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 3cdg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.411 174.600 -0.315 0.000 1.055 2 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 2 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 3 H N 0.803 119.860 119.070 -0.021 0.000 2.941 3 H HA 0.828 5.385 4.556 0.002 0.000 0.344 3 H C -0.625 174.708 175.328 0.008 0.000 1.235 3 H CA -0.755 55.290 56.048 -0.006 0.000 1.149 3 H CB 2.080 31.820 29.762 -0.036 0.000 1.885 3 H HN 0.744 nan 8.280 nan 0.000 0.558 4 S N 0.798 116.612 115.700 0.191 0.000 2.537 4 S HA 0.409 4.880 4.470 0.002 0.000 0.270 4 S C -1.714 172.995 174.600 0.182 0.000 1.142 4 S CA -0.890 57.403 58.200 0.155 0.000 0.870 4 S CB 2.106 65.393 63.200 0.145 0.000 1.112 4 S HN 0.344 nan 8.310 nan 0.000 0.466 5 L N 2.581 123.913 121.223 0.182 0.000 2.324 5 L HA 0.582 4.923 4.340 0.002 0.000 0.274 5 L C -0.853 176.118 176.870 0.168 0.000 1.012 5 L CA -0.192 54.777 54.840 0.215 0.000 0.859 5 L CB 0.607 42.846 42.059 0.301 0.000 1.224 5 L HN 0.783 nan 8.230 nan 0.000 0.429 6 K N 4.485 124.926 120.400 0.070 0.000 2.207 6 K HA 0.508 4.829 4.320 0.002 0.000 0.255 6 K C -1.493 174.808 176.600 -0.499 0.000 0.941 6 K CA -0.716 55.472 56.287 -0.164 0.000 0.825 6 K CB 2.050 34.483 32.500 -0.113 0.000 1.119 6 K HN 0.297 nan 8.250 nan 0.000 0.430 7 Y N 0.847 120.636 120.300 -0.851 0.000 2.462 7 Y HA 0.413 4.964 4.550 0.002 0.000 0.346 7 Y C -0.905 174.151 175.900 -1.408 0.000 0.976 7 Y CA -0.815 56.704 58.100 -0.969 0.000 1.044 7 Y CB 1.685 39.635 38.460 -0.849 0.000 1.230 7 Y HN 0.426 nan 8.280 nan 0.000 0.455 8 F N 3.043 122.723 119.950 -0.449 0.000 2.499 8 F HA 0.417 4.945 4.527 0.002 0.000 0.333 8 F C -0.457 175.097 175.800 -0.410 0.000 1.138 8 F CA -0.876 56.909 58.000 -0.358 0.000 0.945 8 F CB 1.087 40.020 39.000 -0.112 0.000 1.181 8 F HN 0.406 nan 8.300 nan 0.000 0.435 9 H N 1.914 121.079 119.070 0.159 0.000 2.481 9 H HA 0.523 5.080 4.556 0.002 0.000 0.333 9 H C -0.785 174.639 175.328 0.160 0.000 1.066 9 H CA -0.732 55.377 56.048 0.102 0.000 1.209 9 H CB 1.971 31.924 29.762 0.318 0.000 1.445 9 H HN 0.463 nan 8.280 nan 0.000 0.488 10 T N 1.665 116.254 114.554 0.059 0.000 2.841 10 T HA 0.254 4.605 4.350 0.002 0.000 0.285 10 T C -0.001 174.761 174.700 0.104 0.000 0.991 10 T CA -0.748 61.426 62.100 0.123 0.000 0.966 10 T CB 1.751 70.658 68.868 0.066 0.000 0.962 10 T HN 0.457 nan 8.240 nan 0.000 0.438 11 S N 2.652 118.541 115.700 0.315 0.000 2.707 11 S HA 0.612 5.083 4.470 0.002 0.000 0.312 11 S C -0.570 174.191 174.600 0.269 0.000 1.116 11 S CA -0.513 57.927 58.200 0.401 0.000 1.078 11 S CB 0.491 64.131 63.200 0.733 0.000 0.997 11 S HN 0.520 nan 8.310 nan 0.000 0.477 12 V N 4.926 124.961 119.914 0.202 0.000 2.435 12 V HA 0.604 4.726 4.120 0.002 0.000 0.290 12 V C 0.414 176.596 176.094 0.148 0.000 1.030 12 V CA -0.530 61.859 62.300 0.149 0.000 0.881 12 V CB 1.838 33.717 31.823 0.094 0.000 0.983 12 V HN 0.951 nan 8.190 nan 0.000 0.445 13 S N 6.087 121.875 115.700 0.145 0.000 2.585 13 S HA 0.716 5.187 4.470 0.002 0.000 0.277 13 S C -0.417 174.244 174.600 0.101 0.000 1.241 13 S CA -0.759 57.521 58.200 0.134 0.000 1.041 13 S CB 1.067 64.360 63.200 0.156 0.000 0.987 13 S HN 0.687 nan 8.310 nan 0.000 0.512 14 R N 2.857 123.407 120.500 0.083 0.000 2.521 14 R HA 0.359 4.700 4.340 0.002 0.000 0.295 14 R C -2.378 173.954 176.300 0.053 0.000 1.183 14 R CA -1.653 54.483 56.100 0.060 0.000 0.957 14 R CB 1.342 31.672 30.300 0.050 0.000 1.171 14 R HN 0.408 nan 8.270 nan 0.000 0.494 15 P HA -0.232 nan 4.420 nan 0.000 0.216 15 P C 1.134 178.452 177.300 0.031 0.000 1.154 15 P CA 1.544 64.670 63.100 0.044 0.000 0.865 15 P CB 0.340 32.067 31.700 0.044 0.000 0.789 16 G N -0.042 108.774 108.800 0.026 0.000 2.798 16 G HA2 -0.147 3.815 3.960 0.002 0.000 0.202 16 G HA3 -0.147 3.815 3.960 0.002 0.000 0.202 16 G C 0.244 175.156 174.900 0.020 0.000 1.432 16 G CA 0.073 45.185 45.100 0.019 0.000 0.861 16 G HN 0.103 nan 8.290 nan 0.000 0.598 17 R N 1.607 122.119 120.500 0.019 0.000 2.474 17 R HA 0.280 4.621 4.340 0.002 0.000 0.339 17 R C 1.674 177.989 176.300 0.026 0.000 1.033 17 R CA 0.598 56.709 56.100 0.019 0.000 0.997 17 R CB -0.082 30.229 30.300 0.017 0.000 0.963 17 R HN 0.470 nan 8.270 nan 0.000 0.438 18 G N 3.049 111.863 108.800 0.022 0.000 2.900 18 G HA2 -0.400 3.561 3.960 0.002 0.000 0.250 18 G HA3 -0.400 3.561 3.960 0.002 0.000 0.250 18 G C 0.173 175.094 174.900 0.035 0.000 1.141 18 G CA 0.604 45.719 45.100 0.025 0.000 0.756 18 G HN 0.673 nan 8.290 nan 0.000 0.767 19 E N 2.649 122.870 120.200 0.035 0.000 2.498 19 E HA 0.167 4.518 4.350 0.002 0.000 0.252 19 E C -1.838 174.805 176.600 0.072 0.000 1.025 19 E CA -1.347 55.082 56.400 0.048 0.000 0.938 19 E CB 0.621 30.345 29.700 0.040 0.000 0.947 19 E HN 0.183 nan 8.360 nan 0.000 0.478 20 P HA -0.103 nan 4.420 nan 0.000 0.266 20 P C -0.637 176.760 177.300 0.162 0.000 1.193 20 P CA 0.300 63.479 63.100 0.131 0.000 0.770 20 P CB 0.543 32.342 31.700 0.165 0.000 0.836 21 R N 2.189 122.783 120.500 0.156 0.000 2.441 21 R HA 0.401 4.742 4.340 0.002 0.000 0.284 21 R C -1.071 175.390 176.300 0.269 0.000 1.070 21 R CA -0.426 55.773 56.100 0.164 0.000 1.047 21 R CB 0.142 30.499 30.300 0.095 0.000 1.016 21 R HN 0.457 nan 8.270 nan 0.000 0.477 22 F N 5.889 125.910 119.950 0.118 0.000 2.536 22 F HA 0.504 5.032 4.527 0.002 0.000 0.322 22 F C -1.354 174.559 175.800 0.188 0.000 1.144 22 F CA -0.713 57.406 58.000 0.198 0.000 0.924 22 F CB 1.065 40.206 39.000 0.235 0.000 1.181 22 F HN 0.310 nan 8.300 nan 0.000 0.438 23 I N 4.620 124.987 120.570 -0.337 0.000 2.545 23 I HA 0.451 4.622 4.170 0.002 0.000 0.292 23 I C -0.738 175.248 176.117 -0.219 0.000 1.040 23 I CA -0.697 60.505 61.300 -0.164 0.000 1.068 23 I CB 2.256 40.215 38.000 -0.070 0.000 1.251 23 I HN 0.458 nan 8.210 nan 0.000 0.424 24 S N 4.523 120.258 115.700 0.058 0.000 2.532 24 S HA 0.715 5.187 4.470 0.002 0.000 0.299 24 S C -0.647 174.003 174.600 0.083 0.000 1.105 24 S CA -0.659 57.631 58.200 0.149 0.000 1.018 24 S CB 2.272 65.742 63.200 0.451 0.000 1.021 24 S HN 0.461 nan 8.310 nan 0.000 0.483 25 V N 0.340 120.255 119.914 0.002 0.000 2.709 25 V HA 1.023 5.144 4.120 0.002 0.000 0.308 25 V C 0.015 175.935 176.094 -0.289 0.000 1.062 25 V CA -0.784 61.441 62.300 -0.126 0.000 0.901 25 V CB 1.433 33.213 31.823 -0.072 0.000 1.003 25 V HN 0.878 nan 8.190 nan 0.000 0.425 26 G N 2.801 111.174 108.800 -0.713 0.000 2.417 26 G HA2 0.657 4.619 3.960 0.002 0.000 0.320 26 G HA3 0.657 4.619 3.960 0.002 0.000 0.320 26 G C -1.716 172.621 174.900 -0.939 0.000 1.204 26 G CA -0.580 43.771 45.100 -1.248 0.000 0.923 26 G HN 0.686 nan 8.290 nan 0.000 0.466 27 Y N 1.411 121.559 120.300 -0.253 0.000 2.341 27 Y HA 0.422 4.974 4.550 0.002 0.000 0.338 27 Y C 0.152 176.256 175.900 0.340 0.000 0.965 27 Y CA -0.717 57.486 58.100 0.172 0.000 1.108 27 Y CB 2.624 41.212 38.460 0.212 0.000 1.180 27 Y HN 0.330 nan 8.280 nan 0.000 0.458 28 V N 4.838 125.098 119.914 0.577 0.000 2.383 28 V HA 0.200 4.321 4.120 0.002 0.000 0.275 28 V C -0.054 176.261 176.094 0.367 0.000 1.036 28 V CA -0.447 62.050 62.300 0.328 0.000 0.889 28 V CB 0.738 32.641 31.823 0.133 0.000 0.985 28 V HN 0.975 nan 8.190 nan 0.000 0.459 29 D N 3.541 124.118 120.400 0.296 0.000 4.259 29 D HA -0.237 4.404 4.640 0.002 0.000 0.150 29 D C 0.612 177.046 176.300 0.223 0.000 0.731 29 D CA 2.026 56.175 54.000 0.248 0.000 1.138 29 D CB -0.497 40.498 40.800 0.324 0.000 0.540 29 D HN 0.740 nan 8.370 nan 0.000 0.507 30 D N 0.030 120.583 120.400 0.256 0.000 2.599 30 D HA 0.232 4.873 4.640 0.002 0.000 0.249 30 D C -0.638 175.959 176.300 0.496 0.000 1.313 30 D CA 0.254 54.385 54.000 0.219 0.000 0.815 30 D CB 0.648 41.402 40.800 -0.075 0.000 1.077 30 D HN 0.053 nan 8.370 nan 0.000 0.492 31 T N 0.884 115.803 114.554 0.607 0.000 2.791 31 T HA 0.212 4.564 4.350 0.002 0.000 0.288 31 T C -0.087 174.909 174.700 0.492 0.000 0.999 31 T CA -0.492 61.957 62.100 0.582 0.000 0.952 31 T CB 2.512 71.734 68.868 0.590 0.000 0.938 31 T HN -0.076 nan 8.240 nan 0.000 0.444 32 Q N 2.537 122.443 119.800 0.176 0.000 2.327 32 Q HA 0.328 4.669 4.340 0.002 0.000 0.254 32 Q C -0.252 175.712 176.000 -0.060 0.000 0.952 32 Q CA -0.125 55.470 55.803 -0.347 0.000 0.884 32 Q CB 0.388 28.734 28.738 -0.653 0.000 1.224 32 Q HN 0.817 nan 8.270 nan 0.000 0.422 33 F N 1.772 121.536 119.950 -0.311 0.000 2.754 33 F HA 0.279 4.808 4.527 0.002 0.000 0.316 33 F C -0.271 175.389 175.800 -0.235 0.000 0.959 33 F CA -0.433 57.346 58.000 -0.369 0.000 1.148 33 F CB 0.184 38.834 39.000 -0.584 0.000 0.951 33 F HN 0.177 nan 8.300 nan 0.000 0.625 34 V N 0.926 120.379 119.914 -0.770 0.000 2.876 34 V HA 0.931 5.052 4.120 0.002 0.000 0.312 34 V C -0.863 175.048 176.094 -0.306 0.000 1.085 34 V CA -1.044 61.050 62.300 -0.343 0.000 0.945 34 V CB 1.906 33.665 31.823 -0.106 0.000 1.017 34 V HN 0.645 nan 8.190 nan 0.000 0.428 35 R N 2.681 123.113 120.500 -0.114 0.000 2.740 35 R HA 0.833 5.174 4.340 0.002 0.000 0.273 35 R C -1.990 174.376 176.300 0.110 0.000 0.998 35 R CA -0.631 55.444 56.100 -0.041 0.000 0.900 35 R CB 1.832 32.072 30.300 -0.100 0.000 1.223 35 R HN 0.994 nan 8.270 nan 0.000 0.466 36 F N 1.697 121.653 119.950 0.010 0.000 2.561 36 F HA 0.538 5.066 4.527 0.002 0.000 0.313 36 F C -1.580 174.264 175.800 0.074 0.000 1.126 36 F CA -0.604 57.433 58.000 0.062 0.000 0.918 36 F CB 2.382 41.473 39.000 0.152 0.000 1.199 36 F HN 0.730 nan 8.300 nan 0.000 