 176.300 -0.177 0.000 1.134 281 R CA 1.448 57.470 56.100 -0.130 0.000 0.975 281 R CB -1.149 29.088 30.300 -0.104 0.000 0.865 281 R HN 0.578 nan 8.270 nan 0.000 0.447 282 D N -0.547 119.689 120.400 -0.273 0.000 2.264 282 D HA -0.142 4.498 4.640 0.000 0.000 0.208 282 D C 0.982 176.962 176.300 -0.533 0.000 0.966 282 D CA 1.039 54.795 54.000 -0.407 0.000 0.864 282 D CB -0.071 40.408 40.800 -0.534 0.000 0.933 282 D HN 0.322 nan 8.370 nan 0.000 0.499 283 Y N -0.076 120.032 120.300 -0.320 0.000 2.485 283 Y HA 0.124 4.674 4.550 0.000 0.000 0.260 283 Y C 0.579 176.410 175.900 -0.116 0.000 1.173 283 Y CA -0.673 57.286 58.100 -0.235 0.000 1.252 283 Y CB -0.097 38.182 38.460 -0.303 0.000 1.123 283 Y HN -0.222 nan 8.280 nan 0.000 0.524 284 N N 0.887 119.582 118.700 -0.009 0.000 2.431 284 N HA 0.302 5.042 4.740 0.000 0.000 0.265 284 N C 0.955 176.511 175.510 0.076 0.000 1.184 284 N CA 1.419 54.495 53.050 0.044 0.000 0.943 284 N CB 0.452 38.931 38.487 -0.013 0.000 1.080 284 N HN 0.490 nan 8.380 nan 0.000 0.477 285 G N 1.498 110.379 108.800 0.134 0.000 2.218 285 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 285 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 285 G C 0.191 175.091 174.900 -0.001 0.000 0.994 285 G CA 0.127 45.265 45.100 0.063 0.000 0.637 285 G HN 0.819 nan 8.290 nan 0.000 0.505 286 S N 1.048 116.766 115.700 0.029 0.000 2.546 286 S HA 0.412 4.882 4.470 0.000 0.000 0.290 286 S C 1.865 176.448 174.600 -0.029 0.000 1.290 286 S CA 1.426 59.642 58.200 0.026 0.000 1.069 286 S CB 0.844 64.136 63.200 0.154 0.000 0.846 286 S HN 1.236 nan 8.310 nan 0.000 0.495 287 T N 2.008 116.484 114.554 -0.130 0.000 3.065 287 T HA 0.147 4.497 4.350 0.000 0.000 0.252 287 T C 0.888 175.508 174.700 -0.134 0.000 1.099 287 T CA 0.387 62.302 62.100 -0.308 0.000 1.063 287 T CB -0.655 67.831 68.868 -0.637 0.000 0.948 287 T HN 0.618 nan 8.240 nan 0.000 0.506 288 V N 0.004 119.906 119.914 -0.020 0.000 3.319 288 V HA 0.472 4.592 4.120 0.000 0.000 0.303 288 V C 1.228 177.372 176.094 0.085 0.000 1.094 288 V CA -0.258 62.063 62.300 0.036 0.000 1.106 288 V CB 0.886 32.751 31.823 0.070 0.000 1.099 288 V HN 0.220 nan 8.190 nan 0.000 0.476 289 S N 0.118 115.871 115.700 0.087 0.000 2.486 289 S HA 0.198 4.668 4.470 0.000 0.000 0.220 289 S C 0.792 175.464 174.600 0.120 0.000 1.011 289 S CA 0.809 59.074 58.200 0.107 0.000 0.921 289 S CB 0.096 63.334 63.200 0.063 0.000 0.785 289 S HN 1.036 nan 8.310 nan 0.000 0.517 290 S N 0.765 116.540 115.700 0.125 0.000 2.562 290 S HA 0.478 4.948 4.470 0.000 0.000 0.274 290 S C -1.459 173.214 174.600 0.122 0.000 1.160 290 S CA -0.494 57.786 58.200 0.134 0.000 0.933 290 S CB 1.544 64.846 63.200 0.171 0.000 1.100 290 S HN 0.046 nan 8.310 nan 0.000 0.468 291 T N 5.612 120.224 114.554 0.098 0.000 2.892 291 T HA 0.398 4.748 4.350 0.000 0.000 0.311 291 T C -0.109 174.608 174.700 0.028 0.000 1.033 291 T CA -0.520 61.641 62.100 0.101 0.000 0.991 291 T CB 0.298 69.265 68.868 0.164 0.000 0.981 291 