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 1nq5_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 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 0.000 177.568 177.584 -0.027 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 1 V N 2.978 122.872 119.914 -0.034 0.000 2.555 1 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 1 V C 0.053 176.122 176.094 -0.043 0.000 1.044 1 V CA -0.062 62.217 62.300 -0.035 0.000 1.026 1 V CB 0.852 32.650 31.823 -0.041 0.000 0.981 1 V HN 0.497 nan 8.190 nan 0.000 0.480 2 K N 3.640 124.019 120.400 -0.036 0.000 2.276 2 K HA 0.553 4.873 4.320 -0.000 0.000 0.283 2 K C -0.751 175.806 176.600 -0.070 0.000 1.044 2 K CA -0.308 55.957 56.287 -0.037 0.000 0.944 2 K CB 1.480 33.974 32.500 -0.009 0.000 1.012 2 K HN 0.453 nan 8.250 nan 0.000 0.472 3 V N 1.256 121.119 119.914 -0.084 0.000 2.815 3 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 3 V C 0.262 176.256 176.094 -0.167 0.000 1.064 3 V CA -0.885 61.329 62.300 -0.144 0.000 0.952 3 V CB 2.124 33.875 31.823 -0.121 0.000 1.020 3 V HN 0.944 nan 8.190 nan 0.000 0.439 4 G N 2.085 110.674 108.800 -0.352 0.000 2.542 4 G HA2 0.760 4.720 3.960 -0.000 0.000 0.311 4 G HA3 0.760 4.720 3.960 -0.000 0.000 0.311 4 G C -1.300 173.392 174.900 -0.347 0.000 1.298 4 G CA -0.573 44.261 45.100 -0.443 0.000 0.973 4 G HN 0.577 nan 8.290 nan 0.000 0.487 5 I N 1.580 122.114 120.570 -0.060 0.000 2.355 5 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 5 I C -0.578 175.648 176.117 0.181 0.000 0.999 5 I CA -0.858 60.481 61.300 0.066 0.000 1.163 5 I CB 1.975 40.118 38.000 0.238 0.000 1.316 5 I HN 0.323 nan 8.210 nan 0.000 0.454 6 N N 5.146 123.944 118.700 0.164 0.000 2.527 6 N HA 0.552 5.292 4.740 -0.000 0.000 0.236 6 N C -0.193 175.494 175.510 0.295 0.000 0.999 6 N CA 0.140 53.379 53.050 0.315 0.000 0.935 6 N CB 0.941 39.664 38.487 0.393 0.000 1.132 6 N HN 0.866 nan 8.380 nan 0.000 0.511 7 G N 2.983 111.960 108.800 0.295 0.000 2.798 7 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.658 7 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.658 7 G C -0.782 174.302 174.900 0.307 0.000 1.148 7 G CA -0.840 44.417 45.100 0.261 0.000 1.200 7 G HN 0.460 nan 8.290 nan 0.000 0.519 8 F N 3.493 123.502 119.950 0.098 0.000 2.871 8 F HA 0.526 5.053 4.527 -0.000 0.000 0.317 8 F C 1.168 177.005 175.800 0.061 0.000 1.193 8 F CA -0.127 57.915 58.000 0.070 0.000 1.311 8 F CB -0.078 38.947 39.000 0.041 0.000 1.380 8 F HN 0.588 nan 8.300 nan 0.000 0.557 9 G N 0.974 109.798 108.800 0.041 0.000 2.882 9 G HA2 0.143 4.103 3.960 -0.000 0.000 0.164 9 G HA3 0.143 4.103 3.960 -0.000 0.000 0.164 9 G C 1.112 175.975 174.900 -0.063 0.000 1.429 9 G CA -0.337 44.757 45.100 -0.010 0.000 1.059 9 G HN 0.096 nan 8.290 nan 0.000 0.581 10 R N -0.606 119.896 120.500 0.002 0.000 2.083 10 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 10 R C 2.351 178.676 176.300 0.041 0.000 1.137 10 R CA 0.876 56.991 56.100 0.025 0.000 0.951 10 R CB -0.909 29.428 30.300 0.061 0.000 0.851 10 R HN 0.376 nan 8.270 nan 0.000 0.434 11 I N -0.320 120.290 120.570 0.066 0.000 2.400 11 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 11 I C 2.376 178.544 176.117 0.085 0.000 1.109 11 I CA 1.170 62.537 61.300 0.111 0.000 1.425 11 I CB -1.768 36.329 38.000 0.161 0.000 1.094 11 I HN 0.178 nan 8.210 nan 0.000 0.425 12 G N 1.437 110.277 108.800 0.067 0.000 2.514 12 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 12 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 12 G C 1.847 176.719 174.900 -0.047 0.000 1.198 12 G CA 0.527 45.687 45.100 0.099 0.000 0.780 12 G HN 0.316 nan 8.290 nan 0.000 0.565 13 R N 0.055 120.316 120.500 -0.399 0.000 2.115 13 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 13 R C 2.248 178.480 176.300 -0.113 0.000 1.111 13 R CA 0.863 56.615 56.100 -0.579 0.000 0.976 13 R CB -0.266 29.605 30.300 -0.714 0.000 0.870 13 R HN 0.300 nan 8.270 nan 0.000 0.445 14 N N 0.413 119.091 118.700 -0.037 0.000 2.354 14 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 14 N C 1.780 177.304 175.510 0.023 0.000 1.021 14 N CA 0.750 53.807 53.050 0.011 0.000 0.887 14 N CB 0.179 38.689 38.487 0.038 0.000 0.974 14 N HN 0.008 nan 8.380 nan 0.000 0.437 15 V N 0.937 120.885 119.914 0.057 0.000 2.427 15 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 15 V C 1.957 178.080 176.094 0.047 0.000 1.051 15 V CA 1.115 63.434 62.300 0.032 0.000 1.048 15 V CB -0.583 31.285 31.823 0.074 0.000 0.666 15 V HN 0.171 nan 8.190 nan 0.000 0.456 16 F N 1.139 121.098 119.950 0.014 0.000 2.146 16 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 16 F C 2.550 178.346 175.800 -0.005 0.000 1.096 16 F CA 1.638 59.679 58.000 0.067 0.000 1.275 16 F CB -0.226 38.918 39.000 0.240 0.000 1.008 16 F HN -0.045 nan 8.300 nan 0.000 0.480 17 R N 0.091 120.698 120.500 0.179 0.000 2.081 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 17 R C 2.439 178.665 176.300 -0.123 0.000 1.131 17 R CA 1.319 57.453 56.100 0.056 0.000 0.960 17 R CB -0.885 29.446 30.300 0.052 0.000 0.856 17 R HN 0.401 nan 8.270 nan 0.000 0.436 18 A N 1.083 123.756 122.820 -0.245 0.000 1.930 18 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 18 A C 2.332 179.720 177.584 -0.326 0.000 1.175 18 A CA 1.484 53.224 52.037 -0.495 0.000 0.627 18 A CB -0.508 17.925 19.000 -0.946 0.000 0.815 18 A HN 0.393 nan 8.150 nan 0.000 0.443 19 A N -0.185 122.465 122.820 -0.284 0.000 2.019 19 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 19 A C 2.057 179.482 177.584 -0.264 0.000 1.164 19 A CA 1.356 53.237 52.037 -0.261 0.000 0.644 19 A CB -0.589 18.243 19.000 -0.280 0.000 0.805 19 A HN 0.492 nan 8.150 nan 0.000 0.449 20 L N -1.116 119.928 121.223 -0.299 0.000 2.191 20 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 20 L C 2.176 178.967 176.870 -0.131 0.000 1.103 20 L CA 1.526 56.229 54.840 -0.229 0.000 0.769 20 L CB -0.297 41.651 42.059 -0.185 0.000 0.908 20 L HN 0.376 nan 8.230 nan 0.000 0.438 21 K N -0.984 119.348 120.400 -0.114 0.000 2.393 21 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 21 K C 0.575 177.140 176.600 -0.059 0.000 1.026 21 K CA -0.100 56.151 56.287 -0.062 0.000 1.064 21 K CB 0.140 32.629 32.500 -0.020 0.000 0.833 21 K HN 0.082 nan 8.250 nan 0.000 0.521 22 N N 1.913 120.560 118.700 -0.089 0.000 2.485 22 N HA 0.089 4.829 4.740 -0.000 0.000 0.243 22 N C -1.918 173.551 175.510 -0.069 0.000 0.987 22 N CA -1.862 51.146 53.050 -0.071 0.000 0.940 22 N CB 1.423 39.860 38.487 -0.084 0.000 1.122 22 N HN -0.098 nan 8.380 nan 0.000 0.509 23 P HA -0.061 nan 4.420 nan 0.000 0.222 23 P C 0.200 177.475 177.300 -0.042 0.000 1.147 23 P CA 0.940 64.014 63.100 -0.043 0.000 0.790 23 P CB 0.617 32.299 31.700 -0.029 0.000 0.780 24 D N 0.429 120.804 120.400 -0.040 0.000 2.347 24 D HA 0.045 4.685 4.640 -0.000 0.000 0.215 24 D C 1.293 177.564 176.300 -0.048 0.000 0.976 24 D CA 0.581 54.558 54.000 -0.038 0.000 0.884 24 D CB 0.307 41.089 40.800 -0.031 0.000 0.915 24 D HN 0.405 nan 8.370 nan 0.000 0.526 25 I N -2.384 118.148 120.570 -0.063 0.000 2.785 25 I HA 0.532 4.702 4.170 -0.000 0.000 0.302 25 I C -1.021 175.044 176.117 -0.087 0.000 1.069 25 I CA -0.930 60.325 61.300 -0.074 0.000 1.045 25 I CB 3.120 41.068 38.000 -0.086 0.000 1.236 25 I HN -0.372 nan 8.210 nan 0.000 0.429 26 E N 4.198 124.350 120.200 -0.080 0.000 2.263 26 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 26 E C -1.869 174.689 176.600 -0.070 0.000 0.884 26 E CA -0.799 55.551 56.400 -0.083 0.000 0.766 26 E CB 2.633 32.301 29.700 -0.053 0.000 1.196 26 E HN 0.629 nan 8.360 nan 0.000 0.416 27 V N 5.604 125.467 119.914 -0.085 0.000 2.368 27 V HA 0.081 4.201 4.120 -0.000 0.000 0.266 27 V C 1.118 177.245 176.094 0.055 0.000 1.045 27 V CA -0.118 62.176 62.300 -0.010 0.000 0.899 27 V CB 0.840 32.680 31.823 0.028 0.000 1.006 27 V HN 0.685 nan 8.190 nan 0.000 0.470 28 V N 1.975 121.923 119.914 0.058 0.000 3.644 28 V HA 0.757 4.877 4.120 -0.000 0.000 0.267 28 V C 0.619 176.772 176.094 0.100 0.000 1.277 28 V CA 0.698 63.043 62.300 0.075 0.000 1.096 28 V CB 0.169 32.029 31.823 0.061 0.000 0.828 28 V HN 0.863 nan 8.190 nan 0.000 0.446 29 A N 0.368 123.263 122.820 0.125 0.000 2.589 29 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 29 A C -0.917 176.755 177.584 0.147 0.000 1.062 29 A CA 0.053 52.179 52.037 0.149 0.000 0.686 29 A CB 1.966 21.127 19.000 0.269 0.000 1.282 29 A HN 1.424 nan 8.150 nan 0.000 0.404 30 V N -0.588 119.346 119.914 0.032 0.000 2.962 30 V HA 0.945 5.065 4.120 -0.000 0.000 0.313 30 V C -0.861 175.253 176.094 0.033 0.000 1.099 30 V CA -0.906 61.371 62.300 -0.037 0.000 0.971 30 V CB 1.996 33.478 31.823 -0.569 0.000 1.028 30 V HN 1.108 nan 8.190 nan 0.000 0.430 31 N N 1.515 120.298 118.700 0.137 0.000 2.249 31 N HA 0.638 5.378 4.740 -0.000 0.000 0.296 31 N C -1.164 174.442 175.510 0.160 0.000 1.051 31 N CA -0.323 52.808 53.050 0.136 0.000 0.815 31 N CB 2.455 41.065 38.487 0.204 0.000 1.487 31 N HN 1.082 nan 8.380 nan 0.000 0.475 32 D N 1.736 122.208 120.400 0.120 0.000 3.455 32 D HA 0.345 4.985 4.640 -0.000 0.000 0.320 32 D C -0.650 175.713 176.300 0.105 0.000 1.401 32 D CA -0.249 53.836 54.000 0.143 0.000 0.982 32 D CB 0.771 41.670 40.800 0.166 0.000 1.397 32 D HN 0.438 nan 8.370 nan 0.000 0.607 33 L N 0.936 122.216 121.223 0.095 0.000 3.110 33 L HA 0.293 4.633 4.340 -0.000 0.000 0.266 33 L C 0.450 177.354 176.870 0.057 0.000 1.257 33 L CA 0.073 54.956 54.840 0.071 0.000 1.038 33 L CB 1.149 43.248 42.059 0.067 0.000 1.395 33 L HN 0.179 nan 8.230 nan 0.000 0.566 37 A N 1.112 123.941 122.820 0.014 0.000 1.997 37 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 37 A C 1.781 179.386 177.584 0.035 0.000 1.172 37 A CA 2.470 54.513 52.037 0.009 0.000 0.645 37 A CB -1.061 17.936 19.000 -0.003 0.000 0.813 37 A HN 0.669 nan 8.150 nan 0.000 0.454 38 N N -0.978 117.747 118.700 0.042 0.000 2.244 38 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 38 N C 1.618 177.187 175.510 0.098 0.000 1.016 38 N CA 2.067 55.153 53.050 0.061 0.000 0.866 38 N CB -0.294 38.218 38.487 0.041 0.000 0.980 38 N HN 0.391 nan 8.380 nan 0.000 0.430 39 T N 0.537 115.145 114.554 0.089 0.000 2.770 39 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 39 T C 1.827 176.625 174.700 0.164 0.000 1.039 39 T CA 0.858 63.032 62.100 0.122 0.000 1.142 39 T CB -0.240 68.683 68.868 0.091 0.000 0.868 39 T HN 0.149 nan 8.240 nan 0.000 0.435 40 L N 0.914 122.222 121.223 0.141 0.000 2.046 40 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 40 L C 3.068 180.038 176.870 0.166 0.000 1.077 40 L CA 1.247 56.202 54.840 0.192 0.000 0.747 40 L CB -0.749 41.411 42.059 0.168 0.000 0.896 40 L HN 0.247 nan 8.230 nan 0.000 0.432 41 A N -0.461 122.426 122.820 0.112 0.000 1.902 41 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 41 A C 2.123 179.757 177.584 0.083 0.000 1.181 41 A CA 1.943 54.024 52.037 0.073 0.000 0.623 41 A CB -0.819 18.218 19.000 0.061 0.000 0.818 41 A HN 0.514 nan 8.150 nan 0.000 0.443 42 H N -0.193 118.922 119.070 0.075 0.000 2.389 42 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 42 H C 1.690 177.097 175.328 0.132 0.000 1.081 42 H CA 1.803 57.933 56.048 0.137 0.000 1.345 42 H CB -0.193 29.660 29.762 0.151 0.000 1.393 42 H HN 0.376 nan 8.280 nan 0.000 0.520 43 L N -0.650 120.614 121.223 0.069 0.000 2.109 43 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 43 L C 2.312 179.131 176.870 -0.084 0.000 1.086 43 L CA 0.691 55.530 54.840 -0.002 0.000 0.760 43 L CB -0.343 41.749 42.059 0.055 0.000 0.910 43 L HN 0.294 nan 8.230 nan 0.000 0.437 44 L N -0.045 121.135 121.223 -0.071 0.000 2.083 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 44 L C 2.484 179.252 176.870 -0.170 0.000 1.083 44 L CA 1.793 56.561 54.840 -0.121 0.000 0.752 44 L CB -0.539 41.480 42.059 -0.067 0.000 0.899 44 L HN 0.059 nan 8.230 nan 0.000 0.433 45 K N -0.934 119.298 120.400 -0.279 0.000 2.137 45 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 45 K C -0.400 175.786 176.600 -0.691 0.000 1.052 45 K CA 0.777 56.745 56.287 -0.531 0.000 0.961 45 K CB 0.036 32.071 32.500 -0.774 0.000 0.741 45 K HN 0.304 nan 8.250 nan 0.000 0.452 46 Y N 1.130 121.316 120.300 -0.191 0.000 2.388 46 Y HA 0.282 4.832 4.550 -0.000 0.000 0.328 46 Y C -0.473 175.354 175.900 -0.122 0.000 0.963 46 Y CA -1.412 56.587 58.100 -0.167 0.000 1.240 46 Y CB 1.206 39.509 38.460 -0.261 0.000 1.118 46 Y HN -0.112 nan 8.280 nan 0.000 0.484 47 D N 1.589 122.020 120.400 0.051 0.000 2.381 47 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 47 D C 0.301 176.615 176.300 0.023 0.000 1.068 47 D CA -0.048 53.971 54.000 0.031 0.000 0.832 47 D CB 1.769 42.597 40.800 0.047 0.000 1.101 47 D HN 0.521 nan 8.370 nan 0.000 0.515 48 S N 1.859 117.564 115.700 0.009 0.000 2.442 48 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 48 S C 1.805 176.369 174.600 -0.061 0.000 1.007 48 S CA 0.526 58.722 58.200 -0.007 0.000 0.965 48 S CB 0.378 63.583 63.200 0.008 0.000 0.773 48 S HN 0.458 nan 8.310 nan 0.000 0.504 49 V N 0.124 119.955 119.914 -0.137 0.000 2.581 49 V HA 0.065 4.185 4.120 -0.000 0.000 0.240 49 V C 1.333 177.193 176.094 -0.391 0.000 1.054 49 V CA 0.810 62.919 62.300 -0.318 0.000 1.076 49 V CB -0.324 31.184 31.823 -0.525 0.000 0.748 49 V HN 0.477 nan 8.190 nan 0.000 0.474 50 H N 0.270 119.339 119.070 -0.001 0.000 2.549 50 H HA 0.467 5.023 4.556 -0.000 0.000 0.279 50 H C 1.229 176.558 175.328 0.002 0.000 1.018 50 H CA 0.728 56.775 56.048 -0.001 0.000 1.175 50 H CB 0.196 29.961 29.762 0.005 0.000 1.485 50 H HN 0.470 nan 8.280 nan 0.000 0.543 51 G N 1.681 110.525 108.800 0.073 0.000 2.750 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.228 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.228 51 G C -0.287 174.648 174.900 0.057 0.000 1.367 51 G CA -0.789 44.349 45.100 0.063 0.000 0.871 51 G HN 0.365 nan 8.290 nan 0.000 0.560 52 R N -0.560 119.970 120.500 0.049 0.000 2.449 52 R HA 0.256 4.596 4.340 -0.000 0.000 0.296 52 R C 0.645 176.931 176.300 -0.024 0.000 1.047 52 R CA -0.566 55.531 56.100 -0.004 0.000 1.018 52 R CB 0.560 30.873 30.300 0.021 0.000 0.962 52 R HN 0.575 nan 8.270 nan 0.000 0.428 53 L N 2.978 124.159 121.223 -0.069 0.000 2.513 53 L HA -0.034 4.306 4.340 -0.000 0.000 0.272 53 L C 0.084 176.941 176.870 -0.021 0.000 1.187 53 L CA 0.449 55.272 54.840 -0.029 0.000 0.895 53 L CB 0.470 42.508 42.059 -0.034 0.000 1.147 53 L HN 0.479 nan 8.230 nan 0.000 0.483 54 D N 4.697 125.101 120.400 0.006 0.000 2.608 54 D HA 0.551 5.191 4.640 -0.000 0.000 0.224 54 D C -0.560 175.750 176.300 0.016 0.000 1.123 54 D CA 0.633 54.639 54.000 0.009 0.000 1.030 54 D CB -0.140 40.668 40.800 0.013 0.000 1.093 54 D HN 0.812 nan 8.370 nan 0.000 0.497 55 A N 2.142 124.970 122.820 0.012 0.000 2.567 55 A HA 0.419 4.739 4.320 -0.000 0.000 0.291 55 A C -1.020 176.574 177.584 0.017 0.000 1.048 55 A CA -0.924 51.130 52.037 0.027 0.000 0.661 55 A CB 0.942 19.979 19.000 0.061 0.000 1.288 55 A HN 0.156 nan 8.150 nan 0.000 0.424 56 E N 0.619 120.835 120.200 0.027 0.000 2.257 56 E HA 0.439 4.789 4.350 -0.000 0.000 0.278 56 E C -0.929 175.687 176.600 0.027 0.000 1.049 56 E CA 0.055 56.469 56.400 0.022 0.000 0.876 56 E CB 1.343 31.058 29.700 0.027 0.000 1.035 56 E HN 0.421 nan 8.360 nan 0.000 0.419 57 V N 2.889 122.806 119.914 0.006 0.000 2.525 57 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 57 V C -0.021 176.077 176.094 0.008 0.000 1.034 57 V CA -0.495 61.807 62.300 0.002 0.000 0.863 57 V CB 1.728 33.528 31.823 -0.039 0.000 0.999 57 V HN 0.813 nan 8.190 nan 0.000 0.423 58 S N 3.873 119.584 115.700 0.019 0.000 2.776 58 S HA 0.846 5.316 4.470 -0.000 0.000 0.292 58 S C -1.298 173.316 174.600 0.023 0.000 1.187 58 S CA -0.817 57.399 58.200 0.026 0.000 0.834 58 S CB 2.145 65.362 63.200 0.027 0.000 1.199 58 S HN 0.412 nan 8.310 nan 0.000 0.514 59 V N 2.283 122.212 119.914 0.026 0.000 2.487 59 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 59 V C -0.630 175.474 176.094 0.017 0.000 1.028 59 V CA -0.734 61.578 62.300 0.020 0.000 0.860 59 V CB 1.572 33.410 31.823 0.025 0.000 0.991 59 V HN 0.928 nan 8.190 nan 0.000 0.427 60 N N 3.494 122.202 118.700 0.012 0.000 2.817 60 N HA 0.325 5.065 4.740 -0.000 0.000 0.234 60 N C 0.968 176.482 175.510 0.007 0.000 1.066 60 N CA 0.993 54.049 53.050 0.011 0.000 0.926 60 N CB 1.244 39.737 38.487 0.012 0.000 1.176 60 N HN 0.980 nan 8.380 nan 0.000 0.506 61 G N 4.102 112.907 108.800 0.008 0.000 4.862 61 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.344 61 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.344 61 G C 0.623 175.525 174.900 0.003 0.000 1.365 61 G CA 0.736 45.840 45.100 0.005 0.000 1.066 61 G HN 0.621 nan 8.290 nan 0.000 0.808 62 N N 1.150 119.850 118.700 -0.001 0.000 2.170 62 N HA 0.191 4.931 4.740 -0.000 0.000 0.222 62 N C 0.218 175.722 175.510 -0.011 0.000 1.218 62 N CA 0.119 53.166 53.050 -0.005 0.000 0.889 62 N CB 0.253 38.735 38.487 -0.008 0.000 1.083 62 N HN 0.683 nan 8.380 nan 0.000 0.520 63 N N -0.310 118.385 118.700 -0.008 0.000 2.577 63 N HA 0.431 5.171 4.740 -0.000 0.000 0.285 63 N C -1.411 174.090 175.510 -0.014 0.000 1.309 63 N CA -0.730 52.310 53.050 -0.016 0.000 0.798 63 N CB 2.060 40.542 38.487 -0.008 0.000 1.463 63 N HN -0.093 nan 8.380 nan 0.000 0.518 64 L N 1.078 122.284 121.223 -0.028 0.000 2.343 64 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 64 L C -0.747 176.128 176.870 0.007 0.000 1.056 64 L CA -0.847 53.978 54.840 -0.024 0.000 0.804 64 L CB 1.513 43.526 42.059 -0.077 0.000 1.203 64 L HN 0.204 nan 8.230 nan 0.000 0.440 65 V N 3.258 123.185 119.914 0.021 0.000 2.419 65 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 65 V C -0.374 175.754 176.094 0.057 0.000 1.017 65 V CA -0.534 61.791 62.300 0.041 0.000 0.844 65 V CB 1.956 33.798 31.823 0.031 0.000 1.011 65 V HN 0.401 nan 8.190 nan 0.000 0.429 66 V N 5.043 125.017 119.914 0.100 0.000 2.357 66 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 66 V C 0.420 176.577 176.094 0.105 0.000 1.018 66 V CA -0.801 61.579 62.300 0.134 0.000 0.841 66 V CB 1.398 33.398 31.823 0.294 0.000 0.991 66 V HN 0.976 nan 8.190 nan 0.000 0.437 67 N N 4.650 123.393 118.700 0.072 0.000 2.705 67 N HA -0.237 4.503 4.740 -0.000 0.000 0.255 67 N C 1.216 176.751 175.510 0.041 0.000 1.008 67 N CA 1.476 54.556 53.050 0.049 0.000 0.742 67 N CB -0.910 37.603 38.487 0.044 0.000 0.906 67 N HN 1.418 nan 8.380 nan 0.000 0.541 68 G N -0.731 108.092 108.800 0.039 0.000 3.444 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.222 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.222 68 G C 0.083 175.005 174.900 0.036 0.000 1.358 68 G CA 0.740 45.859 45.100 0.032 0.000 0.880 68 G HN 0.428 nan 8.290 nan 0.000 0.555 69 K N 2.247 122.672 120.400 0.042 0.000 2.561 69 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 69 K C 0.280 176.915 176.600 0.058 0.000 0.975 69 K CA 0.362 56.677 56.287 0.047 0.000 1.024 69 K CB 0.687 33.217 32.500 0.051 0.000 0.883 69 K HN 0.707 nan 8.250 nan 0.000 0.496 70 E N 2.762 122.991 120.200 0.048 0.000 2.133 70 E HA 0.213 4.562 4.350 -0.000 0.000 0.274 70 E C -0.637 175.994 176.600 0.051 0.000 0.930 70 E CA -0.644 55.782 56.400 0.043 0.000 0.770 70 E CB 0.733 30.450 29.700 0.029 0.000 1.104 70 E HN 0.273 nan 8.360 nan 0.000 0.403 71 I N 5.883 126.482 120.570 0.048 0.000 2.321 71 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 71 I C 0.345 176.461 176.117 -0.001 0.000 0.998 71 I CA -0.644 60.681 61.300 0.042 0.000 1.227 71 I CB 0.832 38.858 38.000 0.042 0.000 1.368 71 I HN 0.562 nan 8.210 nan 0.000 0.466 72 I N 6.254 126.831 120.570 0.013 0.000 2.533 72 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 72 I C 0.095 176.194 176.117 -0.030 0.000 1.109 72 I CA -0.199 61.100 61.300 -0.001 0.000 1.412 72 I CB 0.927 38.939 38.000 0.020 0.000 1.396 72 I HN 0.193 nan 8.210 nan 0.000 0.543 73 V N 7.773 127.659 119.914 -0.048 0.000 2.370 73 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 73 V C 0.182 176.248 176.094 -0.047 0.000 1.029 73 V CA -0.635 61.624 62.300 -0.068 0.000 0.870 73 V CB 1.289 33.069 31.823 -0.072 0.000 0.984 73 V HN 0.676 nan 8.190 nan 0.000 0.451 74 K N 2.919 123.293 120.400 -0.044 0.000 2.238 74 K HA 0.884 5.204 4.320 -0.000 0.000 0.239 74 K C -0.286 176.303 176.600 -0.019 0.000 0.987 74 K CA -0.696 55.560 56.287 -0.051 0.000 0.857 74 K CB 2.169 34.608 32.500 -0.103 0.000 1.154 74 K HN 0.665 nan 8.250 nan 0.000 0.439 75 A N 2.042 124.851 122.820 -0.018 0.000 3.453 75 A HA 0.177 4.497 4.320 -0.000 0.000 0.262 75 A C -1.101 176.488 177.584 0.007 0.000 1.026 75 A CA -0.545 51.499 52.037 0.010 0.000 0.938 75 A CB 0.327 19.333 19.000 0.010 0.000 1.246 75 A HN 0.477 nan 8.150 nan 0.000 0.546 76 E N 0.734 120.938 120.200 0.005 0.000 2.092 76 E HA 0.209 4.559 4.350 -0.000 0.000 0.271 76 E C 0.755 177.388 176.600 0.055 0.000 0.919 76 E CA -0.487 55.912 56.400 -0.001 0.000 0.760 76 E CB 1.573 31.235 29.700 -0.063 0.000 1.106 76 E HN 0.619 nan 8.360 nan 0.000 0.408 77 R N 2.094 122.635 120.500 0.068 0.000 2.189 77 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 77 R C -0.244 176.149 176.300 0.155 0.000 1.092 77 R CA 0.855 57.032 56.100 0.129 0.000 0.989 77 R CB 0.320 30.679 30.300 0.098 0.000 0.876 77 R HN 0.280 nan 8.270 nan 0.000 0.457 78 D N -0.347 120.082 120.400 0.049 0.000 2.373 78 D HA 0.171 4.811 4.640 -0.000 0.000 0.227 78 D C -1.896 174.326 176.300 -0.130 0.000 1.091 78 D CA -2.324 51.658 54.000 -0.030 0.000 0.840 78 D CB 1.890 42.668 40.800 -0.037 0.000 1.060 78 D HN -0.079 nan 8.370 nan 0.000 0.502 79 P HA -0.172 nan 4.420 nan 0.000 0.218 79 P C 0.820 177.958 177.300 -0.270 0.000 1.146 79 P CA 0.794 63.675 63.100 -0.366 0.000 0.813 79 P CB 0.246 31.436 31.700 -0.850 0.000 0.778 80 E N -0.528 119.535 120.200 -0.229 0.000 2.409 80 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 80 E C 0.705 177.224 176.600 -0.135 0.000 1.024 80 E CA 0.613 56.920 56.400 -0.156 0.000 0.861 80 E CB -0.450 29.176 29.700 -0.122 0.000 0.788 80 E HN 0.379 nan 8.360 nan 0.000 0.521 81 N N -0.322 118.288 118.700 -0.149 0.000 2.238 81 N HA 0.125 4.865 4.740 -0.000 0.000 0.222 81 N C 0.791 176.164 175.510 -0.227 0.000 1.133 81 N CA -0.251 52.710 53.050 -0.148 0.000 0.854 81 N CB 0.528 38.950 38.487 -0.108 0.000 1.041 81 N HN 0.117 nan 8.380 nan 0.000 0.510 82 L N 0.625 121.644 121.223 -0.339 0.000 2.341 82 L HA 0.185 4.524 4.340 -0.000 0.000 0.214 82 L C 1.025 177.479 176.870 -0.694 0.000 1.115 82 L CA -0.028 54.419 54.840 -0.654 0.000 0.820 82 L CB -0.181 41.253 42.059 -1.042 0.000 0.944 82 L HN 0.123 nan 8.230 nan 0.000 0.452 83 A N -0.439 122.137 122.820 -0.406 0.000 2.560 83 A HA -0.239 4.081 4.320 -0.000 0.000 0.299 83 A C 0.789 178.281 177.584 -0.153 0.000 1.484 83 A CA 0.877 52.786 52.037 -0.214 0.000 0.749 83 A CB -2.306 16.603 19.000 -0.153 0.000 1.072 83 A HN 0.649 nan 8.150 nan 0.000 0.426 84 W N -0.615 120.702 121.300 0.028 0.000 2.374 84 W HA 0.036 4.696 4.660 0.000 0.000 0.288 84 W C 2.230 178.756 176.519 0.013 0.000 1.218 84 W CA 0.924 58.283 57.345 0.024 0.000 1.245 84 W CB -0.304 29.177 29.460 0.035 0.000 1.126 84 W HN 0.713 nan 8.180 nan 0.000 0.545 85 G N 0.650 109.581 108.800 0.219 0.000 2.450 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 85 G C 1.228 176.179 174.900 0.085 0.000 1.130 85 G CA 0.982 46.158 45.100 0.128 0.000 0.760 85 G HN 0.328 nan 8.290 nan 0.000 0.557 86 E N 0.122 120.358 120.200 0.060 0.000 2.338 86 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 86 E C 