0.444 37 D N 5.033 124.983 120.400 -0.750 0.000 2.336 37 D HA 0.128 4.769 4.640 0.002 0.000 0.248 37 D C -0.698 175.230 176.300 -0.619 0.000 1.326 37 D CA -0.425 53.264 54.000 -0.517 0.000 0.973 37 D CB 0.539 41.195 40.800 -0.240 0.000 1.255 37 D HN 0.592 nan 8.370 nan 0.000 0.558 38 N N 2.820 121.176 118.700 -0.573 0.000 3.105 38 N HA -0.046 4.695 4.740 0.002 0.000 0.309 38 N C -0.357 175.085 175.510 -0.114 0.000 1.291 38 N CA 0.246 53.124 53.050 -0.287 0.000 1.153 38 N CB 0.168 38.665 38.487 0.016 0.000 1.447 38 N HN 0.424 nan 8.380 nan 0.000 0.555 39 D N -1.863 118.454 120.400 -0.138 0.000 2.912 39 D HA 0.152 4.793 4.640 0.002 0.000 0.297 39 D C -0.769 175.483 176.300 -0.080 0.000 1.636 39 D CA -0.119 53.838 54.000 -0.072 0.000 0.868 39 D CB 0.378 41.155 40.800 -0.039 0.000 1.484 39 D HN 0.394 nan 8.370 nan 0.000 0.423 40 A N -0.092 122.662 122.820 -0.110 0.000 2.616 40 A HA 0.815 5.137 4.320 0.002 0.000 0.253 40 A C 1.209 178.747 177.584 -0.077 0.000 1.239 40 A CA 0.438 52.418 52.037 -0.095 0.000 0.914 40 A CB 0.543 19.470 19.000 -0.122 0.000 1.454 40 A HN 0.004 nan 8.150 nan 0.000 0.460 41 A N -0.846 121.933 122.820 -0.069 0.000 2.014 41 A HA 0.282 4.603 4.320 0.002 0.000 0.218 41 A C 1.255 178.806 177.584 -0.055 0.000 1.163 41 A CA 1.837 53.842 52.037 -0.054 0.000 0.652 41 A CB -0.389 18.582 19.000 -0.048 0.000 0.808 41 A HN 0.958 nan 8.150 nan 0.000 0.449 42 S N 0.140 115.796 115.700 -0.074 0.000 2.667 42 S HA 0.509 4.980 4.470 0.002 0.000 0.304 42 S C -2.693 171.857 174.600 -0.083 0.000 1.135 42 S CA -1.357 56.804 58.200 -0.065 0.000 1.125 42 S CB 0.921 64.078 63.200 -0.071 0.000 0.996 42 S HN 0.097 nan 8.310 nan 0.000 0.474 43 P HA 0.109 nan 4.420 nan 0.000 0.271 43 P C -0.342 177.045 177.300 0.145 0.000 1.535 43 P CA 0.125 63.193 63.100 -0.053 0.000 0.820 43 P CB -0.354 31.355 31.700 0.015 0.000 1.606 44 R N -1.993 118.589 120.500 0.137 0.000 2.930 44 R HA 0.738 5.079 4.340 0.002 0.000 0.257 44 R C -0.418 176.091 176.300 0.349 0.000 1.107 44 R CA -1.406 54.884 56.100 0.316 0.000 0.999 44 R CB 0.354 30.744 30.300 0.149 0.000 1.209 44 R HN -0.200 nan 8.270 nan 0.000 0.486 45 M N 2.089 121.896 119.600 0.345 0.000 2.200 45 M HA 0.225 4.706 4.480 0.002 0.000 0.355 45 M C -0.710 175.548 176.300 -0.069 0.000 1.283 45 M CA -0.228 55.228 55.300 0.261 0.000 1.124 45 M CB 1.202 33.977 32.600 0.292 0.000 1.625 45 M HN 0.573 nan 8.290 nan 0.000 0.463 46 V N 3.560 123.357 119.914 -0.195 0.000 3.074 46 V HA 0.920 5.041 4.120 0.002 0.000 0.314 46 V C -2.904 172.905 176.094 -0.475 0.000 1.117 46 V CA -2.240 59.745 62.300 -0.524 0.000 1.014 46 V CB 1.784 33.420 31.823 -0.311 0.000 1.057 46 V HN 0.785 nan 8.190 nan 0.000 0.438 47 P HA 0.601 nan 4.420 nan 0.000 0.282 47 P C -0.622 176.589 177.300 -0.148 0.000 1.249 47 P CA -0.484 62.524 63.100 -0.153 0.000 0.806 47 P CB 0.851 32.530 31.700 -0.034 0.000 0.984 48 R N 0.639 121.058 120.500 -0.135 0.000 2.549 48 R HA 0.538 4.879 4.340 0.002 0.000 0.344 48 R C -0.154 176.063 176.300 -0.138 0.000 0.979 48 R CA -0.241 55.774 56.100 -0.142 0.000 1.140 48 R CB 0.446 30.641 30.300 -0.175 0.000 1.377 48 R HN 0.488 nan 8.270 nan 0.000 0.541 49 A N 1.142 123.837 122.820 -0.209 0.000 2.422 49 A HA 0.615 4.936 4.320 0.002 0.000 0.302 49 A C -2.213 175.193 177.584 -0.297 0.000 1.041 49 A CA -1.371 50.476 52.037 -0.318 0.000 0.708 49 A CB 1.939 20.496 19.000 -0.738 0.000 1.257 49 A HN -0.191 nan 8.150 nan 0.000 0.414 50 P HA -0.133 nan 4.420 nan 0.000 0.218 50 P C 0.953 178.306 177.300 0.088 0.000 1.146 50 P CA 1.339 64.456 63.100 0.027 0.000 0.813 50 P CB 0.025 31.795 31.700 0.116 0.000 0.778 51 W N -2.957 118.404 121.300 0.103 0.000 3.438 51 W HA 0.312 4.973 4.660 0.002 0.000 0.322 51 W C 0.382 176.982 176.519 0.135 0.000 1.261 51 W CA -0.020 57.382 57.345 0.095 0.000 1.788 51 W CB -0.916 28.583 29.460 0.065 0.000 1.065 51 W HN -0.050 nan 8.180 nan 0.000 0.715 52 M N 0.596 120.178 119.600 -0.032 0.000 2.304 52 M HA 0.086 4.567 4.480 0.002 0.000 0.281 52 M C 0.893 177.367 176.300 0.289 0.000 1.014 52 M CA 0.533 55.895 55.300 0.104 0.000 1.054 52 M CB -0.309 32.343 32.600 0.087 0.000 1.551 52 M HN 0.033 nan 8.290 nan 0.000 0.548 53 E N 1.734 122.054 120.200 0.199 0.000 2.405 53 E HA -0.096 4.255 4.350 0.002 0.000 0.194 53 E C 1.294 178.018 176.600 0.208 0.000 1.149 53 E CA 0.199 56.728 56.400 0.214 0.000 0.933 53 E CB -0.041 29.726 29.700 0.112 0.000 1.028 53 E HN 0.409 nan 8.360 nan 0.000 0.487 54 Q N 0.343 120.263 119.800 0.201 0.000 2.135 54 Q HA 0.126 4.467 4.340 0.002 0.000 0.222 54 Q C -0.312 175.757 176.000 0.114 0.000 0.808 54 Q CA -0.012 55.880 55.803 0.148 0.000 1.049 54 Q CB 0.534 29.342 28.738 0.116 0.000 1.168 54 Q HN 0.015 nan 8.270 nan 0.000 0.483 55 E N 0.874 121.155 120.200 0.135 0.000 2.283 55 E HA 0.593 4.944 4.350 0.002 0.000 0.267 55 E C -0.064 176.574 176.600 0.062 0.000 1.045 55 E CA -0.311 56.053 56.400 -0.060 0.000 0.884 55 E CB 1.408 30.800 29.700 -0.513 0.000 1.106 55 E HN 0.330 nan 8.360 nan 0.000 0.408 56 G N -0.107 108.693 108.800 -0.000 0.000 2.552 56 G HA2 0.245 4.206 3.960 0.002 0.000 0.318 56 G HA3 0.245 4.206 3.960 0.002 0.000 0.318 56 G C 0.807 175.811 174.900 0.173 0.000 1.240 56 G CA -0.365 44.807 45.100 0.121 0.000 1.002 56 G HN 0.382 nan 8.290 nan 0.000 0.493 57 S N -0.463 115.364 115.700 0.211 0.000 2.372 57 S HA -0.208 4.263 4.470 0.002 0.000 0.227 57 S C 2.101 176.801 174.600 0.166 0.000 1.044 57 S CA 1.916 60.250 58.200 0.223 0.000 1.050 57 S CB -0.342 62.950 63.200 0.155 0.000 0.901 57 S HN 0.727 nan 8.310 nan 0.000 0.447 58 E N 0.345 120.616 120.200 0.118 0.000 2.169 58 E HA -0.232 4.119 4.350 0.002 0.000 0.202 58 E C 1.674 178.330 176.600 0.093 0.000 1.016 58 E CA 1.636 58.094 56.400 0.097 0.000 0.817 58 E CB -0.337 29.420 29.700 0.094 0.000 0.736 58 E HN 0.749 nan 8.360 nan 0.000 0.462 59 Y N -1.772 118.477 120.300 -0.084 0.000 2.262 59 Y HA 0.031 4.583 4.550 0.002 0.000 0.295 59 Y C 1.710 177.521 175.900 -0.148 0.000 1.121 59 Y CA 1.154 59.136 58.100 -0.196 0.000 1.144 59 Y CB -0.464 37.757 38.460 -0.399 0.000 1.043 59 Y HN 0.075 nan 8.280 nan 0.000 0.528 60 W N 1.068 122.464 121.300 0.161 0.000 2.402 60 W HA -0.158 4.503 4.660 0.002 0.000 0.286 60 W C 1.813 178.314 176.519 -0.030 0.000 1.221 60 W CA 0.600 57.979 57.345 0.058 0.000 1.257 60 W CB -0.005 29.539 29.460 0.140 0.000 1.120 60 W HN 0.110 nan 8.180 nan 0.000 0.551 61 D N -0.102 120.413 120.400 0.192 0.000 2.085 61 D HA -0.160 4.481 4.640 0.002 0.000 0.199 61 D C 2.116 178.413 176.300 -0.005 0.000 0.981 61 D CA 1.056 55.111 54.000 0.092 0.000 0.834 61 D CB -0.773 40.074 40.800 0.079 0.000 0.992 61 D HN -0.003 nan 8.370 nan 0.000 0.457 62 R N 0.990 121.456 120.500 -0.056 0.000 2.113 62 R HA -0.185 4.157 4.340 0.002 0.000 0.244 62 R C 1.662 177.858 176.300 -0.173 0.000 1.142 62 R CA 1.346 57.380 56.100 -0.110 0.000 0.953 62 R CB -0.037 30.188 30.300 -0.126 0.000 0.860 62 R HN 0.108 nan 8.270 nan 0.000 0.438 63 E N -0.334 119.715 120.200 -0.252 0.000 2.150 63 E HA -0.084 4.267 4.350 0.002 0.000 0.193 63 E C 1.928 178.420 176.600 -0.181 0.000 0.985 63 E CA 1.514 57.760 56.400 -0.257 0.000 0.814 63 E CB -0.247 29.252 29.700 -0.335 0.000 0.752 63 E HN 0.422 nan 8.360 nan 0.000 0.466 64 T N 0.947 115.443 114.554 -0.098 0.000 2.777 64 T HA -0.109 4.242 4.350 0.002 0.000 0.266 64 T C 1.911 176.497 174.700 -0.191 0.000 1.040 64 T CA 0.898 62.923 62.100 -0.123 0.000 1.141 64 T CB -0.035 68.850 68.868 0.027 0.000 0.868 64 T HN 0.124 nan 8.240 nan 0.000 0.444 65 R N 0.869 121.289 120.500 -0.134 0.000 2.096 65 R HA -0.131 4.210 4.340 0.002 0.000 0.240 65 R C 2.671 178.851 176.300 -0.200 0.000 1.139 65 R CA 1.796 57.814 56.100 -0.136 0.000 0.952 65 R CB -0.400 29.841 30.300 -0.098 0.000 0.854 65 R HN 0.268 nan 8.270 nan 0.000 0.436 66 S N -0.006 115.560 115.700 -0.223 0.000 2.356 66 S HA -0.122 4.349 4.470 0.002 0.000 0.223 66 S C 1.919 176.303 174.600 -0.359 0.000 1.032 66 S CA 1.191 59.238 58.200 -0.255 0.000 1.005 66 S CB -0.205 62.854 63.200 -0.235 0.000 0.867 66 S HN 0.560 nan 8.310 nan 0.000 0.449 67 A N 2.040 124.575 122.820 -0.475 0.000 1.845 67 A HA -0.125 4.196 4.320 0.002 0.000 0.215 67 A C 2.117 179.202 177.584 -0.832 0.000 1.195 67 A CA 1.454 53.036 52.037 -0.758 0.000 0.616 67 A CB -0.614 17.520 19.000 -1.443 0.000 0.832 67 A HN 0.432 nan 8.150 nan 0.000 0.443 68 R N -0.474 119.626 120.500 -0.667 0.000 2.117 68 R HA -0.144 4.197 4.340 0.002 0.000 0.243 68 R C 1.654 177.742 176.300 -0.353 0.000 1.143 68 R CA 1.527 57.413 56.100 -0.356 0.000 0.968 68 R CB -0.424 29.786 30.300 -0.151 0.000 0.863 68 R HN 0.509 nan 8.270 nan 0.000 0.444 69 D N -0.455 119.743 120.400 -0.336 0.000 2.149 69 D HA -0.071 4.570 4.640 0.002 0.000 0.201 69 D C 1.677 177.757 176.300 -0.367 0.000 0.972 69 D CA 1.250 55.080 54.000 -0.284 0.000 0.835 69 D CB -0.030 40.637 40.800 -0.223 0.000 0.966 69 D HN 0.166 nan 8.370 nan 0.000 0.476 70 T N 0.561 114.813 114.554 -0.503 0.000 2.821 70 T HA -0.083 4.268 4.350 0.002 0.000 0.267 70 T C 1.948 176.102 174.700 -0.910 0.000 1.046 70 T CA 1.243 62.947 62.100 -0.661 0.000 1.139 70 T CB -0.067 68.399 68.868 -0.670 0.000 0.871 70 T HN 0.158 nan 8.240 nan 0.000 0.454 71 A N 1.181 123.365 122.820 -1.061 0.000 1.968 71 A HA -0.086 4.235 4.320 0.002 0.000 0.217 71 A C 2.259 179.626 177.584 -0.361 0.000 1.169 71 A CA 1.121 52.533 52.037 -1.041 0.000 0.638 71 A CB -0.454 17.963 19.000 -0.972 0.000 0.812 