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 2yxg_1_D DATA FIRST_RESID 2 DATA SEQUENCE FKGVYPAIIT PFKNKEVDFD GLEENINFLI ENGVSGIVAV GTTGESPTLS DATA SEQUENCE HEEHKKVIEK VVDVVNGRVQ VIAGAGSNCT EEAIELSVFA EDVGADAVLS DATA SEQUENCE ITPYYNKPTQ EGLRKHFGKV AESINLPIVL YNVPSRTAVN LEPKTVKLLA DATA SEQUENCE EEYSNISAVK EANPNLSQVS ELIHDAKITV LSGNDELTLP IIALGGKGVI DATA SEQUENCE SVVANIVPKE FVEMVNYALE GDFEKAREIH YKLFPLMKAM FIETNPIPVK DATA SEQUENCE TALNMMGRPA GELRLPLCEM SEEHKKILEN VLKDLGLI 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.879 175.800 0.132 0.000 0.967 2 F CA 0.000 58.034 58.000 0.056 0.000 1.383 2 F CB 0.000 38.915 39.000 -0.141 0.000 1.145 3 K N 2.376 123.056 120.400 0.465 0.000 2.550 3 K HA 0.694 5.017 4.320 0.004 0.000 0.252 3 K C -0.006 176.750 176.600 0.260 0.000 0.943 3 K CA 0.117 56.579 56.287 0.292 0.000 0.806 3 K CB 2.285 34.871 32.500 0.143 0.000 1.289 3 K HN 1.304 nan 8.250 nan 0.000 0.435 4 G N 0.872 109.783 108.800 0.184 0.000 2.482 4 G HA2 -0.172 3.791 3.960 0.004 0.000 0.214 4 G HA3 -0.172 3.791 3.960 0.004 0.000 0.214 4 G C -1.407 173.521 174.900 0.047 0.000 1.271 4 G CA -0.450 44.671 45.100 0.034 0.000 0.944 4 G HN 0.506 nan 8.290 nan 0.000 0.568 5 V N 0.963 120.803 119.914 -0.123 0.000 2.383 5 V HA 0.581 4.704 4.120 0.004 0.000 0.275 5 V C -0.681 175.260 176.094 -0.255 0.000 1.036 5 V CA -0.114 62.160 62.300 -0.044 0.000 0.889 5 V CB 0.849 32.693 31.823 0.035 0.000 0.985 5 V HN 0.596 nan 8.190 nan 0.000 0.459 6 Y N 6.515 126.836 120.300 0.035 0.000 2.555 6 Y HA 0.369 4.922 4.550 0.004 0.000 0.326 6 Y C -2.174 173.714 175.900 -0.021 0.000 0.984 6 Y CA -2.777 55.324 58.100 0.002 0.000 1.298 6 Y CB 1.622 40.070 38.460 -0.021 0.000 1.094 6 Y HN 0.476 nan 8.280 nan 0.000 0.500 7 P HA 0.043 nan 4.420 nan 0.000 0.267 7 P C -0.346 176.958 177.300 0.007 0.000 1.205 7 P CA 0.129 63.233 63.100 0.008 0.000 0.765 7 P CB 1.166 32.855 31.700 -0.018 0.000 0.828 8 A N 5.851 128.655 122.820 -0.026 0.000 2.415 8 A HA 0.388 4.711 4.320 0.004 0.000 0.309 8 A C 0.894 178.449 177.584 -0.047 0.000 1.356 8 A CA -0.758 51.252 52.037 -0.045 0.000 0.998 8 A CB -1.057 17.900 19.000 -0.073 0.000 1.145 8 A HN 0.597 nan 8.150 nan 0.000 0.545 9 I N 1.460 122.005 120.570 -0.041 0.000 2.638 9 I HA 0.494 4.667 4.170 0.004 0.000 0.286 9 I C 0.471 176.539 176.117 -0.081 0.000 1.088 9 I CA -0.792 60.478 61.300 -0.049 0.000 1.397 9 I CB 0.520 38.498 38.000 -0.037 0.000 1.414 9 I HN 0.632 nan 8.210 nan 0.000 0.566 10 I N 1.682 122.195 120.570 -0.096 0.000 2.882 10 I HA 0.279 4.452 4.170 0.004 0.000 0.286 10 I C 0.099 176.090 176.117 -0.210 0.000 1.139 10 I CA 0.027 61.241 61.300 -0.144 0.000 1.379 10 I CB 0.569 38.482 38.000 -0.145 0.000 1.410 10 I HN 0.581 nan 8.210 nan 0.000 0.594 11 T N 5.841 120.208 114.554 -0.312 0.000 2.762 11 T HA 0.378 4.730 4.350 0.004 0.000 0.303 11 T C -2.383 171.857 174.700 -0.768 0.000 0.977 11 T CA -1.050 60.763 62.100 -0.479 0.000 0.961 11 T CB 0.412 68.988 68.868 -0.487 0.000 0.944 11 T HN 0.525 nan 8.240 nan 0.000 0.481 12 P HA 0.415 nan 4.420 nan 0.000 0.275 12 P C -0.948 176.019 177.300 -0.555 0.000 1.227 12 P CA -0.517 62.294 63.100 -0.481 0.000 0.781 12 P CB 0.480 32.033 31.700 -0.244 0.000 0.906 13 F N 1.459 121.355 119.950 -0.091 0.000 2.538 13 F HA 0.655 5.184 4.527 0.004 0.000 0.325 13 F C 0.704 176.468 175.800 -0.059 0.000 1.066 13 F CA -0.611 57.337 58.000 -0.085 0.000 0.946 13 F CB 2.185 41.145 39.000 -0.067 0.000 1.199 13 F HN 0.166 nan 8.300 nan 0.000 0.473 14 K N 1.722 122.229 120.400 0.177 0.000 2.571 14 K HA 0.254 4.577 4.320 0.004 0.000 0.252 14 K C -1.019 175.621 176.600 0.067 0.000 0.956 14 K CA -0.549 55.792 56.287 0.089 0.000 0.822 14 K CB 0.981 33.515 32.500 0.057 0.000 1.286 14 K HN 0.677 nan 8.250 nan 0.000 0.439 15 N N 4.070 122.795 118.700 0.041 0.000 2.725 15 N HA -0.180 4.562 4.740 0.004 0.000 0.251 15 N C -0.790 174.724 175.510 0.007 0.000 1.031 15 N CA 1.219 54.282 53.050 0.022 0.000 0.720 15 N CB -0.538 37.966 38.487 0.028 0.000 0.930 15 N HN 0.832 nan 8.380 nan 0.000 0.543 16 K N -2.949 117.441 120.400 -0.017 0.000 3.472 16 K HA -0.195 4.128 4.320 0.004 0.000 0.315 16 K C -0.093 176.445 176.600 -0.103 0.000 1.320 16 K CA 1.398 57.630 56.287 -0.092 0.000 0.962 16 K CB -0.871 31.581 32.500 -0.080 0.000 1.251 16 K HN 0.601 nan 8.250 nan 0.000 0.443 17 E N -0.052 120.151 120.200 0.006 0.000 2.299 17 E HA 0.340 4.692 4.350 0.004 0.000 0.265 17 E C -0.227 176.476 176.600 0.172 0.000 0.911 17 E CA -0.819 55.619 56.400 0.063 0.000 0.789 17 E CB 2.056 31.812 29.700 0.093 0.000 1.246 17 E HN -0.014 nan 8.360 nan 0.000 0.427 18 V N 1.099 121.094 119.914 0.135 0.000 2.694 18 V HA -0.042 4.081 4.120 0.004 0.000 0.306 18 V C 0.052 176.010 176.094 -0.227 0.000 1.054 18 V CA 0.159 62.402 62.300 -0.096 0.000 1.161 18 V CB 0.570 32.111 31.823 -0.471 0.000 0.916 18 V HN 0.550 nan 8.190 nan 0.000 0.490 19 D N 5.588 125.866 120.400 -0.204 0.000 2.517 19 D HA 0.199 4.841 4.640 0.004 0.000 0.220 19 D C 0.671 176.887 176.300 -0.141 0.000 1.158 19 D CA -0.095 53.844 54.000 -0.102 0.000 0.992 19 D CB -0.185 40.573 40.800 -0.070 0.000 1.058 19 D HN 0.606 nan 8.370 nan 0.000 0.516 20 F N 0.845 120.807 119.950 0.020 0.000 2.171 20 F HA -0.132 4.398 4.527 0.005 0.000 0.300 20 F C 2.079 177.882 175.800 0.006 0.000 1.090 20 F CA 0.786 58.793 58.000 0.013 0.000 1.293 20 F CB 0.023 39.037 39.000 0.023 0.000 1.013 20 F HN 0.258 nan 8.300 nan 0.000 0.486 21 D N -0.177 120.328 120.400 0.174 0.000 2.117 21 D HA -0.112 4.530 4.640 0.004 0.000 0.198 21 D C 2.534 178.863 176.300 0.048 0.000 0.982 21 D CA 1.483 55.541 54.000 0.097 0.000 0.828 21 D CB -0.939 39.905 40.800 0.074 0.000 0.967 21 D HN 0.332 nan 8.370 nan 0.000 0.464 22 G N 0.952 109.761 108.800 0.016 0.000 2.408 22 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 22 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 22 G C 1.627 176.511 174.900 -0.027 0.000 1.150 22 G CA 0.397 45.485 45.100 -0.021 0.000 0.776 22 G HN 0.197 nan 8.290 nan 0.000 0.542 23 L N 0.887 122.089 121.223 -0.035 0.000 1.990 23 L HA -0.102 4.240 4.340 0.004 0.000 0.213 23 L C 2.666 179.549 176.870 0.021 0.000 1.072 23 L CA 2.771 57.592 54.840 -0.031 0.000 0.755 23 L CB -0.724 41.308 42.059 -0.045 0.000 0.889 23 L HN 0.465 nan 8.230 nan 0.000 0.432 24 E N -0.820 119.411 120.200 0.052 0.000 2.085 24 E HA -0.312 4.041 4.350 0.004 0.000 0.194 24 E C 2.136 178.766 176.600 0.050 0.000 0.994 24 E CA 1.547 57.982 56.400 0.058 0.000 0.801 24 E CB -0.240 29.500 29.700 0.067 0.000 0.743 24 E HN 0.703 nan 8.360 nan 0.000 0.453 25 E N -0.098 120.125 120.200 0.039 0.000 2.106 25 E HA -0.210 4.142 4.350 0.004 0.000 0.192 25 E C 1.827 178.466 176.600 0.065 0.000 0.984 25 E CA 1.129 57.552 56.400 0.039 0.000 0.806 25 E CB -0.001 29.704 29.700 0.008 0.000 0.750 25 E HN 0.215 nan 8.360 nan 0.000 0.458 26 N N 0.789 119.517 118.700 0.048 0.000 2.120 26 N HA -0.129 4.613 4.740 0.004 0.000 0.188 26 N C 1.994 177.584 175.510 0.134 0.000 1.024 26 N CA 1.123 54.227 53.050 0.091 0.000 0.852 26 N CB -0.255 38.249 38.487 0.029 0.000 1.003 26 N HN 0.274 nan 8.380 nan 0.000 0.424 27 I N 1.127 121.743 120.570 0.076 0.000 2.163 27 I HA -0.272 3.900 4.170 0.004 0.000 0.243 27 I C 1.638 177.789 176.117 0.057 0.000 1.085 27 I CA 1.166 62.499 61.300 0.055 0.000 1.347 27 I CB -0.297 37.728 38.000 0.042 0.000 1.044 27 I HN 0.190 nan 8.210 nan 0.000 0.408 28 N N 0.131 118.876 118.700 0.076 0.000 2.188 28 N HA -0.207 4.536 4.740 0.004 0.000 0.184 28 N C 1.830 177.399 175.510 0.097 0.000 1.018 28 N CA 0.930 54.021 53.050 0.068 0.000 0.858 28 N CB -0.169 38.358 38.487 0.066 0.000 0.989 28 N HN 0.209 nan 8.380 nan 0.000 0.426 29 F N 1.962 121.904 119.950 -0.014 0.000 2.069 29 F HA -0.128 4.402 4.527 0.004 0.000 0.298 29 F C 1.758 177.547 175.800 -0.019 0.000 1.113 29 F CA 1.321 59.310 58.000 -0.017 0.000 1.214 29 F CB -0.501 38.487 39.000 -0.020 0.000 0.978 29 F HN -0.045 nan 8.300 nan 0.000 0.474 30 L N -0.054 121.064 121.223 -0.174 0.000 2.042 30 L HA -0.250 4.093 4.340 0.004 0.000 0.210 30 L C 2.560 179.301 176.870 -0.216 0.000 1.076 30 L CA 1.552 56.225 54.840 -0.277 0.000 0.749 30 L CB -0.752 41.247 42.059 -0.100 0.000 0.893 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 I N -0.296 120.204 120.570 -0.117 0.000 2.252 31 I HA -0.259 3.913 4.170 0.004 0.000 0.245 31 I C 2.353 178.404 176.117 -0.110 0.000 1.102 31 I CA 1.284 62.527 61.300 -0.094 0.000 1.385 31 I CB -0.327 37.646 38.000 -0.045 0.000 1.064 31 I HN 0.278 nan 8.210 nan 0.000 0.414 32 E N 0.723 120.858 120.200 -0.108 0.000 2.267 32 E HA -0.174 4.178 4.350 0.004 0.000 0.197 32 E C 1.170 177.685 176.600 -0.142 0.000 0.998 32 E CA 0.764 57.107 56.400 -0.094 0.000 0.830 32 E CB -0.122 29.549 29.700 -0.047 0.000 0.751 32 E HN 0.483 nan 8.360 nan 0.000 0.491 33 N N -0.472 118.086 118.700 -0.236 0.000 2.268 33 N HA 0.033 4.776 4.740 0.004 0.000 0.204 33 N C 0.590 175.991 175.510 -0.181 0.000 1.124 33 N CA 0.727 53.633 53.050 -0.241 0.000 0.838 33 N CB 1.508 39.751 38.487 -0.408 0.000 0.994 33 N HN 0.237 nan 8.380 nan 0.000 0.489 34 G N 0.893 109.600 108.800 -0.155 0.000 2.131 34 G HA2 -0.274 3.688 3.960 0.004 0.000 0.223 34 G HA3 -0.274 3.688 3.960 0.004 0.000 0.223 34 G C 0.277 175.090 174.900 -0.145 0.000 0.990 34 G CA 0.309 45.329 45.100 -0.133 0.000 0.671 34 G HN 0.273 nan 8.290 nan 0.000 0.521 35 V N -1.284 118.535 119.914 -0.158 0.000 2.872 35 V HA 0.643 4.765 4.120 0.004 0.000 0.307 35 V C 1.385 177.339 176.094 -0.234 0.000 1.072 35 V CA 1.132 63.320 62.300 -0.186 0.000 1.148 35 V CB 1.314 33.040 31.823 -0.161 0.000 0.954 35 V HN 0.417 nan 8.190 nan 0.000 0.490 36 S N 2.686 118.146 115.700 -0.399 0.000 2.489 36 S HA 0.424 4.896 4.470 0.004 0.000 0.228 36 S C 0.746 175.121 174.600 -0.375 0.000 0.995 36 S CA 0.707 58.638 58.200 -0.448 0.000 0.934 36 S CB -0.151 62.651 63.200 -0.664 0.000 0.771 36 S HN 1.630 nan 8.310 nan 0.000 0.522 37 G N 0.085 108.673 108.800 -0.353 0.000 2.356 37 G HA2 0.546 