T HN 0.563 nan 8.240 nan 0.000 0.457 292 I N 3.217 123.782 120.570 -0.007 0.000 2.683 292 I HA 0.030 4.200 4.170 0.000 0.000 0.286 292 I C 0.988 177.044 176.117 -0.101 0.000 1.175 292 I CA 0.085 61.316 61.300 -0.115 0.000 1.429 292 I CB 0.161 38.151 38.000 -0.017 0.000 1.371 292 I HN 0.701 nan 8.210 nan 0.000 0.569 293 D N 6.618 126.946 120.400 -0.119 0.000 2.524 293 D HA 0.266 4.906 4.640 0.000 0.000 0.222 293 D C 1.044 177.272 176.300 -0.119 0.000 1.142 293 D CA -0.204 53.778 54.000 -0.030 0.000 0.973 293 D CB 1.027 41.817 40.800 -0.017 0.000 1.025 293 D HN 0.664 nan 8.370 nan 0.000 0.519 294 A N 3.961 126.643 122.820 -0.229 0.000 1.958 294 A HA -0.198 4.122 4.320 0.000 0.000 0.221 294 A C 2.203 179.737 177.584 -0.082 0.000 1.178 294 A CA 1.014 52.928 52.037 -0.206 0.000 0.642 294 A CB -0.375 18.352 19.000 -0.455 0.000 0.816 294 A HN 0.691 nan 8.150 nan 0.000 0.453 295 L N -0.511 120.674 121.223 -0.063 0.000 2.275 295 L HA -0.108 4.232 4.340 0.000 0.000 0.215 295 L C 2.307 179.164 176.870 -0.021 0.000 1.119 295 L CA 1.153 55.979 54.840 -0.023 0.000 0.790 295 L CB -0.197 41.860 42.059 -0.002 0.000 0.919 295 L HN 0.305 nan 8.230 nan 0.000 0.443 296 S N -1.560 114.116 115.700 -0.039 0.000 2.528 296 S HA 0.001 4.471 4.470 0.000 0.000 0.219 296 S C 0.887 175.456 174.600 -0.051 0.000 0.985 296 S CA 0.063 58.233 58.200 -0.051 0.000 0.914 296 S CB -0.045 63.102 63.200 -0.089 0.000 0.776 296 S HN 0.343 nan 8.310 nan 0.000 0.526 297 T N 4.603 119.131 114.554 -0.044 0.000 2.867 297 T HA 0.295 4.645 4.350 0.000 0.000 0.297 297 T C -0.061 174.627 174.700 -0.021 0.000 0.989 297 T CA 0.501 62.584 62.100 -0.030 0.000 1.159 297 T CB -0.095 68.771 68.868 -0.004 0.000 0.928 297 T HN 0.423 nan 8.240 nan 0.000 0.538 298 M N 1.189 120.775 119.600 -0.024 0.000 2.575 298 M HA 0.861 5.341 4.480 0.000 0.000 0.284 298 M C -1.764 174.520 176.300 -0.027 0.000 1.253 298 M CA -1.165 54.121 55.300 -0.023 0.000 0.861 298 M CB 2.060 34.648 32.600 -0.021 0.000 1.733 298 M HN 0.212 nan 8.290 nan 0.000 0.462 299 V N 2.006 121.902 119.914 -0.030 0.000 2.925 299 V HA 0.657 4.777 4.120 0.000 0.000 0.311 299 V C -0.983 175.093 176.094 -0.029 0.000 1.104 299 V CA -0.592 61.686 62.300 -0.037 0.000 0.954 299 V CB 2.526 34.315 31.823 -0.058 0.000 1.022 299 V HN 0.853 nan 8.190 nan 0.000 0.427 300 I N 2.249 122.802 120.570 -0.027 0.000 2.499 300 I HA 0.470 4.640 4.170 0.000 0.000 0.288 300 I C -0.188 175.916 176.117 -0.022 0.000 1.048 300 I CA -0.333 60.954 61.300 -0.021 0.000 1.062 300 I CB 1.905 39.896 38.000 -0.015 0.000 1.238 300 I HN 0.691 nan 8.210 nan 0.000 0.426 301 D N 4.371 124.758 120.400 -0.021 0.000 3.077 301 D HA -0.201 4.439 4.640 0.000 0.000 0.217 301 D C 1.226 177.510 176.300 -0.026 0.000 1.162 301 D CA 1.846 55.834 54.000 -0.019 0.000 0.943 301 D CB -1.069 39.722 40.800 -0.014 0.000 1.122 301 D HN 1.132 nan 8.370 nan 0.000 0.413 302 G N -0.750 108.027 108.800 -0.037 0.000 2.196 302 G HA2 -0.419 3.541 3.960 0.000 