71 A HN 0.517 nan 8.150 nan 0.000 0.446 72 Q N -0.397 119.234 119.800 -0.282 0.000 2.083 72 Q HA -0.064 4.277 4.340 0.002 0.000 0.198 72 Q C 1.921 177.872 176.000 -0.083 0.000 0.969 72 Q CA 1.172 56.893 55.803 -0.137 0.000 0.838 72 Q CB -0.242 28.418 28.738 -0.130 0.000 0.900 72 Q HN 0.622 nan 8.270 nan 0.000 0.436 73 I N 0.038 120.542 120.570 -0.110 0.000 2.335 73 I HA -0.231 3.940 4.170 0.002 0.000 0.251 73 I C 1.858 178.075 176.117 0.167 0.000 1.129 73 I CA 1.403 62.693 61.300 -0.017 0.000 1.402 73 I CB -0.755 37.217 38.000 -0.047 0.000 1.069 73 I HN 0.152 nan 8.210 nan 0.000 0.424 74 F N 1.095 120.975 119.950 -0.116 0.000 2.187 74 F HA -0.003 4.526 4.527 0.002 0.000 0.295 74 F C 2.689 178.474 175.800 -0.026 0.000 1.091 74 F CA 0.771 58.753 58.000 -0.030 0.000 1.308 74 F CB -1.040 38.031 39.000 0.117 0.000 1.030 74 F HN 0.035 nan 8.300 nan 0.000 0.487 75 R N 0.539 121.138 120.500 0.164 0.000 2.119 75 R HA -0.180 4.161 4.340 0.002 0.000 0.246 75 R C 2.102 178.406 176.300 0.006 0.000 1.146 75 R CA 1.879 58.023 56.100 0.075 0.000 0.962 75 R CB -0.658 29.663 30.300 0.036 0.000 0.863 75 R HN 0.162 nan 8.270 nan 0.000 0.442 76 V N 1.756 121.658 119.914 -0.020 0.000 2.237 76 V HA -0.273 3.848 4.120 0.002 0.000 0.245 76 V C 2.065 178.079 176.094 -0.132 0.000 1.046 76 V CA 2.089 64.343 62.300 -0.077 0.000 1.007 76 V CB -0.698 31.074 31.823 -0.085 0.000 0.638 76 V HN 0.418 nan 8.190 nan 0.000 0.445 77 N N 0.190 118.805 118.700 -0.142 0.000 2.060 77 N HA -0.195 4.546 4.740 0.002 0.000 0.195 77 N C 1.775 177.100 175.510 -0.308 0.000 1.028 77 N CA 1.638 54.529 53.050 -0.265 0.000 0.861 77 N CB -0.654 37.633 38.487 -0.333 0.000 1.029 77 N HN 0.378 nan 8.380 nan 0.000 0.428 78 L N 0.776 121.880 121.223 -0.199 0.000 2.013 78 L HA -0.217 4.125 4.340 0.002 0.000 0.212 78 L C 2.612 179.362 176.870 -0.199 0.000 1.073 78 L CA 1.383 56.129 54.840 -0.157 0.000 0.753 78 L CB -0.333 41.728 42.059 0.003 0.000 0.890 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 R N -0.668 119.734 120.500 -0.163 0.000 2.080 79 R HA -0.166 4.176 4.340 0.002 0.000 0.236 79 R C 2.252 178.381 176.300 -0.285 0.000 1.137 79 R CA 2.161 58.154 56.100 -0.178 0.000 0.943 79 R CB -0.703 29.515 30.300 -0.136 0.000 0.846 79 R HN 0.388 nan 8.270 nan 0.000 0.431 80 T N 1.579 115.923 114.554 -0.349 0.000 2.737 80 T HA -0.160 4.191 4.350 0.002 0.000 0.269 80 T C 1.861 176.077 174.700 -0.806 0.000 1.040 80 T CA 1.219 63.003 62.100 -0.527 0.000 1.142 80 T CB -0.127 68.448 68.868 -0.488 0.000 0.861 80 T HN 0.154 nan 8.240 nan 0.000 0.456 81 L N 0.046 120.874 121.223 -0.659 0.000 2.102 81 L HA 0.109 4.450 4.340 0.002 0.000 0.202 81 L C 2.814 179.455 176.870 -0.383 0.000 1.076 81 L CA 0.853 55.299 54.840 -0.657 0.000 0.761 81 L CB -0.417 41.075 42.059 -0.946 0.000 0.921 81 L HN 0.088 nan 8.230 nan 0.000 0.444 82 R N 0.353 120.672 120.500 -0.303 0.000 2.185 82 R HA -0.189 4.152 4.340 0.002 0.000 0.247 82 R C 2.041 178.269 176.300 -0.119 0.000 1.159 82 R CA 1.557 57.560 56.100 -0.162 0.000 0.988 82 R CB -0.404 29.787 30.300 -0.182 0.000 0.871 82 R HN 0.429 nan 8.270 nan 0.000 0.458 83 G N -0.337 108.325 108.800 -0.231 0.000 2.464 83 G HA2 -0.255 3.706 3.960 0.002 0.000 0.214 83 G HA3 -0.255 3.706 3.960 0.002 0.000 0.214 83 G C 0.794 175.638 174.900 -0.094 0.000 1.218 83 G CA 0.661 45.645 45.100 -0.194 0.000 0.794 83 G HN 0.267 nan 8.290 nan 0.000 0.542 84 Y N 0.367 120.562 120.300 -0.176 0.000 2.040 84 Y HA -0.167 4.383 4.550 0.001 0.000 0.275 84 Y C 2.401 178.187 175.900 -0.190 0.000 1.171 84 Y CA 0.769 58.721 58.100 -0.247 0.000 1.123 84 Y CB -1.242 36.955 38.460 -0.439 0.000 0.963 84 Y HN 0.334 nan 8.280 nan 0.000 0.493 85 Y N 0.583 120.983 120.300 0.167 0.000 2.488 85 Y HA 0.001 4.552 4.550 0.001 0.000 0.319 85 Y C 0.922 176.876 175.900 0.090 0.000 1.212 85 Y CA -0.032 58.154 58.100 0.144 0.000 1.273 85 Y CB -0.604 37.978 38.460 0.203 0.000 1.074 85 Y HN 0.190 nan 8.280 nan 0.000 0.503 86 N N 2.236 121.032 118.700 0.160 0.000 2.699 86 N HA -0.250 4.492 4.740 0.002 0.000 0.256 86 N C -0.857 174.715 175.510 0.103 0.000 0.993 86 N CA 0.745 53.856 53.050 0.101 0.000 0.759 86 N CB -0.671 37.873 38.487 0.093 0.000 0.906 86 N HN 0.574 nan 8.380 nan 0.000 0.541 87 Q N -0.051 119.803 119.800 0.090 0.000 2.241 87 Q HA 0.284 4.625 4.340 0.002 0.000 0.254 87 Q C 0.199 176.236 176.000 0.062 0.000 0.917 87 Q CA -0.620 55.237 55.803 0.089 0.000 0.919 87 Q CB 1.006 29.772 28.738 0.047 0.000 1.237 87 Q HN 0.371 nan 8.270 nan 0.000 0.434 88 S N 1.309 117.065 115.700 0.093 0.000 3.332 88 S HA -0.190 4.281 4.470 0.002 0.000 0.395 88 S C 0.717 175.370 174.600 0.088 0.000 1.180 88 S CA 0.219 58.474 58.200 0.090 0.000 0.985 88 S CB 0.239 63.504 63.200 0.109 0.000 0.694 88 S HN 0.785 nan 8.310 nan 0.000 0.502 89 E N 2.078 122.310 120.200 0.053 0.000 2.511 89 E HA -0.007 4.344 4.350 0.002 0.000 0.196 89 E C 1.741 178.381 176.600 0.067 0.000 1.066 89 E CA 0.560 56.986 56.400 0.044 0.000 0.871 89 E CB -0.211 29.501 29.700 0.019 0.000 0.863 89 E HN 0.868 nan 8.360 nan 0.000 0.520 90 A N 0.562 123.428 122.820 0.077 0.000 1.975 90 A HA 0.177 4.498 4.320 0.002 0.000 0.215 90 A C 1.427 179.060 177.584 0.082 0.000 1.170 90 A CA 0.746 52.822 52.037 0.065 0.000 0.656 90 A CB -0.290 18.739 19.000 0.047 0.000 0.821 90 A HN 0.265 nan 8.150 nan 0.000 0.449 91 G N -0.589 108.292 108.800 0.134 0.000 2.572 91 G HA2 0.406 4.367 3.960 0.002 0.000 0.261 91 G HA3 0.406 4.367 3.960 0.002 0.000 0.261 91 G C -0.064 174.920 174.900 0.138 0.000 1.197 91 G CA 0.511 45.668 45.100 0.095 0.000 0.870 91 G HN 0.421 nan 8.290 nan 0.000 0.548 92 S N -0.396 115.271 115.700 -0.054 0.000 2.454 92 S HA 0.573 5.044 4.470 0.002 0.000 0.306 92 S C -0.464 174.023 174.600 -0.188 0.000 1.100 92 S CA -0.819 57.390 58.200 0.015 0.000 1.087 92 S CB 0.400 63.596 63.200 -0.007 0.000 1.019 92 S HN 0.622 nan 8.310 nan 0.000 0.480 93 H N 1.683 120.766 119.070 0.021 0.000 2.855 93 H HA 0.493 5.050 4.556 0.002 0.000 0.363 93 H C -0.789 174.552 175.328 0.021 0.000 1.185 93 H CA -0.946 55.086 56.048 -0.027 0.000 1.174 93 H CB 2.075 31.844 29.762 0.011 0.000 1.857 93 H HN 0.519 nan 8.280 nan 0.000 0.565 94 T N 2.322 116.918 114.554 0.070 0.000 2.840 94 T HA 0.269 4.620 4.350 0.002 0.000 0.287 94 T C -0.631 174.176 174.700 0.178 0.000 0.991 94 T CA -0.622 61.537 62.100 0.099 0.000 0.964 94 T CB 1.174 70.058 68.868 0.027 0.000 0.954 94 T HN 0.160 nan 8.240 nan 0.000 0.438 95 L N 3.777 125.137 121.223 0.228 0.000 2.313 95 L HA 0.584 4.925 4.340 0.002 0.000 0.283 95 L C -0.604 176.402 176.870 0.226 0.000 1.013 95 L CA -0.082 54.881 54.840 0.204 0.000 0.816 95 L CB 1.447 43.510 42.059 0.006 0.000 1.236 95 L HN 0.618 nan 8.230 nan 0.000 0.419 96 Q N 3.521 123.481 119.800 0.268 0.000 2.377 96 Q HA 0.540 4.881 4.340 0.002 0.000 0.271 96 Q C -1.955 174.311 176.000 0.444 0.000 1.077 96 Q CA -0.448 55.559 55.803 0.340 0.000 0.820 96 Q CB 2.667 31.559 28.738 0.257 0.000 1.347 96 Q HN 0.645 nan 8.270 nan 0.000 0.444 97 W N 4.729 126.171 121.300 0.237 0.000 3.274 97 W HA 0.607 5.268 4.660 0.003 0.000 0.327 97 W C -1.889 174.715 176.519 0.141 0.000 1.172 97 W CA -0.724 56.666 57.345 0.074 0.000 1.217 97 W CB 1.461 31.013 29.460 0.154 0.000 1.376 97 W HN 0.659 nan 8.180 nan 0.000 0.507 98 M N 5.053 124.558 119.600 -0.159 0.000 2.433 98 M HA 0.707 5.189 4.480 0.002 0.000 0.290 98 M C -1.893 174.181 176.300 -0.377 0.000 1.173 98 M CA -0.672 54.426 55.300 -0.337 0.000 0.905 98 M CB 2.973 35.615 32.600 0.070 0.000 1.692 98 M HN 0.600 nan 8.290 nan 0.000 0.462 99 H N -0.267 118.530 119.070 -0.456 0.000 3.037 99 H HA 0.988 5.546 4.556 0.002 0.000 0.355 99 H C -1.128 173.813 175.328 -0.645 0.000 1.263 99 H CA -0.506 55.225 56.048 -0.528 0.000 1.129 99 H CB 1.738 31.211 29.762 -0.482 0.000 1.861 99 H HN 1.182 nan 8.280 nan 0.000 0.546 100 G N -0.655 107.620 108.800 -0.875 0.000 2.579 100 G HA2 0.482 4.443 3.960 0.002 0.000 0.292 100 G HA3 0.482 4.443 3.960 0.002 0.000 0.292 100 G C -1.268 173.426 174.900 -0.343 0.000 1.484 100 G CA -0.500 44.299 45.100 -0.502 0.000 0.813 100 G HN 1.262 nan 8.290 nan 0.000 0.515 101 c N -0.273 118.324 118.600 -0.005 0.000 2.417 101 c HA 0.881 5.453 4.570 0.002 0.000 0.324 101 c C -0.268 173.832 174.090 0.017 0.000 1.240 101 c CA -1.214 55.138 56.329 0.038 0.000 1.632 101 c CB 0.900 43.510 42.510 0.166 0.000 2.241 101 c HN 0.769 nan 8.230 nan 0.000 0.499 102 E N 2.020 122.152 120.200 -0.114 0.000 2.151 102 E HA 0.545 4.896 4.350 0.002 0.000 0.275 102 E C -0.837 175.649 176.600 -0.191 0.000 0.936 102 E CA -0.327 56.017 56.400 -0.092 0.000 0.777 102 E CB 1.543 31.207 29.700 -0.060 0.000 1.108 102 E HN 0.624 nan 8.360 nan 0.000 0.401 103 L N 2.336 123.522 121.223 -0.061 0.000 2.350 103 L HA 0.383 4.724 4.340 0.002 0.000 0.275 103 L C 1.065 177.923 176.870 -0.020 0.000 1.099 103 L CA -0.610 54.216 54.840 -0.024 0.000 0.808 103 L CB 0.857 42.938 42.059 0.036 0.000 1.149 103 L HN 0.639 nan 8.230 nan 0.000 0.442 104 G N 2.109 110.903 108.800 -0.009 0.000 2.683 104 G HA2 0.165 4.126 3.960 0.002 0.000 0.260 104 G HA3 0.165 4.126 3.960 0.002 0.000 0.260 104 G C -1.842 173.072 174.900 0.025 0.000 1.238 104 G CA -0.808 44.292 45.100 0.000 0.000 0.934 104 G HN 0.495 nan 8.290 nan 0.000 0.534 105 P HA -0.069 nan 4.420 nan 0.000 0.218 105 P C 1.349 178.678 177.300 0.049 0.000 1.148 105 P CA 1.423 64.537 63.100 0.023 0.000 0.822 105 P CB 0.066 31.772 31.700 0.009 0.000 