4.509 3.960 0.004 0.000 0.294 37 G HA3 0.546 4.509 3.960 0.004 0.000 0.294 37 G C -2.082 172.875 174.900 0.096 0.000 1.423 37 G CA -0.887 44.231 45.100 0.030 0.000 0.806 37 G HN 0.141 nan 8.290 nan 0.000 0.527 38 I N 0.176 120.848 120.570 0.169 0.000 2.569 38 I HA 0.422 4.594 4.170 0.004 0.000 0.290 38 I C -0.493 175.686 176.117 0.104 0.000 1.088 38 I CA -1.073 60.288 61.300 0.101 0.000 1.047 38 I CB 2.504 40.535 38.000 0.053 0.000 1.237 38 I HN 0.271 nan 8.210 nan 0.000 0.421 39 V N 5.381 125.331 119.914 0.061 0.000 2.370 39 V HA 0.644 4.767 4.120 0.004 0.000 0.279 39 V C 0.359 176.450 176.094 -0.004 0.000 1.029 39 V CA -0.463 61.844 62.300 0.012 0.000 0.870 39 V CB 1.249 33.046 31.823 -0.042 0.000 0.984 39 V HN 0.786 nan 8.190 nan 0.000 0.451 40 A N 3.791 126.613 122.820 0.003 0.000 2.317 40 A HA 0.699 5.021 4.320 0.004 0.000 0.327 40 A C 0.321 177.871 177.584 -0.056 0.000 1.178 40 A CA -0.583 51.445 52.037 -0.016 0.000 0.817 40 A CB 1.193 20.207 19.000 0.023 0.000 1.189 40 A HN 1.525 nan 8.150 nan 0.000 0.489 41 V N 1.746 121.592 119.914 -0.114 0.000 5.691 41 V HA -0.240 3.883 4.120 0.004 0.000 0.288 41 V C 1.144 177.175 176.094 -0.105 0.000 0.615 41 V CA 1.084 63.267 62.300 -0.196 0.000 0.619 41 V CB -2.267 29.261 31.823 -0.491 0.000 0.296 41 V HN 1.496 nan 8.190 nan 0.000 0.834 42 G N 0.376 109.146 108.800 -0.049 0.000 2.543 42 G HA2 0.462 4.425 3.960 0.004 0.000 0.267 42 G HA3 0.462 4.425 3.960 0.004 0.000 0.267 42 G C 0.969 175.878 174.900 0.015 0.000 1.406 42 G CA 0.397 45.501 45.100 0.005 0.000 1.048 42 G HN 0.407 nan 8.290 nan 0.000 0.548 43 T N -0.268 114.322 114.554 0.060 0.000 2.665 43 T HA -0.226 4.127 4.350 0.004 0.000 0.268 43 T C 2.576 177.282 174.700 0.010 0.000 1.035 43 T CA 2.281 64.412 62.100 0.051 0.000 1.151 43 T CB -0.539 68.394 68.868 0.108 0.000 0.862 43 T HN 0.664 nan 8.240 nan 0.000 0.438 44 T N 0.764 115.314 114.554 -0.006 0.000 3.007 44 T HA 0.045 4.397 4.350 0.004 0.000 0.270 44 T C 1.943 176.610 174.700 -0.055 0.000 1.107 44 T CA 1.375 63.458 62.100 -0.029 0.000 1.118 44 T CB -0.633 68.214 68.868 -0.035 0.000 0.889 44 T HN 0.436 nan 8.240 nan 0.000 0.506 45 G N 0.072 108.835 108.800 -0.062 0.000 3.026 45 G HA2 0.187 4.150 3.960 0.004 0.000 0.208 45 G HA3 0.187 4.150 3.960 0.004 0.000 0.208 45 G C 0.214 175.070 174.900 -0.074 0.000 1.169 45 G CA 0.096 45.138 45.100 -0.097 0.000 0.788 45 G HN 0.679 nan 8.290 nan 0.000 0.533 46 E N -0.174 120.011 120.200 -0.025 0.000 2.513 46 E HA -0.275 4.078 4.350 0.004 0.000 0.257 46 E C 1.884 178.507 176.600 0.038 0.000 1.098 46 E CA 0.199 56.616 56.400 0.027 0.000 0.752 46 E CB -1.500 28.259 29.700 0.098 0.000 1.324 46 E HN 0.632 nan 8.360 nan 0.000 0.403 47 S N -1.127 114.581 115.700 0.012 0.000 2.380 47 S HA -0.188 4.284 4.470 0.004 0.000 0.229 47 S C -0.662 173.992 174.600 0.091 0.000 1.043 47 S CA 1.423 59.649 58.200 0.044 0.000 1.038 47 S CB -0.906 62.340 63.200 0.078 0.000 0.872 47 S HN 0.212 nan 8.310 nan 0.000 0.456 48 P HA -0.026 nan 4.420 nan 0.000 0.219 48 P C 1.450 178.776 177.300 0.044 0.000 1.146 48 P CA 1.740 64.856 63.100 0.028 0.000 0.808 48 P CB -0.360 31.314 31.700 -0.042 0.000 0.779 49 T N -5.059 109.526 114.554 0.052 0.000 3.069 49 T HA 0.230 4.583 4.350 0.004 0.000 0.252 49 T C 0.479 175.214 174.700 0.057 0.000 1.053 49 T CA -0.160 61.963 62.100 0.038 0.000 0.964 49 T CB -0.556 68.325 68.868 0.022 0.000 1.005 49 T HN -0.086 nan 8.240 nan 0.000 0.532 50 L N 3.365 124.649 121.223 0.102 0.000 2.349 50 L HA 0.434 4.777 4.340 0.004 0.000 0.275 50 L C 0.998 177.938 176.870 0.116 0.000 1.115 50 L CA -0.870 54.041 54.840 0.119 0.000 0.820 50 L CB 1.043 43.178 42.059 0.127 0.000 1.135 50 L HN 0.334 nan 8.230 nan 0.000 0.445 51 S N 0.216 115.972 115.700 0.094 0.000 2.580 51 S HA -0.081 4.392 4.470 0.004 0.000 0.266 51 S C 1.117 175.799 174.600 0.137 0.000 1.354 51 S CA -0.109 58.151 58.200 0.099 0.000 1.008 51 S CB 0.613 63.858 63.200 0.076 0.000 0.898 51 S HN 0.739 nan 8.310 nan 0.000 0.555 52 H N 1.122 120.206 119.070 0.023 0.000 2.319 52 H HA -0.112 4.446 4.556 0.004 0.000 0.297 52 H C 1.653 176.958 175.328 -0.037 0.000 1.097 52 H CA 2.643 58.672 56.048 -0.031 0.000 1.285 52 H CB -0.354 29.372 29.762 -0.059 0.000 1.368 52 H HN 0.794 nan 8.280 nan 0.000 0.495 53 E N 0.342 120.515 120.200 -0.044 0.000 2.106 53 E HA -0.109 4.244 4.350 0.004 0.000 0.192 53 E C 2.309 178.901 176.600 -0.014 0.000 0.984 53 E CA 1.369 57.719 56.400 -0.084 0.000 0.806 53 E CB -0.074 29.635 29.700 0.014 0.000 0.750 53 E HN 0.668 nan 8.360 nan 0.000 0.458 54 E N -0.350 119.890 120.200 0.066 0.000 2.047 54 E HA -0.200 4.152 4.350 0.004 0.000 0.191 54 E C 2.024 178.700 176.600 0.126 0.000 0.987 54 E CA 0.929 57.406 56.400 0.128 0.000 0.799 54 E CB -0.197 29.578 29.700 0.125 0.000 0.752 54 E HN 0.313 nan 8.360 nan 0.000 0.449 55 H N 1.807 120.866 119.070 -0.017 0.000 2.321 55 H HA -0.162 4.397 4.556 0.004 0.000 0.295 55 H C 1.775 177.064 175.328 -0.065 0.000 1.102 55 H CA 1.851 57.880 56.048 -0.032 0.000 1.266 55 H CB 0.215 29.943 29.762 -0.057 0.000 1.363 55 H HN 0.047 nan 8.280 nan 0.000 0.492 56 K N 0.345 120.714 120.400 -0.051 0.000 2.025 56 K HA -0.082 4.241 4.320 0.004 0.000 0.207 56 K C 2.482 179.181 176.600 0.164 0.000 1.049 56 K CA 1.028 57.166 56.287 -0.248 0.000 0.933 56 K CB 0.078 32.078 32.500 -0.832 0.000 0.714 56 K HN 0.239 nan 8.250 nan 0.000 0.438 57 K N 0.746 121.240 120.400 0.157 0.000 2.147 57 K HA -0.089 4.234 4.320 0.004 0.000 0.205 57 K C 2.081 178.922 176.600 0.402 0.000 1.049 57 K CA 1.005 57.454 56.287 0.270 0.000 0.936 57 K CB -0.017 32.669 32.500 0.311 0.000 0.722 57 K HN -0.036 nan 8.250 nan 0.000 0.446 58 V N 1.724 121.824 119.914 0.312 0.000 2.323 58 V HA -0.223 3.900 4.120 0.004 0.000 0.244 58 V C 2.195 178.398 176.094 0.182 0.000 1.041 58 V CA 1.439 63.864 62.300 0.209 0.000 1.025 58 V CB -0.350 31.482 31.823 0.014 0.000 0.656 58 V HN 0.245 nan 8.190 nan 0.000 0.451 59 I N 0.297 120.991 120.570 0.206 0.000 2.091 59 I HA -0.330 3.843 4.170 0.004 0.000 0.239 59 I C 2.669 178.908 176.117 0.204 0.000 1.061 59 I CA 2.355 63.792 61.300 0.229 0.000 1.317 59 I CB -0.478 37.753 38.000 0.385 0.000 1.031 59 I HN 0.450 nan 8.210 nan 0.000 0.401 60 E N 1.448 121.802 120.200 0.257 0.000 2.070 60 E HA -0.344 4.009 4.350 0.004 0.000 0.197 60 E C 2.134 178.810 176.600 0.127 0.000 1.004 60 E CA 1.901 58.399 56.400 0.163 0.000 0.805 60 E CB -0.018 29.797 29.700 0.192 0.000 0.744 60 E HN 0.184 nan 8.360 nan 0.000 0.451 61 K N 0.220 120.727 120.400 0.177 0.000 2.097 61 K HA -0.113 4.209 4.320 0.004 0.000 0.206 61 K C 1.927 178.603 176.600 0.127 0.000 1.049 61 K CA 1.491 57.882 56.287 0.173 0.000 0.933 61 K CB -0.318 32.389 32.500 0.344 0.000 0.717 61 K HN 0.105 nan 8.250 nan 0.000 0.442 62 V N -0.199 119.786 119.914 0.118 0.000 2.307 62 V HA -0.192 3.931 4.120 0.004 0.000 0.245 62 V C 2.257 178.390 176.094 0.065 0.000 1.045 62 V CA 1.553 63.902 62.300 0.081 0.000 1.024 62 V CB -0.322 31.543 31.823 0.070 0.000 0.651 62 V HN 0.121 nan 8.190 nan 0.000 0.449 63 V N 0.564 120.516 119.914 0.063 0.000 2.287 63 V HA -0.299 3.824 4.120 0.004 0.000 0.248 63 V C 2.321 178.434 176.094 0.032 0.000 1.053 63 V CA 2.409 64.733 62.300 0.039 0.000 1.027 63 V CB -0.734 31.101 31.823 0.019 0.000 0.646 63 V HN 0.566 nan 8.190 nan 0.000 0.447 64 D N -0.203 120.219 120.400 0.037 0.000 2.117 64 D HA -0.119 4.524 4.640 0.004 0.000 0.198 64 D C 2.162 178.480 176.300 0.030 0.000 0.982 64 D CA 1.263 55.280 54.000 0.028 0.000 0.828 64 D CB -0.440 40.375 40.800 0.026 0.000 0.967 64 D HN 0.325 nan 8.370 nan 0.000 0.464 65 V N 0.705 120.645 119.914 0.043 0.000 2.307 65 V HA -0.189 3.934 4.120 0.004 0.000 0.245 65 V C 2.656 178.769 176.094 0.031 0.000 1.045 65 V CA 0.999 63.323 62.300 0.040 0.000 1.024 65 V CB -0.425 31.429 31.823 0.052 0.000 0.651 65 V HN 0.050 nan 8.190 nan 0.000 0.449 66 V N -0.431 119.502 119.914 0.032 0.000 2.295 66 V HA -0.188 3.935 4.120 0.004 0.000 0.246 66 V C 1.427 177.532 176.094 0.018 0.000 1.049 66 V CA 1.711 64.025 62.300 0.025 0.000 1.024 66 V CB -1.070 30.771 31.823 0.030 0.000 0.648 66 V HN 0.831 nan 8.190 nan 0.000 0.447 67 N N -0.041 118.670 118.700 0.018 0.000 2.705 67 N HA -0.203 4.540 4.740 0.004 0.000 0.255 67 N C 0.774 176.288 175.510 0.008 0.000 1.008 67 N CA 1.409 54.466 53.050 0.011 0.000 0.742 67 N CB -1.255 37.238 38.487 0.009 0.000 0.906 67 N HN 0.890 nan 8.380 nan 0.000 0.541 68 G N -1.018 107.788 108.800 0.010 0.000 2.184 68 G HA2 -0.397 3.565 3.960 0.004 0.000 0.264 68 G HA3 -0.397 3.565 3.960 0.004 0.000 0.264 68 G C 1.115 176.018 174.900 0.005 0.000 0.975 68 G CA 0.711 45.816 45.100 0.008 0.000 0.642 68 G HN 0.614 nan 8.290 nan 0.000 0.536 69 R N -0.339 120.164 120.500 0.004 0.000 2.153 69 R HA 0.357 4.700 4.340 0.004 0.000 0.218 69 R C 1.333 177.629 176.300 -0.007 0.000 1.072 69 R CA 1.517 57.614 56.100 -0.004 0.000 0.990 69 R CB 0.099 30.395 30.300 -0.007 0.000 0.889 69 R HN 0.919 nan 8.270 nan 0.000 0.452 70 V N -2.940 116.977 119.914 0.004 0.000 3.182 70 V HA 0.329 4.452 4.120 0.004 0.000 0.308 70 V C -1.192 174.934 176.094 0.052 0.000 1.240 70 V CA -1.496 60.810 62.300 0.010 0.000 1.063 70 V CB 2.003 33.816 31.823 -0.016 0.000 1.076 70 V HN -0.069 nan 8.190 nan 0.000 0.446 71 Q N 0.712 120.575 119.800 0.105 0.000 2.332 71 Q HA 0.552 4.894 4.340 0.004 0.000 0.263 71 Q C -0.712 175.391 176.000 0.172 0.000 0.979 71 Q CA -0.139 55.765 55.803 0.168 0.000 0.885 71 Q CB 1.560 30.479 28.738 0.301 0.000 1.218 71 Q HN 0.632 nan 8.270 nan 0.000 0.405 72 V N 5.005 124.998 119.914 0.131 0.000 2.350 72 V HA 0.333 4.456 4.120 0.004 0.000 0.276 72 V C -0.253 175.914 176.094 0.123 0.000 1.028 72 V CA -0.433 61.935 62.300 0.113 0.000 0.860 72 V CB 0.819 32.687 31.823 0.076 0.000 0.990 72 V HN 0.621 nan 8.190 nan 0.000 0.453 73 I N 4.653 125.292 120.570 0.115 0.000 2.330 73 I HA 0.604 4.776 4.170 0.004 0.000 0.289 73 I C 0.539 176.692 176.117 0.061 0.000 1.001 73 I CA -0.357 60.989 61.300 0.077 0.000 