0.000 0.268 302 G HA3 -0.419 3.541 3.960 0.000 0.000 0.268 302 G C 1.143 176.007 174.900 -0.060 0.000 0.975 302 G CA 1.124 46.191 45.100 -0.055 0.000 0.648 302 G HN 0.413 nan 8.290 nan 0.000 0.538 303 K N -1.214 119.162 120.400 -0.041 0.000 2.435 303 K HA 0.351 4.671 4.320 0.000 0.000 0.199 303 K C 1.012 177.599 176.600 -0.022 0.000 1.153 303 K CA 0.208 56.477 56.287 -0.030 0.000 0.974 303 K CB 0.443 32.935 32.500 -0.013 0.000 0.997 303 K HN 0.541 nan 8.250 nan 0.000 0.547 304 M N 1.747 121.335 119.600 -0.021 0.000 2.227 304 M HA 0.296 4.776 4.480 0.000 0.000 0.335 304 M C -1.292 174.997 176.300 -0.018 0.000 1.053 304 M CA -0.517 54.776 55.300 -0.011 0.000 0.973 304 M CB 1.659 34.255 32.600 -0.006 0.000 1.623 304 M HN -0.206 nan 8.290 nan 0.000 0.434 305 V N 5.205 125.115 119.914 -0.006 0.000 2.914 305 V HA 0.642 4.762 4.120 0.000 0.000 0.314 305 V C -1.492 174.610 176.094 0.014 0.000 1.084 305 V CA -0.649 61.648 62.300 -0.006 0.000 0.963 305 V CB 2.357 34.173 31.823 -0.012 0.000 1.025 305 V HN 0.947 nan 8.190 nan 0.000 0.432 306 K N 4.333 124.735 120.400 0.003 0.000 2.376 306 K HA 0.751 5.071 4.320 0.000 0.000 0.257 306 K C -2.022 174.571 176.600 -0.012 0.000 0.939 306 K CA -0.526 55.763 56.287 0.002 0.000 0.809 306 K CB 1.973 34.463 32.500 -0.016 0.000 1.121 306 K HN 0.559 nan 8.250 nan 0.000 0.425 307 V N 4.466 124.377 119.914 -0.005 0.000 2.487 307 V HA 0.386 4.506 4.120 0.000 0.000 0.298 307 V C -0.686 175.291 176.094 -0.196 0.000 1.028 307 V CA -0.912 61.329 62.300 -0.099 0.000 0.860 307 V CB 1.868 33.644 31.823 -0.079 0.000 0.991 307 V HN 0.529 nan 8.190 nan 0.000 0.427 308 V N 3.441 123.189 119.914 -0.276 0.000 2.459 308 V HA 0.696 4.816 4.120 0.000 0.000 0.295 308 V C -0.010 175.811 176.094 -0.455 0.000 1.029 308 V CA -0.241 61.857 62.300 -0.336 0.000 0.874 308 V CB 1.832 33.462 31.823 -0.322 0.000 0.985 308 V HN 0.856 nan 8.190 nan 0.000 0.438 309 S N 3.783 119.211 115.700 -0.454 0.000 2.571 309 S HA 0.638 5.108 4.470 0.000 0.000 0.284 309 S C -1.295 173.168 174.600 -0.227 0.000 1.128 309 S CA -0.601 57.377 58.200 -0.369 0.000 0.970 309 S CB 0.785 63.742 63.200 -0.406 0.000 1.039 309 S HN 0.549 nan 8.310 nan 0.000 0.485 310 W N 3.803 124.971 121.300 -0.220 0.000 2.283 310 W HA 0.614 5.274 4.660 0.000 0.000 0.341 310 W C -0.297 176.221 176.519 -0.002 0.000 1.206 310 W CA -0.263 56.911 57.345 -0.285 0.000 1.294 310 W CB 0.632 29.483 29.460 -1.016 0.000 1.154 310 W HN 0.693 nan 8.180 nan 0.000 0.613 311 Y N -0.629 119.723 120.300 0.087 0.000 2.409 311 Y HA 0.201 4.751 4.550 -0.000 0.000 0.321 311 Y C -1.232 174.712 175.900 0.072 0.000 1.209 311 Y CA -1.564 56.579 58.100 0.071 0.000 1.086 311 Y CB 0.744 39.245 38.460 0.069 0.000 1.320 311 Y HN 0.304 nan 8.280 nan 0.000 0.440 312 D N 4.317 124.809 120.400 0.152 0.000 2.422 312 D HA 0.042 4.682 4.640 0.000 0.000 0.227 312 D C 0.628 177.003 176.300 0.126 0.000 1.190 312 D CA -0.051 53.994 54.000 0.075 0.000 0.905 312 D CB 0.549 41.426 40.800 