0.784 106 D N -1.097 119.333 120.400 0.050 0.000 2.392 106 D HA -0.138 4.504 4.640 0.002 0.000 0.228 106 D C 0.714 177.068 176.300 0.091 0.000 1.003 106 D CA 0.372 54.408 54.000 0.060 0.000 0.917 106 D CB -0.190 40.641 40.800 0.051 0.000 0.890 106 D HN 0.040 nan 8.370 nan 0.000 0.532 107 R N -0.776 119.796 120.500 0.119 0.000 3.489 107 R HA -0.124 4.217 4.340 0.002 0.000 0.489 107 R C 0.358 176.813 176.300 0.259 0.000 0.770 107 R CA 0.661 56.881 56.100 0.199 0.000 1.404 107 R CB -1.648 28.796 30.300 0.240 0.000 2.091 107 R HN 0.365 nan 8.270 nan 0.000 0.456 108 R N 0.430 121.037 120.500 0.177 0.000 2.720 108 R HA 0.329 4.670 4.340 0.002 0.000 0.272 108 R C -0.229 176.190 176.300 0.199 0.000 0.991 108 R CA -0.607 55.614 56.100 0.202 0.000 1.010 108 R CB 0.639 31.024 30.300 0.142 0.000 1.141 108 R HN -0.065 nan 8.270 nan 0.000 0.494 109 F N 3.708 123.712 119.950 0.090 0.000 2.537 109 F HA -0.190 4.338 4.527 0.002 0.000 0.402 109 F C 0.633 176.467 175.800 0.058 0.000 1.005 109 F CA 0.415 58.456 58.000 0.069 0.000 1.203 109 F CB 0.529 39.560 39.000 0.051 0.000 0.955 109 F HN 0.555 nan 8.300 nan 0.000 0.547 110 L N 6.539 127.468 121.223 -0.489 0.000 2.347 110 L HA 0.371 4.713 4.340 0.002 0.000 0.196 110 L C 0.210 176.779 176.870 -0.502 0.000 1.072 110 L CA 1.081 55.730 54.840 -0.319 0.000 0.817 110 L CB -0.248 41.697 42.059 -0.190 0.000 1.029 110 L HN 0.748 nan 8.230 nan 0.000 0.478 111 R N -1.441 118.519 120.500 -0.900 0.000 2.712 111 R HA 0.655 4.996 4.340 0.002 0.000 0.272 111 R C -1.103 174.925 176.300 -0.453 0.000 1.032 111 R CA -0.498 55.289 56.100 -0.521 0.000 0.874 111 R CB 0.568 30.799 30.300 -0.114 0.000 1.256 111 R HN 0.109 nan 8.270 nan 0.000 0.468 112 G N 0.620 109.480 108.800 0.100 0.000 2.612 112 G HA2 0.662 4.623 3.960 0.002 0.000 0.298 112 G HA3 0.662 4.623 3.960 0.002 0.000 0.298 112 G C -1.825 173.213 174.900 0.230 0.000 1.336 112 G CA -0.875 44.346 45.100 0.202 0.000 0.953 112 G HN 0.657 nan 8.290 nan 0.000 0.482 113 Y N -1.278 119.107 120.300 0.141 0.000 2.562 113 Y HA 0.864 5.416 4.550 0.002 0.000 0.345 113 Y C -0.745 175.250 175.900 0.158 0.000 1.045 113 Y CA -1.502 56.672 58.100 0.122 0.000 1.028 113 Y CB 2.260 40.773 38.460 0.088 0.000 1.297 113 Y HN 0.700 nan 8.280 nan 0.000 0.463 114 E N 2.276 122.674 120.200 0.330 0.000 2.451 114 E HA 0.425 4.776 4.350 0.002 0.000 0.295 114 E C -2.170 174.708 176.600 0.464 0.000 0.966 114 E CA -0.612 55.986 56.400 0.330 0.000 0.808 114 E CB 1.911 31.804 29.700 0.322 0.000 1.242 114 E HN 0.864 nan 8.360 nan 0.000 0.412 115 Q N 2.504 122.576 119.800 0.453 0.000 2.527 115 Q HA 0.477 4.819 4.340 0.002 0.000 0.280 115 Q C -1.530 174.753 176.000 0.470 0.000 0.977 115 Q CA -0.918 55.213 55.803 0.546 0.000 0.837 115 Q CB 1.114 30.111 28.738 0.432 0.000 1.454 115 Q HN 0.279 nan 8.270 nan 0.000 0.387 116 F N 0.451 120.738 119.950 0.561 0.000 2.483 116 F HA 0.902 5.431 4.527 0.002 0.000 0.329 116 F C -0.066 175.972 175.800 0.397 0.000 1.064 116 F CA -0.455 57.829 58.000 0.474 0.000 0.986 116 F CB 2.364 41.556 39.000 0.321 0.000 1.218 116 F HN 0.796 nan 8.300 nan 0.000 0.484 117 A N 1.597 124.726 122.820 0.515 0.000 2.459 117 A HA 0.597 4.918 4.320 0.002 0.000 0.296 117 A C -2.410 175.392 177.584 0.363 0.000 1.039 117 A CA -0.514 51.768 52.037 0.407 0.000 0.698 117 A CB 0.842 20.020 19.000 0.297 0.000 1.261 117 A HN 0.625 nan 8.150 nan 0.000 0.405 118 Y N 2.044 122.452 120.300 0.180 0.000 2.345 118 Y HA 0.475 5.026 4.550 0.001 0.000 0.331 118 Y C -0.277 175.667 175.900 0.074 0.000 0.959 118 Y CA -0.856 57.291 58.100 0.077 0.000 1.204 118 Y CB 0.825 39.290 38.460 0.008 0.000 1.135 118 Y HN 0.865 nan 8.280 nan 0.000 0.477 119 D N 4.686 124.911 120.400 -0.292 0.000 2.760 119 D HA -0.153 4.488 4.640 0.002 0.000 0.244 119 D C 1.151 177.381 176.300 -0.117 0.000 1.123 119 D CA 1.714 55.530 54.000 -0.306 0.000 0.719 119 D CB -1.132 39.354 40.800 -0.522 0.000 1.045 119 D HN 1.199 nan 8.370 nan 0.000 0.426 120 G N -0.064 108.723 108.800 -0.022 0.000 2.196 120 G HA2 -0.388 3.573 3.960 0.002 0.000 0.268 120 G HA3 -0.388 3.573 3.960 0.002 0.000 0.268 120 G C 0.395 175.323 174.900 0.046 0.000 0.975 120 G CA 1.127 46.235 45.100 0.013 0.000 0.648 120 G HN 0.650 nan 8.290 nan 0.000 0.538 121 K N 0.568 121.014 120.400 0.076 0.000 2.207 121 K HA 0.441 4.763 4.320 0.002 0.000 0.255 121 K C -0.895 175.834 176.600 0.213 0.000 0.941 121 K CA -0.892 55.466 56.287 0.119 0.000 0.825 121 K CB 0.794 33.352 32.500 0.097 0.000 1.119 121 K HN -0.017 nan 8.250 nan 0.000 0.430 122 D N 3.066 123.586 120.400 0.201 0.000 2.472 122 D HA -0.025 4.616 4.640 0.002 0.000 0.248 122 D C 0.001 176.496 176.300 0.325 0.000 1.174 122 D CA 0.566 54.717 54.000 0.251 0.000 0.883 122 D CB 0.388 41.300 40.800 0.187 0.000 1.149 122 D HN 0.472 nan 8.370 nan 0.000 0.488 123 Y N 2.620 123.079 120.300 0.265 0.000 2.439 123 Y HA 0.299 4.850 4.550 0.001 0.000 0.281 123 Y C -0.114 175.925 175.900 0.231 0.000 1.145 123 Y CA -0.004 58.251 58.100 0.258 0.000 1.252 123 Y CB 0.486 39.115 38.460 0.282 0.000 1.271 123 Y HN 0.339 nan 8.280 nan 0.000 0.516 124 L N 0.624 122.096 121.223 0.415 0.000 2.408 124 L HA 0.515 4.856 4.340 0.002 0.000 0.268 124 L C -1.187 176.016 176.870 0.555 0.000 0.986 124 L CA -0.198 54.854 54.840 0.353 0.000 0.820 124 L CB 2.260 44.498 42.059 0.297 0.000 1.303 124 L HN 0.051 nan 8.230 nan 0.000 0.411 125 T N 4.255 119.103 114.554 0.490 0.000 2.876 125 T HA 0.502 4.853 4.350 0.002 0.000 0.289 125 T C -1.158 173.809 174.700 0.444 0.000 1.014 125 T CA -0.427 61.953 62.100 0.466 0.000 0.986 125 T CB 1.618 70.657 68.868 0.286 0.000 1.021 125 T HN 0.457 nan 8.240 nan 0.000 0.458 126 L N 3.940 125.332 121.223 0.282 0.000 2.281 126 L HA 0.399 4.740 4.340 0.002 0.000 0.285 126 L C 0.226 177.055 176.870 -0.069 0.000 1.074 126 L CA -0.461 54.266 54.840 -0.190 0.000 0.817 126 L CB -0.059 41.757 42.059 -0.405 0.000 1.168 126 L HN 0.472 nan 8.230 nan 0.000 0.434 127 N N 3.457 122.093 118.700 -0.107 0.000 2.345 127 N HA -0.090 4.651 4.740 0.002 0.000 0.243 127 N C 1.040 176.544 175.510 -0.010 0.000 1.246 127 N CA 0.041 53.074 53.050 -0.029 0.000 0.863 127 N CB 0.579 39.044 38.487 -0.038 0.000 1.096 127 N HN 0.608 nan 8.380 nan 0.000 0.446 128 E N 1.415 121.634 120.200 0.032 0.000 2.086 128 E HA -0.262 4.089 4.350 0.002 0.000 0.205 128 E C 0.703 177.332 176.600 0.048 0.000 1.027 128 E CA 1.819 58.252 56.400 0.054 0.000 0.830 128 E CB -0.258 29.474 29.700 0.053 0.000 0.751 128 E HN 0.740 nan 8.360 nan 0.000 0.456 129 D N -0.034 120.380 120.400 0.023 0.000 2.390 129 D HA -0.108 4.533 4.640 0.002 0.000 0.235 129 D C 0.936 177.230 176.300 -0.012 0.000 1.040 129 D CA 0.172 54.181 54.000 0.015 0.000 0.923 129 D CB -0.377 40.427 40.800 0.006 0.000 0.886 129 D HN 0.174 nan 8.370 nan 0.000 0.532 130 L N -1.661 119.540 121.223 -0.036 0.000 4.312 130 L HA -0.332 4.009 4.340 0.002 0.000 0.427 130 L C 1.530 178.328 176.870 -0.121 0.000 1.149 130 L CA 0.766 55.553 54.840 -0.089 0.000 0.978 130 L CB -1.338 40.703 42.059 -0.031 0.000 1.963 130 L HN 0.335 nan 8.230 nan 0.000 0.970 131 R N 0.055 120.493 120.500 -0.103 0.000 2.335 131 R HA 0.126 4.467 4.340 0.002 0.000 0.210 131 R C 0.680 176.929 176.300 -0.086 0.000 0.892 131 R CA 0.858 56.912 56.100 -0.076 0.000 1.048 131 R CB 0.647 30.926 30.300 -0.035 0.000 1.067 131 R HN 0.467 nan 8.270 nan 0.000 0.524 132 S N -1.806 113.804 115.700 -0.150 0.000 2.588 132 S HA 0.403 4.874 4.470 0.002 0.000 0.269 132 S C -1.770 172.709 174.600 -0.202 0.000 1.157 132 S CA -1.042 57.096 58.200 -0.103 0.000 0.824 132 S CB 0.540 63.751 63.200 0.019 0.000 1.126 132 S HN 0.217 nan 8.310 nan 0.000 0.464 133 W N 1.088 122.436 121.300 0.081 0.000 2.496 133 W HA 0.626 5.288 4.660 0.003 0.000 0.327 133 W C -0.298 176.256 176.519 0.058 0.000 1.086 133 W CA -0.341 57.060 57.345 0.093 0.000 1.222 133 W CB 2.047 31.561 29.460 0.091 0.000 1.304 133 W HN 0.694 nan 8.180 nan 0.000 0.547 134 T N 1.782 116.518 114.554 0.303 0.000 2.840 134 T HA 0.642 4.993 4.350 0.002 0.000 0.287 134 T C 0.013 174.792 174.700 0.132 0.000 0.991 134 T CA -0.751 61.450 62.100 0.168 0.000 0.964 134 T CB 1.191 70.130 68.868 0.119 0.000 0.954 134 T HN 0.559 nan 8.240 nan 0.000 0.438 135 A N 2.504 125.348 122.820 0.041 0.000 2.406 135 A HA 0.581 4.902 4.320 0.002 0.000 0.243 135 A C 0.930 178.496 177.584 -0.031 0.000 1.082 135 A CA -0.327 51.671 52.037 -0.063 0.000 0.786 135 A CB 0.245 19.164 19.000 -0.135 0.000 1.029 135 A HN 0.729 nan 8.150 nan 0.000 0.495 136 V N 0.326 120.198 119.914 -0.070 0.000 2.950 136 V HA 0.077 4.198 4.120 0.002 0.000 0.231 136 V C 0.744 176.839 176.094 0.001 0.000 1.205 136 V CA 0.635 62.937 62.300 0.003 0.000 1.239 136 V CB -0.353 31.510 31.823 0.067 0.000 1.050 136 V HN 0.919 nan 8.190 nan 0.000 0.498 137 D N 1.707 122.103 120.400 -0.006 0.000 2.389 137 D HA 0.030 4.671 4.640 0.002 0.000 0.247 137 D C 0.637 176.933 176.300 -0.008 0.000 1.128 137 D CA 0.311 54.348 54.000 0.060 0.000 0.884 137 D CB 1.615 42.548 40.800 0.221 0.000 1.194 137 D HN 0.423 nan 8.370 nan 0.000 0.441 138 T N 1.570 116.136 114.554 0.021 0.000 4.036 138 T HA 0.320 4.672 4.350 0.002 0.000 0.251 138 T C 0.759 175.435 174.700 -0.040 0.000 0.981 138 T CA 0.086 62.177 62.100 -0.015 0.000 0.945 138 T CB -0.226 68.644 68.868 0.004 0.000 1.186 138 T HN 0.382 nan 8.240 nan 0.000 0.658 139 A N -0.509 122.256 122.820 -0.091 0.000 2.732 139 A HA 0.769 5.090 4.320 0.002 0.000 