1.193 73 I CB 1.587 39.581 38.000 -0.010 0.000 1.345 73 I HN 0.628 nan 8.210 nan 0.000 0.461 74 A N 5.011 127.882 122.820 0.084 0.000 2.289 74 A HA 0.635 4.958 4.320 0.004 0.000 0.298 74 A C 0.619 178.280 177.584 0.128 0.000 1.208 74 A CA -0.457 51.652 52.037 0.119 0.000 0.845 74 A CB 0.417 19.515 19.000 0.162 0.000 1.125 74 A HN 0.844 nan 8.150 nan 0.000 0.517 75 G N 0.868 109.742 108.800 0.123 0.000 2.272 75 G HA2 0.489 4.452 3.960 0.004 0.000 0.247 75 G HA3 0.489 4.452 3.960 0.004 0.000 0.247 75 G C 0.533 175.612 174.900 0.299 0.000 1.272 75 G CA 0.479 45.678 45.100 0.165 0.000 0.921 75 G HN 1.712 nan 8.290 nan 0.000 0.495 76 A N 2.510 125.485 122.820 0.258 0.000 2.622 76 A HA 0.637 4.959 4.320 0.004 0.000 0.283 76 A C 1.050 178.763 177.584 0.215 0.000 0.998 76 A CA 0.435 52.615 52.037 0.238 0.000 0.985 76 A CB 0.071 19.186 19.000 0.191 0.000 1.236 76 A HN 1.203 nan 8.150 nan 0.000 0.559 77 G N -0.144 108.815 108.800 0.264 0.000 2.527 77 G HA2 0.475 4.438 3.960 0.004 0.000 0.248 77 G HA3 0.475 4.438 3.960 0.004 0.000 0.248 77 G C -0.065 174.988 174.900 0.254 0.000 1.231 77 G CA 0.638 45.906 45.100 0.280 0.000 0.838 77 G HN 0.759 nan 8.290 nan 0.000 0.570 78 S N -0.687 115.127 115.700 0.191 0.000 2.588 78 S HA 0.315 4.788 4.470 0.004 0.000 0.269 78 S C 0.450 174.941 174.600 -0.181 0.000 1.157 78 S CA -0.500 57.753 58.200 0.088 0.000 0.824 78 S CB 1.353 64.605 63.200 0.087 0.000 1.126 78 S HN 0.767 nan 8.310 nan 0.000 0.464 79 N N 0.742 119.154 118.700 -0.481 0.000 2.322 79 N HA 0.096 4.839 4.740 0.004 0.000 0.194 79 N C 0.130 175.450 175.510 -0.316 0.000 1.126 79 N CA -0.031 52.649 53.050 -0.618 0.000 0.845 79 N CB -0.441 37.504 38.487 -0.902 0.000 0.976 79 N HN 0.363 nan 8.380 nan 0.000 0.475 80 C N 0.927 120.143 119.300 -0.140 0.000 2.281 80 C HA 0.461 4.924 4.460 0.004 0.000 0.323 80 C C 1.707 176.720 174.990 0.039 0.000 1.270 80 C CA -0.361 58.625 59.018 -0.054 0.000 1.559 80 C CB -0.214 27.509 27.740 -0.029 0.000 2.239 80 C HN 0.468 nan 8.230 nan 0.000 0.488 81 T N 2.282 116.883 114.554 0.077 0.000 2.720 81 T HA -0.183 4.169 4.350 0.004 0.000 0.268 81 T C 1.653 176.339 174.700 -0.024 0.000 1.037 81 T CA 2.111 64.260 62.100 0.082 0.000 1.144 81 T CB -0.197 68.716 68.868 0.076 0.000 0.864 81 T HN 0.915 nan 8.240 nan 0.000 0.444 82 E N 0.900 121.090 120.200 -0.016 0.000 2.058 82 E HA -0.236 4.116 4.350 0.004 0.000 0.194 82 E C 2.256 178.846 176.600 -0.017 0.000 0.997 82 E CA 1.437 57.823 56.400 -0.023 0.000 0.801 82 E CB -0.076 29.611 29.700 -0.022 0.000 0.746 82 E HN 0.641 nan 8.360 nan 0.000 0.450 83 E N -0.204 119.991 120.200 -0.010 0.000 2.077 83 E HA -0.200 4.152 4.350 0.004 0.000 0.193 83 E C 1.928 178.538 176.600 0.016 0.000 0.989 83 E CA 1.009 57.408 56.400 -0.003 0.000 0.800 83 E CB -0.165 29.535 29.700 -0.000 0.000 0.746 83 E HN 0.332 nan 8.360 nan 0.000 0.452 84 A N 1.008 123.842 122.820 0.024 0.000 1.902 84 A HA -0.170 4.152 4.320 0.004 0.000 0.217 84 A C 2.139 179.720 177.584 -0.004 0.000 1.181 84 A CA 1.402 53.455 52.037 0.026 0.000 0.623 84 A CB -0.642 18.359 19.000 0.001 0.000 0.818 84 A HN 0.345 nan 8.150 nan 0.000 0.443 85 I N -0.489 120.058 120.570 -0.038 0.000 2.127 85 I HA -0.304 3.869 4.170 0.004 0.000 0.241 85 I C 2.589 178.721 176.117 0.026 0.000 1.075 85 I CA 1.942 63.229 61.300 -0.021 0.000 1.334 85 I CB -0.387 37.592 38.000 -0.035 0.000 1.040 85 I HN 0.545 nan 8.210 nan 0.000 0.405 86 E N 1.326 121.546 120.200 0.033 0.000 2.085 86 E HA -0.241 4.112 4.350 0.004 0.000 0.194 86 E C 2.335 179.003 176.600 0.115 0.000 0.994 86 E CA 1.385 57.827 56.400 0.070 0.000 0.801 86 E CB -0.049 29.685 29.700 0.056 0.000 0.743 86 E HN 0.490 nan 8.360 nan 0.000 0.453 87 L N 0.345 121.622 121.223 0.089 0.000 2.109 87 L HA -0.107 4.235 4.340 0.004 0.000 0.207 87 L C 2.654 179.634 176.870 0.183 0.000 1.086 87 L CA 0.917 55.821 54.840 0.106 0.000 0.760 87 L CB -0.192 41.882 42.059 0.025 0.000 0.910 87 L HN 0.118 nan 8.230 nan 0.000 0.437 88 S N -0.435 115.339 115.700 0.125 0.000 2.355 88 S HA -0.133 4.339 4.470 0.004 0.000 0.222 88 S C 2.041 176.702 174.600 0.102 0.000 1.031 88 S CA 1.030 59.294 58.200 0.108 0.000 0.993 88 S CB -0.243 62.994 63.200 0.062 0.000 0.859 88 S HN 0.135 nan 8.310 nan 0.000 0.453 89 V N 1.691 121.663 119.914 0.096 0.000 2.287 89 V HA -0.194 3.929 4.120 0.004 0.000 0.248 89 V C 1.933 178.095 176.094 0.113 0.000 1.053 89 V CA 1.974 64.325 62.300 0.084 0.000 1.027 89 V CB -0.793 31.076 31.823 0.076 0.000 0.646 89 V HN 0.526 nan 8.190 nan 0.000 0.447 90 F N 1.506 121.474 119.950 0.030 0.000 2.161 90 F HA -0.181 4.349 4.527 0.004 0.000 0.300 90 F C 2.229 178.052 175.800 0.038 0.000 1.089 90 F CA 1.514 59.532 58.000 0.030 0.000 1.282 90 F CB -0.449 38.563 39.000 0.020 0.000 1.010 90 F HN 0.073 nan 8.300 nan 0.000 0.485 91 A N -0.048 122.806 122.820 0.056 0.000 1.898 91 A HA -0.218 4.105 4.320 0.004 0.000 0.216 91 A C 2.214 179.723 177.584 -0.126 0.000 1.181 91 A CA 1.715 53.730 52.037 -0.036 0.000 0.620 91 A CB -1.024 18.051 19.000 0.124 0.000 0.819 91 A HN 0.594 nan 8.150 nan 0.000 0.442 92 E N -0.103 120.060 120.200 -0.062 0.000 2.031 92 E HA -0.245 4.107 4.350 0.004 0.000 0.193 92 E C 1.272 177.803 176.600 -0.115 0.000 0.994 92 E CA 1.484 57.849 56.400 -0.059 0.000 0.800 92 E CB -0.171 29.518 29.700 -0.018 0.000 0.752 92 E HN 0.491 nan 8.360 nan 0.000 0.447 93 D N -0.039 120.270 120.400 -0.151 0.000 2.221 93 D HA -0.129 4.514 4.640 0.004 0.000 0.204 93 D C 1.697 177.850 176.300 -0.245 0.000 0.982 93 D CA 0.615 54.518 54.000 -0.162 0.000 0.857 93 D CB 0.036 40.762 40.800 -0.124 0.000 0.934 93 D HN 0.106 nan 8.370 nan 0.000 0.475 94 V N -0.810 118.846 119.914 -0.431 0.000 3.608 94 V HA 0.229 4.351 4.120 0.004 0.000 0.269 94 V C 1.298 177.263 176.094 -0.215 0.000 1.245 94 V CA 1.138 63.180 62.300 -0.430 0.000 1.138 94 V CB 0.135 31.421 31.823 -0.895 0.000 0.841 94 V HN 0.406 nan 8.190 nan 0.000 0.451 95 G N -0.183 108.521 108.800 -0.160 0.000 2.138 95 G HA2 -0.091 3.872 3.960 0.004 0.000 0.193 95 G HA3 -0.091 3.872 3.960 0.004 0.000 0.193 95 G C 0.262 175.135 174.900 -0.045 0.000 0.998 95 G CA 0.164 45.216 45.100 -0.080 0.000 0.668 95 G HN 1.164 nan 8.290 nan 0.000 0.516 96 A N -0.096 122.696 122.820 -0.047 0.000 2.406 96 A HA 0.549 4.871 4.320 0.004 0.000 0.243 96 A C 1.165 178.763 177.584 0.023 0.000 1.082 96 A CA 0.773 52.814 52.037 0.007 0.000 0.786 96 A CB 0.343 19.359 19.000 0.028 0.000 1.029 96 A HN 0.213 nan 8.150 nan 0.000 0.495 97 D N -0.091 120.342 120.400 0.055 0.000 2.346 97 D HA 0.358 5.001 4.640 0.004 0.000 0.206 97 D C 0.580 176.937 176.300 0.094 0.000 1.001 97 D CA 1.521 55.557 54.000 0.061 0.000 0.871 97 D CB 0.371 41.215 40.800 0.073 0.000 0.943 97 D HN 0.721 nan 8.370 nan 0.000 0.518 98 A N -0.235 122.658 122.820 0.123 0.000 2.564 98 A HA 0.543 4.866 4.320 0.004 0.000 0.291 98 A C -1.698 175.952 177.584 0.110 0.000 1.102 98 A CA -0.526 51.607 52.037 0.160 0.000 0.660 98 A CB 1.405 20.610 19.000 0.342 0.000 1.283 98 A HN -0.098 nan 8.150 nan 0.000 0.430 99 V N 0.522 120.493 119.914 0.095 0.000 2.588 99 V HA 0.568 4.690 4.120 0.004 0.000 0.304 99 V C -1.104 175.011 176.094 0.035 0.000 1.042 99 V CA -0.451 61.896 62.300 0.079 0.000 0.877 99 V CB 1.572 33.450 31.823 0.091 0.000 0.996 99 V HN 0.883 nan 8.190 nan 0.000 0.425 100 L N 4.426 125.671 121.223 0.036 0.000 2.272 100 L HA 0.683 5.025 4.340 0.004 0.000 0.289 100 L C 0.057 177.010 176.870 0.138 0.000 1.032 100 L CA 0.715 55.567 54.840 0.021 0.000 0.810 100 L CB 1.652 43.688 42.059 -0.038 0.000 1.205 100 L HN 0.635 nan 8.230 nan 0.000 0.422 101 S N 5.941 121.753 115.700 0.186 0.000 2.733 101 S HA 0.472 4.944 4.470 0.004 0.000 0.307 101 S C -0.379 174.501 174.600 0.467 0.000 1.127 101 S CA -0.644 57.754 58.200 0.329 0.000 1.097 101 S CB 0.308 63.731 63.200 0.372 0.000 1.003 101 S HN 0.648 nan 8.310 nan 0.000 0.477 102 I N 5.080 125.913 120.570 0.438 0.000 2.696 102 I HA 0.221 4.394 4.170 0.004 0.000 0.284 102 I C 0.891 177.235 176.117 0.379 0.000 1.129 102 I CA -0.146 61.385 61.300 0.385 0.000 1.410 102 I CB 1.058 39.252 38.000 0.323 0.000 1.399 102 I HN 0.705 nan 8.210 nan 0.000 0.579 103 T N 4.960 119.708 114.554 0.324 0.000 2.934 103 T HA 0.174 4.526 4.350 0.004 0.000 0.306 103 T C -2.335 172.308 174.700 -0.095 0.000 1.042 103 T CA -1.127 61.080 62.100 0.178 0.000 1.145 103 T CB 0.198 69.145 68.868 0.132 0.000 0.982 103 T HN 0.356 nan 8.240 nan 0.000 0.544 104 P HA 0.067 nan 4.420 nan 0.000 0.260 104 P C -0.604 176.486 177.300 -0.349 0.000 1.172 104 P CA 0.096 62.862 63.100 -0.556 0.000 0.760 104 P CB -0.157 31.130 31.700 -0.688 0.000 0.773 105 Y N 2.924 123.193 120.300 -0.052 0.000 2.335 105 Y HA 0.378 4.931 4.550 0.005 0.000 0.323 105 Y C 1.498 177.461 175.900 0.106 0.000 1.224 105 Y CA -1.131 56.978 58.100 0.016 0.000 1.241 105 Y CB 0.053 38.538 38.460 0.041 0.000 1.235 105 Y HN 0.552 nan 8.280 nan 0.000 0.492 106 Y N 1.546 121.926 120.300 0.133 0.000 2.802 106 Y HA -0.461 4.091 4.550 0.004 0.000 0.485 106 Y C 1.108 177.008 175.900 -0.001 0.000 1.190 106 Y CA 2.283 60.434 58.100 0.085 0.000 2.757 106 Y CB -1.833 36.734 38.460 0.179 0.000 0.919 106 Y HN 0.793 nan 8.280 nan 0.000 0.540 107 N N 1.618 120.070 118.700 -0.415 0.000 2.467 107 N HA 0.016 4.758 4.740 0.004 0.000 0.184 107 N C 0.086 175.432 175.510 -0.274 0.000 1.106 107 N CA 1.075 53.835 53.050 -0.483 0.000 0.892 107 N CB -0.285 37.951 38.487 -0.418 0.000 0.969 107 N HN 0.627 nan 8.380 nan 0.000 0.454 108 K N 0.438 120.725 120.400 -0.189 0.000 3.393 108 K HA -0.103 4.219 4.320 0.004 0.000 0.272 108 K C -2.163 174.361 176.600 -0.126 0.000 1.004 108 K CA 0.329 56.541 56.287 -0.124 0.000 0.764 108 K CB -1.281 31.166 32.500 -0.090 0.000 1.373 108 K HN 0.460 nan 8.250 nan 0.000 0.458 109 P HA -0.007 nan 4.420 nan 0.000 0.272 109 P C 0.411 177.662 177.300 -0.081 0.000 1.240 109 P CA -0.111 62.911 63.100 -0.130 0.000 0.791 109 P CB 0.521 32.114 31.700 -0.179 0.000 0.978 110 T N -1.268 113.251 114.554 -0.059 0.000 2.726 