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 3md7_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPRNCLRFTL LGCGSSPGVP RINGDWGKCD PKNPKNRRRR ASLLVERYDA DATA SEQUENCE EGNNTVVVID TGPDFRMQMI DSGVHMLDAA VYTHPHADHI HGIDDLRTYV DATA SEQUENCE VDNGRLMDVY ANRLTRNRLY DTFGYCFETP VGSSYPPILS MHDIAPETPF DATA SEQUENCE SIEGAGGAIR FEPFSQVHGD IESLGFRIGS VVYCTDVSAF PEQSLQYIKD DATA SEQUENCE ADVLIIGALQ YRPHPSHFSL GEALEWIEKL SPKRAILTHM HVPLDYETVM DATA SEQUENCE RETPHHVEPG YDGLRFEVAV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.464 174.600 -0.227 0.000 1.055 3 S CA 0.000 58.116 58.200 -0.141 0.000 1.107 3 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 4 P HA 0.613 nan 4.420 nan 0.000 0.271 4 P C -0.883 176.177 177.300 -0.400 0.000 1.218 4 P CA -0.483 62.275 63.100 -0.570 0.000 0.780 4 P CB 0.379 31.377 31.700 -1.171 0.000 0.901 5 R N 1.565 121.950 120.500 -0.191 0.000 2.651 5 R HA 0.286 4.647 4.340 0.035 0.000 0.278 5 R C -0.457 175.843 176.300 -0.001 0.000 1.010 5 R CA -0.975 55.102 56.100 -0.039 0.000 0.896 5 R CB 0.749 31.032 30.300 -0.028 0.000 1.211 5 R HN 0.569 nan 8.270 nan 0.000 0.456 6 N N -0.091 118.637 118.700 0.045 0.000 2.696 6 N HA -0.225 4.536 4.740 0.035 0.000 0.256 6 N C -0.498 175.031 175.510 0.032 0.000 1.031 6 N CA 1.158 54.228 53.050 0.034 0.000 0.730 6 N CB -1.031 37.466 38.487 0.017 0.000 0.894 6 N HN 0.798 nan 8.380 nan 0.000 0.544 7 C N -2.549 116.783 119.300 0.053 0.000 3.312 7 C HA 0.674 5.155 4.460 0.035 0.000 0.332 7 C C -0.452 174.563 174.990 0.042 0.000 1.340 7 C CA -1.515 57.529 59.018 0.043 0.000 1.265 7 C CB 0.876 28.628 27.740 0.020 0.000 1.563 7 C HN 0.210 nan 8.230 nan 0.000 0.471 8 L N 1.709 122.937 121.223 0.009 0.000 2.357 8 L HA 0.701 5.062 4.340 0.035 0.000 0.273 8 L C 0.324 177.107 176.870 -0.144 0.000 1.080 8 L CA -0.284 54.484 54.840 -0.119 0.000 0.803 8 L CB 1.002 42.984 42.059 -0.129 0.000 1.174 8 L HN 0.830 nan 8.230 nan 0.000 0.443 9 R N 1.960 122.269 120.500 -0.319 0.000 2.513 9 R HA 0.550 4.912 4.340 0.035 0.000 0.301 9 R C -1.748 174.180 176.300 -0.620 0.000 0.968 9 R CA -0.484 55.437 56.100 -0.297 0.000 0.872 9 R CB 1.257 31.508 30.300 -0.082 0.000 1.177 9 R HN 0.343 nan 8.270 nan 0.000 0.444 10 F N 1.568 121.200 119.950 -0.531 0.000 2.469 10 F HA 0.424 4.972 4.527 0.035 0.000 0.332 10 F C 0.022 175.547 175.800 -0.458 0.000 1.103 10 F CA -0.499 57.157 58.000 -0.574 0.000 0.979 10 F CB 2.660 41.105 39.000 -0.925 0.000 1.137 10 F HN 0.294 nan 8.300 nan 0.000 0.463 11 T N 4.271 118.760 114.554 -0.108 0.000 2.840 11 T HA 0.307 4.678 4.350 0.035 0.000 0.287 11 T C -0.825 173.868 174.700 -0.012 0.000 0.991 11 T CA -0.484 61.583 62.100 -0.057 0.000 0.964 11 T CB 1.322 70.162 68.868 -0.047 0.000 0.954 11 T HN 0.333 nan 8.240 nan 0.000 0.438 12 L N 5.034 126.264 121.223 0.013 0.000 2.462 12 L HA 0.312 4.674 4.340 0.035 0.000 0.283 12 L C 1.057 177.947 176.870 0.034 0.000 1.166 12 L CA 0.097 54.961 54.840 0.041 0.000 0.964 12 L CB -0.568 41.519 42.059 0.047 0.000 1.294 12 L HN 0.735 nan 8.230 nan 0.000 0.449 13 L N 3.453 124.701 121.223 0.041 0.000 2.093 13 L HA 0.119 4.480 4.340 0.035 0.000 0.208 13 L C 1.138 178.046 176.870 0.064 0.000 1.085 13 L CA 0.853 55.725 54.840 0.052 0.000 0.755 13 L CB -0.471 41.627 42.059 0.065 0.000 0.904 13 L HN 0.749 nan 8.230 nan 0.000 0.435 14 G N -2.106 106.738 108.800 0.074 0.000 2.746 14 G HA2 0.404 4.386 3.960 0.035 0.000 0.297 14 G HA3 0.404 4.386 3.960 0.035 0.000 0.297 14 G C -0.520 174.434 174.900 0.090 0.000 1.426 14 G CA -0.089 45.051 45.100 0.067 0.000 0.989 14 G HN 0.106 nan 8.290 nan 0.000 0.520 15 C N 0.565 119.910 119.300 0.075 0.000 3.512 15 C HA 0.679 5.160 4.460 0.035 0.000 0.276 15 C C 1.088 176.100 174.990 0.038 0.000 1.592 15 C CA 0.049 59.123 59.018 0.094 0.000 1.803 15 C CB -0.213 27.603 27.740 0.126 0.000 2.996 15 C HN 0.941 nan 8.230 nan 0.000 0.590 16 G N 1.687 110.464 108.800 -0.037 0.000 2.502 16 G HA2 0.524 4.506 3.960 0.035 0.000 0.305 16 G HA3 0.524 4.506 3.960 0.035 0.000 0.305 16 G C 0.116 174.804 174.900 -0.353 0.000 1.190 16 G CA 0.457 45.492 45.100 -0.108 0.000 0.933 16 G HN 0.775 nan 8.290 nan 0.000 0.503 17 S N -0.859 114.638 115.700 -0.339 0.000 2.626 17 S HA 0.165 4.656 4.470 0.035 0.000 0.257 17 S C 2.005 176.389 174.600 -0.361 0.000 1.288 17 S CA 0.464 58.339 58.200 -0.542 0.000 0.980 17 S CB 1.022 64.067 63.200 -0.259 0.000 0.975 17 S HN 1.316 nan 8.310 nan 0.000 0.577 18 S N 0.877 116.438 115.700 -0.232 0.000 2.387 18 S HA -0.053 4.438 4.470 0.035 0.000 0.230 18 S C -0.584 173.975 174.600 -0.068 0.000 1.035 18 S CA 1.182 59.333 58.200 -0.083 0.000 1.014 18 S CB -1.825 61.398 63.200 0.037 0.000 0.836 18 S HN 0.788 nan 8.310 nan 0.000 0.466 19 P HA 0.301 nan 4.420 nan 0.000 0.255 19 P C 1.013 178.290 177.300 -0.039 0.000 1.248 19 P CA 0.754 63.842 63.100 -0.020 0.000 0.807 19 P CB -0.492 31.224 31.700 0.026 0.000 1.150 20 G N -0.339 108.425 108.800 -0.060 0.000 2.829 20 G HA2 -0.119 3.862 3.960 0.035 0.000 0.628 20 G HA3 -0.119 3.862 3.960 0.035 0.000 0.628 20 G C -0.999 173.850 174.900 -0.085 0.000 1.412 20 G CA -0.451 44.603 45.100 -0.077 0.000 0.864 20 G HN 0.128 nan 8.290 nan 0.000 0.544 21 V N 2.787 122.622 119.914 -0.132 0.000 2.483 21 V HA 0.614 4.755 4.120 0.035 0.000 0.297 21 V C -1.514 174.287 176.094 -0.489 0.000 1.027 21 V CA -0.791 61.370 62.300 -0.232 0.000 0.855 21 V CB 2.044 33.818 31.823 -0.082 0.000 0.995 21 V HN 0.863 nan 8.190 nan 0.000 0.424 22 P HA 0.265 nan 4.420 nan 0.000 0.273 22 P C -0.260 176.806 177.300 -0.390 0.000 1.250 22 P CA -0.477 62.131 63.100 -0.821 0.000 0.793 22 P CB 0.934 31.800 31.700 -1.390 0.000 1.011 23 R N 0.207 120.556 120.500 -0.251 0.000 2.863 23 R HA 0.143 4.504 4.340 0.035 0.000 0.273 23 R C 1.676 177.899 176.300 -0.128 0.000 1.057 23 R CA -0.410 55.614 56.100 -0.125 0.000 1.191 23 R CB -0.259 30.010 30.300 -0.052 0.000 1.104 23 R HN 0.476 nan 8.270 nan 0.000 0.519 24 I N 1.686 122.214 120.570 -0.071 0.000 2.423 24 I HA -0.291 3.900 4.170 0.035 0.000 0.254 24 I C 1.383 177.475 176.117 -0.042 0.000 1.151 24 I CA 1.531 62.799 61.300 -0.053 0.000 1.421 24 I CB -0.139 37.848 38.000 -0.023 0.000 1.079 24 I HN 0.630 nan 8.210 nan 0.000 0.431 25 N N 0.984 119.664 118.700 -0.035 0.000 2.449 25 N HA 0.046 4.808 4.740 0.035 0.000 0.191 25 N C 1.239 176.740 175.510 -0.016 0.000 1.161 25 N CA 0.860 53.902 53.050 -0.015 0.000 0.863 25 N CB -0.042 38.446 38.487 0.001 0.000 0.980 25 N HN 0.391 nan 8.380 nan 0.000 0.458 26 G N -0.140 108.624 108.800 -0.061 0.000 2.159 26 G HA2 -0.295 3.686 3.960 0.035 0.000 0.256 26 G HA3 -0.295 3.686 3.960 0.035 0.000 0.256 26 G C -0.518 174.354 174.900 -0.046 0.000 0.977 26 G CA 0.172 45.240 45.100 -0.054 0.000 0.652 26 G HN 0.638 nan 8.290 nan 0.000 0.531 27 D N -0.433 119.924 120.400 -0.073 0.000 2.339 27 D HA 0.369 5.030 4.640 0.035 0.000 0.256 27 D C 0.937 177.186 176.300 -0.084 0.000 1.214 27 D CA -0.571 53.423 54.000 -0.009 0.000 0.877 27 D CB 0.089 40.885 40.800 -0.006 0.000 1.111 27 D HN 0.304 nan 8.370 nan 0.000 0.478 28 W N 3.629 124.925 121.300 -0.005 0.000 3.139 28 W HA 0.248 4.920 4.660 0.019 0.000 0.260 28 W C 1.873 178.376 176.519 -0.027 0.000 1.312 28 W CA 0.369 57.709 57.345 -0.010 0.000 1.606 28 W CB -0.115 29.346 29.460 0.002 0.000 1.118 28 W HN 0.749 nan 8.180 nan 0.000 0.675 29 G N 1.407 110.292 108.800 0.141 0.000 2.591 29 G HA2 -0.382 3.599 3.960 0.035 0.000 0.298 29 G HA3 -0.382 3.599 3.960 0.035 0.000 0.298 29 G C 1.131 176.095 174.900 0.107 0.000 1.195 29 G CA 0.957 46.098 45.100 0.069 0.000 0.989 29 G HN 0.128 nan 8.290 nan 0.000 0.551 30 K N 0.224 120.682 120.400 0.096 0.000 2.387 30 K HA 0.273 4.614 4.320 0.035 0.000 0.198 30 K C 0.681 177.350 176.600 0.115 0.000 1.022 30 K CA 0.183 56.531 56.287 0.102 0.000 1.128 30 K CB -0.038 32.531 32.500 0.115 0.000 0.853 30 K HN 0.452 nan 8.250 nan 0.000 0.523 31 C N 2.464 121.859 119.300 0.159 0.000 2.593 31 C HA 0.106 4.587 4.460 0.035 0.000 0.409 31 C C 0.851 175.885 174.990 0.074 0.000 1.304 31 C CA -1.042 58.081 59.018 0.175 0.000 2.007 31 C CB 0.066 27.997 27.740 0.319 0.000 2.614 31 C HN 0.378 nan 8.230 nan 0.000 0.585 32 D N 4.038 124.440 120.400 0.004 0.000 2.363 32 D HA 0.109 4.770 4.640 0.035 0.000 0.263 32 D C -1.407 174.687 176.300 -0.342 0.000 1.258 32 D CA -1.592 52.333 54.000 -0.126 0.000 0.907 32 D CB 0.918 41.681 40.800 -0.063 0.000 1.107 32 D HN 0.290 nan 8.370 nan 0.000 0.495 33 P HA -0.045 nan 4.420 nan 0.000 0.230 33 P C 0.800 177.639 177.300 -0.768 0.000 1.158 33 P CA 1.045 63.294 63.100 -1.419 0.000 0.769 33 P CB 0.060 30.780 31.700 -1.634 0.000 0.807 34 K N -0.696 119.460 120.400 -0.406 0.000 2.418 34 K HA 0.010 4.351 4.320 0.035 0.000 0.195 34 K C 0.985 177.490 176.600 -0.158 0.000 1.035 34 K CA 0.472 56.621 56.287 -0.231 0.000 1.003 34 K CB -0.841 31.565 32.500 -0.157 0.000 0.793 34 K HN 0.097 nan 8.250 nan 0.000 0.494 35 N N 1.029 119.640 118.700 -0.148 0.000 2.420 35 N HA 0.167 4.928 4.740 0.035 0.000 0.249 35 N C -2.302 173.171 175.510 -0.063 0.000 1.033 35 N CA -2.378 50.617 53.050 -0.091 0.000 0.944 35 N CB 1.839 40.294 38.487 -0.054 0.000 1.113 35 N HN -0.110 nan 8.380 nan 0.000 0.502 36 P HA -0.097 nan 4.420 nan 0.000 0.219 36 P C 0.648 177.942 177.300 -0.009 0.000 1.146 36 P CA 1.291 64.387 63.100 -0.007 0.000 0.808 36 