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 1nqo_1_C DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASS 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 -0.033 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 1 V N 2.952 122.841 119.914 -0.042 0.000 2.509 1 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 1 V C -0.504 175.558 176.094 -0.052 0.000 1.047 1 V CA -0.487 61.786 62.300 -0.045 0.000 0.952 1 V CB 1.187 32.979 31.823 -0.051 0.000 0.988 1 V HN 0.410 nan 8.190 nan 0.000 0.469 2 K N 5.336 125.709 120.400 -0.046 0.000 2.297 2 K HA 0.526 4.846 4.320 -0.000 0.000 0.286 2 K C -0.957 175.593 176.600 -0.083 0.000 1.053 2 K CA -0.318 55.941 56.287 -0.046 0.000 0.940 2 K CB 1.561 34.051 32.500 -0.018 0.000 1.019 2 K HN 0.544 nan 8.250 nan 0.000 0.475 3 V N 1.662 121.518 119.914 -0.097 0.000 2.715 3 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 3 V C 0.315 176.308 176.094 -0.169 0.000 1.054 3 V CA -0.877 61.329 62.300 -0.156 0.000 0.928 3 V CB 2.055 33.799 31.823 -0.132 0.000 1.007 3 V HN 0.934 nan 8.190 nan 0.000 0.437 4 G N 3.023 111.607 108.800 -0.360 0.000 2.495 4 G HA2 0.772 4.731 3.960 -0.000 0.000 0.318 4 G HA3 0.772 4.731 3.960 -0.000 0.000 0.318 4 G C -1.215 173.504 174.900 -0.301 0.000 1.257 4 G CA -0.590 44.276 45.100 -0.390 0.000 0.962 4 G HN 0.584 nan 8.290 nan 0.000 0.483 5 I N 1.441 122.019 120.570 0.014 0.000 2.378 5 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 5 I C -0.646 175.617 176.117 0.243 0.000 0.992 5 I CA -0.880 60.487 61.300 0.113 0.000 1.154 5 I CB 2.137 40.292 38.000 0.258 0.000 1.315 5 I HN 0.306 nan 8.210 nan 0.000 0.448 6 N N 4.708 123.544 118.700 0.227 0.000 2.485 6 N HA 0.562 5.302 4.740 -0.000 0.000 0.243 6 N C -0.210 175.484 175.510 0.307 0.000 0.987 6 N CA 0.118 53.375 53.050 0.344 0.000 0.940 6 N CB 1.156 39.895 38.487 0.421 0.000 1.122 6 N HN 0.850 nan 8.380 nan 0.000 0.509 7 G N 3.059 112.038 108.800 0.298 0.000 2.788 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.301 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.301 7 G C -0.710 174.368 174.900 0.297 0.000 1.000 7 G CA -0.815 44.437 45.100 0.253 0.000 1.267 7 G HN 0.486 nan 8.290 nan 0.000 0.578 8 F N 3.239 123.250 119.950 0.102 0.000 2.669 8 F HA 0.528 5.055 4.527 -0.000 0.000 0.353 8 F C 1.099 176.938 175.800 0.064 0.000 1.192 8 F CA 0.045 58.092 58.000 0.077 0.000 1.317 8 F CB -0.152 38.878 39.000 0.051 0.000 1.652 8 F HN 0.540 nan 8.300 nan 0.000 0.608 9 G N 1.721 110.533 108.800 0.019 0.000 3.019 9 G HA2 0.168 4.128 3.960 -0.000 0.000 0.152 9 G HA3 0.168 4.128 3.960 -0.000 0.000 0.152 9 G C 1.024 175.879 174.900 -0.075 0.000 1.320 9 G CA -0.387 44.696 45.100 -0.029 0.000 1.013 9 G HN 0.114 nan 8.290 nan 0.000 0.593 10 R N -0.513 119.985 120.500 -0.003 0.000 2.083 10 R HA -0.019 4.321 4.340 -0.000 0.000 0.237 10 R C 2.367 178.687 176.300 0.033 0.000 1.137 10 R CA 0.898 57.012 56.100 0.024 0.000 0.951 10 R CB -0.946 29.391 30.300 0.062 0.000 0.851 10 R HN 0.376 nan 8.270 nan 0.000 0.434 11 I N -0.247 120.357 120.570 0.058 0.000 2.333 11 I HA -0.045 4.125 4.170 -0.000 0.000 0.246 11 I C 2.389 178.553 176.117 0.077 0.000 1.106 11 I CA 1.289 62.649 61.300 0.100 0.000 1.411 11 I CB -1.781 36.307 38.000 0.147 0.000 1.082 11 I HN 0.192 nan 8.210 nan 0.000 0.420 12 G N 1.314 110.154 108.800 0.066 0.000 2.491 12 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 12 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 12 G C 1.860 176.749 174.900 -0.017 0.000 1.180 12 G CA 0.514 45.679 45.100 0.107 0.000 0.774 12 G HN 0.317 nan 8.290 nan 0.000 0.562 13 R N 0.004 120.281 120.500 -0.373 0.000 2.115 13 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 13 R C 2.342 178.579 176.300 -0.106 0.000 1.111 13 R CA 1.035 56.805 56.100 -0.551 0.000 0.976 13 R CB -0.451 29.433 30.300 -0.694 0.000 0.870 13 R HN 0.438 nan 8.270 nan 0.000 0.445 14 N N 0.171 118.838 118.700 -0.056 0.000 2.216 14 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 14 N C 1.725 177.223 175.510 -0.019 0.000 1.017 14 N CA 0.651 53.682 53.050 -0.032 0.000 0.861 14 N CB 0.237 38.710 38.487 -0.023 0.000 0.986 14 N HN -0.021 nan 8.380 nan 0.000 0.428 15 V N 0.908 120.839 119.914 0.028 0.000 2.407 15 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 15 V C 1.840 177.946 176.094 0.020 0.000 1.055 15 V CA 1.414 63.715 62.300 0.002 0.000 1.049 15 V CB -0.615 31.244 31.823 0.059 0.000 0.662 15 V HN 0.287 nan 8.190 nan 0.000 0.455 16 F N 1.244 121.203 119.950 0.014 0.000 2.102 16 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 16 F C 2.598 178.394 175.800 -0.006 0.000 1.105 16 F CA 1.767 59.810 58.000 0.072 0.000 1.239 16 F CB -0.254 38.899 39.000 0.256 0.000 0.991 16 F HN -0.029 nan 8.300 nan 0.000 0.474 17 R N 0.086 120.699 120.500 0.189 0.000 2.081 17 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 17 R C 2.429 178.662 176.300 -0.112 0.000 1.131 17 R CA 1.239 57.380 56.100 0.068 0.000 0.960 17 R CB -0.947 29.385 30.300 0.053 0.000 0.856 17 R HN 0.399 nan 8.270 nan 0.000 0.436 18 A N 1.293 123.959 122.820 -0.257 0.000 1.930 18 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 18 A C 2.346 179.751 177.584 -0.299 0.000 1.175 18 A CA 1.562 53.293 52.037 -0.511 0.000 0.627 18 A CB -0.485 17.942 19.000 -0.955 0.000 0.815 18 A HN 0.387 nan 8.150 nan 0.000 0.443 19 A N -0.365 122.295 122.820 -0.266 0.000 2.015 19 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 19 A C 2.031 179.467 177.584 -0.247 0.000 1.163 19 A CA 1.184 53.073 52.037 -0.248 0.000 0.646 19 A CB -0.528 18.303 19.000 -0.282 0.000 0.806 19 A HN 0.476 nan 8.150 nan 0.000 0.448 20 L N -1.001 120.061 121.223 -0.268 0.000 2.265 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 20 L C 2.251 179.057 176.870 -0.106 0.000 1.117 20 L CA 1.396 56.117 54.840 -0.198 0.000 0.782 20 L CB -0.284 41.691 42.059 -0.138 0.000 0.914 20 L HN 0.405 nan 8.230 nan 0.000 0.441 21 K N -0.963 119.385 120.400 -0.086 0.000 2.314 21 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 21 K C 0.740 177.316 176.600 -0.040 0.000 1.045 21 K CA 0.010 56.275 56.287 -0.038 0.000 0.988 21 K CB 0.096 32.600 32.500 0.007 0.000 0.783 21 K HN 0.077 nan 8.250 nan 0.000 0.484 22 N N 1.713 120.373 118.700 -0.066 0.000 2.439 22 N HA 0.082 4.821 4.740 -0.000 0.000 0.249 22 N C -1.974 173.498 175.510 -0.063 0.000 1.003 22 N CA -1.921 51.096 53.050 -0.056 0.000 0.942 22 N CB 1.425 39.874 38.487 -0.063 0.000 1.115 22 N HN -0.099 nan 8.380 nan 0.000 0.505 23 P HA 0.009 nan 4.420 nan 0.000 0.229 23 P C -0.012 177.261 177.300 -0.044 0.000 1.160 23 P CA 0.753 63.827 63.100 -0.044 0.000 0.777 23 P CB 0.639 32.320 31.700 -0.030 0.000 0.814 24 D N 0.260 120.634 120.400 -0.043 0.000 2.355 24 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 24 D C 0.973 177.242 176.300 -0.052 0.000 1.004 24 D CA 0.467 54.442 54.000 -0.042 0.000 0.880 24 D CB 0.356 41.136 40.800 -0.035 0.000 0.911 24 D HN 0.342 nan 8.370 nan 0.000 0.528 25 I N -1.291 119.239 120.570 -0.067 0.000 2.533 25 I HA 0.436 4.605 4.170 -0.000 0.000 0.290 25 I C -1.197 174.862 176.117 -0.097 0.000 1.056 25 I CA -0.950 60.302 61.300 -0.081 0.000 1.057 25 I CB 2.787 40.732 38.000 -0.091 0.000 1.240 25 I HN -0.313 nan 8.210 nan 0.000 0.423 26 E N 5.367 125.513 120.200 -0.090 0.000 2.241 26 E HA 0.561 4.911 4.350 -0.000 0.000 0.263 26 E C -1.723 174.825 176.600 -0.087 0.000 0.882 26 E CA -0.898 55.444 56.400 -0.096 0.000 0.769 26 E CB 2.036 31.698 29.700 -0.063 0.000 1.185 26 E HN 0.639 nan 8.360 nan 0.000 0.415 27 V N 6.028 125.873 119.914 -0.115 0.000 2.405 27 V HA 0.043 4.163 4.120 -0.000 0.000 0.264 27 V C 1.152 177.263 176.094 0.028 0.000 1.048 27 V CA 0.037 62.309 62.300 -0.046 0.000 0.966 27 V CB 0.778 32.570 31.823 -0.052 0.000 1.015 27 V HN 0.720 nan 8.190 nan 0.000 0.477 28 V N 2.224 122.164 119.914 0.043 0.000 3.471 28 V HA 0.709 4.829 4.120 -0.000 0.000 0.258 28 V C 0.669 176.826 176.094 0.105 0.000 1.192 28 V CA 0.744 63.086 62.300 0.069 0.000 1.116 28 V CB 0.039 31.897 31.823 0.060 0.000 0.792 28 V HN 0.845 nan 8.190 nan 0.000 0.459 29 A N 0.334 123.238 122.820 0.140 0.000 2.589 29 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 29 A C -0.923 176.769 177.584 0.178 0.000 1.062 29 A CA 0.048 52.187 52.037 0.169 0.000 0.686 29 A CB 1.971 21.141 19.000 0.283 0.000 1.282 29 A HN 1.393 nan 8.150 nan 0.000 0.404 30 V N -0.517 119.426 119.914 0.047 0.000 2.962 30 V HA 0.936 5.056 4.120 -0.000 0.000 0.313 30 V C -0.825 175.285 176.094 0.027 0.000 1.099 30 V CA -0.884 61.404 62.300 -0.020 0.000 0.971 30 V CB 1.920 33.421 31.823 -0.537 0.000 1.028 30 V HN 1.086 nan 8.190 nan 0.000 0.430 31 N N 1.698 120.478 118.700 0.132 0.000 2.225 31 N HA 0.660 5.400 4.740 -0.000 0.000 0.298 31 N C -1.185 174.417 175.510 0.153 0.000 1.076 31 N CA -0.325 52.793 53.050 0.114 0.000 0.792 31 N CB 2.463 41.035 38.487 0.141 0.000 1.498 31 N HN 1.088 nan 8.380 nan 0.000 0.474 32 D N 1.571 122.040 120.400 0.116 0.000 3.309 32 D HA 0.313 4.953 4.640 -0.000 0.000 0.335 32 D C -0.696 175.664 176.300 0.101 0.000 1.393 32 D CA -0.264 53.820 54.000 0.140 0.000 0.963 32 D CB 0.739 41.640 40.800 0.168 0.000 1.431 32 D HN 0.439 nan 8.370 nan 0.000 0.583 33 L N 0.977 122.256 121.223 0.093 0.000 3.110 33 L HA 0.288 4.628 4.340 -0.000 0.000 0.266 33 L C 0.545 177.449 176.870 0.056 0.000 1.257 33 L CA 0.100 54.981 54.840 0.068 0.000 1.038 33 L CB 1.013 43.110 42.059 0.064 0.000 1.395 33 L HN 0.184 nan 8.230 nan 0.000 0.566 37 A N 0.263 123.092 122.820 0.016 0.000 1.933 37 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 37 A C 1.617 179.224 177.584 0.037 0.000 1.175 37 A CA 1.938 53.982 52.037 0.012 0.000 0.628 37 A CB -1.249 17.749 19.000 -0.002 0.000 0.814 37 A HN 0.623 nan 8.150 nan 0.000 0.444 38 N N -0.821 117.903 118.700 0.041 0.000 2.069 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 38 N C 1.659 177.226 175.510 0.094 0.000 1.031 38 N CA 1.775 54.860 53.050 0.058 0.000 0.852 38 N CB -0.235 38.275 38.487 0.038 0.000 1.018 38 N HN 0.460 nan 8.380 nan 0.000 0.423 39 T N 1.510 116.114 114.554 0.083 0.000 2.737 39 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 39 T C 1.984 176.782 174.700 0.163 0.000 1.038 39 T CA 0.730 62.899 62.100 0.116 0.000 1.144 39 T CB -0.220 68.699 68.868 0.084 0.000 0.866 39 T HN 0.148 nan 8.240 nan 0.000 0.434 40 L N 0.725 122.032 121.223 0.141 0.000 2.083 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 40 L C 3.079 180.050 176.870 0.169 0.000 1.083 40 L CA 1.158 56.113 54.840 0.192 0.000 0.752 40 L CB -0.749 41.414 42.059 0.173 0.000 0.899 40 L HN 0.250 nan 8.230 nan 0.000 0.433 41 A N -0.332 122.556 122.820 0.114 0.000 1.877 41 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 41 A C 2.118 179.757 177.584 0.092 0.000 1.186 41 A CA 2.022 54.104 52.037 0.075 0.000 0.620 41 A CB -0.864 18.174 19.000 0.063 0.000 0.822 41 A HN 0.514 nan 8.150 nan 0.000 0.443 42 H N -0.160 118.957 119.070 0.078 0.000 2.353 42 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 42 H C 1.719 177.134 175.328 0.145 0.000 1.090 42 H CA 1.976 58.111 56.048 0.144 0.000 1.327 42 H CB -0.244 29.608 29.762 0.150 0.000 1.383 42 H HN 0.368 nan 8.280 nan 0.000 0.508 43 L N -0.584 120.700 121.223 0.102 0.000 2.141 43 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 43 L C 2.304 179.134 176.870 -0.068 0.000 1.094 43 L CA 0.688 55.541 54.840 0.022 0.000 0.763 43 L CB -0.278 41.822 42.059 0.069 0.000 0.908 43 L HN 0.308 nan 8.230 nan 0.000 0.437 44 L N -0.294 120.890 121.223 -0.065 0.000 2.156 44 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 44 L C 2.477 179.244 176.870 -0.171 0.000 1.095 44 L CA 1.673 56.439 54.840 -0.123 0.000 0.770 44 L CB -0.547 