1.944 178.572 176.600 0.046 0.000 1.007 86 E CA 0.713 57.133 56.400 0.034 0.000 0.849 86 E CB -0.088 29.614 29.700 0.003 0.000 0.774 86 E HN 0.795 nan 8.360 nan 0.000 0.506 87 I N -4.293 116.327 120.570 0.083 0.000 3.936 87 I HA 0.440 4.610 4.170 -0.000 0.000 0.330 87 I C 1.056 177.231 176.117 0.096 0.000 1.509 87 I CA 0.026 61.379 61.300 0.088 0.000 1.126 87 I CB 0.502 38.569 38.000 0.111 0.000 1.115 87 I HN 0.007 nan 8.210 nan 0.000 0.424 88 G N 1.783 110.637 108.800 0.090 0.000 2.168 88 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 88 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 88 G C 0.315 175.256 174.900 0.069 0.000 0.977 88 G CA 0.304 45.445 45.100 0.069 0.000 0.659 88 G HN 0.335 nan 8.290 nan 0.000 0.533 89 V N 1.269 121.253 119.914 0.117 0.000 2.540 89 V HA 0.139 4.259 4.120 -0.000 0.000 0.297 89 V C 1.199 177.290 176.094 -0.005 0.000 1.024 89 V CA 1.032 63.362 62.300 0.051 0.000 1.105 89 V CB 1.085 32.968 31.823 0.100 0.000 0.938 89 V HN 0.366 nan 8.190 nan 0.000 0.482 90 D N 3.602 123.967 120.400 -0.058 0.000 2.490 90 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 90 D C 0.496 176.734 176.300 -0.103 0.000 0.979 90 D CA 0.754 54.723 54.000 -0.052 0.000 0.924 90 D CB 0.816 41.598 40.800 -0.029 0.000 1.075 90 D HN 0.408 nan 8.370 nan 0.000 0.488 91 I N 1.817 122.296 120.570 -0.151 0.000 2.404 91 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 91 I C -0.617 175.306 176.117 -0.323 0.000 0.992 91 I CA -0.681 60.511 61.300 -0.180 0.000 1.149 91 I CB 2.617 40.541 38.000 -0.126 0.000 1.315 91 I HN -0.356 nan 8.210 nan 0.000 0.446 92 V N 6.926 126.610 119.914 -0.383 0.000 2.448 92 V HA 0.308 4.428 4.120 -0.000 0.000 0.295 92 V C -0.055 175.831 176.094 -0.348 0.000 1.025 92 V CA -0.752 61.201 62.300 -0.579 0.000 0.859 92 V CB 2.152 33.398 31.823 -0.963 0.000 0.988 92 V HN 0.375 nan 8.190 nan 0.000 0.431 93 V N 3.844 123.601 119.914 -0.261 0.000 2.368 93 V HA 0.280 4.400 4.120 -0.000 0.000 0.266 93 V C 0.271 176.333 176.094 -0.054 0.000 1.045 93 V CA -0.401 61.838 62.300 -0.101 0.000 0.899 93 V CB 1.275 33.080 31.823 -0.029 0.000 1.006 93 V HN 0.920 nan 8.190 nan 0.000 0.470 94 E N 4.370 124.578 120.200 0.013 0.000 1.941 94 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 94 E C 0.501 177.209 176.600 0.180 0.000 1.113 94 E CA -0.134 56.351 56.400 0.141 0.000 0.878 94 E CB 0.491 30.332 29.700 0.235 0.000 1.070 94 E HN 0.673 nan 8.360 nan 0.000 0.399 95 S N 1.454 117.267 115.700 0.187 0.000 2.751 95 S HA 0.065 4.535 4.470 -0.000 0.000 0.247 95 S C 0.964 175.658 174.600 0.157 0.000 1.103 95 S CA 0.007 58.308 58.200 0.168 0.000 1.090 95 S CB -0.068 63.229 63.200 0.163 0.000 0.928 95 S HN 0.429 nan 8.310 nan 0.000 0.502 96 T N -2.455 112.200 114.554 0.170 0.000 3.009 96 T HA 0.445 4.795 4.350 -0.000 0.000 0.258 96 T C 1.823 176.528 174.700 0.008 0.000 1.063 96 T CA 1.099 63.262 62.100 0.106 0.000 1.139 96 T CB -0.501 68.433 68.868 0.109 0.000 0.890 96 T HN 1.360 nan 8.240 nan 0.000 0.471 97 G N 1.439 110.239 108.800 -0.001 0.000 2.213 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 97 G C 1.181 176.005 174.900 -0.127 0.000 0.991 97 G CA 0.171 45.250 45.100 -0.036 0.000 0.629 97 G HN 0.456 nan 8.290 nan 0.000 0.517 98 R N -0.436 119.877 120.500 -0.312 0.000 2.265 98 R HA 0.336 4.676 4.340 -0.000 0.000 0.194 98 R C 0.415 176.350 176.300 -0.609 0.000 0.931 98 R CA 0.320 56.082 56.100 -0.564 0.000 1.032 98 R CB -0.151 29.605 30.300 -0.906 0.000 0.980 98 R HN 0.441 nan 8.270 nan 0.000 0.497 99 F N 0.845 120.841 119.950 0.078 0.000 2.798 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.333 99 F C 1.281 177.132 175.800 0.086 0.000 1.324 99 F CA -0.668 57.380 58.000 0.079 0.000 1.183 99 F CB 0.349 39.410 39.000 0.101 0.000 1.132 99 F HN -0.147 nan 8.300 nan 0.000 0.521 100 T N -3.261 111.392 114.554 0.164 0.000 3.088 100 T HA 0.094 4.444 4.350 -0.000 0.000 0.259 100 T C 0.748 175.519 174.700 0.118 0.000 1.122 100 T CA 0.161 62.338 62.100 0.128 0.000 1.095 100 T CB -0.072 68.841 68.868 0.074 0.000 0.930 100 T HN 0.130 nan 8.240 nan 0.000 0.508 101 K N 1.264 121.741 120.400 0.127 0.000 2.174 101 K HA 0.364 4.684 4.320 -0.000 0.000 0.275 101 K C 1.162 177.830 176.600 0.112 0.000 1.015 101 K CA -0.680 55.669 56.287 0.102 0.000 0.933 101 K CB 1.466 34.020 32.500 0.091 0.000 1.025 101 K HN -0.003 nan 8.250 nan 0.000 0.463 102 R N 2.551 123.104 120.500 0.089 0.000 2.105 102 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 102 R C 1.880 178.225 176.300 0.074 0.000 1.135 102 R CA 2.165 58.317 56.100 0.087 0.000 0.967 102 R CB 0.037 30.382 30.300 0.075 0.000 0.861 102 R HN 0.831 nan 8.270 nan 0.000 0.442 103 E N -0.084 120.154 120.200 0.064 0.000 2.130 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 103 E C 0.886 177.504 176.600 0.032 0.000 0.998 103 E CA 1.708 58.136 56.400 0.046 0.000 0.806 103 E CB -0.170 29.557 29.700 0.045 0.000 0.738 103 E HN 0.385 nan 8.360 nan 0.000 0.459 104 D N 0.937 121.375 120.400 0.063 0.000 2.149 104 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 104 D C 2.112 178.373 176.300 -0.065 0.000 0.967 104 D CA 1.357 55.372 54.000 0.024 0.000 0.848 104 D CB -0.286 40.663 40.800 0.250 0.000 0.998 104 D HN 0.321 nan 8.370 nan 0.000 0.474 105 A N 1.535 124.398 122.820 0.073 0.000 1.940 105 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 105 A C 2.267 179.897 177.584 0.077 0.000 1.176 105 A CA 2.113 54.223 52.037 0.121 0.000 0.631 105 A CB -0.670 18.444 19.000 0.190 0.000 0.814 105 A HN 0.233 nan 8.150 nan 0.000 0.446 106 A N -0.460 122.390 122.820 0.051 0.000 2.178 106 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 106 A C 1.949 179.535 177.584 0.003 0.000 1.157 106 A CA 1.599 53.667 52.037 0.052 0.000 0.689 106 A CB -0.426 18.604 19.000 0.050 0.000 0.787 106 A HN 0.603 nan 8.150 nan 0.000 0.465 107 K N -0.898 119.439 120.400 -0.105 0.000 2.147 107 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 107 K C 1.690 178.239 176.600 -0.085 0.000 1.049 107 K CA 1.305 57.496 56.287 -0.160 0.000 0.936 107 K CB -0.298 32.008 32.500 -0.324 0.000 0.722 107 K HN 0.607 nan 8.250 nan 0.000 0.446 108 H N 0.840 119.965 119.070 0.092 0.000 2.421 108 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 108 H C 2.131 177.579 175.328 0.199 0.000 1.087 108 H CA 1.061 57.255 56.048 0.244 0.000 1.330 108 H CB -0.121 29.745 29.762 0.174 0.000 1.388 108 H HN 0.161 nan 8.280 nan 0.000 0.526 109 L N 0.431 121.775 121.223 0.202 0.000 2.056 109 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 109 L C 2.284 179.206 176.870 0.088 0.000 1.078 109 L CA 1.123 56.033 54.840 0.118 0.000 0.749 109 L CB -0.404 41.694 42.059 0.065 0.000 0.901 109 L HN 0.223 nan 8.230 nan 0.000 0.433 110 E N 0.485 120.721 120.200 0.060 0.000 2.265 110 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 110 E C 1.899 178.526 176.600 0.044 0.000 0.996 110 E CA 0.970 57.388 56.400 0.029 0.000 0.832 110 E CB -0.096 29.603 29.700 -0.002 0.000 0.756 110 E HN 0.471 nan 8.360 nan 0.000 0.491 111 A N 0.011 122.889 122.820 0.097 0.000 2.251 111 A HA 0.336 4.656 4.320 -0.000 0.000 0.209 111 A C 1.629 179.310 177.584 0.162 0.000 1.187 111 A CA 0.714 52.812 52.037 0.102 0.000 0.823 111 A CB -0.020 19.047 19.000 0.111 0.000 0.846 111 A HN 0.327 nan 8.150 nan 0.000 0.486 112 G N -2.163 106.732 108.800 0.159 0.000 2.211 112 G HA2 0.143 4.103 3.960 -0.000 0.000 0.201 112 G HA3 0.143 4.103 3.960 -0.000 0.000 0.201 112 G C 0.495 175.492 174.900 0.162 0.000 0.997 112 G CA 0.073 45.261 45.100 0.145 0.000 0.652 112 G HN 1.458 nan 8.290 nan 0.000 0.500 113 A N 0.019 122.963 122.820 0.207 0.000 2.332 113 A HA 0.752 5.072 4.320 -0.000 0.000 0.258 113 A C 1.171 178.783 177.584 0.047 0.000 1.087 113 A CA 0.991 53.082 52.037 0.090 0.000 0.802 113 A CB 0.466 19.466 19.000 0.001 0.000 1.042 113 A HN 0.331 nan 8.150 nan 0.000 0.489 114 K N -0.164 120.244 120.400 0.013 0.000 2.329 114 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 114 K C -0.168 176.467 176.600 0.058 0.000 1.085 114 K CA 0.563 56.860 56.287 0.017 0.000 0.961 114 K CB 0.197 32.709 32.500 0.021 0.000 0.971 114 K HN 0.458 nan 8.250 nan 0.000 0.502 115 K N 1.256 121.684 120.400 0.046 0.000 2.426 115 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 115 K C -1.082 175.528 176.600 0.017 0.000 0.941 115 K CA -0.727 55.612 56.287 0.086 0.000 0.808 115 K CB 2.885 35.435 32.500 0.083 0.000 1.265 115 K HN -0.243 nan 8.250 nan 0.000 0.432 116 V N 3.169 123.117 119.914 0.056 0.000 2.525 116 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 116 V C -0.252 175.860 176.094 0.030 0.000 1.034 116 V CA -0.799 61.513 62.300 0.020 0.000 0.863 116 V CB 1.730 33.619 31.823 0.109 0.000 0.999 116 V HN 0.603 nan 8.190 nan 0.000 0.423 117 I N 5.770 126.332 120.570 -0.014 0.000 2.306 117 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 117 I C -0.197 175.950 176.117 0.049 0.000 1.036 117 I CA -0.264 61.039 61.300 0.005 0.000 1.221 117 I CB 1.168 39.147 38.000 -0.035 0.000 1.385 117 I HN 0.452 nan 8.210 nan 0.000 0.472 118 I N 5.674 126.296 120.570 0.087 0.000 2.396 118 I HA 0.014 4.184 4.170 -0.000 0.000 0.289 118 I C 1.179 177.390 176.117 0.157 0.000 1.056 118 I CA 0.029 61.406 61.300 0.128 0.000 1.365 118 I CB 1.121 39.198 38.000 0.129 0.000 1.407 118 I HN 0.632 nan 8.210 nan 0.000 0.509 119 S N 5.303 121.120 115.700 0.194 0.000 3.033 119 S HA 0.575 5.045 4.470 -0.000 0.000 0.258 119 S C 0.145 174.901 174.600 0.261 0.000 1.207 119 S CA -0.236 58.164 58.200 0.333 0.000 1.248 119 S CB -0.365 63.041 63.200 0.344 0.000 0.932 119 S HN 0.781 nan 8.310 nan 0.000 0.472 120 A N 0.424 123.360 122.820 0.195 0.000 2.490 120 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 120 A C -3.272 174.361 177.584 0.080 0.000 1.047 120 A CA -1.422 50.663 52.037 0.081 0.000 0.632 120 A CB -0.218 18.797 19.000 0.024 0.000 1.323 120 A HN 0.290 nan 8.150 nan 0.000 0.448 121 P HA 0.250 nan 4.420 nan 0.000 0.271 121 P C -0.812 176.515 177.300 0.046 0.000 1.233 121 P CA 0.196 63.320 63.100 0.039 0.000 0.795 121 P CB 0.365 32.076 31.700 0.019 0.000 0.936 122 K N 1.826 122.254 120.400 0.048 0.000 2.565 122 K HA 0.235 4.555 4.320 -0.000 0.000 0.249 122 K C -0.666 175.959 176.600 0.043 0.000 0.958 122 K CA -0.460 55.850 56.287 0.039 0.000 0.806 122 K CB 0.502 33.026 32.500 0.040 0.000 1.194 122 K HN 0.364 nan 8.250 nan 0.000 0.434 123 N N 1.711 120.430 118.700 0.033 0.000 2.741 123 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 123 N C -0.475 175.057 175.510 0.038 0.000 1.115 123 N CA 1.462 54.533 53.050 0.034 0.000 0.724 123 N CB -0.732 37.778 38.487 0.039 0.000 1.090 123 N HN 0.868 nan 8.380 nan 0.000 0.558 124 E N 0.743 120.962 120.200 0.032 0.000 2.404 124 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 124 E C 0.342 176.942 176.600 0.001 0.000 1.074 124 E CA 0.053 56.471 56.400 0.030 0.000 0.917 124 E CB 0.757 30.471 29.700 0.024 0.000 0.965 124 E HN 0.006 nan 8.360 nan 0.000 0.433 125 D N 1.478 121.878 120.400 0.000 0.000 2.178 125 D HA 0.056 4.696 4.640 -0.000 0.000 0.201 125 D C 0.708 176.858 176.300 -0.249 0.000 0.980 125 D CA 1.156 55.133 54.000 -0.039 0.000 0.842 125 D CB 0.234 41.063 40.800 0.049 0.000 0.948 125 D HN 0.481 nan 8.370 nan 0.000 0.472 126 I N -0.950 119.468 120.570 -0.253 0.000 2.800 126 I HA 0.052 4.222 4.170 -0.000 0.000 0.294 126 I C -1.555 174.488 176.117 -0.123 0.000 1.538 126 I CA -0.261 60.858 61.300 -0.301 0.000 1.010 126 I CB 2.255 39.847 38.000 -0.679 0.000 1.381 126 I HN -0.349 nan 8.210 nan 0.000 0.462 127 T N 7.225 121.732 114.554 -0.078 0.000 2.771 127 T HA 0.640 4.990 4.350 -0.000 0.000 0.281 127 T C -0.449 174.235 174.700 -0.028 0.000 0.982 127 T CA -0.224 61.858 62.100 -0.030 0.000 