P CB 0.373 32.055 31.700 -0.030 0.000 0.779 37 K N -0.899 119.420 120.400 -0.135 0.000 2.362 37 K HA -0.044 4.297 4.320 0.035 0.000 0.200 37 K C 1.288 177.898 176.600 0.017 0.000 1.046 37 K CA 0.665 56.843 56.287 -0.181 0.000 0.952 37 K CB -0.366 31.713 32.500 -0.701 0.000 0.753 37 K HN 0.147 nan 8.250 nan 0.000 0.466 38 N N 0.960 119.728 118.700 0.114 0.000 2.463 38 N HA -0.068 4.693 4.740 0.035 0.000 0.181 38 N C 0.239 175.946 175.510 0.328 0.000 1.078 38 N CA 0.333 53.538 53.050 0.259 0.000 0.902 38 N CB 0.170 38.848 38.487 0.318 0.000 0.970 38 N HN 0.112 nan 8.380 nan 0.000 0.451 39 R N 1.600 122.277 120.500 0.294 0.000 2.248 39 R HA 0.175 4.537 4.340 0.035 0.000 0.328 39 R C -0.589 175.765 176.300 0.089 0.000 1.067 39 R CA -0.066 56.142 56.100 0.179 0.000 0.924 39 R CB 0.326 30.750 30.300 0.206 0.000 1.013 39 R HN -0.037 nan 8.270 nan 0.000 0.454 40 R N 4.285 124.800 120.500 0.024 0.000 2.513 40 R HA 0.324 4.685 4.340 0.035 0.000 0.301 40 R C -0.389 175.904 176.300 -0.013 0.000 0.968 40 R CA -0.910 55.207 56.100 0.028 0.000 0.872 40 R CB 2.341 32.661 30.300 0.033 0.000 1.177 40 R HN 0.503 nan 8.270 nan 0.000 0.444 41 R N 1.373 121.876 120.500 0.005 0.000 2.583 41 R HA 0.272 4.633 4.340 0.035 0.000 0.268 41 R C 0.072 176.354 176.300 -0.031 0.000 1.101 41 R CA -0.753 55.343 56.100 -0.006 0.000 1.180 41 R CB 0.490 30.802 30.300 0.020 0.000 1.128 41 R HN 0.188 nan 8.270 nan 0.000 0.568 42 R N 0.477 120.948 120.500 -0.048 0.000 2.694 42 R HA 0.155 4.517 4.340 0.035 0.000 0.268 42 R C -0.411 175.839 176.300 -0.083 0.000 1.061 42 R CA 0.076 56.110 56.100 -0.109 0.000 1.133 42 R CB 0.438 30.663 30.300 -0.125 0.000 1.020 42 R HN 0.724 nan 8.270 nan 0.000 0.475 43 A N 1.316 124.058 122.820 -0.129 0.000 2.492 43 A HA 0.418 4.760 4.320 0.035 0.000 0.254 43 A C -0.099 177.554 177.584 0.115 0.000 1.091 43 A CA 0.386 52.454 52.037 0.052 0.000 0.768 43 A CB 0.182 19.311 19.000 0.215 0.000 1.028 43 A HN 0.496 nan 8.150 nan 0.000 0.498 44 S N 1.211 117.012 115.700 0.169 0.000 2.552 44 S HA 0.582 5.074 4.470 0.035 0.000 0.272 44 S C -1.855 172.765 174.600 0.033 0.000 1.150 44 S CA -0.512 57.758 58.200 0.116 0.000 0.849 44 S CB 1.029 64.270 63.200 0.069 0.000 1.113 44 S HN 1.376 nan 8.310 nan 0.000 0.458 45 L N 3.386 124.529 121.223 -0.134 0.000 2.410 45 L HA 0.803 5.164 4.340 0.035 0.000 0.270 45 L C -1.537 175.247 176.870 -0.144 0.000 0.983 45 L CA -0.578 54.131 54.840 -0.218 0.000 0.822 45 L CB 1.725 43.410 42.059 -0.624 0.000 1.285 45 L HN 0.725 nan 8.230 nan 0.000 0.409 46 L N 5.405 126.573 121.223 -0.092 0.000 2.309 46 L HA 0.737 5.099 4.340 0.035 0.000 0.282 46 L C -1.070 175.688 176.870 -0.186 0.000 1.036 46 L CA -0.181 54.594 54.840 -0.108 0.000 0.806 46 L CB 1.755 43.767 42.059 -0.077 0.000 1.220 46 L HN 0.420 nan 8.230 nan 0.000 0.429 47 V N 4.625 124.394 119.914 -0.242 0.000 2.483 47 V HA 0.542 4.684 4.120 0.035 0.000 0.297 47 V C -0.517 175.340 176.094 -0.396 0.000 1.027 47 V CA -0.687 61.346 62.300 -0.447 0.000 0.855 47 V CB 1.564 33.202 31.823 -0.309 0.000 0.995 47 V HN 0.790 nan 8.190 nan 0.000 0.424 48 E N 3.244 123.151 120.200 -0.488 0.000 2.288 48 E HA 0.655 5.026 4.350 0.035 0.000 0.268 48 E C -0.857 175.529 176.600 -0.356 0.000 0.885 48 E CA -1.010 55.166 56.400 -0.373 0.000 0.767 48 E CB 3.134 32.669 29.700 -0.275 0.000 1.220 48 E HN 0.539 nan 8.360 nan 0.000 0.427 49 R N 2.347 122.645 120.500 -0.337 0.000 2.480 49 R HA 0.352 4.713 4.340 0.035 0.000 0.306 49 R C -1.613 174.513 176.300 -0.289 0.000 0.958 49 R CA -0.477 55.489 56.100 -0.224 0.000 0.861 49 R CB 0.765 30.956 30.300 -0.183 0.000 1.171 49 R HN 0.505 nan 8.270 nan 0.000 0.445 50 Y N 2.650 122.883 120.300 -0.113 0.000 2.360 50 Y HA 0.175 4.746 4.550 0.035 0.000 0.337 50 Y C 0.446 176.309 175.900 -0.061 0.000 1.039 50 Y CA -0.506 57.544 58.100 -0.082 0.000 1.109 50 Y CB 1.393 39.807 38.460 -0.077 0.000 1.201 50 Y HN 0.728 nan 8.280 nan 0.000 0.458 51 D N 1.009 121.458 120.400 0.081 0.000 2.469 51 D HA 0.283 4.944 4.640 0.035 0.000 0.278 51 D C 1.032 177.367 176.300 0.059 0.000 1.231 51 D CA -0.235 53.791 54.000 0.044 0.000 1.075 51 D CB 0.316 41.121 40.800 0.009 0.000 1.121 51 D HN 0.487 nan 8.370 nan 0.000 0.571 52 A N -0.993 121.846 122.820 0.032 0.000 2.067 52 A HA -0.095 4.247 4.320 0.035 0.000 0.219 52 A C 1.526 179.125 177.584 0.026 0.000 1.158 52 A CA 0.950 53.002 52.037 0.024 0.000 0.661 52 A CB -0.450 18.558 19.000 0.014 0.000 0.801 52 A HN 0.471 nan 8.150 nan 0.000 0.452 53 E N -1.396 118.823 120.200 0.032 0.000 2.481 53 E HA 0.237 4.609 4.350 0.035 0.000 0.198 53 E C 1.098 177.729 176.600 0.051 0.000 1.027 53 E CA 0.561 56.978 56.400 0.030 0.000 0.900 53 E CB 0.083 29.794 29.700 0.020 0.000 0.993 53 E HN 0.722 nan 8.360 nan 0.000 0.482 54 G N 2.009 110.865 108.800 0.093 0.000 2.159 54 G HA2 -0.242 3.739 3.960 0.035 0.000 0.256 54 G HA3 -0.242 3.739 3.960 0.035 0.000 0.256 54 G C 0.179 175.191 174.900 0.186 0.000 0.977 54 G CA -0.087 45.124 45.100 0.185 0.000 0.652 54 G HN 0.181 nan 8.290 nan 0.000 0.531 55 N N 1.479 120.219 118.700 0.067 0.000 2.479 55 N HA 0.342 5.104 4.740 0.035 0.000 0.257 55 N C 0.021 175.435 175.510 -0.161 0.000 1.232 55 N CA 0.624 53.658 53.050 -0.027 0.000 0.920 55 N CB 0.720 39.187 38.487 -0.033 0.000 1.105 55 N HN 0.729 nan 8.380 nan 0.000 0.444 56 N N -0.816 117.712 118.700 -0.287 0.000 2.240 56 N HA 0.313 5.074 4.740 0.035 0.000 0.302 56 N C -1.232 174.075 175.510 -0.337 0.000 1.106 56 N CA -0.557 52.171 53.050 -0.538 0.000 0.778 56 N CB 0.990 38.846 38.487 -1.052 0.000 1.431 56 N HN 0.134 nan 8.380 nan 0.000 0.479 57 T N 0.530 114.886 114.554 -0.329 0.000 2.795 57 T HA 0.532 4.904 4.350 0.035 0.000 0.282 57 T C -0.411 174.128 174.700 -0.268 0.000 0.980 57 T CA -0.452 61.507 62.100 -0.235 0.000 1.012 57 T CB 0.852 69.613 68.868 -0.178 0.000 0.936 57 T HN 0.372 nan 8.240 nan 0.000 0.457 58 V N 3.884 123.668 119.914 -0.218 0.000 2.525 58 V HA 0.571 4.713 4.120 0.035 0.000 0.299 58 V C -0.568 175.420 176.094 -0.176 0.000 1.034 58 V CA -0.761 61.410 62.300 -0.215 0.000 0.863 58 V CB 1.835 33.532 31.823 -0.212 0.000 0.999 58 V HN 0.708 nan 8.190 nan 0.000 0.423 59 V N 5.038 124.858 119.914 -0.156 0.000 2.638 59 V HA 0.531 4.672 4.120 0.035 0.000 0.306 59 V C -0.402 175.609 176.094 -0.137 0.000 1.052 59 V CA -0.763 61.455 62.300 -0.136 0.000 0.885 59 V CB 2.260 34.044 31.823 -0.064 0.000 0.999 59 V HN 0.609 nan 8.190 nan 0.000 0.424 60 V N 6.279 126.096 119.914 -0.162 0.000 2.532 60 V HA 0.573 4.714 4.120 0.035 0.000 0.295 60 V C -0.268 175.662 176.094 -0.273 0.000 1.041 60 V CA -0.438 61.765 62.300 -0.161 0.000 0.926 60 V CB 1.697 33.479 31.823 -0.069 0.000 0.992 60 V HN 0.742 nan 8.190 nan 0.000 0.457 61 I N 6.529 126.953 120.570 -0.244 0.000 2.307 61 I HA 0.448 4.639 4.170 0.035 0.000 0.289 61 I C -0.678 175.333 176.117 -0.177 0.000 1.021 61 I CA -0.349 60.796 61.300 -0.259 0.000 1.224 61 I CB 0.588 38.461 38.000 -0.212 0.000 1.376 61 I HN 0.658 nan 8.210 nan 0.000 0.470 62 D N 3.392 123.602 120.400 -0.316 0.000 10.707 62 D HA -0.129 4.532 4.640 0.035 0.000 0.329 62 D C -0.175 175.957 176.300 -0.280 0.000 3.123 62 D CA 0.693 54.581 54.000 -0.188 0.000 2.734 62 D CB 0.000 40.916 40.800 0.193 0.000 1.209 62 D HN 0.740 nan 8.370 nan 0.000 0.938 63 T N -0.331 114.098 114.554 -0.208 0.000 3.327 63 T HA 0.628 5.000 4.350 0.035 0.000 0.373 63 T C 0.626 175.289 174.700 -0.062 0.000 1.589 63 T CA -0.028 61.822 62.100 -0.416 0.000 1.497 63 T CB 0.881 69.278 68.868 -0.784 0.000 1.032 63 T HN 0.555 nan 8.240 nan 0.000 0.640 64 G N 2.784 111.591 108.800 0.012 0.000 2.535 64 G HA2 0.526 4.507 3.960 0.035 0.000 0.282 64 G HA3 0.526 4.507 3.960 0.035 0.000 0.282 64 G C -1.166 173.804 174.900 0.117 0.000 1.350 64 G CA -1.694 43.432 45.100 0.044 0.000 1.039 64 G HN 0.351 nan 8.290 nan 0.000 0.509 65 P HA -0.043 nan 4.420 nan 0.000 0.222 65 P C 0.513 177.881 177.300 0.113 0.000 1.147 65 P CA 1.028 64.202 63.100 0.123 0.000 0.790 65 P CB 0.284 32.045 31.700 0.102 0.000 0.780 66 D N -1.465 118.996 120.400 0.101 0.000 2.340 66 D HA -0.020 4.641 4.640 0.035 0.000 0.220 66 D C 1.477 177.863 176.300 0.143 0.000 1.039 66 D CA -0.068 53.987 54.000 0.091 0.000 0.866 66 D CB -0.513 40.320 40.800 0.056 0.000 0.913 66 D HN 0.055 nan 8.370 nan 0.000 0.523 67 F N 2.867 122.830 119.950 0.023 0.000 2.091 67 F HA -0.243 4.305 4.527 0.034 0.000 0.299 67 F C 2.335 178.159 175.800 0.040 0.000 1.103 67 F CA 1.567 59.586 58.000 0.033 0.000 1.228 67 F CB -0.206 38.819 39.000 0.042 0.000 0.984 67 F HN -0.156 nan 8.300 nan 0.000 0.477 68 R N -0.001 120.419 120.500 -0.133 0.000 2.080 68 R HA -0.202 4.160 4.340 0.035 0.000 0.236 68 R C 2.340 178.548 176.300 -0.153 0.000 1.137 68 R CA 2.255 58.205 56.100 -0.249 0.000 0.943 68 R CB -0.416 29.806 30.300 -0.130 0.000 0.846 68 R HN 0.361 nan 8.270 nan 0.000 0.431 69 M N 0.266 119.831 119.600 -0.059 0.000 2.229 69 M HA -0.165 4.336 4.480 0.035 0.000 0.264 69 M C 2.318 178.609 176.300 -0.015 0.000 1.063 69 M CA 1.645 56.928 55.300 -0.028 0.000 1.114 69 M CB -0.161 32.438 32.600 -0.001 0.000 1.387 69 M HN 0.300 nan 8.290 nan 0.000 0.420 70 Q N -0.169 119.630 119.800 -0.002 0.000 2.050 70 Q HA -0.159 4.203 4.340 0.035 0.000 0.202 70 Q C 2.145 178.145 176.000 -0.000 0.000 0.980 70 Q CA 1.309 57.128 55.803 0.026 0.000 