41.467 42.059 -0.076 0.000 0.914 44 L HN 0.028 nan 8.230 nan 0.000 0.439 45 K N -0.450 119.790 120.400 -0.267 0.000 2.062 45 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 45 K C -0.396 175.789 176.600 -0.692 0.000 1.051 45 K CA 1.100 57.061 56.287 -0.543 0.000 0.941 45 K CB -0.095 31.920 32.500 -0.809 0.000 0.719 45 K HN 0.333 nan 8.250 nan 0.000 0.440 46 Y N 0.641 120.830 120.300 -0.184 0.000 2.338 46 Y HA 0.294 4.844 4.550 -0.000 0.000 0.328 46 Y C -0.844 174.988 175.900 -0.113 0.000 0.965 46 Y CA -1.505 56.502 58.100 -0.154 0.000 1.208 46 Y CB 1.296 39.620 38.460 -0.227 0.000 1.132 46 Y HN -0.082 nan 8.280 nan 0.000 0.469 47 D N 0.527 120.963 120.400 0.061 0.000 2.217 47 D HA 0.351 4.991 4.640 -0.000 0.000 0.243 47 D C 0.433 176.750 176.300 0.029 0.000 1.054 47 D CA -0.196 53.829 54.000 0.042 0.000 0.838 47 D CB 1.503 42.343 40.800 0.066 0.000 1.162 47 D HN 0.448 nan 8.370 nan 0.000 0.472 48 S N 1.479 117.185 115.700 0.010 0.000 2.423 48 S HA -0.082 4.387 4.470 -0.000 0.000 0.231 48 S C 1.645 176.205 174.600 -0.067 0.000 1.014 48 S CA 0.409 58.603 58.200 -0.009 0.000 0.965 48 S CB 0.171 63.374 63.200 0.006 0.000 0.785 48 S HN 0.440 nan 8.310 nan 0.000 0.495 49 V N 0.367 120.191 119.914 -0.149 0.000 2.672 49 V HA 0.059 4.179 4.120 -0.000 0.000 0.242 49 V C 1.354 177.191 176.094 -0.428 0.000 1.059 49 V CA 0.836 62.930 62.300 -0.342 0.000 1.081 49 V CB -0.348 31.142 31.823 -0.556 0.000 0.752 49 V HN 0.491 nan 8.190 nan 0.000 0.472 50 H N 0.290 119.359 119.070 -0.001 0.000 2.549 50 H HA 0.465 5.021 4.556 -0.000 0.000 0.279 50 H C 1.221 176.551 175.328 0.002 0.000 1.018 50 H CA 0.810 56.858 56.048 0.000 0.000 1.175 50 H CB 0.250 30.016 29.762 0.007 0.000 1.485 50 H HN 0.473 nan 8.280 nan 0.000 0.543 51 G N 1.653 110.491 108.800 0.065 0.000 2.725 51 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 51 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 51 G C -0.388 174.545 174.900 0.057 0.000 1.357 51 G CA -0.859 44.275 45.100 0.057 0.000 0.866 51 G HN 0.333 nan 8.290 nan 0.000 0.548 52 R N -0.632 119.899 120.500 0.051 0.000 2.491 52 R HA 0.332 4.671 4.340 -0.000 0.000 0.283 52 R C 0.552 176.832 176.300 -0.032 0.000 1.072 52 R CA -0.651 55.452 56.100 0.004 0.000 1.048 52 R CB 0.766 31.088 30.300 0.036 0.000 0.983 52 R HN 0.581 nan 8.270 nan 0.000 0.450 53 L N 2.575 123.740 121.223 -0.096 0.000 2.455 53 L HA -0.022 4.317 4.340 -0.000 0.000 0.272 53 L C -0.016 176.830 176.870 -0.040 0.000 1.174 53 L CA 0.418 55.225 54.840 -0.055 0.000 0.869 53 L CB 0.421 42.433 42.059 -0.077 0.000 1.130 53 L HN 0.472 nan 8.230 nan 0.000 0.474 54 D N 4.846 125.244 120.400 -0.003 0.000 2.517 54 D HA 0.595 5.235 4.640 -0.000 0.000 0.220 54 D C -0.733 175.574 176.300 0.012 0.000 1.158 54 D CA 0.621 54.623 54.000 0.003 0.000 0.992 54 D CB -0.112 40.696 40.800 0.012 0.000 1.058 54 D HN 0.836 nan 8.370 nan 0.000 0.516 55 A N 2.431 125.252 122.820 0.003 0.000 2.571 55 A HA 0.354 4.674 4.320 -0.000 0.000 0.296 55 A C -0.948 176.637 177.584 0.002 0.000 1.005 55 A CA -0.914 51.133 52.037 0.017 0.000 0.682 55 A CB 0.792 19.822 19.000 0.049 0.000 1.292 55 A HN 0.148 nan 8.150 nan 0.000 0.420 56 E N 0.470 120.678 120.200 0.013 0.000 2.316 56 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 56 E C -0.717 175.888 176.600 0.008 0.000 1.029 56 E CA 0.086 56.490 56.400 0.007 0.000 0.871 56 E CB 1.420 31.130 29.700 0.016 0.000 1.022 56 E HN 0.524 nan 8.360 nan 0.000 0.418 57 V N 2.622 122.529 119.914 -0.011 0.000 2.638 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 57 V C -0.025 176.070 176.094 0.002 0.000 1.052 57 V CA -0.576 61.716 62.300 -0.012 0.000 0.885 57 V CB 1.814 33.604 31.823 -0.055 0.000 0.999 57 V HN 0.804 nan 8.190 nan 0.000 0.424 58 S N 3.560 119.268 115.700 0.013 0.000 2.656 58 S HA 0.858 5.328 4.470 -0.000 0.000 0.273 58 S C -1.370 173.242 174.600 0.020 0.000 1.168 58 S CA -0.767 57.447 58.200 0.023 0.000 0.817 58 S CB 2.097 65.312 63.200 0.024 0.000 1.146 58 S HN 0.451 nan 8.310 nan 0.000 0.475 59 V N 1.912 121.840 119.914 0.024 0.000 2.555 59 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 59 V C -0.871 175.233 176.094 0.016 0.000 1.038 59 V CA -0.637 61.674 62.300 0.018 0.000 0.887 59 V CB 1.569 33.406 31.823 0.023 0.000 0.991 59 V HN 0.957 nan 8.190 nan 0.000 0.434 60 N N 2.923 121.630 118.700 0.011 0.000 2.576 60 N HA 0.593 5.332 4.740 -0.000 0.000 0.269 60 N C 0.293 175.807 175.510 0.006 0.000 1.058 60 N CA 0.918 53.974 53.050 0.010 0.000 0.860 60 N CB 1.464 39.958 38.487 0.011 0.000 1.249 60 N HN 1.036 nan 8.380 nan 0.000 0.525 61 G N 3.539 112.343 108.800 0.006 0.000 2.565 61 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.295 61 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.295 61 G C 0.383 175.283 174.900 0.001 0.000 1.165 61 G CA 0.391 45.493 45.100 0.003 0.000 0.977 61 G HN 0.610 nan 8.290 nan 0.000 0.546 62 N N 2.217 120.915 118.700 -0.004 0.000 2.320 62 N HA 0.290 5.030 4.740 -0.000 0.000 0.237 62 N C -0.110 175.392 175.510 -0.015 0.000 1.129 62 N CA 0.184 53.229 53.050 -0.009 0.000 0.854 62 N CB -0.168 38.312 38.487 -0.012 0.000 1.083 62 N HN 0.561 nan 8.380 nan 0.000 0.504 63 N N -0.915 117.779 118.700 -0.011 0.000 2.312 63 N HA 0.426 5.166 4.740 -0.000 0.000 0.296 63 N C -1.137 174.364 175.510 -0.016 0.000 1.193 63 N CA -0.752 52.289 53.050 -0.015 0.000 0.773 63 N CB 2.077 40.562 38.487 -0.004 0.000 1.435 63 N HN -0.112 nan 8.380 nan 0.000 0.484 64 L N 1.094 122.299 121.223 -0.030 0.000 2.379 64 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 64 L C -0.559 176.313 176.870 0.004 0.000 1.084 64 L CA -0.838 53.985 54.840 -0.029 0.000 0.802 64 L CB 1.257 43.264 42.059 -0.086 0.000 1.175 64 L HN 0.211 nan 8.230 nan 0.000 0.448 65 V N 2.896 122.819 119.914 0.015 0.000 2.419 65 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 65 V C -0.370 175.753 176.094 0.048 0.000 1.017 65 V CA -0.525 61.796 62.300 0.035 0.000 0.844 65 V CB 1.841 33.680 31.823 0.027 0.000 1.011 65 V HN 0.400 nan 8.190 nan 0.000 0.429 66 V N 4.979 124.945 119.914 0.088 0.000 2.350 66 V HA 0.471 4.591 4.120 -0.000 0.000 0.285 66 V C 0.435 176.589 176.094 0.100 0.000 1.014 66 V CA -0.701 61.669 62.300 0.118 0.000 0.831 66 V CB 1.247 33.223 31.823 0.255 0.000 1.000 66 V HN 0.965 nan 8.190 nan 0.000 0.433 67 N N 4.346 123.086 118.700 0.066 0.000 2.727 67 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 67 N C 1.247 176.781 175.510 0.040 0.000 1.048 67 N CA 1.626 54.704 53.050 0.047 0.000 0.714 67 N CB -1.089 37.427 38.487 0.048 0.000 0.959 67 N HN 1.450 nan 8.380 nan 0.000 0.544 68 G N -1.851 106.972 108.800 0.039 0.000 2.267 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 68 G C 0.028 174.949 174.900 0.035 0.000 0.998 68 G CA 0.768 45.887 45.100 0.032 0.000 0.620 68 G HN 0.376 nan 8.290 nan 0.000 0.529 69 K N 1.319 121.748 120.400 0.048 0.000 2.234 69 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 69 K C 0.047 176.684 176.600 0.062 0.000 1.039 69 K CA -0.405 55.913 56.287 0.051 0.000 0.928 69 K CB 1.701 34.236 32.500 0.058 0.000 1.039 69 K HN 0.520 nan 8.250 nan 0.000 0.470 70 E N 3.302 123.531 120.200 0.048 0.000 2.200 70 E HA 0.196 4.546 4.350 -0.000 0.000 0.283 70 E C -0.601 176.031 176.600 0.053 0.000 1.015 70 E CA -0.537 55.889 56.400 0.043 0.000 0.819 70 E CB 0.642 30.359 29.700 0.028 0.000 1.081 70 E HN 0.296 nan 8.360 nan 0.000 0.397 71 I N 6.052 126.652 120.570 0.050 0.000 2.355 71 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 71 I C 0.255 176.374 176.117 0.003 0.000 0.999 71 I CA -0.681 60.650 61.300 0.051 0.000 1.163 71 I CB 0.989 39.030 38.000 0.069 0.000 1.316 71 I HN 0.580 nan 8.210 nan 0.000 0.454 72 I N 6.113 126.692 120.570 0.016 0.000 2.618 72 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 72 I C 0.080 176.178 176.117 -0.033 0.000 1.146 72 I CA -0.009 61.290 61.300 -0.001 0.000 1.425 72 I CB 0.849 38.860 38.000 0.019 0.000 1.383 72 I HN 0.197 nan 8.210 nan 0.000 0.562 73 V N 7.552 127.436 119.914 -0.049 0.000 2.417 73 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 73 V C 0.051 176.113 176.094 -0.052 0.000 1.024 73 V CA -0.708 61.550 62.300 -0.070 0.000 0.861 73 V CB 1.475 33.255 31.823 -0.071 0.000 0.985 73 V HN 0.663 nan 8.190 nan 0.000 0.436 74 K N 2.790 123.158 120.400 -0.054 0.000 2.281 74 K HA 0.871 5.191 4.320 -0.000 0.000 0.242 74 K C -0.314 176.269 176.600 -0.028 0.000 0.971 74 K CA -0.683 55.567 56.287 -0.062 0.000 0.834 74 K CB 2.298 34.724 32.500 -0.124 0.000 1.181 74 K HN 0.683 nan 8.250 nan 0.000 0.435 75 A N 2.183 124.988 122.820 -0.026 0.000 3.308 75 A HA 0.185 4.504 4.320 -0.000 0.000 0.275 75 A C -0.992 176.593 177.584 0.002 0.000 0.950 75 A CA -0.520 51.519 52.037 0.004 0.000 0.987 75 A CB 0.298 19.302 19.000 0.007 0.000 1.146 75 A HN 0.484 nan 8.150 nan 0.000 0.488 76 E N 0.610 120.807 120.200 -0.005 0.000 2.113 76 E HA 0.211 4.561 4.350 -0.000 0.000 0.273 76 E C 0.697 177.326 176.600 0.048 0.000 0.924 76 E CA -0.472 55.924 56.400 -0.008 0.000 0.764 76 E CB 1.663 31.323 29.700 -0.067 0.000 1.104 76 E HN 0.602 nan 8.360 nan 0.000 0.406 77 R N 2.234 122.771 120.500 0.062 0.000 2.189 77 R HA -0.053 4.286 4.340 -0.000 0.000 0.218 77 R C 0.097 176.488 176.300 0.153 0.000 1.074 77 R CA 0.761 56.933 56.100 0.121 0.000 0.991 77 R CB 0.448 30.804 30.300 0.092 0.000 0.883 77 R HN 0.333 nan 8.270 nan 0.000 0.457 78 D N -0.180 120.250 120.400 0.051 0.000 2.392 78 D HA 0.142 4.781 4.640 -0.000 0.000 0.228 78 D C -2.025 174.207 176.300 -0.114 0.000 1.074 78 D CA -2.334 51.651 54.000 -0.025 0.000 0.838 78 D CB 2.028 42.809 40.800 -0.032 0.000 1.067 78 D HN -0.079 nan 8.370 nan 0.000 0.511 79 P HA -0.212 nan 4.420 nan 0.000 0.216 79 P C 1.142 178.317 177.300 -0.208 0.000 1.154 79 P CA 1.287 64.209 63.100 -0.296 0.000 0.865 79 P CB 0.092 31.337 31.700 -0.759 0.000 0.789 80 E N -0.303 119.777 120.200 -0.201 0.000 2.396 80 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 80 E C 0.892 177.424 176.600 -0.112 0.000 1.023 80 E CA 1.194 57.518 56.400 -0.128 0.000 0.857 80 E CB -1.097 28.540 29.700 -0.106 0.000 0.775 80 E HN 0.413 nan 8.360 nan 0.000 0.525 81 N N 0.186 118.807 118.700 -0.132 0.000 2.270 81 N HA 0.163 4.903 4.740 -0.000 0.000 0.198 81 N C 1.174 176.560 175.510 -0.207 0.000 1.117 81 N CA -0.238 52.733 53.050 -0.132 0.000 0.845 81 N CB 0.284 38.711 38.487 -0.100 0.000 0.980 81 N HN 0.143 nan 8.380 nan 0.000 0.486 82 L N 0.610 121.643 121.223 -0.317 0.000 2.291 82 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 82 L C 1.044 177.548 176.870 -0.610 0.000 1.120 82 L CA 0.056 54.522 54.840 -0.624 0.000 0.799 82 L CB -0.367 41.020 42.059 -1.119 0.000 0.925 82 L HN 0.104 nan 8.230 nan 0.000 0.446 83 A N -0.771 121.845 122.820 -0.339 0.000 2.687 83 A HA -0.234 4.086 4.320 -0.000 0.000 0.299 83 A C 0.819 178.352 177.584 -0.084 0.000 1.497 83 A CA 0.910 52.851 52.037 -0.161 0.000 0.751 83 A CB -2.369 16.555 19.000 -0.127 0.000 1.048 83 A HN 0.648 nan 8.150 nan 0.000 0.464 84 W N -0.713 120.603 121.300 0.026 0.000 2.363 84 W HA 0.034 4.694 4.660 0.000 0.000 0.296 84 W C 2.269 178.795 176.519 0.012 0.000 1.212 84 W CA 0.943 58.301 57.345 0.021 0.000 1.260 84 W CB -0.299 29.179 29.460 0.030 0.000 1.131 84 W HN 0.708 nan 8.180 nan 0.000 0.530 85 G N 0.623 109.567 108.800 0.240 0.000 2.422 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 85 G C 1.194 176.151 174.900 0.094 0.000 1.146 85 G CA 1.060 46.242 45.100 0.137 0.000 0.769 85 G HN 0.321 nan 8.290 nan 0.000 0.547 86 E N 0.205 120.449 120.200 0.073 0.000 2.204 86 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 86 E C 2.029 178.661 176.600 0.054 0.000 0.990 86 E CA 0.937 57.363 56.400 0.044 0.000 0.821 86 E CB -0.165 