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 1y7l_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIYADNSYSI GNTPLVRLKH FGHNGNVVVK IEGRNPSYSV XCRIGANMVW DATA SEQUENCE QAEKDGTLTK GKEIVDATSG NTGIALAYVA AARGYKITLT MPETMSLERK DATA SEQUENCE RLLCGLGVNL VLTEGAKGMK GAIAKAEEIV ASDPSRYVML KQFENPANPQ DATA SEQUENCE IHRETTGPEI WKDTDGKVDV VVAGVGTGGS ITGISRAIKL DFGKQITSVA DATA SEQUENCE VEPVESPVIS QTLAGEEVKP GPHKIQGIGA GFIPKNLDLS IIDRVETVDS DATA SEQUENCE DTALATARRL MAEEGILAGI SSGAAVAAAD RLAKLPEFAD KLIVVILPSA DATA SEQUENCE SERYLSTALF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.335 177.584 -0.415 0.000 1.274 2 A CA 0.000 51.856 52.037 -0.302 0.000 0.836 2 A CB 0.000 18.874 19.000 -0.210 0.000 0.831 3 I N 1.567 121.916 120.570 -0.368 0.000 2.382 3 I HA 0.378 4.552 4.170 0.006 0.000 0.286 3 I C -0.702 175.232 176.117 -0.305 0.000 1.002 3 I CA -0.889 60.244 61.300 -0.279 0.000 1.135 3 I CB 1.127 39.051 38.000 -0.125 0.000 1.288 3 I HN 0.419 nan 8.210 nan 0.000 0.448 4 Y N 4.162 124.472 120.300 0.018 0.000 2.359 4 Y HA 0.190 4.744 4.550 0.007 0.000 0.330 4 Y C 1.401 177.323 175.900 0.036 0.000 1.143 4 Y CA -0.140 57.978 58.100 0.031 0.000 1.318 4 Y CB 1.021 39.569 38.460 0.145 0.000 1.234 4 Y HN 0.682 nan 8.280 nan 0.000 0.522 5 A N 2.063 124.943 122.820 0.100 0.000 2.019 5 A HA -0.055 4.269 4.320 0.006 0.000 0.219 5 A C 0.201 177.933 177.584 0.246 0.000 1.164 5 A CA 1.888 53.979 52.037 0.091 0.000 0.644 5 A CB -0.700 18.268 19.000 -0.053 0.000 0.805 5 A HN 0.877 nan 8.150 nan 0.000 0.449 6 D N -5.308 115.351 120.400 0.431 0.000 2.639 6 D HA 0.186 4.830 4.640 0.006 0.000 0.271 6 D C -0.060 176.462 176.300 0.371 0.000 1.254 6 D CA -0.539 53.671 54.000 0.350 0.000 0.810 6 D CB -0.049 40.931 40.800 0.299 0.000 1.351 6 D HN -0.181 nan 8.370 nan 0.000 0.427 7 N N -0.630 118.233 118.700 0.272 0.000 2.453 7 N HA -0.135 4.609 4.740 0.006 0.000 0.183 7 N C 1.373 177.083 175.510 0.333 0.000 1.041 7 N CA 1.452 54.664 53.050 0.271 0.000 0.900 7 N CB -0.078 38.563 38.487 0.256 0.000 0.961 7 N HN 0.447 nan 8.380 nan 0.000 0.443 8 S N -1.366 114.455 115.700 0.202 0.000 2.453 8 S HA -0.091 4.383 4.470 0.006 0.000 0.231 8 S C 1.530 176.214 174.600 0.141 0.000 1.005 8 S CA 0.490 58.680 58.200 -0.017 0.000 0.949 8 S CB -0.596 62.431 63.200 -0.289 0.000 0.774 8 S HN 0.356 nan 8.310 nan 0.000 0.510 9 Y N 2.733 123.216 120.300 0.305 0.000 2.546 9 Y HA 0.199 4.753 4.550 0.007 0.000 0.287 9 Y C 2.546 178.264 175.900 -0.304 0.000 1.158 9 Y CA 0.428 58.657 58.100 0.215 0.000 1.307 9 Y CB -0.181 38.428 38.460 0.247 0.000 1.036 9 Y HN 0.504 nan 8.280 nan 0.000 0.532 10 S N 0.335 115.837 115.700 -0.329 0.000 2.671 10 S HA 0.112 4.586 4.470 0.006 0.000 0.220 10 S C 0.577 175.012 174.600 -0.275 0.000 0.951 10 S CA -0.603 57.154 58.200 -0.739 0.000 0.932 10 S CB -1.677 61.242 63.200 -0.468 0.000 0.777 10 S HN 0.376 nan 8.310 nan 0.000 0.508 11 I N -0.615 119.906 120.570 -0.081 0.000 2.993 11 I HA 0.605 4.779 4.170 0.006 0.000 0.286 11 I C 1.166 177.284 176.117 0.001 0.000 1.215 11 I CA 0.162 61.455 61.300 -0.012 0.000 1.393 11 I CB -0.569 37.444 38.000 0.021 0.000 1.371 11 I HN 0.401 nan 8.210 nan 0.000 0.602 12 G N 3.953 112.760 108.800 0.013 0.000 2.562 12 G HA2 -0.350 3.613 3.960 0.006 0.000 0.250 12 G HA3 -0.350 3.613 3.960 0.006 0.000 0.250 12 G C 0.109 175.036 174.900 0.046 0.000 1.269 12 G CA 0.276 45.400 45.100 0.040 0.000 0.919 12 G HN 1.352 nan 8.290 nan 0.000 0.574 13 N N -0.330 118.410 118.700 0.066 0.000 2.727 13 N HA -0.182 4.562 4.740 0.006 0.000 0.249 13 N C 0.440 175.983 175.510 0.055 0.000 1.048 13 N CA 1.268 54.359 53.050 0.069 0.000 0.714 13 N CB -1.160 37.377 38.487 0.084 0.000 0.959 13 N HN 1.371 nan 8.380 nan 0.000 0.544 14 T N -1.662 112.922 114.554 0.050 0.000 2.913 14 T HA 0.469 4.823 4.350 0.006 0.000 0.297 14 T C -1.953 172.768 174.700 0.036 0.000 1.029 14 T CA -1.367 60.758 62.100 0.041 0.000 1.104 14 T CB 1.734 70.626 68.868 0.040 0.000 0.964 14 T HN -0.051 nan 8.240 nan 0.000 0.532 15 P HA 0.372 nan 4.420 nan 0.000 0.277 15 P C -0.861 176.448 177.300 0.015 0.000 1.240 15 P CA -0.722 62.391 63.100 0.022 0.000 0.798 15 P CB 0.890 32.602 31.700 0.021 0.000 0.979 16 L N 2.023 123.251 121.223 0.008 0.000 2.296 16 L HA 0.481 4.825 4.340 0.006 0.000 0.286 16 L C -0.148 176.721 176.870 -0.000 0.000 1.023 16 L CA -1.023 53.817 54.840 0.001 0.000 0.812 16 L CB 1.833 43.889 42.059 -0.006 0.000 1.223 16 L HN 0.116 nan 8.230 nan 0.000 0.421 17 V N 3.646 123.560 119.914 -0.001 0.000 2.588 17 V HA 0.398 4.522 4.120 0.006 0.000 0.304 17 V C 0.048 176.143 176.094 0.002 0.000 1.042 17 V CA -0.761 61.541 62.300 0.003 0.000 0.877 17 V CB 2.139 33.968 31.823 0.010 0.000 0.996 17 V HN 0.694 nan 8.190 nan 0.000 0.425 18 R N 3.825 124.326 120.500 0.002 0.000 2.389 18 R HA 0.475 4.819 4.340 0.006 0.000 0.295 18 R C -0.771 175.541 176.300 0.020 0.000 1.075 18 R CA -0.389 55.713 56.100 0.004 0.000 1.005 18 R CB 0.489 30.785 30.300 -0.005 0.000 0.987 18 R HN 0.654 nan 8.270 nan 0.000 0.452 19 L N 5.108 126.354 121.223 0.039 0.000 2.371 19 L HA 0.174 4.518 4.340 0.006 0.000 0.272 19 L C 1.062 177.959 176.870 0.046 0.000 1.124 19 L CA 0.041 54.938 54.840 0.096 0.000 0.816 19 L CB 1.333 43.498 42.059 0.176 0.000 1.129 19 L HN 0.721 nan 8.230 nan 0.000 0.448 20 K N 0.362 120.748 120.400 -0.023 0.000 2.335 20 K HA 0.069 4.393 4.320 0.006 0.000 0.195 20 K C 0.620 176.909 176.600 -0.518 0.000 1.058 20 K CA 0.514 56.629 56.287 -0.286 0.000 0.988 20 K CB 0.355 32.608 32.500 -0.411 0.000 0.880 20 K HN 0.571 nan 8.250 nan 0.000 0.513 21 H N -1.131 117.960 119.070 0.034 0.000 2.486 21 H HA 0.269 4.829 4.556 0.007 0.000 0.284 21 H C -0.927 174.119 175.328 -0.470 0.000 1.103 21 H CA -0.264 55.672 56.048 -0.187 0.000 1.089 21 H CB 0.234 29.843 29.762 -0.256 0.000 1.603 21 H HN -0.091 nan 8.280 nan 0.000 0.557 22 F N -0.267 119.708 119.950 0.042 0.000 2.629 22 F HA 0.550 5.081 4.527 0.006 0.000 0.316 22 F C 0.941 176.754 175.800 0.021 0.000 1.081 22 F CA -0.333 57.688 58.000 0.034 0.000 0.954 22 F CB 1.655 40.671 39.000 0.027 0.000 1.337 22 F HN 0.253 nan 8.300 nan 0.000 0.474 23 G N 0.647 109.584 108.800 0.227 0.000 2.741 23 G HA2 -0.181 3.783 3.960 0.006 0.000 0.222 23 G HA3 -0.181 3.783 3.960 0.006 0.000 0.222 23 G C -1.430 173.573 174.900 0.171 0.000 1.364 23 G CA -0.462 44.733 45.100 0.160 0.000 0.866 23 G HN 1.159 nan 8.290 nan 0.000 0.555 24 H N 0.938 120.034 119.070 0.043 0.000 2.646 24 H HA 0.439 4.999 4.556 0.007 0.000 0.328 24 H C 0.784 176.125 175.328 0.022 0.000 0.998 24 H CA -0.294 55.773 56.048 0.030 0.000 1.225 24 H CB 0.281 30.069 29.762 0.042 0.000 1.457 24 H HN 0.666 nan 8.280 nan 0.000 0.505 25 N N 3.795 122.536 118.700 0.069 0.000 2.727 25 N HA -0.171 4.572 4.740 0.006 0.000 0.249 25 N C 0.902 176.378 175.510 -0.057 0.000 1.048 25 N CA 1.351 54.360 53.050 -0.068 0.000 0.714 25 N CB -1.394 36.943 38.487 -0.249 0.000 0.959 25 N HN 1.095 nan 8.380 nan 0.000 0.544 26 G N 0.346 109.139 108.800 -0.012 0.000 2.179 26 G HA2 -0.391 3.573 3.960 0.006 0.000 0.257 26 G HA3 -0.391 3.573 3.960 0.006 0.000 0.257 26 G C 0.801 175.696 174.900 -0.008 0.000 1.010 26 G CA 0.670 45.764 45.100 -0.011 0.000 0.736 26 G HN 0.761 nan 8.290 nan 0.000 0.513 27 N N -0.624 118.078 118.700 0.003 0.000 2.461 27 N HA 0.155 4.898 4.740 0.006 0.000 0.188 27 N C 0.317 175.838 175.510 0.019 0.000 1.134 27 N CA 0.732 53.787 53.050 0.009 0.000 0.878 27 N CB 0.314 38.814 38.487 0.021 0.000 0.972 27 N HN 0.396 nan 8.380 nan 0.000 0.456 28 V N 0.995 120.924 119.914 0.026 0.000 2.384 28 V HA 0.421 4.545 4.120 0.006 0.000 0.287 28 V C -0.417 175.679 176.094 0.003 0.000 1.020 28 V CA -0.889 61.419 62.300 0.013 0.000 0.850 28 V CB 1.790 33.632 31.823 0.031 0.000 0.987 28 V HN -0.095 nan 8.190 nan 0.000 0.436 29 V N 5.547 125.452 119.914 -0.014 0.000 2.604 29 V HA 0.593 4.717 4.120 0.006 0.000 0.305 29 V C -0.250 175.826 176.094 -0.028 0.000 1.043 29 V CA -0.685 61.605 62.300 -0.016 0.000 0.888 29 V CB 2.342 34.155 31.823 -0.015 0.000 0.995 29 V HN 0.745 nan 8.190 nan 0.000 0.429 30 V N 1.878 121.774 119.914 -0.030 0.000 2.630 30 V HA 0.688 4.812 4.120 0.006 0.000 0.305 30 V C -0.407 175.675 176.094 -0.020 0.000 1.046 30 V CA -0.968 61.309 62.300 -0.039 0.000 0.934 30 V CB 1.598 33.387 31.823 -0.058 0.000 1.003 30 V HN 0.860 nan 8.190 nan 0.000 0.451 31 K N 3.994 124.384 120.400 -0.017 0.000 2.316 31 K HA 0.574 4.898 4.320 0.006 0.000 0.267 31 K C -0.746 175.854 176.600 0.000 0.000 1.025 31 K CA -0.683 55.604 56.287 -0.001 0.000 0.896 31 K CB 1.052 33.558 32.500 0.009 0.000 1.124 31 K HN 0.835 nan 8.250 nan 0.000 0.451 32 I N 5.259 125.833 120.570 0.007 0.000 2.293 32 I HA 0.032 4.206 4.170 0.006 0.000 0.299 32 I C 0.839 176.970 176.117 0.023 0.000 1.153 32 I CA -0.215 61.092 61.300 0.011 0.000 1.302 32 I CB 0.625 38.633 38.000 0.014 0.000 1.460 32 I HN 0.607 nan 8.210 nan 0.000 0.552 33 E N 4.102 124.316 120.200 0.023 0.000 2.511 33 E HA -0.032 4.322 4.350 0.006 0.000 0.196 33 E C 1.969 178.592 176.600 0.039 0.000 1.066 33 E CA 0.253 56.673 56.400 0.033 0.000 0.871 33 E CB 0.324 30.046 29.700 0.036 0.000 0.863 33 E HN 0.831 nan 8.360 nan 0.000 0.520 34 G N 1.017 109.844 108.800 0.045 0.000 2.598 34 G HA2 -0.153 3.811 3.960 0.006 0.000 0.215 34 G HA3 -0.153 3.811 3.960 0.006 0.000 0.215 34 G C 1.155 176.113 174.900 0.096 0.000 1.131 34 G CA -0.163 44.984 45.100 0.078 0.000 0.785 34 G HN -0.008 nan 8.290 nan 0.000 0.539 35 R N 1.601 122.137 120.500 0.059 0.000 4.680 35 R HA 0.283 4.626 4.340 0.006 0.000 0.222 35 R C -0.491 175.822 176.300 0.021 0.000 1.803 35 R CA -0.059 56.073 56.100 0.053 0.000 1.560 35 R CB -0.824 29.500 30.300 0.040 0.000 1.412 35 R HN 0.210 nan 8.270 nan 0.000 0.815 36 N N 0.097 118.794 118.700 -0.006 0.000 2.647 36 N HA 0.443 5.187 4.740 0.006 0.000 0.266 36 N C -2.855 172.508 175.510 -0.245 0.000 1.373 36 N CA -2.012 50.986 53.050 -0.085 0.000 0.807 36 N CB 2.249 40.700 38.487 -0.061 0.000 1.513 36 N HN -0.141 nan 8.380 nan 0.000 0.505 37 P HA 0.041 nan 4.420 nan 0.000 0.268 37 P C 0.349 177.168 177.300 -0.802 0.000 1.205 37 P CA 0.715 63.395 63.100 -0.699 0.000 0.771 37 P CB 0.569 31.739 31.700 -0.884 0.000 0.858 38 S N 2.599 117.670 115.700 -1.049 0.000 2.929 38 S HA -0.316 4.158 4.470 0.006 0.000 0.271 38 S C 0.576 174.835 174.600 -0.569 0.000 1.295 38 S CA 1.168 58.919 58.200 -0.748 0.000 1.277 38 S CB -2.724 60.285 63.200 -0.318 0.000 1.557 38 S HN 0.377 nan 8.310 nan 0.000 0.666 39 Y N -0.423 119.817 120.300 -0.100 0.000 4.177 39 Y HA -0.106 4.448 4.550 0.006 0.000 0.227 39 Y C 0.591 176.473 175.900 -0.030 0.000 1.154 39 Y CA 1.498 59.565 58.100 -0.055 0.000 1.887 39 Y CB -2.685 35.749 