0.201 139 A C 1.775 179.142 177.584 -0.361 0.000 1.390 139 A CA 0.205 52.121 52.037 -0.201 0.000 1.064 139 A CB -0.285 18.630 19.000 -0.142 0.000 1.348 139 A HN 0.614 nan 8.150 nan 0.000 0.565 140 A N -0.104 122.465 122.820 -0.418 0.000 2.238 140 A HA 0.147 4.468 4.320 0.002 0.000 0.210 140 A C 1.642 178.955 177.584 -0.450 0.000 1.179 140 A CA 0.925 52.496 52.037 -0.777 0.000 0.827 140 A CB -0.339 17.888 19.000 -1.289 0.000 0.856 140 A HN 0.512 nan 8.150 nan 0.000 0.488 141 Q N -0.199 119.417 119.800 -0.306 0.000 2.197 141 Q HA -0.162 4.179 4.340 0.002 0.000 0.207 141 Q C 1.697 177.563 176.000 -0.224 0.000 0.984 141 Q CA 1.485 57.164 55.803 -0.206 0.000 0.869 141 Q CB -0.299 28.348 28.738 -0.152 0.000 0.906 141 Q HN 0.738 nan 8.270 nan 0.000 0.426 142 I N -0.192 120.178 120.570 -0.333 0.000 2.202 142 I HA -0.239 3.933 4.170 0.002 0.000 0.242 142 I C 2.119 178.086 176.117 -0.251 0.000 1.091 142 I CA 0.949 62.041 61.300 -0.346 0.000 1.368 142 I CB -0.186 37.425 38.000 -0.648 0.000 1.058 142 I HN 0.085 nan 8.210 nan 0.000 0.410 143 S N -0.103 115.446 115.700 -0.253 0.000 2.453 143 S HA -0.168 4.303 4.470 0.002 0.000 0.231 143 S C 1.768 176.266 174.600 -0.170 0.000 1.005 143 S CA 0.864 58.977 58.200 -0.144 0.000 0.949 143 S CB -0.155 63.039 63.200 -0.010 0.000 0.774 143 S HN 0.418 nan 8.310 nan 0.000 0.510 144 E N 1.665 121.774 120.200 -0.152 0.000 2.001 144 E HA -0.269 4.083 4.350 0.002 0.000 0.195 144 E C 2.012 178.593 176.600 -0.032 0.000 1.002 144 E CA 1.522 57.886 56.400 -0.061 0.000 0.819 144 E CB -0.228 29.450 29.700 -0.037 0.000 0.769 144 E HN 0.682 nan 8.360 nan 0.000 0.454 145 Q N 0.367 120.140 119.800 -0.045 0.000 2.500 145 Q HA -0.110 4.231 4.340 0.002 0.000 0.213 145 Q C 1.400 177.382 176.000 -0.030 0.000 0.974 145 Q CA 1.179 56.969 55.803 -0.021 0.000 0.918 145 Q CB -0.113 28.606 28.738 -0.031 0.000 0.980 145 Q HN 0.007 nan 8.270 nan 0.000 0.505 146 K N -0.080 120.282 120.400 -0.062 0.000 2.570 146 K HA 0.223 4.544 4.320 0.002 0.000 0.210 146 K C -0.114 176.431 176.600 -0.092 0.000 1.048 146 K CA 0.099 56.347 56.287 -0.065 0.000 1.167 146 K CB 0.444 32.904 32.500 -0.067 0.000 0.892 146 K HN 0.160 nan 8.250 nan 0.000 0.480 147 S N -0.799 114.856 115.700 -0.075 0.000 2.699 147 S HA 0.069 4.540 4.470 0.002 0.000 0.277 147 S C 0.906 175.572 174.600 0.109 0.000 1.062 147 S CA -0.413 57.721 58.200 -0.111 0.000 1.116 147 S CB 0.056 62.990 63.200 -0.442 0.000 0.977 147 S HN 0.279 nan 8.310 nan 0.000 0.498 148 N N 2.675 121.464 118.700 0.150 0.000 2.080 148 N HA -0.041 4.700 4.740 0.002 0.000 0.189 148 N C 1.000 176.581 175.510 0.118 0.000 1.036 148 N CA 1.528 54.694 53.050 0.194 0.000 0.846 148 N CB -0.517 38.059 38.487 0.147 0.000 1.015 148 N HN 0.262 nan 8.380 nan 0.000 0.423 149 D N 1.214 121.654 120.400 0.067 0.000 2.120 149 D HA -0.118 4.523 4.640 0.002 0.000 0.191 149 D C 1.758 178.093 176.300 0.057 0.000 0.994 149 D CA 1.739 55.767 54.000 0.047 0.000 0.838 149 D CB -0.687 40.125 40.800 0.020 0.000 0.976 149 D HN 0.242 nan 8.370 nan 0.000 0.447 150 A N -0.080 122.767 122.820 0.046 0.000 2.139 150 A HA -0.127 4.194 4.320 0.002 0.000 0.221 150 A C 1.164 178.815 177.584 0.112 0.000 1.159 150 A CA 1.756 53.826 52.037 0.055 0.000 0.662 150 A CB -0.454 18.557 19.000 0.018 0.000 0.796 150 A HN 0.201 nan 8.150 nan 0.000 0.463 151 S N -1.204 114.582 115.700 0.143 0.000 3.706 151 S HA -0.154 4.318 4.470 0.002 0.000 0.363 151 S C 0.723 175.488 174.600 0.275 0.000 0.999 151 S CA 0.835 59.147 58.200 0.186 0.000 1.143 151 S CB -1.389 61.885 63.200 0.123 0.000 0.902 151 S HN 0.696 nan 8.310 nan 0.000 0.476 152 E N 0.437 120.843 120.200 0.344 0.000 2.274 152 E HA 0.012 4.363 4.350 0.002 0.000 0.194 152 E C 2.351 179.300 176.600 0.583 0.000 0.996 152 E CA 0.910 57.585 56.400 0.459 0.000 0.840 152 E CB -0.571 29.308 29.700 0.300 0.000 0.772 152 E HN 0.804 nan 8.360 nan 0.000 0.491 153 A N 1.540 124.718 122.820 0.596 0.000 2.009 153 A HA -0.280 4.041 4.320 0.002 0.000 0.222 153 A C 1.995 179.665 177.584 0.143 0.000 1.175 153 A CA 1.801 54.007 52.037 0.280 0.000 0.651 153 A CB -0.278 18.762 19.000 0.067 0.000 0.815 153 A HN 0.081 nan 8.150 nan 0.000 0.459 154 E N -0.348 119.918 120.200 0.109 0.000 2.005 154 E HA -0.092 4.259 4.350 0.002 0.000 0.191 154 E C 1.782 178.362 176.600 -0.034 0.000 0.987 154 E CA 1.630 57.997 56.400 -0.056 0.000 0.814 154 E CB -0.707 28.854 29.700 -0.231 0.000 0.772 154 E HN 0.806 nan 8.360 nan 0.000 0.453 155 H N 0.111 119.257 119.070 0.126 0.000 2.492 155 H HA -0.070 4.487 4.556 0.002 0.000 0.296 155 H C 1.848 177.276 175.328 0.167 0.000 1.095 155 H CA 1.330 57.454 56.048 0.127 0.000 1.281 155 H CB 0.089 29.920 29.762 0.115 0.000 1.374 155 H HN 0.073 nan 8.280 nan 0.000 0.545 156 Q N 0.385 120.373 119.800 0.314 0.000 2.061 156 Q HA -0.027 4.314 4.340 0.002 0.000 0.195 156 Q C 2.382 178.505 176.000 0.204 0.000 0.967 156 Q CA 0.780 56.765 55.803 0.303 0.000 0.829 156 Q CB -0.221 28.768 28.738 0.418 0.000 0.900 156 Q HN 0.486 nan 8.270 nan 0.000 0.450 157 R N 0.489 121.052 120.500 0.105 0.000 2.139 157 R HA -0.128 4.213 4.340 0.002 0.000 0.243 157 R C 1.880 178.188 176.300 0.014 0.000 1.145 157 R CA 1.420 57.536 56.100 0.028 0.000 0.976 157 R CB -0.081 30.204 30.300 -0.025 0.000 0.866 157 R HN 0.176 nan 8.270 nan 0.000 0.449 158 A N 0.104 122.954 122.820 0.051 0.000 1.897 158 A HA -0.173 4.148 4.320 0.002 0.000 0.215 158 A C 1.951 179.583 177.584 0.080 0.000 1.181 158 A CA 1.021 53.079 52.037 0.035 0.000 0.620 158 A CB -0.800 18.230 19.000 0.049 0.000 0.821 158 A HN 0.600 nan 8.150 nan 0.000 0.443 159 Y N 0.916 121.242 120.300 0.044 0.000 2.097 159 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 159 Y C 1.944 177.878 175.900 0.058 0.000 1.152 159 Y CA 2.113 60.243 58.100 0.050 0.000 1.136 159 Y CB -0.428 38.043 38.460 0.018 0.000 0.975 159 Y HN 0.216 nan 8.280 nan 0.000 0.498 160 L N -0.035 121.218 121.223 0.050 0.000 2.012 160 L HA -0.222 4.120 4.340 0.002 0.000 0.210 160 L C 2.388 179.255 176.870 -0.006 0.000 1.073 160 L CA 2.041 56.904 54.840 0.038 0.000 0.748 160 L CB -0.608 41.575 42.059 0.206 0.000 0.891 160 L HN 0.315 nan 8.230 nan 0.000 0.431 161 E N -0.483 119.581 120.200 -0.226 0.000 2.076 161 E HA -0.124 4.227 4.350 0.002 0.000 0.190 161 E C 1.346 177.818 176.600 -0.214 0.000 0.979 161 E CA 0.813 56.895 56.400 -0.530 0.000 0.807 161 E CB 0.139 29.438 29.700 -0.669 0.000 0.761 161 E HN 0.458 nan 8.360 nan 0.000 0.454 162 D N 0.059 120.382 120.400 -0.129 0.000 2.296 162 D HA -0.025 4.616 4.640 0.002 0.000 0.248 162 D C 2.118 178.409 176.300 -0.015 0.000 1.162 162 D CA 1.590 55.557 54.000 -0.055 0.000 0.956 162 D CB -0.723 40.063 40.800 -0.024 0.000 1.011 162 D HN -0.014 nan 8.370 nan 0.000 0.404 163 T N 0.428 114.980 114.554 -0.003 0.000 2.635 163 T HA -0.231 4.121 4.350 0.002 0.000 0.267 163 T C 2.275 177.043 174.700 0.114 0.000 1.040 163 T CA 1.463 63.636 62.100 0.121 0.000 1.156 163 T CB -1.091 67.865 68.868 0.148 0.000 0.863 163 T HN 0.248 nan 8.240 nan 0.000 0.430 164 c N 1.257 119.675 118.600 -0.302 0.000 2.413 164 c HA -0.069 4.502 4.570 0.002 0.000 0.276 164 c C 2.842 177.008 174.090 0.126 0.000 1.236 164 c CA 0.780 56.974 56.329 -0.225 0.000 1.735 164 c CB -1.366 40.825 42.510 -0.532 0.000 2.031 164 c HN 0.439 nan 8.230 nan 0.000 0.474 165 V N 1.070 121.059 119.914 0.124 0.000 2.261 165 V HA -0.219 3.902 4.120 0.002 0.000 0.246 165 V C 2.581 178.824 176.094 0.248 0.000 1.047 165 V CA 2.436 64.868 62.300 0.219 0.000 1.015 165 V CB -0.979 30.994 31.823 0.250 0.000 0.642 165 V HN 0.689 nan 8.190 nan 0.000 0.446 166 E N -1.115 119.174 120.200 0.148 0.000 2.118 166 E HA -0.282 4.069 4.350 0.002 0.000 0.195 166 E C 2.061 178.637 176.600 -0.040 0.000 0.992 166 E CA 1.918 58.334 56.400 0.026 0.000 0.804 166 E CB -0.209 29.432 29.700 -0.098 0.000 0.741 166 E HN 0.727 nan 8.360 nan 0.000 0.458 167 W N 0.387 121.715 121.300 0.048 0.000 2.443 167 W HA -0.068 4.593 4.660 0.002 0.000 0.296 167 W C 2.267 178.811 176.519 0.042 0.000 1.202 167 W CA 0.367 57.702 57.345 -0.018 0.000 1.312 167 W CB -0.389 29.144 29.460 0.120 0.000 1.120 167 W HN 0.187 nan 8.180 nan 0.000 0.536 168 L N 0.365 121.841 121.223 0.422 0.000 1.997 168 L HA -0.292 4.049 4.340 0.002 0.000 0.216 168 L C 2.071 178.995 176.870 0.090 0.000 1.074 168 L CA 2.305 57.332 54.840 0.311 0.000 0.763 168 L CB -1.461 40.683 42.059 0.141 0.000 0.890 168 L HN 0.079 nan 8.230 nan 0.000 0.434 169 H N -0.429 118.658 119.070 0.029 0.000 2.319 169 H HA -0.139 4.418 4.556 0.002 0.000 0.299 169 H C 2.233 177.483 175.328 -0.129 0.000 1.092 169 H CA 2.038 58.044 56.048 -0.070 0.000 1.302 169 H CB -0.045 29.665 29.762 -0.087 0.000 1.373 169 H HN 0.325 nan 8.280 nan 0.000 0.497 170 K N -0.148 120.198 120.400 -0.089 0.000 2.113 170 K HA -0.203 4.118 4.320 0.002 0.000 0.208 170 K C 1.598 178.080 176.600 -0.197 0.000 1.047 170 K CA 1.567 57.692 56.287 -0.269 0.000 0.928 170 K CB -0.108 32.032 32.500 -0.599 0.000 0.716 170 K HN 0.356 nan 8.250 nan 0.000 0.446 171 Y N 0.669 120.988 120.300 0.032 0.000 2.206 171 Y HA -0.061 4.491 4.550 0.002 0.000 0.292 171 Y C 2.093 177.817 175.900 -0.292 0.000 1.123 171 Y CA 0.648 58.733 58.100 -0.025 0.000 1.142 171 Y CB -0.479 37.972 38.460 -0.015 0.000 1.006 171 Y HN -0.083 nan 8.280 nan 0.000 0.518 172 L N -0.136 121.006 121.223 -0.135 0.000 2.189 172 L HA -0.220 4.122 4.340 0.002 0.000 0.214 172 L C 2.525 179.239 176.870 -0.260 0.000 