29.545 29.700 0.016 0.000 0.750 86 E HN 0.788 nan 8.360 nan 0.000 0.477 87 I N -3.806 116.817 120.570 0.088 0.000 3.927 87 I HA 0.433 4.603 4.170 -0.000 0.000 0.332 87 I C 0.940 177.113 176.117 0.094 0.000 1.485 87 I CA -0.018 61.336 61.300 0.089 0.000 1.131 87 I CB 0.344 38.409 38.000 0.107 0.000 1.092 87 I HN 0.003 nan 8.210 nan 0.000 0.410 88 G N 1.815 110.668 108.800 0.088 0.000 2.203 88 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 88 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 88 G C 0.179 175.114 174.900 0.057 0.000 1.012 88 G CA 0.307 45.445 45.100 0.064 0.000 0.749 88 G HN 0.348 nan 8.290 nan 0.000 0.512 89 V N 0.820 120.793 119.914 0.098 0.000 2.470 89 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 89 V C 1.145 177.211 176.094 -0.046 0.000 1.040 89 V CA 0.446 62.754 62.300 0.013 0.000 1.008 89 V CB 1.339 33.170 31.823 0.013 0.000 0.990 89 V HN 0.317 nan 8.190 nan 0.000 0.477 90 D N 3.643 123.996 120.400 -0.079 0.000 2.259 90 D HA 0.214 4.854 4.640 -0.000 0.000 0.216 90 D C 0.526 176.754 176.300 -0.120 0.000 0.961 90 D CA 0.999 54.957 54.000 -0.070 0.000 0.878 90 D CB 0.580 41.355 40.800 -0.041 0.000 1.009 90 D HN 0.418 nan 8.370 nan 0.000 0.490 91 I N 1.418 121.887 120.570 -0.169 0.000 2.404 91 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 91 I C -0.602 175.309 176.117 -0.343 0.000 0.992 91 I CA -0.685 60.498 61.300 -0.195 0.000 1.149 91 I CB 2.643 40.561 38.000 -0.137 0.000 1.315 91 I HN -0.374 nan 8.210 nan 0.000 0.446 92 V N 7.033 126.707 119.914 -0.400 0.000 2.448 92 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 92 V C -0.048 175.842 176.094 -0.339 0.000 1.025 92 V CA -0.739 61.206 62.300 -0.592 0.000 0.859 92 V CB 2.172 33.438 31.823 -0.929 0.000 0.988 92 V HN 0.373 nan 8.190 nan 0.000 0.431 93 V N 4.021 123.784 119.914 -0.251 0.000 2.368 93 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 93 V C 0.263 176.340 176.094 -0.028 0.000 1.045 93 V CA -0.405 61.842 62.300 -0.088 0.000 0.899 93 V CB 1.366 33.175 31.823 -0.022 0.000 1.006 93 V HN 0.910 nan 8.190 nan 0.000 0.470 94 E N 4.294 124.518 120.200 0.040 0.000 1.893 94 E HA 0.209 4.559 4.350 -0.000 0.000 0.269 94 E C 0.520 177.240 176.600 0.200 0.000 1.129 94 E CA -0.137 56.372 56.400 0.181 0.000 0.904 94 E CB 0.420 30.291 29.700 0.285 0.000 1.077 94 E HN 0.661 nan 8.360 nan 0.000 0.407 95 S N 1.366 117.186 115.700 0.199 0.000 2.751 95 S HA 0.060 4.530 4.470 -0.000 0.000 0.247 95 S C 0.949 175.638 174.600 0.147 0.000 1.103 95 S CA -0.001 58.300 58.200 0.169 0.000 1.090 95 S CB -0.059 63.240 63.200 0.164 0.000 0.928 95 S HN 0.402 nan 8.310 nan 0.000 0.502 96 T N -2.718 111.924 114.554 0.147 0.000 3.051 96 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 96 T C 1.794 176.476 174.700 -0.030 0.000 1.085 96 T CA 0.908 63.047 62.100 0.066 0.000 1.109 96 T CB -0.404 68.484 68.868 0.033 0.000 0.921 96 T HN 1.325 nan 8.240 nan 0.000 0.488 97 G N 1.749 110.533 108.800 -0.027 0.000 2.176 97 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 97 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 97 G C 1.034 175.846 174.900 -0.146 0.000 0.979 97 G CA 0.166 45.233 45.100 -0.054 0.000 0.641 97 G HN 0.481 nan 8.290 nan 0.000 0.530 98 R N -0.617 119.672 120.500 -0.352 0.000 2.397 98 R HA 0.393 4.733 4.340 -0.000 0.000 0.241 98 R C 0.240 176.193 176.300 -0.579 0.000 0.914 98 R CA -0.090 55.681 56.100 -0.548 0.000 1.071 98 R CB -0.120 29.692 30.300 -0.814 0.000 1.116 98 R HN 0.414 nan 8.270 nan 0.000 0.524 99 F N 0.431 120.426 119.950 0.074 0.000 2.761 99 F HA 0.204 4.731 4.527 -0.000 0.000 0.367 99 F C 1.299 177.146 175.800 0.079 0.000 1.386 99 F CA -0.773 57.270 58.000 0.072 0.000 1.177 99 F CB 0.293 39.347 39.000 0.090 0.000 1.092 99 F HN -0.167 nan 8.300 nan 0.000 0.517 100 T N -3.217 111.440 114.554 0.172 0.000 3.118 100 T HA 0.072 4.422 4.350 -0.000 0.000 0.260 100 T C 0.724 175.494 174.700 0.118 0.000 1.139 100 T CA 0.263 62.442 62.100 0.131 0.000 1.085 100 T CB -0.092 68.822 68.868 0.077 0.000 0.934 100 T HN 0.091 nan 8.240 nan 0.000 0.518 101 K N 1.324 121.801 120.400 0.128 0.000 2.172 101 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 101 K C 1.139 177.801 176.600 0.103 0.000 1.013 101 K CA -0.680 55.666 56.287 0.098 0.000 0.913 101 K CB 1.576 34.128 32.500 0.087 0.000 1.055 101 K HN 0.019 nan 8.250 nan 0.000 0.461 102 R N 2.643 123.192 120.500 0.081 0.000 2.103 102 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 102 R C 1.844 178.182 176.300 0.064 0.000 1.142 102 R CA 2.380 58.527 56.100 0.079 0.000 0.960 102 R CB 0.015 30.355 30.300 0.068 0.000 0.858 102 R HN 0.816 nan 8.270 nan 0.000 0.439 103 E N -0.195 120.037 120.200 0.052 0.000 2.118 103 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 103 E C 1.040 177.643 176.600 0.006 0.000 0.992 103 E CA 1.641 58.059 56.400 0.031 0.000 0.804 103 E CB -0.225 29.494 29.700 0.030 0.000 0.741 103 E HN 0.416 nan 8.360 nan 0.000 0.458 104 D N 1.090 121.509 120.400 0.032 0.000 2.120 104 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 104 D C 2.092 178.316 176.300 -0.126 0.000 0.972 104 D CA 1.435 55.420 54.000 -0.025 0.000 0.837 104 D CB -0.180 40.738 40.800 0.198 0.000 0.989 104 D HN 0.336 nan 8.370 nan 0.000 0.469 105 A N 1.362 124.203 122.820 0.036 0.000 1.972 105 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 105 A C 2.262 179.878 177.584 0.052 0.000 1.169 105 A CA 1.790 53.882 52.037 0.092 0.000 0.635 105 A CB -0.515 18.598 19.000 0.189 0.000 0.810 105 A HN 0.222 nan 8.150 nan 0.000 0.446 106 A N -0.178 122.660 122.820 0.031 0.000 2.125 106 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 106 A C 1.939 179.519 177.584 -0.007 0.000 1.156 106 A CA 1.490 53.553 52.037 0.042 0.000 0.671 106 A CB -0.402 18.624 19.000 0.043 0.000 0.794 106 A HN 0.575 nan 8.150 nan 0.000 0.459 107 K N -0.822 119.502 120.400 -0.127 0.000 2.209 107 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 107 K C 1.579 178.121 176.600 -0.097 0.000 1.048 107 K CA 1.190 57.373 56.287 -0.173 0.000 0.940 107 K CB -0.266 32.037 32.500 -0.329 0.000 0.729 107 K HN 0.608 nan 8.250 nan 0.000 0.451 108 H N 0.803 119.925 119.070 0.087 0.000 2.423 108 H HA -0.035 4.521 4.556 -0.000 0.000 0.297 108 H C 2.136 177.585 175.328 0.201 0.000 1.075 108 H CA 0.963 57.156 56.048 0.243 0.000 1.342 108 H CB -0.084 29.797 29.762 0.199 0.000 1.395 108 H HN 0.145 nan 8.280 nan 0.000 0.530 109 L N 0.445 121.794 121.223 0.209 0.000 2.056 109 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 109 L C 2.339 179.266 176.870 0.095 0.000 1.078 109 L CA 1.118 56.033 54.840 0.126 0.000 0.749 109 L CB -0.378 41.728 42.059 0.078 0.000 0.901 109 L HN 0.219 nan 8.230 nan 0.000 0.433 110 E N 0.453 120.694 120.200 0.068 0.000 2.153 110 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 110 E C 2.041 178.674 176.600 0.055 0.000 0.988 110 E CA 1.108 57.530 56.400 0.037 0.000 0.811 110 E CB -0.125 29.577 29.700 0.003 0.000 0.746 110 E HN 0.476 nan 8.360 nan 0.000 0.466 111 A N -0.192 122.692 122.820 0.106 0.000 2.235 111 A HA 0.246 4.565 4.320 -0.000 0.000 0.208 111 A C 1.661 179.347 177.584 0.171 0.000 1.172 111 A CA 0.928 53.032 52.037 0.112 0.000 0.786 111 A CB -0.123 18.945 19.000 0.113 0.000 0.804 111 A HN 0.362 nan 8.150 nan 0.000 0.479 112 G N -2.369 106.533 108.800 0.171 0.000 2.231 112 G HA2 0.161 4.121 3.960 -0.000 0.000 0.206 112 G HA3 0.161 4.121 3.960 -0.000 0.000 0.206 112 G C 0.494 175.490 174.900 0.160 0.000 0.996 112 G CA 0.070 45.262 45.100 0.153 0.000 0.645 112 G HN 1.440 nan 8.290 nan 0.000 0.498 113 A N 0.079 123.019 122.820 0.200 0.000 2.346 113 A HA 0.751 5.071 4.320 -0.000 0.000 0.252 113 A C 1.156 178.762 177.584 0.037 0.000 1.089 113 A CA 1.079 53.153 52.037 0.062 0.000 0.797 113 A CB 0.467 19.419 19.000 -0.080 0.000 1.047 113 A HN 0.326 nan 8.150 nan 0.000 0.494 114 K N -0.280 120.121 120.400 0.003 0.000 2.287 114 K HA 0.133 4.453 4.320 -0.000 0.000 0.199 114 K C -0.168 176.465 176.600 0.055 0.000 1.061 114 K CA 0.640 56.936 56.287 0.015 0.000 0.976 114 K CB 0.187 32.697 32.500 0.016 0.000 0.898 114 K HN 0.444 nan 8.250 nan 0.000 0.492 115 K N 1.150 121.572 120.400 0.037 0.000 2.426 115 K HA 0.441 4.760 4.320 -0.000 0.000 0.251 115 K C -1.110 175.496 176.600 0.010 0.000 0.941 115 K CA -0.714 55.618 56.287 0.077 0.000 0.808 115 K CB 2.790 35.337 32.500 0.077 0.000 1.265 115 K HN -0.246 nan 8.250 nan 0.000 0.432 116 V N 3.274 123.222 119.914 0.056 0.000 2.531 116 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 116 V C -0.267 175.850 176.094 0.040 0.000 1.034 116 V CA -0.819 61.497 62.300 0.027 0.000 0.865 116 V CB 1.905 33.801 31.823 0.121 0.000 0.995 116 V HN 0.605 nan 8.190 nan 0.000 0.424 117 I N 5.599 126.169 120.570 0.000 0.000 2.354 117 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 117 I C -0.310 175.844 176.117 0.062 0.000 1.007 117 I CA -0.323 60.987 61.300 0.016 0.000 1.167 117 I CB 1.387 39.370 38.000 -0.029 0.000 1.320 117 I HN 0.456 nan 8.210 nan 0.000 0.458 118 I N 5.600 126.229 120.570 0.098 0.000 2.396 118 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 118 I C 1.172 177.385 176.117 0.160 0.000 1.056 118 I CA 0.025 61.408 61.300 0.138 0.000 1.365 118 I CB 1.137 39.219 38.000 0.137 0.000 1.407 118 I HN 0.627 nan 8.210 nan 0.000 0.509 119 S N 5.389 121.205 115.700 0.194 0.000 3.227 119 S HA 0.583 5.053 4.470 -0.000 0.000 0.249 119 S C 0.130 174.885 174.600 0.259 0.000 1.322 119 S CA -0.211 58.181 58.200 0.321 0.000 1.253 119 S CB -0.383 63.009 63.200 0.320 0.000 1.076 119 S HN 0.792 nan 8.310 nan 0.000 0.471 120 A N 0.441 123.381 122.820 0.201 0.000 2.489 120 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 120 A C -3.267 174.369 177.584 0.086 0.000 1.004 120 A CA -1.375 50.712 52.037 0.083 0.000 0.626 120 A CB -0.231 18.784 19.000 0.025 0.000 1.345 120 A HN 0.304 nan 8.150 nan 0.000 0.447 121 P HA 0.375 nan 4.420 nan 0.000 0.272 121 P C -0.831 176.498 177.300 0.048 0.000 1.243 121 P CA 0.405 63.531 63.100 0.043 0.000 0.803 121 P CB 0.282 31.995 31.700 0.022 0.000 0.974 122 K N 1.665 122.091 120.400 0.045 0.000 2.619 122 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 122 K C -0.693 175.930 176.600 0.038 0.000 0.987 122 K CA -0.383 55.926 56.287 0.036 0.000 0.844 122 K CB 0.345 32.867 32.500 0.038 0.000 1.237 122 K HN 0.344 nan 8.250 nan 0.000 0.447 123 N N 0.820 119.537 118.700 0.028 0.000 2.782 123 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 123 N C -0.187 175.342 175.510 0.031 0.000 1.101 123 N CA 1.175 54.241 53.050 0.028 0.000 0.764 123 N CB -0.736 37.771 38.487 0.033 0.000 1.122 123 N HN 0.819 nan 8.380 nan 0.000 0.561 124 E N 1.183 121.399 120.200 0.027 0.000 2.408 124 E HA 0.038 4.388 4.350 -0.000 0.000 0.259 124 E C 0.364 176.959 176.600 -0.008 0.000 1.110 124 E CA 0.123 56.538 56.400 0.025 0.000 0.929 124 E CB 0.738 30.452 29.700 0.025 0.000 0.971 124 E HN -0.006 nan 8.360 nan 0.000 0.438 125 D N 0.760 121.151 120.400 -0.015 0.000 2.178 125 D HA 0.099 4.739 4.640 -0.000 0.000 0.202 125 D C 0.705 176.824 176.300 -0.302 0.000 0.974 125 D CA 1.081 55.035 54.000 -0.077 0.000 0.841 125 D CB 0.228 41.028 40.800 0.000 0.000 0.953 125 D HN 0.467 nan 8.370 nan 0.000 0.478 126 I N -1.207 119.213 120.570 -0.250 0.000 2.739 126 I HA 0.027 4.197 4.170 -0.000 0.000 0.295 126 I C -1.634 174.417 176.117 -0.109 0.000 1.677 126 I CA -0.244 60.892 61.300 -0.274 0.000 0.976 126 I CB 2.117 39.769 38.000 -0.579 0.000 1.430 126 I HN -0.349 nan 8.210 nan 0.000 0.525 127 T N 6.931 121.442 114.554 -0.071 0.000 2.779 127 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 127 T C -0.494 174.189 174.700 -0.027 0.000 0.987 127 T CA -0.246 61.837 62.100 -0.028 0.000 