110 T HA 0.037 4.390 4.350 0.004 0.000 0.294 110 T C 1.415 176.107 174.700 -0.014 0.000 1.013 110 T CA -0.392 61.690 62.100 -0.030 0.000 0.996 110 T CB 0.212 69.067 68.868 -0.022 0.000 1.016 110 T HN 0.277 nan 8.240 nan 0.000 0.529 111 Q N 0.008 119.812 119.800 0.006 0.000 2.124 111 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 111 Q C 2.165 178.189 176.000 0.040 0.000 0.977 111 Q CA 1.847 57.668 55.803 0.031 0.000 0.850 111 Q CB -0.539 28.221 28.738 0.036 0.000 0.901 111 Q HN 0.905 nan 8.270 nan 0.000 0.429 112 E N 0.120 120.336 120.200 0.026 0.000 2.072 112 E HA -0.105 4.248 4.350 0.004 0.000 0.191 112 E C 1.961 178.575 176.600 0.025 0.000 0.985 112 E CA 1.458 57.876 56.400 0.031 0.000 0.801 112 E CB -0.718 28.993 29.700 0.019 0.000 0.750 112 E HN 0.359 nan 8.360 nan 0.000 0.452 113 G N 0.852 109.650 108.800 -0.004 0.000 2.469 113 G HA2 -0.267 3.696 3.960 0.004 0.000 0.219 113 G HA3 -0.267 3.696 3.960 0.004 0.000 0.219 113 G C 1.598 176.479 174.900 -0.032 0.000 1.150 113 G CA 1.194 46.275 45.100 -0.031 0.000 0.763 113 G HN 0.317 nan 8.290 nan 0.000 0.561 114 L N -0.443 120.768 121.223 -0.019 0.000 2.027 114 L HA -0.012 4.330 4.340 0.004 0.000 0.206 114 L C 2.926 179.888 176.870 0.152 0.000 1.074 114 L CA 1.280 56.121 54.840 0.002 0.000 0.745 114 L CB -0.473 41.657 42.059 0.119 0.000 0.898 114 L HN 0.156 nan 8.230 nan 0.000 0.433 115 R N 0.762 121.364 120.500 0.170 0.000 2.094 115 R HA -0.219 4.123 4.340 0.004 0.000 0.239 115 R C 2.370 178.764 176.300 0.158 0.000 1.137 115 R CA 1.873 58.090 56.100 0.196 0.000 0.943 115 R CB -0.092 30.295 30.300 0.145 0.000 0.850 115 R HN 0.274 nan 8.270 nan 0.000 0.433 116 K N -0.933 119.524 120.400 0.094 0.000 2.057 116 K HA -0.213 4.110 4.320 0.004 0.000 0.207 116 K C 2.229 178.841 176.600 0.019 0.000 1.049 116 K CA 1.518 57.842 56.287 0.062 0.000 0.931 116 K CB -0.416 32.106 32.500 0.037 0.000 0.714 116 K HN 0.421 nan 8.250 nan 0.000 0.440 117 H N -0.154 118.841 119.070 -0.125 0.000 2.293 117 H HA -0.143 4.416 4.556 0.005 0.000 0.300 117 H C 1.830 177.021 175.328 -0.228 0.000 1.082 117 H CA 1.886 57.784 56.048 -0.249 0.000 1.308 117 H CB 0.032 29.522 29.762 -0.454 0.000 1.375 117 H HN 0.095 nan 8.280 nan 0.000 0.495 118 F N 0.492 120.407 119.950 -0.058 0.000 2.206 118 F HA 0.046 4.575 4.527 0.004 0.000 0.298 118 F C 2.919 178.552 175.800 -0.278 0.000 1.090 118 F CA 0.914 58.826 58.000 -0.147 0.000 1.323 118 F CB -0.949 38.041 39.000 -0.016 0.000 1.028 118 F HN 0.237 nan 8.300 nan 0.000 0.492 119 G N 0.422 109.181 108.800 -0.067 0.000 2.476 119 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 119 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 119 G C 1.928 176.634 174.900 -0.324 0.000 1.164 119 G CA 0.809 45.704 45.100 -0.342 0.000 0.768 119 G HN 0.136 nan 8.290 nan 0.000 0.560 120 K N 0.200 120.496 120.400 -0.174 0.000 2.057 120 K HA -0.014 4.309 4.320 0.004 0.000 0.207 120 K C 2.639 179.131 176.600 -0.179 0.000 1.049 120 K CA 0.826 57.023 56.287 -0.151 0.000 0.931 120 K CB -0.858 31.561 32.500 -0.135 0.000 0.714 120 K HN 0.300 nan 8.250 nan 0.000 0.440 121 V N 1.575 121.359 119.914 -0.217 0.000 2.307 121 V HA -0.227 3.896 4.120 0.004 0.000 0.245 121 V C 2.492 178.505 176.094 -0.136 0.000 1.045 121 V CA 1.946 64.154 62.300 -0.153 0.000 1.024 121 V CB -0.730 31.031 31.823 -0.105 0.000 0.651 121 V HN 0.304 nan 8.190 nan 0.000 0.449 122 A N -0.489 122.186 122.820 -0.242 0.000 1.933 122 A HA -0.255 4.068 4.320 0.004 0.000 0.218 122 A C 2.106 179.577 177.584 -0.189 0.000 1.175 122 A CA 1.909 53.774 52.037 -0.287 0.000 0.628 122 A CB -0.486 18.136 19.000 -0.630 0.000 0.814 122 A HN 0.644 nan 8.150 nan 0.000 0.444 123 E N 0.132 120.208 120.200 -0.208 0.000 2.347 123 E HA -0.107 4.246 4.350 0.004 0.000 0.196 123 E C 2.119 178.712 176.600 -0.012 0.000 1.008 123 E CA 1.006 57.388 56.400 -0.029 0.000 0.852 123 E CB -0.106 29.602 29.700 0.013 0.000 0.783 123 E HN 0.808 nan 8.360 nan 0.000 0.505 124 S N 0.483 116.160 115.700 -0.038 0.000 2.461 124 S HA -0.001 4.471 4.470 0.004 0.000 0.228 124 S C 0.963 175.565 174.600 0.003 0.000 1.005 124 S CA 0.012 58.203 58.200 -0.015 0.000 0.942 124 S CB -0.398 62.789 63.200 -0.023 0.000 0.776 124 S HN 0.316 nan 8.310 nan 0.000 0.514 125 I N -3.043 117.529 120.570 0.003 0.000 3.191 125 I HA 0.585 4.758 4.170 0.004 0.000 0.313 125 I C -0.351 175.778 176.117 0.019 0.000 1.193 125 I CA -1.249 60.059 61.300 0.013 0.000 0.968 125 I CB 1.626 39.637 38.000 0.019 0.000 1.262 125 I HN -0.233 nan 8.210 nan 0.000 0.456 126 N N 1.265 119.977 118.700 0.021 0.000 2.299 126 N HA 0.356 5.099 4.740 0.004 0.000 0.187 126 N C -0.097 175.429 175.510 0.026 0.000 1.099 126 N CA -0.295 52.770 53.050 0.025 0.000 0.867 126 N CB 0.218 38.716 38.487 0.019 0.000 0.974 126 N HN 0.385 nan 8.380 nan 0.000 0.477 127 L N 1.801 123.040 121.223 0.028 0.000 2.483 127 L HA 0.185 4.527 4.340 0.004 0.000 0.275 127 L C -2.007 174.895 176.870 0.053 0.000 1.220 127 L CA -1.662 53.200 54.840 0.037 0.000 0.833 127 L CB -0.053 42.033 42.059 0.046 0.000 1.102 127 L HN -0.129 nan 8.230 nan 0.000 0.490 128 P HA 0.166 nan 4.420 nan 0.000 0.268 128 P C -0.811 176.582 177.300 0.156 0.000 1.205 128 P CA 0.259 63.428 63.100 0.114 0.000 0.771 128 P CB 0.496 32.262 31.700 0.110 0.000 0.858 129 I N 2.130 122.775 120.570 0.124 0.000 2.433 129 I HA 0.240 4.413 4.170 0.004 0.000 0.292 129 I C -0.350 175.779 176.117 0.021 0.000 1.001 129 I CA -1.105 60.233 61.300 0.063 0.000 1.119 129 I CB 2.039 40.050 38.000 0.019 0.000 1.289 129 I HN -0.038 nan 8.210 nan 0.000 0.438 130 V N 7.165 127.034 119.914 -0.075 0.000 2.334 130 V HA 0.296 4.419 4.120 0.004 0.000 0.267 130 V C 0.317 176.335 176.094 -0.126 0.000 1.040 130 V CA -0.567 61.617 62.300 -0.192 0.000 0.866 130 V CB 0.689 32.270 31.823 -0.402 0.000 1.019 130 V HN 0.475 nan 8.190 nan 0.000 0.468 131 L N 4.974 126.097 121.223 -0.167 0.000 2.426 131 L HA 0.303 4.646 4.340 0.004 0.000 0.271 131 L C -0.463 176.409 176.870 0.003 0.000 1.169 131 L CA -0.123 54.584 54.840 -0.222 0.000 0.836 131 L CB 0.194 41.989 42.059 -0.439 0.000 1.112 131 L HN 0.581 nan 8.230 nan 0.000 0.465 132 Y N 3.533 123.798 120.300 -0.057 0.000 2.338 132 Y HA 0.379 4.931 4.550 0.004 0.000 0.328 132 Y C -0.727 175.213 175.900 0.067 0.000 0.965 132 Y CA -1.780 56.327 58.100 0.011 0.000 1.208 132 Y CB 1.301 39.789 38.460 0.047 0.000 1.132 132 Y HN 0.562 nan 8.280 nan 0.000 0.469 133 N N 4.326 123.076 118.700 0.083 0.000 2.417 133 N HA 0.506 5.248 4.740 0.004 0.000 0.274 133 N C -1.965 173.434 175.510 -0.185 0.000 0.987 133 N CA -0.320 52.684 53.050 -0.078 0.000 0.912 133 N CB 1.634 40.135 38.487 0.022 0.000 1.177 133 N HN 0.408 nan 8.380 nan 0.000 0.490 134 V N 6.904 126.637 119.914 -0.303 0.000 2.670 134 V HA 0.404 4.527 4.120 0.004 0.000 0.258 134 V C -2.007 174.019 176.094 -0.113 0.000 0.906 134 V CA -1.554 60.621 62.300 -0.208 0.000 0.887 134 V CB 1.414 33.042 31.823 -0.325 0.000 1.059 134 V HN 0.620 nan 8.190 nan 0.000 0.484 135 P HA -0.164 nan 4.420 nan 0.000 0.216 135 P C 1.838 179.127 177.300 -0.018 0.000 1.150 135 P CA 2.236 65.320 63.100 -0.025 0.000 0.843 135 P CB 0.129 31.823 31.700 -0.011 0.000 0.787 136 S N -1.050 114.636 115.700 -0.023 0.000 2.469 136 S HA -0.084 4.388 4.470 0.004 0.000 0.238 136 S C 1.792 176.384 174.600 -0.014 0.000 0.998 136 S CA 0.776 58.966 58.200 -0.017 0.000 0.957 136 S CB -0.700 62.485 63.200 -0.025 0.000 0.764 136 S HN 0.211 nan 8.310 nan 0.000 0.514 137 R N 0.506 120.993 120.500 -0.022 0.000 2.250 137 R HA 0.140 4.483 4.340 0.004 0.000 0.194 137 R C 2.291 178.600 176.300 0.015 0.000 0.927 137 R CA 1.143 57.233 56.100 -0.018 0.000 1.052 137 R CB -0.256 30.021 30.300 -0.039 0.000 1.055 137 R HN 0.663 nan 8.270 nan 0.000 0.537 138 T N -2.799 111.770 114.554 0.024 0.000 3.015 138 T HA 0.341 4.693 4.350 0.004 0.000 0.250 138 T C 1.256 176.004 174.700 0.080 0.000 1.057 138 T CA 0.460 62.614 62.100 0.091 0.000 1.066 138 T CB 0.768 69.674 68.868 0.063 0.000 0.959 138 T HN 0.178 nan 8.240 nan 0.000 0.488 139 A N -0.454 122.391 122.820 0.042 0.000 3.021 139 A HA -0.049 4.274 4.320 0.004 0.000 0.257 139 A C 0.419 178.010 177.584 0.013 0.000 1.277 139 A CA 0.765 52.822 52.037 0.032 0.000 1.012 139 A CB -2.264 16.768 19.000 0.054 0.000 1.147 139 A HN 1.224 nan 8.150 nan 0.000 0.861 140 V N -0.177 119.741 119.914 0.006 0.000 2.760 140 V HA 0.675 4.798 4.120 0.004 0.000 0.309 140 V C -0.621 175.475 176.094 0.002 0.000 1.077 140 V CA -0.265 62.033 62.300 -0.003 0.000 0.910 140 V CB 1.977 33.788 31.823 -0.020 0.000 1.008 140 V HN 0.705 nan 8.190 nan 0.000 0.424 141 N N 4.598 123.304 118.700 0.009 0.000 2.437 141 N HA 0.385 5.127 4.740 0.004 0.000 0.259 141 N C -0.790 174.740 175.510 0.033 0.000 0.983 141 N CA -0.428 52.632 53.050 0.016 0.000 0.937 141 N CB 1.385 39.880 38.487 0.014 0.000 1.122 141 N HN 0.665 nan 8.380 nan 0.000 0.499 142 L N 3.036 124.288 121.223 0.049 0.000 2.530 142 L HA 0.199 4.542 4.340 0.004 0.000 0.273 142 L C 0.038 176.938 176.870 0.051 0.000 1.141 142 L CA 0.333 55.217 54.840 0.073 0.000 0.905 142 L CB -0.298 41.822 42.059 0.101 0.000 1.202 142 L HN 0.570 nan 8.230 nan 0.000 0.473 143 E N 6.637 126.868 120.200 0.051 0.000 2.354 143 E HA 0.139 4.491 4.350 0.004 0.000 0.269 143 E C -1.651 174.973 176.600 0.041 0.000 1.036 143 E CA -1.355 55.069 56.400 0.041 0.000 0.876 143 E CB 0.863 30.585 29.700 0.038 0.000 1.009 143 E HN 0.503 nan 8.360 nan 0.000 0.416 144 P HA -0.267 nan 4.420 nan 0.000 0.216 144 P C 0.905 178.227 177.300 0.037 0.000 1.150 144 P CA 1.681 64.803 63.100 0.036 0.000 0.837 144 P CB 0.108 31.833 31.700 0.041 0.000 0.786 145 K N -1.198 119.226 120.400 0.039 0.000 2.152 145 K HA -0.101 4.222 4.320 0.004 0.000 0.206 145 K C 1.570 178.196 176.600 0.043 0.000 1.048 145 K CA 1.840 58.150 56.287 0.037 0.000 0.933 145 K CB -1.495 31.026 32.500 0.035 0.000 0.721 145 K HN 0.039 nan 8.250 nan 0.000 0.447 146 T N 1.250 115.835 114.554 0.052 0.000 2.812 146 T HA -0.041 4.311 4.350 