38.460 -0.043 0.000 1.594 39 Y HN 1.658 nan 8.280 nan 0.000 0.668 40 S N -3.076 112.639 115.700 0.026 0.000 2.588 40 S HA 0.714 5.188 4.470 0.006 0.000 0.269 40 S C -0.343 174.269 174.600 0.021 0.000 1.157 40 S CA -0.606 57.616 58.200 0.037 0.000 0.824 40 S CB 1.385 64.611 63.200 0.043 0.000 1.126 40 S HN 0.693 nan 8.310 nan 0.000 0.464 44 R N 2.366 122.796 120.500 -0.116 0.000 2.066 44 R HA 0.063 4.407 4.340 0.006 0.000 0.232 44 R C 2.250 178.366 176.300 -0.307 0.000 1.131 44 R CA 2.170 58.145 56.100 -0.209 0.000 0.955 44 R CB -0.435 29.731 30.300 -0.223 0.000 0.851 44 R HN 0.869 nan 8.270 nan 0.000 0.432 45 I N -2.260 118.154 120.570 -0.260 0.000 2.617 45 I HA 0.093 4.267 4.170 0.006 0.000 0.256 45 I C 2.057 178.001 176.117 -0.288 0.000 1.167 45 I CA 1.504 62.653 61.300 -0.252 0.000 1.469 45 I CB -0.486 37.419 38.000 -0.159 0.000 1.098 45 I HN 0.021 nan 8.210 nan 0.000 0.436 46 G N 1.095 109.718 108.800 -0.296 0.000 2.404 46 G HA2 -0.138 3.826 3.960 0.006 0.000 0.215 46 G HA3 -0.138 3.826 3.960 0.006 0.000 0.215 46 G C 1.792 176.359 174.900 -0.555 0.000 1.174 46 G CA 0.855 45.743 45.100 -0.352 0.000 0.780 46 G HN 0.562 nan 8.290 nan 0.000 0.537 47 A N 1.158 123.543 122.820 -0.726 0.000 1.858 47 A HA -0.114 4.210 4.320 0.006 0.000 0.216 47 A C 2.198 178.918 177.584 -1.439 0.000 1.190 47 A CA 2.131 53.394 52.037 -1.290 0.000 0.617 47 A CB -0.619 17.506 19.000 -1.458 0.000 0.827 47 A HN 0.412 nan 8.150 nan 0.000 0.443 48 N N -0.838 117.370 118.700 -0.821 0.000 2.331 48 N HA -0.029 4.715 4.740 0.006 0.000 0.180 48 N C 1.714 177.106 175.510 -0.198 0.000 1.019 48 N CA 1.429 54.287 53.050 -0.321 0.000 0.881 48 N CB -0.305 38.123 38.487 -0.097 0.000 0.972 48 N HN 0.514 nan 8.380 nan 0.000 0.435 49 M N -0.999 118.444 119.600 -0.262 0.000 2.175 49 M HA -0.083 4.400 4.480 0.006 0.000 0.264 49 M C 1.742 177.929 176.300 -0.188 0.000 1.063 49 M CA 0.830 56.023 55.300 -0.179 0.000 1.119 49 M CB 0.029 32.522 32.600 -0.178 0.000 1.377 49 M HN -0.000 nan 8.290 nan 0.000 0.415 50 V N -0.836 118.897 119.914 -0.302 0.000 2.323 50 V HA -0.219 3.905 4.120 0.006 0.000 0.244 50 V C 2.048 178.089 176.094 -0.088 0.000 1.041 50 V CA 1.529 63.661 62.300 -0.280 0.000 1.025 50 V CB -0.617 30.975 31.823 -0.385 0.000 0.656 50 V HN 0.544 nan 8.190 nan 0.000 0.451 51 W N 0.139 121.363 121.300 -0.127 0.000 2.358 51 W HA -0.183 4.482 4.660 0.008 0.000 0.303 51 W C 2.583 179.069 176.519 -0.054 0.000 1.208 51 W CA 1.610 58.906 57.345 -0.081 0.000 1.274 51 W CB -1.175 28.232 29.460 -0.089 0.000 1.138 51 W HN 0.307 nan 8.180 nan 0.000 0.515 52 Q N 0.450 120.347 119.800 0.163 0.000 2.119 52 Q HA -0.038 4.306 4.340 0.006 0.000 0.201 52 Q C 2.254 178.279 176.000 0.042 0.000 0.972 52 Q CA 2.302 58.156 55.803 0.086 0.000 0.847 52 Q CB -0.701 28.064 28.738 0.046 0.000 0.903 52 Q HN 0.087 nan 8.270 nan 0.000 0.433 53 A N 0.116 122.939 122.820 0.004 0.000 1.969 53 A HA -0.173 4.151 4.320 0.006 0.000 0.218 53 A C 1.833 179.421 177.584 0.007 0.000 1.169 53 A CA 1.480 53.504 52.037 -0.021 0.000 0.635 53 A CB -0.404 18.547 19.000 -0.082 0.000 0.810 53 A HN 0.525 nan 8.150 nan 0.000 0.445 54 E N 0.002 120.229 120.200 0.045 0.000 2.046 54 E HA -0.152 4.202 4.350 0.006 0.000 0.190 54 E C 1.974 178.618 176.600 0.073 0.000 0.982 54 E CA 1.262 57.715 56.400 0.087 0.000 0.800 54 E CB -0.153 29.643 29.700 0.159 0.000 0.756 54 E HN 0.581 nan 8.360 nan 0.000 0.449 55 K N 0.995 121.438 120.400 0.072 0.000 2.097 55 K HA -0.149 4.175 4.320 0.006 0.000 0.206 55 K C 1.513 178.134 176.600 0.036 0.000 1.049 55 K CA 1.540 57.857 56.287 0.051 0.000 0.933 55 K CB -0.089 32.441 32.500 0.050 0.000 0.717 55 K HN 0.188 nan 8.250 nan 0.000 0.442 56 D N -1.054 119.365 120.400 0.031 0.000 2.328 56 D HA 0.051 4.695 4.640 0.006 0.000 0.221 56 D C 1.002 177.313 176.300 0.018 0.000 1.072 56 D CA 0.567 54.580 54.000 0.021 0.000 0.850 56 D CB 0.363 41.172 40.800 0.015 0.000 0.922 56 D HN 0.246 nan 8.370 nan 0.000 0.516 57 G N 0.046 108.861 108.800 0.024 0.000 2.179 57 G HA2 -0.381 3.583 3.960 0.006 0.000 0.260 57 G HA3 -0.381 3.583 3.960 0.006 0.000 0.260 57 G C 1.245 176.155 174.900 0.016 0.000 0.977 57 G CA 0.986 46.099 45.100 0.023 0.000 0.641 57 G HN 0.590 nan 8.290 nan 0.000 0.533 58 T N -2.383 112.175 114.554 0.007 0.000 3.023 58 T HA 0.415 4.769 4.350 0.006 0.000 0.266 58 T C 0.848 175.541 174.700 -0.012 0.000 1.093 58 T CA 1.327 63.425 62.100 -0.004 0.000 1.129 58 T CB 0.437 69.299 68.868 -0.011 0.000 0.899 58 T HN 0.917 nan 8.240 nan 0.000 0.491 59 L N 2.820 124.035 121.223 -0.014 0.000 2.343 59 L HA 0.612 4.956 4.340 0.006 0.000 0.278 59 L C -0.221 176.689 176.870 0.066 0.000 0.996 59 L CA -0.248 54.574 54.840 -0.030 0.000 0.831 59 L CB 1.687 43.649 42.059 -0.162 0.000 1.232 59 L HN 0.405 nan 8.230 nan 0.000 0.413 60 T N 0.905 115.524 114.554 0.108 0.000 2.910 60 T HA 0.462 4.816 4.350 0.006 0.000 0.287 60 T C -0.244 174.579 174.700 0.205 0.000 1.050 60 T CA -1.011 61.171 62.100 0.137 0.000 1.011 60 T CB 1.169 70.079 68.868 0.071 0.000 1.195 60 T HN 0.575 nan 8.240 nan 0.000 0.540 61 K N -0.071 120.405 120.400 0.126 0.000 2.451 61 K HA 0.368 4.691 4.320 0.006 0.000 0.280 61 K C 1.386 178.024 176.600 0.062 0.000 1.020 61 K CA 1.241 57.565 56.287 0.062 0.000 1.008 61 K CB -0.536 31.966 32.500 0.004 0.000 0.917 61 K HN 1.079 nan 8.250 nan 0.000 0.478 62 G N 3.358 112.196 108.800 0.063 0.000 2.317 62 G HA2 -0.267 3.697 3.960 0.006 0.000 0.227 62 G HA3 -0.267 3.697 3.960 0.006 0.000 0.227 62 G C -0.241 174.692 174.900 0.055 0.000 1.042 62 G CA 0.070 45.196 45.100 0.044 0.000 0.623 62 G HN 0.595 nan 8.290 nan 0.000 0.509 63 K N 1.183 121.633 120.400 0.084 0.000 2.168 63 K HA 0.563 4.887 4.320 0.006 0.000 0.258 63 K C 0.059 176.726 176.600 0.111 0.000 1.010 63 K CA 0.070 56.383 56.287 0.044 0.000 0.929 63 K CB 0.737 33.255 32.500 0.030 0.000 0.998 63 K HN 0.461 nan 8.250 nan 0.000 0.479 64 E N 0.958 121.216 120.200 0.098 0.000 2.244 64 E HA 0.345 4.699 4.350 0.006 0.000 0.266 64 E C -0.646 176.043 176.600 0.150 0.000 0.914 64 E CA -0.700 55.803 56.400 0.171 0.000 0.794 64 E CB 1.833 31.686 29.700 0.256 0.000 1.210 64 E HN 0.318 nan 8.360 nan 0.000 0.414 65 I N 1.742 122.356 120.570 0.073 0.000 2.440 65 I HA 0.301 4.475 4.170 0.006 0.000 0.294 65 I C -0.568 175.556 176.117 0.012 0.000 0.995 65 I CA -0.716 60.584 61.300 0.000 0.000 1.306 65 I CB 1.103 39.055 38.000 -0.080 0.000 1.407 65 I HN 0.130 nan 8.210 nan 0.000 0.501 66 V N 4.753 124.654 119.914 -0.021 0.000 2.841 66 V HA 0.573 4.697 4.120 0.006 0.000 0.310 66 V C -0.706 175.352 176.094 -0.059 0.000 1.090 66 V CA -0.539 61.718 62.300 -0.071 0.000 0.930 66 V CB 2.272 34.004 31.823 -0.152 0.000 1.014 66 V HN 0.724 nan 8.190 nan 0.000 0.425 67 D N 1.616 121.981 120.400 -0.058 0.000 2.692 67 D HA 0.650 5.294 4.640 0.006 0.000 0.290 67 D C -0.328 175.954 176.300 -0.031 0.000 1.281 67 D CA 0.035 54.012 54.000 -0.038 0.000 0.804 67 D CB 2.660 43.438 40.800 -0.036 0.000 1.331 67 D HN 0.604 nan 8.370 nan 0.000 0.432 68 A N 0.440 123.255 122.820 -0.009 0.000 2.564 68 A HA 0.299 4.622 4.320 0.006 0.000 0.279 68 A C 0.376 177.970 177.584 0.016 0.000 1.232 68 A CA 0.040 52.076 52.037 -0.001 0.000 0.950 68 A CB 0.198 19.200 19.000 0.004 0.000 1.138 68 A HN 0.227 nan 8.150 nan 0.000 0.526 69 T N 0.053 114.615 114.554 0.013 0.000 2.794 69 T HA 0.432 4.786 4.350 0.006 0.000 0.280 69 T C 0.660 175.365 174.700 0.007 0.000 0.987 69 T CA 0.329 62.441 62.100 0.020 0.000 0.993 69 T CB 0.902 69.779 68.868 0.014 0.000 0.939 69 T HN 0.489 nan 8.240 nan 0.000 0.449 70 S N 2.648 118.355 115.700 0.013 0.000 2.754 70 S HA 0.446 4.920 4.470 0.006 0.000 0.247 70 S C 0.924 175.534 174.600 0.016 0.000 1.031 70 S CA -0.369 57.837 58.200 0.011 0.000 1.014 70 S CB 0.261 63.466 63.200 0.009 0.000 0.918 70 S HN 0.886 nan 8.310 nan 0.000 0.519 71 G N 1.956 110.767 108.800 0.018 0.000 2.641 71 G HA2 0.311 4.275 3.960 0.006 0.000 0.239 71 G HA3 0.311 4.275 3.960 0.006 0.000 0.239 71 G C 0.614 175.524 174.900 0.017 0.000 1.402 71 G CA -0.607 44.506 45.100 0.022 0.000 1.046 71 G HN 0.242 nan 8.290 nan 0.000 0.565 72 N N -0.356 118.354 118.700 0.017 0.000 2.205 72 N HA -0.103 4.641 4.740 0.006 0.000 0.186 72 N C 2.291 177.798 175.510 -0.005 0.000 1.015 72 N CA 1.595 54.654 53.050 0.015 0.000 0.862 72 N CB -0.399 38.099 38.487 0.018 0.000 0.986 72 N HN 0.382 nan 8.380 nan 0.000 0.429 73 T N -0.217 114.320 114.554 -0.028 0.000 2.777 73 T HA -0.039 4.315 4.350 0.006 0.000 0.266 73 T C 1.915 176.586 174.700 -0.047 0.000 1.040 73 T CA 1.324 63.390 62.100 -0.057 0.000 1.141 73 T CB -0.590 68.221 68.868 -0.096 0.000 0.868 73 T HN 0.373 nan 8.240 nan 0.000 0.444 74 G N 1.363 110.146 108.800 -0.027 0.000 2.418 74 G HA2 -0.134 3.830 3.960 0.006 0.000 0.217 74 G HA3 -0.134 3.830 3.960 0.006 0.000 0.217 74 G C 1.516 176.412 174.900 -0.006 0.000 1.158 74 G CA 0.492 45.580 45.100 -0.021 0.000 0.771 74 G HN 0.494 nan 8.290 nan 0.000 0.545 75 I N 1.334 121.912 120.570 0.012 0.000 2.226 75 I HA -0.155 4.019 4.170 0.006 0.000 0.245 75 I C 3.275 179.431 176.117 0.064 0.000 1.100 75 I CA 0.943 62.264 61.300 0.036 0.000 1.374 75 I CB -0.224 37.801 38.000 0.043 0.000 1.057 75 I HN 0.238 nan 8.210 nan 0.000 0.413 76 A N 0.994 123.843 122.820 0.049 0.000 1.902 76 A HA -0.138 4.186 4.320 0.006 0.000 0.217 76 A C 2.308 179.842 177.584 -0.083 0.000 1.181 76 A CA 1.364 53.450 52.037 0.083 0.000 0.623 76 A CB -0.813 18.188 19.000 0.001 0.000 0.818 76 A HN 0.373 nan 8.150 nan 0.000 0.443 77 L N -0.854 120.303 121.223 -0.109 0.000 2.093 77 L HA -0.176 4.168 4.340 0.006 0.000 0.208 77 L C 3.090 179.891 176.870 -0.116 0.000 1.085 77 L CA 0.921 55.664 54.840 -0.161 0.000 0.755 77 L CB -0.519 41.465 42.059 -0.125 0.000 0.904 77 L HN 0.450 nan 8.230 nan 0.000 0.435 78 A N 0.056 122.853 122.820 -0.037 0.000 1.877 78 A HA -0.283 4.040 4.320 0.006 0.000 0.216 78 A C 2.203 179.809 177.584 0.036 0.000 1.186 78 A CA 1.903 53.943 52.037 0.006 0.000 0.620 78 A CB -0.916 18.104 19.000 0.032 0.000 0.822 78 A HN 0.564 nan 8.150 nan 0.000 0.443 79 Y N 0.446 120.710 120.300 -0.060 0.000 2.145 79 Y HA -0.128 4.426 4.550 0.006 0.000 0.286 79 Y C 2.005 177.868 175.900 -0.061 0.000 1.145 79 Y CA 1.647 59.708 58.100 -0.064 0.000 1.148 79 Y CB -0.992 37.407 38.460 -0.101 0.000 0.981 79 Y HN -0.000 nan 8.280 nan 0.000 0.507 80 V N 1.592 121.098 119.914 -0.680 0.000 2.343 80 V HA -0.312 3.812 4.120 0.006 0.000 0.247 80 V C 2.913 178.886 176.094 -0.201 0.000 1.051 80 V CA 1.997 63.916 62.300 -0.636 0.000 1.036 80 V CB -1.722 29.674 31.823 -0.711 0.000 0.654 80 V HN 0.659 nan 8.190 nan 0.000 0.451 81 A N 0.006 122.767 122.820 -0.099 0.000 1.902 81 A HA -0.137 4.187 4.320 