0.966 127 T CB 0.949 69.808 68.868 -0.015 0.000 0.933 127 T HN 0.276 nan 8.240 nan 0.000 0.442 128 I N 2.432 122.988 120.570 -0.024 0.000 2.646 128 I HA 0.569 4.739 4.170 -0.000 0.000 0.299 128 I C -0.749 175.334 176.117 -0.057 0.000 1.036 128 I CA -1.217 60.057 61.300 -0.042 0.000 1.074 128 I CB 2.344 40.311 38.000 -0.055 0.000 1.258 128 I HN 0.238 nan 8.210 nan 0.000 0.430 129 V N 6.075 125.946 119.914 -0.071 0.000 2.380 129 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 129 V C 0.191 176.221 176.094 -0.107 0.000 1.015 129 V CA -0.725 61.530 62.300 -0.075 0.000 0.834 129 V CB 1.481 33.270 31.823 -0.057 0.000 1.009 129 V HN 0.607 nan 8.190 nan 0.000 0.428 130 M N 3.412 122.931 119.600 -0.135 0.000 2.290 130 M HA 0.181 4.660 4.480 -0.000 0.000 0.356 130 M C 1.457 177.687 176.300 -0.117 0.000 1.448 130 M CA 1.531 56.732 55.300 -0.165 0.000 0.993 130 M CB -0.637 31.869 32.600 -0.157 0.000 1.934 130 M HN 1.048 nan 8.290 nan 0.000 0.461 131 G N 2.682 111.407 108.800 -0.126 0.000 2.194 131 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 131 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 131 G C 0.502 175.364 174.900 -0.064 0.000 0.987 131 G CA 0.194 45.248 45.100 -0.077 0.000 0.635 131 G HN 0.546 nan 8.290 nan 0.000 0.520 132 V N 0.531 120.399 119.914 -0.076 0.000 3.090 132 V HA 0.258 4.378 4.120 -0.000 0.000 0.237 132 V C 1.293 177.355 176.094 -0.053 0.000 1.209 132 V CA 1.628 63.893 62.300 -0.058 0.000 1.209 132 V CB 0.501 32.288 31.823 -0.059 0.000 0.971 132 V HN 0.734 nan 8.190 nan 0.000 0.477 133 N N 0.207 118.867 118.700 -0.067 0.000 2.361 133 N HA -0.031 4.709 4.740 -0.000 0.000 0.253 133 N C 1.265 176.746 175.510 -0.048 0.000 1.413 133 N CA 0.101 53.126 53.050 -0.042 0.000 0.821 133 N CB -0.131 38.342 38.487 -0.024 0.000 1.380 133 N HN 0.484 nan 8.380 nan 0.000 0.493 134 Q N 1.084 120.800 119.800 -0.139 0.000 2.291 134 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 134 Q C 0.587 176.582 176.000 -0.008 0.000 0.976 134 Q CA 1.631 57.293 55.803 -0.234 0.000 0.875 134 Q CB -0.462 27.822 28.738 -0.757 0.000 0.927 134 Q HN 0.528 nan 8.270 nan 0.000 0.450 135 D N 0.941 121.360 120.400 0.032 0.000 2.263 135 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 135 D C 1.142 177.533 176.300 0.151 0.000 0.971 135 D CA 0.711 54.795 54.000 0.139 0.000 0.867 135 D CB -0.056 40.791 40.800 0.080 0.000 0.929 135 D HN 0.130 nan 8.370 nan 0.000 0.492 136 K N -0.078 120.401 120.400 0.131 0.000 2.418 136 K HA -0.031 4.289 4.320 -0.000 0.000 0.195 136 K C 0.994 177.731 176.600 0.228 0.000 1.035 136 K CA -0.228 56.141 56.287 0.137 0.000 1.003 136 K CB -0.530 32.028 32.500 0.096 0.000 0.793 136 K HN 0.347 nan 8.250 nan 0.000 0.494 137 Y N 3.231 123.639 120.300 0.179 0.000 2.153 137 Y HA -0.039 4.511 4.550 -0.000 0.000 0.383 137 Y C -1.329 174.668 175.900 0.162 0.000 1.281 137 Y CA -0.283 57.979 58.100 0.271 0.000 1.804 137 Y CB 0.220 38.846 38.460 0.276 0.000 1.546 137 Y HN -0.084 nan 8.280 nan 0.000 0.694 138 P HA 0.217 nan 4.420 nan 0.000 0.392 138 P C 0.085 177.245 177.300 -0.234 0.000 1.177 138 P CA 0.411 63.243 63.100 -0.446 0.000 1.405 138 P CB 1.248 32.888 31.700 -0.100 0.000 1.457 139 K N 0.298 120.530 120.400 -0.281 0.000 2.211 139 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 139 K C 1.823 178.307 176.600 -0.193 0.000 1.052 139 K CA 1.241 57.446 56.287 -0.137 0.000 0.973 139 K CB 0.100 32.527 32.500 -0.122 0.000 0.766 139 K HN -0.009 nan 8.250 nan 0.000 0.466 140 A N 0.334 122.880 122.820 -0.458 0.000 2.229 140 A HA 0.106 4.426 4.320 -0.000 0.000 0.211 140 A C -0.087 177.182 177.584 -0.526 0.000 1.193 140 A CA -0.086 51.684 52.037 -0.444 0.000 0.879 140 A CB -0.037 18.737 19.000 -0.376 0.000 0.911 140 A HN 0.229 nan 8.150 nan 0.000 0.492 141 H N -0.316 118.395 119.070 -0.598 0.000 2.623 141 H HA 0.426 4.982 4.556 -0.000 0.000 0.299 141 H C 0.049 175.160 175.328 -0.361 0.000 1.052 141 H CA -0.729 55.085 56.048 -0.391 0.000 1.231 141 H CB 0.740 30.410 29.762 -0.153 0.000 1.389 141 H HN 0.356 nan 8.280 nan 0.000 0.469 142 H N 1.746 120.948 119.070 0.219 0.000 2.855 142 H HA 0.151 4.707 4.556 -0.000 0.000 0.259 142 H C 0.057 175.472 175.328 0.145 0.000 0.972 142 H CA 0.232 56.380 56.048 0.167 0.000 1.213 142 H CB 1.154 30.981 29.762 0.108 0.000 1.451 142 H HN 0.261 nan 8.280 nan 0.000 0.484 143 V N 3.111 123.148 119.914 0.205 0.000 2.326 143 V HA 0.260 4.379 4.120 -0.000 0.000 0.281 143 V C -0.528 175.630 176.094 0.107 0.000 1.015 143 V CA -0.485 61.904 62.300 0.150 0.000 0.823 143 V CB 1.215 33.119 31.823 0.135 0.000 1.009 143 V HN 0.017 nan 8.190 nan 0.000 0.436 144 I N 3.453 124.081 120.570 0.098 0.000 2.603 144 I HA 0.577 4.747 4.170 -0.000 0.000 0.300 144 I C 0.263 176.410 176.117 0.050 0.000 1.017 144 I CA -0.122 61.215 61.300 0.063 0.000 1.098 144 I CB 2.175 40.214 38.000 0.065 0.000 1.279 144 I HN 0.524 nan 8.210 nan 0.000 0.437 145 S N 3.290 119.012 115.700 0.036 0.000 2.472 145 S HA 0.340 4.810 4.470 -0.000 0.000 0.303 145 S C 0.291 174.919 174.600 0.046 0.000 1.099 145 S CA -0.616 57.618 58.200 0.057 0.000 1.077 145 S CB 0.642 63.875 63.200 0.055 0.000 1.031 145 S HN 0.744 nan 8.310 nan 0.000 0.487 146 N N 3.012 121.760 118.700 0.081 0.000 2.314 146 N HA 0.254 4.994 4.740 -0.000 0.000 0.200 146 N C 0.669 176.284 175.510 0.176 0.000 1.135 146 N CA 0.503 53.578 53.050 0.042 0.000 0.835 146 N CB -0.157 38.267 38.487 -0.105 0.000 0.989 146 N HN 0.912 nan 8.380 nan 0.000 0.478 147 A N 0.355 123.276 122.820 0.169 0.000 6.088 147 A HA -0.234 4.086 4.320 -0.000 0.000 0.261 147 A C 0.192 177.914 177.584 0.231 0.000 2.138 147 A CA 0.699 52.830 52.037 0.155 0.000 0.708 147 A CB -1.870 17.190 19.000 0.100 0.000 1.068 147 A HN 0.583 nan 8.150 nan 0.000 0.364 148 S N -1.058 114.718 115.700 0.126 0.000 2.718 148 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 148 S C 1.187 175.825 174.600 0.063 0.000 1.117 148 S CA 0.557 58.748 58.200 -0.014 0.000 1.002 148 S CB 1.611 64.800 63.200 -0.017 0.000 1.092 148 S HN 2.350 nan 8.310 nan 0.000 0.542 149 S N 0.355 116.020 115.700 -0.059 0.000 2.402 149 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 149 S C 1.587 176.214 174.600 0.045 0.000 1.021 149 S CA 1.353 59.666 58.200 0.188 0.000 0.974 149 S CB -1.402 61.954 63.200 0.261 0.000 0.800 149 S HN 0.766 nan 8.310 nan 0.000 0.484 150 T N 2.303 116.889 114.554 0.053 0.000 2.777 150 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 150 T C 1.927 176.504 174.700 -0.205 0.000 1.040 150 T CA 1.891 63.900 62.100 -0.153 0.000 1.141 150 T CB -0.852 68.070 68.868 0.090 0.000 0.868 150 T HN 0.567 nan 8.240 nan 0.000 0.444 151 T N 2.309 116.813 114.554 -0.084 0.000 2.821 151 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 151 T C 1.958 176.596 174.700 -0.103 0.000 1.046 151 T CA 0.708 62.755 62.100 -0.088 0.000 1.139 151 T CB -0.272 68.576 68.868 -0.032 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 N N 0.456 119.130 118.700 -0.044 0.000 2.309 152 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 152 N C 2.097 177.547 175.510 -0.100 0.000 1.018 152 N CA 0.789 53.823 53.050 -0.026 0.000 0.876 152 N CB -0.223 38.320 38.487 0.094 0.000 0.972 152 N HN 0.406 nan 8.380 nan 0.000 0.434 153 C N 0.192 119.343 119.300 -0.248 0.000 2.505 153 C HA 0.108 4.568 4.460 -0.000 0.000 0.279 153 C C 2.627 177.506 174.990 -0.186 0.000 1.316 153 C CA -0.005 58.842 59.018 -0.285 0.000 1.720 153 C CB -1.024 26.210 27.740 -0.843 0.000 2.050 153 C HN 0.333 nan 8.230 nan 0.000 0.493 154 L N 2.389 123.427 121.223 -0.308 0.000 2.023 154 L HA 0.207 4.546 4.340 -0.000 0.000 0.205 154 L C 2.696 179.200 176.870 -0.611 0.000 1.073 154 L CA 2.612 57.135 54.840 -0.528 0.000 0.745 154 L CB -1.185 40.654 42.059 -0.367 0.000 0.900 154 L HN 0.347 nan 8.230 nan 0.000 0.435 155 A N 0.121 122.743 122.820 -0.330 0.000 1.917 155 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 155 A C 0.132 177.594 177.584 -0.203 0.000 1.182 155 A CA 2.207 54.099 52.037 -0.243 0.000 0.633 155 A CB -2.131 16.782 19.000 -0.145 0.000 0.819 155 A HN 0.460 nan 8.150 nan 0.000 0.448 156 P HA -0.157 nan 4.420 nan 0.000 0.215 156 P C 1.397 178.717 177.300 0.033 0.000 1.157 156 P CA 1.544 64.624 63.100 -0.032 0.000 0.868 156 P CB -0.194 31.524 31.700 0.030 0.000 0.788 157 F N -1.731 118.220 119.950 0.002 0.000 2.664 157 F HA 0.423 4.950 4.527 -0.000 0.000 0.296 157 F C 1.891 177.711 175.800 0.033 0.000 1.125 157 F CA 0.312 58.327 58.000 0.025 0.000 1.444 157 F CB -1.404 37.618 39.000 0.036 0.000 1.114 157 F HN -0.200 nan 8.300 nan 0.000 0.576 158 A N 1.576 124.171 122.820 -0.374 0.000 1.929 158 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 158 A C 2.410 179.978 177.584 -0.026 0.000 1.176 158 A CA 1.546 53.454 52.037 -0.215 0.000 0.628 158 A CB -0.745 18.048 19.000 -0.346 0.000 0.816 158 A HN 0.485 nan 8.150 nan 0.000 0.444 159 K N 0.025 120.400 120.400 -0.041 0.000 2.032 159 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 159 K C 1.781 178.407 176.600 0.043 0.000 1.048 159 K CA 1.904 58.198 56.287 0.012 0.000 0.927 159 K CB -0.351 32.142 32.500 -0.012 0.000 0.712 159 K HN 0.206 nan 8.250 nan 0.000 0.441 160 V N 2.053 121.997 119.914 0.051 0.000 2.261 160 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 160 V C 2.483 178.572 176.094 -0.008 0.000 1.047 160 V CA 1.730 64.043 62.300 0.023 0.000 1.015 160 V CB -0.447 31.420 31.823 0.074 0.000 0.642 160 V HN 0.329 nan 8.190 nan 0.000 0.446 161 L N -0.490 120.812 121.223 0.132 0.000 2.013 161 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 161 L C 2.642 179.593 176.870 0.134 0.000 1.073 161 L CA 2.295 57.267 54.840 0.220 0.000 0.753 161 L CB -0.837 41.428 42.059 0.343 0.000 0.890 161 L HN 0.461 nan 8.230 nan 0.000 0.432 162 H N 0.262 119.346 119.070 0.024 0.000 2.326 162 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 162 H C 2.135 177.432 175.328 -0.053 0.000 1.081 162 H CA 1.779 57.828 56.048 0.001 0.000 1.334 162 H CB 0.123 29.879 29.762 -0.010 0.000 1.385 162 H HN 0.299 nan 8.280 nan 0.000 0.504 163 E N -0.626 119.483 120.200 -0.150 0.000 2.204 163 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 163 E C 2.041 178.468 176.600 -0.289 0.000 0.989 163 E CA 0.976 57.240 56.400 -0.227 0.000 0.824 163 E CB 0.119 29.746 29.700 -0.121 0.000 0.756 163 E HN 0.480 nan 8.360 nan 0.000 0.477 164 Q N -0.689 118.865 119.800 -0.410 0.000 2.107 164 Q HA -0.009 4.331 4.340 -0.000 0.000 0.195 164 Q C 1.017 176.603 176.000 -0.690 0.000 0.964 164 Q CA 1.146 56.524 55.803 -0.707 0.000 0.833 164 Q CB 0.293 28.269 28.738 -1.269 0.000 0.910 164 Q HN 0.195 nan 8.270 nan 0.000 0.465 165 F N -1.290 118.645 119.950 -0.025 0.000 2.724 165 F HA 0.477 5.004 4.527 -0.000 0.000 0.306 165 F C 0.686 176.472 175.800 -0.025 0.000 1.100 165 F CA 0.172 58.163 58.000 -0.015 0.000 1.255 165 F CB 0.444 39.453 39.000 0.015 0.000 1.072 165 F HN 0.030 nan 8.300 nan 0.000 0.589 166 G N 2.283 111.104 108.800 0.035 0.000 3.391 166 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.675 166 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.675 166 G C -0.634 174.397 174.900 0.219 0.000 0.899 166 G CA -0.818 44.285 45.100 0.005 0.000 0.755 166 G HN 0.231 nan 8.290 nan 0.000 0.475 167 I N 3.128 123.966 120.570 0.446 0.000 2.312 167 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 167 I C 1.735 177.951 176.117 0.166 0.000 1.031 167 I CA -0.827 60.627 61.300 0.258 0.000 1.293 167 I CB 1.305 39.408 38.000 0.172 0.000 1.403 167 I HN 0.341 nan 8.210 nan 0.000 0.484 168 V N 6.530 126.508 119.914 0.107 0.000 2.302 168 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 168 V C 0.682 176.801 176.094 0.041 0.000 1.036 168 V CA 1.260 63.602 62.300 0.070 