0.004 0.000 0.264 146 T C 2.050 176.794 174.700 0.073 0.000 1.042 146 T CA 1.215 63.358 62.100 0.072 0.000 1.140 146 T CB -0.167 68.754 68.868 0.088 0.000 0.870 146 T HN 0.048 nan 8.240 nan 0.000 0.445 147 V N 1.782 121.725 119.914 0.049 0.000 2.407 147 V HA -0.155 3.967 4.120 0.004 0.000 0.248 147 V C 2.489 178.603 176.094 0.033 0.000 1.055 147 V CA 1.518 63.834 62.300 0.025 0.000 1.049 147 V CB -0.562 31.263 31.823 0.003 0.000 0.662 147 V HN 0.444 nan 8.190 nan 0.000 0.455 148 K N 0.099 120.519 120.400 0.033 0.000 2.057 148 K HA -0.136 4.187 4.320 0.004 0.000 0.206 148 K C 2.156 178.775 176.600 0.032 0.000 1.050 148 K CA 1.426 57.729 56.287 0.026 0.000 0.935 148 K CB -0.189 32.322 32.500 0.019 0.000 0.715 148 K HN 0.398 nan 8.250 nan 0.000 0.439 149 L N 1.002 122.251 121.223 0.043 0.000 2.012 149 L HA -0.221 4.121 4.340 0.004 0.000 0.210 149 L C 2.470 179.385 176.870 0.075 0.000 1.073 149 L CA 1.114 55.983 54.840 0.048 0.000 0.748 149 L CB -0.441 41.654 42.059 0.059 0.000 0.891 149 L HN 0.222 nan 8.230 nan 0.000 0.431 150 L N -0.446 120.852 121.223 0.125 0.000 1.994 150 L HA -0.226 4.117 4.340 0.004 0.000 0.208 150 L C 2.891 179.874 176.870 0.188 0.000 1.071 150 L CA 1.369 56.340 54.840 0.219 0.000 0.745 150 L CB -0.729 41.433 42.059 0.171 0.000 0.892 150 L HN 0.252 nan 8.230 nan 0.000 0.431 151 A N 0.499 123.377 122.820 0.096 0.000 1.902 151 A HA -0.231 4.092 4.320 0.004 0.000 0.217 151 A C 2.171 179.780 177.584 0.042 0.000 1.181 151 A CA 1.856 53.935 52.037 0.070 0.000 0.623 151 A CB -0.571 18.452 19.000 0.038 0.000 0.818 151 A HN 0.651 nan 8.150 nan 0.000 0.443 152 E N -0.408 119.801 120.200 0.015 0.000 2.208 152 E HA -0.189 4.164 4.350 0.004 0.000 0.193 152 E C 1.832 178.386 176.600 -0.077 0.000 0.988 152 E CA 1.170 57.557 56.400 -0.022 0.000 0.828 152 E CB -0.322 29.364 29.700 -0.023 0.000 0.763 152 E HN 0.784 nan 8.360 nan 0.000 0.478 153 E N 0.021 120.142 120.200 -0.132 0.000 2.076 153 E HA -0.063 4.290 4.350 0.004 0.000 0.190 153 E C -0.378 175.933 176.600 -0.482 0.000 0.979 153 E CA 0.613 56.773 56.400 -0.399 0.000 0.807 153 E CB 0.265 29.583 29.700 -0.637 0.000 0.761 153 E HN 0.234 nan 8.360 nan 0.000 0.454 154 Y N -0.013 120.297 120.300 0.017 0.000 2.326 154 Y HA 0.150 4.703 4.550 0.004 0.000 0.331 154 Y C 0.994 176.902 175.900 0.013 0.000 0.962 154 Y CA -0.517 57.594 58.100 0.018 0.000 1.167 154 Y CB 1.933 40.408 38.460 0.026 0.000 1.148 154 Y HN -0.036 nan 8.280 nan 0.000 0.463 155 S N 0.465 116.244 115.700 0.131 0.000 2.481 155 S HA -0.165 4.308 4.470 0.004 0.000 0.231 155 S C 1.250 175.899 174.600 0.082 0.000 0.996 155 S CA 1.235 59.481 58.200 0.076 0.000 0.942 155 S CB -0.192 63.035 63.200 0.044 0.000 0.768 155 S HN 0.813 nan 8.310 nan 0.000 0.520 156 N N 1.425 120.190 118.700 0.108 0.000 2.412 156 N HA 0.086 4.828 4.740 0.004 0.000 0.184 156 N C 0.312 175.871 175.510 0.081 0.000 1.101 156 N CA -0.018 53.080 53.050 0.080 0.000 0.881 156 N CB -0.503 38.025 38.487 0.068 0.000 0.969 156 N HN 0.458 nan 8.380 nan 0.000 0.459 157 I N 1.394 122.021 120.570 0.095 0.000 2.406 157 I HA -0.021 4.152 4.170 0.004 0.000 0.293 157 I C 0.888 177.043 176.117 0.063 0.000 1.101 157 I CA -0.065 61.272 61.300 0.062 0.000 1.334 157 I CB 0.902 38.941 38.000 0.066 0.000 1.421 157 I HN 0.154 nan 8.210 nan 0.000 0.513 158 S N 4.849 120.596 115.700 0.079 0.000 2.613 158 S HA 0.457 4.930 4.470 0.004 0.000 0.235 158 S C 0.312 174.993 174.600 0.136 0.000 1.073 158 S CA 0.385 58.662 58.200 0.127 0.000 0.899 158 S CB 0.518 63.842 63.200 0.207 0.000 0.818 158 S HN 0.704 nan 8.310 nan 0.000 0.484 159 A N 0.320 123.186 122.820 0.076 0.000 2.609 159 A HA 0.717 5.039 4.320 0.004 0.000 0.291 159 A C -1.679 175.863 177.584 -0.070 0.000 1.096 159 A CA -0.508 51.536 52.037 0.012 0.000 0.684 159 A CB 1.546 20.539 19.000 -0.013 0.000 1.282 159 A HN 0.332 nan 8.150 nan 0.000 0.412 160 V N 1.448 121.326 119.914 -0.060 0.000 2.540 160 V HA 0.448 4.571 4.120 0.004 0.000 0.302 160 V C 0.054 176.120 176.094 -0.048 0.000 1.035 160 V CA -0.703 61.563 62.300 -0.055 0.000 0.873 160 V CB 1.758 33.566 31.823 -0.024 0.000 0.992 160 V HN 0.865 nan 8.190 nan 0.000 0.428 161 K N 3.503 123.883 120.400 -0.033 0.000 2.273 161 K HA 0.318 4.641 4.320 0.004 0.000 0.287 161 K C -0.394 176.289 176.600 0.138 0.000 1.089 161 K CA -0.300 55.977 56.287 -0.017 0.000 0.909 161 K CB 0.623 33.020 32.500 -0.171 0.000 1.123 161 K HN 0.711 nan 8.250 nan 0.000 0.473 162 E N 3.850 124.107 120.200 0.094 0.000 2.055 162 E HA 0.258 4.611 4.350 0.004 0.000 0.274 162 E C -0.443 176.231 176.600 0.123 0.000 0.949 162 E CA -0.206 56.258 56.400 0.107 0.000 0.775 162 E CB 1.371 31.109 29.700 0.063 0.000 1.097 162 E HN 0.613 nan 8.360 nan 0.000 0.404 163 A N 4.751 127.668 122.820 0.161 0.000 2.390 163 A HA 0.116 4.438 4.320 0.004 0.000 0.232 163 A C 0.755 178.375 177.584 0.061 0.000 1.233 163 A CA -0.392 51.723 52.037 0.131 0.000 0.907 163 A CB -0.210 18.917 19.000 0.211 0.000 0.967 163 A HN 0.539 nan 8.150 nan 0.000 0.512 164 N N 1.884 120.611 118.700 0.045 0.000 2.411 164 N HA 0.038 4.780 4.740 0.004 0.000 0.265 164 N C -1.666 173.858 175.510 0.023 0.000 1.266 164 N CA -1.167 51.897 53.050 0.023 0.000 0.889 164 N CB 1.152 39.652 38.487 0.022 0.000 1.069 164 N HN 0.138 nan 8.380 nan 0.000 0.476 165 P HA -0.033 nan 4.420 nan 0.000 0.245 165 P C -0.156 177.152 177.300 0.014 0.000 1.212 165 P CA 0.186 63.292 63.100 0.010 0.000 0.774 165 P CB 0.120 31.814 31.700 -0.009 0.000 0.999 166 N N 1.231 119.938 118.700 0.013 0.000 2.402 166 N HA 0.054 4.797 4.740 0.004 0.000 0.252 166 N C 0.925 176.444 175.510 0.015 0.000 1.118 166 N CA -0.008 53.049 53.050 0.012 0.000 0.945 166 N CB -0.146 38.347 38.487 0.010 0.000 1.147 166 N HN -0.032 nan 8.380 nan 0.000 0.495 167 L N 2.000 123.231 121.223 0.013 0.000 2.552 167 L HA -0.039 4.304 4.340 0.004 0.000 0.227 167 L C 1.938 178.813 176.870 0.009 0.000 1.146 167 L CA 0.416 55.264 54.840 0.014 0.000 0.858 167 L CB -0.352 41.714 42.059 0.012 0.000 0.969 167 L HN 0.592 nan 8.230 nan 0.000 0.451 168 S N -0.933 114.770 115.700 0.005 0.000 2.461 168 S HA -0.221 4.252 4.470 0.004 0.000 0.228 168 S C 1.839 176.444 174.600 0.009 0.000 1.005 168 S CA 0.749 58.949 58.200 -0.000 0.000 0.942 168 S CB -0.007 63.189 63.200 -0.008 0.000 0.776 168 S HN 0.485 nan 8.310 nan 0.000 0.514 169 Q N 0.730 120.540 119.800 0.016 0.000 2.135 169 Q HA -0.085 4.257 4.340 0.004 0.000 0.204 169 Q C 1.946 177.964 176.000 0.030 0.000 0.981 169 Q CA 1.939 57.757 55.803 0.024 0.000 0.856 169 Q CB -0.366 28.386 28.738 0.024 0.000 0.902 169 Q HN 0.503 nan 8.270 nan 0.000 0.425 170 V N 0.157 120.088 119.914 0.029 0.000 2.295 170 V HA -0.275 3.847 4.120 0.004 0.000 0.246 170 V C 2.281 178.398 176.094 0.037 0.000 1.049 170 V CA 1.974 64.294 62.300 0.034 0.000 1.024 170 V CB -0.590 31.253 31.823 0.034 0.000 0.648 170 V HN 0.387 nan 8.190 nan 0.000 0.447 171 S N -0.690 115.025 115.700 0.026 0.000 2.359 171 S HA -0.280 4.192 4.470 0.004 0.000 0.224 171 S C 1.964 176.601 174.600 0.062 0.000 1.035 171 S CA 1.887 60.103 58.200 0.027 0.000 1.018 171 S CB -0.312 62.881 63.200 -0.012 0.000 0.876 171 S HN 0.674 nan 8.310 nan 0.000 0.448 172 E N 0.614 120.847 120.200 0.055 0.000 2.077 172 E HA -0.092 4.260 4.350 0.004 0.000 0.193 172 E C 2.033 178.691 176.600 0.097 0.000 0.989 172 E CA 0.850 57.304 56.400 0.089 0.000 0.800 172 E CB -0.186 29.551 29.700 0.061 0.000 0.746 172 E HN 0.399 nan 8.360 nan 0.000 0.452 173 L N 0.330 121.592 121.223 0.066 0.000 2.046 173 L HA -0.204 4.139 4.340 0.004 0.000 0.208 173 L C 2.359 179.265 176.870 0.060 0.000 1.077 173 L CA 0.997 55.869 54.840 0.053 0.000 0.747 173 L CB -0.270 41.813 42.059 0.040 0.000 0.896 173 L HN 0.200 nan 8.230 nan 0.000 0.432 174 I N -1.384 119.230 120.570 0.074 0.000 2.353 174 I HA -0.273 3.899 4.170 0.004 0.000 0.248 174 I C 2.551 178.724 176.117 0.094 0.000 1.119 174 I CA 0.982 62.327 61.300 0.074 0.000 1.417 174 I CB -0.213 37.828 38.000 0.069 0.000 1.078 174 I HN 0.272 nan 8.210 nan 0.000 0.421 175 H N 1.035 120.113 119.070 0.012 0.000 2.284 175 H HA -0.129 4.429 4.556 0.005 0.000 0.304 175 H C 1.620 176.955 175.328 0.010 0.000 1.069 175 H CA 2.087 58.141 56.048 0.010 0.000 1.327 175 H CB 0.118 29.884 29.762 0.008 0.000 1.387 175 H HN 0.195 nan 8.280 nan 0.000 0.498 176 D N -0.370 120.030 120.400 -0.001 0.000 2.262 176 D HA 0.116 4.759 4.640 0.004 0.000 0.212 176 D C 1.952 178.232 176.300 -0.033 0.000 0.964 176 D CA 1.010 54.970 54.000 -0.067 0.000 0.875 176 D CB -0.389 40.430 40.800 0.031 0.000 0.996 176 D HN 0.474 nan 8.370 nan 0.000 0.497 177 A N 1.000 123.823 122.820 0.004 0.000 2.072 177 A HA -0.035 4.288 4.320 0.004 0.000 0.216 177 A C 0.521 178.107 177.584 0.003 0.000 1.156 177 A CA 0.330 52.373 52.037 0.009 0.000 0.701 177 A CB -0.104 18.908 19.000 0.021 0.000 0.816 177 A HN -0.027 nan 8.150 nan 0.000 0.458 178 K N -1.166 119.234 120.400 -0.000 0.000 3.244 178 K HA -0.175 4.147 4.320 0.004 0.000 0.270 178 K C -0.575 176.034 176.600 0.015 0.000 1.016 178 K CA 0.922 57.210 56.287 0.001 0.000 0.754 178 K CB -2.406 30.088 32.500 -0.011 0.000 1.326 178 K HN 0.663 nan 8.250 nan 0.000 0.465 179 I N -0.167 120.417 120.570 0.023 0.000 2.730 179 I HA 0.176 4.349 4.170 0.004 0.000 0.298 179 I C -0.039 176.102 176.117 0.040 0.000 1.089 179 I CA -0.736 60.583 61.300 0.031 0.000 1.041 179 I CB 1.905 39.918 38.000 0.022 0.000 1.235 179 I HN 0.140 nan 8.210 nan 0.000 0.423 180 T N 5.641 120.228 114.554 0.056 0.000 2.867 180 T HA 0.183 4.535 4.350 0.004 0.000 0.297 180 T C -0.231 174.497 174.700 0.046 0.000 0.989 180 T CA -0.271 61.870 62.100 0.068 0.000 1.159 180 T CB 0.182 69.120 68.868 0.117 0.000 0.928 180 T HN 0.387 nan 8.240 nan 0.000 0.538 181 V N 3.430 123.371 119.914 0.045 0.000 2.394 181 V HA 0.658 4.781 4.120 0.004 0.000 0.282 181 V C -0.440 175.673 176.094 0.033 0.000 1.031 181 V CA -0.966 61.354 62.300 0.032 0.000 0.881 181 V CB 0.771 32.618 31.823 0.040 0.000 0.982 181 V HN 0.729 nan 8.190 nan 