0.840 70 Q CB -0.069 28.721 28.738 0.086 0.000 0.898 70 Q HN 0.441 nan 8.270 nan 0.000 0.424 71 M N -0.024 119.533 119.600 -0.072 0.000 2.132 71 M HA -0.108 4.393 4.480 0.035 0.000 0.263 71 M C 2.223 178.530 176.300 0.011 0.000 1.065 71 M CA 1.365 56.633 55.300 -0.053 0.000 1.122 71 M CB -0.783 31.722 32.600 -0.158 0.000 1.365 71 M HN 0.244 nan 8.290 nan 0.000 0.411 72 I N 0.484 121.046 120.570 -0.013 0.000 2.127 72 I HA -0.323 3.868 4.170 0.035 0.000 0.241 72 I C 1.815 177.969 176.117 0.062 0.000 1.075 72 I CA 1.371 62.694 61.300 0.038 0.000 1.334 72 I CB -0.556 37.438 38.000 -0.010 0.000 1.040 72 I HN 0.234 nan 8.210 nan 0.000 0.405 73 D N 0.166 120.585 120.400 0.032 0.000 2.264 73 D HA -0.117 4.544 4.640 0.035 0.000 0.208 73 D C 2.327 178.644 176.300 0.028 0.000 0.966 73 D CA 1.441 55.462 54.000 0.034 0.000 0.864 73 D CB -0.143 40.676 40.800 0.032 0.000 0.933 73 D HN 0.360 nan 8.370 nan 0.000 0.499 74 S N -0.588 115.123 115.700 0.020 0.000 2.453 74 S HA 0.045 4.537 4.470 0.035 0.000 0.231 74 S C 1.935 176.513 174.600 -0.035 0.000 1.005 74 S CA 1.144 59.343 58.200 -0.001 0.000 0.949 74 S CB -0.167 63.031 63.200 -0.003 0.000 0.774 74 S HN 0.304 nan 8.310 nan 0.000 0.510 75 G N 0.079 108.849 108.800 -0.050 0.000 2.184 75 G HA2 -0.248 3.733 3.960 0.035 0.000 0.264 75 G HA3 -0.248 3.733 3.960 0.035 0.000 0.264 75 G C 0.069 174.713 174.900 -0.428 0.000 0.975 75 G CA 0.257 45.236 45.100 -0.202 0.000 0.642 75 G HN 0.828 nan 8.290 nan 0.000 0.536 76 V N 0.564 120.345 119.914 -0.222 0.000 2.383 76 V HA 0.447 4.588 4.120 0.035 0.000 0.275 76 V C 0.838 176.920 176.094 -0.020 0.000 1.036 76 V CA -0.263 61.939 62.300 -0.164 0.000 0.889 76 V CB 1.150 32.931 31.823 -0.070 0.000 0.985 76 V HN 0.454 nan 8.190 nan 0.000 0.459 77 H N 4.948 124.045 119.070 0.044 0.000 2.542 77 H HA 0.428 5.005 4.556 0.035 0.000 0.283 77 H C 0.298 175.720 175.328 0.156 0.000 1.059 77 H CA -0.265 55.836 56.048 0.088 0.000 1.162 77 H CB 0.450 30.241 29.762 0.048 0.000 1.539 77 H HN 0.646 nan 8.280 nan 0.000 0.543 78 M N -0.241 119.463 119.600 0.172 0.000 2.618 78 M HA 0.518 5.020 4.480 0.035 0.000 0.281 78 M C -2.155 174.005 176.300 -0.233 0.000 1.267 78 M CA -1.423 53.911 55.300 0.057 0.000 0.845 78 M CB 3.163 35.781 32.600 0.030 0.000 1.732 78 M HN -0.048 nan 8.290 nan 0.000 0.461 79 L N 1.024 121.991 121.223 -0.427 0.000 2.482 79 L HA 0.478 4.839 4.340 0.035 0.000 0.263 79 L C -0.810 175.887 176.870 -0.288 0.000 0.957 79 L CA 0.189 54.722 54.840 -0.512 0.000 0.836 79 L CB 2.344 43.764 42.059 -1.066 0.000 1.324 79 L HN 0.855 nan 8.230 nan 0.000 0.406 80 D N 2.891 123.174 120.400 -0.195 0.000 2.324 80 D HA 0.425 5.086 4.640 0.035 0.000 0.212 80 D C 0.042 176.302 176.300 -0.067 0.000 0.984 80 D CA 1.014 54.948 54.000 -0.110 0.000 0.885 80 D CB 1.134 41.875 40.800 -0.098 0.000 0.996 80 D HN 0.554 nan 8.370 nan 0.000 0.505 81 A N -0.011 122.755 122.820 -0.089 0.000 2.586 81 A HA 0.662 5.003 4.320 0.035 0.000 0.291 81 A C -1.736 175.788 177.584 -0.099 0.000 1.062 81 A CA -0.331 51.690 52.037 -0.027 0.000 0.666 81 A CB 1.366 20.378 19.000 0.020 0.000 1.281 81 A HN 0.041 nan 8.150 nan 0.000 0.421 82 A N 0.231 123.008 122.820 -0.072 0.000 2.355 82 A HA 0.759 5.100 4.320 0.035 0.000 0.317 82 A C -0.976 176.443 177.584 -0.275 0.000 1.094 82 A CA -0.520 51.362 52.037 -0.258 0.000 0.764 82 A CB 1.321 20.128 19.000 -0.322 0.000 1.230 82 A HN 1.562 nan 8.150 nan 0.000 0.448 83 V N 2.317 121.930 119.914 -0.502 0.000 2.555 83 V HA 0.454 4.596 4.120 0.035 0.000 0.302 83 V C -1.283 174.489 176.094 -0.537 0.000 1.038 83 V CA -0.394 61.640 62.300 -0.442 0.000 0.887 83 V CB 1.383 32.797 31.823 -0.681 0.000 0.991 83 V HN 0.802 nan 8.190 nan 0.000 0.434 84 Y N 1.675 121.979 120.300 0.007 0.000 2.377 84 Y HA 0.387 4.958 4.550 0.035 0.000 0.339 84 Y C 1.536 177.576 175.900 0.232 0.000 1.011 84 Y CA -0.295 57.858 58.100 0.088 0.000 1.093 84 Y CB 2.249 40.730 38.460 0.036 0.000 1.201 84 Y HN 0.784 nan 8.280 nan 0.000 0.455 85 T N -1.954 112.842 114.554 0.403 0.000 2.894 85 T HA 0.020 4.391 4.350 0.035 0.000 0.258 85 T C 0.139 174.975 174.700 0.227 0.000 1.043 85 T CA 1.484 63.786 62.100 0.338 0.000 1.141 85 T CB -0.164 68.893 68.868 0.314 0.000 0.873 85 T HN 0.813 nan 8.240 nan 0.000 0.449 86 H N -0.921 118.132 119.070 -0.027 0.000 2.951 86 H HA 0.312 4.889 4.556 0.034 0.000 0.292 86 H C -3.512 171.759 175.328 -0.095 0.000 1.412 86 H CA -1.632 54.332 56.048 -0.139 0.000 1.206 86 H CB 0.232 29.818 29.762 -0.294 0.000 1.862 86 H HN -0.021 nan 8.280 nan 0.000 0.502 87 P HA 0.271 nan 4.420 nan 0.000 0.211 87 P C -0.732 176.525 177.300 -0.072 0.000 1.856 87 P CA -0.018 62.999 63.100 -0.138 0.000 0.962 87 P CB -0.642 31.020 31.700 -0.064 0.000 1.785 88 H N -0.138 118.749 119.070 -0.306 0.000 2.481 88 H HA 0.402 4.981 4.556 0.037 0.000 0.339 88 H C 1.554 176.795 175.328 -0.145 0.000 1.131 88 H CA -0.665 55.294 56.048 -0.148 0.000 1.301 88 H CB 1.835 31.578 29.762 -0.031 0.000 1.476 88 H HN 0.041 nan 8.280 nan 0.000 0.529 89 A N 2.201 124.937 122.820 -0.140 0.000 1.903 89 A HA -0.281 4.061 4.320 0.035 0.000 0.219 89 A C 1.855 179.229 177.584 -0.350 0.000 1.191 89 A CA 2.158 53.791 52.037 -0.673 0.000 0.638 89 A CB -0.511 18.233 19.000 -0.427 0.000 0.823 89 A HN 0.936 nan 8.150 nan 0.000 0.451 90 D N -1.573 118.784 120.400 -0.071 0.000 2.378 90 D HA -0.157 4.505 4.640 0.035 0.000 0.222 90 D C 1.160 177.308 176.300 -0.253 0.000 0.980 90 D CA 1.252 55.190 54.000 -0.103 0.000 0.907 90 D CB -0.693 40.059 40.800 -0.079 0.000 0.899 90 D HN 0.750 nan 8.370 nan 0.000 0.527 91 H N -0.402 118.663 119.070 -0.008 0.000 2.874 91 H HA 0.262 4.839 4.556 0.035 0.000 0.264 91 H C 1.767 177.150 175.328 0.090 0.000 1.007 91 H CA 0.430 56.502 56.048 0.040 0.000 1.207 91 H CB 1.315 31.061 29.762 -0.027 0.000 1.487 91 H HN 0.318 nan 8.280 nan 0.000 0.505 92 I N -3.699 116.949 120.570 0.131 0.000 4.730 92 I HA 0.137 4.328 4.170 0.035 0.000 0.332 92 I C 1.128 177.357 176.117 0.188 0.000 1.299 92 I CA 0.014 61.406 61.300 0.153 0.000 1.294 92 I CB -0.001 38.082 38.000 0.138 0.000 1.317 92 I HN -0.055 nan 8.210 nan 0.000 0.457 93 H N 1.846 120.990 119.070 0.124 0.000 2.556 93 H HA 0.184 4.761 4.556 0.035 0.000 0.268 93 H C 1.934 177.289 175.328 0.046 0.000 0.996 93 H CA 0.438 56.582 56.048 0.159 0.000 1.157 93 H CB 0.427 30.316 29.762 0.212 0.000 1.355 93 H HN 0.572 nan 8.280 nan 0.000 0.597 94 G N 0.277 109.156 108.800 0.132 0.000 3.141 94 G HA2 -0.041 3.940 3.960 0.035 0.000 0.218 94 G HA3 -0.041 3.940 3.960 0.035 0.000 0.218 94 G C 1.395 176.328 174.900 0.056 0.000 1.170 94 G CA -0.286 44.892 45.100 0.130 0.000 0.769 94 G HN 0.377 nan 8.290 nan 0.000 0.546 95 I N 0.131 120.597 120.570 -0.174 0.000 2.335 95 I HA -0.198 3.993 4.170 0.035 0.000 0.251 95 I C 2.222 178.241 176.117 -0.164 0.000 1.129 95 I CA 1.657 62.803 61.300 -0.257 0.000 1.402 95 I CB 0.118 37.772 38.000 -0.576 0.000 1.069 95 I HN 0.220 nan 8.210 nan 0.000 0.424 96 D N 0.626 120.939 120.400 -0.144 0.000 2.221 96 D HA -0.239 4.422 4.640 0.035 0.000 0.204 96 D C 1.568 177.891 176.300 0.039 0.000 0.982 96 D CA 1.224 55.207 54.000 -0.029 0.000 0.857 96 D CB -0.004 40.836 40.800 0.065 0.000 0.934 96 D HN 0.345 nan 8.370 nan 0.000 0.475 97 D N -0.317 120.150 120.400 0.112 0.000 2.378 97 D HA -0.055 4.607 4.640 0.035 0.000 0.227 97 D C 1.866 178.270 176.300 0.173 0.000 1.012 97 D CA 0.155 54.225 54.000 0.117 0.000 0.905 97 D CB 0.025 40.898 40.800 0.123 0.000 0.895 97 D HN 0.393 nan 8.370 nan 0.000 0.532 98 L N 0.279 121.670 121.223 0.281 0.000 2.353 98 L HA -0.102 4.259 4.340 0.035 0.000 0.220 98 L C 2.526 179.492 176.870 0.160 0.000 1.133 98 L CA 0.506 55.547 54.840 0.335 0.000 0.798 98 L CB -0.246 41.952 42.059 0.231 0.000 0.922 98 L HN -0.042 nan 8.230 nan 0.000 0.445 99 R N -0.005 120.525 120.500 0.049 0.000 2.103 99 R HA -0.194 4.167 4.340 0.035 0.000 0.242 99 R C 2.153 178.445 176.300 -0.014 0.000 1.142 99 R CA 2.135 58.248 56.100 0.021 0.000 0.960 99 R CB -0.315 29.997 30.300 0.020 0.000 0.858 99 R HN 0.253 nan 8.270 nan 0.000 0.439 100 T N 0.151 114.631 114.554 -0.123 0.000 2.720 100 T HA -0.176 4.195 4.350 0.035 0.000 0.268 100 T C 1.330 175.949 174.700 -0.135 0.000 1.037 100 T CA 1.688 63.673 62.100 -0.192 0.000 1.144 100 T CB -0.367 68.286 68.868 -0.360 0.000 0.864 100 T HN 0.344 nan 8.240 nan 0.000 0.444 101 Y N 0.819 121.129 120.300 0.017 0.000 2.293 101 Y HA -0.014 4.557 4.550 0.035 0.000 0.291 101 Y C 2.511 178.423 175.900 0.020 0.000 1.137 101 Y CA -0.228 57.884 58.100 0.021 0.000 1.202 101 Y CB -1.063 37.420 38.460 0.039 0.000 0.990 101 Y HN 0.032 nan 8.280 nan 0.000 0.537 102 V N -1.057 118.956 119.914 0.165 0.000 2.343 102 V HA -0.247 3.894 4.120 0.035 0.000 0.247 102 V C 2.225 178.359 176.094 0.067 0.000 1.051 102 V CA 1.535 63.893 62.300 0.097 0.000 1.036 102 V CB -0.822 31.041 31.823 0.067 0.000 0.654 102 V HN 0.243 nan 8.190 nan 0.000 0.451 103 V N 0.198 120.141 119.914 0.049 0.000 2.295 103 V HA -0.244 3.897 4.120 0.035 0.000 0.246 103 V C 2.280 178.396 176.094 0.036 0.000 1.049 103 V CA 2.204 64.522 62.300 0.030 0.000 1.024 103 V CB -0.708 31.121 31.823 0.009 0.000 0.648 103 V HN 0.535 nan 8.190 nan 0.000 0.447 104 D N 0.339 120.769 120.400 0.051 0.000 2.117 104 D HA -0.123 4.539 4.640 0.035 0.000 0.197 104 D C 1.959 