0.000 1.020 168 V CB -0.509 31.346 31.823 0.054 0.000 0.657 168 V HN 0.896 nan 8.190 nan 0.000 0.453 169 R N -1.253 119.268 120.500 0.035 0.000 2.687 169 R HA 0.646 4.986 4.340 -0.000 0.000 0.265 169 R C -0.705 175.607 176.300 0.019 0.000 1.048 169 R CA -0.326 55.784 56.100 0.016 0.000 0.884 169 R CB 1.446 31.753 30.300 0.011 0.000 1.258 169 R HN 0.215 nan 8.270 nan 0.000 0.469 170 G N 1.167 109.972 108.800 0.008 0.000 2.646 170 G HA2 0.637 4.596 3.960 -0.000 0.000 0.291 170 G HA3 0.637 4.596 3.960 -0.000 0.000 0.291 170 G C -1.452 173.451 174.900 0.005 0.000 1.445 170 G CA -1.084 44.025 45.100 0.014 0.000 0.814 170 G HN 0.385 nan 8.290 nan 0.000 0.495 171 M N 0.609 120.216 119.600 0.011 0.000 2.446 171 M HA 0.594 5.074 4.480 -0.000 0.000 0.294 171 M C -0.426 175.883 176.300 0.014 0.000 1.158 171 M CA -0.722 54.581 55.300 0.006 0.000 0.899 171 M CB 2.757 35.359 32.600 0.005 0.000 1.687 171 M HN 0.748 nan 8.290 nan 0.000 0.455 172 M N -0.040 119.566 119.600 0.011 0.000 2.619 172 M HA 0.859 5.339 4.480 -0.000 0.000 0.297 172 M C -1.194 175.118 176.300 0.019 0.000 1.229 172 M CA -0.442 54.870 55.300 0.021 0.000 0.860 172 M CB 2.536 35.149 32.600 0.022 0.000 1.741 172 M HN 0.439 nan 8.290 nan 0.000 0.462 173 T N 0.563 115.132 114.554 0.025 0.000 2.921 173 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 173 T C -1.308 173.419 174.700 0.046 0.000 1.013 173 T CA -0.582 61.534 62.100 0.027 0.000 0.990 173 T CB 1.884 70.760 68.868 0.013 0.000 1.023 173 T HN 0.818 nan 8.240 nan 0.000 0.447 174 T N 2.593 117.194 114.554 0.077 0.000 2.772 174 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 174 T C -0.427 174.342 174.700 0.115 0.000 0.994 174 T CA -0.462 61.717 62.100 0.133 0.000 0.951 174 T CB 0.333 69.350 68.868 0.250 0.000 0.933 174 T HN 0.333 nan 8.240 nan 0.000 0.447 175 V N 7.757 127.706 119.914 0.057 0.000 2.372 175 V HA 0.287 4.407 4.120 -0.000 0.000 0.261 175 V C 0.324 176.445 176.094 0.045 0.000 1.055 175 V CA -0.535 61.788 62.300 0.037 0.000 0.930 175 V CB -0.036 31.775 31.823 -0.019 0.000 1.031 175 V HN 0.796 nan 8.190 nan 0.000 0.479 176 H N 3.219 122.275 119.070 -0.022 0.000 2.469 176 H HA 0.446 5.002 4.556 -0.000 0.000 0.342 176 H C 0.090 175.382 175.328 -0.061 0.000 1.115 176 H CA -0.397 55.619 56.048 -0.053 0.000 1.204 176 H CB 2.062 31.823 29.762 -0.002 0.000 1.492 176 H HN 0.578 nan 8.280 nan 0.000 0.499 177 S N 3.187 118.882 115.700 -0.009 0.000 2.576 177 S HA 0.027 4.497 4.470 -0.000 0.000 0.272 177 S C -0.366 174.311 174.600 0.128 0.000 1.352 177 S CA -0.334 57.828 58.200 -0.064 0.000 1.021 177 S CB 0.001 63.053 63.200 -0.247 0.000 0.887 177 S HN 0.482 nan 8.310 nan 0.000 0.542 178 Y N 0.321 120.680 120.300 0.099 0.000 2.357 178 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 178 Y C 0.682 176.626 175.900 0.072 0.000 1.260 178 Y CA -0.921 57.219 58.100 0.068 0.000 1.425 178 Y CB -0.393 38.083 38.460 0.028 0.000 1.326 178 Y HN 0.619 nan 8.280 nan 0.000 0.580 179 T N -2.100 112.642 114.554 0.313 0.000 2.864 179 T HA 0.322 4.672 4.350 -0.000 0.000 0.289 179 T C 0.211 175.014 174.700 0.171 0.000 1.082 179 T CA -1.055 61.174 62.100 0.215 0.000 1.009 179 T CB 1.198 70.135 68.868 0.116 0.000 1.234 179 T HN 0.587 nan 8.240 nan 0.000 0.526 180 N N 0.392 119.164 118.700 0.120 0.000 2.573 180 N HA -0.031 4.709 4.740 -0.000 0.000 0.187 180 N C 0.960 176.508 175.510 0.063 0.000 1.107 180 N CA 0.677 53.775 53.050 0.080 0.000 0.918 180 N CB -0.345 38.181 38.487 0.064 0.000 0.966 180 N HN 0.779 nan 8.380 nan 0.000 0.448 181 D N -0.123 120.319 120.400 0.070 0.000 2.363 181 D HA -0.008 4.631 4.640 -0.000 0.000 0.220 181 D C 0.719 177.110 176.300 0.152 0.000 0.994 181 D CA 0.503 54.556 54.000 0.089 0.000 0.890 181 D CB 0.478 41.325 40.800 0.079 0.000 0.906 181 D HN 0.264 nan 8.370 nan 0.000 0.530 182 Q N -0.488 119.367 119.800 0.092 0.000 2.270 182 Q HA 0.442 4.782 4.340 -0.000 0.000 0.167 182 Q C -0.154 175.876 176.000 0.050 0.000 1.023 182 Q CA -0.636 55.200 55.803 0.055 0.000 1.070 182 Q CB 0.814 29.553 28.738 0.002 0.000 1.504 182 Q HN -0.059 nan 8.270 nan 0.000 0.536 183 R N 0.282 120.777 120.500 -0.007 0.000 2.744 183 R HA 0.372 4.711 4.340 -0.000 0.000 0.279 183 R C 0.938 177.194 176.300 -0.073 0.000 0.977 183 R CA -0.364 55.727 56.100 -0.014 0.000 0.906 183 R CB 0.934 31.243 30.300 0.016 0.000 1.197 183 R HN 0.648 nan 8.270 nan 0.000 0.463 184 I N 0.970 121.498 120.570 -0.070 0.000 2.163 184 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 184 I C 0.502 176.574 176.117 -0.074 0.000 1.081 184 I CA 1.467 62.710 61.300 -0.094 0.000 1.353 184 I CB 0.161 38.120 38.000 -0.069 0.000 1.054 184 I HN 0.213 nan 8.210 nan 0.000 0.407 185 L N 0.942 122.138 121.223 -0.046 0.000 2.482 185 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 185 L C -1.389 175.467 176.870 -0.022 0.000 0.967 185 L CA -0.934 53.885 54.840 -0.035 0.000 0.851 185 L CB 1.776 43.818 42.059 -0.029 0.000 1.242 185 L HN 0.041 nan 8.230 nan 0.000 0.404 186 D N 3.961 124.348 120.400 -0.022 0.000 8.243 186 D HA -0.160 4.480 4.640 -0.000 0.000 0.131 186 D C -0.641 175.658 176.300 -0.001 0.000 1.185 186 D CA 1.407 55.399 54.000 -0.012 0.000 0.889 186 D CB -0.146 40.647 40.800 -0.012 0.000 1.714 186 D HN 0.251 nan 8.370 nan 0.000 0.978 187 L N 2.437 123.667 121.223 0.011 0.000 2.327 187 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 187 L C -1.991 174.906 176.870 0.045 0.000 1.024 187 L CA -2.252 52.601 54.840 0.021 0.000 0.825 187 L CB 2.028 44.099 42.059 0.021 0.000 1.386 187 L HN 0.045 nan 8.230 nan 0.000 0.417 191 K N 1.514 121.973 120.400 0.098 0.000 2.160 191 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 191 K C 0.251 176.975 176.600 0.208 0.000 1.047 191 K CA 1.511 57.867 56.287 0.115 0.000 0.930 191 K CB 0.230 32.745 32.500 0.025 0.000 0.720 191 K HN 0.226 nan 8.250 nan 0.000 0.450 192 D N 1.101 121.763 120.400 0.437 0.000 2.373 192 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 192 D C 0.907 177.198 176.300 -0.014 0.000 1.091 192 D CA -0.334 53.728 54.000 0.104 0.000 0.840 192 D CB 1.133 41.910 40.800 -0.038 0.000 1.060 192 D HN 0.085 nan 8.370 nan 0.000 0.502 193 L N 3.491 124.714 121.223 0.001 0.000 2.349 193 L HA -0.124 4.216 4.340 -0.000 0.000 0.220 193 L C 2.348 179.184 176.870 -0.056 0.000 1.130 193 L CA 0.693 55.524 54.840 -0.014 0.000 0.791 193 L CB -0.087 41.971 42.059 -0.002 0.000 0.918 193 L HN 0.279 nan 8.230 nan 0.000 0.444 194 R N -0.077 120.369 120.500 -0.090 0.000 2.090 194 R HA 0.026 4.366 4.340 -0.000 0.000 0.219 194 R C 2.041 178.247 176.300 -0.157 0.000 1.100 194 R CA 0.528 56.570 56.100 -0.096 0.000 0.991 194 R CB -0.226 30.027 30.300 -0.077 0.000 0.893 194 R HN 0.347 nan 8.270 nan 0.000 0.443 195 R N 0.801 121.122 120.500 -0.299 0.000 2.316 195 R HA 0.108 4.448 4.340 -0.000 0.000 0.202 195 R C 1.853 177.915 176.300 -0.397 0.000 1.029 195 R CA 0.619 56.449 56.100 -0.450 0.000 1.018 195 R CB -0.001 29.798 30.300 -0.836 0.000 0.888 195 R HN 0.143 nan 8.270 nan 0.000 0.471 196 A N 1.174 123.854 122.820 -0.233 0.000 2.016 196 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 196 A C 0.718 178.279 177.584 -0.039 0.000 1.162 196 A CA 0.505 52.518 52.037 -0.041 0.000 0.662 196 A CB 0.093 19.105 19.000 0.020 0.000 0.812 196 A HN 0.022 nan 8.150 nan 0.000 0.450 197 R N 0.120 120.581 120.500 -0.065 0.000 2.490 197 R HA 0.432 4.772 4.340 -0.000 0.000 0.280 197 R C 0.329 176.596 176.300 -0.054 0.000 1.077 197 R CA 0.203 56.275 56.100 -0.048 0.000 1.065 197 R CB -0.362 29.912 30.300 -0.044 0.000 1.003 197 R HN 0.249 nan 8.270 nan 0.000 0.470 198 A N 2.194 124.985 122.820 -0.048 0.000 2.567 198 A HA 0.041 4.361 4.320 -0.000 0.000 0.263 198 A C 1.505 179.043 177.584 -0.076 0.000 1.030 198 A CA 0.864 52.863 52.037 -0.062 0.000 0.833 198 A CB -0.306 18.664 19.000 -0.049 0.000 0.924 198 A HN 0.859 nan 8.150 nan 0.000 0.518 199 A N 3.186 125.932 122.820 -0.123 0.000 1.933 199 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 199 A C 2.094 179.605 177.584 -0.122 0.000 1.175 199 A CA 1.956 53.907 52.037 -0.144 0.000 0.628 199 A CB -0.360 18.476 19.000 -0.272 0.000 0.814 199 A HN 1.855 nan 8.150 nan 0.000 0.444 200 A N -1.390 121.325 122.820 -0.175 0.000 2.307 200 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 200 A C 1.453 179.039 177.584 0.004 0.000 1.228 200 A CA 0.419 52.424 52.037 -0.054 0.000 0.857 200 A CB -0.012 18.928 19.000 -0.099 0.000 0.897 200 A HN 0.344 nan 8.150 nan 0.000 0.495 201 E N -0.392 119.800 120.200 -0.013 0.000 2.447 201 E HA 0.193 4.543 4.350 -0.000 0.000 0.204 201 E C -0.198 176.406 176.600 0.007 0.000 0.977 201 E CA 0.409 56.807 56.400 -0.003 0.000 0.950 201 E CB 0.633 30.323 29.700 -0.016 0.000 0.975 201 E HN 0.402 nan 8.360 nan 0.000 0.496 202 S N -0.220 115.486 115.700 0.011 0.000 2.685 202 S HA 0.529 4.999 4.470 -0.000 0.000 0.282 202 S C -0.266 174.349 174.600 0.025 0.000 1.159 202 S CA -0.679 57.529 58.200 0.013 0.000 0.833 202 S CB 1.749 64.949 63.200 -0.000 0.000 1.151 202 S HN -0.017 nan 8.310 nan 0.000 0.485 203 I N 1.885 122.466 120.570 0.019 0.000 2.325 203 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 203 I C -0.954 175.169 176.117 0.010 0.000 1.019 203 I CA -0.073 61.240 61.300 0.021 0.000 1.302 203 I CB 0.443 38.452 38.000 0.016 0.000 1.401 203 I HN 0.383 nan 8.210 nan 0.000 0.485 204 I N 8.935 129.511 120.570 0.010 0.000 2.405 204 I HA 0.311 4.481 4.170 -0.000 0.000 0.280 204 I C -2.390 173.720 176.117 -0.012 0.000 1.027 204 I CA -1.972 59.323 61.300 -0.009 0.000 1.161 204 I CB 1.302 39.290 38.000 -0.021 0.000 1.300 204 I HN 0.222 nan 8.210 nan 0.000 0.463 205 P HA 0.188 nan 4.420 nan 0.000 0.271 205 P C -0.195 177.090 177.300 -0.025 0.000 1.216 205 P CA 0.209 63.301 63.100 -0.013 0.000 0.771 205 P CB 1.166 32.860 31.700 -0.010 0.000 0.864 206 T N 0.236 114.776 114.554 -0.024 0.000 2.637 206 T HA 0.509 4.858 4.350 -0.000 0.000 0.303 206 T C -0.853 173.831 174.700 -0.025 0.000 1.288 206 T CA -0.387 61.692 62.100 -0.035 0.000 1.040 206 T CB 0.302 69.134 68.868 -0.060 0.000 1.644 206 T HN 0.384 nan 8.240 nan 0.000 0.480 207 T N -0.321 114.216 114.554 -0.028 0.000 2.874 207 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 207 T C -0.195 174.492 174.700 -0.022 0.000 0.994 207 T CA -0.450 61.639 62.100 -0.019 0.000 1.015 207 T CB 1.265 70.125 68.868 -0.012 0.000 1.028 207 T HN 0.734 nan 8.240 nan 0.000 0.523 208 T N -0.388 114.159 114.554 -0.012 0.000 3.295 208 T HA 0.555 4.905 4.350 -0.000 0.000 0.331 208 T C 0.788 175.483 174.700 -0.008 0.000 1.142 208 T CA -0.127 61.968 62.100 -0.008 0.000 1.078 208 T CB 0.912 69.787 68.868 0.012 0.000 1.150 208 T HN 0.942 nan 8.240 nan 0.000 0.465 209 G N 1.735 110.529 108.800 -0.009 0.000 3.088 209 G HA2 0.400 4.360 3.960 -0.000 0.000 0.217 209 G HA3 0.400 4.360 3.960 -0.000 0.000 0.217 209 G C 1.531 176.421 174.900 -0.017 0.000 1.159 209 G CA 0.642 45.736 45.100 -0.011 0.000 0.760 209 G HN 0.932 nan 8.290 nan 0.000 0.550 210 A N 1.528 124.337 122.820 -0.017 0.000 1.908 210 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 210 A C 2.797 180.351 177.584 -0.050 0.000 1.181 210 A CA 2.254 54.271 52.037 -0.034 0.000 0.627 210 A CB -0.793 18.186 19.000 -0.035 0.000 0.818 210 A HN 0.755 nan 8.150 nan 0.000 0.445 211 A N -0.306 122.489 122.820 -0.042 0.000 1.917 211 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 211 A C 2.133 179.685 177.584 -0.053 0.000 1.182 211 A CA 2.133 54.141 52.037 -0.049 0.000 0.633 211 A CB -0.427 18.554 19.000 -0.032 0.000 0.819 211 A HN 0.598 nan 8.150 nan 0.000 0.448 212 K N -0.962 119.414 120.400 -0.040 0.000 2.211 212 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 212 K C 2.171 178.747 176.600 -0.040 