0.006 0.000 0.217 81 A C 2.433 180.062 177.584 0.075 0.000 1.181 81 A CA 2.224 54.304 52.037 0.071 0.000 0.623 81 A CB -0.801 18.231 19.000 0.052 0.000 0.818 81 A HN 0.576 nan 8.150 nan 0.000 0.443 82 A N -0.179 122.665 122.820 0.041 0.000 1.877 82 A HA 0.178 4.502 4.320 0.006 0.000 0.216 82 A C 2.512 180.126 177.584 0.050 0.000 1.186 82 A CA 2.087 54.155 52.037 0.052 0.000 0.620 82 A CB -1.079 17.963 19.000 0.070 0.000 0.822 82 A HN 1.118 nan 8.150 nan 0.000 0.443 83 A N -0.651 122.202 122.820 0.056 0.000 2.019 83 A HA -0.115 4.209 4.320 0.006 0.000 0.219 83 A C 2.138 179.757 177.584 0.059 0.000 1.164 83 A CA 1.492 53.573 52.037 0.073 0.000 0.644 83 A CB -0.303 18.750 19.000 0.089 0.000 0.805 83 A HN 0.533 nan 8.150 nan 0.000 0.449 84 R N -1.946 118.580 120.500 0.042 0.000 2.397 84 R HA 0.282 4.626 4.340 0.006 0.000 0.241 84 R C 0.858 177.055 176.300 -0.173 0.000 0.914 84 R CA 0.463 56.578 56.100 0.024 0.000 1.071 84 R CB 0.338 30.733 30.300 0.158 0.000 1.116 84 R HN 0.629 nan 8.270 nan 0.000 0.524 85 G N 1.011 109.734 108.800 -0.128 0.000 2.171 85 G HA2 -0.285 3.679 3.960 0.006 0.000 0.238 85 G HA3 -0.285 3.679 3.960 0.006 0.000 0.238 85 G C -0.564 174.148 174.900 -0.313 0.000 1.039 85 G CA -0.192 44.784 45.100 -0.206 0.000 0.759 85 G HN 0.234 nan 8.290 nan 0.000 0.501 86 Y N -0.019 120.280 120.300 -0.001 0.000 2.420 86 Y HA 0.595 5.149 4.550 0.006 0.000 0.334 86 Y C 0.974 176.877 175.900 0.005 0.000 1.094 86 Y CA -0.902 57.198 58.100 -0.000 0.000 1.126 86 Y CB 1.245 39.697 38.460 -0.014 0.000 1.217 86 Y HN 0.052 nan 8.280 nan 0.000 0.462 87 K N 2.987 123.507 120.400 0.199 0.000 2.202 87 K HA 0.548 4.872 4.320 0.006 0.000 0.264 87 K C -1.024 175.650 176.600 0.124 0.000 1.010 87 K CA -0.422 55.942 56.287 0.129 0.000 0.940 87 K CB 1.256 33.825 32.500 0.116 0.000 0.983 87 K HN 0.638 nan 8.250 nan 0.000 0.475 88 I N 0.496 121.114 120.570 0.079 0.000 2.692 88 I HA 0.194 4.368 4.170 0.006 0.000 0.293 88 I C -1.416 174.715 176.117 0.023 0.000 1.200 88 I CA -0.235 61.092 61.300 0.045 0.000 1.036 88 I CB 2.417 40.429 38.000 0.021 0.000 1.258 88 I HN 0.461 nan 8.210 nan 0.000 0.421 89 T N 7.751 122.302 114.554 -0.004 0.000 2.807 89 T HA 0.602 4.955 4.350 0.006 0.000 0.279 89 T C -0.738 173.934 174.700 -0.046 0.000 0.993 89 T CA -0.424 61.657 62.100 -0.032 0.000 0.970 89 T CB 1.290 70.110 68.868 -0.080 0.000 0.950 89 T HN 0.330 nan 8.240 nan 0.000 0.441 90 L N 3.507 124.710 121.223 -0.035 0.000 2.356 90 L HA 0.554 4.898 4.340 0.006 0.000 0.277 90 L C 0.733 177.584 176.870 -0.032 0.000 0.996 90 L CA -0.999 53.822 54.840 -0.032 0.000 0.822 90 L CB 2.139 44.188 42.059 -0.018 0.000 1.256 90 L HN 0.711 nan 8.230 nan 0.000 0.413 91 T N 1.197 115.729 114.554 -0.036 0.000 2.922 91 T HA 0.823 5.177 4.350 0.006 0.000 0.285 91 T C -0.311 174.378 174.700 -0.018 0.000 1.005 91 T CA -0.725 61.356 62.100 -0.032 0.000 1.061 91 T CB 1.803 70.647 68.868 -0.040 0.000 1.007 91 T HN 0.673 nan 8.240 nan 0.000 0.502 92 M N -0.783 118.808 119.600 -0.015 0.000 2.569 92 M HA 0.480 4.964 4.480 0.006 0.000 0.287 92 M C -3.445 172.849 176.300 -0.010 0.000 1.130 92 M CA -2.050 53.245 55.300 -0.009 0.000 0.885 92 M CB 1.459 34.056 32.600 -0.005 0.000 1.759 92 M HN 0.252 nan 8.290 nan 0.000 0.515 93 P HA 0.064 nan 4.420 nan 0.000 0.268 93 P C 0.128 177.423 177.300 -0.009 0.000 1.204 93 P CA 0.191 63.284 63.100 -0.011 0.000 0.768 93 P CB 0.360 32.053 31.700 -0.011 0.000 0.842 94 E N 1.219 121.413 120.200 -0.009 0.000 2.396 94 E HA -0.176 4.178 4.350 0.006 0.000 0.200 94 E C 0.660 177.256 176.600 -0.006 0.000 1.023 94 E CA 1.437 57.833 56.400 -0.007 0.000 0.857 94 E CB -0.831 28.865 29.700 -0.007 0.000 0.775 94 E HN 0.472 nan 8.360 nan 0.000 0.525 95 T N -1.513 113.036 114.554 -0.008 0.000 3.148 95 T HA 0.127 4.481 4.350 0.006 0.000 0.253 95 T C 0.963 175.658 174.700 -0.007 0.000 1.134 95 T CA -0.277 61.818 62.100 -0.008 0.000 1.051 95 T CB -0.041 68.820 68.868 -0.012 0.000 0.959 95 T HN -0.030 nan 8.240 nan 0.000 0.525 96 M N 3.287 122.884 119.600 -0.005 0.000 2.232 96 M HA 0.239 4.723 4.480 0.006 0.000 0.321 96 M C 1.080 177.380 176.300 -0.000 0.000 1.101 96 M CA -0.087 55.211 55.300 -0.003 0.000 1.181 96 M CB 0.591 33.191 32.600 -0.000 0.000 1.432 96 M HN 0.488 nan 8.290 nan 0.000 0.457 97 S N 1.340 117.041 115.700 0.002 0.000 2.573 97 S HA 0.061 4.535 4.470 0.006 0.000 0.277 97 S C 0.948 175.552 174.600 0.006 0.000 1.346 97 S CA -0.628 57.574 58.200 0.004 0.000 1.034 97 S CB 0.562 63.766 63.200 0.006 0.000 0.879 97 S HN 0.666 nan 8.310 nan 0.000 0.528 98 L N 1.450 122.677 121.223 0.006 0.000 2.093 98 L HA 0.038 4.382 4.340 0.006 0.000 0.208 98 L C 2.210 179.086 176.870 0.010 0.000 1.085 98 L CA 1.900 56.744 54.840 0.007 0.000 0.755 98 L CB -1.093 40.971 42.059 0.007 0.000 0.904 98 L HN 0.812 nan 8.230 nan 0.000 0.435 99 E N -0.399 119.807 120.200 0.011 0.000 2.051 99 E HA -0.225 4.129 4.350 0.006 0.000 0.192 99 E C 2.308 178.918 176.600 0.018 0.000 0.991 99 E CA 1.172 57.580 56.400 0.014 0.000 0.799 99 E CB -0.332 29.375 29.700 0.012 0.000 0.748 99 E HN 0.255 nan 8.360 nan 0.000 0.449 100 R N 1.352 121.862 120.500 0.017 0.000 2.096 100 R HA -0.035 4.309 4.340 0.006 0.000 0.235 100 R C 1.675 177.986 176.300 0.019 0.000 1.127 100 R CA 1.611 57.723 56.100 0.020 0.000 0.968 100 R CB -0.153 30.157 30.300 0.017 0.000 0.861 100 R HN 0.085 nan 8.270 nan 0.000 0.440 101 K N -0.282 120.126 120.400 0.014 0.000 2.026 101 K HA -0.077 4.247 4.320 0.006 0.000 0.208 101 K C 2.244 178.854 176.600 0.016 0.000 1.048 101 K CA 1.679 57.974 56.287 0.013 0.000 0.929 101 K CB -0.164 32.341 32.500 0.009 0.000 0.713 101 K HN 0.137 nan 8.250 nan 0.000 0.439 102 R N 0.618 121.128 120.500 0.017 0.000 2.096 102 R HA -0.111 4.233 4.340 0.006 0.000 0.235 102 R C 2.385 178.699 176.300 0.024 0.000 1.127 102 R CA 0.931 57.042 56.100 0.019 0.000 0.968 102 R CB -0.432 29.878 30.300 0.017 0.000 0.861 102 R HN 0.129 nan 8.270 nan 0.000 0.440 103 L N 1.170 122.410 121.223 0.028 0.000 2.017 103 L HA -0.128 4.216 4.340 0.006 0.000 0.208 103 L C 1.967 178.858 176.870 0.036 0.000 1.073 103 L CA 1.656 56.518 54.840 0.037 0.000 0.745 103 L CB -0.400 41.687 42.059 0.045 0.000 0.894 103 L HN 0.094 nan 8.230 nan 0.000 0.432 104 L N -1.443 119.798 121.223 0.030 0.000 2.056 104 L HA -0.257 4.087 4.340 0.006 0.000 0.207 104 L C 2.603 179.489 176.870 0.026 0.000 1.078 104 L CA 1.323 56.179 54.840 0.027 0.000 0.749 104 L CB -0.735 41.336 42.059 0.020 0.000 0.901 104 L HN 0.390 nan 8.230 nan 0.000 0.433 105 C N -0.036 119.277 119.300 0.022 0.000 2.425 105 C HA -0.080 4.384 4.460 0.006 0.000 0.277 105 C C 2.849 177.854 174.990 0.025 0.000 1.280 105 C CA 0.848 59.879 59.018 0.021 0.000 1.744 105 C CB -1.533 26.218 27.740 0.018 0.000 1.989 105 C HN 0.702 nan 8.230 nan 0.000 0.491 106 G N -0.118 108.699 108.800 0.028 0.000 2.470 106 G HA2 -0.118 3.846 3.960 0.006 0.000 0.220 106 G HA3 -0.118 3.846 3.960 0.006 0.000 0.220 106 G C 1.397 176.318 174.900 0.035 0.000 1.121 106 G CA 0.400 45.519 45.100 0.030 0.000 0.766 106 G HN 0.560 nan 8.290 nan 0.000 0.553 107 L N -0.103 121.143 121.223 0.038 0.000 2.592 107 L HA 0.285 4.629 4.340 0.006 0.000 0.227 107 L C 1.931 178.826 176.870 0.042 0.000 1.127 107 L CA 0.499 55.366 54.840 0.045 0.000 0.884 107 L CB 0.290 42.381 42.059 0.053 0.000 1.065 107 L HN 0.349 nan 8.230 nan 0.000 0.457 108 G N -0.229 108.592 108.800 0.035 0.000 2.141 108 G HA2 -0.227 3.737 3.960 0.006 0.000 0.231 108 G HA3 -0.227 3.737 3.960 0.006 0.000 0.231 108 G C 0.187 175.106 174.900 0.031 0.000 0.984 108 G CA -0.055 45.065 45.100 0.033 0.000 0.660 108 G HN 0.060 nan 8.290 nan 0.000 0.525 109 V N 0.861 120.792 119.914 0.027 0.000 2.637 109 V HA 0.367 4.491 4.120 0.006 0.000 0.296 109 V C 0.808 176.913 176.094 0.018 0.000 1.046 109 V CA 0.003 62.316 62.300 0.022 0.000 1.066 109 V CB 1.506 33.338 31.823 0.016 0.000 0.968 109 V HN 0.472 nan 8.190 nan 0.000 0.483 110 N N 4.189 122.899 118.700 0.016 0.000 2.439 110 N HA 0.247 4.991 4.740 0.006 0.000 0.243 110 N C -0.967 174.543 175.510 -0.001 0.000 1.088 110 N CA -0.270 52.787 53.050 0.012 0.000 0.940 110 N CB 0.518 39.016 38.487 0.017 0.000 1.180 110 N HN 0.550 nan 8.380 nan 0.000 0.505 111 L N 4.165 125.388 121.223 0.000 0.000 2.290 111 L HA 0.388 4.731 4.340 0.006 0.000 0.284 111 L C -0.680 176.184 176.870 -0.011 0.000 1.078 111 L CA -0.430 54.407 54.840 -0.006 0.000 0.815 111 L CB 1.409 43.468 42.059 0.000 0.000 1.162 111 L HN 0.318 nan 8.230 nan 0.000 0.435 112 V N 6.332 126.234 119.914 -0.020 0.000 2.334 112 V HA 0.359 4.482 4.120 0.006 0.000 0.281 112 V C 0.059 176.141 176.094 -0.020 0.000 1.016 112 V CA -0.651 61.635 62.300 -0.023 0.000 0.832 112 V CB 1.332 33.132 31.823 -0.039 0.000 0.999 112 V HN 0.488 nan 8.190 nan 0.000 0.439 113 L N 5.472 126.686 121.223 -0.014 0.000 2.305 113 L HA 0.559 4.903 4.340 0.006 0.000 0.281 113 L C 0.819 177.680 176.870 -0.014 0.000 1.085 113 L CA -0.130 54.703 54.840 -0.012 0.000 0.813 113 L CB 1.392 43.446 42.059 -0.008 0.000 1.157 113 L HN 0.735 nan 8.230 nan 0.000 0.436 114 T N -1.482 113.063 114.554 -0.015 0.000 2.948 114 T HA 0.332 4.686 4.350 0.006 0.000 0.285 114 T C -0.174 174.517 174.700 -0.014 0.000 1.019 114 T CA -0.937 61.153 62.100 -0.016 0.000 1.013 114 T CB 1.759 70.615 68.868 -0.019 0.000 1.117 114 T HN 0.454 nan 8.240 nan 0.000 0.533 115 E N 0.267 120.458 120.200 -0.014 0.000 2.417 115 E HA 0.324 4.678 4.350 0.006 0.000 0.261 115 E C 1.474 178.066 176.600 -0.014 0.000 1.000 115 E CA 0.672 57.064 56.400 -0.013 0.000 0.919 115 E CB 0.063 29.755 29.700 -0.013 0.000 0.955 115 E HN 0.800 nan 8.360 nan 0.000 0.455 116 G N 4.225 113.018 108.800 -0.013 0.000 2.476 116 G HA2 -0.343 3.621 3.960 0.006 0.000 0.218 116 G HA3 -0.343 3.621 3.960 0.006 0.000 0.218 116 G C 1.357 176.248 174.900 -0.015 0.000 1.164 116 G CA 0.869 45.961 45.100 -0.013 0.000 0.768 116 G HN 0.699 nan 8.290 nan 0.000 0.560 117 A N 0.269 123.080 122.820 -0.015 0.000 2.131 117 A HA 0.005 4.329 4.320 0.006 0.000 0.220 117 A C 2.217 179.791 177.584 -0.018 0.000 1.158 117 A CA 1.840 53.867 52.037 -0.016 0.000 0.665 117 A CB -0.242 18.750 19.000 -0.014 0.000 0.795 117 A HN 0.454 nan 8.150 nan 0.000 0.460 118 K N -1.072 119.318 120.400 -0.018 0.000 2.379 118 K HA 0.288 4.612 4.320 0.006 0.000 0.194 118 K C 1.340 177.927 176.600 -0.022 0.000 1.031 118 K CA 0.286 56.560 56.287 -0.020 0.000 1.037 118 K CB -0.079 32.409 32.500 -0.020 0.000 0.824 118 K HN 0.534 nan 8.250 nan 0.000 0.516 119 G N 2.225 111.013 108.800 -0.020 0.000 2.581 119 G HA2 -0.355 3.609 3.960 0.006 0.000 0.291 119 G HA3 -0.355 3.609 3.960 0.006 0.000 0.291 119 G C 0.735 175.623 174.900 -0.019 0.000 1.277 