178.296 176.300 0.061 0.000 0.987 104 D CA 1.179 55.214 54.000 0.058 0.000 0.829 104 D CB -0.382 40.474 40.800 0.094 0.000 0.961 104 D HN 0.378 nan 8.370 nan 0.000 0.460 105 N N -0.315 118.430 118.700 0.075 0.000 2.416 105 N HA 0.037 4.798 4.740 0.035 0.000 0.177 105 N C 1.307 176.842 175.510 0.042 0.000 1.036 105 N CA 1.033 54.118 53.050 0.058 0.000 0.901 105 N CB 0.319 38.845 38.487 0.064 0.000 0.976 105 N HN 0.236 nan 8.380 nan 0.000 0.444 106 G N 1.288 110.112 108.800 0.041 0.000 2.160 106 G HA2 -0.320 3.661 3.960 0.035 0.000 0.251 106 G HA3 -0.320 3.661 3.960 0.035 0.000 0.251 106 G C -0.041 174.878 174.900 0.031 0.000 1.008 106 G CA 0.726 45.845 45.100 0.031 0.000 0.724 106 G HN 0.648 nan 8.290 nan 0.000 0.514 107 R N -1.546 118.977 120.500 0.039 0.000 2.692 107 R HA 0.674 5.035 4.340 0.035 0.000 0.269 107 R C -0.144 176.182 176.300 0.043 0.000 1.030 107 R CA -1.362 54.761 56.100 0.038 0.000 0.882 107 R CB 0.787 31.110 30.300 0.038 0.000 1.250 107 R HN 0.146 nan 8.270 nan 0.000 0.465 108 L N 1.467 122.713 121.223 0.038 0.000 2.529 108 L HA 0.053 4.414 4.340 0.035 0.000 0.287 108 L C 0.569 177.469 176.870 0.050 0.000 1.241 108 L CA -0.114 54.746 54.840 0.034 0.000 0.857 108 L CB 0.128 42.202 42.059 0.026 0.000 1.113 108 L HN 0.625 nan 8.230 nan 0.000 0.504 109 M N 3.190 122.817 119.600 0.046 0.000 2.146 109 M HA 0.139 4.640 4.480 0.035 0.000 0.352 109 M C -0.534 175.810 176.300 0.074 0.000 1.343 109 M CA 0.007 55.344 55.300 0.062 0.000 1.115 109 M CB 0.160 32.802 32.600 0.069 0.000 1.657 109 M HN 0.303 nan 8.290 nan 0.000 0.471 110 D N 4.943 125.402 120.400 0.099 0.000 2.383 110 D HA 0.312 4.973 4.640 0.035 0.000 0.252 110 D C -0.488 175.882 176.300 0.116 0.000 1.166 110 D CA 0.243 54.322 54.000 0.131 0.000 0.879 110 D CB 0.601 41.474 40.800 0.121 0.000 1.164 110 D HN 0.550 nan 8.370 nan 0.000 0.462 111 V N 0.852 120.814 119.914 0.080 0.000 2.823 111 V HA 0.625 4.766 4.120 0.035 0.000 0.312 111 V C -1.341 174.706 176.094 -0.078 0.000 1.072 111 V CA -0.851 61.531 62.300 0.136 0.000 0.937 111 V CB 1.617 33.593 31.823 0.255 0.000 1.013 111 V HN 0.349 nan 8.190 nan 0.000 0.430 112 Y N 2.370 122.697 120.300 0.044 0.000 2.361 112 Y HA 0.904 5.475 4.550 0.035 0.000 0.337 112 Y C 0.291 176.182 175.900 -0.014 0.000 0.965 112 Y CA -0.101 57.940 58.100 -0.098 0.000 1.091 112 Y CB 2.326 40.549 38.460 -0.394 0.000 1.182 112 Y HN 1.204 nan 8.280 nan 0.000 0.450 113 A N 2.653 125.496 122.820 0.038 0.000 2.589 113 A HA 0.516 4.857 4.320 0.035 0.000 0.296 113 A C -1.184 176.374 177.584 -0.044 0.000 1.062 113 A CA -1.128 50.933 52.037 0.041 0.000 0.686 113 A CB 1.004 19.996 19.000 -0.014 0.000 1.282 113 A HN 0.789 nan 8.150 nan 0.000 0.404 114 N N 0.776 119.458 118.700 -0.029 0.000 2.317 114 N HA 0.137 4.898 4.740 0.035 0.000 0.245 114 N C 0.866 176.318 175.510 -0.097 0.000 1.294 114 N CA 0.081 53.096 53.050 -0.058 0.000 0.924 114 N CB 0.329 38.789 38.487 -0.045 0.000 1.186 114 N HN 0.798 nan 8.380 nan 0.000 0.495 115 R N -0.807 119.641 120.500 -0.087 0.000 2.083 115 R HA -0.124 4.237 4.340 0.035 0.000 0.237 115 R C 1.995 178.224 176.300 -0.118 0.000 1.137 115 R CA 1.318 57.356 56.100 -0.103 0.000 0.951 115 R CB -0.528 29.732 30.300 -0.067 0.000 0.851 115 R HN 0.650 nan 8.270 nan 0.000 0.434 116 L N 0.516 121.685 121.223 -0.089 0.000 2.012 116 L HA -0.183 4.178 4.340 0.035 0.000 0.210 116 L C 1.969 178.772 176.870 -0.112 0.000 1.073 116 L CA 2.310 57.099 54.840 -0.084 0.000 0.748 116 L CB -0.672 41.350 42.059 -0.062 0.000 0.891 116 L HN 0.169 nan 8.230 nan 0.000 0.431 117 T N -0.461 114.023 114.554 -0.115 0.000 2.737 117 T HA -0.197 4.174 4.350 0.035 0.000 0.265 117 T C 1.946 176.497 174.700 -0.248 0.000 1.038 117 T CA 1.580 63.598 62.100 -0.137 0.000 1.144 117 T CB -0.314 68.506 68.868 -0.080 0.000 0.866 117 T HN 0.392 nan 8.240 nan 0.000 0.434 118 R N 1.215 121.519 120.500 -0.327 0.000 2.091 118 R HA -0.122 4.239 4.340 0.035 0.000 0.238 118 R C 2.071 177.867 176.300 -0.840 0.000 1.136 118 R CA 1.693 57.407 56.100 -0.643 0.000 0.959 118 R CB -0.228 29.716 30.300 -0.593 0.000 0.856 118 R HN 0.230 nan 8.270 nan 0.000 0.437 119 N N 0.039 118.471 118.700 -0.446 0.000 2.188 119 N HA -0.141 4.620 4.740 0.035 0.000 0.184 119 N C 2.084 177.501 175.510 -0.155 0.000 1.018 119 N CA 1.911 54.815 53.050 -0.244 0.000 0.858 119 N CB -0.426 38.006 38.487 -0.093 0.000 0.989 119 N HN 0.371 nan 8.380 nan 0.000 0.426 120 R N 1.205 121.616 120.500 -0.148 0.000 2.075 120 R HA 0.089 4.450 4.340 0.035 0.000 0.232 120 R C 2.429 178.700 176.300 -0.048 0.000 1.126 120 R CA 1.056 57.113 56.100 -0.073 0.000 0.963 120 R CB -1.565 28.707 30.300 -0.047 0.000 0.858 120 R HN 0.235 nan 8.270 nan 0.000 0.435 121 L N -0.691 120.471 121.223 -0.102 0.000 2.046 121 L HA -0.144 4.218 4.340 0.035 0.000 0.208 121 L C 2.663 179.662 176.870 0.214 0.000 1.077 121 L CA 1.291 56.180 54.840 0.081 0.000 0.747 121 L CB -0.523 41.521 42.059 -0.025 0.000 0.896 121 L HN 0.344 nan 8.230 nan 0.000 0.432 122 Y N 0.248 120.499 120.300 -0.082 0.000 2.274 122 Y HA -0.229 4.343 4.550 0.036 0.000 0.290 122 Y C 2.442 178.339 175.900 -0.005 0.000 1.145 122 Y CA 0.610 58.644 58.100 -0.109 0.000 1.203 122 Y CB -0.795 37.526 38.460 -0.231 0.000 0.984 122 Y HN 0.265 nan 8.280 nan 0.000 0.533 123 D N -1.128 119.351 120.400 0.132 0.000 2.123 123 D HA -0.096 4.565 4.640 0.035 0.000 0.200 123 D C 2.009 178.295 176.300 -0.024 0.000 0.976 123 D CA 2.023 56.048 54.000 0.042 0.000 0.831 123 D CB -0.356 40.444 40.800 -0.001 0.000 0.974 123 D HN 0.391 nan 8.370 nan 0.000 0.469 124 T N -1.946 112.537 114.554 -0.118 0.000 3.040 124 T HA 0.088 4.459 4.350 0.035 0.000 0.252 124 T C 0.844 175.226 174.700 -0.529 0.000 1.064 124 T CA 0.122 61.967 62.100 -0.425 0.000 1.110 124 T CB 0.034 68.487 68.868 -0.691 0.000 0.921 124 T HN -0.013 nan 8.240 nan 0.000 0.480 125 F N 1.374 121.424 119.950 0.167 0.000 2.790 125 F HA 0.567 5.115 4.527 0.034 0.000 0.371 125 F C 1.759 177.629 175.800 0.117 0.000 1.293 125 F CA -1.552 56.516 58.000 0.114 0.000 1.205 125 F CB 0.070 39.061 39.000 -0.016 0.000 1.047 125 F HN 0.140 nan 8.300 nan 0.000 0.510 126 G N 0.429 109.431 108.800 0.337 0.000 2.442 126 G HA2 -0.364 3.617 3.960 0.035 0.000 0.219 126 G HA3 -0.364 3.617 3.960 0.035 0.000 0.219 126 G C 1.548 176.592 174.900 0.240 0.000 1.141 126 G CA 1.426 46.728 45.100 0.337 0.000 0.763 126 G HN 0.615 nan 8.290 nan 0.000 0.554 127 Y N -0.209 120.182 120.300 0.151 0.000 2.483 127 Y HA -0.031 4.540 4.550 0.035 0.000 0.291 127 Y C 2.272 178.184 175.900 0.020 0.000 1.143 127 Y CA 0.210 58.356 58.100 0.076 0.000 1.289 127 Y CB -1.030 37.449 38.460 0.031 0.000 0.983 127 Y HN 0.120 nan 8.280 nan 0.000 0.556 128 C N -0.071 118.734 119.300 -0.826 0.000 2.481 128 C HA 0.057 4.538 4.460 0.035 0.000 0.275 128 C C 1.974 176.551 174.990 -0.688 0.000 1.419 128 C CA 0.469 58.987 59.018 -0.832 0.000 1.773 128 C CB -1.661 25.445 27.740 -1.056 0.000 1.862 128 C HN 0.646 nan 8.230 nan 0.000 0.530 129 F N 0.122 120.019 119.950 -0.088 0.000 2.602 129 F HA 0.229 4.776 4.527 0.035 0.000 0.284 129 F C 0.964 176.734 175.800 -0.050 0.000 1.111 129 F CA 0.265 58.237 58.000 -0.046 0.000 1.405 129 F CB 0.238 39.220 39.000 -0.031 0.000 1.121 129 F HN 0.099 nan 8.300 nan 0.000 0.603 130 E N -0.284 119.996 120.200 0.134 0.000 2.304 130 E HA 0.249 4.620 4.350 0.035 0.000 0.277 130 E C -1.194 175.464 176.600 0.098 0.000 0.898 130 E CA -0.466 55.983 56.400 0.082 0.000 0.764 130 E CB 1.613 31.339 29.700 0.043 0.000 1.216 130 E HN -0.162 nan 8.360 nan 0.000 0.419 131 T N 5.751 120.359 114.554 0.089 0.000 2.853 131 T HA 0.206 4.577 4.350 0.035 0.000 0.298 131 T C -2.035 172.722 174.700 0.095 0.000 0.978 131 T CA -0.760 61.408 62.100 0.113 0.000 1.152 131 T CB 0.434 69.359 68.868 0.093 0.000 0.914 131 T HN 0.333 nan 8.240 nan 0.000 0.539 132 P HA 0.282 nan 4.420 nan 0.000 0.276 132 P C -0.305 177.031 177.300 0.059 0.000 1.261 132 P CA -0.639 62.509 63.100 0.080 0.000 0.800 132 P CB 0.503 32.256 31.700 0.088 0.000 1.066 133 V N 0.546 120.484 119.914 0.040 0.000 2.644 133 V HA 0.206 4.347 4.120 0.035 0.000 0.305 133 V C 1.789 177.903 176.094 0.032 0.000 1.053 133 V CA 1.905 64.223 62.300 0.029 0.000 1.186 133 V CB -0.640 31.194 31.823 0.018 0.000 0.895 133 V HN 1.104 nan 8.190 nan 0.000 0.490 134 G N 3.449 112.266 108.800 0.029 0.000 2.159 134 G HA2 -0.230 3.751 3.960 0.035 0.000 0.256 134 G HA3 -0.230 3.751 3.960 0.035 0.000 0.256 134 G C 0.251 175.178 174.900 0.045 0.000 0.977 134 G CA 0.314 45.431 45.100 0.029 0.000 0.652 134 G HN 1.108 nan 8.290 nan 0.000 0.531 135 S N -1.186 114.553 115.700 0.065 0.000 2.600 135 S HA 0.763 5.254 4.470 0.035 0.000 0.300 135 S C 0.907 175.553 174.600 0.076 0.000 1.087 135 S CA 0.561 58.826 58.200 0.108 0.000 0.965 135 S CB 1.905 65.205 63.200 0.167 0.000 1.089 135 S HN 0.520 nan 8.310 nan 0.000 0.496 136 S N 1.703 117.430 115.700 0.044 0.000 2.629 136 S HA 0.273 4.764 4.470 0.035 0.000 0.236 136 S C -0.824 173.739 174.600 -0.061 0.000 1.010 136 S CA -0.275 57.905 58.200 -0.032 0.000 0.981 136 S CB -0.156 62.982 63.200 -0.103 0.000 0.919 136 S HN 0.696 nan 8.310 nan 0.000 0.514 137 Y N 3.289 123.608 120.300 0.032 0.000 2.480 137 Y HA 0.263 4.835 4.550 0.036 0.000 0.341 137 Y C -2.332 173.599 175.900 0.053 0.000 1.031 137 Y CA -2.048 