0.000 0.451 182 L N 4.391 125.614 121.223 0.001 0.000 2.307 182 L HA 0.495 4.838 4.340 0.004 0.000 0.284 182 L C 0.783 177.666 176.870 0.022 0.000 1.023 182 L CA -0.376 54.465 54.840 0.002 0.000 0.810 182 L CB 1.888 43.895 42.059 -0.088 0.000 1.231 182 L HN 0.889 nan 8.230 nan 0.000 0.423 183 S N 1.619 117.354 115.700 0.059 0.000 2.546 183 S HA 0.094 4.566 4.470 0.004 0.000 0.290 183 S C 1.059 175.695 174.600 0.060 0.000 1.290 183 S CA 0.082 58.328 58.200 0.077 0.000 1.069 183 S CB 0.629 63.898 63.200 0.115 0.000 0.846 183 S HN 0.819 nan 8.310 nan 0.000 0.495 184 G N 3.840 112.681 108.800 0.069 0.000 3.337 184 G HA2 0.232 4.195 3.960 0.004 0.000 0.246 184 G HA3 0.232 4.195 3.960 0.004 0.000 0.246 184 G C -0.230 174.721 174.900 0.085 0.000 1.131 184 G CA -0.511 44.627 45.100 0.064 0.000 0.773 184 G HN 0.713 nan 8.290 nan 0.000 0.544 185 N N 0.121 118.879 118.700 0.096 0.000 2.519 185 N HA 0.183 4.926 4.740 0.004 0.000 0.286 185 N C -0.229 175.378 175.510 0.161 0.000 1.079 185 N CA -0.673 52.437 53.050 0.100 0.000 0.878 185 N CB 2.206 40.737 38.487 0.073 0.000 1.375 185 N HN -0.222 nan 8.380 nan 0.000 0.514 186 D N 1.310 121.811 120.400 0.167 0.000 2.133 186 D HA -0.222 4.421 4.640 0.004 0.000 0.192 186 D C 1.686 178.223 176.300 0.395 0.000 1.001 186 D CA 1.472 55.638 54.000 0.276 0.000 0.844 186 D CB 0.199 41.033 40.800 0.057 0.000 0.944 186 D HN 0.697 nan 8.370 nan 0.000 0.447 187 E N 0.686 121.080 120.200 0.324 0.000 2.418 187 E HA -0.114 4.239 4.350 0.004 0.000 0.197 187 E C 1.833 178.639 176.600 0.343 0.000 1.026 187 E CA 0.348 56.985 56.400 0.395 0.000 0.862 187 E CB -0.336 29.629 29.700 0.442 0.000 0.799 187 E HN 0.369 nan 8.360 nan 0.000 0.518 188 L N 0.753 122.117 121.223 0.235 0.000 2.728 188 L HA 0.171 4.513 4.340 0.004 0.000 0.238 188 L C 1.687 178.639 176.870 0.136 0.000 1.143 188 L CA 0.049 54.982 54.840 0.155 0.000 0.937 188 L CB 0.148 42.273 42.059 0.110 0.000 1.225 188 L HN -0.039 nan 8.230 nan 0.000 0.507 189 T N 0.878 115.541 114.554 0.180 0.000 2.674 189 T HA -0.226 4.127 4.350 0.004 0.000 0.265 189 T C 1.908 176.662 174.700 0.090 0.000 1.039 189 T CA 1.544 63.729 62.100 0.142 0.000 1.150 189 T CB -0.106 68.867 68.868 0.174 0.000 0.864 189 T HN 0.251 nan 8.240 nan 0.000 0.427 190 L N 1.985 123.248 121.223 0.065 0.000 1.956 190 L HA -0.104 4.238 4.340 0.004 0.000 0.216 190 L C -0.499 176.451 176.870 0.133 0.000 1.073 190 L CA 1.794 56.679 54.840 0.076 0.000 0.762 190 L CB -1.031 40.971 42.059 -0.095 0.000 0.889 190 L HN 0.207 nan 8.230 nan 0.000 0.433 191 P HA -0.166 nan 4.420 nan 0.000 0.218 191 P C 1.898 179.211 177.300 0.021 0.000 1.149 191 P CA 1.630 64.723 63.100 -0.011 0.000 0.817 191 P CB -0.091 31.591 31.700 -0.029 0.000 0.785 192 I N -0.512 120.091 120.570 0.055 0.000 2.252 192 I HA -0.188 3.985 4.170 0.004 0.000 0.245 192 I C 2.552 178.717 176.117 0.080 0.000 1.102 192 I CA 1.196 62.532 61.300 0.060 0.000 1.385 192 I CB -0.452 37.590 38.000 0.070 0.000 1.064 192 I HN -0.186 nan 8.210 nan 0.000 0.414 193 I N 0.742 121.382 120.570 0.118 0.000 2.361 193 I HA -0.279 3.893 4.170 0.004 0.000 0.251 193 I C 2.734 178.982 176.117 0.219 0.000 1.133 193 I CA 1.199 62.595 61.300 0.160 0.000 1.413 193 I CB -0.436 37.659 38.000 0.157 0.000 1.073 193 I HN 0.182 nan 8.210 nan 0.000 0.424 194 A N 0.736 123.675 122.820 0.197 0.000 1.933 194 A HA -0.130 4.193 4.320 0.004 0.000 0.218 194 A C 2.251 179.814 177.584 -0.035 0.000 1.175 194 A CA 1.240 53.254 52.037 -0.039 0.000 0.628 194 A CB -0.724 18.010 19.000 -0.443 0.000 0.814 194 A HN 0.405 nan 8.150 nan 0.000 0.444 195 L N -1.806 119.414 121.223 -0.006 0.000 2.362 195 L HA 0.046 4.389 4.340 0.004 0.000 0.219 195 L C 1.790 178.680 176.870 0.032 0.000 1.134 195 L CA 0.873 55.715 54.840 0.003 0.000 0.807 195 L CB -0.052 42.011 42.059 0.008 0.000 0.927 195 L HN 0.633 nan 8.230 nan 0.000 0.447 196 G N -1.431 107.403 108.800 0.057 0.000 2.273 196 G HA2 -0.152 3.810 3.960 0.004 0.000 0.162 196 G HA3 -0.152 3.810 3.960 0.004 0.000 0.162 196 G C 0.541 175.483 174.900 0.069 0.000 1.006 196 G CA -0.413 44.725 45.100 0.062 0.000 0.704 196 G HN 0.436 nan 8.290 nan 0.000 0.487 197 G N -0.044 108.801 108.800 0.074 0.000 2.594 197 G HA2 0.453 4.416 3.960 0.004 0.000 0.243 197 G HA3 0.453 4.416 3.960 0.004 0.000 0.243 197 G C 0.609 175.558 174.900 0.082 0.000 1.229 197 G CA 0.059 45.204 45.100 0.074 0.000 0.843 197 G HN 0.127 nan 8.290 nan 0.000 0.578 198 K N 0.375 120.826 120.400 0.085 0.000 2.402 198 K HA 0.307 4.629 4.320 0.004 0.000 0.204 198 K C 0.891 177.562 176.600 0.118 0.000 1.056 198 K CA 0.535 56.880 56.287 0.096 0.000 1.069 198 K CB 1.169 33.734 32.500 0.109 0.000 0.888 198 K HN 0.826 nan 8.250 nan 0.000 0.546 199 G N -0.180 108.689 108.800 0.114 0.000 2.367 199 G HA2 0.248 4.211 3.960 0.004 0.000 0.272 199 G HA3 0.248 4.211 3.960 0.004 0.000 0.272 199 G C -1.884 173.101 174.900 0.141 0.000 1.271 199 G CA -0.153 45.033 45.100 0.144 0.000 0.893 199 G HN -0.040 nan 8.290 nan 0.000 0.485 200 V N -0.132 119.900 119.914 0.197 0.000 2.891 200 V HA 0.680 4.803 4.120 0.004 0.000 0.304 200 V C -1.241 174.964 176.094 0.186 0.000 1.171 200 V CA -0.810 61.599 62.300 0.182 0.000 0.943 200 V CB 1.694 33.678 31.823 0.268 0.000 1.037 200 V HN 0.816 nan 8.190 nan 0.000 0.427 201 I N 5.322 125.930 120.570 0.064 0.000 2.304 201 I HA 0.496 4.669 4.170 0.004 0.000 0.291 201 I C 0.205 176.324 176.117 0.004 0.000 1.018 201 I CA 0.199 61.505 61.300 0.010 0.000 1.260 201 I CB 1.644 39.552 38.000 -0.154 0.000 1.390 201 I HN 0.674 nan 8.210 nan 0.000 0.475 202 S N 4.756 120.465 115.700 0.014 0.000 2.500 202 S HA 0.443 4.916 4.470 0.004 0.000 0.301 202 S C 0.618 175.157 174.600 -0.102 0.000 1.092 202 S CA -0.711 57.462 58.200 -0.046 0.000 1.030 202 S CB 1.806 64.969 63.200 -0.061 0.000 1.031 202 S HN 0.360 nan 8.310 nan 0.000 0.483 203 V N 4.966 124.802 119.914 -0.129 0.000 2.331 203 V HA 0.004 4.127 4.120 0.004 0.000 0.242 203 V C 2.319 178.307 176.094 -0.177 0.000 1.034 203 V CA 1.407 63.636 62.300 -0.118 0.000 1.027 203 V CB -0.526 31.254 31.823 -0.072 0.000 0.667 203 V HN 0.752 nan 8.190 nan 0.000 0.457 204 V N 0.572 120.313 119.914 -0.290 0.000 2.720 204 V HA -0.173 3.949 4.120 0.004 0.000 0.256 204 V C 2.510 178.403 176.094 -0.335 0.000 1.082 204 V CA 1.802 63.904 62.300 -0.330 0.000 1.101 204 V CB -0.294 31.274 31.823 -0.425 0.000 0.693 204 V HN 0.524 nan 8.190 nan 0.000 0.479 205 A N -0.179 122.402 122.820 -0.397 0.000 2.121 205 A HA -0.198 4.124 4.320 0.004 0.000 0.218 205 A C 1.772 179.306 177.584 -0.083 0.000 1.154 205 A CA 1.739 53.652 52.037 -0.206 0.000 0.679 205 A CB -0.829 18.110 19.000 -0.102 0.000 0.795 205 A HN 0.710 nan 8.150 nan 0.000 0.458 206 N N -0.388 118.271 118.700 -0.069 0.000 2.364 206 N HA -0.063 4.679 4.740 0.004 0.000 0.183 206 N C 1.311 176.882 175.510 0.103 0.000 1.022 206 N CA 1.537 54.595 53.050 0.014 0.000 0.883 206 N CB -0.157 38.322 38.487 -0.014 0.000 0.965 206 N HN 0.596 nan 8.380 nan 0.000 0.438 207 I N -1.044 119.555 120.570 0.049 0.000 3.445 207 I HA 0.031 4.203 4.170 0.004 0.000 0.288 207 I C 0.205 176.405 176.117 0.138 0.000 1.198 207 I CA 0.337 61.685 61.300 0.080 0.000 1.417 207 I CB 0.645 38.641 38.000 -0.006 0.000 1.205 207 I HN -0.049 nan 8.210 nan 0.000 0.448 208 V N -1.942 118.012 119.914 0.066 0.000 2.468 208 V HA 0.364 4.486 4.120 0.004 0.000 0.256 208 V C -2.007 174.117 176.094 0.049 0.000 0.998 208 V CA -1.198 61.149 62.300 0.078 0.000 1.114 208 V CB -0.119 31.748 31.823 0.074 0.000 1.378 208 V HN -0.055 nan 8.190 nan 0.000 0.573 209 P HA -0.181 nan 4.420 nan 0.000 0.215 209 P C 1.609 178.879 177.300 -0.050 0.000 1.157 209 P CA 1.644 64.695 63.100 -0.082 0.000 0.868 209 P CB 0.479 32.007 31.700 -0.286 0.000 0.788 210 K N 0.201 120.548 120.400 -0.087 0.000 2.009 210 K HA -0.202 4.121 4.320 0.004 0.000 0.210 210 K C 2.022 178.614 176.600 -0.013 0.000 1.049 210 K CA 1.821 58.069 56.287 -0.065 0.000 0.929 210 K CB -0.189 32.279 32.500 -0.054 0.000 0.714 210 K HN -0.048 nan 8.250 nan 0.000 0.440 211 E N -0.122 120.103 120.200 0.042 0.000 2.072 211 E HA -0.141 4.212 4.350 0.004 0.000 0.191 211 E C 1.690 178.350 176.600 0.101 0.000 0.985 211 E CA 1.111 57.555 56.400 0.072 0.000 0.801 211 E CB -0.244 29.523 29.700 0.112 0.000 0.750 211 E HN 0.248 nan 8.360 nan 0.000 0.452 212 F N 0.253 120.187 119.950 -0.027 0.000 2.186 212 F HA -0.148 4.381 4.527 0.004 0.000 0.299 212 F C 2.027 177.798 175.800 -0.050 0.000 1.090 212 F CA 0.684 58.672 58.000 -0.021 0.000 1.307 212 F CB -0.165 38.825 39.000 -0.016 0.000 1.019 212 F HN -0.141 nan 8.300 nan 0.000 0.489 213 V N 0.050 119.980 119.914 0.027 0.000 2.343 213 V HA -0.303 3.819 4.120 0.004 0.000 0.247 213 V C 2.194 178.185 176.094 -0.173 0.000 1.051 213 V CA 2.206 64.456 62.300 -0.083 0.000 1.036 213 V CB -0.602 31.164 31.823 -0.095 0.000 0.654 213 V HN 0.321 nan 8.190 nan 0.000 0.451 214 E N -0.484 119.613 120.200 -0.172 0.000 2.051 214 E HA -0.290 4.062 4.350 0.004 0.000 0.192 214 E C 2.171 178.583 176.600 -0.313 0.000 0.991 214 E CA 1.766 57.990 56.400 -0.293 0.000 0.799 214 E CB -0.239 29.348 29.700 -0.188 0.000 0.748 214 E HN 0.583 nan 8.360 nan 0.000 0.449 215 M N 0.833 120.328 119.600 -0.174 0.000 2.067 215 M HA -0.177 4.306 4.480 0.004 0.000 0.260 215 M C 2.272 178.443 176.300 -0.215 0.000 1.069 215 M CA 1.480 56.702 55.300 -0.130 0.000 1.117 215 M CB 0.009 32.448 32.600 -0.268 0.000 1.334 215 M HN -0.018 nan 8.290 nan 0.000 0.407 216 V N 1.477 121.204 119.914 -0.312 0.000 2.343 216 V HA -0.277 3.846 4.120 0.004 0.000 0.247 216 V C 2.057 178.032 176.094 -0.199 0.000 1.051 216 V CA 1.922 64.070 62.300 -0.254 0.000 1.036 216 V CB -1.161 30.530 31.823 -0.220 0.000 0.654 216 V HN 0.533 nan 8.190 nan 0.000 0.451 217 N N -0.519 118.042 118.700 -0.231 0.000 2.120 217 N HA -0.171 4.571 4.740 0.004 0.000 0.188 217 N C 1.720 177.099 175.510 -0.217 0.000 1.024 217 N CA 1.554 54.463 53.050 -0.236 0.000 0.852 217 N CB -0.480 37.828 38.487 -0.299 0.000 1.003 