0.978 127 T CB 0.869 69.728 68.868 -0.015 0.000 0.930 127 T HN 0.270 nan 8.240 nan 0.000 0.447 128 I N 2.693 123.250 120.570 -0.021 0.000 2.569 128 I HA 0.509 4.679 4.170 -0.000 0.000 0.296 128 I C -0.722 175.369 176.117 -0.044 0.000 1.028 128 I CA -1.166 60.113 61.300 -0.034 0.000 1.082 128 I CB 2.305 40.279 38.000 -0.045 0.000 1.264 128 I HN 0.244 nan 8.210 nan 0.000 0.429 129 V N 6.235 126.116 119.914 -0.055 0.000 2.349 129 V HA 0.270 4.390 4.120 -0.000 0.000 0.284 129 V C 0.160 176.200 176.094 -0.090 0.000 1.014 129 V CA -0.643 61.622 62.300 -0.058 0.000 0.826 129 V CB 1.375 33.170 31.823 -0.047 0.000 1.009 129 V HN 0.639 nan 8.190 nan 0.000 0.431 130 M N 4.232 123.765 119.600 -0.112 0.000 2.338 130 M HA 0.376 4.856 4.480 -0.000 0.000 0.360 130 M C 1.238 177.474 176.300 -0.106 0.000 1.547 130 M CA 1.613 56.827 55.300 -0.142 0.000 1.001 130 M CB -0.296 32.222 32.600 -0.138 0.000 2.008 130 M HN 1.019 nan 8.290 nan 0.000 0.464 131 G N 2.391 111.118 108.800 -0.123 0.000 2.194 131 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 131 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 131 G C 0.379 175.240 174.900 -0.065 0.000 0.987 131 G CA 0.157 45.209 45.100 -0.080 0.000 0.635 131 G HN 0.628 nan 8.290 nan 0.000 0.520 132 V N 0.545 120.415 119.914 -0.074 0.000 2.948 132 V HA 0.257 4.377 4.120 -0.000 0.000 0.234 132 V C 1.348 177.412 176.094 -0.051 0.000 1.205 132 V CA 1.642 63.908 62.300 -0.057 0.000 1.234 132 V CB 0.460 32.249 31.823 -0.057 0.000 1.020 132 V HN 0.704 nan 8.190 nan 0.000 0.491 133 N N 0.289 118.952 118.700 -0.061 0.000 2.381 133 N HA -0.024 4.716 4.740 -0.000 0.000 0.257 133 N C 1.262 176.751 175.510 -0.035 0.000 1.409 133 N CA 0.047 53.076 53.050 -0.035 0.000 0.836 133 N CB -0.070 38.407 38.487 -0.017 0.000 1.384 133 N HN 0.508 nan 8.380 nan 0.000 0.490 134 Q N 0.886 120.611 119.800 -0.125 0.000 2.364 134 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 134 Q C 0.119 176.138 176.000 0.031 0.000 0.977 134 Q CA 1.815 57.499 55.803 -0.199 0.000 0.885 134 Q CB -0.477 27.827 28.738 -0.722 0.000 0.941 134 Q HN 0.425 nan 8.270 nan 0.000 0.464 135 D N 1.345 121.773 120.400 0.046 0.000 2.218 135 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 135 D C 1.255 177.656 176.300 0.169 0.000 0.976 135 D CA 0.901 54.989 54.000 0.147 0.000 0.853 135 D CB -0.119 40.727 40.800 0.078 0.000 0.939 135 D HN 0.068 nan 8.370 nan 0.000 0.481 136 K N -0.413 120.076 120.400 0.148 0.000 2.439 136 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 136 K C 0.687 177.446 176.600 0.264 0.000 1.041 136 K CA -0.062 56.319 56.287 0.157 0.000 0.970 136 K CB -0.688 31.880 32.500 0.114 0.000 0.773 136 K HN 0.368 nan 8.250 nan 0.000 0.479 137 Y N 3.130 123.556 120.300 0.210 0.000 2.227 137 Y HA -0.067 4.483 4.550 -0.000 0.000 0.405 137 Y C -1.218 174.772 175.900 0.151 0.000 1.290 137 Y CA -0.266 58.017 58.100 0.305 0.000 1.892 137 Y CB 0.065 38.722 38.460 0.328 0.000 1.626 137 Y HN -0.056 nan 8.280 nan 0.000 0.700 138 P HA 0.136 nan 4.420 nan 0.000 0.411 138 P C 0.224 177.365 177.300 -0.265 0.000 1.133 138 P CA 0.374 63.170 63.100 -0.506 0.000 1.549 138 P CB 1.220 32.809 31.700 -0.186 0.000 1.380 139 K N 0.424 120.649 120.400 -0.292 0.000 2.361 139 K HA 0.328 4.648 4.320 -0.000 0.000 0.196 139 K C 1.683 178.161 176.600 -0.203 0.000 1.039 139 K CA 0.926 57.124 56.287 -0.147 0.000 1.001 139 K CB -0.174 32.254 32.500 -0.120 0.000 0.795 139 K HN 0.118 nan 8.250 nan 0.000 0.495 140 A N 0.063 122.610 122.820 -0.454 0.000 2.138 140 A HA 0.122 4.442 4.320 -0.000 0.000 0.203 140 A C 0.042 177.310 177.584 -0.525 0.000 1.286 140 A CA -0.140 51.636 52.037 -0.436 0.000 0.929 140 A CB -0.100 18.681 19.000 -0.365 0.000 0.975 140 A HN 0.291 nan 8.150 nan 0.000 0.480 141 H N 0.000 118.751 119.070 -0.533 0.000 2.640 141 H HA 0.415 4.971 4.556 -0.000 0.000 0.297 141 H C 0.219 175.365 175.328 -0.303 0.000 1.073 141 H CA -0.611 55.250 56.048 -0.311 0.000 1.305 141 H CB 0.688 30.427 29.762 -0.038 0.000 1.404 141 H HN 0.377 nan 8.280 nan 0.000 0.459 142 H N 1.792 121.001 119.070 0.231 0.000 2.800 142 H HA 0.130 4.686 4.556 -0.000 0.000 0.257 142 H C 0.133 175.545 175.328 0.139 0.000 0.967 142 H CA 0.259 56.407 56.048 0.166 0.000 1.192 142 H CB 1.023 30.851 29.762 0.111 0.000 1.441 142 H HN 0.265 nan 8.280 nan 0.000 0.461 143 V N 3.363 123.406 119.914 0.215 0.000 2.293 143 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 143 V C -0.443 175.714 176.094 0.104 0.000 1.021 143 V CA -0.427 61.964 62.300 0.151 0.000 0.815 143 V CB 0.851 32.756 31.823 0.137 0.000 1.025 143 V HN 0.027 nan 8.190 nan 0.000 0.448 144 I N 3.447 124.071 120.570 0.090 0.000 2.460 144 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 144 I C 0.398 176.541 176.117 0.044 0.000 0.989 144 I CA 0.072 61.402 61.300 0.050 0.000 1.173 144 I CB 2.065 40.088 38.000 0.040 0.000 1.338 144 I HN 0.521 nan 8.210 nan 0.000 0.456 145 S N 3.861 119.580 115.700 0.032 0.000 2.475 145 S HA 0.320 4.790 4.470 -0.000 0.000 0.298 145 S C 0.342 174.972 174.600 0.050 0.000 1.119 145 S CA -0.620 57.614 58.200 0.056 0.000 1.085 145 S CB 0.515 63.748 63.200 0.054 0.000 1.028 145 S HN 0.741 nan 8.310 nan 0.000 0.489 146 N N 3.216 121.971 118.700 0.091 0.000 2.295 146 N HA 0.265 5.005 4.740 -0.000 0.000 0.221 146 N C 0.645 176.277 175.510 0.203 0.000 1.129 146 N CA 0.459 53.546 53.050 0.061 0.000 0.836 146 N CB -0.216 38.222 38.487 -0.081 0.000 1.040 146 N HN 0.903 nan 8.380 nan 0.000 0.494 147 A N 0.425 123.350 122.820 0.174 0.000 6.082 147 A HA -0.240 4.080 4.320 -0.000 0.000 0.269 147 A C 0.198 177.912 177.584 0.217 0.000 2.078 147 A CA 0.766 52.897 52.037 0.156 0.000 0.711 147 A CB -1.862 17.202 19.000 0.107 0.000 1.114 147 A HN 0.632 nan 8.150 nan 0.000 0.371 148 S N -1.099 114.670 115.700 0.116 0.000 2.681 148 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 148 S C 1.183 175.815 174.600 0.053 0.000 1.113 148 S CA 0.609 58.795 58.200 -0.023 0.000 1.013 148 S CB 1.639 64.829 63.200 -0.017 0.000 1.076 148 S HN 2.380 nan 8.310 nan 0.000 0.534 149 S N 0.719 116.381 115.700 -0.063 0.000 2.402 149 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 149 S C 1.591 176.275 174.600 0.139 0.000 1.021 149 S CA 1.472 59.800 58.200 0.213 0.000 0.974 149 S CB -1.486 61.871 63.200 0.263 0.000 0.800 149 S HN 0.783 nan 8.310 nan 0.000 0.484 150 T N 2.180 116.808 114.554 0.124 0.000 2.746 150 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 150 T C 1.958 176.554 174.700 -0.173 0.000 1.039 150 T CA 1.919 63.965 62.100 -0.090 0.000 1.142 150 T CB -0.950 67.981 68.868 0.105 0.000 0.866 150 T HN 0.555 nan 8.240 nan 0.000 0.444 151 T N 2.356 116.873 114.554 -0.062 0.000 2.821 151 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 151 T C 1.977 176.626 174.700 -0.085 0.000 1.046 151 T CA 0.748 62.804 62.100 -0.074 0.000 1.139 151 T CB -0.307 68.548 68.868 -0.022 0.000 0.871 151 T HN 0.379 nan 8.240 nan 0.000 0.454 152 N N 0.416 119.104 118.700 -0.020 0.000 2.309 152 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 152 N C 2.101 177.569 175.510 -0.071 0.000 1.018 152 N CA 0.832 53.881 53.050 -0.002 0.000 0.876 152 N CB -0.227 38.332 38.487 0.120 0.000 0.972 152 N HN 0.408 nan 8.380 nan 0.000 0.434 153 C N 0.137 119.318 119.300 -0.200 0.000 2.505 153 C HA 0.128 4.588 4.460 -0.000 0.000 0.279 153 C C 2.582 177.484 174.990 -0.147 0.000 1.316 153 C CA -0.031 58.839 59.018 -0.247 0.000 1.720 153 C CB -0.990 26.278 27.740 -0.787 0.000 2.050 153 C HN 0.327 nan 8.230 nan 0.000 0.493 154 L N 2.101 123.157 121.223 -0.279 0.000 2.095 154 L HA 0.264 4.604 4.340 -0.000 0.000 0.204 154 L C 2.661 179.151 176.870 -0.634 0.000 1.080 154 L CA 2.364 56.889 54.840 -0.524 0.000 0.759 154 L CB -1.050 40.789 42.059 -0.366 0.000 0.914 154 L HN 0.335 nan 8.230 nan 0.000 0.439 155 A N 0.391 123.011 122.820 -0.332 0.000 1.873 155 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 155 A C 0.145 177.602 177.584 -0.212 0.000 1.193 155 A CA 2.210 54.099 52.037 -0.247 0.000 0.629 155 A CB -2.147 16.768 19.000 -0.142 0.000 0.826 155 A HN 0.436 nan 8.150 nan 0.000 0.447 156 P HA -0.179 nan 4.420 nan 0.000 0.215 156 P C 1.412 178.732 177.300 0.033 0.000 1.157 156 P CA 1.666 64.749 63.100 -0.029 0.000 0.874 156 P CB -0.215 31.504 31.700 0.032 0.000 0.790 157 F N -1.709 118.238 119.950 -0.004 0.000 2.664 157 F HA 0.405 4.932 4.527 -0.000 0.000 0.296 157 F C 1.922 177.739 175.800 0.027 0.000 1.125 157 F CA 0.381 58.392 58.000 0.018 0.000 1.444 157 F CB -1.404 37.611 39.000 0.024 0.000 1.114 157 F HN -0.196 nan 8.300 nan 0.000 0.576 158 A N 1.409 123.971 122.820 -0.429 0.000 1.969 158 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 158 A C 2.404 179.958 177.584 -0.049 0.000 1.169 158 A CA 1.522 53.400 52.037 -0.264 0.000 0.635 158 A CB -0.724 18.048 19.000 -0.381 0.000 0.810 158 A HN 0.493 nan 8.150 nan 0.000 0.445 159 K N 0.005 120.374 120.400 -0.051 0.000 2.002 159 K HA -0.103 4.216 4.320 -0.000 0.000 0.209 159 K C 1.802 178.427 176.600 0.042 0.000 1.048 159 K CA 1.780 58.072 56.287 0.009 0.000 0.930 159 K CB -0.353 32.139 32.500 -0.014 0.000 0.714 159 K HN 0.191 nan 8.250 nan 0.000 0.438 160 V N 2.131 122.075 119.914 0.050 0.000 2.255 160 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 160 V C 2.471 178.568 176.094 0.005 0.000 1.051 160 V CA 1.813 64.132 62.300 0.030 0.000 1.018 160 V CB -0.441 31.437 31.823 0.092 0.000 0.641 160 V HN 0.337 nan 8.190 nan 0.000 0.445 161 L N -0.711 120.593 121.223 0.136 0.000 2.042 161 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 161 L C 2.615 179.576 176.870 0.151 0.000 1.076 161 L CA 2.130 57.106 54.840 0.227 0.000 0.749 161 L CB -0.770 41.480 42.059 0.319 0.000 0.893 161 L HN 0.453 nan 8.230 nan 0.000 0.432 162 H N 0.269 119.354 119.070 0.025 0.000 2.326 162 H HA -0.132 4.424 4.556 0.000 0.000 0.301 162 H C 2.147 177.447 175.328 -0.046 0.000 1.081 162 H CA 1.803 57.854 56.048 0.004 0.000 1.334 162 H CB 0.150 29.905 29.762 -0.010 0.000 1.385 162 H HN 0.295 nan 8.280 nan 0.000 0.504 163 E N -0.439 119.675 120.200 -0.142 0.000 2.106 163 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 163 E C 2.155 178.583 176.600 -0.287 0.000 0.984 163 E CA 1.043 57.313 56.400 -0.217 0.000 0.806 163 E CB 0.054 29.683 29.700 -0.118 0.000 0.750 163 E HN 0.398 nan 8.360 nan 0.000 0.458 164 Q N -0.720 118.838 119.800 -0.404 0.000 2.137 164 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 164 Q C 0.970 176.466 176.000 -0.840 0.000 0.960 164 Q CA 1.280 56.628 55.803 -0.758 0.000 0.847 164 Q CB 0.268 28.269 28.738 -1.230 0.000 0.915 164 Q HN 0.265 nan 8.270 nan 0.000 0.448 165 F N -2.379 117.553 119.950 -0.031 0.000 2.831 165 F HA 0.470 4.997 4.527 -0.000 0.000 0.334 165 F C 0.661 176.439 175.800 -0.037 0.000 1.071 165 F CA 0.108 58.095 58.000 -0.021 0.000 1.172 165 F CB 0.399 39.406 39.000 0.011 0.000 1.054 165 F HN -0.065 nan 8.300 nan 0.000 0.572 166 G N 2.477 111.295 108.800 0.030 0.000 3.396 166 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.682 166 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.682 166 G C -0.690 174.342 174.900 0.219 0.000 0.924 166 G CA -0.801 44.294 45.100 -0.009 0.000 0.770 166 G HN 0.224 nan 8.290 nan 0.000 0.484 167 I N 3.030 123.867 120.570 0.445 0.000 2.325 167 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 167 I C 1.729 177.942 176.117 0.159 0.000 1.019 167 I CA -0.899 60.550 61.300 0.248 0.000 1.302 167 I CB 1.379 39.477 38.000 0.164 0.000 1.401 167 I HN 0.334 nan 8.210 nan 0.000 0.485 168 V N 6.330 126.304 119.914 0.100 0.000 2.302 168 V HA 0.010 4.130 4.120 -0.000 0.000 0.243 168 V C 0.693 176.807 176.094 0.035 0.000 1.036 168 V CA 1.244 63.582 62.300 0.064 0.000 1.020 168 