1.097 172 L CA 1.362 56.025 54.840 -0.296 0.000 0.764 172 L CB -0.321 41.532 42.059 -0.343 0.000 0.900 172 L HN 0.256 nan 8.230 nan 0.000 0.436 173 E N 0.597 120.697 120.200 -0.167 0.000 2.051 173 E HA -0.160 4.191 4.350 0.002 0.000 0.189 173 E C 2.125 178.646 176.600 -0.132 0.000 0.979 173 E CA 1.033 57.355 56.400 -0.130 0.000 0.803 173 E CB 0.150 29.794 29.700 -0.094 0.000 0.761 173 E HN 0.438 nan 8.360 nan 0.000 0.451 174 K N -0.657 119.683 120.400 -0.101 0.000 2.103 174 K HA -0.099 4.222 4.320 0.002 0.000 0.207 174 K C 1.737 178.289 176.600 -0.079 0.000 1.048 174 K CA 1.270 57.553 56.287 -0.006 0.000 0.930 174 K CB -0.103 32.502 32.500 0.175 0.000 0.716 174 K HN 0.057 nan 8.250 nan 0.000 0.444 175 G N 1.087 109.609 108.800 -0.463 0.000 3.605 175 G HA2 -0.031 3.930 3.960 0.002 0.000 0.277 175 G HA3 -0.031 3.930 3.960 0.002 0.000 0.277 175 G C 0.810 175.375 174.900 -0.557 0.000 1.093 175 G CA -0.385 44.198 45.100 -0.861 0.000 0.821 175 G HN 0.084 nan 8.290 nan 0.000 0.532 176 K N 1.431 121.638 120.400 -0.323 0.000 2.056 176 K HA -0.325 3.996 4.320 0.002 0.000 0.225 176 K C 2.125 178.624 176.600 -0.168 0.000 1.053 176 K CA 2.553 58.713 56.287 -0.210 0.000 0.966 176 K CB -0.125 32.299 32.500 -0.127 0.000 0.735 176 K HN 0.335 nan 8.250 nan 0.000 0.455 177 E N -0.015 120.108 120.200 -0.128 0.000 2.118 177 E HA -0.163 4.189 4.350 0.002 0.000 0.195 177 E C 2.060 178.619 176.600 -0.067 0.000 0.992 177 E CA 2.172 58.524 56.400 -0.080 0.000 0.804 177 E CB -0.684 28.982 29.700 -0.057 0.000 0.741 177 E HN 0.755 nan 8.360 nan 0.000 0.458 178 T N -1.341 113.145 114.554 -0.114 0.000 2.980 178 T HA 0.044 4.396 4.350 0.002 0.000 0.239 178 T C 1.777 176.374 174.700 -0.172 0.000 1.011 178 T CA 0.075 62.118 62.100 -0.095 0.000 1.171 178 T CB -0.597 68.244 68.868 -0.045 0.000 0.873 178 T HN 0.007 nan 8.240 nan 0.000 0.431 179 L N 1.051 122.119 121.223 -0.259 0.000 2.089 179 L HA 0.042 4.383 4.340 0.002 0.000 0.213 179 L C 2.484 179.306 176.870 -0.079 0.000 1.079 179 L CA 1.558 56.276 54.840 -0.204 0.000 0.758 179 L CB -0.838 41.019 42.059 -0.337 0.000 0.891 179 L HN 0.349 nan 8.230 nan 0.000 0.433 180 L N -2.674 118.508 121.223 -0.069 0.000 2.298 180 L HA 0.014 4.355 4.340 0.002 0.000 0.209 180 L C 0.674 177.579 176.870 0.058 0.000 1.084 180 L CA -0.225 54.630 54.840 0.026 0.000 0.816 180 L CB -0.210 41.843 42.059 -0.010 0.000 0.967 180 L HN 0.195 nan 8.230 nan 0.000 0.460 181 H N 1.335 120.369 119.070 -0.061 0.000 3.004 181 H HA 0.130 4.687 4.556 0.002 0.000 0.316 181 H C -0.431 174.893 175.328 -0.007 0.000 1.014 181 H CA 0.101 56.129 56.048 -0.035 0.000 1.454 181 H CB 0.218 29.950 29.762 -0.051 0.000 1.472 181 H HN -0.012 nan 8.280 nan 0.000 0.571 182 L N 4.847 125.848 121.223 -0.369 0.000 2.305 182 L HA 0.193 4.534 4.340 0.002 0.000 0.281 182 L C 0.179 176.738 176.870 -0.518 0.000 1.085 182 L CA -0.370 54.299 54.840 -0.285 0.000 0.813 182 L CB 0.896 42.903 42.059 -0.087 0.000 1.157 182 L HN 0.700 nan 8.230 nan 0.000 0.436 183 E N 6.556 126.657 120.200 -0.164 0.000 2.183 183 E HA 0.327 4.679 4.350 0.002 0.000 0.250 183 E C -2.456 174.314 176.600 0.282 0.000 0.901 183 E CA -2.212 54.190 56.400 0.004 0.000 0.741 183 E CB 1.093 30.842 29.700 0.082 0.000 1.182 183 E HN 0.140 nan 8.360 nan 0.000 0.425 184 P HA 0.151 nan 4.420 nan 0.000 0.272 184 P C -2.532 174.897 177.300 0.215 0.000 1.230 184 P CA -1.465 61.818 63.100 0.305 0.000 0.788 184 P CB 0.179 31.991 31.700 0.186 0.000 0.949 185 P HA 0.212 nan 4.420 nan 0.000 0.280 185 P C -0.539 176.801 177.300 0.066 0.000 1.244 185 P CA -0.267 62.838 63.100 0.009 0.000 0.784 185 P CB 0.451 31.922 31.700 -0.383 0.000 0.913 186 K N 1.958 122.436 120.400 0.131 0.000 2.111 186 K HA 0.183 4.504 4.320 0.002 0.000 0.249 186 K C 0.629 177.324 176.600 0.158 0.000 1.157 186 K CA -0.011 56.359 56.287 0.140 0.000 1.048 186 K CB -1.021 31.574 32.500 0.158 0.000 1.498 186 K HN 0.465 nan 8.250 nan 0.000 0.344 187 T N 0.216 114.831 114.554 0.103 0.000 2.898 187 T HA 0.271 4.622 4.350 0.002 0.000 0.301 187 T C -0.056 174.764 174.700 0.201 0.000 1.049 187 T CA -0.518 61.634 62.100 0.087 0.000 1.095 187 T CB 0.563 69.438 68.868 0.011 0.000 0.976 187 T HN 0.746 nan 8.240 nan 0.000 0.539 188 H N -1.402 117.762 119.070 0.158 0.000 3.016 188 H HA 0.344 4.902 4.556 0.002 0.000 0.289 188 H C -2.272 173.227 175.328 0.286 0.000 1.224 188 H CA -0.965 55.190 56.048 0.178 0.000 1.485 188 H CB 0.251 30.092 29.762 0.133 0.000 1.999 188 H HN 0.573 nan 8.280 nan 0.000 0.511 189 V N 2.773 122.933 119.914 0.409 0.000 2.716 189 V HA 0.524 4.646 4.120 0.002 0.000 0.304 189 V C 0.735 177.117 176.094 0.480 0.000 1.053 189 V CA 0.215 62.753 62.300 0.396 0.000 0.984 189 V CB 1.561 33.615 31.823 0.385 0.000 1.021 189 V HN 0.972 nan 8.190 nan 0.000 0.467 190 T N -0.318 114.426 114.554 0.315 0.000 2.916 190 T HA 0.497 4.849 4.350 0.002 0.000 0.292 190 T C -0.919 173.598 174.700 -0.304 0.000 1.055 190 T CA -0.661 61.515 62.100 0.127 0.000 1.009 190 T CB 1.867 70.891 68.868 0.260 0.000 1.118 190 T HN 0.703 nan 8.240 nan 0.000 0.497 191 H N 0.857 119.534 119.070 -0.654 0.000 2.469 191 H HA 0.403 4.960 4.556 0.002 0.000 0.342 191 H C -1.005 173.840 175.328 -0.804 0.000 1.115 191 H CA -0.436 55.113 56.048 -0.831 0.000 1.204 191 H CB 1.001 30.158 29.762 -1.008 0.000 1.492 191 H HN 0.733 nan 8.280 nan 0.000 0.499 192 H N 5.312 124.210 119.070 -0.287 0.000 3.021 192 H HA 0.172 4.729 4.556 0.002 0.000 0.293 192 H C -2.632 172.616 175.328 -0.133 0.000 1.244 192 H CA -1.568 54.409 56.048 -0.118 0.000 1.596 192 H CB 1.648 31.317 29.762 -0.155 0.000 1.720 192 H HN 0.472 nan 8.280 nan 0.000 0.537 193 P HA 0.072 nan 4.420 nan 0.000 0.264 193 P C 0.849 178.158 177.300 0.014 0.000 1.193 193 P CA 0.166 63.298 63.100 0.052 0.000 0.763 193 P CB 1.472 33.220 31.700 0.079 0.000 0.810 194 I N 1.160 121.721 120.570 -0.016 0.000 2.729 194 I HA -0.045 4.126 4.170 0.002 0.000 0.256 194 I C 1.510 177.631 176.117 0.006 0.000 1.115 194 I CA 0.962 62.254 61.300 -0.013 0.000 1.446 194 I CB 0.002 37.984 38.000 -0.030 0.000 1.176 194 I HN 0.456 nan 8.210 nan 0.000 0.446 195 S N -0.862 114.848 115.700 0.015 0.000 2.903 195 S HA 0.255 4.726 4.470 0.002 0.000 0.314 195 S C 0.042 174.614 174.600 -0.047 0.000 1.177 195 S CA -0.659 57.555 58.200 0.023 0.000 0.859 195 S CB 1.104 64.378 63.200 0.124 0.000 1.265 195 S HN 0.054 nan 8.310 nan 0.000 0.584 196 D N 0.483 120.776 120.400 -0.179 0.000 2.263 196 D HA -0.020 4.621 4.640 0.002 0.000 0.208 196 D C 1.316 177.399 176.300 -0.361 0.000 0.971 196 D CA 1.799 55.593 54.000 -0.343 0.000 0.867 196 D CB -0.446 40.025 40.800 -0.548 0.000 0.929 196 D HN 0.725 nan 8.370 nan 0.000 0.492 197 H N -0.167 118.900 119.070 -0.005 0.000 2.439 197 H HA 0.307 4.865 4.556 0.002 0.000 0.299 197 H C 0.395 175.709 175.328 -0.024 0.000 1.033 197 H CA 0.242 56.285 56.048 -0.009 0.000 1.348 197 H CB 0.443 30.198 29.762 -0.012 0.000 1.449 197 H HN 0.022 nan 8.280 nan 0.000 0.544 198 E N 0.345 120.596 120.200 0.085 0.000 2.207 198 E HA 0.703 5.054 4.350 0.002 0.000 0.270 198 E C -1.031 175.533 176.600 -0.060 0.000 0.927 198 E CA -0.971 55.424 56.400 -0.009 0.000 0.799 198 E CB 2.491 32.178 29.700 -0.022 0.000 1.172 198 E HN 0.321 nan 8.360 nan 0.000 0.404 199 A N 1.564 124.292 122.820 -0.155 0.000 2.475 199 A HA 0.590 4.911 4.320 0.002 0.000 0.301 199 A C -0.723 176.614 177.584 -0.411 0.000 1.059 199 A CA -0.695 51.187 52.037 -0.258 0.000 0.710 199 A CB 1.835 20.662 19.000 -0.288 0.000 1.288 199 A HN 0.469 nan 8.150 nan 0.000 0.408 200 T N 2.308 116.622 114.554 -0.400 0.000 2.767 200 T HA 0.487 4.838 4.350 0.002 0.000 0.288 200 T C -0.318 174.067 174.700 -0.524 0.000 0.963 200 T CA 0.070 61.936 62.100 -0.391 0.000 1.019 200 T CB 0.109 68.841 68.868 -0.227 0.000 0.923 200 T HN 0.406 nan 8.240 nan 0.000 0.468 201 L N 4.207 125.089 121.223 -0.570 0.000 2.264 201 L HA 0.491 4.833 4.340 0.002 0.000 0.287 201 L C 0.445 177.234 176.870 -0.135 0.000 1.039 201 L CA -0.631 53.918 54.840 -0.484 0.000 0.829 201 L CB 0.840 42.484 42.059 -0.692 0.000 1.211 201 L HN 0.430 nan 8.230 nan 0.000 0.427 202 R N 3.335 123.823 120.500 -0.020 0.000 2.239 202 R HA 0.298 4.639 4.340 0.002 0.000 0.332 202 R C -0.793 175.492 176.300 -0.026 0.000 0.988 202 R CA -0.361 55.697 56.100 -0.070 0.000 0.859 202 R CB 1.033 31.102 30.300 -0.384 0.000 1.148 202 R HN 0.638 nan 8.270 nan 0.000 0.482 203 c N 6.864 125.519 118.600 0.091 0.000 2.394 203 c HA 0.463 5.034 4.570 0.002 0.000 0.362 203 c C -0.597 173.365 174.090 -0.215 0.000 1.268 203 c CA -0.651 55.634 56.329 -0.074 0.000 1.828 203 c CB -0.876 41.409 42.510 -0.375 0.000 2.442 203 c HN 0.892 nan 8.230 nan 0.000 0.549 204 W N 3.916 125.118 121.300 -0.162 0.000 2.509 204 W HA 0.619 5.280 4.660 0.002 0.000 0.351 204 W C -0.006 176.433 176.519 -0.134 0.000 1.107 204 W CA -0.457 56.795 57.345 -0.155 0.000 1.264 204 W CB 1.270 30.465 29.460 -0.442 0.000 1.312 204 W HN 0.878 nan 8.180 nan 0.000 0.608 205 A N 3.132 126.099 122.820 0.246 0.000 2.476 205 A HA 0.713 5.034 4.320 0.002 0.000 0.280 205 A C -1.489 176.280 177.584 0.308 0.000 1.081 205 A CA -0.571 51.516 52.037 0.082 0.000 0.753 205 A CB 0.465 19.332 19.000 -0.222 0.000 1.248 205 A HN 0.622 nan 8.150 nan 0.000 0.424 206 L N 1.109 122.520 121.223 0.313 0.000 2.303 206 L HA 0.722 5.063 4.340 0.002 0.000 0.266 206 L C 1.277 178.393 176.870 0.409 0.000 1.011 206 L CA -0.532 54.535 54.840 0.379 0.000 0.818 