0.000 1.052 212 K CA 0.669 56.933 56.287 -0.038 0.000 0.973 212 K CB -0.139 32.346 32.500 -0.026 0.000 0.766 212 K HN 0.389 nan 8.250 nan 0.000 0.466 213 A N 1.280 124.078 122.820 -0.037 0.000 2.070 213 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 213 A C 2.204 179.760 177.584 -0.047 0.000 1.159 213 A CA 0.995 53.012 52.037 -0.033 0.000 0.656 213 A CB -0.566 18.420 19.000 -0.022 0.000 0.800 213 A HN 0.047 nan 8.150 nan 0.000 0.453 214 V N -0.162 119.712 119.914 -0.066 0.000 2.568 214 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 214 V C 2.934 178.980 176.094 -0.080 0.000 1.072 214 V CA 1.704 63.952 62.300 -0.088 0.000 1.084 214 V CB -1.149 30.602 31.823 -0.121 0.000 0.676 214 V HN 0.618 nan 8.190 nan 0.000 0.469 215 A N -0.300 122.479 122.820 -0.069 0.000 2.019 215 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 215 A C 2.171 179.726 177.584 -0.049 0.000 1.164 215 A CA 1.455 53.454 52.037 -0.063 0.000 0.644 215 A CB -0.430 18.538 19.000 -0.053 0.000 0.805 215 A HN 0.543 nan 8.150 nan 0.000 0.449 216 L N -0.377 120.821 121.223 -0.042 0.000 2.141 216 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 216 L C 2.347 179.196 176.870 -0.035 0.000 1.094 216 L CA 1.423 56.242 54.840 -0.034 0.000 0.763 216 L CB -0.289 41.753 42.059 -0.029 0.000 0.908 216 L HN 0.465 nan 8.230 nan 0.000 0.437 217 V N -4.297 115.592 119.914 -0.043 0.000 3.565 217 V HA 0.179 4.299 4.120 -0.000 0.000 0.260 217 V C 0.876 176.945 176.094 -0.043 0.000 1.231 217 V CA 0.070 62.345 62.300 -0.042 0.000 1.100 217 V CB 0.248 32.042 31.823 -0.049 0.000 0.807 217 V HN 0.204 nan 8.190 nan 0.000 0.454 218 L N 0.916 122.106 121.223 -0.055 0.000 2.502 218 L HA 0.437 4.777 4.340 -0.000 0.000 0.249 218 L C -1.971 174.859 176.870 -0.067 0.000 1.446 218 L CA -1.289 53.516 54.840 -0.059 0.000 0.887 218 L CB 1.816 43.823 42.059 -0.086 0.000 1.126 218 L HN 0.019 nan 8.230 nan 0.000 0.509 219 P HA -0.222 nan 4.420 nan 0.000 0.217 219 P C 1.022 178.294 177.300 -0.048 0.000 1.148 219 P CA 1.400 64.477 63.100 -0.038 0.000 0.834 219 P CB 0.293 31.982 31.700 -0.018 0.000 0.783 220 E N -0.870 119.301 120.200 -0.050 0.000 2.333 220 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 220 E C 1.431 177.934 176.600 -0.162 0.000 1.007 220 E CA 0.672 57.039 56.400 -0.055 0.000 0.845 220 E CB -0.426 29.298 29.700 0.040 0.000 0.766 220 E HN 0.361 nan 8.360 nan 0.000 0.507 221 L N 0.786 121.888 121.223 -0.201 0.000 2.592 221 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 221 L C 0.986 177.784 176.870 -0.120 0.000 1.127 221 L CA -0.183 54.528 54.840 -0.216 0.000 0.884 221 L CB -0.071 41.845 42.059 -0.239 0.000 1.065 221 L HN -0.060 nan 8.230 nan 0.000 0.457 222 K N 1.249 121.598 120.400 -0.085 0.000 2.491 222 K HA 0.071 4.391 4.320 -0.000 0.000 0.279 222 K C 1.209 177.781 176.600 -0.047 0.000 1.026 222 K CA 0.983 57.236 56.287 -0.056 0.000 1.070 222 K CB 0.235 32.711 32.500 -0.039 0.000 0.887 222 K HN 0.246 nan 8.250 nan 0.000 0.481 223 G N 3.707 112.483 108.800 -0.040 0.000 2.184 223 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 223 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 223 G C 0.636 175.517 174.900 -0.031 0.000 0.975 223 G CA 0.744 45.826 45.100 -0.030 0.000 0.642 223 G HN 0.745 nan 8.290 nan 0.000 0.536 224 K N -0.813 119.559 120.400 -0.046 0.000 2.352 224 K HA 0.410 4.729 4.320 -0.000 0.000 0.194 224 K C 0.881 177.459 176.600 -0.038 0.000 1.038 224 K CA 0.271 56.533 56.287 -0.042 0.000 1.023 224 K CB 0.421 32.882 32.500 -0.065 0.000 0.840 224 K HN 0.386 nan 8.250 nan 0.000 0.519 225 L N 0.814 122.010 121.223 -0.046 0.000 2.354 225 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 225 L C -0.520 176.332 176.870 -0.030 0.000 1.005 225 L CA -1.036 53.780 54.840 -0.039 0.000 0.819 225 L CB 1.610 43.634 42.059 -0.058 0.000 1.311 225 L HN -0.046 nan 8.230 nan 0.000 0.423 226 N N 0.071 118.758 118.700 -0.021 0.000 2.284 226 N HA 0.812 5.552 4.740 -0.000 0.000 0.289 226 N C -1.071 174.432 175.510 -0.012 0.000 1.179 226 N CA -0.247 52.794 53.050 -0.016 0.000 0.774 226 N CB 2.985 41.467 38.487 -0.010 0.000 1.548 226 N HN 0.793 nan 8.380 nan 0.000 0.473 227 G N -0.031 108.764 108.800 -0.009 0.000 2.576 227 G HA2 0.616 4.575 3.960 -0.000 0.000 0.290 227 G HA3 0.616 4.575 3.960 -0.000 0.000 0.290 227 G C -1.228 173.672 174.900 0.000 0.000 1.442 227 G CA -0.582 44.516 45.100 -0.003 0.000 0.792 227 G HN 0.592 nan 8.290 nan 0.000 0.491 228 M N -0.624 118.980 119.600 0.007 0.000 2.779 228 M HA 0.932 5.412 4.480 -0.000 0.000 0.277 228 M C -0.899 175.412 176.300 0.018 0.000 1.284 228 M CA -1.146 54.158 55.300 0.006 0.000 0.801 228 M CB 1.992 34.593 32.600 0.003 0.000 1.712 228 M HN 1.421 nan 8.290 nan 0.000 0.453 229 A N 1.419 124.247 122.820 0.013 0.000 2.469 229 A HA 0.915 5.235 4.320 -0.000 0.000 0.299 229 A C -1.166 176.430 177.584 0.020 0.000 1.098 229 A CA -0.837 51.217 52.037 0.028 0.000 0.737 229 A CB 2.118 21.124 19.000 0.011 0.000 1.312 229 A HN 0.856 nan 8.150 nan 0.000 0.414 230 M N 2.787 122.411 119.600 0.040 0.000 2.007 230 M HA 0.313 4.793 4.480 -0.000 0.000 0.285 230 M C -0.695 175.637 176.300 0.053 0.000 0.893 230 M CA -0.459 54.860 55.300 0.032 0.000 0.925 230 M CB 1.010 33.626 32.600 0.026 0.000 1.568 230 M HN 0.607 nan 8.290 nan 0.000 0.414 231 R N 2.040 122.565 120.500 0.042 0.000 2.442 231 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 231 R C -0.025 176.324 176.300 0.081 0.000 1.069 231 R CA -0.142 56.002 56.100 0.073 0.000 1.022 231 R CB 0.596 30.924 30.300 0.047 0.000 0.976 231 R HN 0.586 nan 8.270 nan 0.000 0.443 232 V N 0.438 120.413 119.914 0.103 0.000 3.126 232 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 232 V C -2.436 173.751 176.094 0.156 0.000 1.138 232 V CA -2.693 59.665 62.300 0.096 0.000 1.034 232 V CB 2.433 34.290 31.823 0.057 0.000 1.075 232 V HN 0.446 nan 8.190 nan 0.000 0.442 233 P HA 0.229 nan 4.420 nan 0.000 0.231 233 P C -0.380 176.997 177.300 0.128 0.000 1.756 233 P CA 0.438 63.685 63.100 0.245 0.000 0.990 233 P CB -0.779 31.017 31.700 0.160 0.000 1.973 234 T N -2.560 111.948 114.554 -0.076 0.000 2.886 234 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 234 T C -2.251 172.024 174.700 -0.708 0.000 1.012 234 T CA -2.444 59.519 62.100 -0.228 0.000 0.982 234 T CB 2.457 71.242 68.868 -0.138 0.000 1.018 234 T HN -0.139 nan 8.240 nan 0.000 0.451 235 P HA 0.091 nan 4.420 nan 0.000 0.231 235 P C -0.021 177.008 177.300 -0.451 0.000 1.168 235 P CA 0.557 63.202 63.100 -0.758 0.000 0.779 235 P CB 0.136 31.672 31.700 -0.274 0.000 0.844 236 N N -1.720 116.787 118.700 -0.320 0.000 3.265 236 N HA 0.331 5.071 4.740 -0.000 0.000 0.235 236 N C -1.986 173.417 175.510 -0.179 0.000 1.343 236 N CA -0.317 52.606 53.050 -0.212 0.000 0.904 236 N CB 1.118 39.509 38.487 -0.160 0.000 1.492 236 N HN -0.273 nan 8.380 nan 0.000 0.504 237 V N 0.224 120.024 119.914 -0.190 0.000 3.256 237 V HA -0.033 4.087 4.120 -0.000 0.000 0.469 237 V C -0.780 175.133 176.094 -0.301 0.000 0.682 237 V CA 0.099 62.291 62.300 -0.180 0.000 2.010 237 V CB -1.227 30.564 31.823 -0.053 0.000 2.471 237 V HN 0.823 nan 8.190 nan 0.000 0.498 238 S N 2.056 117.430 115.700 -0.543 0.000 2.697 238 S HA 0.940 5.410 4.470 -0.000 0.000 0.289 238 S C -0.654 173.676 174.600 -0.450 0.000 1.149 238 S CA -0.264 57.516 58.200 -0.700 0.000 0.850 238 S CB 2.542 64.899 63.200 -1.405 0.000 1.151 238 S HN 1.853 nan 8.310 nan 0.000 0.491 239 V N 1.349 121.136 119.914 -0.211 0.000 2.777 239 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 239 V C -1.425 174.714 176.094 0.076 0.000 1.112 239 V CA -0.444 61.791 62.300 -0.108 0.000 0.917 239 V CB 1.755 33.202 31.823 -0.627 0.000 1.018 239 V HN 0.685 nan 8.190 nan 0.000 0.426 240 V N 5.187 125.183 119.914 0.138 0.000 2.509 240 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 240 V C -0.457 175.643 176.094 0.010 0.000 1.047 240 V CA -0.180 62.188 62.300 0.112 0.000 0.952 240 V CB 1.796 33.707 31.823 0.147 0.000 0.988 240 V HN 0.981 nan 8.190 nan 0.000 0.469 241 D N 4.292 124.704 120.400 0.020 0.000 2.454 241 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 241 D C -1.100 175.228 176.300 0.045 0.000 1.129 241 D CA -0.366 53.625 54.000 -0.014 0.000 0.877 241 D CB 1.434 42.206 40.800 -0.046 0.000 1.082 241 D HN 0.328 nan 8.370 nan 0.000 0.537 242 L N 4.471 125.750 121.223 0.093 0.000 2.296 242 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 242 L C -1.426 175.490 176.870 0.077 0.000 1.023 242 L CA -0.599 54.316 54.840 0.126 0.000 0.812 242 L CB 1.698 43.928 42.059 0.286 0.000 1.223 242 L HN 0.206 nan 8.230 nan 0.000 0.421 243 V N 5.055 125.000 119.914 0.051 0.000 2.448 243 V HA 0.947 5.067 4.120 -0.000 0.000 0.295 243 V C -0.065 176.053 176.094 0.040 0.000 1.025 243 V CA -0.077 62.243 62.300 0.033 0.000 0.859 243 V CB 1.080 32.911 31.823 0.014 0.000 0.988 243 V HN 1.012 nan 8.190 nan 0.000 0.431 244 A N 3.803 126.649 122.820 0.044 0.000 2.594 244 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 244 A C -1.025 176.584 177.584 0.041 0.000 1.071 244 A CA -0.683 51.383 52.037 0.048 0.000 0.685 244 A CB 1.732 20.776 19.000 0.075 0.000 1.285 244 A HN 0.591 nan 8.150 nan 0.000 0.405 245 E N 0.793 121.017 120.200 0.040 0.000 2.200 245 E HA 0.497 4.847 4.350 -0.000 0.000 0.283 245 E C -1.146 175.488 176.600 0.057 0.000 1.015 245 E CA -0.346 56.075 56.400 0.035 0.000 0.819 245 E CB 1.450 31.167 29.700 0.028 0.000 1.081 245 E HN 0.428 nan 8.360 nan 0.000 0.397 246 L N 2.298 123.552 121.223 0.052 0.000 2.352 246 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 246 L C 1.582 178.494 176.870 0.070 0.000 1.034 246 L CA 0.029 54.919 54.840 0.083 0.000 0.806 246 L CB 0.852 42.955 42.059 0.075 0.000 1.244 246 L HN 0.534 nan 8.230 nan 0.000 0.447 247 E N 0.334 120.589 120.200 0.091 0.000 2.112 247 E HA -0.015 4.334 4.350 -0.000 0.000 0.190 247 E C -0.191 176.446 176.600 0.061 0.000 0.979 247 E CA 0.855 57.295 56.400 0.067 0.000 0.814 247 E CB 0.262 30.000 29.700 0.063 0.000 0.762 247 E HN 0.424 nan 8.360 nan 0.000 0.460 248 K N 1.327 121.782 120.400 0.091 0.000 2.098 248 K HA 0.198 4.518 4.320 -0.000 0.000 0.258 248 K C -0.340 176.278 176.600 0.031 0.000 0.973 248 K CA -0.383 55.953 56.287 0.082 0.000 0.898 248 K CB 1.575 34.169 32.500 0.156 0.000 1.057 248 K HN -0.067 nan 8.250 nan 0.000 0.447 249 E N 2.363 122.568 120.200 0.010 0.000 2.223 249 E HA 0.176 4.526 4.350 -0.000 0.000 0.282 249 E C -0.667 175.892 176.600 -0.068 0.000 1.046 249 E CA -0.633 55.749 56.400 -0.029 0.000 0.857 249 E CB 0.706 30.398 29.700 -0.015 0.000 1.055 249 E HN 0.405 nan 8.360 nan 0.000 0.409 250 V N 1.025 120.854 119.914 -0.142 0.000 3.156 250 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 250 V C -0.210 175.787 176.094 -0.162 0.000 1.208 250 V CA -0.383 61.785 62.300 -0.220 0.000 1.063 250 V CB 1.534 33.029 31.823 -0.546 0.000 1.098 250 V HN 0.774 nan 8.190 nan 0.000 0.452 251 T N -2.447 112.015 114.554 -0.153 0.000 2.924 251 T HA 0.597 4.947 4.350 -0.000 0.000 0.291 251 T C 0.752 175.390 174.700 -0.104 0.000 1.045 251 T CA -0.030 62.012 62.100 -0.097 0.000 1.015 251 T CB 1.518 70.354 68.868 -0.053 0.000 1.103 251 T HN 0.705 nan 8.240 nan 0.000 0.496 252 V N 1.348 121.222 119.914 -0.066 0.000 2.287 252 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 252 V C 2.670 178.754 176.094 -0.017 0.000 1.053 252 V CA 2.167 64.440 62.300 -0.046 0.000 1.027 252 V CB -1.057 30.751 31.823 -0.025 0.000 0.646 252 V HN 0.904 nan 8.190 nan 0.000 0.447 253 E N 0.079 120.275 120.200 -0.006 0.000 2.085 253 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 253 E C 2.178 178.791 176.600 0.022 0.000 0.994 253 E CA 1.614 58.025 56.400 0.018 0.000 0.801 253 E CB -0.326 29.382 29.700 0.013 0.000 0.743 253 E HN 0.769 nan 8.360 nan 0.000 0.453 254 E N 0.272 120.471 120.200 -0.001 0.000 2.072 254 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 254 E C 1.906 178.558 176.600 0.087 0.000 0.985 254 E CA 1.165 57.584 56.400 0.032 0.000 0.801 254 E CB 0.122 29.815 29.700 -0.011 0.000 0.750 254 E HN 0.097 nan 8.360 nan 0.000 0.452 255 V N 1.907 121.805 119.914 -0.026 0.000 2.295 255 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 255 V C 2.108 178.291 176.094 0.149 0.000 1.049 255 V CA 1.934 64.262 62.300 0.048 0.000 1.024 255 V CB -0.664 31.111 31.823 -0.080 0.000 0.648 255 V HN 0.330 nan 8.190 nan 0.000 0.447 256 N N 0.411 119.176 118.700 0.109 0.000 2.188 256 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 256 N C 1.867 177.387 175.510 0.016 0.000 1.018 256 N CA 1.564 54.717 53.050 0.171 0.000 0.858 256 N CB -0.487 38.151 38.487 0.250 0.000 0.989 256 N HN 0.487 nan 8.380 nan 0.000 0.426 257 A N 0.873 123.700 122.820 0.011 0.000 1.902 257 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 257 A C 2.342 179.899 177.584 -0.046 0.000 1.181 257 A CA 1.924 53.929 52.037 -0.052 0.000 0.623 257 A CB -0.780 18.222 19.000 0.004 0.000 0.818 257 A HN 0.312 nan 8.150 nan 0.000 0.443 258 A N -0.359 122.498 122.820 0.062 0.000 1.898 258 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 258 A C 2.171 179.764 177.584 0.016 0.000 1.181 258 A CA 1.412 53.483 52.037 0.056 0.000 0.620 258 A CB -0.554 18.541 19.000 0.158 0.000 0.819 258 A HN 0.464 nan 8.150 nan 0.000 0.442 259 L N -0.689 120.563 121.223 0.048 0.000 2.056 259 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 259 L C 2.637 179.468 176.870 -0.064 0.000 1.078 259 L CA 1.905 56.781 54.840 0.059 0.000 0.749 259 L CB -0.412 41.744 42.059 0.161 0.000 0.901 259 L HN 0.469 nan 8.230 nan 0.000 0.433 260 K N 0.447 120.629 120.400 -0.363 0.000 2.026 260 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 260 K C 2.162 178.621 176.600 -0.234 0.000 1.048 260 K CA 1.429 57.356 56.287 -0.601 0.000 0.929 260 K CB -0.127 31.753 32.500 -1.033 0.000 0.713 260 K HN 0.247 nan 8.250 nan 0.000 0.439 261 A N 1.025 123.747 122.820 -0.164 0.000 1.908 261 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 261 A C 2.334 179.888 177.584 -0.050 0.000 1.181 261 A CA 2.030 54.014 52.037 -0.088 0.000 0.627 261 A CB -0.882 18.079 19.000 -0.066 0.000 0.818 261 A HN 0.516 nan 8.150 nan 0.000 0.445 262 A N -0.280 122.520 122.820 -0.035 0.000 1.898 262 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 262 A C 2.492 180.084 177.584 0.012 0.000 1.181 262 A CA 1.996 54.030 52.037 -0.005 0.000 0.620 262 A CB -0.972 18.039 19.000 0.017 0.000 0.819 262 A HN 1.078 nan 8.150 nan 0.000 0.442 263 A N -0.077 122.756 122.820 0.021 0.000 1.972 263 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 263 A C 1.806 179.410 177.584 0.033 0.000 1.169 263 A CA 1.568 53.636 52.037 0.052 0.000 0.635 263 A CB -0.409 18.653 19.000 0.103 0.000 0.810 263 A HN 0.651 nan 8.150 nan 0.000 0.446 264 E N -0.907 119.296 120.200 0.004 0.000 2.474 264 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 264 E C 1.373 177.973 176.600 -0.000 0.000 1.041 264 E CA 0.201 56.603 56.400 0.003 0.000 0.874 264 E CB 0.218 29.910 29.700 -0.013 0.000 0.914 264 E HN 0.565 nan 8.360 nan 0.000 0.498 265 G N 1.829 110.627 108.800 -0.003 0.000 3.110 265 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.207 265 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.207 265 G C 0.952 175.853 174.900 0.001 0.000 1.841 265 G CA 0.206 45.304 45.100 -0.004 0.000 0.751 265 G HN 0.190 nan 8.290 nan 0.000 0.771 266 E N 0.169 120.367 120.200 -0.003 0.000 2.169 266 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 266 E C 1.722 178.324 176.600 0.003 0.000 1.016 266 E CA 1.397 57.796 56.400 -0.001 0.000 0.817 266 E CB -0.333 29.363 29.700 -0.007 0.000 0.736 266 E HN 0.328 nan 8.360 nan 0.000 0.462 267 L N 0.687 121.917 121.223 0.011 0.000 2.818 267 L HA 0.210 4.550 4.340 -0.000 0.000 0.243 267 L C 0.712 177.597 176.870 0.025 0.000 1.185 267 L CA -0.545 54.306 54.840 0.018 0.000 0.988 267 L CB 0.177 42.255 42.059 0.032 0.000 1.292 267 L HN 0.019 nan 8.230 nan 0.000 0.519 268 K N 1.044 121.456 120.400 0.021 0.000 2.530 268 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 268 K C 1.262 177.876 176.600 0.024 0.000 1.004 268 K CA 1.213 57.516 56.287 0.025 0.000 1.071 268 K CB 0.280 32.791 32.500 0.019 0.000 0.876 268 K HN 0.282 nan 8.250 nan 0.000 0.487 269 G N 3.646 112.464 108.800 0.029 0.000 2.299 269 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 269 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 269 G C 0.802 175.717 174.900 0.025 0.000 1.027 269 G CA 0.370 45.484 45.100 0.022 0.000 0.619 269 G HN 0.619 nan 8.290 nan 0.000 0.513 270 I N -0.456 120.132 120.570 0.030 0.000 2.947 270 I HA 0.384 4.554 4.170 -0.000 0.000 0.263 270 I C 0.838 176.991 176.117 0.061 0.000 1.130 270 I CA 0.223 61.543 61.300 0.033 0.000 1.448 270 I CB 0.243 38.251 38.000 0.014 0.000 1.222 270 I HN 0.187 nan 8.210 nan 0.000 0.453 271 L N 1.138 122.404 121.223 0.072 0.000 2.322 271 L HA 0.745 5.085 4.340 -0.000 0.000 0.281 271 L C -0.295 176.646 176.870 0.117 0.000 1.014 271 L CA -0.252 54.653 54.840 0.108 0.000 0.815 271 L CB 1.264 43.394 42.059 0.118 0.000 1.247 271 L HN 0.053 nan 8.230 nan 0.000 0.421 272 A N 4.004 126.911 122.820 0.145 0.000 2.346 272 A HA 0.729 5.049 4.320 -0.000 0.000 0.313 272 A C -1.952 175.770 177.584 0.231 0.000 1.140 272 A CA -0.457 51.681 52.037 0.168 0.000 0.826 272 A CB 1.113 20.209 19.000 0.161 0.000 1.332 272 A HN 0.728 nan 8.150 nan 0.000 0.457 273 Y N 0.274 120.623 120.300 0.082 0.000 2.386 273 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 273 Y C -0.364 175.591 175.900 0.091 0.000 1.002 273 Y CA -0.262 57.882 58.100 0.073 0.000 1.068 273 Y CB 1.999 40.489 38.460 0.050 0.000 1.203 273 Y HN 0.764 nan 8.280 nan 0.000 0.443 274 S N 4.387 119.863 115.700 -0.375 0.000 2.571 274 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 274 S C -0.616 173.774 174.600 -0.350 0.000 1.128 274 S CA -0.598 57.469 58.200 -0.222 0.000 0.970 274 S CB 1.184 64.412 63.200 0.048 0.000 1.039 274 S HN 0.868 nan 8.310 nan 0.000 0.485 275 E N 1.987 122.059 120.200 -0.214 0.000 2.501 275 E HA 0.157 4.507 4.350 -0.000 0.000 0.200 275 E C -0.428 176.147 176.600 -0.043 0.000 1.016 275 E CA -0.187 56.131 56.400 -0.135 0.000 0.921 275 E CB 0.466 30.138 29.700 -0.046 0.000 1.034 275 E HN 0.531 nan 8.360 nan 0.000 0.468 276 E N 2.335 122.520 120.200 -0.025 0.000 2.249 276 E HA 0.140 4.489 4.350 -0.000 0.000 0.280 276 E C -2.159 174.458 176.600 0.029 0.000 1.016 276 E CA -2.402 53.994 56.400 -0.007 0.000 0.830 276 E CB 1.096 30.777 29.700 -0.031 0.000 1.081 276 E HN -0.012 nan 8.360 nan 0.000 0.395 277 P HA 0.182 nan 4.420 nan 0.000 0.238 277 P C -0.358 176.973 177.300 0.050 0.000 1.794 277 P CA 0.101 63.234 63.100 0.055 0.000 1.088 277 P CB -0.013 31.707 31.700 0.033 0.000 1.923 278 L N 2.171 123.442 121.223 0.079 0.000 2.416 278 L HA 0.653 4.993 4.340 -0.000 0.000 0.263 278 L C 0.981 177.879 176.870 0.046 0.000 1.065 278 L CA -1.258 53.575 54.840 -0.012 0.000 0.798 278 L CB 1.355 43.318 42.059 -0.161 0.000 1.267 278 L HN 0.052 nan 8.230 nan 0.000 0.467 279 V N -3.302 116.542 119.914 -0.116 0.000 3.126 279 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 279 V C 0.889 176.742 176.094 -0.400 0.000 1.138 279 V CA -0.044 62.210 62.300 -0.077 0.000 1.034 279 V CB 1.378 33.207 31.823 0.011 0.000 1.075 279 V HN 0.903 nan 8.190 nan 0.000 0.442 280 S N 0.489 116.043 115.700 -0.244 0.000 2.380 280 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 280 S C 1.777 176.266 174.600 -0.186 0.000 1.043 280 S CA 1.748 59.805 58.200 -0.239 0.000 1.038 280 S CB -0.738 62.529 63.200 0.111 0.000 0.872 280 S HN 0.797 nan 8.310 nan 0.000 0.456 281 R N 1.626 122.044 120.500 -0.138 0.000 2.159 281 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 281 R C 1.534 177.725 176.300 -0.181 0.000 1.131 281 R CA 1.396 57.420 56.100 -0.127 0.000 0.982 281 R CB -1.064 29.177 30.300 -0.098 0.000 0.868 281 R HN 0.599 nan 8.270 nan 0.000 0.453 282 D N -0.721 119.513 120.400 -0.277 0.000 2.310 282 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 282 D C 0.976 176.938 176.300 -0.564 0.000 0.965 282 D CA 0.983 54.737 54.000 -0.410 0.000 0.879 282 D CB -0.019 40.474 40.800 -0.511 0.000 0.921 282 D HN 0.311 nan 8.370 nan 0.000 0.510 283 Y N 0.017 120.108 120.300 -0.348 0.000 2.458 283 Y HA 0.120 4.670 4.550 -0.000 0.000 0.256 283 Y C 0.622 176.442 175.900 -0.133 0.000 1.159 283 Y CA -0.654 57.288 58.100 -0.264 0.000 1.261 283 Y CB -0.018 38.229 38.460 -0.355 0.000 1.119 283 Y HN -0.226 nan 8.280 nan 0.000 0.524 284 N N 0.967 119.650 118.700 -0.027 0.000 2.438 284 N HA 0.258 4.997 4.740 -0.000 0.000 0.267 284 N C 0.961 176.506 175.510 0.059 0.000 1.222 284 N CA 1.513 54.578 53.050 0.025 0.000 0.930 284 N CB 0.377 38.848 38.487 -0.026 0.000 1.083 284 N HN 0.513 nan 8.380 nan 0.000 0.476 285 G N 1.464 110.338 108.800 0.123 0.000 2.179 285 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 285 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 285 G C 0.184 175.085 174.900 0.001 0.000 0.990 285 G CA 0.154 45.295 45.100 0.069 0.000 0.646 285 G HN 0.818 nan 8.290 nan 0.000 0.517 286 S N 0.843 116.562 115.700 0.032 0.000 2.537 286 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 286 S C 1.849 176.430 174.600 -0.031 0.000 1.299 286 S CA 1.409 59.627 58.200 0.030 0.000 1.067 286 S CB 0.830 64.128 63.200 0.164 0.000 0.864 286 S HN 1.208 nan 8.310 nan 0.000 0.494 287 T N 1.854 116.329 114.554 -0.131 0.000 3.044 287 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 287 T C 0.834 175.461 174.700 -0.121 0.000 1.081 287 T CA 0.363 62.277 62.100 -0.311 0.000 1.040 287 T CB -0.622 67.886 68.868 -0.600 0.000 0.962 287 T HN 0.626 nan 8.240 nan 0.000 0.506 288 V N 0.079 119.986 119.914 -0.012 0.000 3.133 288 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 288 V C 1.225 177.373 176.094 0.090 0.000 1.084 288 V CA -0.338 61.987 62.300 0.043 0.000 1.089 288 V CB 0.995 32.863 31.823 0.075 0.000 1.073 288 V HN 0.210 nan 8.190 nan 0.000 0.477 289 S N 0.580 116.333 115.700 0.088 0.000 2.470 289 S HA 0.161 4.631 4.470 -0.000 0.000 0.225 289 S C 0.790 175.460 174.600 0.117 0.000 1.006 289 S CA 0.924 59.185 58.200 0.102 0.000 0.934 289 S CB -0.054 63.179 63.200 0.054 0.000 0.778 289 S HN 1.100 nan 8.310 nan 0.000 0.517 290 S N 0.347 116.126 115.700 0.132 0.000 2.548 290 S HA 0.461 4.931 4.470 -0.000 0.000 0.278 290 S C -1.541 173.151 174.600 0.155 0.000 1.150 290 S CA -0.538 57.754 58.200 0.154 0.000 0.907 290 S CB 1.535 64.837 63.200 0.170 0.000 1.108 290 S HN 0.031 nan 8.310 nan 0.000 0.459 291 T N 5.262 119.899 114.554 0.139 0.000 2.847 291 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 291 T C -0.273 174.468 174.700 0.068 0.000 0.998 291 T CA -0.536 61.645 62.100 0.135 0.000 0.967 291 T CB 0.481 69.465 68.868 0.192 0.000 0.954 291 T HN 0.568 nan 8.240 nan 0.000 0.441 292 I N 3.273 123.862 120.570 0.031 0.000 2.598 292 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 292 I C 0.970 177.025 176.117 -0.104 0.000 1.140 292 I CA 0.023 61.270 61.300 -0.090 0.000 1.420 292 I CB 0.136 38.126 38.000 -0.016 0.000 1.387 292 I HN 0.711 nan 8.210 nan 0.000 0.553 293 D N 6.718 127.042 120.400 -0.126 0.000 2.522 293 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 293 D C 1.053 177.272 176.300 -0.135 0.000 1.149 293 D CA -0.152 53.821 54.000 -0.044 0.000 0.981 293 D CB 1.031 41.794 40.800 -0.062 0.000 1.041 293 D HN 0.667 nan 8.370 nan 0.000 0.518 294 A N 4.077 