V CB -0.547 31.305 31.823 0.049 0.000 0.657 168 V HN 0.918 nan 8.190 nan 0.000 0.453 169 R N -1.311 119.206 120.500 0.029 0.000 2.709 169 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 169 R C -0.715 175.593 176.300 0.013 0.000 1.038 169 R CA -0.303 55.803 56.100 0.010 0.000 0.872 169 R CB 1.345 31.649 30.300 0.006 0.000 1.259 169 R HN 0.235 nan 8.270 nan 0.000 0.473 170 G N 0.908 109.709 108.800 0.002 0.000 2.623 170 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 170 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 170 G C -1.519 173.380 174.900 -0.001 0.000 1.437 170 G CA -1.080 44.025 45.100 0.008 0.000 0.798 170 G HN 0.389 nan 8.290 nan 0.000 0.488 171 M N 0.646 120.248 119.600 0.004 0.000 2.446 171 M HA 0.554 5.034 4.480 -0.000 0.000 0.294 171 M C -0.427 175.877 176.300 0.007 0.000 1.158 171 M CA -0.699 54.601 55.300 -0.000 0.000 0.899 171 M CB 2.759 35.358 32.600 -0.001 0.000 1.687 171 M HN 0.783 nan 8.290 nan 0.000 0.455 172 M N 0.236 119.837 119.600 0.003 0.000 2.690 172 M HA 0.855 5.335 4.480 -0.000 0.000 0.302 172 M C -1.287 175.018 176.300 0.010 0.000 1.234 172 M CA -0.353 54.954 55.300 0.012 0.000 0.853 172 M CB 2.644 35.252 32.600 0.012 0.000 1.748 172 M HN 0.462 nan 8.290 nan 0.000 0.469 173 T N 0.744 115.307 114.554 0.015 0.000 2.921 173 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 173 T C -1.306 173.414 174.700 0.034 0.000 1.013 173 T CA -0.556 61.555 62.100 0.018 0.000 0.990 173 T CB 1.787 70.659 68.868 0.006 0.000 1.023 173 T HN 0.811 nan 8.240 nan 0.000 0.447 174 T N 2.721 117.315 114.554 0.067 0.000 2.772 174 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 174 T C -0.308 174.462 174.700 0.116 0.000 0.994 174 T CA -0.487 61.686 62.100 0.122 0.000 0.951 174 T CB 0.273 69.282 68.868 0.235 0.000 0.933 174 T HN 0.336 nan 8.240 nan 0.000 0.447 175 V N 7.823 127.775 119.914 0.064 0.000 2.387 175 V HA 0.262 4.382 4.120 -0.000 0.000 0.260 175 V C 0.444 176.578 176.094 0.067 0.000 1.054 175 V CA -0.511 61.816 62.300 0.046 0.000 0.967 175 V CB -0.267 31.551 31.823 -0.008 0.000 1.036 175 V HN 0.799 nan 8.190 nan 0.000 0.481 176 H N 3.396 122.459 119.070 -0.012 0.000 2.469 176 H HA 0.436 4.992 4.556 -0.000 0.000 0.342 176 H C 0.065 175.353 175.328 -0.067 0.000 1.115 176 H CA -0.415 55.605 56.048 -0.047 0.000 1.204 176 H CB 2.009 31.772 29.762 0.002 0.000 1.492 176 H HN 0.572 nan 8.280 nan 0.000 0.499 177 S N 3.405 119.051 115.700 -0.090 0.000 2.573 177 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 177 S C -0.393 174.280 174.600 0.121 0.000 1.346 177 S CA -0.349 57.784 58.200 -0.112 0.000 1.034 177 S CB -0.051 62.969 63.200 -0.301 0.000 0.879 177 S HN 0.487 nan 8.310 nan 0.000 0.528 178 Y N 0.544 120.908 120.300 0.106 0.000 2.426 178 Y HA 0.546 5.096 4.550 0.000 0.000 0.344 178 Y C 0.700 176.650 175.900 0.084 0.000 1.256 178 Y CA -0.987 57.161 58.100 0.081 0.000 1.451 178 Y CB -0.510 37.969 38.460 0.032 0.000 1.342 178 Y HN 0.614 nan 8.280 nan 0.000 0.600 179 T N -2.016 112.743 114.554 0.341 0.000 2.831 179 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 179 T C 0.267 175.067 174.700 0.167 0.000 1.070 179 T CA -1.042 61.200 62.100 0.236 0.000 1.010 179 T CB 1.165 70.118 68.868 0.142 0.000 1.264 179 T HN 0.581 nan 8.240 nan 0.000 0.532 180 N N 0.403 119.173 118.700 0.117 0.000 2.609 180 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 180 N C 0.934 176.480 175.510 0.059 0.000 1.157 180 N CA 0.647 53.740 53.050 0.072 0.000 0.918 180 N CB -0.332 38.190 38.487 0.059 0.000 0.978 180 N HN 0.751 nan 8.380 nan 0.000 0.448 181 D N -0.085 120.357 120.400 0.070 0.000 2.347 181 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 181 D C 0.721 177.114 176.300 0.154 0.000 0.985 181 D CA 0.537 54.593 54.000 0.094 0.000 0.879 181 D CB 0.488 41.340 40.800 0.087 0.000 0.919 181 D HN 0.273 nan 8.370 nan 0.000 0.526 182 Q N -0.472 119.378 119.800 0.082 0.000 2.214 182 Q HA 0.434 4.774 4.340 -0.000 0.000 0.168 182 Q C -0.098 175.927 176.000 0.041 0.000 1.047 182 Q CA -0.554 55.273 55.803 0.038 0.000 1.102 182 Q CB 0.758 29.490 28.738 -0.011 0.000 1.458 182 Q HN -0.074 nan 8.270 nan 0.000 0.561 183 R N 0.135 120.627 120.500 -0.014 0.000 2.744 183 R HA 0.375 4.715 4.340 -0.000 0.000 0.279 183 R C 0.954 177.211 176.300 -0.072 0.000 0.977 183 R CA -0.393 55.696 56.100 -0.018 0.000 0.906 183 R CB 0.916 31.225 30.300 0.014 0.000 1.197 183 R HN 0.633 nan 8.270 nan 0.000 0.463 184 I N 0.848 121.376 120.570 -0.070 0.000 2.193 184 I HA -0.086 4.084 4.170 -0.000 0.000 0.240 184 I C 0.505 176.581 176.117 -0.067 0.000 1.084 184 I CA 1.442 62.687 61.300 -0.091 0.000 1.365 184 I CB 0.166 38.124 38.000 -0.071 0.000 1.064 184 I HN 0.204 nan 8.210 nan 0.000 0.410 185 L N 1.106 122.304 121.223 -0.042 0.000 2.504 185 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 185 L C -1.415 175.444 176.870 -0.019 0.000 0.975 185 L CA -0.816 54.006 54.840 -0.030 0.000 0.864 185 L CB 1.563 43.607 42.059 -0.025 0.000 1.212 185 L HN 0.055 nan 8.230 nan 0.000 0.416 186 D N 3.596 123.986 120.400 -0.017 0.000 3.651 186 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 186 D C -0.730 175.570 176.300 0.001 0.000 1.196 186 D CA 1.388 55.383 54.000 -0.008 0.000 0.897 186 D CB -0.272 40.523 40.800 -0.008 0.000 0.872 186 D HN 0.249 nan 8.370 nan 0.000 0.441 187 L N 1.907 123.137 121.223 0.013 0.000 2.333 187 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 187 L C -1.914 174.983 176.870 0.044 0.000 1.014 187 L CA -2.247 52.605 54.840 0.021 0.000 0.820 187 L CB 1.913 43.984 42.059 0.019 0.000 1.352 187 L HN 0.005 nan 8.230 nan 0.000 0.421 191 K N 0.965 121.422 120.400 0.095 0.000 2.113 191 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 191 K C 0.305 177.029 176.600 0.207 0.000 1.047 191 K CA 1.456 57.815 56.287 0.120 0.000 0.928 191 K CB 0.087 32.608 32.500 0.034 0.000 0.716 191 K HN 0.311 nan 8.250 nan 0.000 0.446 192 D N 0.809 121.460 120.400 0.418 0.000 2.380 192 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 192 D C 0.916 177.207 176.300 -0.016 0.000 1.154 192 D CA -0.069 53.987 54.000 0.094 0.000 0.859 192 D CB 0.773 41.542 40.800 -0.053 0.000 1.045 192 D HN -0.030 nan 8.370 nan 0.000 0.495 193 L N 3.485 124.710 121.223 0.003 0.000 2.349 193 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 193 L C 2.335 179.174 176.870 -0.052 0.000 1.130 193 L CA 0.655 55.488 54.840 -0.011 0.000 0.791 193 L CB -0.148 41.911 42.059 -0.000 0.000 0.918 193 L HN 0.289 nan 8.230 nan 0.000 0.444 194 R N 0.199 120.649 120.500 -0.083 0.000 2.066 194 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 194 R C 2.105 178.318 176.300 -0.144 0.000 1.122 194 R CA 0.741 56.788 56.100 -0.089 0.000 0.974 194 R CB -0.350 29.904 30.300 -0.076 0.000 0.871 194 R HN 0.359 nan 8.270 nan 0.000 0.435 195 R N 0.810 121.144 120.500 -0.275 0.000 2.316 195 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 195 R C 1.857 177.949 176.300 -0.346 0.000 1.029 195 R CA 0.688 56.540 56.100 -0.413 0.000 1.018 195 R CB -0.074 29.736 30.300 -0.816 0.000 0.888 195 R HN 0.159 nan 8.270 nan 0.000 0.471 196 A N 1.102 123.803 122.820 -0.198 0.000 2.119 196 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 196 A C 0.652 178.217 177.584 -0.032 0.000 1.152 196 A CA 0.459 52.477 52.037 -0.031 0.000 0.708 196 A CB 0.110 19.126 19.000 0.025 0.000 0.805 196 A HN 0.012 nan 8.150 nan 0.000 0.460 197 R N -0.051 120.416 120.500 -0.056 0.000 2.459 197 R HA 0.471 4.811 4.340 -0.000 0.000 0.281 197 R C 0.266 176.540 176.300 -0.044 0.000 1.050 197 R CA 0.109 56.186 56.100 -0.040 0.000 1.055 197 R CB -0.130 30.148 30.300 -0.035 0.000 1.045 197 R HN 0.214 nan 8.270 nan 0.000 0.495 198 A N 2.186 124.983 122.820 -0.038 0.000 2.547 198 A HA 0.041 4.361 4.320 -0.000 0.000 0.269 198 A C 1.540 179.090 177.584 -0.057 0.000 1.041 198 A CA 0.857 52.864 52.037 -0.050 0.000 0.855 198 A CB -0.409 18.568 19.000 -0.038 0.000 0.934 198 A HN 0.862 nan 8.150 nan 0.000 0.521 199 A N 3.309 126.071 122.820 -0.097 0.000 1.940 199 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 199 A C 2.156 179.716 177.584 -0.040 0.000 1.176 199 A CA 2.064 54.044 52.037 -0.095 0.000 0.631 199 A CB -0.475 18.388 19.000 -0.228 0.000 0.814 199 A HN 1.868 nan 8.150 nan 0.000 0.446 200 A N -1.465 121.294 122.820 -0.102 0.000 2.278 200 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 200 A C 1.462 179.066 177.584 0.033 0.000 1.213 200 A CA 0.617 52.661 52.037 0.011 0.000 0.840 200 A CB -0.056 18.921 19.000 -0.038 0.000 0.866 200 A HN 0.380 nan 8.150 nan 0.000 0.489 201 E N -0.556 119.651 120.200 0.012 0.000 2.465 201 E HA 0.197 4.547 4.350 -0.000 0.000 0.209 201 E C -0.193 176.417 176.600 0.018 0.000 0.951 201 E CA 0.377 56.784 56.400 0.012 0.000 0.997 201 E CB 0.673 30.371 29.700 -0.003 0.000 1.025 201 E HN 0.398 nan 8.360 nan 0.000 0.500 202 S N -0.147 115.567 115.700 0.022 0.000 2.697 202 S HA 0.544 5.014 4.470 -0.000 0.000 0.289 202 S C -0.228 174.390 174.600 0.030 0.000 1.149 202 S CA -0.664 57.548 58.200 0.020 0.000 0.850 202 S CB 1.759 64.963 63.200 0.006 0.000 1.151 202 S HN -0.022 nan 8.310 nan 0.000 0.491 203 I N 1.851 122.434 120.570 0.022 0.000 2.325 203 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 203 I C -0.928 175.197 176.117 0.013 0.000 1.019 203 I CA -0.106 61.208 61.300 0.023 0.000 1.302 203 I CB 0.534 38.545 38.000 0.017 0.000 1.401 203 I HN 0.378 nan 8.210 nan 0.000 0.485 204 I N 8.724 129.303 120.570 0.014 0.000 2.437 204 I HA 0.316 4.486 4.170 -0.000 0.000 0.279 204 I C -2.439 173.672 176.117 -0.011 0.000 1.028 204 I CA -1.996 59.302 61.300 -0.005 0.000 1.142 204 I CB 1.354 39.346 38.000 -0.014 0.000 1.266 204 I HN 0.210 nan 8.210 nan 0.000 0.461 205 P HA 0.146 nan 4.420 nan 0.000 0.271 205 P C -0.347 176.936 177.300 -0.028 0.000 1.216 205 P CA 0.166 63.258 63.100 -0.014 0.000 0.771 205 P CB 0.956 32.650 31.700 -0.011 0.000 0.864 206 T N 0.707 115.243 114.554 -0.029 0.000 2.889 206 T HA 0.490 4.840 4.350 -0.000 0.000 0.315 206 T C -0.692 173.990 174.700 -0.030 0.000 1.291 206 T CA -0.524 61.551 62.100 -0.042 0.000 1.028 206 T CB 0.671 69.499 68.868 -0.066 0.000 1.235 206 T HN 0.389 nan 8.240 nan 0.000 0.491 207 T N 0.816 115.354 114.554 -0.027 0.000 2.868 207 T HA 0.619 4.969 4.350 -0.000 0.000 0.292 207 T C 0.096 174.783 174.700 -0.022 0.000 1.028 207 T CA -0.485 61.604 62.100 -0.019 0.000 1.059 207 T CB 1.299 70.160 68.868 -0.012 0.000 0.991 207 T HN 0.675 nan 8.240 nan 0.000 0.531 208 T N -0.418 114.126 114.554 -0.016 0.000 2.956 208 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 208 T C 0.808 175.500 174.700 -0.013 0.000 1.151 208 T CA -0.170 61.921 62.100 -0.016 0.000 1.024 208 T CB 1.243 70.105 68.868 -0.010 0.000 1.140 208 T HN 0.910 nan 8.240 nan 0.000 0.473 209 G N 1.312 110.104 108.800 -0.013 0.000 3.233 209 G HA2 0.429 4.389 3.960 -0.000 0.000 0.234 209 G HA3 0.429 4.389 3.960 -0.000 0.000 0.234 209 G C 1.477 176.366 174.900 -0.019 0.000 1.137 209 G CA 0.613 45.704 45.100 -0.014 0.000 0.763 209 G HN 0.938 nan 8.290 nan 0.000 0.549 210 A N 1.392 124.201 122.820 -0.018 0.000 1.892 210 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 210 A C 2.759 180.314 177.584 -0.048 0.000 1.188 210 A CA 2.399 54.420 52.037 -0.028 0.000 0.631 210 A CB -0.697 18.291 19.000 -0.020 0.000 0.822 210 A HN 0.745 nan 8.150 nan 0.000 0.447 211 A N -0.503 122.289 122.820 -0.046 0.000 1.902 211 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 211 A C 2.132 179.681 177.584 -0.058 0.000 1.181 211 A CA 1.785 53.786 52.037 -0.059 0.000 0.623 211 A CB -0.413 18.560 19.000 -0.044 0.000 0.818 211 A HN 0.561 nan 8.150 nan 0.000 0.443 212 K N -0.315 120.059 120.400 -0.042 0.000 2.057 212 