56.080 58.100 0.048 0.000 1.295 137 Y CB -0.089 38.417 38.460 0.077 0.000 1.162 137 Y HN 0.127 nan 8.280 nan 0.000 0.523 138 P HA 0.039 nan 4.420 nan 0.000 0.269 138 P C -2.415 174.950 177.300 0.108 0.000 1.215 138 P CA -1.036 62.123 63.100 0.099 0.000 0.780 138 P CB 0.063 31.796 31.700 0.056 0.000 0.898 139 P HA 0.100 nan 4.420 nan 0.000 0.271 139 P C 0.324 177.605 177.300 -0.031 0.000 1.233 139 P CA 0.213 63.309 63.100 -0.006 0.000 0.789 139 P CB 0.346 32.043 31.700 -0.005 0.000 0.951 140 I N -3.035 117.465 120.570 -0.118 0.000 4.403 140 I HA 0.307 4.498 4.170 0.035 0.000 0.331 140 I C -0.020 176.026 176.117 -0.118 0.000 1.327 140 I CA 0.056 61.300 61.300 -0.093 0.000 1.175 140 I CB 0.124 38.073 38.000 -0.084 0.000 1.165 140 I HN 0.004 nan 8.210 nan 0.000 0.413 141 L N 1.032 122.127 121.223 -0.214 0.000 2.342 141 L HA 0.594 4.955 4.340 0.035 0.000 0.271 141 L C -0.321 176.558 176.870 0.016 0.000 1.008 141 L CA -0.748 53.995 54.840 -0.162 0.000 0.818 141 L CB 1.991 43.784 42.059 -0.443 0.000 1.296 141 L HN 0.026 nan 8.230 nan 0.000 0.427 142 S N 2.611 118.350 115.700 0.065 0.000 2.596 142 S HA 0.551 5.042 4.470 0.035 0.000 0.318 142 S C -0.614 173.976 174.600 -0.016 0.000 1.097 142 S CA -0.613 57.609 58.200 0.037 0.000 1.080 142 S CB 0.974 64.181 63.200 0.011 0.000 0.991 142 S HN 0.494 nan 8.310 nan 0.000 0.471 143 M N 5.687 125.258 119.600 -0.049 0.000 2.216 143 M HA 0.454 4.955 4.480 0.035 0.000 0.356 143 M C -1.053 174.970 176.300 -0.462 0.000 1.205 143 M CA 0.180 55.415 55.300 -0.108 0.000 1.122 143 M CB 0.522 33.120 32.600 -0.003 0.000 1.571 143 M HN 0.665 nan 8.290 nan 0.000 0.464 144 H N 1.895 120.758 119.070 -0.345 0.000 2.679 144 H HA 0.272 4.849 4.556 0.035 0.000 0.360 144 H C -1.418 173.733 175.328 -0.296 0.000 1.105 144 H CA -0.897 54.911 56.048 -0.401 0.000 1.196 144 H CB 1.596 30.864 29.762 -0.824 0.000 1.636 144 H HN 0.673 nan 8.280 nan 0.000 0.531 145 D N 2.828 123.178 120.400 -0.084 0.000 2.345 145 D HA 0.298 4.959 4.640 0.035 0.000 0.247 145 D C 0.025 176.266 176.300 -0.099 0.000 1.108 145 D CA -0.302 53.648 54.000 -0.082 0.000 0.894 145 D CB 0.667 41.435 40.800 -0.054 0.000 1.203 145 D HN 0.470 nan 8.370 nan 0.000 0.430 146 I N -0.459 120.039 120.570 -0.121 0.000 2.934 146 I HA 0.906 5.097 4.170 0.035 0.000 0.306 146 I C -1.277 174.815 176.117 -0.041 0.000 1.110 146 I CA -1.231 59.981 61.300 -0.146 0.000 1.019 146 I CB 2.231 40.006 38.000 -0.374 0.000 1.227 146 I HN 0.442 nan 8.210 nan 0.000 0.434 147 A N 3.679 126.505 122.820 0.010 0.000 2.574 147 A HA 0.850 5.191 4.320 0.035 0.000 0.297 147 A C -3.029 174.564 177.584 0.014 0.000 1.062 147 A CA -1.579 50.461 52.037 0.005 0.000 0.686 147 A CB 1.380 20.387 19.000 0.010 0.000 1.285 147 A HN 0.552 nan 8.150 nan 0.000 0.403 148 P HA 0.159 nan 4.420 nan 0.000 0.265 148 P C -0.178 177.122 177.300 0.000 0.000 1.187 148 P CA 0.905 63.978 63.100 -0.045 0.000 0.766 148 P CB 0.190 31.872 31.700 -0.030 0.000 0.820 149 E N -1.511 118.660 120.200 -0.048 0.000 3.286 149 E HA -0.163 4.208 4.350 0.035 0.000 0.292 149 E C -0.638 176.020 176.600 0.097 0.000 0.928 149 E CA 0.818 57.238 56.400 0.034 0.000 0.982 149 E CB -2.246 27.541 29.700 0.146 0.000 1.500 149 E HN 0.459 nan 8.360 nan 0.000 0.441 150 T N 1.710 116.325 114.554 0.100 0.000 2.912 150 T HA 0.386 4.757 4.350 0.035 0.000 0.326 150 T C -2.468 172.365 174.700 0.222 0.000 1.080 150 T CA -1.173 61.015 62.100 0.147 0.000 1.000 150 T CB 1.672 70.619 68.868 0.132 0.000 1.008 150 T HN -0.117 nan 8.240 nan 0.000 0.473 151 P HA 0.401 nan 4.420 nan 0.000 0.269 151 P C -0.813 176.652 177.300 0.275 0.000 1.215 151 P CA -0.393 62.815 63.100 0.180 0.000 0.780 151 P CB 0.317 32.084 31.700 0.112 0.000 0.898 152 F N -1.766 118.253 119.950 0.115 0.000 2.613 152 F HA 0.765 5.313 4.527 0.035 0.000 0.310 152 F C -0.860 174.978 175.800 0.064 0.000 1.085 152 F CA -0.917 57.127 58.000 0.073 0.000 0.945 152 F CB 1.251 40.280 39.000 0.049 0.000 1.298 152 F HN 0.025 nan 8.300 nan 0.000 0.455 153 S N 2.139 117.916 115.700 0.129 0.000 2.513 153 S HA 0.718 5.209 4.470 0.035 0.000 0.299 153 S C -0.852 173.763 174.600 0.024 0.000 1.087 153 S CA -0.660 57.557 58.200 0.028 0.000 1.012 153 S CB 1.593 64.809 63.200 0.026 0.000 1.044 153 S HN 0.577 nan 8.310 nan 0.000 0.485 154 I N 2.802 123.356 120.570 -0.026 0.000 2.378 154 I HA 0.335 4.526 4.170 0.035 0.000 0.291 154 I C -0.082 176.015 176.117 -0.034 0.000 0.992 154 I CA -0.647 60.611 61.300 -0.070 0.000 1.154 154 I CB 1.300 39.195 38.000 -0.175 0.000 1.315 154 I HN 0.436 nan 8.210 nan 0.000 0.448 155 E N 4.382 124.570 120.200 -0.019 0.000 2.319 155 E HA 0.738 5.109 4.350 0.035 0.000 0.268 155 E C 0.148 176.725 176.600 -0.038 0.000 1.050 155 E CA -0.318 56.069 56.400 -0.021 0.000 0.878 155 E CB 2.025 31.724 29.700 -0.001 0.000 1.066 155 E HN 0.849 nan 8.360 nan 0.000 0.406 156 G N -0.714 108.056 108.800 -0.049 0.000 2.428 156 G HA2 0.365 4.346 3.960 0.035 0.000 0.304 156 G HA3 0.365 4.346 3.960 0.035 0.000 0.304 156 G C 0.092 174.952 174.900 -0.067 0.000 1.303 156 G CA -0.095 44.968 45.100 -0.062 0.000 0.825 156 G HN 0.375 nan 8.290 nan 0.000 0.484 157 A N -0.890 121.882 122.820 -0.080 0.000 2.019 157 A HA 0.289 4.630 4.320 0.035 0.000 0.219 157 A C 2.275 179.809 177.584 -0.083 0.000 1.164 157 A CA 2.589 54.583 52.037 -0.071 0.000 0.644 157 A CB -0.627 18.330 19.000 -0.071 0.000 0.805 157 A HN 1.757 nan 8.150 nan 0.000 0.449 158 G N -1.487 107.239 108.800 -0.124 0.000 2.985 158 G HA2 0.464 4.445 3.960 0.035 0.000 0.209 158 G HA3 0.464 4.445 3.960 0.035 0.000 0.209 158 G C 0.821 175.668 174.900 -0.088 0.000 1.165 158 G CA 0.603 45.628 45.100 -0.125 0.000 0.776 158 G HN 1.599 nan 8.290 nan 0.000 0.541 159 G N -1.217 107.539 108.800 -0.074 0.000 2.661 159 G HA2 0.403 4.384 3.960 0.035 0.000 0.685 159 G HA3 0.403 4.384 3.960 0.035 0.000 0.685 159 G C 0.040 174.900 174.900 -0.067 0.000 1.298 159 G CA -0.399 44.667 45.100 -0.057 0.000 0.855 159 G HN 1.258 nan 8.290 nan 0.000 0.560 160 A N -0.384 122.405 122.820 -0.051 0.000 2.425 160 A HA 0.657 4.998 4.320 0.035 0.000 0.249 160 A C 0.589 178.128 177.584 -0.075 0.000 1.084 160 A CA 0.246 52.253 52.037 -0.050 0.000 0.781 160 A CB 0.109 19.092 19.000 -0.029 0.000 1.019 160 A HN 1.229 nan 8.150 nan 0.000 0.490 161 I N 1.998 122.521 120.570 -0.077 0.000 2.355 161 I HA 0.338 4.529 4.170 0.035 0.000 0.288 161 I C 0.447 176.492 176.117 -0.121 0.000 0.999 161 I CA -0.309 60.909 61.300 -0.136 0.000 1.163 161 I CB 1.445 39.351 38.000 -0.157 0.000 1.316 161 I HN 0.739 nan 8.210 nan 0.000 0.454 162 R N 6.045 126.427 120.500 -0.195 0.000 2.229 162 R HA 0.496 4.857 4.340 0.035 0.000 0.328 162 R C -1.495 174.601 176.300 -0.339 0.000 1.009 162 R CA -0.343 55.651 56.100 -0.176 0.000 0.864 162 R CB 0.665 30.904 30.300 -0.102 0.000 1.085 162 R HN 0.325 nan 8.270 nan 0.000 0.453 163 F N 2.230 121.859 119.950 -0.536 0.000 2.421 163 F HA 0.298 4.846 4.527 0.035 0.000 0.337 163 F C 0.158 175.738 175.800 -0.365 0.000 1.105 163 F CA -0.549 57.116 58.000 -0.559 0.000 1.049 163 F CB 1.952 40.219 39.000 -1.221 0.000 1.139 163 F HN 0.432 nan 8.300 nan 0.000 0.479 164 E N 4.864 125.109 120.200 0.075 0.000 2.183 164 E HA 0.254 4.625 4.350 0.035 0.000 0.250 164 E C -2.550 174.106 176.600 0.094 0.000 0.901 164 E CA -2.085 54.376 56.400 0.101 0.000 0.741 164 E CB 1.149 30.945 29.700 0.161 0.000 1.182 164 E HN 0.197 nan 8.360 nan 0.000 0.425 165 P HA 0.236 nan 4.420 nan 0.000 0.276 165 P C -0.862 176.212 177.300 -0.378 0.000 1.244 165 P CA -0.327 62.638 63.100 -0.225 0.000 0.801 165 P CB 0.539 32.276 31.700 0.062 0.000 1.006 166 F N -2.632 117.046 119.950 -0.454 0.000 2.668 166 F HA 0.536 5.084 4.527 0.035 0.000 0.309 166 F C -0.706 174.946 175.800 -0.247 0.000 1.117 166 F CA -1.253 56.520 58.000 -0.378 0.000 0.951 166 F CB 0.377 39.127 39.000 -0.417 0.000 1.323 166 F HN 0.028 nan 8.300 nan 0.000 0.451 167 S N 1.183 116.927 115.700 0.073 0.000 2.565 167 S HA 0.430 4.922 4.470 0.035 0.000 0.276 167 S C -0.673 173.994 174.600 0.112 0.000 1.326 167 S CA -0.556 57.655 58.200 0.018 0.000 1.045 167 S CB 0.717 63.943 63.200 0.042 0.000 0.918 167 S HN 0.579 nan 8.310 nan 0.000 0.505 168 Q N 1.208 120.996 119.800 -0.020 0.000 2.372 168 Q HA 0.489 4.850 4.340 0.035 0.000 0.273 168 Q C -1.236 174.695 176.000 -0.116 0.000 1.078 168 Q CA -0.870 54.915 55.803 -0.029 0.000 0.806 168 Q CB 1.999 30.657 28.738 -0.133 0.000 1.332 168 Q HN 0.413 nan 8.270 nan 0.000 0.435 169 V N 1.807 121.642 119.914 -0.131 0.000 2.530 169 V HA 0.099 4.240 4.120 0.035 0.000 0.282 169 V C -0.434 175.543 176.094 -0.196 0.000 1.048 169 V CA -0.149 62.070 62.300 -0.135 0.000 0.997 169 V CB 0.640 32.403 31.823 -0.099 0.000 0.987 169 V HN 0.667 nan 8.190 nan 0.000 0.477 170 H N 3.409 122.296 119.070 -0.305 0.000 2.380 170 H HA 0.518 5.095 4.556 0.034 0.000 0.231 170 H C 0.541 175.716 175.328 -0.255 0.000 1.415 170 H CA 0.067 55.887 56.048 -0.381 0.000 1.433 170 H CB 0.302 29.779 29.762 -0.474 0.000 1.544 170 H HN 0.903 nan 8.280 nan 0.000 0.503 171 G N 3.631 112.294 108.800 -0.229 0.000 2.602 171 G HA2 -0.440 3.542 3.960 0.035 0.000 0.310 171 G HA3 -0.440 3.542 3.960 0.035 0.000 0.310 171 G C 1.034 175.844 174.900 -0.151 0.000 1.183 171 G CA 0.788 45.767 45.100 -0.203 0.000 0.979 171 G HN 0.619 nan 8.290 nan 0.000 