119 G CA 0.309 45.397 45.100 -0.020 0.000 0.959 119 G HN 0.029 nan 8.290 nan 0.000 0.554 120 M N 0.081 119.671 119.600 -0.017 0.000 2.374 120 M HA -0.002 4.482 4.480 0.006 0.000 0.264 120 M C 2.351 178.638 176.300 -0.021 0.000 1.067 120 M CA 2.047 57.340 55.300 -0.012 0.000 1.103 120 M CB -1.111 31.487 32.600 -0.004 0.000 1.402 120 M HN 0.655 nan 8.290 nan 0.000 0.444 121 K N -0.046 120.336 120.400 -0.029 0.000 2.057 121 K HA -0.080 4.244 4.320 0.006 0.000 0.206 121 K C 2.010 178.591 176.600 -0.032 0.000 1.050 121 K CA 1.515 57.780 56.287 -0.037 0.000 0.935 121 K CB -0.321 32.155 32.500 -0.040 0.000 0.715 121 K HN 0.352 nan 8.250 nan 0.000 0.439 122 G N 0.235 109.019 108.800 -0.027 0.000 2.421 122 G HA2 -0.256 3.708 3.960 0.006 0.000 0.216 122 G HA3 -0.256 3.708 3.960 0.006 0.000 0.216 122 G C 1.563 176.448 174.900 -0.025 0.000 1.171 122 G CA 0.869 45.954 45.100 -0.025 0.000 0.775 122 G HN 0.420 nan 8.290 nan 0.000 0.543 123 A N 0.606 123.413 122.820 -0.021 0.000 1.933 123 A HA 0.080 4.404 4.320 0.006 0.000 0.218 123 A C 2.401 179.971 177.584 -0.023 0.000 1.175 123 A CA 1.215 53.239 52.037 -0.021 0.000 0.628 123 A CB -0.319 18.672 19.000 -0.014 0.000 0.814 123 A HN 0.387 nan 8.150 nan 0.000 0.444 124 I N -0.383 120.175 120.570 -0.021 0.000 2.252 124 I HA -0.244 3.930 4.170 0.006 0.000 0.245 124 I C 2.937 179.036 176.117 -0.030 0.000 1.102 124 I CA 0.994 62.281 61.300 -0.021 0.000 1.385 124 I CB -0.317 37.668 38.000 -0.025 0.000 1.064 124 I HN 0.353 nan 8.210 nan 0.000 0.414 125 A N 0.632 123.433 122.820 -0.033 0.000 1.930 125 A HA -0.243 4.081 4.320 0.006 0.000 0.217 125 A C 2.259 179.822 177.584 -0.034 0.000 1.175 125 A CA 1.815 53.832 52.037 -0.033 0.000 0.627 125 A CB -0.374 18.607 19.000 -0.031 0.000 0.815 125 A HN 0.232 nan 8.150 nan 0.000 0.443 126 K N 0.190 120.569 120.400 -0.036 0.000 2.103 126 K HA 0.104 4.428 4.320 0.006 0.000 0.204 126 K C 1.972 178.536 176.600 -0.061 0.000 1.052 126 K CA 1.444 57.705 56.287 -0.044 0.000 0.945 126 K CB -0.527 31.949 32.500 -0.041 0.000 0.722 126 K HN 0.301 nan 8.250 nan 0.000 0.443 127 A N 0.926 123.710 122.820 -0.060 0.000 1.902 127 A HA -0.177 4.147 4.320 0.006 0.000 0.217 127 A C 1.929 179.468 177.584 -0.075 0.000 1.181 127 A CA 1.831 53.820 52.037 -0.079 0.000 0.623 127 A CB -0.544 18.422 19.000 -0.057 0.000 0.818 127 A HN 0.501 nan 8.150 nan 0.000 0.443 128 E N -0.317 119.854 120.200 -0.047 0.000 2.110 128 E HA -0.203 4.151 4.350 0.006 0.000 0.193 128 E C 1.973 178.555 176.600 -0.030 0.000 0.988 128 E CA 1.297 57.678 56.400 -0.032 0.000 0.804 128 E CB -0.178 29.507 29.700 -0.025 0.000 0.745 128 E HN 0.743 nan 8.360 nan 0.000 0.458 129 E N 0.625 120.803 120.200 -0.037 0.000 2.077 129 E HA -0.169 4.185 4.350 0.006 0.000 0.193 129 E C 2.117 178.696 176.600 -0.035 0.000 0.989 129 E CA 0.852 57.235 56.400 -0.028 0.000 0.800 129 E CB -0.053 29.629 29.700 -0.030 0.000 0.746 129 E HN 0.263 nan 8.360 nan 0.000 0.452 130 I N 0.506 121.022 120.570 -0.090 0.000 2.179 130 I HA -0.254 3.920 4.170 0.006 0.000 0.242 130 I C 2.305 178.347 176.117 -0.124 0.000 1.088 130 I CA 0.777 61.971 61.300 -0.176 0.000 1.357 130 I CB -0.245 37.540 38.000 -0.358 0.000 1.051 130 I HN -0.002 nan 8.210 nan 0.000 0.409 131 V N 1.161 121.027 119.914 -0.079 0.000 2.343 131 V HA -0.285 3.839 4.120 0.006 0.000 0.247 131 V C 2.751 178.931 176.094 0.144 0.000 1.051 131 V CA 1.952 64.311 62.300 0.099 0.000 1.036 131 V CB -1.142 30.712 31.823 0.051 0.000 0.654 131 V HN 0.502 nan 8.190 nan 0.000 0.451 132 A N 0.849 123.709 122.820 0.067 0.000 2.024 132 A HA -0.224 4.100 4.320 0.006 0.000 0.220 132 A C 2.526 180.153 177.584 0.073 0.000 1.164 132 A CA 2.196 54.267 52.037 0.056 0.000 0.643 132 A CB -0.720 18.296 19.000 0.026 0.000 0.806 132 A HN 0.713 nan 8.150 nan 0.000 0.451 133 S N -1.540 114.220 115.700 0.100 0.000 2.447 133 S HA -0.071 4.403 4.470 0.006 0.000 0.233 133 S C 0.570 175.241 174.600 0.118 0.000 1.006 133 S CA 1.230 59.494 58.200 0.107 0.000 0.957 133 S CB 0.008 63.280 63.200 0.120 0.000 0.773 133 S HN 0.453 nan 8.310 nan 0.000 0.507 134 D N 0.365 120.861 120.400 0.160 0.000 3.036 134 D HA 0.308 4.952 4.640 0.006 0.000 0.244 134 D C -2.678 173.641 176.300 0.031 0.000 1.337 134 D CA -1.441 52.583 54.000 0.040 0.000 0.829 134 D CB 1.055 41.802 40.800 -0.088 0.000 1.478 134 D HN -0.041 nan 8.370 nan 0.000 0.570 135 P HA -0.136 nan 4.420 nan 0.000 0.220 135 P C 1.270 178.574 177.300 0.007 0.000 1.144 135 P CA 1.154 64.284 63.100 0.051 0.000 0.800 135 P CB 0.245 31.966 31.700 0.034 0.000 0.772 136 S N -1.965 113.714 115.700 -0.035 0.000 2.558 136 S HA 0.062 4.536 4.470 0.006 0.000 0.217 136 S C 1.902 176.443 174.600 -0.099 0.000 0.975 136 S CA -0.053 58.117 58.200 -0.050 0.000 0.912 136 S CB -0.398 62.775 63.200 -0.044 0.000 0.776 136 S HN 0.100 nan 8.310 nan 0.000 0.526 137 R N -0.579 119.800 120.500 -0.200 0.000 2.167 137 R HA 0.259 4.603 4.340 0.006 0.000 0.201 137 R C -0.664 175.421 176.300 -0.357 0.000 1.024 137 R CA 0.183 56.061 56.100 -0.369 0.000 1.053 137 R CB 0.248 30.144 30.300 -0.673 0.000 0.987 137 R HN 0.401 nan 8.270 nan 0.000 0.493 138 Y N -0.081 120.218 120.300 -0.001 0.000 2.387 138 Y HA 0.482 5.036 4.550 0.006 0.000 0.336 138 Y C -0.427 175.460 175.900 -0.021 0.000 1.067 138 Y CA -1.184 56.910 58.100 -0.010 0.000 1.114 138 Y CB 1.940 40.395 38.460 -0.008 0.000 1.208 138 Y HN -0.278 nan 8.280 nan 0.000 0.458 139 V N 5.568 125.567 119.914 0.142 0.000 2.531 139 V HA 0.553 4.677 4.120 0.006 0.000 0.301 139 V C -1.143 174.959 176.094 0.013 0.000 1.034 139 V CA -0.883 61.443 62.300 0.044 0.000 0.865 139 V CB 1.509 33.322 31.823 -0.016 0.000 0.995 139 V HN 0.863 nan 8.190 nan 0.000 0.424 140 M N 6.274 125.877 119.600 0.005 0.000 2.149 140 M HA 0.475 4.959 4.480 0.006 0.000 0.342 140 M C 0.055 176.342 176.300 -0.022 0.000 1.068 140 M CA -0.290 55.002 55.300 -0.013 0.000 0.991 140 M CB 1.507 34.105 32.600 -0.004 0.000 1.596 140 M HN 0.700 nan 8.290 nan 0.000 0.439 141 L N 3.306 124.503 121.223 -0.043 0.000 2.395 141 L HA 0.069 4.412 4.340 0.006 0.000 0.218 141 L C 0.331 177.182 176.870 -0.030 0.000 1.130 141 L CA 0.267 55.075 54.840 -0.053 0.000 0.826 141 L CB -0.554 41.448 42.059 -0.095 0.000 0.941 141 L HN 0.717 nan 8.230 nan 0.000 0.451 142 K N 1.142 121.539 120.400 -0.005 0.000 4.405 142 K HA -0.271 4.053 4.320 0.006 0.000 0.287 142 K C 1.156 177.769 176.600 0.022 0.000 0.905 142 K CA 0.612 56.922 56.287 0.039 0.000 0.867 142 K CB -0.947 31.586 32.500 0.055 0.000 1.652 142 K HN 0.532 nan 8.250 nan 0.000 0.435 143 Q N -0.009 119.760 119.800 -0.050 0.000 2.234 143 Q HA -0.186 4.158 4.340 0.006 0.000 0.206 143 Q C 1.140 177.031 176.000 -0.183 0.000 0.980 143 Q CA 1.732 57.434 55.803 -0.168 0.000 0.869 143 Q CB -0.174 28.377 28.738 -0.311 0.000 0.912 143 Q HN 0.594 nan 8.270 nan 0.000 0.436 144 F N 1.722 121.712 119.950 0.067 0.000 2.558 144 F HA 0.030 4.561 4.527 0.007 0.000 0.298 144 F C 1.777 177.628 175.800 0.084 0.000 1.119 144 F CA 1.228 59.290 58.000 0.103 0.000 1.451 144 F CB 0.220 39.357 39.000 0.228 0.000 1.091 144 F HN 0.388 nan 8.300 nan 0.000 0.563 145 E N -1.897 118.423 120.200 0.201 0.000 2.639 145 E HA 0.050 4.403 4.350 0.006 0.000 0.225 145 E C 0.280 176.921 176.600 0.068 0.000 0.921 145 E CA -0.234 56.245 56.400 0.132 0.000 1.184 145 E CB -0.306 29.472 29.700 0.129 0.000 1.160 145 E HN 0.009 nan 8.360 nan 0.000 0.547 146 N N 3.317 122.041 118.700 0.041 0.000 2.438 146 N HA 0.033 4.777 4.740 0.006 0.000 0.267 146 N C -1.365 174.150 175.510 0.009 0.000 1.222 146 N CA -1.542 51.515 53.050 0.012 0.000 0.930 146 N CB 1.330 39.807 38.487 -0.017 0.000 1.083 146 N HN 0.027 nan 8.380 nan 0.000 0.476 147 P HA -0.100 nan 4.420 nan 0.000 0.225 147 P C 0.666 177.969 177.300 0.006 0.000 1.148 147 P CA 0.723 63.831 63.100 0.014 0.000 0.779 147 P CB 0.144 31.853 31.700 0.015 0.000 0.780 148 A N -0.001 122.815 122.820 -0.008 0.000 2.172 148 A HA -0.186 4.138 4.320 0.006 0.000 0.216 148 A C 2.265 179.823 177.584 -0.043 0.000 1.154 148 A CA 1.356 53.382 52.037 -0.019 0.000 0.701 148 A CB -1.278 17.705 19.000 -0.030 0.000 0.789 148 A HN 0.186 nan 8.150 nan 0.000 0.465 149 N N 0.725 119.405 118.700 -0.034 0.000 2.081 149 N HA -0.066 4.677 4.740 0.006 0.000 0.191 149 N C -0.885 174.649 175.510 0.040 0.000 1.053 149 N CA 1.598 54.630 53.050 -0.030 0.000 0.846 149 N CB -0.915 37.559 38.487 -0.021 0.000 1.032 149 N HN 0.246 nan 8.380 nan 0.000 0.431 150 P HA -0.101 nan 4.420 nan 0.000 0.220 150 P C 1.230 178.583 177.300 0.088 0.000 1.148 150 P CA 1.251 64.428 63.100 0.130 0.000 0.803 150 P CB 0.050 31.795 31.700 0.075 0.000 0.782 151 Q N 0.169 119.989 119.800 0.034 0.000 2.084 151 Q HA -0.144 4.200 4.340 0.006 0.000 0.202 151 Q C 2.028 178.035 176.000 0.011 0.000 0.978 151 Q CA 1.182 56.999 55.803 0.023 0.000 0.844 151 Q CB -1.258 27.490 28.738 0.016 0.000 0.898 151 Q HN 0.121 nan 8.270 nan 0.000 0.426 152 I N -0.092 120.448 120.570 -0.050 0.000 2.493 152 I HA -0.218 3.956 4.170 0.006 0.000 0.254 152 I C 1.585 177.636 176.117 -0.111 0.000 1.160 152 I CA 1.453 62.699 61.300 -0.090 0.000 1.445 152 I CB -0.247 37.645 38.000 -0.180 0.000 1.086 152 I HN 0.309 nan 8.210 nan 0.000 0.433 153 H N -0.203 118.884 119.070 0.029 0.000 2.462 153 H HA -0.004 4.556 4.556 0.006 0.000 0.292 153 H C 2.193 177.550 175.328 0.049 0.000 1.049 153 H CA 1.210 57.279 56.048 0.035 0.000 1.334 153 H CB -0.125 29.648 29.762 0.018 0.000 1.404 153 H HN 0.355 nan 8.280 nan 0.000 0.544 154 R N 1.172 121.755 120.500 0.137 0.000 2.153 154 R HA -0.064 4.279 4.340 0.006 0.000 0.218 154 R C 1.480 177.825 176.300 0.075 0.000 1.072 154 R CA 0.980 57.132 56.100 0.087 0.000 0.990 154 R CB 0.303 30.626 30.300 0.039 0.000 0.889 154 R HN 0.353 nan 8.270 nan 0.000 0.452 155 E N -1.161 119.082 120.200 0.071 0.000 2.340 155 E HA -0.038 4.316 4.350 0.006 0.000 0.194 155 E C 1.276 177.941 176.600 0.108 0.000 0.996 155 E CA 1.333 57.778 56.400 0.074 0.000 0.869 155 E CB 0.666 30.403 29.700 0.061 0.000 0.835 155 E HN 0.487 nan 8.360 nan 0.000 0.493 156 T N -2.897 111.725 114.554 0.113 0.000 3.330 156 T HA 0.006 4.360 4.350 0.006 0.000 0.240 156 T C 2.130 176.917 174.700 0.146 0.000 0.988 156 T CA 0.610 62.785 62.100 0.124 0.000 1.253 156 T CB -0.482 68.446 68.868 0.100 0.000 1.163 156 T HN -0.142 nan 8.240 nan 0.000 0.382 157 T N 1.974 116.625 114.554 0.161 0.000 2.665 157 T HA -0.001 4.353 4.350 0.006 0.000 0.268 157 T C 2.178 176.981 174.700 0.172 0.000 1.035 157 T CA 1.835 64.046 62.100 0.185 0.000 1.151 157 T CB -1.257 67.793 68.868 0.302 0.000 0.862 157 T HN 0.611 nan 8.240 nan 0.000 0.438 158 G N 2.348 111.263 108.800 0.191 0.000 2.433 158 G HA2 -0.117 3.847 3.960 0.006 