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 212 K C 2.247 178.822 176.600 -0.042 0.000 1.050 212 K CA 1.005 57.269 56.287 -0.039 0.000 0.935 212 K CB -0.335 32.148 32.500 -0.027 0.000 0.715 212 K HN 0.417 nan 8.250 nan 0.000 0.439 213 A N 1.323 124.121 122.820 -0.038 0.000 2.024 213 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 213 A C 2.294 179.849 177.584 -0.049 0.000 1.164 213 A CA 1.297 53.313 52.037 -0.034 0.000 0.643 213 A CB -0.717 18.268 19.000 -0.024 0.000 0.806 213 A HN 0.079 nan 8.150 nan 0.000 0.451 214 V N -0.226 119.647 119.914 -0.069 0.000 2.453 214 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 214 V C 2.945 178.990 176.094 -0.082 0.000 1.068 214 V CA 1.888 64.133 62.300 -0.091 0.000 1.070 214 V CB -1.229 30.519 31.823 -0.125 0.000 0.664 214 V HN 0.634 nan 8.190 nan 0.000 0.461 215 A N -0.483 122.294 122.820 -0.072 0.000 2.070 215 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 215 A C 2.167 179.722 177.584 -0.048 0.000 1.159 215 A CA 1.365 53.364 52.037 -0.064 0.000 0.656 215 A CB -0.459 18.508 19.000 -0.055 0.000 0.800 215 A HN 0.546 nan 8.150 nan 0.000 0.453 216 L N -0.404 120.794 121.223 -0.041 0.000 2.201 216 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 216 L C 2.272 179.123 176.870 -0.032 0.000 1.105 216 L CA 1.411 56.232 54.840 -0.032 0.000 0.775 216 L CB -0.215 41.828 42.059 -0.026 0.000 0.913 216 L HN 0.477 nan 8.230 nan 0.000 0.440 217 V N -4.657 115.233 119.914 -0.040 0.000 3.621 217 V HA 0.196 4.316 4.120 -0.000 0.000 0.263 217 V C 0.854 176.923 176.094 -0.041 0.000 1.272 217 V CA -0.032 62.245 62.300 -0.039 0.000 1.080 217 V CB 0.338 32.133 31.823 -0.046 0.000 0.816 217 V HN 0.169 nan 8.190 nan 0.000 0.451 218 L N 1.130 122.320 121.223 -0.055 0.000 2.488 218 L HA 0.444 4.784 4.340 -0.000 0.000 0.250 218 L C -1.913 174.915 176.870 -0.070 0.000 1.280 218 L CA -1.384 53.420 54.840 -0.061 0.000 0.929 218 L CB 1.796 43.802 42.059 -0.089 0.000 1.200 218 L HN 0.021 nan 8.230 nan 0.000 0.495 219 P HA -0.240 nan 4.420 nan 0.000 0.218 219 P C 1.060 178.330 177.300 -0.051 0.000 1.152 219 P CA 1.484 64.562 63.100 -0.037 0.000 0.857 219 P CB 0.332 32.023 31.700 -0.015 0.000 0.787 220 E N -1.068 119.100 120.200 -0.055 0.000 2.333 220 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 220 E C 1.294 177.782 176.600 -0.186 0.000 1.007 220 E CA 0.599 56.958 56.400 -0.067 0.000 0.845 220 E CB -0.419 29.298 29.700 0.030 0.000 0.766 220 E HN 0.325 nan 8.360 nan 0.000 0.507 221 L N 0.771 121.861 121.223 -0.222 0.000 2.653 221 L HA 0.110 4.450 4.340 -0.000 0.000 0.231 221 L C 0.834 177.627 176.870 -0.128 0.000 1.153 221 L CA -0.228 54.472 54.840 -0.233 0.000 0.933 221 L CB -0.016 41.889 42.059 -0.256 0.000 1.175 221 L HN -0.062 nan 8.230 nan 0.000 0.473 222 K N 1.235 121.581 120.400 -0.091 0.000 2.484 222 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 222 K C 1.176 177.747 176.600 -0.049 0.000 1.013 222 K CA 0.958 57.210 56.287 -0.059 0.000 1.029 222 K CB 0.406 32.881 32.500 -0.041 0.000 0.902 222 K HN 0.262 nan 8.250 nan 0.000 0.481 223 G N 3.731 112.506 108.800 -0.041 0.000 2.175 223 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 223 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 223 G C 0.609 175.489 174.900 -0.033 0.000 0.979 223 G CA 0.862 45.943 45.100 -0.031 0.000 0.663 223 G HN 0.769 nan 8.290 nan 0.000 0.533 224 K N -0.999 119.373 120.400 -0.047 0.000 2.354 224 K HA 0.415 4.735 4.320 -0.000 0.000 0.194 224 K C 0.813 177.388 176.600 -0.040 0.000 1.045 224 K CA 0.248 56.509 56.287 -0.043 0.000 1.026 224 K CB 0.462 32.925 32.500 -0.061 0.000 0.866 224 K HN 0.400 nan 8.250 nan 0.000 0.530 225 L N 0.495 121.689 121.223 -0.048 0.000 2.341 225 L HA 0.431 4.771 4.340 -0.000 0.000 0.267 225 L C -0.604 176.244 176.870 -0.036 0.000 1.009 225 L CA -1.083 53.730 54.840 -0.045 0.000 0.819 225 L CB 1.705 43.724 42.059 -0.066 0.000 1.323 225 L HN -0.080 nan 8.230 nan 0.000 0.425 226 N N -0.214 118.470 118.700 -0.028 0.000 2.927 226 N HA 0.839 5.579 4.740 -0.000 0.000 0.248 226 N C -1.116 174.384 175.510 -0.017 0.000 1.443 226 N CA 0.112 53.149 53.050 -0.022 0.000 0.870 226 N CB 2.619 41.097 38.487 -0.016 0.000 1.444 226 N HN 0.824 nan 8.380 nan 0.000 0.519 227 G N -0.452 108.340 108.800 -0.014 0.000 2.428 227 G HA2 0.558 4.518 3.960 -0.000 0.000 0.304 227 G HA3 0.558 4.518 3.960 -0.000 0.000 0.304 227 G C -1.537 173.360 174.900 -0.005 0.000 1.303 227 G CA -0.224 44.872 45.100 -0.008 0.000 0.825 227 G HN 0.756 nan 8.290 nan 0.000 0.484 228 M N -1.476 118.124 119.600 0.000 0.000 2.843 228 M HA 0.913 5.393 4.480 -0.000 0.000 0.273 228 M C -0.927 175.379 176.300 0.010 0.000 1.286 228 M CA -1.047 54.254 55.300 0.000 0.000 0.807 228 M CB 1.802 34.401 32.600 -0.002 0.000 1.684 228 M HN 1.680 nan 8.290 nan 0.000 0.458 229 A N 1.176 124.000 122.820 0.006 0.000 2.430 229 A HA 0.949 5.269 4.320 -0.000 0.000 0.300 229 A C -1.286 176.307 177.584 0.014 0.000 1.124 229 A CA -0.910 51.139 52.037 0.020 0.000 0.766 229 A CB 2.189 21.188 19.000 -0.003 0.000 1.328 229 A HN 0.939 nan 8.150 nan 0.000 0.424 230 M N 2.391 122.012 119.600 0.034 0.000 2.060 230 M HA 0.295 4.775 4.480 -0.000 0.000 0.275 230 M C -0.775 175.555 176.300 0.051 0.000 0.919 230 M CA -0.581 54.735 55.300 0.028 0.000 0.970 230 M CB 1.501 34.115 32.600 0.023 0.000 1.670 230 M HN 0.595 nan 8.290 nan 0.000 0.440 231 R N 2.276 122.801 120.500 0.041 0.000 2.347 231 R HA 0.508 4.848 4.340 -0.000 0.000 0.304 231 R C -0.364 175.985 176.300 0.081 0.000 1.072 231 R CA -0.150 55.994 56.100 0.073 0.000 0.980 231 R CB 0.478 30.808 30.300 0.050 0.000 0.986 231 R HN 0.584 nan 8.270 nan 0.000 0.448 232 V N 0.727 120.697 119.914 0.094 0.000 3.126 232 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 232 V C -2.376 173.792 176.094 0.123 0.000 1.138 232 V CA -2.736 59.614 62.300 0.084 0.000 1.034 232 V CB 2.275 34.127 31.823 0.048 0.000 1.075 232 V HN 0.433 nan 8.190 nan 0.000 0.442 233 P HA 0.193 nan 4.420 nan 0.000 0.237 233 P C -0.308 177.031 177.300 0.065 0.000 1.701 233 P CA 0.586 63.803 63.100 0.196 0.000 0.955 233 P CB -0.793 30.992 31.700 0.142 0.000 1.937 234 T N -3.192 111.261 114.554 -0.168 0.000 2.893 234 T HA 0.422 4.772 4.350 -0.000 0.000 0.293 234 T C -2.312 171.903 174.700 -0.808 0.000 1.027 234 T CA -2.415 59.508 62.100 -0.296 0.000 0.988 234 T CB 2.505 71.269 68.868 -0.174 0.000 1.043 234 T HN -0.171 nan 8.240 nan 0.000 0.461 235 P HA 0.104 nan 4.420 nan 0.000 0.227 235 P C 0.004 177.054 177.300 -0.416 0.000 1.161 235 P CA 0.582 63.281 63.100 -0.669 0.000 0.788 235 P CB 0.129 31.705 31.700 -0.206 0.000 0.822 236 N N -1.704 116.805 118.700 -0.318 0.000 3.043 236 N HA 0.351 5.091 4.740 -0.000 0.000 0.243 236 N C -1.941 173.450 175.510 -0.198 0.000 1.347 236 N CA -0.373 52.541 53.050 -0.227 0.000 0.896 236 N CB 1.255 39.635 38.487 -0.178 0.000 1.501 236 N HN -0.278 nan 8.380 nan 0.000 0.504 237 V N 0.227 120.009 119.914 -0.220 0.000 3.313 237 V HA -0.045 4.075 4.120 -0.000 0.000 0.477 237 V C -0.768 175.134 176.094 -0.320 0.000 0.682 237 V CA 0.134 62.309 62.300 -0.208 0.000 2.019 237 V CB -1.234 30.554 31.823 -0.058 0.000 2.473 237 V HN 0.833 nan 8.190 nan 0.000 0.500 238 S N 1.928 117.301 115.700 -0.546 0.000 2.732 238 S HA 0.942 5.412 4.470 -0.000 0.000 0.293 238 S C -0.660 173.752 174.600 -0.314 0.000 1.159 238 S CA -0.263 57.569 58.200 -0.613 0.000 0.847 238 S CB 2.524 65.001 63.200 -1.205 0.000 1.169 238 S HN 1.824 nan 8.310 nan 0.000 0.501 239 V N 1.245 121.130 119.914 -0.048 0.000 2.851 239 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 239 V C -1.519 174.638 176.094 0.106 0.000 1.129 239 V CA -0.468 61.820 62.300 -0.021 0.000 0.932 239 V CB 1.857 33.297 31.823 -0.639 0.000 1.024 239 V HN 0.692 nan 8.190 nan 0.000 0.426 240 V N 5.044 125.006 119.914 0.079 0.000 2.439 240 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 240 V C -0.472 175.603 176.094 -0.032 0.000 1.039 240 V CA -0.225 62.105 62.300 0.050 0.000 0.913 240 V CB 1.740 33.608 31.823 0.074 0.000 0.983 240 V HN 0.961 nan 8.190 nan 0.000 0.460 241 D N 4.497 124.891 120.400 -0.010 0.000 2.446 241 D HA 0.368 5.008 4.640 -0.000 0.000 0.251 241 D C -1.009 175.305 176.300 0.023 0.000 1.137 241 D CA -0.352 53.626 54.000 -0.037 0.000 0.890 241 D CB 1.298 42.060 40.800 -0.062 0.000 1.071 241 D HN 0.333 nan 8.370 nan 0.000 0.528 242 L N 4.195 125.461 121.223 0.072 0.000 2.295 242 L HA 0.599 4.939 4.340 -0.000 0.000 0.285 242 L C -1.352 175.557 176.870 0.065 0.000 1.035 242 L CA -0.602 54.301 54.840 0.106 0.000 0.806 242 L CB 1.736 43.944 42.059 0.249 0.000 1.214 242 L HN 0.177 nan 8.230 nan 0.000 0.426 243 V N 5.256 125.196 119.914 0.042 0.000 2.409 243 V HA 0.909 5.029 4.120 -0.000 0.000 0.291 243 V C -0.079 176.036 176.094 0.034 0.000 1.020 243 V CA -0.115 62.201 62.300 0.026 0.000 0.848 243 V CB 1.059 32.887 31.823 0.009 0.000 0.990 243 V HN 0.996 nan 8.190 nan 0.000 0.430 244 A N 4.088 126.932 122.820 0.040 0.000 2.539 244 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 244 A C -0.836 176.770 177.584 0.036 0.000 1.073 244 A CA -0.703 51.361 52.037 0.044 0.000 0.700 244 A CB 1.659 20.701 19.000 0.070 0.000 1.296 244 A HN 0.599 nan 8.150 nan 0.000 0.405 245 E N 0.874 121.095 120.200 0.035 0.000 2.227 245 E HA 0.464 4.814 4.350 -0.000 0.000 0.282 245 E C -1.103 175.527 176.600 0.051 0.000 1.015 245 E CA -0.365 56.053 56.400 0.030 0.000 0.823 245 E CB 1.533 31.248 29.700 0.025 0.000 1.081 245 E HN 0.405 nan 8.360 nan 0.000 0.396 246 L N 2.332 123.581 121.223 0.043 0.000 2.334 246 L HA 0.221 4.561 4.340 -0.000 0.000 0.270 246 L C 1.565 178.472 176.870 0.063 0.000 1.018 246 L CA -0.029 54.854 54.840 0.073 0.000 0.811 246 L CB 1.020 43.108 42.059 0.049 0.000 1.271 246 L HN 0.534 nan 8.230 nan 0.000 0.443 247 E N 0.605 120.859 120.200 0.089 0.000 2.060 247 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 247 E C -0.197 176.437 176.600 0.058 0.000 0.974 247 E CA 0.675 57.115 56.400 0.066 0.000 0.808 247 E CB 0.176 29.915 29.700 0.065 0.000 0.768 247 E HN 0.428 nan 8.360 nan 0.000 0.453 248 K N 1.795 122.249 120.400 0.090 0.000 2.218 248 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 248 K C -0.137 176.469 176.600 0.010 0.000 1.022 248 K CA -0.173 56.162 56.287 0.079 0.000 0.946 248 K CB 1.156 33.761 32.500 0.177 0.000 1.000 248 K HN -0.019 nan 8.250 nan 0.000 0.468 249 E N 2.577 122.774 120.200 -0.006 0.000 2.324 249 E HA 0.131 4.481 4.350 -0.000 0.000 0.271 249 E C -0.730 175.815 176.600 -0.092 0.000 1.028 249 E CA -0.533 55.841 56.400 -0.043 0.000 0.890 249 E CB 0.624 30.310 29.700 -0.022 0.000 1.004 249 E HN 0.398 nan 8.360 nan 0.000 0.431 250 V N 0.904 120.724 119.914 -0.157 0.000 3.160 250 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 250 V C -0.252 175.745 176.094 -0.162 0.000 1.181 250 V CA -0.547 61.615 62.300 -0.230 0.000 1.047 250 V CB 1.609 33.111 31.823 -0.536 0.000 1.068 250 V HN 0.747 nan 8.190 nan 0.000 0.441 251 T N -1.774 112.694 114.554 -0.143 0.000 2.942 251 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 251 T C 0.868 175.513 174.700 -0.092 0.000 1.044 251 T CA -0.023 62.024 62.100 -0.089 0.000 1.023 251 T CB 1.516 70.354 68.868 -0.050 0.000 1.123 251 T HN 0.794 nan 8.240 nan 0.000 0.512 252 V N 1.006 120.886 119.914 -0.057 0.000 2.332 252 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 252 V C 2.743 178.832 176.094 -0.008 0.000 1.055 252 V CA 2.131 64.408 62.300 -0.037 0.000 1.038 252 V CB -1.103 30.708 31.823 -0.020 0.000 0.651 252 V HN 0.937 nan 8.190 nan 0.000 0.450 253 E N 0.127 120.326 120.200 -0.001 0.000 2.110 253 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 253 E C 2.248 178.868 176.600 0.033 0.000 0.988 253 E CA 1.467 57.881 