0.545 172 D N 1.248 121.559 120.400 -0.149 0.000 2.355 172 D HA 0.239 4.901 4.640 0.035 0.000 0.218 172 D C 1.421 177.671 176.300 -0.083 0.000 1.004 172 D CA 1.213 55.157 54.000 -0.094 0.000 0.880 172 D CB -0.232 40.526 40.800 -0.070 0.000 0.911 172 D HN 1.174 nan 8.370 nan 0.000 0.528 173 I N -4.040 116.462 120.570 -0.113 0.000 3.239 173 I HA 0.533 4.724 4.170 0.035 0.000 0.314 173 I C -0.751 175.313 176.117 -0.089 0.000 1.126 173 I CA -1.488 59.759 61.300 -0.087 0.000 0.973 173 I CB 2.397 40.350 38.000 -0.078 0.000 1.252 173 I HN -0.280 nan 8.210 nan 0.000 0.463 174 E N 1.714 121.864 120.200 -0.084 0.000 2.249 174 E HA 0.490 4.861 4.350 0.035 0.000 0.280 174 E C -0.960 175.553 176.600 -0.145 0.000 1.016 174 E CA -0.549 55.790 56.400 -0.101 0.000 0.830 174 E CB 1.288 30.939 29.700 -0.081 0.000 1.081 174 E HN 0.782 nan 8.360 nan 0.000 0.395 175 S N 3.818 119.382 115.700 -0.228 0.000 2.648 175 S HA 0.552 5.044 4.470 0.035 0.000 0.305 175 S C -0.421 173.993 174.600 -0.310 0.000 1.094 175 S CA -0.977 57.025 58.200 -0.331 0.000 0.983 175 S CB 0.958 63.748 63.200 -0.685 0.000 1.101 175 S HN 0.479 nan 8.310 nan 0.000 0.514 176 L N 1.515 122.541 121.223 -0.330 0.000 2.307 176 L HA 0.684 5.045 4.340 0.035 0.000 0.282 176 L C 0.841 177.259 176.870 -0.754 0.000 1.051 176 L CA -0.644 53.858 54.840 -0.563 0.000 0.804 176 L CB 1.381 43.082 42.059 -0.597 0.000 1.197 176 L HN 0.981 nan 8.230 nan 0.000 0.431 177 G N 1.457 109.550 108.800 -1.180 0.000 2.471 177 G HA2 0.740 4.721 3.960 0.035 0.000 0.332 177 G HA3 0.740 4.721 3.960 0.035 0.000 0.332 177 G C -1.385 172.407 174.900 -1.846 0.000 1.176 177 G CA -0.320 43.983 45.100 -1.328 0.000 0.949 177 G HN 0.313 nan 8.290 nan 0.000 0.488 178 F N -0.971 118.739 119.950 -0.399 0.000 2.569 178 F HA 0.551 5.098 4.527 0.035 0.000 0.312 178 F C 0.236 176.186 175.800 0.249 0.000 1.109 178 F CA -0.897 57.088 58.000 -0.026 0.000 0.919 178 F CB 2.647 41.765 39.000 0.196 0.000 1.211 178 F HN 0.414 nan 8.300 nan 0.000 0.446 179 R N 2.822 123.589 120.500 0.446 0.000 2.393 179 R HA 0.806 5.167 4.340 0.035 0.000 0.310 179 R C -1.707 174.656 176.300 0.105 0.000 0.968 179 R CA -0.534 55.739 56.100 0.289 0.000 0.867 179 R CB 0.843 31.312 30.300 0.282 0.000 1.124 179 R HN 0.702 nan 8.270 nan 0.000 0.450 180 I N 5.549 126.133 120.570 0.023 0.000 2.495 180 I HA 0.340 4.531 4.170 0.035 0.000 0.277 180 I C 0.823 176.946 176.117 0.010 0.000 1.045 180 I CA 0.057 61.287 61.300 -0.116 0.000 1.135 180 I CB 1.704 39.581 38.000 -0.205 0.000 1.241 180 I HN 1.021 nan 8.210 nan 0.000 0.469 181 G N 4.824 113.617 108.800 -0.012 0.000 2.601 181 G HA2 -0.344 3.637 3.960 0.035 0.000 0.306 181 G HA3 -0.344 3.637 3.960 0.035 0.000 0.306 181 G C 0.716 175.637 174.900 0.034 0.000 1.172 181 G CA 0.554 45.667 45.100 0.023 0.000 0.966 181 G HN 0.861 nan 8.290 nan 0.000 0.542 182 S N -0.476 115.247 115.700 0.039 0.000 2.602 182 S HA 0.621 5.112 4.470 0.035 0.000 0.240 182 S C 0.123 174.721 174.600 -0.005 0.000 0.992 182 S CA 0.604 58.816 58.200 0.020 0.000 0.971 182 S CB 0.851 64.064 63.200 0.021 0.000 0.855 182 S HN 1.161 nan 8.310 nan 0.000 0.481 183 V N 1.878 121.773 119.914 -0.032 0.000 2.459 183 V HA 0.583 4.724 4.120 0.035 0.000 0.295 183 V C -0.447 175.637 176.094 -0.017 0.000 1.029 183 V CA -0.640 61.579 62.300 -0.135 0.000 0.874 183 V CB 1.635 33.114 31.823 -0.574 0.000 0.985 183 V HN 0.307 nan 8.190 nan 0.000 0.438 184 V N 4.761 124.706 119.914 0.051 0.000 2.604 184 V HA 0.446 4.587 4.120 0.035 0.000 0.305 184 V C -1.290 174.970 176.094 0.277 0.000 1.043 184 V CA -0.817 61.597 62.300 0.191 0.000 0.888 184 V CB 1.920 33.833 31.823 0.150 0.000 0.995 184 V HN 0.769 nan 8.190 nan 0.000 0.429 185 Y N 3.976 124.404 120.300 0.212 0.000 2.338 185 Y HA 0.571 5.142 4.550 0.035 0.000 0.328 185 Y C -0.366 175.665 175.900 0.218 0.000 0.965 185 Y CA -0.935 57.291 58.100 0.210 0.000 1.208 185 Y CB 1.455 40.059 38.460 0.239 0.000 1.132 185 Y HN 0.638 nan 8.280 nan 0.000 0.469 186 C N 5.184 124.406 119.300 -0.129 0.000 2.816 186 C HA 0.398 4.880 4.460 0.035 0.000 0.255 186 C C 0.291 175.127 174.990 -0.256 0.000 1.141 186 C CA -0.616 58.365 59.018 -0.062 0.000 1.554 186 C CB -0.426 27.486 27.740 0.286 0.000 1.778 186 C HN 0.901 nan 8.230 nan 0.000 0.429 187 T N 0.521 114.793 114.554 -0.471 0.000 2.945 187 T HA 0.424 4.796 4.350 0.035 0.000 0.286 187 T C -0.354 174.071 174.700 -0.459 0.000 1.025 187 T CA 0.220 62.104 62.100 -0.359 0.000 1.039 187 T CB 0.537 69.262 68.868 -0.239 0.000 1.068 187 T HN 0.717 nan 8.240 nan 0.000 0.497 188 D N 0.079 120.158 120.400 -0.535 0.000 2.828 188 D HA -0.092 4.569 4.640 0.035 0.000 0.241 188 D C -1.001 174.640 176.300 -1.098 0.000 1.142 188 D CA 0.751 54.135 54.000 -1.027 0.000 0.755 188 D CB -0.948 38.993 40.800 -1.432 0.000 1.014 188 D HN 0.355 nan 8.370 nan 0.000 0.420 189 V N 0.334 119.778 119.914 -0.784 0.000 2.668 189 V HA 0.630 4.771 4.120 0.035 0.000 0.304 189 V C 0.686 176.091 176.094 -1.149 0.000 1.071 189 V CA 0.396 62.193 62.300 -0.839 0.000 0.894 189 V CB 2.196 33.531 31.823 -0.813 0.000 1.008 189 V HN 0.277 nan 8.190 nan 0.000 0.425 190 S N 4.663 119.847 115.700 -0.860 0.000 2.512 190 S HA 0.752 5.244 4.470 0.035 0.000 0.216 190 S C 0.408 174.714 174.600 -0.490 0.000 1.006 190 S CA 0.337 58.112 58.200 -0.709 0.000 0.915 190 S CB 0.743 63.774 63.200 -0.281 0.000 0.824 190 S HN 1.993 nan 8.310 nan 0.000 0.497 191 A N 0.587 123.119 122.820 -0.481 0.000 2.594 191 A HA 0.680 5.022 4.320 0.035 0.000 0.296 191 A C -1.908 175.527 177.584 -0.249 0.000 1.061 191 A CA -0.677 51.295 52.037 -0.108 0.000 0.689 191 A CB 0.564 19.593 19.000 0.048 0.000 1.280 191 A HN 0.196 nan 8.150 nan 0.000 0.406 192 F N 1.898 121.861 119.950 0.021 0.000 2.411 192 F HA 0.554 5.103 4.527 0.037 0.000 0.352 192 F C -1.930 173.861 175.800 -0.015 0.000 1.123 192 F CA -2.236 55.689 58.000 -0.126 0.000 1.044 192 F CB 1.277 39.992 39.000 -0.475 0.000 1.135 192 F HN 0.272 nan 8.300 nan 0.000 0.461 193 P HA 0.204 nan 4.420 nan 0.000 0.269 193 P C 0.802 178.174 177.300 0.119 0.000 1.215 193 P CA 0.188 63.371 63.100 0.138 0.000 0.780 193 P CB 0.495 32.259 31.700 0.106 0.000 0.898 194 E N 2.199 122.463 120.200 0.107 0.000 2.097 194 E HA -0.273 4.098 4.350 0.035 0.000 0.196 194 E C 1.659 178.284 176.600 0.041 0.000 1.000 194 E CA 1.745 58.194 56.400 0.081 0.000 0.804 194 E CB -1.224 28.521 29.700 0.074 0.000 0.740 194 E HN 0.725 nan 8.360 nan 0.000 0.454 195 Q N 0.058 119.892 119.800 0.056 0.000 2.436 195 Q HA 0.021 4.382 4.340 0.035 0.000 0.209 195 Q C 1.900 177.953 176.000 0.088 0.000 0.965 195 Q CA 1.643 57.482 55.803 0.061 0.000 0.910 195 Q CB -0.233 28.558 28.738 0.088 0.000 0.980 195 Q HN 0.446 nan 8.270 nan 0.000 0.491 196 S N 0.779 116.517 115.700 0.063 0.000 2.528 196 S HA 0.185 4.676 4.470 0.035 0.000 0.219 196 S C 1.870 176.318 174.600 -0.253 0.000 0.985 196 S CA -0.049 58.165 58.200 0.022 0.000 0.914 196 S CB -0.034 63.185 63.200 0.033 0.000 0.776 196 S HN 0.292 nan 8.310 nan 0.000 0.526 197 L N 1.940 123.021 121.223 -0.237 0.000 2.131 197 L HA -0.206 4.155 4.340 0.035 0.000 0.210 197 L C 2.815 179.478 176.870 -0.344 0.000 1.092 197 L CA 1.345 55.995 54.840 -0.316 0.000 0.759 197 L CB -0.756 41.216 42.059 -0.145 0.000 0.903 197 L HN 0.490 nan 8.230 nan 0.000 0.435 198 Q N -0.368 119.208 119.800 -0.373 0.000 2.234 198 Q HA -0.237 4.124 4.340 0.035 0.000 0.206 198 Q C 1.738 177.403 176.000 -0.559 0.000 0.980 198 Q CA 1.931 57.453 55.803 -0.468 0.000 0.869 198 Q CB -0.540 27.860 28.738 -0.564 0.000 0.912 198 Q HN 0.516 nan 8.270 nan 0.000 0.436 199 Y N 0.931 121.006 120.300 -0.376 0.000 2.475 199 Y HA 0.104 4.675 4.550 0.035 0.000 0.289 199 Y C 2.060 177.684 175.900 -0.461 0.000 1.121 199 Y CA 0.602 58.453 58.100 -0.416 0.000 1.257 199 Y CB 0.134 38.245 38.460 -0.581 0.000 1.026 199 Y HN 0.273 nan 8.280 nan 0.000 0.555 200 I N -1.187 119.107 120.570 -0.460 0.000 3.708 200 I HA 0.145 4.336 4.170 0.035 0.000 0.302 200 I C 0.683 176.648 176.117 -0.253 0.000 1.255 200 I CA -0.299 60.743 61.300 -0.430 0.000 1.362 200 I CB -0.100 37.443 38.000 -0.762 0.000 1.100 200 I HN -0.134 nan 8.210 nan 0.000 0.434 201 K N 1.852 122.119 120.400 -0.222 0.000 2.202 201 K HA 0.083 4.425 4.320 0.035 0.000 0.264 201 K C -0.412 176.135 176.600 -0.088 0.000 1.010 201 K CA -0.077 56.136 56.287 -0.124 0.000 0.940 201 K CB 0.419 32.854 32.500 -0.109 0.000 0.983 201 K HN 0.115 nan 8.250 nan 0.000 0.475 202 D N -0.817 119.552 120.400 -0.051 0.000 2.772 202 D HA -0.189 4.472 4.640 0.035 0.000 0.233 202 D C -0.349 175.933 176.300 -0.030 0.000 1.143 202 D CA 1.388 55.366 54.000 -0.037 0.000 0.700 202 D CB -1.521 39.253 40.800 -0.043 0.000 1.076 202 D HN 0.777 nan 8.370 nan 0.000 0.430 203 A N 0.151 122.955 122.820 -0.026 0.000 2.371 203 A HA 0.283 4.624 4.320 0.035 0.000 0.257 203 A C 1.272 178.847 177.584 -0.016 0.000 1.089 203 A CA -0.168 51.858 52.037 -0.019 0.000 0.794 203 A CB 0.666 19.657 19.000 -0.014 0.000 1.029 203 A HN -0.066 nan 8.150 nan 0.000 0.488 204 D N 0.075 120.464 120.400 -0.019 0.000 2.117 204 D HA 0.010 4.671 4.640 0.035 0.000 0.198 204 D C 0.207 176.469 176.300 -0.063 0.000 0.982 204 D CA 1.661 55.644 54.000 -0.029 0.000 0.828 204 D CB -0.021 40.770 40.800 -0.016 0.000 0.967 204 D HN 0.220 nan 8.370 nan 0.000 0.464 205 V N 1.281 