217 N HN 0.515 nan 8.380 nan 0.000 0.424 218 Y N 1.102 121.284 120.300 -0.196 0.000 2.224 218 Y HA -0.021 4.532 4.550 0.004 0.000 0.289 218 Y C 2.377 178.032 175.900 -0.408 0.000 1.146 218 Y CA 0.736 58.690 58.100 -0.242 0.000 1.182 218 Y CB -0.875 37.449 38.460 -0.228 0.000 0.983 218 Y HN 0.035 nan 8.280 nan 0.000 0.524 219 A N -0.063 122.558 122.820 -0.331 0.000 1.902 219 A HA -0.136 4.186 4.320 0.004 0.000 0.217 219 A C 2.300 179.658 177.584 -0.376 0.000 1.181 219 A CA 1.513 53.120 52.037 -0.718 0.000 0.623 219 A CB -1.068 17.671 19.000 -0.435 0.000 0.818 219 A HN 0.452 nan 8.150 nan 0.000 0.443 220 L N -0.804 120.321 121.223 -0.163 0.000 2.027 220 L HA -0.194 4.149 4.340 0.004 0.000 0.206 220 L C 2.592 179.444 176.870 -0.030 0.000 1.074 220 L CA 1.802 56.611 54.840 -0.052 0.000 0.745 220 L CB -0.535 41.499 42.059 -0.042 0.000 0.898 220 L HN 0.639 nan 8.230 nan 0.000 0.433 221 E N 0.524 120.692 120.200 -0.052 0.000 2.396 221 E HA -0.165 4.187 4.350 0.004 0.000 0.200 221 E C 1.416 178.021 176.600 0.008 0.000 1.023 221 E CA 0.974 57.366 56.400 -0.013 0.000 0.857 221 E CB -0.080 29.621 29.700 0.002 0.000 0.775 221 E HN 0.455 nan 8.360 nan 0.000 0.525 222 G N 0.790 109.575 108.800 -0.025 0.000 2.157 222 G HA2 -0.262 3.700 3.960 0.004 0.000 0.248 222 G HA3 -0.262 3.700 3.960 0.004 0.000 0.248 222 G C -0.081 174.854 174.900 0.059 0.000 0.979 222 G CA 0.221 45.379 45.100 0.097 0.000 0.650 222 G HN 0.417 nan 8.290 nan 0.000 0.529 223 D N -0.056 120.282 120.400 -0.103 0.000 2.522 223 D HA 0.479 5.121 4.640 0.004 0.000 0.218 223 D C 1.095 177.259 176.300 -0.227 0.000 1.149 223 D CA -0.736 53.206 54.000 -0.097 0.000 0.981 223 D CB -0.449 40.301 40.800 -0.083 0.000 1.041 223 D HN 0.155 nan 8.370 nan 0.000 0.518 224 F N 0.801 120.727 119.950 -0.041 0.000 2.512 224 F HA 0.034 4.563 4.527 0.004 0.000 0.296 224 F C 2.291 178.055 175.800 -0.060 0.000 1.110 224 F CA 0.353 58.327 58.000 -0.043 0.000 1.446 224 F CB 0.182 39.162 39.000 -0.034 0.000 1.092 224 F HN 0.345 nan 8.300 nan 0.000 0.554 225 E N 0.940 121.171 120.200 0.051 0.000 2.031 225 E HA -0.226 4.127 4.350 0.004 0.000 0.193 225 E C 2.002 178.542 176.600 -0.101 0.000 0.994 225 E CA 1.447 57.843 56.400 -0.007 0.000 0.800 225 E CB 0.027 29.711 29.700 -0.027 0.000 0.752 225 E HN 0.327 nan 8.360 nan 0.000 0.447 226 K N 0.020 120.249 120.400 -0.285 0.000 2.097 226 K HA -0.075 4.248 4.320 0.004 0.000 0.205 226 K C 2.169 178.573 176.600 -0.326 0.000 1.050 226 K CA 0.847 56.827 56.287 -0.512 0.000 0.938 226 K CB -0.095 31.645 32.500 -1.267 0.000 0.718 226 K HN 0.134 nan 8.250 nan 0.000 0.442 227 A N 1.811 124.498 122.820 -0.221 0.000 1.877 227 A HA -0.183 4.140 4.320 0.004 0.000 0.216 227 A C 2.092 179.685 177.584 0.015 0.000 1.186 227 A CA 1.308 53.309 52.037 -0.061 0.000 0.620 227 A CB -0.413 18.451 19.000 -0.227 0.000 0.822 227 A HN 0.187 nan 8.150 nan 0.000 0.443 228 R N -0.812 119.720 120.500 0.053 0.000 2.105 228 R HA -0.169 4.173 4.340 0.004 0.000 0.239 228 R C 2.296 178.752 176.300 0.261 0.000 1.135 228 R CA 1.545 57.741 56.100 0.159 0.000 0.967 228 R CB -0.291 30.150 30.300 0.235 0.000 0.861 228 R HN 0.798 nan 8.270 nan 0.000 0.442 229 E N 0.647 120.940 120.200 0.155 0.000 2.085 229 E HA -0.208 4.144 4.350 0.004 0.000 0.194 229 E C 1.874 178.570 176.600 0.161 0.000 0.994 229 E CA 1.273 57.764 56.400 0.151 0.000 0.801 229 E CB 0.003 29.733 29.700 0.051 0.000 0.743 229 E HN 0.319 nan 8.360 nan 0.000 0.453 230 I N -0.333 120.315 120.570 0.129 0.000 2.333 230 I HA -0.193 3.980 4.170 0.004 0.000 0.246 230 I C 2.489 178.684 176.117 0.131 0.000 1.106 230 I CA 1.140 62.517 61.300 0.127 0.000 1.411 230 I CB -0.438 37.632 38.000 0.117 0.000 1.082 230 I HN 0.246 nan 8.210 nan 0.000 0.420 231 H N 0.738 119.798 119.070 -0.017 0.000 2.289 231 H HA -0.296 4.263 4.556 0.004 0.000 0.294 231 H C 2.090 177.352 175.328 -0.110 0.000 1.095 231 H CA 2.375 58.358 56.048 -0.107 0.000 1.256 231 H CB -0.264 29.318 29.762 -0.299 0.000 1.359 231 H HN 0.253 nan 8.280 nan 0.000 0.487 232 Y N 0.488 120.900 120.300 0.187 0.000 2.242 232 Y HA -0.094 4.458 4.550 0.004 0.000 0.291 232 Y C 2.762 178.734 175.900 0.120 0.000 1.137 232 Y CA 1.502 59.675 58.100 0.122 0.000 1.181 232 Y CB -0.339 38.196 38.460 0.125 0.000 0.989 232 Y HN 0.234 nan 8.280 nan 0.000 0.527 233 K N 0.494 121.026 120.400 0.221 0.000 2.063 233 K HA -0.153 4.169 4.320 0.004 0.000 0.208 233 K C 1.461 178.132 176.600 0.117 0.000 1.048 233 K CA 1.488 57.866 56.287 0.153 0.000 0.928 233 K CB -0.356 32.218 32.500 0.125 0.000 0.713 233 K HN 0.311 nan 8.250 nan 0.000 0.442 234 L N 0.486 121.769 121.223 0.100 0.000 2.591 234 L HA 0.031 4.373 4.340 0.004 0.000 0.228 234 L C 1.743 178.632 176.870 0.032 0.000 1.133 234 L CA -0.340 54.544 54.840 0.074 0.000 0.880 234 L CB -0.227 41.915 42.059 0.138 0.000 1.033 234 L HN 0.160 nan 8.230 nan 0.000 0.450 235 F N 2.693 122.567 119.950 -0.127 0.000 2.065 235 F HA -0.127 4.402 4.527 0.003 0.000 0.298 235 F C -0.461 175.290 175.800 -0.082 0.000 1.112 235 F CA 1.573 59.472 58.000 -0.168 0.000 1.212 235 F CB -1.358 37.547 39.000 -0.158 0.000 0.975 235 F HN 0.073 nan 8.300 nan 0.000 0.476 236 P HA -0.188 nan 4.420 nan 0.000 0.215 236 P C 2.004 179.123 177.300 -0.302 0.000 1.153 236 P CA 1.322 64.240 63.100 -0.303 0.000 0.853 236 P CB -0.200 31.432 31.700 -0.114 0.000 0.788 237 L N -1.362 119.745 121.223 -0.194 0.000 2.042 237 L HA -0.146 4.197 4.340 0.004 0.000 0.210 237 L C 2.318 179.047 176.870 -0.235 0.000 1.076 237 L CA 1.950 56.685 54.840 -0.174 0.000 0.749 237 L CB -1.192 40.810 42.059 -0.095 0.000 0.893 237 L HN -0.097 nan 8.230 nan 0.000 0.432 238 M N -1.194 118.263 119.600 -0.239 0.000 2.117 238 M HA -0.190 4.293 4.480 0.004 0.000 0.262 238 M C 2.128 178.197 176.300 -0.386 0.000 1.065 238 M CA 1.492 56.672 55.300 -0.199 0.000 1.114 238 M CB -0.279 32.289 32.600 -0.054 0.000 1.361 238 M HN 0.103 nan 8.290 nan 0.000 0.408 239 K N 0.216 120.215 120.400 -0.668 0.000 2.057 239 K HA -0.026 4.297 4.320 0.004 0.000 0.206 239 K C 2.015 177.945 176.600 -1.117 0.000 1.050 239 K CA 1.583 57.188 56.287 -1.138 0.000 0.935 239 K CB -0.688 31.307 32.500 -0.842 0.000 0.715 239 K HN 0.315 nan 8.250 nan 0.000 0.439 240 A N 1.195 123.645 122.820 -0.617 0.000 2.019 240 A HA -0.129 4.194 4.320 0.004 0.000 0.219 240 A C 2.034 179.394 177.584 -0.373 0.000 1.164 240 A CA 1.258 53.033 52.037 -0.436 0.000 0.644 240 A CB -0.347 18.486 19.000 -0.278 0.000 0.805 240 A HN 0.136 nan 8.150 nan 0.000 0.449 241 M N -0.706 118.686 119.600 -0.347 0.000 2.460 241 M HA 0.006 4.488 4.480 0.004 0.000 0.263 241 M C 1.059 177.321 176.300 -0.062 0.000 1.071 241 M CA 0.798 55.999 55.300 -0.166 0.000 1.096 241 M CB -1.115 31.431 32.600 -0.091 0.000 1.408 241 M HN 0.683 nan 8.290 nan 0.000 0.463 242 F N -3.019 116.867 119.950 -0.107 0.000 2.735 242 F HA 0.404 4.933 4.527 0.003 0.000 0.304 242 F C 1.314 177.040 175.800 -0.123 0.000 1.119 242 F CA -0.617 57.329 58.000 -0.090 0.000 1.280 242 F CB -1.133 37.831 39.000 -0.059 0.000 0.994 242 F HN -0.098 nan 8.300 nan 0.000 0.520 243 I N 0.539 120.947 120.570 -0.270 0.000 2.394 243 I HA -0.044 4.128 4.170 0.004 0.000 0.251 243 I C 0.524 176.452 176.117 -0.314 0.000 1.136 243 I CA 1.300 62.384 61.300 -0.361 0.000 1.425 243 I CB 0.222 37.939 38.000 -0.472 0.000 1.079 243 I HN 0.266 nan 8.210 nan 0.000 0.425 244 E N -0.422 119.686 120.200 -0.152 0.000 2.339 244 E HA 0.253 4.606 4.350 0.004 0.000 0.262 244 E C -0.497 176.115 176.600 0.020 0.000 0.934 244 E CA -0.799 55.585 56.400 -0.027 0.000 0.802 244 E CB 1.293 31.009 29.700 0.027 0.000 1.275 244 E HN -0.088 nan 8.360 nan 0.000 0.427 245 T N 2.060 116.635 114.554 0.035 0.000 2.822 245 T HA -0.063 4.290 4.350 0.004 0.000 0.288 245 T C 0.240 174.958 174.700 0.030 0.000 0.991 245 T CA 0.289 62.411 62.100 0.038 0.000 1.176 245 T CB -0.297 68.585 68.868 0.023 0.000 0.951 245 T HN 0.377 nan 8.240 nan 0.000 0.526 246 N N 4.715 123.440 118.700 0.041 0.000 2.292 246 N HA -0.003 4.739 4.740 0.004 0.000 0.258 246 N C -1.510 174.008 175.510 0.014 0.000 1.261 246 N CA -1.243 51.823 53.050 0.026 0.000 0.845 246 N CB 0.629 39.139 38.487 0.039 0.000 1.064 246 N HN 0.273 nan 8.380 nan 0.000 0.471 247 P HA 0.152 nan 4.420 nan 0.000 0.259 247 P C 0.812 178.106 177.300 -0.010 0.000 1.530 247 P CA 0.059 63.154 63.100 -0.010 0.000 1.022 247 P CB 0.028 31.714 31.700 -0.024 0.000 1.514 248 I N 1.342 121.912 120.570 -0.000 0.000 2.099 248 I HA -0.175 3.998 4.170 0.004 0.000 0.239 248 I C -0.525 175.583 176.117 -0.015 0.000 1.066 248 I CA 1.852 63.152 61.300 0.000 0.000 1.324 248 I CB -2.008 35.999 38.000 0.012 0.000 1.037 248 I HN 0.057 nan 8.210 nan 0.000 0.401 249 P HA -0.177 nan 4.420 nan 0.000 0.215 249 P C 2.016 179.285 177.300 -0.052 0.000 1.153 249 P CA 1.237 64.307 63.100 -0.050 0.000 0.853 249 P CB -0.023 31.630 31.700 -0.078 0.000 0.788 250 V N -0.124 119.760 119.914 -0.050 0.000 2.427 250 V HA -0.234 3.888 4.120 0.004 0.000 0.248 250 V C 2.158 178.221 176.094 -0.053 0.000 1.051 250 V CA 1.912 64.179 62.300 -0.056 0.000 1.048 250 V CB -0.777 31.012 31.823 -0.057 0.000 0.666 250 V HN 0.038 nan 8.190 nan 0.000 0.456 251 K N -0.743 119.628 120.400 -0.047 0.000 2.057 251 K HA -0.119 4.203 4.320 0.004 0.000 0.206 251 K C 2.099 178.676 176.600 -0.038 0.000 1.050 251 K CA 1.824 58.082 56.287 -0.048 0.000 0.935 251 K CB -0.438 32.039 32.500 -0.039 0.000 0.715 251 K HN 0.527 nan 8.250 nan 0.000 0.439 252 T N 1.262 115.798 114.554 -0.030 0.000 2.665 252 T HA -0.207 4.145 4.350 0.004 0.000 0.268 252 T C 1.973 176.651 174.700 -0.037 0.000 1.035 252 T CA 1.591 63.675 62.100 -0.027 0.000 1.151 252 T CB -0.297 68.559 68.868 -0.021 0.000 0.862 252 T HN 0.324 nan 8.240 nan 0.000 0.438 253 A N 1.087 123.880 122.820 -0.045 0.000 1.902 253 A HA 0.014 4.336 4.320 0.004 0.000 0.217 253 A C 2.349 179.901 177.584 -0.053 0.000 1.181 253 A CA 1.226 53.233 52.037 -0.050 0.000 0.623 253 A CB -0.876 18.090 19.000 -0.057 0.000 0.818 253 A HN 0.474 nan 8.150 