0.000 0.216 158 G HA3 -0.117 3.847 3.960 0.006 0.000 0.216 158 G C -0.669 174.393 174.900 0.270 0.000 1.186 158 G CA 0.569 45.797 45.100 0.212 0.000 0.779 158 G HN 0.408 nan 8.290 nan 0.000 0.543 159 P HA -0.015 nan 4.420 nan 0.000 0.218 159 P C 1.592 179.010 177.300 0.196 0.000 1.148 159 P CA 1.200 64.505 63.100 0.341 0.000 0.822 159 P CB 0.041 31.959 31.700 0.362 0.000 0.784 160 E N -0.775 119.521 120.200 0.160 0.000 2.077 160 E HA -0.148 4.206 4.350 0.006 0.000 0.193 160 E C 1.950 178.598 176.600 0.080 0.000 0.989 160 E CA 0.915 57.379 56.400 0.108 0.000 0.800 160 E CB -0.501 29.258 29.700 0.099 0.000 0.746 160 E HN 0.258 nan 8.360 nan 0.000 0.452 161 I N 0.376 121.007 120.570 0.103 0.000 2.202 161 I HA -0.250 3.924 4.170 0.006 0.000 0.242 161 I C 2.368 178.521 176.117 0.059 0.000 1.091 161 I CA 0.880 62.227 61.300 0.077 0.000 1.368 161 I CB -0.347 37.715 38.000 0.103 0.000 1.058 161 I HN 0.385 nan 8.210 nan 0.000 0.410 162 W N 2.759 123.963 121.300 -0.161 0.000 2.333 162 W HA -0.302 4.359 4.660 0.002 0.000 0.316 162 W C 2.597 178.961 176.519 -0.258 0.000 1.215 162 W CA 1.954 59.101 57.345 -0.330 0.000 1.278 162 W CB -0.138 28.813 29.460 -0.849 0.000 1.154 162 W HN 0.104 nan 8.180 nan 0.000 0.486 163 K N 0.321 120.659 120.400 -0.102 0.000 2.002 163 K HA -0.221 4.102 4.320 0.006 0.000 0.209 163 K C 1.473 177.984 176.600 -0.148 0.000 1.048 163 K CA 2.248 58.458 56.287 -0.130 0.000 0.930 163 K CB -0.521 31.978 32.500 -0.002 0.000 0.714 163 K HN -0.108 nan 8.250 nan 0.000 0.438 164 D N -0.118 120.230 120.400 -0.087 0.000 2.310 164 D HA -0.097 4.547 4.640 0.006 0.000 0.212 164 D C 1.388 177.619 176.300 -0.115 0.000 0.965 164 D CA 1.488 55.443 54.000 -0.076 0.000 0.879 164 D CB 0.024 40.805 40.800 -0.031 0.000 0.921 164 D HN 0.490 nan 8.370 nan 0.000 0.510 165 T N -3.036 111.412 114.554 -0.176 0.000 3.105 165 T HA 0.056 4.409 4.350 0.006 0.000 0.253 165 T C 0.219 174.733 174.700 -0.310 0.000 1.047 165 T CA -0.359 61.621 62.100 -0.200 0.000 0.944 165 T CB 0.313 69.077 68.868 -0.173 0.000 1.016 165 T HN -0.205 nan 8.240 nan 0.000 0.544 166 D N 1.591 121.767 120.400 -0.372 0.000 2.751 166 D HA -0.182 4.462 4.640 0.006 0.000 0.233 166 D C 1.304 177.199 176.300 -0.676 0.000 1.149 166 D CA 1.584 55.325 54.000 -0.433 0.000 0.682 166 D CB -1.656 38.991 40.800 -0.255 0.000 1.068 166 D HN 0.955 nan 8.370 nan 0.000 0.429 167 G N -0.380 107.724 108.800 -1.160 0.000 2.162 167 G HA2 -0.420 3.544 3.960 0.006 0.000 0.260 167 G HA3 -0.420 3.544 3.960 0.006 0.000 0.260 167 G C 1.001 175.455 174.900 -0.744 0.000 0.976 167 G CA 0.864 44.903 45.100 -1.769 0.000 0.655 167 G HN 0.509 nan 8.290 nan 0.000 0.533 168 K N -0.359 119.787 120.400 -0.423 0.000 2.426 168 K HA 0.342 4.666 4.320 0.006 0.000 0.193 168 K C 1.367 177.915 176.600 -0.087 0.000 1.028 168 K CA 0.351 56.523 56.287 -0.192 0.000 1.047 168 K CB 0.818 33.227 32.500 -0.151 0.000 0.821 168 K HN 0.405 nan 8.250 nan 0.000 0.513 169 V N 2.292 122.161 119.914 -0.075 0.000 2.617 169 V HA -0.111 4.013 4.120 0.006 0.000 0.304 169 V C 0.229 176.371 176.094 0.081 0.000 1.040 169 V CA 0.950 63.263 62.300 0.022 0.000 1.149 169 V CB 0.651 32.514 31.823 0.067 0.000 0.914 169 V HN 0.250 nan 8.190 nan 0.000 0.487 170 D N 4.091 124.539 120.400 0.080 0.000 2.469 170 D HA 0.219 4.863 4.640 0.006 0.000 0.240 170 D C -0.286 176.088 176.300 0.124 0.000 1.087 170 D CA 0.606 54.669 54.000 0.106 0.000 0.876 170 D CB 1.259 42.122 40.800 0.104 0.000 1.160 170 D HN 0.432 nan 8.370 nan 0.000 0.497 171 V N 1.392 121.367 119.914 0.101 0.000 2.808 171 V HA 0.372 4.495 4.120 0.006 0.000 0.308 171 V C -0.504 175.613 176.094 0.038 0.000 1.099 171 V CA -0.838 61.511 62.300 0.081 0.000 0.920 171 V CB 3.013 34.874 31.823 0.064 0.000 1.014 171 V HN -0.272 nan 8.190 nan 0.000 0.425 172 V N 4.621 124.552 119.914 0.028 0.000 2.487 172 V HA 0.574 4.698 4.120 0.006 0.000 0.298 172 V C -0.482 175.599 176.094 -0.023 0.000 1.028 172 V CA -0.585 61.720 62.300 0.008 0.000 0.860 172 V CB 2.085 33.923 31.823 0.025 0.000 0.991 172 V HN 0.621 nan 8.190 nan 0.000 0.427 173 V N 3.964 123.852 119.914 -0.044 0.000 2.409 173 V HA 0.910 5.034 4.120 0.006 0.000 0.291 173 V C 0.118 176.175 176.094 -0.061 0.000 1.020 173 V CA -0.327 61.935 62.300 -0.063 0.000 0.848 173 V CB 1.532 33.303 31.823 -0.087 0.000 0.990 173 V HN 1.030 nan 8.190 nan 0.000 0.430 174 A N 3.470 126.252 122.820 -0.062 0.000 2.459 174 A HA 0.823 5.146 4.320 0.006 0.000 0.296 174 A C 0.052 177.595 177.584 -0.067 0.000 1.039 174 A CA -0.115 51.881 52.037 -0.068 0.000 0.698 174 A CB 1.505 20.458 19.000 -0.079 0.000 1.261 174 A HN 1.081 nan 8.150 nan 0.000 0.405 175 G N 0.206 108.967 108.800 -0.065 0.000 2.491 175 G HA2 0.493 4.457 3.960 0.006 0.000 0.242 175 G HA3 0.493 4.457 3.960 0.006 0.000 0.242 175 G C -0.417 174.447 174.900 -0.060 0.000 1.266 175 G CA -0.124 44.940 45.100 -0.059 0.000 0.844 175 G HN 1.013 nan 8.290 nan 0.000 0.571 176 V N 2.143 122.023 119.914 -0.058 0.000 2.370 176 V HA 0.613 4.737 4.120 0.006 0.000 0.283 176 V C 0.977 177.049 176.094 -0.036 0.000 1.023 176 V CA 0.450 62.716 62.300 -0.056 0.000 0.857 176 V CB 1.035 32.819 31.823 -0.065 0.000 0.985 176 V HN 0.974 nan 8.190 nan 0.000 0.443 177 G N 2.908 111.697 108.800 -0.020 0.000 2.531 177 G HA2 0.041 4.005 3.960 0.006 0.000 0.210 177 G HA3 0.041 4.005 3.960 0.006 0.000 0.210 177 G C 1.290 176.236 174.900 0.077 0.000 1.547 177 G CA 0.940 46.062 45.100 0.037 0.000 0.740 177 G HN 0.652 nan 8.290 nan 0.000 0.611 178 T N -2.355 112.187 114.554 -0.020 0.000 3.067 178 T HA 0.370 4.724 4.350 0.006 0.000 0.257 178 T C 1.946 176.649 174.700 0.004 0.000 1.105 178 T CA 1.155 63.239 62.100 -0.026 0.000 1.104 178 T CB 0.289 69.005 68.868 -0.254 0.000 0.925 178 T HN 1.680 nan 8.240 nan 0.000 0.498 179 G N 0.371 109.151 108.800 -0.034 0.000 2.199 179 G HA2 -0.219 3.745 3.960 0.006 0.000 0.254 179 G HA3 -0.219 3.745 3.960 0.006 0.000 0.254 179 G C 1.195 176.069 174.900 -0.043 0.000 0.982 179 G CA 0.102 45.177 45.100 -0.041 0.000 0.632 179 G HN 0.908 nan 8.290 nan 0.000 0.529 180 G N 0.624 109.405 108.800 -0.031 0.000 2.440 180 G HA2 -0.018 3.946 3.960 0.006 0.000 0.218 180 G HA3 -0.018 3.946 3.960 0.006 0.000 0.218 180 G C 1.937 176.779 174.900 -0.096 0.000 1.154 180 G CA 2.208 47.324 45.100 0.026 0.000 0.767 180 G HN 0.811 nan 8.290 nan 0.000 0.552 181 S N 0.395 115.867 115.700 -0.381 0.000 2.343 181 S HA -0.128 4.346 4.470 0.006 0.000 0.219 181 S C 2.218 176.636 174.600 -0.304 0.000 1.033 181 S CA 1.147 58.911 58.200 -0.727 0.000 1.014 181 S CB -0.286 62.585 63.200 -0.548 0.000 0.915 181 S HN 0.274 nan 8.310 nan 0.000 0.435 182 I N 1.714 122.182 120.570 -0.170 0.000 2.394 182 I HA -0.145 4.029 4.170 0.006 0.000 0.251 182 I C 2.144 178.232 176.117 -0.048 0.000 1.136 182 I CA 1.446 62.693 61.300 -0.088 0.000 1.425 182 I CB -0.768 37.193 38.000 -0.065 0.000 1.079 182 I HN 0.204 nan 8.210 nan 0.000 0.425 183 T N -0.005 114.525 114.554 -0.041 0.000 2.701 183 T HA -0.070 4.284 4.350 0.006 0.000 0.263 183 T C 1.798 176.508 174.700 0.016 0.000 1.040 183 T CA 1.428 63.525 62.100 -0.006 0.000 1.147 183 T CB -1.026 67.845 68.868 0.005 0.000 0.865 183 T HN 0.525 nan 8.240 nan 0.000 0.426 184 G N 1.085 109.911 108.800 0.042 0.000 2.418 184 G HA2 -0.122 3.842 3.960 0.006 0.000 0.217 184 G HA3 -0.122 3.842 3.960 0.006 0.000 0.217 184 G C 1.556 176.507 174.900 0.085 0.000 1.158 184 G CA 0.500 45.656 45.100 0.094 0.000 0.771 184 G HN 0.485 nan 8.290 nan 0.000 0.545 185 I N 0.946 121.552 120.570 0.060 0.000 2.252 185 I HA -0.148 4.026 4.170 0.006 0.000 0.245 185 I C 2.967 179.124 176.117 0.068 0.000 1.102 185 I CA 1.067 62.411 61.300 0.073 0.000 1.385 185 I CB -0.146 37.876 38.000 0.036 0.000 1.064 185 I HN 0.082 nan 8.210 nan 0.000 0.414 186 S N 0.361 116.083 115.700 0.037 0.000 2.383 186 S HA -0.111 4.363 4.470 0.006 0.000 0.227 186 S C 2.058 176.672 174.600 0.024 0.000 1.026 186 S CA 1.073 59.294 58.200 0.035 0.000 0.981 186 S CB -0.223 62.989 63.200 0.019 0.000 0.818 186 S HN 0.360 nan 8.310 nan 0.000 0.472 187 R N 1.159 121.667 120.500 0.014 0.000 2.092 187 R HA 0.019 4.363 4.340 0.006 0.000 0.231 187 R C 2.591 178.867 176.300 -0.041 0.000 1.119 187 R CA 1.190 57.282 56.100 -0.013 0.000 0.970 187 R CB -0.477 29.816 30.300 -0.012 0.000 0.864 187 R HN 0.395 nan 8.270 nan 0.000 0.440 188 A N 1.361 124.177 122.820 -0.008 0.000 1.845 188 A HA -0.157 4.167 4.320 0.006 0.000 0.215 188 A C 2.156 179.737 177.584 -0.005 0.000 1.195 188 A CA 1.331 53.347 52.037 -0.036 0.000 0.616 188 A CB -0.528 18.541 19.000 0.115 0.000 0.832 188 A HN 0.170 nan 8.150 nan 0.000 0.443 189 I N -0.709 119.938 120.570 0.128 0.000 2.202 189 I HA -0.244 3.930 4.170 0.006 0.000 0.242 189 I C 2.494 178.610 176.117 -0.001 0.000 1.091 189 I CA 1.608 62.987 61.300 0.132 0.000 1.368 189 I CB -0.297 37.811 38.000 0.179 0.000 1.058 189 I HN 0.289 nan 8.210 nan 0.000 0.410 190 K N 0.611 121.011 120.400 0.001 0.000 2.076 190 K HA -0.011 4.313 4.320 0.006 0.000 0.204 190 K C 2.049 178.611 176.600 -0.063 0.000 1.051 190 K CA 1.159 57.437 56.287 -0.015 0.000 0.949 190 K CB 0.004 32.506 32.500 0.004 0.000 0.726 190 K HN 0.273 nan 8.250 nan 0.000 0.443 191 L N 0.459 121.626 121.223 -0.094 0.000 2.200 191 L HA -0.034 4.309 4.340 0.006 0.000 0.200 191 L C 1.654 178.400 176.870 -0.207 0.000 1.072 191 L CA 0.692 55.460 54.840 -0.120 0.000 0.787 191 L CB -0.293 41.709 42.059 -0.096 0.000 0.957 191 L HN 0.059 nan 8.230 nan 0.000 0.459 192 D N 0.118 120.316 120.400 -0.337 0.000 2.162 192 D HA -0.063 4.581 4.640 0.006 0.000 0.203 192 D C 1.804 177.650 176.300 -0.757 0.000 0.967 192 D CA 1.363 55.019 54.000 -0.572 0.000 0.840 192 D CB 0.127 40.456 40.800 -0.784 0.000 0.972 192 D HN 0.230 nan 8.370 nan 0.000 0.482 193 F N -0.229 119.467 119.950 -0.423 0.000 2.721 193 F HA 0.302 4.831 4.527 0.004 0.000 0.301 193 F C 1.807 177.335 175.800 -0.453 0.000 1.096 193 F CA 0.096 57.682 58.000 -0.691 0.000 1.308 193 F CB 0.148 38.170 39.000 -1.628 0.000 1.086 193 F HN -0.031 nan 8.300 nan 0.000 0.587 194 G N 1.338 110.046 108.800 -0.154 0.000 2.179 194 G HA2 -0.357 3.607 3.960 0.006 0.000 0.257 194 G HA3 -0.357 3.607 3.960 0.006 0.000 0.257 194 G C 0.382 175.289 174.900 0.011 0.000 1.010 194 G CA 0.329 45.396 45.100 -0.056 0.000 0.736 194 G HN 0.387 nan 8.290 nan 0.000 0.513 195 K N 0.173 120.587 120.400 0.022 0.000 2.213 195 K HA 0.460 4.784 4.320 0.006 0.000 0.270 195 K C 0.562 177.221 176.600 0.098 0.000 1.002 195 K CA -0.652 55.712 56.287 0.127 0.000 0.868 195 K CB 0.645 33.324 32.500 0.299 0.000 1.093 195 K HN 0.151 nan 8.250 nan 0.000 0.454 196 Q N 5.816 125.667 119.800 0.086 0.000 3.184 196 Q HA 0.123 4.467 4.340 0.006 