121.146 119.914 -0.082 0.000 2.569 205 V HA 0.267 4.408 4.120 0.035 0.000 0.301 205 V C -0.872 175.190 176.094 -0.053 0.000 1.044 205 V CA -0.988 61.234 62.300 -0.129 0.000 0.874 205 V CB 2.461 34.105 31.823 -0.298 0.000 1.002 205 V HN -0.083 nan 8.190 nan 0.000 0.424 206 L N 6.773 127.986 121.223 -0.016 0.000 2.280 206 L HA 0.650 5.011 4.340 0.035 0.000 0.287 206 L C -0.528 176.381 176.870 0.065 0.000 1.023 206 L CA 0.131 54.994 54.840 0.038 0.000 0.819 206 L CB 0.981 43.066 42.059 0.042 0.000 1.212 206 L HN 0.567 nan 8.230 nan 0.000 0.420 207 I N 6.942 127.587 120.570 0.125 0.000 2.307 207 I HA 0.401 4.592 4.170 0.035 0.000 0.289 207 I C -0.369 175.826 176.117 0.131 0.000 1.021 207 I CA -0.146 61.255 61.300 0.169 0.000 1.224 207 I CB 1.135 39.328 38.000 0.322 0.000 1.376 207 I HN 0.571 nan 8.210 nan 0.000 0.470 208 I N 4.761 125.402 120.570 0.118 0.000 2.582 208 I HA 0.564 4.755 4.170 0.035 0.000 0.292 208 I C 0.417 176.614 176.117 0.133 0.000 1.066 208 I CA -0.491 60.893 61.300 0.140 0.000 1.053 208 I CB 1.771 39.896 38.000 0.208 0.000 1.241 208 I HN 0.589 nan 8.210 nan 0.000 0.421 209 G N 5.509 114.375 108.800 0.111 0.000 2.365 209 G HA2 0.523 4.504 3.960 0.035 0.000 0.249 209 G HA3 0.523 4.504 3.960 0.035 0.000 0.249 209 G C -0.648 174.365 174.900 0.187 0.000 1.288 209 G CA -0.076 45.091 45.100 0.111 0.000 0.887 209 G HN 0.859 nan 8.290 nan 0.000 0.524 210 A N 2.825 125.731 122.820 0.142 0.000 2.457 210 A HA 0.512 4.854 4.320 0.035 0.000 0.283 210 A C 0.553 178.174 177.584 0.061 0.000 1.166 210 A CA -0.559 51.554 52.037 0.126 0.000 0.740 210 A CB 1.257 20.307 19.000 0.084 0.000 1.181 210 A HN 0.813 nan 8.150 nan 0.000 0.446 211 L N 1.926 123.173 121.223 0.041 0.000 2.049 211 L HA 0.144 4.506 4.340 0.035 0.000 0.203 211 L C 0.977 177.848 176.870 0.000 0.000 1.074 211 L CA 2.514 57.336 54.840 -0.031 0.000 0.749 211 L CB -0.203 41.755 42.059 -0.169 0.000 0.907 211 L HN 0.881 nan 8.230 nan 0.000 0.439 212 Q N -5.211 114.581 119.800 -0.013 0.000 2.869 212 Q HA 0.096 4.458 4.340 0.035 0.000 0.322 212 Q C 0.028 175.973 176.000 -0.091 0.000 0.832 212 Q CA -0.595 55.169 55.803 -0.065 0.000 0.791 212 Q CB 0.265 29.062 28.738 0.097 0.000 1.412 212 Q HN -0.034 nan 8.270 nan 0.000 0.483 213 Y N 0.002 120.362 120.300 0.100 0.000 2.314 213 Y HA 0.200 4.767 4.550 0.029 0.000 0.294 213 Y C 0.826 176.782 175.900 0.093 0.000 1.119 213 Y CA 0.515 58.665 58.100 0.083 0.000 1.179 213 Y CB 0.345 38.843 38.460 0.062 0.000 1.025 213 Y HN 0.145 nan 8.280 nan 0.000 0.541 214 R N 1.175 121.830 120.500 0.259 0.000 2.531 214 R HA 0.240 4.601 4.340 0.035 0.000 0.273 214 R C -2.528 173.885 176.300 0.188 0.000 1.070 214 R CA -2.366 53.851 56.100 0.195 0.000 1.112 214 R CB -0.728 29.675 30.300 0.173 0.000 1.049 214 R HN -0.005 nan 8.270 nan 0.000 0.508 215 P HA 0.032 nan 4.420 nan 0.000 0.268 215 P C -0.447 176.975 177.300 0.203 0.000 1.208 215 P CA 0.504 63.704 63.100 0.167 0.000 0.777 215 P CB 0.476 32.245 31.700 0.114 0.000 0.875 216 H N 2.442 121.576 119.070 0.106 0.000 2.974 216 H HA 0.216 4.791 4.556 0.031 0.000 0.366 216 H C -2.041 173.323 175.328 0.060 0.000 1.155 216 H CA -1.905 54.202 56.048 0.097 0.000 1.186 216 H CB 2.323 32.172 29.762 0.146 0.000 1.799 216 H HN 0.193 nan 8.280 nan 0.000 0.541 217 P HA -0.079 nan 4.420 nan 0.000 0.223 217 P C 0.756 178.063 177.300 0.010 0.000 1.151 217 P CA 0.992 64.050 63.100 -0.070 0.000 0.787 217 P CB 0.374 31.974 31.700 -0.166 0.000 0.788 218 S N -2.987 112.842 115.700 0.215 0.000 2.701 218 S HA 0.151 4.643 4.470 0.035 0.000 0.242 218 S C 0.408 174.780 174.600 -0.379 0.000 1.025 218 S CA -0.545 57.584 58.200 -0.118 0.000 1.016 218 S CB -0.330 62.677 63.200 -0.322 0.000 0.977 218 S HN 0.127 nan 8.310 nan 0.000 0.546 219 H N 0.069 119.161 119.070 0.037 0.000 2.930 219 H HA 0.390 4.968 4.556 0.037 0.000 0.371 219 H C -1.235 174.062 175.328 -0.051 0.000 1.169 219 H CA -0.872 55.082 56.048 -0.156 0.000 1.157 219 H CB 0.926 30.569 29.762 -0.198 0.000 1.789 219 H HN 0.124 nan 8.280 nan 0.000 0.547 220 F N 1.779 121.781 119.950 0.085 0.000 2.563 220 F HA -0.005 4.543 4.527 0.034 0.000 0.363 220 F C 1.616 177.475 175.800 0.098 0.000 1.123 220 F CA -0.216 57.833 58.000 0.082 0.000 1.307 220 F CB 0.321 39.356 39.000 0.060 0.000 1.115 220 F HN 0.394 nan 8.300 nan 0.000 0.592 221 S N 3.212 119.098 115.700 0.310 0.000 2.608 221 S HA 0.143 4.635 4.470 0.035 0.000 0.261 221 S C 1.122 175.814 174.600 0.153 0.000 1.314 221 S CA -0.809 57.510 58.200 0.197 0.000 0.992 221 S CB 0.673 63.981 63.200 0.180 0.000 0.935 221 S HN 0.667 nan 8.310 nan 0.000 0.564 222 L N 2.126 123.401 121.223 0.086 0.000 2.013 222 L HA 0.072 4.433 4.340 0.035 0.000 0.212 222 L C 2.392 179.305 176.870 0.072 0.000 1.073 222 L CA 2.591 57.466 54.840 0.057 0.000 0.753 222 L CB -1.506 40.558 42.059 0.008 0.000 0.890 222 L HN 0.968 nan 8.230 nan 0.000 0.432 223 G N -1.480 107.378 108.800 0.097 0.000 2.422 223 G HA2 -0.237 3.744 3.960 0.035 0.000 0.218 223 G HA3 -0.237 3.744 3.960 0.035 0.000 0.218 223 G C 1.442 176.345 174.900 0.005 0.000 1.146 223 G CA 0.787 45.920 45.100 0.056 0.000 0.769 223 G HN 0.549 nan 8.290 nan 0.000 0.547 224 E N 0.455 120.667 120.200 0.020 0.000 2.072 224 E HA 0.000 4.372 4.350 0.035 0.000 0.191 224 E C 2.916 179.395 176.600 -0.202 0.000 0.985 224 E CA 0.730 57.090 56.400 -0.067 0.000 0.801 224 E CB -0.160 29.579 29.700 0.066 0.000 0.750 224 E HN 0.405 nan 8.360 nan 0.000 0.452 225 A N 1.104 123.852 122.820 -0.121 0.000 1.933 225 A HA -0.149 4.192 4.320 0.035 0.000 0.218 225 A C 2.170 179.745 177.584 -0.014 0.000 1.175 225 A CA 0.997 52.976 52.037 -0.096 0.000 0.628 225 A CB -0.570 18.468 19.000 0.065 0.000 0.814 225 A HN 0.130 nan 8.150 nan 0.000 0.444 226 L N -0.771 120.443 121.223 -0.016 0.000 2.093 226 L HA -0.203 4.158 4.340 0.035 0.000 0.208 226 L C 2.573 179.425 176.870 -0.031 0.000 1.085 226 L CA 1.569 56.401 54.840 -0.013 0.000 0.755 226 L CB -0.619 41.434 42.059 -0.010 0.000 0.904 226 L HN 0.476 nan 8.230 nan 0.000 0.435 227 E N -0.621 119.523 120.200 -0.092 0.000 2.058 227 E HA -0.256 4.115 4.350 0.035 0.000 0.194 227 E C 2.053 178.530 176.600 -0.204 0.000 0.997 227 E CA 1.724 58.014 56.400 -0.183 0.000 0.801 227 E CB -0.218 29.308 29.700 -0.288 0.000 0.746 227 E HN 0.473 nan 8.360 nan 0.000 0.450 228 W N 0.883 122.104 121.300 -0.132 0.000 2.358 228 W HA -0.116 4.564 4.660 0.034 0.000 0.303 228 W C 2.138 178.640 176.519 -0.029 0.000 1.208 228 W CA 0.443 57.742 57.345 -0.077 0.000 1.274 228 W CB -0.156 29.243 29.460 -0.102 0.000 1.138 228 W HN 0.028 nan 8.180 nan 0.000 0.515 229 I N 0.538 121.224 120.570 0.194 0.000 2.208 229 I HA -0.323 3.869 4.170 0.035 0.000 0.245 229 I C 2.781 178.974 176.117 0.126 0.000 1.097 229 I CA 1.923 63.305 61.300 0.136 0.000 1.363 229 I CB -1.206 36.831 38.000 0.061 0.000 1.051 229 I HN 0.170 nan 8.210 nan 0.000 0.413 230 E N 1.504 121.749 120.200 0.076 0.000 2.077 230 E HA -0.264 4.107 4.350 0.035 0.000 0.193 230 E C 2.104 178.725 176.600 0.034 0.000 0.989 230 E CA 1.660 58.091 56.400 0.052 0.000 0.800 230 E CB -0.648 29.053 29.700 0.001 0.000 0.746 230 E HN 0.546 nan 8.360 nan 0.000 0.452 231 K N -0.658 119.755 120.400 0.022 0.000 2.155 231 K HA 0.143 4.484 4.320 0.035 0.000 0.203 231 K C 2.175 178.829 176.600 0.090 0.000 1.052 231 K CA 1.167 57.470 56.287 0.027 0.000 0.948 231 K CB 0.016 32.498 32.500 -0.030 0.000 0.728 231 K HN 0.320 nan 8.250 nan 0.000 0.448 232 L N 0.500 121.806 121.223 0.139 0.000 2.567 232 L HA 0.079 4.440 4.340 0.035 0.000 0.225 232 L C 0.191 177.090 176.870 0.049 0.000 1.119 232 L CA -0.142 54.754 54.840 0.092 0.000 0.871 232 L CB 0.060 42.173 42.059 0.091 0.000 1.036 232 L HN -0.014 nan 8.230 nan 0.000 0.459 233 S N 0.194 115.932 115.700 0.064 0.000 3.477 233 S HA -0.095 4.396 4.470 0.035 0.000 0.371 233 S C -2.032 172.594 174.600 0.043 0.000 0.965 233 S CA -0.111 58.117 58.200 0.046 0.000 1.239 233 S CB -1.630 61.573 63.200 0.006 0.000 0.918 233 S HN 0.327 nan 8.310 nan 0.000 0.498 234 P HA 0.190 nan 4.420 nan 0.000 0.272 234 P C 0.862 178.219 177.300 0.095 0.000 1.223 234 P CA -0.415 62.723 63.100 0.063 0.000 0.784 234 P CB 0.750 32.489 31.700 0.064 0.000 0.923 235 K N 1.296 121.721 120.400 0.043 0.000 2.097 235 K HA -0.017 4.324 4.320 0.035 0.000 0.205 235 K C 0.936 177.596 176.600 0.101 0.000 1.050 235 K CA 1.397 57.705 56.287 0.036 0.000 0.938 235 K CB 0.008 32.506 32.500 -0.003 0.000 0.718 235 K HN 0.491 nan 8.250 nan 0.000 0.442 236 R N -0.793 119.743 120.500 0.059 0.000 2.673 236 R HA 0.540 4.901 4.340 0.035 0.000 0.281 236 R C -1.109 175.179 176.300 -0.019 0.000 0.991 236 R CA -0.599 55.517 56.100 0.026 0.000 0.896 236 R CB 2.232 32.485 30.300 -0.078 0.000 1.201 236 R HN 0.024 nan 8.270 nan 0.000 0.457 237 A N 3.099 125.884 122.820 -0.060 0.000 2.365 237 A HA 0.803 5.144 4.320 0.035 0.000 0.318 237 A C -0.657 176.896 177.584 -0.052 0.000 1.091 237 A CA -0.690 51.314 52.037 -0.056 0.000 0.763 237 A CB 1.134 20.093 19.000 -0.069 0.000 1.248 237 A HN 0.612 nan 8.150 nan 0.000 0.442 238 I N 2.486 123.053 120.570 -0.006 0.000 2.466 238 I HA 0.291 4.482 4.170 0.035 0.000 0.289 238 I C -0.766 175.391 176.117 0.067 0.000 1.026 238 I CA -0.389 60.928 61.300 0.028 0.000 1.078 238 I CB 1.806 39.833 38.000 0.045 0.000 1.249 238 I HN 0.516 nan 8.210 nan 