nan 0.000 0.443 254 L N -0.541 120.648 121.223 -0.057 0.000 2.046 254 L HA -0.245 4.098 4.340 0.004 0.000 0.208 254 L C 2.366 179.195 176.870 -0.068 0.000 1.077 254 L CA 1.797 56.595 54.840 -0.070 0.000 0.747 254 L CB -0.717 41.298 42.059 -0.074 0.000 0.896 254 L HN 0.505 nan 8.230 nan 0.000 0.432 255 N N -0.235 118.432 118.700 -0.054 0.000 2.069 255 N HA -0.219 4.524 4.740 0.004 0.000 0.191 255 N C 1.898 177.382 175.510 -0.043 0.000 1.031 255 N CA 1.428 54.451 53.050 -0.044 0.000 0.852 255 N CB -0.184 38.284 38.487 -0.031 0.000 1.018 255 N HN 0.258 nan 8.380 nan 0.000 0.423 256 M N -0.048 119.527 119.600 -0.041 0.000 2.213 256 M HA -0.107 4.375 4.480 0.004 0.000 0.263 256 M C 1.610 177.883 176.300 -0.045 0.000 1.062 256 M CA 1.367 56.645 55.300 -0.038 0.000 1.105 256 M CB -0.167 32.413 32.600 -0.034 0.000 1.385 256 M HN 0.212 nan 8.290 nan 0.000 0.417 257 M N -0.684 118.882 119.600 -0.057 0.000 2.618 257 M HA 0.134 4.617 4.480 0.004 0.000 0.240 257 M C 1.091 177.343 176.300 -0.081 0.000 1.123 257 M CA 0.518 55.777 55.300 -0.070 0.000 1.060 257 M CB -0.019 32.529 32.600 -0.087 0.000 1.535 257 M HN 0.525 nan 8.290 nan 0.000 0.507 258 G N 2.025 110.782 108.800 -0.071 0.000 2.198 258 G HA2 -0.253 3.709 3.960 0.004 0.000 0.260 258 G HA3 -0.253 3.709 3.960 0.004 0.000 0.260 258 G C -0.048 174.796 174.900 -0.093 0.000 1.025 258 G CA 0.029 45.087 45.100 -0.071 0.000 0.769 258 G HN 0.447 nan 8.290 nan 0.000 0.507 259 R N -0.197 120.235 120.500 -0.113 0.000 2.573 259 R HA 0.463 4.806 4.340 0.004 0.000 0.272 259 R C -2.517 173.722 176.300 -0.103 0.000 1.009 259 R CA -1.971 54.045 56.100 -0.140 0.000 1.059 259 R CB 0.739 30.920 30.300 -0.199 0.000 1.112 259 R HN 0.033 nan 8.270 nan 0.000 0.517 260 P HA 0.019 nan 4.420 nan 0.000 0.267 260 P C -0.667 176.577 177.300 -0.093 0.000 1.205 260 P CA 0.513 63.565 63.100 -0.080 0.000 0.765 260 P CB 1.104 32.759 31.700 -0.074 0.000 0.828 261 A N 2.483 125.251 122.820 -0.087 0.000 1.547 261 A HA 0.518 4.841 4.320 0.004 0.000 0.206 261 A C 1.096 178.634 177.584 -0.076 0.000 1.773 261 A CA 0.960 52.933 52.037 -0.107 0.000 1.530 261 A CB -0.686 18.262 19.000 -0.086 0.000 1.435 261 A HN 0.751 nan 8.150 nan 0.000 0.420 262 G N 0.967 109.751 108.800 -0.026 0.000 2.547 262 G HA2 -0.154 3.808 3.960 0.004 0.000 0.271 262 G HA3 -0.154 3.808 3.960 0.004 0.000 0.271 262 G C -0.008 174.928 174.900 0.060 0.000 1.209 262 G CA 0.419 45.534 45.100 0.025 0.000 0.959 262 G HN 1.505 nan 8.290 nan 0.000 0.563 263 E N 0.786 121.063 120.200 0.128 0.000 2.373 263 E HA 0.504 4.857 4.350 0.004 0.000 0.263 263 E C -0.024 176.711 176.600 0.225 0.000 1.073 263 E CA -0.503 55.976 56.400 0.131 0.000 0.894 263 E CB 1.192 30.945 29.700 0.088 0.000 1.008 263 E HN 0.562 nan 8.360 nan 0.000 0.420 264 L N 1.785 123.088 121.223 0.134 0.000 2.357 264 L HA 0.376 4.719 4.340 0.004 0.000 0.273 264 L C 0.852 177.774 176.870 0.086 0.000 1.080 264 L CA -0.642 54.287 54.840 0.149 0.000 0.803 264 L CB 0.862 42.966 42.059 0.075 0.000 1.174 264 L HN 0.337 nan 8.230 nan 0.000 0.443 265 R N 2.013 122.563 120.500 0.083 0.000 2.297 265 R HA 0.357 4.700 4.340 0.004 0.000 0.308 265 R C -0.810 175.478 176.300 -0.019 0.000 1.029 265 R CA -1.126 54.947 56.100 -0.044 0.000 0.929 265 R CB 0.843 31.062 30.300 -0.135 0.000 1.046 265 R HN 0.275 nan 8.270 nan 0.000 0.461 266 L N 5.231 126.432 121.223 -0.037 0.000 2.593 266 L HA -0.053 4.290 4.340 0.004 0.000 0.287 266 L C -1.004 175.849 176.870 -0.028 0.000 1.243 266 L CA -0.620 54.202 54.840 -0.029 0.000 0.890 266 L CB 0.089 42.126 42.059 -0.036 0.000 1.134 266 L HN 0.630 nan 8.230 nan 0.000 0.502 267 P HA 0.050 nan 4.420 nan 0.000 0.253 267 P C 0.160 177.452 177.300 -0.012 0.000 1.260 267 P CA 0.199 63.286 63.100 -0.022 0.000 0.800 267 P CB 0.260 31.943 31.700 -0.029 0.000 1.162 268 L N 0.694 121.915 121.223 -0.004 0.000 2.436 268 L HA 0.331 4.673 4.340 0.004 0.000 0.265 268 L C 0.993 177.868 176.870 0.009 0.000 1.168 268 L CA -0.332 54.512 54.840 0.007 0.000 0.815 268 L CB 0.645 42.715 42.059 0.019 0.000 1.109 268 L HN 0.173 nan 8.230 nan 0.000 0.462 269 C N -0.512 118.795 119.300 0.012 0.000 3.295 269 C HA 0.359 4.822 4.460 0.004 0.000 0.341 269 C C -0.250 174.749 174.990 0.015 0.000 1.418 269 C CA -1.122 57.902 59.018 0.011 0.000 1.240 269 C CB 1.478 29.220 27.740 0.003 0.000 1.562 269 C HN 0.854 nan 8.230 nan 0.000 0.457 270 E N 0.663 120.870 120.200 0.012 0.000 2.481 270 E HA 0.026 4.378 4.350 0.004 0.000 0.263 270 E C 0.073 176.685 176.600 0.020 0.000 0.992 270 E CA 0.490 56.898 56.400 0.013 0.000 0.938 270 E CB 0.463 30.167 29.700 0.006 0.000 0.933 270 E HN 0.635 nan 8.360 nan 0.000 0.453 271 M N 2.011 121.628 119.600 0.028 0.000 2.250 271 M HA -0.043 4.439 4.480 0.004 0.000 0.325 271 M C 0.577 176.897 176.300 0.034 0.000 1.084 271 M CA 0.215 55.548 55.300 0.055 0.000 1.161 271 M CB 0.562 33.199 32.600 0.062 0.000 1.481 271 M HN 0.540 nan 8.290 nan 0.000 0.449 272 S N 2.458 118.173 115.700 0.025 0.000 2.569 272 S HA 0.011 4.484 4.470 0.004 0.000 0.274 272 S C 0.824 175.402 174.600 -0.036 0.000 1.353 272 S CA -0.472 57.694 58.200 -0.057 0.000 1.023 272 S CB 0.670 63.751 63.200 -0.199 0.000 0.876 272 S HN 0.743 nan 8.310 nan 0.000 0.540 273 E N 1.667 121.836 120.200 -0.051 0.000 2.077 273 E HA -0.136 4.217 4.350 0.004 0.000 0.193 273 E C 1.954 178.535 176.600 -0.032 0.000 0.989 273 E CA 1.533 57.913 56.400 -0.032 0.000 0.800 273 E CB -0.553 29.127 29.700 -0.033 0.000 0.746 273 E HN 0.811 nan 8.360 nan 0.000 0.452 274 E N 0.144 120.297 120.200 -0.078 0.000 2.070 274 E HA -0.185 4.168 4.350 0.004 0.000 0.197 274 E C 2.042 178.655 176.600 0.023 0.000 1.004 274 E CA 1.431 57.791 56.400 -0.066 0.000 0.805 274 E CB -0.504 29.108 29.700 -0.148 0.000 0.744 274 E HN 0.550 nan 8.360 nan 0.000 0.451 275 H N -0.149 118.905 119.070 -0.027 0.000 2.357 275 H HA 0.021 4.579 4.556 0.004 0.000 0.301 275 H C 1.970 177.273 175.328 -0.042 0.000 1.082 275 H CA 0.909 56.935 56.048 -0.036 0.000 1.342 275 H CB 0.151 29.893 29.762 -0.033 0.000 1.389 275 H HN 0.004 nan 8.280 nan 0.000 0.511 276 K N 0.922 121.376 120.400 0.090 0.000 2.044 276 K HA -0.189 4.133 4.320 0.004 0.000 0.210 276 K C 2.225 178.832 176.600 0.010 0.000 1.049 276 K CA 1.135 57.440 56.287 0.030 0.000 0.927 276 K CB -0.031 32.477 32.500 0.013 0.000 0.713 276 K HN 0.139 nan 8.250 nan 0.000 0.443 277 K N 1.072 121.479 120.400 0.011 0.000 2.063 277 K HA -0.149 4.174 4.320 0.004 0.000 0.208 277 K C 2.101 178.699 176.600 -0.003 0.000 1.048 277 K CA 1.321 57.608 56.287 0.001 0.000 0.928 277 K CB -0.183 32.317 32.500 0.000 0.000 0.713 277 K HN 0.140 nan 8.250 nan 0.000 0.442 278 I N 1.017 121.591 120.570 0.006 0.000 2.127 278 I HA -0.330 3.842 4.170 0.004 0.000 0.241 278 I C 2.480 178.571 176.117 -0.043 0.000 1.075 278 I CA 0.912 62.203 61.300 -0.014 0.000 1.334 278 I CB -0.328 37.667 38.000 -0.007 0.000 1.040 278 I HN 0.180 nan 8.210 nan 0.000 0.405 279 L N 1.009 122.204 121.223 -0.046 0.000 2.046 279 L HA -0.219 4.124 4.340 0.004 0.000 0.208 279 L C 2.471 179.312 176.870 -0.048 0.000 1.077 279 L CA 1.883 56.684 54.840 -0.065 0.000 0.747 279 L CB -0.710 41.312 42.059 -0.062 0.000 0.896 279 L HN 0.264 nan 8.230 nan 0.000 0.432 280 E N -0.570 119.611 120.200 -0.032 0.000 2.070 280 E HA -0.281 4.072 4.350 0.004 0.000 0.197 280 E C 1.782 178.367 176.600 -0.025 0.000 1.004 280 E CA 1.686 58.071 56.400 -0.025 0.000 0.805 280 E CB -0.101 29.588 29.700 -0.017 0.000 0.744 280 E HN 0.605 nan 8.360 nan 0.000 0.451 281 N N 0.204 118.890 118.700 -0.024 0.000 2.142 281 N HA -0.125 4.618 4.740 0.004 0.000 0.186 281 N C 1.981 177.476 175.510 -0.026 0.000 1.023 281 N CA 1.155 54.192 53.050 -0.021 0.000 0.852 281 N CB -0.328 38.149 38.487 -0.017 0.000 0.998 281 N HN 0.081 nan 8.380 nan 0.000 0.424 282 V N 1.986 121.876 119.914 -0.040 0.000 2.332 282 V HA -0.174 3.949 4.120 0.004 0.000 0.248 282 V C 2.398 178.471 176.094 -0.036 0.000 1.055 282 V CA 1.211 63.482 62.300 -0.047 0.000 1.038 282 V CB -0.462 31.312 31.823 -0.083 0.000 0.651 282 V HN 0.237 nan 8.190 nan 0.000 0.450 283 L N -0.785 120.416 121.223 -0.036 0.000 2.056 283 L HA -0.166 4.176 4.340 0.004 0.000 0.207 283 L C 2.592 179.452 176.870 -0.017 0.000 1.078 283 L CA 1.579 56.402 54.840 -0.028 0.000 0.749 283 L CB -0.579 41.461 42.059 -0.032 0.000 0.901 283 L HN 0.280 nan 8.230 nan 0.000 0.433 284 K N 0.004 120.394 120.400 -0.016 0.000 2.026 284 K HA -0.185 4.138 4.320 0.004 0.000 0.208 284 K C 1.672 178.270 176.600 -0.004 0.000 1.048 284 K CA 1.599 57.880 56.287 -0.010 0.000 0.929 284 K CB -0.218 32.276 32.500 -0.010 0.000 0.713 284 K HN 0.248 nan 8.250 nan 0.000 0.439 285 D N 0.799 121.197 120.400 -0.004 0.000 2.221 285 D HA -0.132 4.511 4.640 0.004 0.000 0.204 285 D C 1.531 177.838 176.300 0.011 0.000 0.982 285 D CA 1.038 55.041 54.000 0.004 0.000 0.857 285 D CB 0.032 40.834 40.800 0.004 0.000 0.934 285 D HN 0.194 nan 8.370 nan 0.000 0.475 286 L N -0.878 120.349 121.223 0.008 0.000 2.607 286 L HA 0.223 4.566 4.340 0.004 0.000 0.228 286 L C 1.296 178.176 176.870 0.017 0.000 1.123 286 L CA 0.148 54.998 54.840 0.017 0.000 0.890 286 L CB 0.157 42.226 42.059 0.016 0.000 1.103 286 L HN 0.043 nan 8.230 nan 0.000 0.468 287 G N 0.648 109.453 108.800 0.010 0.000 2.176 287 G HA2 -0.293 3.670 3.960 0.004 0.000 0.252 287 G HA3 -0.293 3.670 3.960 0.004 0.000 0.252 287 G C 0.627 175.531 174.900 0.006 0.000 1.024 287 G CA 0.326 45.431 45.100 0.008 0.000 0.755 287 G HN 0.356 nan 8.290 nan 0.000 0.507 288 L N -1.171 120.053 121.223 0.001 0.000 2.529 288 L HA 0.561 4.903 4.340 0.004 0.000 0.223 288 L C 1.325 178.185 176.870 -0.017 0.000 1.113 288 L CA 0.559 55.397 54.840 -0.004 0.000 0.861 288 L CB 0.026 42.083 42.059 -0.004 0.000 1.012 288 L HN 0.497 nan 8.230 nan 0.000 0.461 289 I N 0.000 120.561 120.570 -0.015 0.000 2.984 289 I HA 0.000 4.173 4.170 0.004 0.000 0.288 289 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 289 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494