56.400 0.024 0.000 0.804 253 E CB -0.179 29.531 29.700 0.017 0.000 0.745 253 E HN 0.707 nan 8.360 nan 0.000 0.458 254 E N -0.445 119.761 120.200 0.010 0.000 2.107 254 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 254 E C 2.072 178.741 176.600 0.116 0.000 0.982 254 E CA 0.929 57.358 56.400 0.049 0.000 0.809 254 E CB 0.109 29.813 29.700 0.008 0.000 0.756 254 E HN 0.086 nan 8.360 nan 0.000 0.459 255 V N 2.099 122.017 119.914 0.007 0.000 2.307 255 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 255 V C 1.904 178.107 176.094 0.181 0.000 1.045 255 V CA 1.657 64.010 62.300 0.089 0.000 1.024 255 V CB -0.466 31.335 31.823 -0.038 0.000 0.651 255 V HN 0.252 nan 8.190 nan 0.000 0.449 256 N N 0.371 119.156 118.700 0.142 0.000 2.166 256 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 256 N C 1.834 177.418 175.510 0.123 0.000 1.019 256 N CA 1.581 54.773 53.050 0.236 0.000 0.856 256 N CB -0.432 38.214 38.487 0.265 0.000 0.993 256 N HN 0.492 nan 8.380 nan 0.000 0.426 257 A N 0.779 123.637 122.820 0.063 0.000 1.898 257 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 257 A C 2.352 179.928 177.584 -0.014 0.000 1.181 257 A CA 1.848 53.872 52.037 -0.021 0.000 0.620 257 A CB -0.820 18.191 19.000 0.018 0.000 0.819 257 A HN 0.303 nan 8.150 nan 0.000 0.442 258 A N -0.138 122.738 122.820 0.094 0.000 1.877 258 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 258 A C 2.178 179.791 177.584 0.048 0.000 1.186 258 A CA 1.510 53.593 52.037 0.076 0.000 0.620 258 A CB -0.666 18.427 19.000 0.156 0.000 0.822 258 A HN 0.469 nan 8.150 nan 0.000 0.443 259 L N -0.640 120.648 121.223 0.108 0.000 2.042 259 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 259 L C 2.682 179.578 176.870 0.044 0.000 1.076 259 L CA 2.027 56.946 54.840 0.133 0.000 0.749 259 L CB -0.458 41.742 42.059 0.235 0.000 0.893 259 L HN 0.473 nan 8.230 nan 0.000 0.432 260 K N 0.336 120.617 120.400 -0.200 0.000 2.026 260 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 260 K C 2.169 178.645 176.600 -0.208 0.000 1.048 260 K CA 1.383 57.368 56.287 -0.504 0.000 0.929 260 K CB -0.108 31.778 32.500 -1.023 0.000 0.713 260 K HN 0.257 nan 8.250 nan 0.000 0.439 261 A N 1.016 123.750 122.820 -0.143 0.000 1.940 261 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 261 A C 2.278 179.836 177.584 -0.043 0.000 1.176 261 A CA 1.931 53.920 52.037 -0.080 0.000 0.631 261 A CB -0.703 18.261 19.000 -0.060 0.000 0.814 261 A HN 0.498 nan 8.150 nan 0.000 0.446 262 A N -0.413 122.394 122.820 -0.023 0.000 1.969 262 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 262 A C 2.413 180.007 177.584 0.017 0.000 1.169 262 A CA 1.763 53.801 52.037 0.001 0.000 0.635 262 A CB -0.765 18.248 19.000 0.023 0.000 0.810 262 A HN 0.994 nan 8.150 nan 0.000 0.445 263 A N -0.160 122.676 122.820 0.026 0.000 1.968 263 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 263 A C 1.723 179.323 177.584 0.027 0.000 1.169 263 A CA 1.306 53.372 52.037 0.050 0.000 0.638 263 A CB -0.293 18.766 19.000 0.099 0.000 0.812 263 A HN 0.601 nan 8.150 nan 0.000 0.446 264 E N -0.616 119.583 120.200 -0.003 0.000 2.479 264 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 264 E C 1.196 177.792 176.600 -0.007 0.000 1.049 264 E CA 0.150 56.547 56.400 -0.006 0.000 0.870 264 E CB 0.322 30.006 29.700 -0.026 0.000 0.944 264 E HN 0.559 nan 8.360 nan 0.000 0.492 265 G N 1.861 110.657 108.800 -0.006 0.000 3.414 265 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.196 265 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.196 265 G C 0.916 175.815 174.900 -0.002 0.000 1.486 265 G CA 0.062 45.158 45.100 -0.007 0.000 0.811 265 G HN 0.181 nan 8.290 nan 0.000 0.704 266 E N 0.045 120.243 120.200 -0.004 0.000 2.171 266 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 266 E C 1.711 178.311 176.600 -0.000 0.000 0.997 266 E CA 1.051 57.448 56.400 -0.004 0.000 0.810 266 E CB -0.262 29.433 29.700 -0.008 0.000 0.738 266 E HN 0.310 nan 8.360 nan 0.000 0.467 267 L N 0.996 122.223 121.223 0.007 0.000 2.741 267 L HA 0.199 4.539 4.340 -0.000 0.000 0.237 267 L C 0.778 177.662 176.870 0.023 0.000 1.178 267 L CA -0.450 54.399 54.840 0.015 0.000 0.973 267 L CB 0.059 42.135 42.059 0.029 0.000 1.255 267 L HN 0.033 nan 8.230 nan 0.000 0.498 268 K N 0.744 121.155 120.400 0.019 0.000 2.484 268 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 268 K C 1.257 177.870 176.600 0.021 0.000 1.013 268 K CA 1.107 57.408 56.287 0.023 0.000 1.029 268 K CB 0.395 32.904 32.500 0.016 0.000 0.902 268 K HN 0.233 nan 8.250 nan 0.000 0.481 269 G N 3.458 112.275 108.800 0.028 0.000 2.268 269 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 269 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 269 G C 0.546 175.459 174.900 0.023 0.000 1.010 269 G CA 0.371 45.484 45.100 0.021 0.000 0.618 269 G HN 0.564 nan 8.290 nan 0.000 0.516 270 I N -0.245 120.341 120.570 0.027 0.000 2.899 270 I HA 0.489 4.659 4.170 -0.000 0.000 0.257 270 I C 0.858 177.009 176.117 0.056 0.000 1.115 270 I CA 0.361 61.678 61.300 0.030 0.000 1.451 270 I CB 0.077 38.085 38.000 0.012 0.000 1.251 270 I HN 0.267 nan 8.210 nan 0.000 0.456 271 L N 0.593 121.856 121.223 0.067 0.000 2.329 271 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 271 L C -0.408 176.525 176.870 0.106 0.000 1.014 271 L CA -0.413 54.486 54.840 0.098 0.000 0.814 271 L CB 1.147 43.272 42.059 0.111 0.000 1.257 271 L HN 0.120 nan 8.230 nan 0.000 0.424 272 A N 3.859 126.756 122.820 0.129 0.000 2.430 272 A HA 0.725 5.045 4.320 -0.000 0.000 0.300 272 A C -2.042 175.668 177.584 0.211 0.000 1.124 272 A CA -0.466 51.663 52.037 0.153 0.000 0.766 272 A CB 1.198 20.283 19.000 0.142 0.000 1.328 272 A HN 0.727 nan 8.150 nan 0.000 0.424 273 Y N 0.562 120.902 120.300 0.068 0.000 2.373 273 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 273 Y C -0.324 175.624 175.900 0.079 0.000 0.979 273 Y CA -0.330 57.807 58.100 0.061 0.000 1.080 273 Y CB 1.958 40.443 38.460 0.042 0.000 1.190 273 Y HN 0.754 nan 8.280 nan 0.000 0.446 274 S N 4.366 119.923 115.700 -0.238 0.000 2.532 274 S HA 0.395 4.865 4.470 -0.000 0.000 0.299 274 S C -0.382 174.068 174.600 -0.249 0.000 1.105 274 S CA -0.569 57.566 58.200 -0.109 0.000 1.018 274 S CB 1.247 64.495 63.200 0.080 0.000 1.021 274 S HN 0.892 nan 8.310 nan 0.000 0.483 275 E N 1.977 122.123 120.200 -0.091 0.000 2.465 275 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 275 E C -0.335 176.262 176.600 -0.004 0.000 1.028 275 E CA -0.062 56.306 56.400 -0.053 0.000 0.899 275 E CB 0.446 30.179 29.700 0.055 0.000 1.032 275 E HN 0.600 nan 8.360 nan 0.000 0.468 276 E N 2.067 122.271 120.200 0.005 0.000 2.266 276 E HA 0.148 4.498 4.350 -0.000 0.000 0.277 276 E C -2.193 174.427 176.600 0.034 0.000 1.018 276 E CA -2.105 54.300 56.400 0.009 0.000 0.840 276 E CB 1.163 30.853 29.700 -0.017 0.000 1.082 276 E HN -0.011 nan 8.360 nan 0.000 0.395 277 P HA 0.215 nan 4.420 nan 0.000 0.225 277 P C -0.254 177.071 177.300 0.041 0.000 1.830 277 P CA 0.056 63.187 63.100 0.053 0.000 1.051 277 P CB 0.047 31.767 31.700 0.033 0.000 1.929 278 L N 1.922 123.177 121.223 0.053 0.000 2.472 278 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 278 L C 1.030 177.894 176.870 -0.011 0.000 1.111 278 L CA -1.147 53.661 54.840 -0.054 0.000 0.800 278 L CB 1.132 43.059 42.059 -0.220 0.000 1.286 278 L HN 0.058 nan 8.230 nan 0.000 0.479 279 V N -3.502 116.304 119.914 -0.179 0.000 3.141 279 V HA 0.374 4.494 4.120 -0.000 0.000 0.312 279 V C 0.814 176.640 176.094 -0.446 0.000 1.157 279 V CA -0.054 62.164 62.300 -0.138 0.000 1.041 279 V CB 1.381 33.190 31.823 -0.024 0.000 1.071 279 V HN 0.889 nan 8.190 nan 0.000 0.441 280 S N 0.476 116.006 115.700 -0.283 0.000 2.380 280 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 280 S C 1.781 176.272 174.600 -0.181 0.000 1.043 280 S CA 1.702 59.763 58.200 -0.232 0.000 1.038 280 S CB -0.738 62.531 63.200 0.115 0.000 0.872 280 S HN 0.800 nan 8.310 nan 0.000 0.456 281 R N 1.706 122.119 120.500 -0.145 0.000 2.170 281 R HA -0.050 4.290 4.340 -0.000 0.000 0.242 281 R C 1.507 177.691 176.300 -0.194 0.000 1.145 281 R CA 1.421 57.439 56.100 -0.136 0.000 0.984 281 R CB -1.129 29.107 30.300 -0.107 0.000 0.869 281 R HN 0.601 nan 8.270 nan 0.000 0.455 282 D N -0.771 119.444 120.400 -0.309 0.000 2.310 282 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 282 D C 0.899 176.827 176.300 -0.621 0.000 0.965 282 D CA 0.953 54.675 54.000 -0.463 0.000 0.879 282 D CB -0.037 40.402 40.800 -0.602 0.000 0.921 282 D HN 0.316 nan 8.370 nan 0.000 0.510 283 Y N 0.044 120.154 120.300 -0.317 0.000 2.485 283 Y HA 0.131 4.681 4.550 -0.000 0.000 0.260 283 Y C 0.588 176.419 175.900 -0.115 0.000 1.173 283 Y CA -0.695 57.268 58.100 -0.229 0.000 1.252 283 Y CB -0.133 38.160 38.460 -0.279 0.000 1.123 283 Y HN -0.224 nan 8.280 nan 0.000 0.524 284 N N 0.836 119.525 118.700 -0.018 0.000 2.452 284 N HA 0.302 5.042 4.740 -0.000 0.000 0.266 284 N C 1.003 176.556 175.510 0.071 0.000 1.209 284 N CA 1.494 54.570 53.050 0.045 0.000 0.929 284 N CB 0.480 38.964 38.487 -0.005 0.000 1.063 284 N HN 0.497 nan 8.380 nan 0.000 0.472 285 G N 1.464 110.335 108.800 0.118 0.000 2.213 285 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 285 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 285 G C 0.226 175.110 174.900 -0.027 0.000 0.992 285 G CA 0.165 45.281 45.100 0.027 0.000 0.632 285 G HN 0.833 nan 8.290 nan 0.000 0.511 286 S N 1.055 116.766 115.700 0.018 0.000 2.546 286 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 286 S C 1.818 176.392 174.600 -0.043 0.000 1.290 286 S CA 1.537 59.753 58.200 0.026 0.000 1.069 286 S CB 0.812 64.115 63.200 0.172 0.000 0.846 286 S HN 1.298 nan 8.310 nan 0.000 0.495 287 T N 1.830 116.304 114.554 -0.133 0.000 3.044 287 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 287 T C 0.824 175.451 174.700 -0.122 0.000 1.081 287 T CA 0.317 62.236 62.100 -0.301 0.000 1.040 287 T CB -0.609 67.896 68.868 -0.606 0.000 0.962 287 T HN 0.658 nan 8.240 nan 0.000 0.506 288 V N 0.173 120.078 119.914 -0.016 0.000 3.185 288 V HA 0.462 4.582 4.120 -0.000 0.000 0.305 288 V C 1.217 177.359 176.094 0.080 0.000 1.090 288 V CA -0.219 62.103 62.300 0.037 0.000 1.107 288 V CB 0.937 32.802 31.823 0.070 0.000 1.061 288 V HN 0.220 nan 8.190 nan 0.000 0.480 289 S N 0.629 116.379 115.700 0.083 0.000 2.478 289 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 289 S C 0.798 175.466 174.600 0.114 0.000 1.008 289 S CA 0.901 59.163 58.200 0.103 0.000 0.928 289 S CB -0.008 63.229 63.200 0.062 0.000 0.781 289 S HN 1.099 nan 8.310 nan 0.000 0.518 290 S N 0.563 116.333 115.700 0.115 0.000 2.584 290 S HA 0.443 4.913 4.470 -0.000 0.000 0.280 290 S C -1.445 173.224 174.600 0.116 0.000 1.162 290 S CA -0.524 57.750 58.200 0.124 0.000 0.951 290 S CB 1.485 64.775 63.200 0.150 0.000 1.108 290 S HN 0.039 nan 8.310 nan 0.000 0.464 291 T N 5.526 120.134 114.554 0.090 0.000 2.815 291 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 291 T C -0.173 174.539 174.700 0.019 0.000 1.000 291 T CA -0.535 61.616 62.100 0.084 0.000 0.958 291 T CB 0.453 69.391 68.868 0.117 0.000 0.944 291 T HN 0.562 nan 8.240 nan 0.000 0.442 292 I N 3.239 123.794 120.570 -0.025 0.000 2.598 292 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 292 I C 0.957 176.971 176.117 -0.172 0.000 1.140 292 I CA -0.058 61.144 61.300 -0.163 0.000 1.420 292 I CB 0.273 38.190 38.000 -0.137 0.000 1.387 292 I HN 0.699 nan 8.210 nan 0.000 0.553 293 D N 6.636 126.934 120.400 -0.171 0.000 2.522 293 D HA 0.248 4.888 4.640 -0.000 0.000 0.218 293 D C 1.055 177.246 176.300 -0.181 0.000 1.149 293 D CA -0.171 53.786 54.000 -0.071 0.000 0.981 293 D CB 1.002 41.776 40.800 -0.043 0.000 1.041 293 D HN 0.668 nan 8.370 nan 0.000 