0.000 0.288 196 Q C -0.020 176.029 176.000 0.081 0.000 1.412 196 Q CA -0.340 55.503 55.803 0.067 0.000 0.991 196 Q CB -0.379 28.389 28.738 0.050 0.000 1.688 196 Q HN 0.588 nan 8.270 nan 0.000 0.554 197 I N -2.181 118.447 120.570 0.098 0.000 3.211 197 I HA 0.344 4.517 4.170 0.006 0.000 0.297 197 I C -0.047 176.127 176.117 0.095 0.000 1.095 197 I CA -0.718 60.646 61.300 0.108 0.000 1.239 197 I CB 1.036 39.110 38.000 0.123 0.000 1.455 197 I HN -0.026 nan 8.210 nan 0.000 0.630 198 T N 2.567 117.189 114.554 0.114 0.000 2.743 198 T HA 0.304 4.658 4.350 0.006 0.000 0.292 198 T C -0.171 174.578 174.700 0.082 0.000 0.972 198 T CA -0.373 61.797 62.100 0.116 0.000 0.967 198 T CB 0.718 69.706 68.868 0.201 0.000 0.926 198 T HN 0.601 nan 8.240 nan 0.000 0.459 199 S N 2.812 118.546 115.700 0.057 0.000 2.438 199 S HA 0.468 4.942 4.470 0.006 0.000 0.293 199 S C -0.037 174.573 174.600 0.015 0.000 1.141 199 S CA -0.733 57.485 58.200 0.030 0.000 1.080 199 S CB 0.813 64.028 63.200 0.023 0.000 0.978 199 S HN 0.495 nan 8.310 nan 0.000 0.479 200 V N 3.154 123.064 119.914 -0.007 0.000 2.378 200 V HA 0.634 4.758 4.120 0.006 0.000 0.288 200 V C 0.338 176.410 176.094 -0.036 0.000 1.016 200 V CA -0.806 61.479 62.300 -0.024 0.000 0.840 200 V CB 1.113 32.903 31.823 -0.055 0.000 0.994 200 V HN 0.960 nan 8.190 nan 0.000 0.431 201 A N 5.016 127.816 122.820 -0.033 0.000 2.316 201 A HA 0.822 5.146 4.320 0.006 0.000 0.284 201 A C -0.451 177.104 177.584 -0.049 0.000 1.115 201 A CA -0.393 51.619 52.037 -0.043 0.000 0.812 201 A CB 1.062 20.038 19.000 -0.039 0.000 1.064 201 A HN 0.690 nan 8.150 nan 0.000 0.489 202 V N 2.396 122.276 119.914 -0.057 0.000 2.656 202 V HA 0.587 4.710 4.120 0.006 0.000 0.307 202 V C -0.213 175.839 176.094 -0.070 0.000 1.051 202 V CA -0.451 61.812 62.300 -0.061 0.000 0.893 202 V CB 1.457 33.242 31.823 -0.063 0.000 0.999 202 V HN 1.116 nan 8.190 nan 0.000 0.426 203 E N 4.599 124.752 120.200 -0.078 0.000 2.429 203 E HA 0.661 5.015 4.350 0.006 0.000 0.276 203 E C -3.187 173.334 176.600 -0.132 0.000 0.953 203 E CA -2.555 53.780 56.400 -0.108 0.000 0.787 203 E CB 2.599 32.242 29.700 -0.095 0.000 1.307 203 E HN 0.351 nan 8.360 nan 0.000 0.458 204 P HA -0.014 nan 4.420 nan 0.000 0.275 204 P C 0.610 177.837 177.300 -0.122 0.000 1.227 204 P CA -0.414 62.552 63.100 -0.223 0.000 0.781 204 P CB 1.175 32.559 31.700 -0.526 0.000 0.906 205 V N 2.843 122.720 119.914 -0.062 0.000 2.720 205 V HA -0.220 3.904 4.120 0.006 0.000 0.256 205 V C 1.404 177.488 176.094 -0.017 0.000 1.082 205 V CA 2.029 64.312 62.300 -0.029 0.000 1.101 205 V CB -0.926 30.893 31.823 -0.008 0.000 0.693 205 V HN 0.487 nan 8.190 nan 0.000 0.479 206 E N 0.017 120.208 120.200 -0.014 0.000 2.347 206 E HA 0.011 4.365 4.350 0.006 0.000 0.196 206 E C 1.177 177.795 176.600 0.031 0.000 1.008 206 E CA 0.852 57.267 56.400 0.025 0.000 0.852 206 E CB 0.132 29.880 29.700 0.080 0.000 0.783 206 E HN 0.447 nan 8.360 nan 0.000 0.505 207 S N 0.300 115.993 115.700 -0.012 0.000 2.605 207 S HA 0.175 4.649 4.470 0.006 0.000 0.142 207 S C -2.674 171.906 174.600 -0.033 0.000 1.452 207 S CA -1.029 57.177 58.200 0.009 0.000 1.240 207 S CB 0.429 63.676 63.200 0.078 0.000 1.538 207 S HN -0.073 nan 8.310 nan 0.000 0.394 208 P HA 0.155 nan 4.420 nan 0.000 0.218 208 P C 1.311 178.599 177.300 -0.020 0.000 1.793 208 P CA -0.141 62.940 63.100 -0.031 0.000 0.941 208 P CB -0.020 31.666 31.700 -0.022 0.000 1.919 209 V N -1.469 118.433 119.914 -0.019 0.000 2.490 209 V HA -0.208 3.916 4.120 0.006 0.000 0.250 209 V C 2.000 178.084 176.094 -0.016 0.000 1.061 209 V CA 1.187 63.482 62.300 -0.009 0.000 1.064 209 V CB -1.295 30.530 31.823 0.003 0.000 0.670 209 V HN 0.078 nan 8.190 nan 0.000 0.461 210 I N 0.927 121.478 120.570 -0.031 0.000 2.286 210 I HA -0.138 4.036 4.170 0.006 0.000 0.245 210 I C 2.790 178.897 176.117 -0.017 0.000 1.104 210 I CA 1.651 62.934 61.300 -0.028 0.000 1.397 210 I CB -0.514 37.463 38.000 -0.039 0.000 1.072 210 I HN 0.266 nan 8.210 nan 0.000 0.417 211 S N 0.318 116.007 115.700 -0.017 0.000 2.368 211 S HA -0.228 4.246 4.470 0.006 0.000 0.225 211 S C 1.982 176.580 174.600 -0.004 0.000 1.030 211 S CA 1.342 59.536 58.200 -0.010 0.000 0.999 211 S CB -0.294 62.900 63.200 -0.011 0.000 0.844 211 S HN 0.453 nan 8.310 nan 0.000 0.459 212 Q N 0.416 120.214 119.800 -0.004 0.000 2.050 212 Q HA -0.089 4.255 4.340 0.006 0.000 0.202 212 Q C 2.408 178.410 176.000 0.003 0.000 0.980 212 Q CA 1.690 57.494 55.803 0.001 0.000 0.840 212 Q CB -0.521 28.220 28.738 0.004 0.000 0.898 212 Q HN 0.445 nan 8.270 nan 0.000 0.424 213 T N 1.488 116.044 114.554 0.003 0.000 2.652 213 T HA -0.140 4.214 4.350 0.006 0.000 0.267 213 T C 1.798 176.501 174.700 0.004 0.000 1.039 213 T CA 1.110 63.213 62.100 0.005 0.000 1.153 213 T CB -0.290 68.580 68.868 0.004 0.000 0.863 213 T HN 0.183 nan 8.240 nan 0.000 0.428 214 L N 0.541 121.765 121.223 0.002 0.000 2.275 214 L HA 0.010 4.354 4.340 0.006 0.000 0.215 214 L C 2.662 179.534 176.870 0.005 0.000 1.119 214 L CA 0.809 55.651 54.840 0.003 0.000 0.790 214 L CB -0.465 41.595 42.059 0.002 0.000 0.919 214 L HN 0.239 nan 8.230 nan 0.000 0.443 215 A N -0.609 122.214 122.820 0.004 0.000 2.238 215 A HA 0.325 4.649 4.320 0.006 0.000 0.210 215 A C 1.744 179.332 177.584 0.005 0.000 1.179 215 A CA 0.635 52.675 52.037 0.005 0.000 0.827 215 A CB -0.206 18.797 19.000 0.005 0.000 0.856 215 A HN 0.459 nan 8.150 nan 0.000 0.488 216 G N -0.224 108.580 108.800 0.006 0.000 2.160 216 G HA2 -0.247 3.717 3.960 0.006 0.000 0.251 216 G HA3 -0.247 3.717 3.960 0.006 0.000 0.251 216 G C -0.076 174.827 174.900 0.006 0.000 1.008 216 G CA 0.551 45.654 45.100 0.006 0.000 0.724 216 G HN 0.637 nan 8.290 nan 0.000 0.514 217 E N -0.278 119.926 120.200 0.006 0.000 2.322 217 E HA 0.467 4.821 4.350 0.006 0.000 0.257 217 E C 0.419 177.023 176.600 0.007 0.000 1.155 217 E CA -0.622 55.781 56.400 0.006 0.000 0.936 217 E CB 0.706 30.409 29.700 0.005 0.000 1.130 217 E HN 0.387 nan 8.360 nan 0.000 0.465 218 E N 0.607 120.810 120.200 0.006 0.000 2.376 218 E HA 0.051 4.405 4.350 0.006 0.000 0.266 218 E C -1.091 175.515 176.600 0.009 0.000 1.009 218 E CA -0.275 56.129 56.400 0.007 0.000 0.902 218 E CB 0.636 30.340 29.700 0.006 0.000 0.972 218 E HN 0.096 nan 8.360 nan 0.000 0.439 219 V N 6.284 126.205 119.914 0.011 0.000 2.470 219 V HA 0.094 4.217 4.120 0.006 0.000 0.276 219 V C 0.085 176.189 176.094 0.016 0.000 1.040 219 V CA 0.290 62.599 62.300 0.016 0.000 1.008 219 V CB 0.452 32.288 31.823 0.021 0.000 0.990 219 V HN 0.678 nan 8.190 nan 0.000 0.477 220 K N 6.766 127.176 120.400 0.017 0.000 2.646 220 K HA 0.368 4.692 4.320 0.006 0.000 0.210 220 K C -2.647 173.968 176.600 0.025 0.000 1.020 220 K CA -1.393 54.905 56.287 0.018 0.000 1.040 220 K CB 1.830 34.338 32.500 0.013 0.000 1.253 220 K HN 0.432 nan 8.250 nan 0.000 0.532 221 P HA 0.236 nan 4.420 nan 0.000 0.273 221 P C -0.043 177.285 177.300 0.047 0.000 1.250 221 P CA -0.208 62.921 63.100 0.049 0.000 0.793 221 P CB 1.137 32.875 31.700 0.063 0.000 1.011 222 G N -0.346 108.496 108.800 0.070 0.000 2.660 222 G HA2 0.571 4.535 3.960 0.006 0.000 0.290 222 G HA3 0.571 4.535 3.960 0.006 0.000 0.290 222 G C -3.211 171.745 174.900 0.094 0.000 1.432 222 G CA -1.067 44.070 45.100 0.062 0.000 0.807 222 G HN 0.323 nan 8.290 nan 0.000 0.485 223 P HA 0.463 nan 4.420 nan 0.000 0.278 223 P C -0.913 176.419 177.300 0.054 0.000 1.238 223 P CA 0.006 63.102 63.100 -0.007 0.000 0.794 223 P CB 1.108 32.781 31.700 -0.046 0.000 0.955 224 H N -1.757 117.292 119.070 -0.035 0.000 2.948 224 H HA 0.533 5.093 4.556 0.006 0.000 0.315 224 H C -0.435 174.853 175.328 -0.066 0.000 1.360 224 H CA -0.916 55.108 56.048 -0.040 0.000 1.125 224 H CB 0.730 30.489 29.762 -0.004 0.000 1.844 224 H HN 0.129 nan 8.280 nan 0.000 0.529 225 K N 0.532 120.965 120.400 0.054 0.000 2.374 225 K HA 0.356 4.680 4.320 0.006 0.000 0.202 225 K C -0.163 176.550 176.600 0.189 0.000 1.040 225 K CA 0.004 56.259 56.287 -0.053 0.000 1.085 225 K CB 0.652 32.887 32.500 -0.442 0.000 0.873 225 K HN 0.450 nan 8.250 nan 0.000 0.539 226 I N 2.950 123.780 120.570 0.433 0.000 2.270 226 I HA 0.019 4.193 4.170 0.006 0.000 0.300 226 I C 0.173 176.450 176.117 0.267 0.000 1.186 226 I CA -0.456 61.025 61.300 0.303 0.000 1.431 226 I CB -0.400 37.711 38.000 0.184 0.000 1.485 226 I HN 0.104 nan 8.210 nan 0.000 0.650 227 Q N 4.049 123.940 119.800 0.152 0.000 2.330 227 Q HA 0.247 4.591 4.340 0.006 0.000 0.279 227 Q C 1.024 177.085 176.000 0.101 0.000 1.024 227 Q CA 1.383 57.247 55.803 0.101 0.000 0.900 227 Q CB 0.785 29.555 28.738 0.054 0.000 1.221 227 Q HN 0.809 nan 8.270 nan 0.000 0.396 228 G N 2.933 111.795 108.800 0.103 0.000 2.307 228 G HA2 -0.214 3.750 3.960 0.006 0.000 0.210 228 G HA3 -0.214 3.750 3.960 0.006 0.000 0.210 228 G C 0.115 175.067 174.900 0.087 0.000 1.005 228 G CA 0.030 45.176 45.100 0.078 0.000 0.634 228 G HN 0.927 nan 8.290 nan 0.000 0.496 229 I N -3.132 117.511 120.570 0.122 0.000 3.445 229 I HA 0.798 4.972 4.170 0.006 0.000 0.303 229 I C 1.100 177.299 176.117 0.136 0.000 1.129 229 I CA -0.685 60.663 61.300 0.080 0.000 0.989 229 I CB 1.752 39.752 38.000 0.000 0.000 1.314 229 I HN 1.621 nan 8.210 nan 0.000 0.488 230 G N 1.345 110.156 108.800 0.017 0.000 2.351 230 G HA2 -0.110 3.854 3.960 0.006 0.000 0.297 230 G HA3 -0.110 3.854 3.960 0.006 0.000 0.297 230 G C 0.593 175.619 174.900 0.209 0.000 1.054 230 G CA 0.342 45.456 45.100 0.024 0.000 1.123 230 G HN 1.368 nan 8.290 nan 0.000 0.512 231 A N -0.109 122.765 122.820 0.091 0.000 2.209 231 A HA 0.509 4.833 4.320 0.006 0.000 0.212 231 A C 2.656 180.353 177.584 0.188 0.000 1.158 231 A CA 1.758 53.872 52.037 0.127 0.000 0.742 231 A CB -0.316 18.690 19.000 0.010 0.000 0.790 231 A HN 2.688 nan 8.150 nan 0.000 0.472 232 G N -2.086 106.782 108.800 0.114 0.000 2.143 232 G HA2 -0.217 3.747 3.960 0.006 0.000 0.249 232 G HA3 -0.217 3.747 3.960 0.006 0.000 0.249 232 G C 0.064 175.099 174.900 0.226 0.000 0.981 232 G CA 0.563 45.754 45.100 0.153 0.000 0.665 232 G HN 1.681 nan 8.290 nan 0.000 0.528 233 F N -2.199 117.725 119.950 -0.044 0.000 2.779 233 F HA 0.767 5.298 4.527 0.007 0.000 0.316 233 F C -0.817 174.961 175.800 -0.036 0.000 1.164 233 F CA -2.168 55.799 58.000 -0.055 0.000 0.924 233 F CB 0.756 39.696 39.000 -0.101 0.000 1.348 233 F HN -0.045 nan 8.300 nan 0.000 0.467 234 I N 2.876 123.431 120.570 -0.024 0.000 2.291 234 I HA 0.348 4.522 4.170 0.006 0.000 0.290 234 I C -2.397 173.662 176.117 -0.097 0.000 1.050 234 I CA -2.151 59.074 61.300 -0.124 0.000 1.245 234 I CB 0.115 38.115 38.000 -0.001 0.000 1.405 234 I HN 0.378 nan 8.210 nan 0.000 0.478 235 P HA 0.245 nan 4.420 nan 0.000 0.274 235 P C 0.595 177.955 177.300 0.101 0.000 1.231 235 P CA -0.468 62.627 63.100 -0.008 0.000 0.790 235 P CB 1.067 32.784 31.700 0.028 0.000 0.951 236 K N 0.786 121.292 120.400 0.176 0.000 2.283 236 K HA -0.065 4.259 4.320 0.006 0.000 0.202 236 K C 0.949 177.600 176.600 0.085 0.000 1.048 236 K CA 0.929 57.285 56.287 0.116 0.000 0.948 236 K CB -0.191 32.379 32.500 0.118 0.000 0.742 236 K HN 0.351 nan 8.250 nan 0.000 0.458 237 N N 0.894 119.652 118.700 0.097 0.000 2.383 237 N HA -0.016 4.728 4.740 0.006 0.000 0.192 237 N C -0.582 174.946 175.510 0.030 0.000 1.141 237 N CA 0.182 53.268 53.050 0.060 0.000 0.851 237 N CB 0.220 38.741 38.487 0.057 0.000 0.976 237 N HN 0.049 nan 8.380 nan 0.000 0.465 238 L N 1.229 122.463 121.223 0.019 0.000 2.262 238 L HA 0.302 4.646 4.340 0.006 0.000 0.288 238 L C -0.493 176.378 176.870 0.002 0.000 1.035 238 L CA -0.599 54.237 54.840 -0.006 0.000 0.820 238 L CB 0.997 43.036 42.059 -0.033 0.000 1.204 238 L HN -0.176 nan 8.230 nan 0.000 0.424 239 D N 4.718 125.119 120.400 0.001 0.000 2.453 239 D HA 0.112 4.756 4.640 0.006 0.000 0.223 239 D C 1.194 177.494 176.300 0.000 0.000 1.183 239 D CA 0.053 54.055 54.000 0.005 0.000 0.933 239 D CB 0.470 41.274 40.800 0.006 0.000 1.038 239 D HN 0.672 nan 8.370 nan 0.000 0.513 240 L N 1.890 123.113 121.223 0.000 0.000 2.187 240 L HA -0.189 4.155 4.340 0.006 0.000 0.213 240 L C 2.196 179.068 176.870 0.002 0.000 1.100 240 L CA 0.724 55.563 54.840 -0.001 0.000 0.765 240 L CB -0.240 41.819 42.059 0.000 0.000 0.904 240 L HN 0.275 nan 8.230 nan 0.000 0.437 241 S N 0.585 116.288 115.700 0.004 0.000 2.419 241 S HA -0.119 4.355 4.470 0.006 0.000 0.233 241 S C 1.593 176.197 174.600 0.006 0.000 1.016 241 S CA 1.311 59.514 58.200 0.005 0.000 0.974 241 S CB -0.250 62.953 63.200 0.005 0.000 0.786 241 S HN 0.522 nan 8.310 nan 0.000 0.492 242 I N -1.389 119.184 120.570 0.005 0.000 3.883 242 I HA 0.311 4.485 4.170 0.006 0.000 0.326 242 I C -0.189 175.934 176.117 0.010 0.000 1.283 242 I CA -0.321 60.984 61.300 0.008 0.000 1.161 242 I CB -0.191 37.813 38.000 0.006 0.000 1.012 242 I HN -0.028 nan 8.210 nan 0.000 0.421 243 I N 2.544 123.118 120.570 0.007 0.000 2.371 243 I HA 0.150 4.324 4.170 0.006 0.000 0.290 243 I C 0.560 176.686 176.117 0.015 0.000 1.028 243 I CA 0.213 61.517 61.300 0.006 0.000 1.345 243 I CB 0.748 38.746 38.000 -0.002 0.000 1.407 243 I HN 0.233 nan 8.210 nan 0.000 0.501 244 D N 5.085 125.500 120.400 0.024 0.000 2.338 244 D HA 0.080 4.724 4.640 0.006 0.000 0.208 244 D C 0.878 177.201 176.300 0.039 0.000 0.997 244 D CA 0.574 54.595 54.000 0.036 0.000 0.880 244 D CB 1.143 41.975 40.800 0.053 0.000 0.980 244 D HN 0.468 nan 8.370 nan 0.000 0.509 245 R N 0.123 120.641 120.500 0.031 0.000 2.680 245 R HA 0.437 4.781 4.340 0.006 0.000 0.269 245 R C -2.119 174.185 176.300 0.006 0.000 1.026 245 R CA -0.481 55.637 56.100 0.029 0.000 0.889 245 R CB 2.093 32.424 30.300 0.052 0.000 1.241 245 R HN -0.270 nan 8.270 nan 0.000 0.463 246 V N 3.165 123.080 119.914 0.001 0.000 2.483 246 V HA 0.437 4.561 4.120 0.006 0.000 0.297 246 V C -0.791 175.293 176.094 -0.017 0.000 1.027 246 V CA -0.845 61.447 62.300 -0.014 0.000 0.855 246 V CB 1.724 33.538 31.823 -0.015 0.000 0.995 246 V HN 0.675 nan 8.190 nan 0.000 0.424 247 E N 2.567 122.749 120.200 -0.030 0.000 2.183 247 E HA 0.559 4.913 4.350 0.006 0.000 0.271 247 E C -0.163 176.415 176.600 -0.036 0.000 0.919 247 E CA -0.361 56.020 56.400 -0.031 0.000 0.781 247 E CB 2.351 32.024 29.700 -0.045 0.000 1.140 247 E HN 0.825 nan 8.360 nan 0.000 0.402 248 T N -1.344 113.192 114.554 -0.030 0.000 2.895 248 T HA 0.708 5.062 4.350 0.006 0.000 0.283 248 T C 0.023 174.706 174.700 -0.029 0.000 1.014 248 T CA -0.740 61.339 62.100 -0.035 0.000 1.037 248 T CB 1.185 70.037 68.868 -0.027 0.000 1.006 248 T HN 0.096 nan 8.240 nan 0.000 0.468 249 V N 2.943 122.836 119.914 -0.035 0.000 2.841 249 V HA 0.435 4.559 4.120 0.006 0.000 0.310 249 V C -0.364 175.724 176.094 -0.010 0.000 1.090 249 V CA -1.122 61.166 62.300 -0.020 0.000 0.930 249 V CB 2.044 33.852 31.823 -0.024 0.000 1.014 249 V HN 1.144 nan 8.190 nan 0.000 0.425 250 D N 2.089 122.497 120.400 0.014 0.000 2.312 250 D HA 0.203 4.847 4.640 0.006 0.000 0.248 250 D C 0.742 177.091 176.300 0.081 0.000 1.086 250 D CA -0.327 53.698 54.000 0.042 0.000 0.948 250 D CB 1.981 42.810 40.800 0.049 0.000 1.162 250 D HN 0.316 nan 8.370 nan 0.000 0.446 251 S N 0.856 116.645 115.700 0.149 0.000 2.370 251 S HA -0.167 4.307 4.470 0.006 0.000 0.226 251 S C 1.159 175.935 174.600 0.293 0.000 1.033 251 S CA 1.224 59.600 58.200 0.293 0.000 1.011 251 S CB -0.229 63.193 63.200 0.369 0.000 0.852 251 S HN 0.533 nan 8.310 nan 0.000 0.457 252 D N 1.071 121.617 120.400 0.242 0.000 2.117 252 D HA -0.056 4.588 4.640 0.006 0.000 0.197 252 D C 2.116 178.384 176.300 -0.053 0.000 0.987 252 D CA 1.304 55.344 54.000 0.067 0.000 0.829 252 D CB -0.700 40.160 40.800 0.100 0.000 0.961 252 D HN 0.309 nan 8.370 nan 0.000 0.460 253 T N 0.288 114.844 114.554 0.003 0.000 2.821 253 T HA -0.062 4.291 4.350 0.006 0.000 0.267 253 T C 1.961 176.645 174.700 -0.026 0.000 1.046 253 T CA 1.262 63.358 62.100 -0.007 0.000 1.139 253 T CB -0.238 68.639 68.868 0.015 0.000 0.871 253 T HN 0.179 nan 8.240 nan 0.000 0.454 254 A N 1.303 124.112 122.820 -0.018 0.000 1.902 254 A HA -0.011 4.313 4.320 0.006 0.000 0.217 254 A C 2.224 179.755 177.584 -0.089 0.000 1.181 254 A CA 1.243 53.263 52.037 -0.029 0.000 0.623 254 A CB -0.755 18.254 19.000 0.016 0.000 0.818 254 A HN 0.413 nan 8.150 nan 0.000 0.443 255 L N -0.300 120.807 121.223 -0.194 0.000 2.027 255 L HA -0.014 4.330 4.340 0.006 0.000 0.206 255 L C 2.655 179.381 176.870 -0.240 0.000 1.074 255 L CA 2.214 56.838 54.840 -0.361 0.000 0.745 255 L CB -0.752 40.764 42.059 -0.905 0.000 0.898 255 L HN 0.318 nan 8.230 nan 0.000 0.433 256 A N -1.648 121.068 122.820 -0.173 0.000 1.933 256 A HA -0.179 4.145 4.320 0.006 0.000 0.218 256 A C 2.237 179.818 177.584 -0.005 0.000 1.175 256 A CA 2.184 54.174 52.037 -0.078 0.000 0.628 256 A CB -1.138 17.837 19.000 -0.043 0.000 0.814 256 A HN 0.526 nan 8.150 nan 0.000 0.444 257 T N 0.159 114.716 114.554 0.006 0.000 2.777 257 T HA 0.050 4.404 4.350 0.006 0.000 0.266 257 T C 2.226 176.942 174.700 0.025 0.000 1.040 257 T CA 1.356 63.498 62.100 0.070 0.000 1.141 257 T CB -0.376 68.507 68.868 0.025 0.000 0.868 257 T HN 0.578 nan 8.240 nan 0.000 0.444 258 A N 1.851 124.646 122.820 -0.041 0.000 1.933 258 A HA -0.098 4.226 4.320 0.006 0.000 0.218 258 A C 2.371 179.946 177.584 -0.016 0.000 1.175 258 A CA 1.305 53.311 52.037 -0.051 0.000 0.628 258 A CB -0.458 18.492 19.000 -0.083 0.000 0.814 258 A HN 0.398 nan 8.150 nan 0.000 0.444 259 R N -0.789 119.698 120.500 -0.021 0.000 2.092 259 R HA -0.047 4.297 4.340 0.006 0.000 0.231 259 R C 2.407 178.765 176.300 0.096 0.000 1.119 259 R CA 1.396 57.521 56.100 0.042 0.000 0.970 259 R CB -0.245 30.084 30.300 0.047 0.000 0.864 259 R HN 0.473 nan 8.270 nan 0.000 0.440 260 R N 0.416 120.986 120.500 0.116 0.000 2.092 260 R HA -0.037 4.306 4.340 0.006 0.000 0.231 260 R C 2.276 178.707 176.300 0.218 0.000 1.119 260 R CA 0.948 57.147 56.100 0.166 0.000 0.970 260 R CB -0.271 30.184 30.300 0.258 0.000 0.864 260 R HN 0.205 nan 8.270 nan 0.000 0.440 261 L N 0.314 121.655 121.223 0.197 0.000 2.046 261 L HA -0.206 4.138 4.340 0.006 0.000 0.208 261 L C 2.666 179.601 176.870 0.108 0.000 1.077 261 L CA 1.301 56.229 54.840 0.146 0.000 0.747 261 L CB -0.269 41.794 42.059 0.006 0.000 0.896 261 L HN 0.284 nan 8.230 nan 0.000 0.432 262 M N -0.684 118.966 119.600 0.084 0.000 2.077 262 M HA -0.167 4.316 4.480 0.006 0.000 0.261 262 M C 2.300 178.641 176.300 0.068 0.000 1.070 262 M CA 2.079 57.424 55.300 0.073 0.000 1.125 262 M CB -0.058 32.595 32.600 0.089 0.000 1.339 262 M HN 0.235 nan 8.290 nan 0.000 0.409 263 A N -0.298 122.563 122.820 0.067 0.000 1.968 263 A HA -0.106 4.218 4.320 0.006 0.000 0.217 263 A C 1.731 179.313 177.584 -0.003 0.000 1.169 263 A CA 1.548 53.602 52.037 0.028 0.000 0.638 263 A CB -0.461 18.550 19.000 0.017 0.000 0.812 263 A HN 0.694 nan 8.150 nan 0.000 0.446 264 E N -1.110 119.095 120.200 0.009 0.000 2.389 264 E HA 0.020 4.374 4.350 0.006 0.000 0.199 264 E C 0.897 177.549 176.600 0.087 0.000 0.978 264 E CA 0.341 56.700 56.400 -0.069 0.000 0.912 264 E CB 0.277 29.858 29.700 -0.199 0.000 0.907 264 E HN 0.512 nan 8.360 nan 0.000 0.494 265 E N -0.425 119.870 120.200 0.158 0.000 2.514 265 E HA 0.108 4.462 4.350 0.006 0.000 0.215 265 E C 0.868 177.532 176.600 0.107 0.000 0.946 265 E CA 0.472 56.983 56.400 0.184 0.000 1.038 265 E CB 1.446 31.274 29.700 0.213 0.000 1.069 265 E HN 0.248 nan 8.360 nan 0.000 0.503 266 G N 2.444 111.291 108.800 0.079 0.000 2.198 266 G HA2 -0.273 3.691 3.960 0.006 0.000 0.257 266 G HA3 -0.273 3.691 3.960 0.006 0.000 0.257 266 G C 0.124 175.052 174.900 0.047 0.000 1.042 266 G CA 0.323 45.455 45.100 0.054 0.000 0.791 266 G HN 0.228 nan 8.290 nan 0.000 0.502 267 I N 0.416 121.016 120.570 0.050 0.000 2.362 267 I HA 0.370 4.544 4.170 0.006 0.000 0.289 267 I C 0.544 176.674 176.117 0.023 0.000 0.994 267 I CA -0.924 60.395 61.300 0.032 0.000 1.158 267 I CB 1.493 39.508 38.000 0.025 0.000 1.315 267 I HN -0.050 nan 8.210 nan 0.000 0.451 268 L N 7.061 128.293 121.223 0.014 0.000 2.315 268 L HA 0.635 4.979 4.340 0.006 0.000 0.278 268 L C 0.277 177.144 176.870 -0.005 0.000 1.088 268 L CA -0.151 54.692 54.840 0.006 0.000 0.899 268 L CB 0.250 42.309 42.059 -0.001 0.000 1.277 268 L HN 0.640 nan 8.230 nan 0.000 0.431 269 A N 1.886 124.699 122.820 -0.012 0.000 2.386 269 A HA 0.895 5.219 4.320 0.006 0.000 0.308 269 A C 0.204 177.772 177.584 -0.027 0.000 1.128 269 A CA -0.298 51.728 52.037 -0.019 0.000 0.789 269 A CB 1.309 20.291 19.000 -0.030 0.000 1.325 269 A HN 0.556 nan 8.150 nan 0.000 0.437 270 G N -0.786 108.003 108.800 -0.019 0.000 2.616 270 G HA2 0.411 4.375 3.960 0.006 0.000 0.268 270 G HA3 0.411 4.375 3.960 0.006 0.000 0.268 270 G C 0.898 175.784 174.900 -0.023 0.000 1.213 270 G CA 0.041 45.131 45.100 -0.017 0.000 0.926 270 G HN 1.019 nan 8.290 nan 0.000 0.523 271 I N 0.070 120.635 120.570 -0.008 0.000 2.264 271 I HA -0.235 3.939 4.170 0.006 0.000 0.248 271 I C 2.822 178.943 176.117 0.007 0.000 1.111 271 I CA 2.206 63.506 61.300 0.000 0.000 1.382 271 I CB 0.034 38.074 38.000 0.066 0.000 1.060 271 I HN 0.527 nan 8.210 nan 0.000 0.418 272 S N -0.603 115.108 115.700 0.017 0.000 2.447 272 S HA -0.116 4.357 4.470 0.006 0.000 0.233 272 S C 1.938 176.523 174.600 -0.026 0.000 1.006 272 S CA 1.254 59.458 58.200 0.006 0.000 0.957 272 S CB -0.467 62.742 63.200 0.016 0.000 0.773 272 S HN 0.494 nan 8.310 nan 0.000 0.507 273 S N 1.700 117.379 115.700 -0.034 0.000 2.383 273 S HA 0.102 4.576 4.470 0.006 0.000 0.227 273 S C 2.110 176.657 174.600 -0.088 0.000 1.026 273 S CA 0.956 59.121 58.200 -0.059 0.000 0.981 273 S CB -1.002 62.166 63.200 -0.054 0.000 0.818 273 S HN 0.758 nan 8.310 nan 0.000 0.472 274 G N 1.381 110.135 108.800 -0.077 0.000 2.408 274 G HA2 -0.028 3.936 3.960 0.006 0.000 0.217 274 G HA3 -0.028 3.936 3.960 0.006 0.000 0.217 274 G C 1.537 176.389 174.900 -0.078 0.000 1.150 274 G CA 0.847 45.893 45.100 -0.091 0.000 0.776 274 G HN 0.557 nan 8.290 nan 0.000 0.542 275 A N 1.260 124.049 122.820 -0.053 0.000 1.877 275 A HA 0.269 4.593 4.320 0.006 0.000 0.216 275 A C 2.826 180.372 177.584 -0.064 0.000 1.186 275 A CA 2.271 54.281 52.037 -0.044 0.000 0.620 275 A CB -0.839 18.143 19.000 -0.030 0.000 0.822 275 A HN 0.754 nan 8.150 nan 0.000 0.443 276 A N -0.674 122.101 122.820 -0.074 0.000 1.902 276 A HA 0.000 4.324 4.320 0.006 0.000 0.217 276 A C 2.227 179.743 177.584 -0.112 0.000 1.181 276 A CA 1.807 53.793 52.037 -0.086 0.000 0.623 276 A CB -0.908 18.044 19.000 -0.082 0.000 0.818 276 A HN 0.393 nan 8.150 nan 0.000 0.443 277 V N -0.208 119.614 119.914 -0.153 0.000 2.427 277 V HA -0.208 3.916 4.120 0.006 0.000 0.248 277 V C 3.031 179.027 176.094 -0.164 0.000 1.051 277 V CA 1.751 63.913 62.300 -0.230 0.000 1.048 277 V CB -1.117 30.451 31.823 -0.424 0.000 0.666 277 V HN 0.615 nan 8.190 nan 0.000 0.456 278 A N 0.067 122.825 122.820 -0.103 0.000 1.902 278 A HA -0.138 4.186 4.320 0.006 0.000 0.217 278 A C 2.412 179.980 177.584 -0.026 0.000 1.181 278 A CA 2.138 54.161 52.037 -0.023 0.000 0.623 278 A CB -0.708 18.286 19.000 -0.009 0.000 0.818 278 A HN 0.563 nan 8.150 nan 0.000 0.443 279 A N -0.309 122.478 122.820 -0.054 0.000 1.898 279 A HA 0.231 4.555 4.320 0.006 0.000 0.216 279 A C 2.487 180.017 177.584 -0.089 0.000 1.181 279 A CA 1.892 53.891 52.037 -0.064 0.000 0.620 279 A CB -0.936 18.022 19.000 -0.070 0.000 0.819 279 A HN 1.021 nan 8.150 nan 0.000 0.442 280 A N -0.187 122.573 122.820 -0.100 0.000 1.930 280 A HA -0.161 4.163 4.320 0.006 0.000 0.217 280 A C 1.837 179.371 177.584 -0.084 0.000 1.175 280 A CA 2.064 54.029 52.037 -0.120 0.000 0.627 280 A CB -0.609 18.324 19.000 -0.113 0.000 0.815 280 A HN 0.499 nan 8.150 nan 0.000 0.443 281 D N -0.703 119.684 120.400 -0.021 0.000 2.144 281 D HA -0.159 4.485 4.640 0.006 0.000 0.200 281 D C 2.093 178.414 176.300 0.034 0.000 0.978 281 D CA 1.259 55.298 54.000 0.066 0.000 0.833 281 D CB -0.157 40.762 40.800 0.198 0.000 0.961 281 D HN 0.457 nan 8.370 nan 0.000 0.470 282 R N -0.272 120.228 120.500 0.001 0.000 2.081 282 R HA -0.059 4.285 4.340 0.006 0.000 0.235 282 R C 2.283 178.566 176.300 -0.028 0.000 1.131 282 R CA 1.009 57.108 56.100 -0.003 0.000 0.960 282 R CB -0.194 30.099 30.300 -0.010 0.000 0.856 282 R HN 0.251 nan 8.270 nan 0.000 0.436 283 L N -0.011 121.134 121.223 -0.131 0.000 2.109 283 L HA 0.005 4.349 4.340 0.006 0.000 0.207 283 L C 2.620 179.391 176.870 -0.166 0.000 1.086 283 L CA 0.967 55.627 54.840 -0.300 0.000 0.760 283 L CB -0.498 41.105 42.059 -0.761 0.000 0.910 283 L HN 0.278 nan 8.230 nan 0.000 0.437 284 A N 0.105 122.870 122.820 -0.091 0.000 2.125 284 A HA -0.155 4.169 4.320 0.006 0.000 0.219 284 A C 2.012 179.684 177.584 0.147 0.000 1.156 284 A CA 1.309 53.376 52.037 0.050 0.000 0.671 284 A CB -0.265 18.766 19.000 0.051 0.000 0.794 284 A HN 0.342 nan 8.150 nan 0.000 0.459 285 K N -0.629 119.835 120.400 0.106 0.000 2.397 285 K HA 0.359 4.683 4.320 0.006 0.000 0.202 285 K C -0.606 176.051 176.600 0.095 0.000 1.022 285 K CA -0.186 56.151 56.287 0.084 0.000 1.141 285 K CB 0.226 32.749 32.500 0.037 0.000 0.857 285 K HN 0.366 nan 8.250 nan 0.000 0.514 286 L N 1.225 122.556 121.223 0.180 0.000 2.307 286 L HA 0.206 4.550 4.340 0.006 0.000 0.282 286 L C -1.699 175.285 176.870 0.191 0.000 1.051 286 L CA -2.150 52.807 54.840 0.195 0.000 0.804 286 L CB 1.271 43.522 42.059 0.320 0.000 1.197 286 L HN -0.184 nan 8.230 nan 0.000 0.431 287 P HA -0.225 nan 4.420 nan 0.000 0.216 287 P C 1.147 178.475 177.300 0.047 0.000 1.150 287 P CA 1.164 64.316 63.100 0.086 0.000 0.843 287 P CB 0.152 31.878 31.700 0.043 0.000 0.787 288 E N -1.257 118.926 120.200 -0.028 0.000 2.265 288 E HA -0.163 4.190 4.350 0.006 0.000 0.196 288 E C 0.672 177.073 176.600 -0.331 0.000 0.996 288 E CA 1.038 57.307 56.400 -0.219 0.000 0.832 288 E CB -0.895 28.580 29.700 -0.375 0.000 0.756 288 E HN 0.274 nan 8.360 nan 0.000 0.491 289 F N 0.305 120.283 119.950 0.046 0.000 2.639 289 F HA 0.468 4.999 4.527 0.006 0.000 0.302 289 F C 1.981 177.812 175.800 0.051 0.000 1.097 289 F CA -0.048 57.977 58.000 0.043 0.000 1.294 289 F CB 0.560 39.585 39.000 0.043 0.000 1.027 289 F HN 0.075 nan 8.300 nan 0.000 0.550 290 A N -0.115 122.815 122.820 0.183 0.000 1.908 290 A HA -0.170 4.154 4.320 0.006 0.000 0.218 290 A C 1.718 179.315 177.584 0.022 0.000 1.181 290 A CA 1.971 54.092 52.037 0.140 0.000 0.627 290 A CB -0.388 18.706 19.000 0.156 0.000 0.818 290 A HN 0.200 nan 8.150 nan 0.000 0.445 291 D N -0.098 120.316 120.400 0.023 0.000 2.342 291 D HA 0.099 4.743 4.640 0.006 0.000 0.221 291 D C -0.224 176.089 176.300 0.020 0.000 1.101 291 D CA 0.264 54.262 54.000 -0.004 0.000 0.837 291 D CB 0.256 41.048 40.800 -0.012 0.000 0.938 291 D HN 0.233 nan 8.370 nan 0.000 0.508 292 K N 0.985 121.427 120.400 0.070 0.000 2.138 292 K HA 0.313 4.637 4.320 0.006 0.000 0.263 292 K C -0.138 176.509 176.600 0.080 0.000 0.965 292 K CA -1.111 55.235 56.287 0.098 0.000 0.868 292 K CB 2.229 34.851 32.500 0.203 0.000 1.083 292 K HN -0.029 nan 8.250 nan 0.000 0.443 293 L N 3.985 125.240 121.223 0.052 0.000 2.278 293 L HA 0.351 4.695 4.340 0.006 0.000 0.287 293 L C -0.672 176.220 176.870 0.036 0.000 1.072 293 L CA -0.028 54.828 54.840 0.026 0.000 0.819 293 L CB 0.048 42.106 42.059 -0.001 0.000 1.176 293 L HN 0.487 nan 8.230 nan 0.000 0.435 294 I N 6.063 126.646 120.570 0.021 0.000 2.312 294 I HA 0.323 4.497 4.170 0.006 0.000 0.290 294 I C -0.563 175.545 176.117 -0.015 0.000 1.008 294 I CA -0.688 60.611 61.300 -0.003 0.000 1.226 294 I CB 1.506 39.483 38.000 -0.039 0.000 1.371 294 I HN 0.236 nan 8.210 nan 0.000 0.468 295 V N 7.497 127.405 119.914 -0.010 0.000 2.370 295 V HA 0.360 4.484 4.120 0.006 0.000 0.279 295 V C 0.024 176.101 176.094 -0.028 0.000 1.029 295 V CA -0.632 61.660 62.300 -0.014 0.000 0.870 295 V CB 1.763 33.589 31.823 0.005 0.000 0.984 295 V HN 0.403 nan 8.190 nan 0.000 0.451 296 V N 5.770 125.659 119.914 -0.042 0.000 2.417 296 V HA 0.461 4.584 4.120 0.006 0.000 0.291 296 V C -0.017 176.047 176.094 -0.051 0.000 1.024 296 V CA -0.699 61.566 62.300 -0.058 0.000 0.861 296 V CB 1.780 33.551 31.823 -0.086 0.000 0.985 296 V HN 0.575 nan 8.190 nan 0.000 0.436 297 I N 5.683 126.224 120.570 -0.049 0.000 2.416 297 I HA 0.253 4.427 4.170 0.006 0.000 0.288 297 I C 0.014 176.103 176.117 -0.047 0.000 1.051 297 I CA 0.036 61.311 61.300 -0.042 0.000 1.375 297 I CB 0.983 38.952 38.000 -0.051 0.000 1.407 297 I HN 0.437 nan 8.210 nan 0.000 0.516 298 L N 8.852 130.053 121.223 -0.036 0.000 2.283 298 L HA 0.262 4.606 4.340 0.006 0.000 0.281 298 L C -1.530 175.331 176.870 -0.016 0.000 1.033 298 L CA -1.444 53.375 54.840 -0.036 0.000 0.848 298 L CB 1.131 43.168 42.059 -0.036 0.000 1.226 298 L HN 0.297 nan 8.230 nan 0.000 0.429 299 P HA -0.113 nan 4.420 nan 0.000 0.218 299 P C 0.239 177.549 177.300 0.017 0.000 1.148 299 P CA 0.902 64.001 63.100 -0.001 0.000 0.822 299 P CB 0.317 32.013 31.700 -0.008 0.000 0.784 300 S N -3.113 112.598 115.700 0.017 0.000 2.596 300 S HA 0.769 5.243 4.470 0.006 0.000 0.270 300 S C -1.012 173.607 174.600 0.031 0.000 1.155 300 S CA -0.844 57.378 58.200 0.037 0.000 0.827 300 S CB 1.657 64.882 63.200 0.041 0.000 1.130 300 S HN 0.088 nan 8.310 nan 0.000 0.467 301 A N 0.678 123.528 122.820 0.050 0.000 2.281 301 A HA 0.901 5.225 4.320 0.006 0.000 0.329 301 A C -0.034 177.546 177.584 -0.007 0.000 1.122 301 A CA -0.696 51.354 52.037 0.021 0.000 0.850 301 A CB 1.351 20.369 19.000 0.031 0.000 1.207 301 A HN 1.272 nan 8.150 nan 0.000 0.495 302 S N -0.742 114.939 115.700 -0.031 0.000 2.521 302 S HA 0.425 4.898 4.470 0.006 0.000 0.295 302 S C 0.362 174.921 174.600 -0.068 0.000 1.098 302 S CA -0.292 57.881 58.200 -0.045 0.000 0.999 302 S CB 1.130 64.308 63.200 -0.036 0.000 1.034 302 S HN 0.738 nan 8.310 nan 0.000 0.483 303 E N 4.295 124.437 120.200 -0.096 0.000 2.479 303 E HA 0.080 4.434 4.350 0.006 0.000 0.193 303 E C 0.298 176.870 176.600 -0.047 0.000 1.049 303 E CA -0.045 56.290 56.400 -0.109 0.000 0.870 303 E CB -0.013 29.578 29.700 -0.180 0.000 0.944 303 E HN 0.732 nan 8.360 nan 0.000 0.492 304 R N -0.604 119.883 120.500 -0.022 0.000 2.888 304 R HA 0.429 4.773 4.340 0.006 0.000 0.266 304 R C -0.896 175.438 176.300 0.056 0.000 1.020 304 R CA -1.076 55.038 56.100 0.023 0.000 0.963 304 R CB 0.585 30.895 30.300 0.017 0.000 1.197 304 R HN -0.080 nan 8.270 nan 0.000 0.481 305 Y N 2.041 122.330 120.300 -0.018 0.000 2.411 305 Y HA 0.206 4.759 4.550 0.006 0.000 0.333 305 Y C -0.388 175.506 175.900 -0.010 0.000 1.186 305 Y CA -0.462 57.629 58.100 -0.016 0.000 1.381 305 Y CB 0.734 39.185 38.460 -0.014 0.000 1.273 305 Y HN 0.496 nan 8.280 nan 0.000 0.546 306 L N 7.542 128.300 121.223 -0.775 0.000 2.404 306 L HA 0.192 4.536 4.340 0.006 0.000 0.277 306 L C 0.562 176.953 176.870 -0.798 0.000 1.184 306 L CA -0.329 54.158 54.840 -0.589 0.000 1.013 306 L CB -0.760 41.049 42.059 -0.417 0.000 1.318 306 L HN 0.736 nan 8.230 nan 0.000 0.435 307 S N 0.289 115.764 115.700 -0.375 0.000 2.624 307 S HA 0.174 4.647 4.470 0.006 0.000 0.263 307 S C 1.249 175.845 174.600 -0.005 0.000 1.287 307 S CA -0.451 57.698 58.200 -0.085 0.000 0.990 307 S CB 1.277 64.544 63.200 0.112 0.000 0.950 307 S HN 0.501 nan 8.310 nan 0.000 0.561 308 T N 1.616 116.219 114.554 0.082 0.000 2.746 308 T HA -0.069 4.285 4.350 0.006 0.000 0.267 308 T C 2.190 176.974 174.700 0.141 0.000 1.039 308 T CA 1.591 63.785 62.100 0.156 0.000 1.142 308 T CB -1.004 67.947 68.868 0.139 0.000 0.866 308 T HN 0.811 nan 8.240 nan 0.000 0.444 309 A N 1.396 124.269 122.820 0.089 0.000 1.908 309 A HA -0.079 4.245 4.320 0.006 0.000 0.218 309 A C 2.227 179.845 177.584 0.057 0.000 1.181 309 A CA 1.447 53.520 52.037 0.060 0.000 0.627 309 A CB -0.898 18.131 19.000 0.049 0.000 0.818 309 A HN 0.413 nan 8.150 nan 0.000 0.445 310 L N -1.497 119.763 121.223 0.061 0.000 2.131 310 L HA 0.041 4.385 4.340 0.006 0.000 0.210 310 L C 1.093 178.023 176.870 0.102 0.000 1.092 310 L CA 1.170 56.043 54.840 0.055 0.000 0.759 310 L CB -0.676 41.392 42.059 0.015 0.000 0.903 310 L HN 0.423 nan 8.230 nan 0.000 0.435 311 F N 0.000 119.924 119.950 -0.044 0.000 2.286 311 F HA 0.000 4.531 4.527 0.006 0.000 0.279 311 F CA 0.000 57.977 58.000 -0.037 0.000 1.383 311 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574