0.128 0.000 1.034 312 D HN 0.820 nan 8.370 nan 0.000 0.507 313 N N 3.189 121.886 118.700 -0.004 0.000 2.430 313 N HA -0.191 4.549 4.740 0.000 0.000 0.186 313 N C 0.734 176.345 175.510 0.169 0.000 1.032 313 N CA 0.934 54.056 53.050 0.120 0.000 0.893 313 N CB 0.194 38.647 38.487 -0.058 0.000 0.957 313 N HN 0.577 nan 8.380 nan 0.000 0.442 314 E N 0.299 120.592 120.200 0.155 0.000 2.083 314 E HA 0.028 4.378 4.350 0.000 0.000 0.193 314 E C 1.670 178.375 176.600 0.176 0.000 0.950 314 E CA 0.969 57.479 56.400 0.183 0.000 0.849 314 E CB -0.042 29.800 29.700 0.237 0.000 0.827 314 E HN 0.268 nan 8.360 nan 0.000 0.465 315 T N 0.715 115.340 114.554 0.118 0.000 2.701 315 T HA -0.114 4.236 4.350 0.000 0.000 0.263 315 T C 1.929 176.747 174.700 0.195 0.000 1.040 315 T CA 1.284 63.440 62.100 0.093 0.000 1.147 315 T CB -0.708 68.154 68.868 -0.010 0.000 0.865 315 T HN 0.321 nan 8.240 nan 0.000 0.426 316 G N 0.093 108.995 108.800 0.170 0.000 2.459 316 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 316 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 316 G C 1.414 176.439 174.900 0.208 0.000 1.183 316 G CA 0.899 46.099 45.100 0.167 0.000 0.776 316 G HN 0.525 nan 8.290 nan 0.000 0.552 317 Y N 1.919 122.302 120.300 0.137 0.000 2.181 317 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 317 Y C 3.149 179.105 175.900 0.095 0.000 1.146 317 Y CA 1.838 60.005 58.100 0.113 0.000 1.164 317 Y CB -0.138 38.395 38.460 0.122 0.000 0.982 317 Y HN 0.230 nan 8.280 nan 0.000 0.515 318 S N -0.789 115.022 115.700 0.185 0.000 2.382 318 S HA -0.202 4.268 4.470 0.000 0.000 0.228 318 S C 1.797 176.369 174.600 -0.046 0.000 1.027 318 S CA 1.250 59.489 58.200 0.064 0.000 0.991 318 S CB -0.514 62.739 63.200 0.088 0.000 0.823 318 S HN 0.616 nan 8.310 nan 0.000 0.469 319 H N 0.946 119.989 119.070 -0.046 0.000 2.353 319 H HA 0.051 4.607 4.556 0.000 0.000 0.300 319 H C 2.318 177.585 175.328 -0.102 0.000 1.090 319 H CA 1.081 57.094 56.048 -0.059 0.000 1.327 319 H CB 0.086 29.829 29.762 -0.031 0.000 1.383 319 H HN 0.152 nan 8.280 nan 0.000 0.508 320 R N 0.545 121.023 120.500 -0.037 0.000 2.081 320 R HA -0.085 4.255 4.340 0.000 0.000 0.235 320 R C 2.516 178.685 176.300 -0.218 0.000 1.131 320 R CA 0.519 56.533 56.100 -0.144 0.000 0.960 320 R CB -1.018 29.151 30.300 -0.219 0.000 0.856 320 R HN 0.174 nan 8.270 nan 0.000 0.436 321 V N 0.753 120.483 119.914 -0.306 0.000 2.332 321 V HA -0.214 3.906 4.120 0.000 0.000 0.248 321 V C 2.544 178.546 176.094 -0.153 0.000 1.055 321 V CA 1.677 63.827 62.300 -0.251 0.000 1.038 321 V CB -0.458 31.239 31.823 -0.209 0.000 0.651 321 V HN 0.033 nan 8.190 nan 0.000 0.450 322 V N -0.002 119.827 119.914 -0.141 0.000 2.358 322 V HA -0.216 3.904 4.120 0.000 0.000 0.246 322 V C 2.254 178.293 176.094 -0.092 0.000 1.047 322 V CA 2.032 64.257 62.300 -0.124 0.000 1.035 322 V CB -0.705 31.018 31.823 -0.167 0.000 0.658 322 V HN 0.547 nan 8.190 nan 0.000 0.452 323 D N 0.051 120.405 120.400 -0.077 0.000 2.144 