206 L CB 1.748 43.962 42.059 0.258 0.000 1.326 206 L HN 1.232 nan 8.230 nan 0.000 0.435 207 G N 1.960 110.938 108.800 0.296 0.000 2.396 207 G HA2 -0.294 3.667 3.960 0.002 0.000 0.288 207 G HA3 -0.294 3.667 3.960 0.002 0.000 0.288 207 G C -0.503 174.573 174.900 0.293 0.000 0.926 207 G CA 0.734 45.958 45.100 0.206 0.000 1.211 207 G HN 0.515 nan 8.290 nan 0.000 0.496 208 F N -1.387 118.649 119.950 0.143 0.000 2.594 208 F HA 0.917 5.445 4.527 0.002 0.000 0.335 208 F C -0.568 175.455 175.800 0.372 0.000 1.058 208 F CA -3.318 54.776 58.000 0.157 0.000 0.981 208 F CB 1.473 40.411 39.000 -0.103 0.000 1.289 208 F HN 0.250 nan 8.300 nan 0.000 0.490 209 Y N 1.966 122.487 120.300 0.370 0.000 2.474 209 Y HA 0.485 5.037 4.550 0.002 0.000 0.326 209 Y C -3.003 173.142 175.900 0.408 0.000 1.160 209 Y CA -2.612 55.696 58.100 0.346 0.000 1.056 209 Y CB 1.889 40.480 38.460 0.218 0.000 1.330 209 Y HN 0.536 nan 8.280 nan 0.000 0.447 210 P HA 0.203 nan 4.420 nan 0.000 0.296 210 P C -0.244 176.965 177.300 -0.153 0.000 1.295 210 P CA 0.706 63.628 63.100 -0.298 0.000 0.754 210 P CB 0.762 32.354 31.700 -0.180 0.000 1.311 211 A N -1.630 120.821 122.820 -0.614 0.000 2.147 211 A HA 0.041 4.362 4.320 0.002 0.000 0.211 211 A C 1.074 178.473 177.584 -0.308 0.000 1.160 211 A CA 0.475 51.902 52.037 -1.016 0.000 0.781 211 A CB -0.736 17.102 19.000 -1.936 0.000 0.842 211 A HN 0.537 nan 8.150 nan 0.000 0.475 212 E N 0.189 120.311 120.200 -0.130 0.000 2.413 212 E HA 0.463 4.814 4.350 0.002 0.000 0.263 212 E C -0.235 176.463 176.600 0.164 0.000 1.015 212 E CA 0.395 56.786 56.400 -0.015 0.000 0.916 212 E CB 0.249 29.929 29.700 -0.033 0.000 0.947 212 E HN 0.426 nan 8.360 nan 0.000 0.440 213 I N 1.947 122.561 120.570 0.073 0.000 3.399 213 I HA 0.249 4.420 4.170 0.002 0.000 0.322 213 I C -0.181 175.912 176.117 -0.040 0.000 1.299 213 I CA -0.260 61.054 61.300 0.024 0.000 0.970 213 I CB 1.232 39.140 38.000 -0.154 0.000 1.267 213 I HN 0.604 nan 8.210 nan 0.000 0.450 214 T N 0.216 114.714 114.554 -0.094 0.000 3.719 214 T HA 0.383 4.734 4.350 0.002 0.000 0.285 214 T C -0.991 173.642 174.700 -0.111 0.000 0.963 214 T CA 0.110 62.161 62.100 -0.083 0.000 1.154 214 T CB 0.461 69.295 68.868 -0.056 0.000 1.123 214 T HN 0.421 nan 8.240 nan 0.000 0.448 215 L N 3.561 124.697 121.223 -0.145 0.000 3.147 215 L HA -0.136 4.206 4.340 0.002 0.000 0.550 215 L C -0.518 176.246 176.870 -0.178 0.000 1.001 215 L CA 0.386 55.108 54.840 -0.197 0.000 1.283 215 L CB -1.471 40.462 42.059 -0.210 0.000 1.248 215 L HN 0.617 nan 8.230 nan 0.000 0.613 216 T N -0.321 114.119 114.554 -0.191 0.000 2.912 216 T HA 0.621 4.972 4.350 0.002 0.000 0.299 216 T C -0.828 173.796 174.700 -0.127 0.000 1.052 216 T CA -0.927 61.109 62.100 -0.106 0.000 0.996 216 T CB 1.578 70.430 68.868 -0.026 0.000 1.070 216 T HN 0.400 nan 8.240 nan 0.000 0.465 217 W N 1.290 122.636 121.300 0.078 0.000 2.469 217 W HA 0.621 5.282 4.660 0.002 0.000 0.320 217 W C 0.370 176.947 176.519 0.097 0.000 1.086 217 W CA -0.425 56.991 57.345 0.118 0.000 1.211 217 W CB 1.573 31.088 29.460 0.091 0.000 1.298 217 W HN 0.696 nan 8.180 nan 0.000 0.525 218 Q N 1.429 121.509 119.800 0.467 0.000 2.687 218 Q HA 0.512 4.853 4.340 0.002 0.000 0.305 218 Q C -0.737 175.378 176.000 0.192 0.000 1.006 218 Q CA -1.200 54.749 55.803 0.242 0.000 0.763 218 Q CB 2.895 31.709 28.738 0.127 0.000 1.506 218 Q HN 0.586 nan 8.270 nan 0.000 0.459 219 Q N -0.682 119.105 119.800 -0.021 0.000 2.854 219 Q HA 0.369 4.710 4.340 0.002 0.000 0.331 219 Q C -1.413 174.509 176.000 -0.129 0.000 0.859 219 Q CA -1.056 54.617 55.803 -0.217 0.000 0.787 219 Q CB 0.634 28.861 28.738 -0.852 0.000 1.410 219 Q HN 0.575 nan 8.270 nan 0.000 0.510 220 D N -0.666 119.638 120.400 -0.160 0.000 2.667 220 D HA 0.214 4.855 4.640 0.002 0.000 0.226 220 D C 0.990 177.239 176.300 -0.084 0.000 1.137 220 D CA 2.677 56.625 54.000 -0.087 0.000 0.855 220 D CB 0.145 40.896 40.800 -0.081 0.000 1.194 220 D HN 0.936 nan 8.370 nan 0.000 0.492 221 G N 2.722 111.500 108.800 -0.038 0.000 5.219 221 G HA2 -0.271 3.690 3.960 0.002 0.000 0.267 221 G HA3 -0.271 3.690 3.960 0.002 0.000 0.267 221 G C 0.435 175.328 174.900 -0.011 0.000 1.495 221 G CA 0.585 45.670 45.100 -0.024 0.000 0.988 221 G HN 0.837 nan 8.290 nan 0.000 0.707 222 E N -2.163 118.030 120.200 -0.011 0.000 0.356 222 E HA 0.304 4.655 4.350 0.002 0.000 0.134 222 E C 0.521 177.130 176.600 0.015 0.000 2.528 222 E CA -0.349 56.053 56.400 0.004 0.000 1.496 222 E CB -1.063 28.637 29.700 0.001 0.000 0.410 222 E HN 1.359 nan 8.360 nan 0.000 0.900 223 G N -0.322 108.488 108.800 0.016 0.000 2.432 223 G HA2 0.318 4.279 3.960 0.002 0.000 0.239 223 G HA3 0.318 4.279 3.960 0.002 0.000 0.239 223 G C 0.004 174.995 174.900 0.152 0.000 1.291 223 G CA 1.854 46.978 45.100 0.040 0.000 0.863 223 G HN 0.812 nan 8.290 nan 0.000 0.560 224 H N -0.012 119.069 119.070 0.019 0.000 4.664 224 H HA -0.310 4.247 4.556 0.002 0.000 0.066 224 H C 1.462 176.841 175.328 0.086 0.000 0.627 224 H CA 3.079 59.153 56.048 0.043 0.000 0.896 224 H CB -1.603 28.170 29.762 0.018 0.000 0.407 224 H HN 2.188 nan 8.280 nan 0.000 0.816 225 T N -0.845 113.682 114.554 -0.045 0.000 0.541 225 T HA -0.130 4.222 4.350 0.002 0.000 0.774 225 T C 0.233 174.641 174.700 -0.487 0.000 0.992 225 T CA 2.293 64.311 62.100 -0.136 0.000 4.077 225 T CB -1.028 67.846 68.868 0.010 0.000 2.303 225 T HN 1.348 nan 8.240 nan 0.000 0.398 226 Q N -0.422 119.233 119.800 -0.241 0.000 3.012 226 Q HA 0.403 4.745 4.340 0.002 0.000 0.285 226 Q C -1.962 173.986 176.000 -0.086 0.000 0.922 226 Q CA 0.149 55.829 55.803 -0.205 0.000 0.813 226 Q CB 0.367 29.013 28.738 -0.153 0.000 1.779 226 Q HN 1.085 nan 8.270 nan 0.000 0.500 227 D N 0.166 120.527 120.400 -0.065 0.000 3.029 227 D HA -0.077 4.564 4.640 0.002 0.000 0.216 227 D C -1.217 175.035 176.300 -0.080 0.000 1.076 227 D CA 1.400 55.363 54.000 -0.063 0.000 0.833 227 D CB -1.353 39.406 40.800 -0.069 0.000 1.083 227 D HN 0.467 nan 8.370 nan 0.000 0.443 228 T N 0.574 115.098 114.554 -0.051 0.000 2.925 228 T HA 0.546 4.897 4.350 0.002 0.000 0.285 228 T C -0.030 174.683 174.700 0.021 0.000 1.021 228 T CA -0.558 61.533 62.100 -0.015 0.000 1.042 228 T CB 2.811 71.704 68.868 0.041 0.000 1.037 228 T HN 0.104 nan 8.240 nan 0.000 0.481 229 E N 1.280 121.525 120.200 0.076 0.000 2.248 229 E HA 0.590 4.941 4.350 0.002 0.000 0.267 229 E C -1.840 174.778 176.600 0.031 0.000 0.877 229 E CA -0.816 55.623 56.400 0.065 0.000 0.759 229 E CB 1.316 31.096 29.700 0.133 0.000 1.182 229 E HN 0.248 nan 8.360 nan 0.000 0.418 230 L N 5.382 126.534 121.223 -0.119 0.000 2.410 230 L HA 0.460 4.802 4.340 0.002 0.000 0.270 230 L C -1.286 175.345 176.870 -0.399 0.000 0.983 230 L CA -0.894 53.803 54.840 -0.239 0.000 0.822 230 L CB 1.650 43.631 42.059 -0.129 0.000 1.285 230 L HN 0.404 nan 8.230 nan 0.000 0.409 231 V N 1.531 121.046 119.914 -0.666 0.000 2.732 231 V HA 0.602 4.723 4.120 0.002 0.000 0.310 231 V C 0.125 175.981 176.094 -0.398 0.000 1.053 231 V CA -0.789 61.130 62.300 -0.634 0.000 0.957 231 V CB 1.594 32.784 31.823 -1.055 0.000 1.018 231 V HN 0.921 nan 8.190 nan 0.000 0.452 232 E N 2.053 122.089 120.200 -0.274 0.000 2.415 232 E HA 0.087 4.438 4.350 0.002 0.000 0.263 232 E C -0.166 176.341 176.600 -0.156 0.000 0.995 232 E CA -0.168 56.123 56.400 -0.183 0.000 0.915 232 E CB 0.508 30.126 29.700 -0.137 0.000 0.951 232 E HN 0.910 nan 8.360 nan 0.000 0.449 233 T N 6.054 120.536 114.554 -0.121 0.000 2.758 233 T HA -0.017 4.334 4.350 0.002 0.000 0.281 233 T C 0.313 175.004 174.700 -0.015 0.000 0.963 233 T CA 0.145 62.208 62.100 -0.061 0.000 1.201 233 T CB -0.283 68.519 68.868 -0.110 0.000 0.906 233 T HN 0.408 nan 8.240 nan 0.000 0.528 234 R N 3.758 124.291 120.500 0.054 0.000 2.598 234 R HA 0.568 4.910 4.340 0.002 0.000 0.279 234 R C -3.066 173.342 176.300 0.179 0.000 0.984 234 R CA -2.439 53.715 56.100 0.090 0.000 0.999 234 R CB 0.960 31.300 30.300 0.067 0.000 1.114 234 R HN 0.256 nan 8.270 nan 0.000 0.493 235 P HA 0.137 nan 4.420 nan 0.000 0.285 235 P C -0.310 176.947 177.300 -0.071 0.000 1.259 235 P CA -0.295 62.788 63.100 -0.028 0.000 0.794 235 P CB 1.873 33.555 31.700 -0.029 0.000 0.940 236 A N 2.918 125.641 122.820 -0.161 0.000 1.975 236 A HA 0.322 4.643 4.320 0.002 0.000 0.215 236 A C 1.653 179.195 177.584 -0.069 0.000 1.170 236 A CA 1.626 53.619 52.037 -0.073 0.000 0.656 236 A CB -1.184 17.775 19.000 -0.067 0.000 0.821 236 A HN 0.684 nan 8.150 nan 0.000 0.449 237 G N 0.001 108.731 108.800 -0.117 0.000 2.278 237 G HA2 -0.252 3.710 3.960 0.002 0.000 0.210 237 G HA3 -0.252 3.710 3.960 0.002 0.000 0.210 237 G C 0.426 175.289 174.900 -0.061 0.000 1.000 237 G CA 0.729 45.786 45.100 -0.071 0.000 0.635 237 G HN 0.736 nan 8.290 nan 0.000 0.495 238 D N 0.577 120.935 120.400 -0.069 0.000 2.325 238 D HA 0.437 5.078 4.640 0.002 0.000 0.225 238 D C 1.793 178.068 176.300 -0.042 0.000 1.096 238 D CA 0.796 54.774 54.000 -0.036 0.000 0.844 238 D CB -0.255 40.536 40.800 -0.015 0.000 0.925 238 D HN 1.644 nan 8.370 nan 0.000 0.513 239 G N -0.225 108.511 108.800 -0.108 0.000 2.254 239 G HA2 -0.274 3.687 3.960 0.002 0.000 0.225 239 G HA3 -0.274 3.687 3.960 0.002 0.000 0.225 239 G C 0.637 175.391 174.900 -0.245 0.000 1.003 239 G CA 0.360 45.409 45.100 -0.084 0.000 0.622 239 G HN 0.766 nan 8.290 nan 0.000 0.507 240 T N -1.233 113.145 114.554 -0.294 0.000 2.852 240 T HA 0.803 5.155 4.350 0.002 0.000 0.281 240 T C 0.190 174.380 174.700 -0.849 0.000 0.993 240 T