0.518 294 A N 3.875 126.501 122.820 -0.322 0.000 1.986 294 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 294 A C 2.190 179.696 177.584 -0.129 0.000 1.171 294 A CA 0.909 52.758 52.037 -0.314 0.000 0.640 294 A CB -0.285 18.340 19.000 -0.625 0.000 0.811 294 A HN 0.680 nan 8.150 nan 0.000 0.451 295 L N -0.583 120.588 121.223 -0.087 0.000 2.275 295 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 295 L C 2.267 179.115 176.870 -0.037 0.000 1.119 295 L CA 1.117 55.936 54.840 -0.035 0.000 0.790 295 L CB -0.156 41.900 42.059 -0.005 0.000 0.919 295 L HN 0.309 nan 8.230 nan 0.000 0.443 296 S N -1.608 114.055 115.700 -0.062 0.000 2.501 296 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 296 S C 0.900 175.454 174.600 -0.077 0.000 0.997 296 S CA 0.019 58.176 58.200 -0.072 0.000 0.919 296 S CB -0.018 63.117 63.200 -0.108 0.000 0.778 296 S HN 0.334 nan 8.310 nan 0.000 0.523 297 T N 3.107 117.613 114.554 -0.079 0.000 2.905 297 T HA 0.185 4.535 4.350 -0.000 0.000 0.299 297 T C -0.308 174.365 174.700 -0.045 0.000 1.024 297 T CA 0.777 62.838 62.100 -0.065 0.000 1.151 297 T CB 0.156 68.998 68.868 -0.042 0.000 0.987 297 T HN 0.269 nan 8.240 nan 0.000 0.535 298 M N 3.240 122.813 119.600 -0.045 0.000 2.531 298 M HA 0.658 5.138 4.480 -0.000 0.000 0.286 298 M C -1.995 174.281 176.300 -0.039 0.000 1.232 298 M CA -0.749 54.529 55.300 -0.037 0.000 0.877 298 M CB 1.948 34.526 32.600 -0.036 0.000 1.726 298 M HN 0.394 nan 8.290 nan 0.000 0.463 299 V N 4.133 124.024 119.914 -0.038 0.000 2.888 299 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 299 V C -1.106 174.967 176.094 -0.035 0.000 1.114 299 V CA -0.637 61.637 62.300 -0.044 0.000 0.940 299 V CB 2.457 34.242 31.823 -0.062 0.000 1.021 299 V HN 0.791 nan 8.190 nan 0.000 0.426 300 I N 2.360 122.910 120.570 -0.033 0.000 2.533 300 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 300 I C -0.165 175.937 176.117 -0.026 0.000 1.056 300 I CA -0.458 60.827 61.300 -0.025 0.000 1.057 300 I CB 2.070 40.059 38.000 -0.019 0.000 1.240 300 I HN 0.676 nan 8.210 nan 0.000 0.423 301 D N 4.176 124.562 120.400 -0.023 0.000 3.070 301 D HA -0.207 4.433 4.640 -0.000 0.000 0.220 301 D C 1.223 177.506 176.300 -0.028 0.000 1.176 301 D CA 1.814 55.802 54.000 -0.021 0.000 0.924 301 D CB -1.083 39.707 40.800 -0.016 0.000 1.124 301 D HN 1.164 nan 8.370 nan 0.000 0.411 302 G N -0.631 108.145 108.800 -0.040 0.000 2.166 302 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.260 302 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.260 302 G C 1.139 176.000 174.900 -0.064 0.000 0.986 302 G CA 1.201 46.267 45.100 -0.058 0.000 0.683 302 G HN 0.433 nan 8.290 nan 0.000 0.527 303 K N -1.337 119.036 120.400 -0.045 0.000 2.443 303 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 303 K C 1.184 177.768 176.600 -0.027 0.000 1.278 303 K CA 0.169 56.435 56.287 -0.034 0.000 0.925 303 K CB 0.280 32.771 32.500 -0.016 0.000 1.225 303 K HN 0.509 nan 8.250 nan 0.000 0.514 304 M N 2.177 121.763 119.600 -0.024 0.000 2.157 304 M HA 0.257 4.737 4.480 -0.000 0.000 0.354 304 M C -1.104 175.182 176.300 -0.023 0.000 1.170 304 M CA -0.366 54.925 55.300 -0.015 0.000 1.060 304 M CB 1.362 33.956 32.600 -0.010 0.000 1.615 304 M HN -0.184 nan 8.290 nan 0.000 0.460 305 V N 5.478 125.385 119.914 -0.012 0.000 2.823 305 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 305 V C -1.469 174.624 176.094 -0.001 0.000 1.072 305 V CA -0.710 61.580 62.300 -0.017 0.000 0.937 305 V CB 2.387 34.196 31.823 -0.023 0.000 1.013 305 V HN 0.935 nan 8.190 nan 0.000 0.430 306 K N 4.584 124.973 120.400 -0.018 0.000 2.413 306 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 306 K C -1.973 174.594 176.600 -0.054 0.000 0.946 306 K CA -0.504 55.769 56.287 -0.024 0.000 0.823 306 K CB 1.892 34.370 32.500 -0.037 0.000 1.109 306 K HN 0.546 nan 8.250 nan 0.000 0.427 307 V N 4.633 124.508 119.914 -0.065 0.000 2.448 307 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 307 V C -0.624 175.302 176.094 -0.280 0.000 1.025 307 V CA -0.894 61.287 62.300 -0.199 0.000 0.859 307 V CB 1.788 33.442 31.823 -0.282 0.000 0.988 307 V HN 0.527 nan 8.190 nan 0.000 0.431 308 V N 3.634 123.348 119.914 -0.333 0.000 2.417 308 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 308 V C -0.004 175.811 176.094 -0.465 0.000 1.024 308 V CA -0.211 61.871 62.300 -0.362 0.000 0.861 308 V CB 1.789 33.408 31.823 -0.340 0.000 0.985 308 V HN 0.852 nan 8.190 nan 0.000 0.436 309 S N 3.652 119.090 115.700 -0.437 0.000 2.547 309 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 309 S C -1.339 173.119 174.600 -0.238 0.000 1.118 309 S CA -0.579 57.419 58.200 -0.337 0.000 0.947 309 S CB 0.923 63.965 63.200 -0.263 0.000 1.053 309 S HN 0.552 nan 8.310 nan 0.000 0.482 310 W N 3.410 124.589 121.300 -0.201 0.000 2.332 310 W HA 0.643 5.303 4.660 -0.000 0.000 0.351 310 W C -0.587 175.942 176.519 0.016 0.000 1.195 310 W CA -0.233 56.962 57.345 -0.249 0.000 1.334 310 W CB 0.795 29.666 29.460 -0.982 0.000 1.206 310 W HN 0.665 nan 8.180 nan 0.000 0.637 311 Y N -0.689 119.661 120.300 0.083 0.000 2.409 311 Y HA 0.208 4.758 4.550 -0.000 0.000 0.321 311 Y C -1.372 174.569 175.900 0.068 0.000 1.209 311 Y CA -2.306 55.831 58.100 0.062 0.000 1.086 311 Y CB 0.259 38.755 38.460 0.059 0.000 1.320 311 Y HN 0.358 nan 8.280 nan 0.000 0.440 312 D N 4.152 124.615 120.400 0.104 0.000 2.393 312 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 312 D C 0.679 177.008 176.300 0.048 0.000 1.192 312 D CA 0.061 54.079 54.000 0.029 0.000 0.882 312 D CB 0.539 41.402 40.800 0.105 0.000 1.038 312 D HN 0.803 nan 8.370 nan 0.000 0.499 313 N N 3.441 122.064 118.700 -0.128 0.000 2.348 313 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 313 N C 0.782 176.366 175.510 0.123 0.000 1.019 313 N CA 1.010 54.061 53.050 0.003 0.000 0.880 313 N CB 0.103 38.468 38.487 -0.203 0.000 0.965 313 N HN 0.577 nan 8.380 nan 0.000 0.437 314 E N 0.244 120.516 120.200 0.120 0.000 2.057 314 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 314 E C 1.679 178.393 176.600 0.190 0.000 0.969 314 E CA 1.179 57.685 56.400 0.177 0.000 0.812 314 E CB -0.024 29.816 29.700 0.233 0.000 0.777 314 E HN 0.340 nan 8.360 nan 0.000 0.455 315 T N 0.554 115.194 114.554 0.143 0.000 2.732 315 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 315 T C 1.950 176.758 174.700 0.181 0.000 1.040 315 T CA 1.131 63.299 62.100 0.114 0.000 1.145 315 T CB -0.637 68.222 68.868 -0.015 0.000 0.866 315 T HN 0.307 nan 8.240 nan 0.000 0.427 316 G N 0.247 109.138 108.800 0.153 0.000 2.459 316 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 316 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 316 G C 1.403 176.426 174.900 0.205 0.000 1.183 316 G CA 0.947 46.139 45.100 0.153 0.000 0.776 316 G HN 0.502 nan 8.290 nan 0.000 0.552 317 Y N 1.928 122.309 120.300 0.135 0.000 2.128 317 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 317 Y C 3.209 179.170 175.900 0.101 0.000 1.154 317 Y CA 1.981 60.150 58.100 0.115 0.000 1.149 317 Y CB -0.253 38.281 38.460 0.124 0.000 0.976 317 Y HN 0.233 nan 8.280 nan 0.000 0.505 318 S N -0.795 115.041 115.700 0.227 0.000 2.400 318 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 318 S C 1.781 176.375 174.600 -0.010 0.000 1.025 318 S CA 1.355 59.617 58.200 0.103 0.000 0.993 318 S CB -0.507 62.769 63.200 0.126 0.000 0.808 318 S HN 0.616 nan 8.310 nan 0.000 0.478 319 H N 0.589 119.637 119.070 -0.037 0.000 2.395 319 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 319 H C 2.206 177.477 175.328 -0.094 0.000 1.070 319 H CA 0.824 56.840 56.048 -0.053 0.000 1.356 319 H CB 0.132 29.877 29.762 -0.029 0.000 1.401 319 H HN 0.141 nan 8.280 nan 0.000 0.524 320 R N 0.673 121.160 120.500 -0.022 0.000 2.120 320 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 320 R C 2.397 178.574 176.300 -0.206 0.000 1.123 320 R CA 0.415 56.438 56.100 -0.128 0.000 0.975 320 R CB -0.844 29.338 30.300 -0.196 0.000 0.866 320 R HN 0.180 nan 8.270 nan 0.000 0.446 321 V N 0.520 120.269 119.914 -0.276 0.000 2.343 321 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 321 V C 2.516 178.522 176.094 -0.146 0.000 1.051 321 V CA 1.483 63.641 62.300 -0.238 0.000 1.036 321 V CB -0.440 31.261 31.823 -0.203 0.000 0.654 321 V HN 0.009 nan 8.190 nan 0.000 0.451 322 V N 0.147 119.981 119.914 -0.132 0.000 2.358 322 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 322 V C 2.275 178.317 176.094 -0.086 0.000 1.047 322 V CA 2.086 64.315 62.300 -0.119 0.000 1.035 322 V CB -0.746 30.980 31.823 -0.162 0.000 0.658 322 V HN 0.522 nan 8.190 nan 0.000 0.452 323 D N 0.090 120.447 120.400 -0.072 0.000 2.104 323 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 323 D C 1.950 178.230 176.300 -0.034 0.000 0.994 323 D CA 1.277 55.252 54.000 -0.042 0.000 0.830 323 D CB -0.411 40.363 40.800 -0.042 0.000 0.959 323 D HN 0.348 nan 8.370 nan 0.000 0.452 324 L N 0.713 121.889 121.223 -0.077 0.000 2.046 324 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 324 L C 2.062 178.900 176.870 -0.052 0.000 1.077 324 L CA 1.850 56.645 54.840 -0.075 0.000 0.747 324 L CB -0.776 41.205 42.059 -0.128 0.000 0.896 324 L HN -0.005 nan 8.230 nan 0.000 0.432 325 A N -0.500 122.275 122.820 -0.074 0.000 1.902 325 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 325 A C 2.451 180.001 177.584 -0.057 0.000 1.181 325 A CA 1.848 53.838 52.037 -0.079 0.000 0.623 325 A CB -1.178 17.770 19.000 -0.087 0.000 0.818 325 A HN 0.581 nan 8.150 nan 0.000 0.443 326 A N -1.564 121.237 122.820 -0.033 0.000 1.898 326 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 326 A C 2.146 179.734 177.584 0.007 0.000 1.181 326 A CA 1.639 53.665 52.037 -0.018 0.000 0.620 326 A CB -0.817 18.178 19.000 -0.008 0.000 0.819 326 A HN 0.716 nan 8.150 nan 0.000 0.442 327 Y N 0.718 120.964 120.300 -0.089 0.000 2.114 327 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 327 Y C 2.032 177.873 175.900 -0.098 0.000 1.143 327 Y CA 1.883 59.934 58.100 -0.082 0.000 1.135 327 Y CB -0.365 38.035 38.460 -0.100 0.000 0.980 327 Y HN 0.261 nan 8.280 nan 0.000 0.499 328 I N 0.298 120.779 120.570 -0.149 0.000 2.248 328 I HA -0.396 3.774 4.170 -0.000 0.000 0.248 328 I C 2.590 178.630 176.117 -0.129 0.000 1.107 328 I CA 1.395 62.519 61.300 -0.293 0.000 1.373 328 I CB -0.782 37.033 38.000 -0.309 0.000 1.055 328 I HN 0.389 nan 8.210 nan 0.000 0.418 329 A N 0.590 123.349 122.820 -0.102 0.000 1.968 329 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 329 A C 2.420 179.957 177.584 -0.077 0.000 1.169 329 A CA 1.656 53.655 52.037 -0.063 0.000 0.638 329 A CB -0.666 18.303 19.000 -0.053 0.000 0.812 329 A HN 0.521 nan 8.150 nan 0.000 0.446 330 S N -1.112 114.513 115.700 -0.125 0.000 2.547 330 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 330 S C 1.400 175.915 174.600 -0.142 0.000 0.980 330 S CA 1.394 59.519 58.200 -0.125 0.000 0.941 330 S CB -0.099 63.018 63.200 -0.139 0.000 0.763 330 S HN 0.324 nan 8.310 nan 0.000 0.532 331 K N 1.259 121.568 120.400 -0.150 0.000 2.374 331 K HA 0.423 4.743 4.320 -0.000 0.000 0.196 331 K C 0.701 177.285 176.600 -0.026 0.000 1.023 331 K CA 0.448 56.680 56.287 -0.092 0.000 1.103 331 K CB 0.397 32.875 32.500 -0.036 0.000 0.848 331 K HN 0.555 nan 8.250 nan 0.000 0.528 332 G N 0.773 109.562 108.800 -0.017 0.000 3.039 332 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 332 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 332 G C -1.254 173.665 174.900 0.031 0.000 1.066 332 G CA -0.872 44.227 45.100 -0.000 0.000 0.774 332 G HN -0.005 nan 8.290 nan 0.000 0.591 333 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 54.866 54.840 0.044 0.000 0.813 333 L CB 0.000 42.078 42.059 0.031 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502