323 D HA -0.156 4.484 4.640 0.000 0.000 0.199 323 D C 1.953 178.232 176.300 -0.036 0.000 0.984 323 D CA 1.143 55.117 54.000 -0.043 0.000 0.834 323 D CB -0.257 40.519 40.800 -0.040 0.000 0.955 323 D HN 0.364 nan 8.370 nan 0.000 0.465 324 L N 0.784 121.958 121.223 -0.081 0.000 2.093 324 L HA -0.013 4.327 4.340 0.000 0.000 0.208 324 L C 2.088 178.921 176.870 -0.063 0.000 1.085 324 L CA 1.580 56.372 54.840 -0.080 0.000 0.755 324 L CB -0.740 41.242 42.059 -0.128 0.000 0.904 324 L HN -0.037 nan 8.230 nan 0.000 0.435 325 A N -0.282 122.489 122.820 -0.081 0.000 1.877 325 A HA -0.122 4.198 4.320 0.000 0.000 0.216 325 A C 2.465 180.007 177.584 -0.070 0.000 1.186 325 A CA 1.979 53.963 52.037 -0.087 0.000 0.620 325 A CB -1.256 17.689 19.000 -0.093 0.000 0.822 325 A HN 0.571 nan 8.150 nan 0.000 0.443 326 A N -1.676 121.117 122.820 -0.046 0.000 1.902 326 A HA -0.098 4.222 4.320 0.000 0.000 0.217 326 A C 2.157 179.730 177.584 -0.019 0.000 1.181 326 A CA 1.695 53.712 52.037 -0.033 0.000 0.623 326 A CB -0.849 18.140 19.000 -0.018 0.000 0.818 326 A HN 0.710 nan 8.150 nan 0.000 0.443 327 Y N 0.527 120.758 120.300 -0.114 0.000 2.097 327 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 327 Y C 2.079 177.879 175.900 -0.167 0.000 1.152 327 Y CA 1.909 59.937 58.100 -0.120 0.000 1.136 327 Y CB -0.315 38.065 38.460 -0.133 0.000 0.975 327 Y HN 0.267 nan 8.280 nan 0.000 0.498 328 I N -0.020 120.432 120.570 -0.197 0.000 2.208 328 I HA -0.388 3.782 4.170 0.000 0.000 0.245 328 I C 2.618 178.619 176.117 -0.193 0.000 1.097 328 I CA 1.355 62.411 61.300 -0.407 0.000 1.363 328 I CB -0.757 37.000 38.000 -0.404 0.000 1.051 328 I HN 0.371 nan 8.210 nan 0.000 0.413 329 A N 0.630 123.371 122.820 -0.133 0.000 1.933 329 A HA -0.217 4.103 4.320 0.000 0.000 0.218 329 A C 2.449 179.978 177.584 -0.090 0.000 1.175 329 A CA 1.991 53.979 52.037 -0.081 0.000 0.628 329 A CB -0.798 18.162 19.000 -0.068 0.000 0.814 329 A HN 0.542 nan 8.150 nan 0.000 0.444 330 S N -0.581 115.032 115.700 -0.144 0.000 2.469 330 S HA -0.086 4.384 4.470 0.000 0.000 0.238 330 S C 1.367 175.879 174.600 -0.146 0.000 0.998 330 S CA 1.227 59.339 58.200 -0.146 0.000 0.957 330 S CB -0.156 62.933 63.200 -0.186 0.000 0.764 330 S HN 0.412 nan 8.310 nan 0.000 0.514 331 K N 1.583 121.895 120.400 -0.146 0.000 2.404 331 K HA 0.321 4.641 4.320 0.000 0.000 0.194 331 K C 0.991 177.590 176.600 -0.001 0.000 1.023 331 K CA 0.540 56.790 56.287 -0.061 0.000 1.094 331 K CB -0.424 32.107 32.500 0.052 0.000 0.841 331 K HN 0.603 nan 8.250 nan 0.000 0.523 332 G N 1.679 110.475 108.800 -0.008 0.000 3.172 332 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 332 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 332 G C -0.789 174.133 174.900 0.035 0.000 1.009 332 G CA -0.822 44.282 45.100 0.006 0.000 0.787 332 G HN -0.026 nan 8.290 nan 0.000 0.559 333 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 42.074 42.059 0.025 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502