126.753 122.820 -0.240 0.000 1.917 294 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 294 A C 2.251 179.778 177.584 -0.094 0.000 1.182 294 A CA 0.980 52.884 52.037 -0.222 0.000 0.633 294 A CB -0.417 18.289 19.000 -0.489 0.000 0.819 294 A HN 0.693 nan 8.150 nan 0.000 0.448 295 L N -0.335 120.844 121.223 -0.073 0.000 2.261 295 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 295 L C 2.312 179.163 176.870 -0.031 0.000 1.114 295 L CA 1.318 56.140 54.840 -0.030 0.000 0.777 295 L CB -0.268 41.788 42.059 -0.006 0.000 0.910 295 L HN 0.311 nan 8.230 nan 0.000 0.440 296 S N -1.661 114.008 115.700 -0.052 0.000 2.558 296 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 296 S C 0.888 175.446 174.600 -0.069 0.000 0.975 296 S CA 0.025 58.186 58.200 -0.065 0.000 0.912 296 S CB -0.092 63.046 63.200 -0.103 0.000 0.776 296 S HN 0.345 nan 8.310 nan 0.000 0.526 297 T N 3.032 117.548 114.554 -0.064 0.000 2.934 297 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 297 T C -0.307 174.368 174.700 -0.042 0.000 1.042 297 T CA 0.731 62.799 62.100 -0.054 0.000 1.145 297 T CB 0.214 69.065 68.868 -0.028 0.000 0.982 297 T HN 0.265 nan 8.240 nan 0.000 0.544 298 M N 3.305 122.878 119.600 -0.045 0.000 2.484 298 M HA 0.607 5.086 4.480 -0.000 0.000 0.289 298 M C -2.066 174.208 176.300 -0.043 0.000 1.206 298 M CA -0.735 54.542 55.300 -0.039 0.000 0.892 298 M CB 1.898 34.477 32.600 -0.036 0.000 1.712 298 M HN 0.374 nan 8.290 nan 0.000 0.462 299 V N 4.898 124.786 119.914 -0.042 0.000 2.733 299 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 299 V C -0.905 175.166 176.094 -0.038 0.000 1.084 299 V CA -0.615 61.656 62.300 -0.049 0.000 0.905 299 V CB 2.254 34.034 31.823 -0.071 0.000 1.010 299 V HN 0.774 nan 8.190 nan 0.000 0.424 300 I N 3.050 123.599 120.570 -0.034 0.000 2.433 300 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 300 I C 0.230 176.331 176.117 -0.026 0.000 1.001 300 I CA -0.387 60.898 61.300 -0.026 0.000 1.119 300 I CB 1.798 39.787 38.000 -0.019 0.000 1.289 300 I HN 0.673 nan 8.210 nan 0.000 0.438 301 D N 4.422 124.808 120.400 -0.023 0.000 3.070 301 D HA -0.214 4.426 4.640 -0.000 0.000 0.220 301 D C 1.229 177.512 176.300 -0.028 0.000 1.176 301 D CA 1.726 55.714 54.000 -0.021 0.000 0.924 301 D CB -0.977 39.814 40.800 -0.015 0.000 1.124 301 D HN 1.151 nan 8.370 nan 0.000 0.411 302 G N -0.641 108.135 108.800 -0.040 0.000 2.166 302 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.260 302 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.260 302 G C 1.157 176.021 174.900 -0.061 0.000 0.986 302 G CA 1.181 46.246 45.100 -0.058 0.000 0.683 302 G HN 0.414 nan 8.290 nan 0.000 0.527 303 K N -1.312 119.062 120.400 -0.043 0.000 2.443 303 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 303 K C 1.168 177.754 176.600 -0.024 0.000 1.278 303 K CA 0.333 56.602 56.287 -0.030 0.000 0.925 303 K CB 0.255 32.748 32.500 -0.012 0.000 1.225 303 K HN 0.529 nan 8.250 nan 0.000 0.514 304 M N 2.023 121.609 119.600 -0.023 0.000 2.180 304 M HA 0.276 4.756 4.480 -0.000 0.000 0.350 304 M C -1.114 175.171 176.300 -0.025 0.000 1.125 304 M CA -0.395 54.896 55.300 -0.014 0.000 1.031 304 M CB 1.472 34.066 32.600 -0.009 0.000 1.623 304 M HN -0.195 nan 8.290 nan 0.000 0.451 305 V N 5.462 125.367 119.914 -0.015 0.000 2.769 305 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 305 V C -1.397 174.695 176.094 -0.004 0.000 1.061 305 V CA -0.674 61.613 62.300 -0.023 0.000 0.931 305 V CB 2.297 34.099 31.823 -0.034 0.000 1.010 305 V HN 0.945 nan 8.190 nan 0.000 0.433 306 K N 4.641 125.029 120.400 -0.020 0.000 2.413 306 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 306 K C -2.059 174.510 176.600 -0.051 0.000 0.946 306 K CA -0.511 55.763 56.287 -0.023 0.000 0.823 306 K CB 1.954 34.433 32.500 -0.034 0.000 1.109 306 K HN 0.539 nan 8.250 nan 0.000 0.427 307 V N 4.570 124.446 119.914 -0.064 0.000 2.531 307 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 307 V C -0.750 175.188 176.094 -0.260 0.000 1.034 307 V CA -0.896 61.292 62.300 -0.188 0.000 0.865 307 V CB 1.911 33.580 31.823 -0.256 0.000 0.995 307 V HN 0.546 nan 8.190 nan 0.000 0.424 308 V N 3.472 123.202 119.914 -0.308 0.000 2.459 308 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 308 V C -0.016 175.828 176.094 -0.415 0.000 1.029 308 V CA -0.258 61.846 62.300 -0.328 0.000 0.874 308 V CB 1.881 33.513 31.823 -0.318 0.000 0.985 308 V HN 0.849 nan 8.190 nan 0.000 0.438 309 S N 3.786 119.270 115.700 -0.359 0.000 2.571 309 S HA 0.624 5.094 4.470 -0.000 0.000 0.284 309 S C -1.301 173.207 174.600 -0.154 0.000 1.128 309 S CA -0.605 57.444 58.200 -0.252 0.000 0.970 309 S CB 0.759 63.892 63.200 -0.112 0.000 1.039 309 S HN 0.551 nan 8.310 nan 0.000 0.485 310 W N 3.975 125.170 121.300 -0.176 0.000 2.237 310 W HA 0.580 5.240 4.660 -0.000 0.000 0.335 310 W C -0.429 176.098 176.519 0.014 0.000 1.230 310 W CA -0.244 56.944 57.345 -0.260 0.000 1.253 310 W CB 0.704 29.561 29.460 -1.006 0.000 1.129 310 W HN 0.668 nan 8.180 nan 0.000 0.590 311 Y N -0.317 120.048 120.300 0.108 0.000 2.376 311 Y HA 0.204 4.753 4.550 -0.000 0.000 0.321 311 Y C -1.150 174.797 175.900 0.079 0.000 1.189 311 Y CA -2.188 55.962 58.100 0.082 0.000 1.069 311 Y CB 0.339 38.840 38.460 0.069 0.000 1.292 311 Y HN 0.356 nan 8.280 nan 0.000 0.430 312 D N 4.558 125.046 120.400 0.147 0.000 2.359 312 D HA 0.014 4.654 4.640 -0.000 0.000 0.250 312 D C 0.767 177.125 176.300 0.096 0.000 1.264 312 D CA 0.227 54.268 54.000 0.069 0.000 0.911 312 D CB 0.526 41.401 40.800 0.125 0.000 1.056 312 D HN 0.839 nan 8.370 nan 0.000 0.499 313 N N 3.540 122.202 118.700 -0.065 0.000 2.258 313 N HA -0.223 4.517 4.740 -0.000 0.000 0.187 313 N C 0.787 176.388 175.510 0.152 0.000 1.012 313 N CA 1.122 54.208 53.050 0.060 0.000 0.870 313 N CB 0.031 38.423 38.487 -0.157 0.000 0.977 313 N HN 0.577 nan 8.380 nan 0.000 0.434 314 E N 0.110 120.394 120.200 0.140 0.000 2.057 314 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 314 E C 1.731 178.438 176.600 0.179 0.000 0.969 314 E CA 1.187 57.691 56.400 0.173 0.000 0.812 314 E CB -0.036 29.794 29.700 0.217 0.000 0.777 314 E HN 0.357 nan 8.360 nan 0.000 0.455 315 T N 0.614 115.252 114.554 0.140 0.000 2.732 315 T HA -0.089 4.261 4.350 -0.000 0.000 0.261 315 T C 1.981 176.821 174.700 0.234 0.000 1.040 315 T CA 1.196 63.378 62.100 0.137 0.000 1.145 315 T CB -0.701 68.190 68.868 0.038 0.000 0.866 315 T HN 0.316 nan 8.240 nan 0.000 0.427 316 G N 0.198 109.110 108.800 0.187 0.000 2.459 316 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 316 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 316 G C 1.413 176.442 174.900 0.214 0.000 1.183 316 G CA 0.970 46.175 45.100 0.176 0.000 0.776 316 G HN 0.518 nan 8.290 nan 0.000 0.552 317 Y N 1.927 122.310 120.300 0.138 0.000 2.165 317 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 317 Y C 3.182 179.137 175.900 0.092 0.000 1.155 317 Y CA 1.949 60.115 58.100 0.110 0.000 1.164 317 Y CB -0.203 38.328 38.460 0.118 0.000 0.978 317 Y HN 0.234 nan 8.280 nan 0.000 0.513 318 S N -0.744 115.086 115.700 0.216 0.000 2.368 318 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 318 S C 1.773 176.350 174.600 -0.039 0.000 1.030 318 S CA 1.355 59.604 58.200 0.081 0.000 0.999 318 S CB -0.528 62.724 63.200 0.086 0.000 0.844 318 S HN 0.619 nan 8.310 nan 0.000 0.459 319 H N 0.665 119.715 119.070 -0.033 0.000 2.423 319 H HA 0.094 4.650 4.556 -0.000 0.000 0.297 319 H C 2.184 177.459 175.328 -0.087 0.000 1.075 319 H CA 0.875 56.894 56.048 -0.049 0.000 1.342 319 H CB 0.119 29.866 29.762 -0.024 0.000 1.395 319 H HN 0.142 nan 8.280 nan 0.000 0.530 320 R N 0.553 121.039 120.500 -0.023 0.000 2.115 320 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 320 R C 2.450 178.632 176.300 -0.197 0.000 1.111 320 R CA 0.334 56.360 56.100 -0.124 0.000 0.976 320 R CB -0.856 29.328 30.300 -0.193 0.000 0.870 320 R HN 0.164 nan 8.270 nan 0.000 0.445 321 V N 0.615 120.371 119.914 -0.263 0.000 2.295 321 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 321 V C 2.496 178.505 176.094 -0.142 0.000 1.049 321 V CA 1.557 63.720 62.300 -0.229 0.000 1.024 321 V CB -0.383 31.325 31.823 -0.192 0.000 0.648 321 V HN 0.018 nan 8.190 nan 0.000 0.447 322 V N 0.033 119.871 119.914 -0.126 0.000 2.358 322 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 322 V C 2.266 178.313 176.094 -0.079 0.000 1.047 322 V CA 2.077 64.311 62.300 -0.110 0.000 1.035 322 V CB -0.697 31.042 31.823 -0.140 0.000 0.658 322 V HN 0.563 nan 8.190 nan 0.000 0.452 323 D N 0.011 120.372 120.400 -0.064 0.000 2.104 323 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 323 D C 1.976 178.257 176.300 -0.033 0.000 0.994 323 D CA 1.254 55.232 54.000 -0.035 0.000 0.830 323 D CB -0.380 40.397 40.800 -0.037 0.000 0.959 323 D HN 0.344 nan 8.370 nan 0.000 0.452 324 L N 0.827 122.000 121.223 -0.082 0.000 2.079 324 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 324 L C 2.067 178.897 176.870 -0.066 0.000 1.081 324 L CA 1.747 56.532 54.840 -0.091 0.000 0.752 324 L CB -0.732 41.242 42.059 -0.143 0.000 0.896 324 L HN -0.020 nan 8.230 nan 0.000 0.433 325 A N -0.657 122.116 122.820 -0.079 0.000 1.898 325 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 325 A C 2.442 179.989 177.584 -0.061 0.000 1.181 325 A CA 1.620 53.608 52.037 -0.082 0.000 0.620 325 A CB -1.070 17.876 19.000 -0.091 0.000 0.819 325 A HN 0.556 nan 8.150 nan 0.000 0.442 326 A N -1.528 121.270 122.820 -0.036 0.000 1.898 326 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 326 A C 2.139 179.720 177.584 -0.005 0.000 1.181 326 A CA 1.589 53.612 52.037 -0.023 0.000 0.620 326 A CB -0.839 18.154 19.000 -0.010 0.000 0.819 326 A HN 0.679 nan 8.150 nan 0.000 0.442 327 Y N 0.515 120.755 120.300 -0.100 0.000 2.128 327 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 327 Y C 2.053 177.878 175.900 -0.126 0.000 1.154 327 Y CA 1.890 59.930 58.100 -0.099 0.000 1.149 327 Y CB -0.264 38.126 38.460 -0.117 0.000 0.976 327 Y HN 0.270 nan 8.280 nan 0.000 0.505 328 I N -0.140 120.363 120.570 -0.112 0.000 2.208 328 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 328 I C 2.623 178.670 176.117 -0.116 0.000 1.097 328 I CA 1.303 62.459 61.300 -0.239 0.000 1.363 328 I CB -0.712 37.132 38.000 -0.261 0.000 1.051 328 I HN 0.366 nan 8.210 nan 0.000 0.413 329 A N 0.598 123.362 122.820 -0.094 0.000 1.902 329 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 329 A C 2.440 179.977 177.584 -0.079 0.000 1.181 329 A CA 2.046 54.044 52.037 -0.064 0.000 0.623 329 A CB -0.823 18.142 19.000 -0.058 0.000 0.818 329 A HN 0.532 nan 8.150 nan 0.000 0.443 330 S N -0.966 114.658 115.700 -0.126 0.000 2.507 330 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 330 S C 1.599 176.104 174.600 -0.158 0.000 0.988 330 S CA 1.147 59.263 58.200 -0.140 0.000 0.944 330 S CB -0.120 62.979 63.200 -0.169 0.000 0.762 330 S HN 0.394 nan 8.310 nan 0.000 0.526 331 K N 1.384 121.685 120.400 -0.166 0.000 2.400 331 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 331 K C 0.925 177.518 176.600 -0.012 0.000 1.033 331 K CA 0.678 56.912 56.287 -0.090 0.000 1.021 331 K CB -0.139 32.379 32.500 0.031 0.000 0.808 331 K HN 0.622 nan 8.250 nan 0.000 0.505 332 G N 1.259 110.054 108.800 -0.009 0.000 3.225 332 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 332 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 332 G C -1.254 173.669 174.900 0.037 0.000 1.105 332 G CA -0.880 44.224 45.100 0.006 0.000 0.831 332 G HN -0.007 nan 8.290 nan 0.000 0.578 333 L N 0.000 121.238 121.223 0.025 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.863 54.840 0.038 0.000 0.813 333 L CB 0.000 42.073 42.059 0.024 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502