0.000 0.429 239 L N 5.364 126.626 121.223 0.065 0.000 2.326 239 L HA 0.517 4.878 4.340 0.035 0.000 0.278 239 L C 0.338 177.278 176.870 0.116 0.000 1.092 239 L CA 0.091 54.981 54.840 0.083 0.000 0.810 239 L CB 1.278 43.369 42.059 0.053 0.000 1.153 239 L HN 0.593 nan 8.230 nan 0.000 0.439 240 T N -0.240 114.393 114.554 0.132 0.000 2.742 240 T HA 0.279 4.650 4.350 0.035 0.000 0.282 240 T C 0.034 174.846 174.700 0.186 0.000 1.025 240 T CA -0.274 61.922 62.100 0.160 0.000 1.020 240 T CB 0.725 69.714 68.868 0.201 0.000 1.317 240 T HN 0.776 nan 8.240 nan 0.000 0.538 241 H N 0.627 119.735 119.070 0.062 0.000 2.791 241 H HA -0.121 4.456 4.556 0.035 0.000 0.302 241 H C -0.574 174.732 175.328 -0.037 0.000 1.198 241 H CA 0.766 56.820 56.048 0.010 0.000 1.145 241 H CB -1.160 28.600 29.762 -0.003 0.000 1.385 241 H HN 0.470 nan 8.280 nan 0.000 0.409 242 M N 1.417 121.052 119.600 0.060 0.000 2.120 242 M HA 0.145 4.646 4.480 0.035 0.000 0.354 242 M C 0.832 177.175 176.300 0.072 0.000 1.287 242 M CA -0.122 55.213 55.300 0.060 0.000 1.103 242 M CB 1.117 33.758 32.600 0.069 0.000 1.623 242 M HN 0.207 nan 8.290 nan 0.000 0.471 243 H N 1.901 120.938 119.070 -0.055 0.000 2.490 243 H HA 0.226 4.806 4.556 0.039 0.000 0.354 243 H C 0.966 176.287 175.328 -0.012 0.000 1.365 243 H CA -0.478 55.538 56.048 -0.052 0.000 1.413 243 H CB 1.069 30.795 29.762 -0.060 0.000 1.631 243 H HN 0.485 nan 8.280 nan 0.000 0.607 244 V N -0.713 118.967 119.914 -0.388 0.000 2.828 244 V HA -0.017 4.124 4.120 0.035 0.000 0.260 244 V C -1.445 174.575 176.094 -0.123 0.000 1.101 244 V CA 1.102 63.252 62.300 -0.248 0.000 1.123 244 V CB -1.629 30.006 31.823 -0.313 0.000 0.704 244 V HN 0.549 nan 8.190 nan 0.000 0.493 245 P HA 0.092 nan 4.420 nan 0.000 0.229 245 P C 0.484 177.811 177.300 0.046 0.000 1.160 245 P CA 0.932 64.046 63.100 0.023 0.000 0.777 245 P CB -0.044 31.699 31.700 0.072 0.000 0.814 246 L N 0.497 121.697 121.223 -0.037 0.000 2.270 246 L HA 0.293 4.654 4.340 0.035 0.000 0.286 246 L C 0.171 177.078 176.870 0.061 0.000 1.059 246 L CA -0.771 54.029 54.840 -0.066 0.000 0.839 246 L CB 0.364 42.341 42.059 -0.138 0.000 1.221 246 L HN -0.128 nan 8.230 nan 0.000 0.431 247 D N 0.933 121.399 120.400 0.110 0.000 2.264 247 D HA 0.006 4.667 4.640 0.035 0.000 0.250 247 D C 0.815 177.206 176.300 0.153 0.000 1.113 247 D CA -0.184 53.904 54.000 0.146 0.000 0.871 247 D CB 0.960 41.839 40.800 0.132 0.000 1.167 247 D HN 0.343 nan 8.370 nan 0.000 0.447 248 Y N 3.185 123.530 120.300 0.075 0.000 2.081 248 Y HA -0.259 4.311 4.550 0.033 0.000 0.280 248 Y C 1.927 177.861 175.900 0.056 0.000 1.163 248 Y CA 2.185 60.328 58.100 0.071 0.000 1.135 248 Y CB 0.016 38.519 38.460 0.072 0.000 0.970 248 Y HN 0.602 nan 8.280 nan 0.000 0.498 249 E N -0.801 119.505 120.200 0.176 0.000 2.077 249 E HA -0.161 4.210 4.350 0.035 0.000 0.193 249 E C 2.165 178.762 176.600 -0.005 0.000 0.989 249 E CA 2.079 58.519 56.400 0.066 0.000 0.800 249 E CB -0.280 29.484 29.700 0.106 0.000 0.746 249 E HN 0.503 nan 8.360 nan 0.000 0.452 250 T N -0.455 114.120 114.554 0.035 0.000 2.708 250 T HA -0.124 4.247 4.350 0.035 0.000 0.266 250 T C 1.888 176.604 174.700 0.027 0.000 1.037 250 T CA 1.373 63.501 62.100 0.046 0.000 1.146 250 T CB -0.282 68.647 68.868 0.102 0.000 0.865 250 T HN -0.003 nan 8.240 nan 0.000 0.435 251 V N 1.635 121.553 119.914 0.006 0.000 2.427 251 V HA -0.135 4.006 4.120 0.035 0.000 0.248 251 V C 2.612 178.644 176.094 -0.103 0.000 1.051 251 V CA 1.164 63.452 62.300 -0.021 0.000 1.048 251 V CB -0.585 31.210 31.823 -0.047 0.000 0.666 251 V HN 0.414 nan 8.190 nan 0.000 0.456 252 M N -0.312 119.165 119.600 -0.205 0.000 2.082 252 M HA -0.204 4.297 4.480 0.035 0.000 0.258 252 M C 2.366 178.587 176.300 -0.131 0.000 1.069 252 M CA 1.931 57.101 55.300 -0.217 0.000 1.102 252 M CB -1.067 31.373 32.600 -0.267 0.000 1.336 252 M HN 0.298 nan 8.290 nan 0.000 0.404 253 R N -0.339 120.108 120.500 -0.088 0.000 2.115 253 R HA -0.118 4.243 4.340 0.035 0.000 0.230 253 R C 1.728 177.987 176.300 -0.068 0.000 1.111 253 R CA 1.028 57.087 56.100 -0.068 0.000 0.976 253 R CB -0.211 30.070 30.300 -0.032 0.000 0.870 253 R HN 0.549 nan 8.270 nan 0.000 0.445 254 E N 0.140 120.315 120.200 -0.041 0.000 2.481 254 E HA -0.034 4.337 4.350 0.035 0.000 0.195 254 E C 0.141 176.722 176.600 -0.032 0.000 1.047 254 E CA 0.575 56.966 56.400 -0.015 0.000 0.867 254 E CB 0.440 30.172 29.700 0.054 0.000 0.858 254 E HN 0.302 nan 8.360 nan 0.000 0.513 255 T N -1.464 113.046 114.554 -0.074 0.000 2.924 255 T HA 0.474 4.846 4.350 0.035 0.000 0.291 255 T C -2.707 171.914 174.700 -0.131 0.000 1.045 255 T CA -2.464 59.584 62.100 -0.086 0.000 1.015 255 T CB 1.795 70.608 68.868 -0.092 0.000 1.103 255 T HN -0.311 nan 8.240 nan 0.000 0.496 256 P HA 0.213 nan 4.420 nan 0.000 0.270 256 P C 0.463 177.717 177.300 -0.077 0.000 1.227 256 P CA -0.195 62.872 63.100 -0.055 0.000 0.788 256 P CB 0.276 32.020 31.700 0.073 0.000 0.926 257 H N -0.334 118.801 119.070 0.108 0.000 2.387 257 H HA -0.173 4.405 4.556 0.036 0.000 0.299 257 H C 1.697 177.082 175.328 0.095 0.000 1.099 257 H CA 1.890 57.990 56.048 0.087 0.000 1.315 257 H CB -0.331 29.478 29.762 0.079 0.000 1.380 257 H HN 0.566 nan 8.280 nan 0.000 0.513 258 H N -0.713 118.414 119.070 0.095 0.000 2.543 258 H HA 0.187 4.765 4.556 0.036 0.000 0.269 258 H C -0.188 175.149 175.328 0.015 0.000 1.005 258 H CA 0.171 56.246 56.048 0.044 0.000 1.146 258 H CB -0.575 29.204 29.762 0.028 0.000 1.353 258 H HN 0.067 nan 8.280 nan 0.000 0.595 259 V N 1.675 121.414 119.914 -0.292 0.000 2.495 259 V HA 0.326 4.467 4.120 0.035 0.000 0.298 259 V C -0.309 175.710 176.094 -0.124 0.000 1.031 259 V CA -0.808 61.339 62.300 -0.254 0.000 0.871 259 V CB 2.291 33.930 31.823 -0.307 0.000 0.988 259 V HN 0.295 nan 8.190 nan 0.000 0.432 260 E N 5.189 125.343 120.200 -0.077 0.000 2.340 260 E HA 0.434 4.806 4.350 0.035 0.000 0.273 260 E C -2.840 173.744 176.600 -0.026 0.000 0.891 260 E CA -2.092 54.274 56.400 -0.057 0.000 0.757 260 E CB 3.038 32.743 29.700 0.008 0.000 1.231 260 E HN 0.409 nan 8.360 nan 0.000 0.439 261 P HA -0.010 nan 4.420 nan 0.000 0.268 261 P C 0.033 177.465 177.300 0.220 0.000 1.205 261 P CA 0.095 63.215 63.100 0.033 0.000 0.771 261 P CB 0.577 32.242 31.700 -0.059 0.000 0.858 262 G N 2.147 111.078 108.800 0.219 0.000 2.651 262 G HA2 0.468 4.449 3.960 0.035 0.000 0.260 262 G HA3 0.468 4.449 3.960 0.035 0.000 0.260 262 G C -1.055 174.075 174.900 0.383 0.000 1.216 262 G CA -0.361 44.869 45.100 0.217 0.000 0.913 262 G HN 0.638 nan 8.290 nan 0.000 0.535 263 Y N -2.538 117.882 120.300 0.199 0.000 2.581 263 Y HA 0.483 5.054 4.550 0.034 0.000 0.337 263 Y C -1.023 174.932 175.900 0.092 0.000 1.108 263 Y CA -1.863 56.302 58.100 0.109 0.000 1.033 263 Y CB 0.766 39.211 38.460 -0.025 0.000 1.318 263 Y HN 0.344 nan 8.280 nan 0.000 0.459 264 D N 1.512 122.033 120.400 0.201 0.000 2.458 264 D HA 0.385 5.046 4.640 0.035 0.000 0.243 264 D C 1.173 177.561 176.300 0.147 0.000 1.146 264 D CA 2.076 56.150 54.000 0.123 0.000 0.877 264 D CB 1.096 41.963 40.800 0.113 0.000 1.176 264 D HN 1.120 nan 8.370 nan 0.000 0.461 265 G N 1.948 110.785 108.800 0.062 0.000 2.176 265 G HA2 -0.286 3.695 3.960 0.035 0.000 0.253 265 G HA3 -0.286 3.695 3.960 0.035 0.000 0.253 265 G C 0.452 175.356 174.900 0.007 0.000 0.979 265 G CA -0.017 45.125 45.100 0.070 0.000 0.641 265 G HN 0.559 nan 8.290 nan 0.000 0.530 266 L N 1.073 122.138 121.223 -0.265 0.000 2.601 266 L HA 0.467 4.829 4.340 0.035 0.000 0.277 266 L C 0.697 177.541 176.870 -0.043 0.000 1.219 266 L CA 0.179 54.774 54.840 -0.408 0.000 0.915 266 L CB 0.313 41.912 42.059 -0.767 0.000 1.160 266 L HN 0.423 nan 8.230 nan 0.000 0.494 267 R N 5.467 126.013 120.500 0.077 0.000 2.621 267 R HA 0.614 4.975 4.340 0.035 0.000 0.284 267 R C -1.694 174.725 176.300 0.199 0.000 0.998 267 R CA -0.616 55.526 56.100 0.070 0.000 0.895 267 R CB 1.467 31.785 30.300 0.029 0.000 1.195 267 R HN 0.591 nan 8.270 nan 0.000 0.450 268 F N -0.327 119.675 119.950 0.087 0.000 2.645 268 F HA 0.578 5.126 4.527 0.035 0.000 0.310 268 F C -1.388 174.490 175.800 0.131 0.000 1.102 268 F CA -1.039 57.016 58.000 0.092 0.000 0.952 268 F CB 1.588 40.636 39.000 0.080 0.000 1.326 268 F HN 0.393 nan 8.300 nan 0.000 0.456 269 E N 1.478 121.829 120.200 0.251 0.000 2.227 269 E HA 0.672 5.044 4.350 0.035 0.000 0.268 269 E C -1.261 175.503 176.600 0.273 0.000 0.907 269 E CA -1.327 55.168 56.400 0.159 0.000 0.786 269 E CB 3.058 32.791 29.700 0.057 0.000 1.191 269 E HN 0.705 nan 8.360 nan 0.000 0.411 270 V N -1.526 118.534 119.914 0.243 0.000 3.040 270 V HA 0.854 4.995 4.120 0.035 0.000 0.312 270 V C -0.199 175.974 176.094 0.131 0.000 1.115 270 V CA -1.180 61.249 62.300 0.215 0.000 0.998 270 V CB 1.494 33.489 31.823 0.286 0.000 1.042 270 V HN 0.797 nan 8.190 nan 0.000 0.433 271 A N 1.617 124.494 122.820 0.095 0.000 2.483 271 A HA 0.686 5.028 4.320 0.035 0.000 0.238 271 A C 0.003 177.622 177.584 0.058 0.000 1.070 271 A CA 0.547 52.621 52.037 0.061 0.000 0.770 271 A CB 0.693 19.720 19.000 0.045 0.000 1.008 271 A HN 2.080 nan 8.150 nan 0.000 0.497 272 V N 0.000 119.936 119.914 0.036 0.000 2.409 272 V HA 0.000 4.141 4.120 0.035 0.000 0.244 272 V CA 0.000 62.312 62.300 0.019 0.000 1.235 272 V CB 0.000 31.825 31.823 0.003 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556