CA -0.348 61.532 62.100 -0.367 0.000 0.933 240 T CB 1.779 70.608 68.868 -0.066 0.000 1.187 240 T HN 0.449 nan 8.240 nan 0.000 0.559 241 F N -0.727 118.976 119.950 -0.412 0.000 2.764 241 F HA 0.680 5.208 4.527 0.002 0.000 0.347 241 F C 0.026 175.630 175.800 -0.325 0.000 1.151 241 F CA -1.140 56.544 58.000 -0.528 0.000 1.021 241 F CB 2.015 40.475 39.000 -0.901 0.000 1.438 241 F HN 0.537 nan 8.300 nan 0.000 0.516 242 Q N 0.717 120.619 119.800 0.170 0.000 2.386 242 Q HA 0.488 4.829 4.340 0.002 0.000 0.274 242 Q C -1.582 174.647 176.000 0.382 0.000 1.011 242 Q CA -1.127 54.927 55.803 0.418 0.000 0.867 242 Q CB 3.723 32.660 28.738 0.331 0.000 1.409 242 Q HN 0.523 nan 8.270 nan 0.000 0.395 243 K N 1.866 122.500 120.400 0.389 0.000 2.556 243 K HA 0.619 4.940 4.320 0.002 0.000 0.274 243 K C -1.947 174.707 176.600 0.090 0.000 0.966 243 K CA -0.631 55.727 56.287 0.118 0.000 0.865 243 K CB 2.033 34.584 32.500 0.086 0.000 1.444 243 K HN 0.713 nan 8.250 nan 0.000 0.433 244 W N 0.884 122.080 121.300 -0.173 0.000 3.217 244 W HA 0.773 5.434 4.660 0.002 0.000 0.323 244 W C -2.069 174.276 176.519 -0.289 0.000 1.216 244 W CA -1.034 56.079 57.345 -0.388 0.000 1.194 244 W CB 1.275 30.165 29.460 -0.950 0.000 1.397 244 W HN 0.675 nan 8.180 nan 0.000 0.537 245 A N 2.055 125.003 122.820 0.214 0.000 2.343 245 A HA 0.846 5.167 4.320 0.002 0.000 0.308 245 A C -1.014 176.920 177.584 0.584 0.000 1.092 245 A CA -0.433 51.770 52.037 0.276 0.000 0.751 245 A CB 1.129 20.139 19.000 0.017 0.000 1.203 245 A HN 1.182 nan 8.150 nan 0.000 0.452 246 A N 1.263 124.461 122.820 0.630 0.000 2.346 246 A HA 0.925 5.247 4.320 0.002 0.000 0.313 246 A C -0.828 176.808 177.584 0.086 0.000 1.140 246 A CA -0.722 51.541 52.037 0.376 0.000 0.826 246 A CB 1.645 20.677 19.000 0.053 0.000 1.332 246 A HN 1.963 nan 8.150 nan 0.000 0.457 247 V N 0.356 120.027 119.914 -0.406 0.000 3.012 247 V HA 0.536 4.658 4.120 0.002 0.000 0.307 247 V C -1.089 174.673 176.094 -0.553 0.000 1.166 247 V CA -0.476 61.476 62.300 -0.580 0.000 0.974 247 V CB 2.231 33.415 31.823 -1.065 0.000 1.040 247 V HN 0.847 nan 8.190 nan 0.000 0.428 248 V N 5.637 125.311 119.914 -0.400 0.000 2.567 248 V HA 0.623 4.744 4.120 0.002 0.000 0.289 248 V C -0.373 175.465 176.094 -0.426 0.000 1.049 248 V CA -0.104 61.979 62.300 -0.362 0.000 0.969 248 V CB 1.794 33.490 31.823 -0.213 0.000 0.995 248 V HN 0.658 nan 8.190 nan 0.000 0.471 249 V N 6.537 126.190 119.914 -0.435 0.000 2.686 249 V HA 0.383 4.504 4.120 0.002 0.000 0.306 249 V C -2.553 173.418 176.094 -0.206 0.000 1.065 249 V CA -2.011 60.025 62.300 -0.440 0.000 0.894 249 V CB 2.401 33.778 31.823 -0.743 0.000 1.004 249 V HN 0.723 nan 8.190 nan 0.000 0.424 250 P HA 0.108 nan 4.420 nan 0.000 0.263 250 P C -0.053 177.255 177.300 0.012 0.000 1.195 250 P CA 0.326 63.423 63.100 -0.005 0.000 0.762 250 P CB 0.272 31.994 31.700 0.036 0.000 0.799 251 S N 2.673 118.389 115.700 0.027 0.000 2.558 251 S HA 0.258 4.729 4.470 0.002 0.000 0.287 251 S C 1.731 176.379 174.600 0.080 0.000 1.321 251 S CA 0.899 59.131 58.200 0.054 0.000 1.048 251 S CB -0.279 62.948 63.200 0.045 0.000 0.844 251 S HN 0.911 nan 8.310 nan 0.000 0.512 252 G N 1.930 110.800 108.800 0.118 0.000 2.336 252 G HA2 -0.281 3.681 3.960 0.002 0.000 0.233 252 G HA3 -0.281 3.681 3.960 0.002 0.000 0.233 252 G C 0.517 175.506 174.900 0.149 0.000 1.053 252 G CA 0.335 45.510 45.100 0.124 0.000 0.625 252 G HN 0.694 nan 8.290 nan 0.000 0.511 253 E N 0.853 121.142 120.200 0.148 0.000 2.502 253 E HA 0.184 4.535 4.350 0.002 0.000 0.194 253 E C 1.833 178.597 176.600 0.274 0.000 1.062 253 E CA 0.488 57.005 56.400 0.194 0.000 0.867 253 E CB -0.027 29.802 29.700 0.215 0.000 0.888 253 E HN 0.612 nan 8.360 nan 0.000 0.510 254 E N 1.106 121.450 120.200 0.241 0.000 2.164 254 E HA -0.259 4.092 4.350 0.002 0.000 0.206 254 E C 1.482 178.317 176.600 0.392 0.000 1.032 254 E CA 1.373 57.931 56.400 0.263 0.000 0.832 254 E CB -0.110 29.846 29.700 0.427 0.000 0.742 254 E HN 0.150 nan 8.360 nan 0.000 0.460 255 Q N -0.401 119.608 119.800 0.349 0.000 2.482 255 Q HA 0.102 4.443 4.340 0.002 0.000 0.209 255 Q C 1.405 177.542 176.000 0.228 0.000 0.961 255 Q CA 0.346 56.319 55.803 0.283 0.000 0.945 255 Q CB 0.216 29.068 28.738 0.189 0.000 1.012 255 Q HN 0.187 nan 8.270 nan 0.000 0.515 256 R N -1.015 119.633 120.500 0.247 0.000 2.119 256 R HA 0.005 4.346 4.340 0.002 0.000 0.222 256 R C -0.104 176.229 176.300 0.055 0.000 1.088 256 R CA 0.569 56.725 56.100 0.093 0.000 0.984 256 R CB 0.171 30.454 30.300 -0.029 0.000 0.884 256 R HN 0.212 nan 8.270 nan 0.000 0.447 257 Y N 0.754 121.133 120.300 0.131 0.000 2.304 257 Y HA 0.144 4.695 4.550 0.002 0.000 0.327 257 Y C 0.845 176.949 175.900 0.341 0.000 1.209 257 Y CA -0.291 57.925 58.100 0.194 0.000 1.299 257 Y CB 1.278 39.750 38.460 0.020 0.000 1.249 257 Y HN -0.045 nan 8.280 nan 0.000 0.519 258 T N -1.169 113.731 114.554 0.576 0.000 2.903 258 T HA 0.526 4.877 4.350 0.002 0.000 0.299 258 T C -1.328 173.530 174.700 0.263 0.000 1.093 258 T CA -0.900 61.423 62.100 0.372 0.000 1.002 258 T CB 1.332 70.300 68.868 0.167 0.000 1.127 258 T HN 0.760 nan 8.240 nan 0.000 0.488 259 c N 2.510 120.989 118.600 -0.202 0.000 2.345 259 c HA 0.687 5.258 4.570 0.002 0.000 0.323 259 c C -0.916 172.922 174.090 -0.421 0.000 1.276 259 c CA -0.395 55.588 56.329 -0.577 0.000 1.543 259 c CB -0.970 40.992 42.510 -0.914 0.000 2.211 259 c HN 1.046 nan 8.230 nan 0.000 0.493 260 H N 3.637 122.556 119.070 -0.251 0.000 2.661 260 H HA 0.398 4.955 4.556 0.002 0.000 0.290 260 H C -0.152 175.080 175.328 -0.160 0.000 1.082 260 H CA -0.244 55.717 56.048 -0.145 0.000 1.234 260 H CB 0.928 30.641 29.762 -0.082 0.000 1.387 260 H HN 0.463 nan 8.280 nan 0.000 0.476 261 V N 4.579 124.440 119.914 -0.087 0.000 2.408 261 V HA 0.135 4.257 4.120 0.002 0.000 0.267 261 V C 0.119 176.182 176.094 -0.052 0.000 1.047 261 V CA -0.474 61.760 62.300 -0.110 0.000 0.937 261 V CB 0.639 32.376 31.823 -0.143 0.000 0.999 261 V HN 0.758 nan 8.190 nan 0.000 0.472 262 Q N 4.009 123.782 119.800 -0.046 0.000 2.325 262 Q HA 0.598 4.939 4.340 0.002 0.000 0.262 262 Q C -0.880 175.144 176.000 0.040 0.000 0.968 262 Q CA -0.512 55.288 55.803 -0.005 0.000 0.877 262 Q CB 2.189 30.922 28.738 -0.007 0.000 1.253 262 Q HN 0.822 nan 8.270 nan 0.000 0.448 263 H N 0.332 119.355 119.070 -0.078 0.000 2.977 263 H HA 0.159 4.716 4.556 0.002 0.000 0.350 263 H C -0.289 175.026 175.328 -0.023 0.000 1.238 263 H CA -0.687 55.322 56.048 -0.064 0.000 1.124 263 H CB 1.876 31.578 29.762 -0.101 0.000 1.866 263 H HN 0.660 nan 8.280 nan 0.000 0.550 264 E N 0.817 120.615 120.200 -0.670 0.000 2.385 264 E HA 0.049 4.400 4.350 0.002 0.000 0.194 264 E C 1.122 177.511 176.600 -0.351 0.000 1.013 264 E CA 0.681 56.831 56.400 -0.417 0.000 0.866 264 E CB -0.145 29.342 29.700 -0.355 0.000 0.832 264 E HN 0.792 nan 8.360 nan 0.000 0.500 265 G N 0.722 109.230 108.800 -0.487 0.000 2.920 265 G HA2 0.090 4.051 3.960 0.002 0.000 0.208 265 G HA3 0.090 4.051 3.960 0.002 0.000 0.208 265 G C 0.411 175.329 174.900 0.029 0.000 1.159 265 G CA -0.159 44.895 45.100 -0.077 0.000 0.784 265 G HN 0.048 nan 8.290 nan 0.000 0.535 266 L N 0.290 121.518 121.223 0.008 0.000 2.307 266 L HA 0.311 4.652 4.340 0.002 0.000 0.284 266 L C -1.206 175.669 176.870 0.007 0.000 1.023 266 L CA -1.955 52.905 54.840 0.032 0.000 0.810 266 L CB 2.109 44.197 42.059 0.047 0.000 1.231 266 L HN -0.100 nan 8.230 nan 0.000 0.423 267 P HA -0.173 nan 4.420 nan 0.000 0.214 267 P C -0.380 176.924 177.300 0.007 0.000 1.169 267 P CA 1.244 64.350 63.100 0.011 0.000 0.908 267 P CB 0.224 31.934 31.700 0.017 0.000 0.791 268 E N -2.123 118.083 120.200 0.011 0.000 2.412 268 E HA 0.332 4.683 4.350 0.002 0.000 0.279 268 E C -2.886 173.724 176.600 0.015 0.000 0.984 268 E CA -2.268 54.138 56.400 0.011 0.000 0.788 268 E CB 1.097 30.804 29.700 0.013 0.000 1.277 268 E HN -0.204 nan 8.360 nan 0.000 0.455 269 P HA -0.085 nan 4.420 nan 0.000 0.261 269 P C -0.027 177.279 177.300 0.009 0.000 1.165 269 P CA 0.047 63.160 63.100 0.022 0.000 0.759 269 P CB 0.370 32.101 31.700 0.051 0.000 0.772 270 V N 3.718 123.621 119.914 -0.018 0.000 3.295 270 V HA 0.469 4.591 4.120 0.002 0.000 0.308 270 V C 0.757 176.780 176.094 -0.119 0.000 1.068 270 V CA 0.079 62.352 62.300 -0.046 0.000 1.062 270 V CB 1.360 33.159 31.823 -0.040 0.000 1.162 270 V HN 0.684 nan 8.190 nan 0.000 0.456 271 T N 2.912 117.379 114.554 -0.145 0.000 3.105 271 T HA 0.548 4.899 4.350 0.002 0.000 0.321 271 T C -1.257 173.358 174.700 -0.141 0.000 1.135 271 T CA -0.458 61.479 62.100 -0.271 0.000 1.053 271 T CB 1.326 69.998 68.868 -0.327 0.000 1.133 271 T HN 0.235 nan 8.240 nan 0.000 0.463 272 L N 2.099 123.243 121.223 -0.132 0.000 2.286 272 L HA 0.685 5.027 4.340 0.002 0.000 0.265 272 L C 1.057 177.986 176.870 0.098 0.000 1.012 272 L CA -0.694 54.148 54.840 0.002 0.000 0.818 272 L CB 1.995 44.066 42.059 0.020 0.000 1.337 272 L HN 0.755 nan 8.230 nan 0.000 0.438 273 R N -0.287 120.328 120.500 0.193 0.000 2.840 273 R HA 0.139 4.481 4.340 0.002 0.000 0.173 273 R C -1.065 175.503 176.300 0.447 0.000 0.791 273 R CA 0.218 56.484 56.100 0.277 0.000 1.069 273 R CB 1.182 31.591 30.300 0.181 0.000 1.537 273 R HN 0.562 nan 8.270 nan 0.000 0.609 274 W N 0.000 121.383 121.300 0.138 0.000 2.388 274 W HA 0.000 4.661 4.660 0.002 0.000 0.303 274 W CA 0.000 57.425 57.345 0.134 0.000 1.226 274 W CB 0.000 29.561 29.460 0.168 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535