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 2uvj_1_A DATA FIRST_RESID 27 DATA SEQUENCE EVNLRMSWWG GNGRHQVTLK ALEEFHKQHP NINVKAEYTG WDGHLSRLTT DATA SEQUENCE QIAGGTEPDV MQTNWNWLPI FSKDGTGFYN LFSVKEQLDL AQFDPKELQQ DATA SEQUENCE TTVNGKLNGI PISVTARIFY FNDATWAKAG LEYPKTWDEL LAAGKVFKEK DATA SEQUENCE LGDQYYPVVL EHQDTLALIR SYMTQKYNIP TIDEANKKFA YSPEQWVEFF DATA SEQUENCE TMYKTMVDNH VMPSTKYYAS FGKSNMYEMK PWINGEWAGT YMWNSTITKY DATA SEQUENCE SDNLTKPAKL VLGPYPMLPG AKDAGLFFKP AQMLSIGKST KHPQESAMLI DATA SEQUENCE NFLLNSKEGV EALGLERGVP LSATAVTQLR ASGVIKDEDP SVAGLNMALE DATA SEQUENCE LPHKMTTSPY FDDPQIVSLF GDAIQYIDYG QKTVQETAEY FNKQGDRILK DATA SEQUENCE RAMR 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.564 176.600 -0.061 0.000 1.382 27 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 27 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 28 V N 4.474 124.324 119.914 -0.106 0.000 2.444 28 V HA 0.438 4.554 4.120 -0.007 0.000 0.294 28 V C -0.431 175.542 176.094 -0.202 0.000 1.022 28 V CA -0.929 61.207 62.300 -0.272 0.000 0.850 28 V CB 1.725 33.348 31.823 -0.333 0.000 0.992 28 V HN 0.509 nan 8.190 nan 0.000 0.426 29 N N 5.790 124.368 118.700 -0.203 0.000 2.424 29 N HA 0.593 5.329 4.740 -0.007 0.000 0.271 29 N C -0.939 174.544 175.510 -0.045 0.000 0.985 29 N CA -0.305 52.700 53.050 -0.076 0.000 0.921 29 N CB 2.407 40.884 38.487 -0.017 0.000 1.149 29 N HN 0.503 nan 8.380 nan 0.000 0.492 30 L N 1.720 122.938 121.223 -0.009 0.000 2.330 30 L HA 0.556 4.892 4.340 -0.007 0.000 0.271 30 L C 0.533 177.430 176.870 0.046 0.000 1.013 30 L CA -0.821 54.039 54.840 0.033 0.000 0.816 30 L CB 1.847 43.920 42.059 0.025 0.000 1.287 30 L HN 0.228 nan 8.230 nan 0.000 0.435 31 R N 2.509 123.044 120.500 0.058 0.000 2.562 31 R HA 0.626 4.962 4.340 -0.007 0.000 0.298 31 R C -1.032 175.321 176.300 0.088 0.000 0.961 31 R CA -0.617 55.522 56.100 0.065 0.000 0.881 31 R CB 2.553 32.883 30.300 0.050 0.000 1.159 31 R HN 0.560 nan 8.270 nan 0.000 0.450 32 M N 2.047 121.728 119.600 0.136 0.000 2.326 32 M HA 0.312 4.788 4.480 -0.007 0.000 0.306 32 M C -0.955 175.516 176.300 0.285 0.000 1.054 32 M CA -0.437 54.987 55.300 0.207 0.000 0.922 32 M CB 2.033 34.771 32.600 0.230 0.000 1.632 32 M HN 0.705 nan 8.290 nan 0.000 0.436 33 S N 3.537 119.414 115.700 0.295 0.000 2.578 33 S HA 0.902 5.368 4.470 -0.007 0.000 0.301 33 S C -1.239 173.688 174.600 0.544 0.000 1.091 33 S CA -0.609 57.779 58.200 0.313 0.000 1.032 33 S CB 1.240 64.598 63.200 0.264 0.000 1.064 33 S HN 0.876 nan 8.310 nan 0.000 0.508 34 W N -0.158 121.322 121.300 0.300 0.000 3.005 34 W HA 0.782 5.439 4.660 -0.006 0.000 0.343 34 W C -2.230 174.374 176.519 0.142 0.000 1.243 34 W CA -1.395 56.033 57.345 0.137 0.000 1.186 34 W CB 0.001 29.419 29.460 -0.070 0.000 1.453 34 W HN 0.913 nan 8.180 nan 0.000 0.575 35 W N 1.650 122.989 121.300 0.064 0.000 2.820 35 W HA 0.943 5.599 4.660 -0.007 0.000 0.350 35 W C -0.251 176.475 176.519 0.344 0.000 1.116 35 W CA -0.894 56.470 57.345 0.032 0.000 1.146 35 W CB 1.549 30.908 29.460 -0.169 0.000 1.433 35 W HN 1.273 nan 8.180 nan 0.000 0.561 36 G N -0.069 109.005 108.800 0.458 0.000 2.324 36 G HA2 0.439 4.395 3.960 -0.007 0.000 0.293 36 G HA3 0.439 4.395 3.960 -0.007 0.000 0.293 36 G C -0.518 174.350 174.900 -0.053 0.000 1.297 36 G CA -0.381 44.815 45.100 0.159 0.000 0.853 36 G HN 1.157 nan 8.290 nan 0.000 0.535 37 G N -1.166 107.527 108.800 -0.178 0.000 2.621 37 G HA2 0.366 4.322 3.960 -0.007 0.000 0.271 37 G HA3 0.366 4.322 3.960 -0.007 0.000 0.271 37 G C 1.008 175.627 174.900 -0.468 0.000 1.236 37 G CA 0.434 45.378 45.100 -0.260 0.000 0.958 37 G HN 0.798 nan 8.290 nan 0.000 0.512 38 N N -0.393 118.178 118.700 -0.215 0.000 2.244 38 N HA -0.103 4.633 4.740 -0.007 0.000 0.183 38 N C 2.286 177.776 175.510 -0.034 0.000 1.016 38 N CA 1.096 54.102 53.050 -0.073 0.000 0.866 38 N CB -0.244 38.302 38.487 0.099 0.000 0.980 38 N HN 0.516 nan 8.380 nan 0.000 0.430 39 G N 1.481 110.243 108.800 -0.062 0.000 2.446 39 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.217 39 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.217 39 G C 1.627 176.486 174.900 -0.068 0.000 1.168 39 G CA 0.571 45.641 45.100 -0.050 0.000 0.771 39 G HN 0.334 nan 8.290 nan 0.000 0.551 40 R N -0.577 119.853 120.500 -0.118 0.000 2.081 40 R HA -0.122 4.214 4.340 -0.007 0.000 0.235 40 R C 2.444 178.748 176.300 0.006 0.000 1.131 40 R CA 1.414 57.447 56.100 -0.112 0.000 0.960 40 R CB -0.395 29.822 30.300 -0.139 0.000 0.856 40 R HN 0.391 nan 8.270 nan 0.000 0.436 41 H N 0.677 119.808 119.070 0.101 0.000 2.353 41 H HA -0.151 4.401 4.556 -0.006 0.000 0.298 41 H C 2.088 177.392 175.328 -0.040 0.000 1.103 41 H CA 1.844 57.949 56.048 0.095 0.000 1.293 41 H CB -0.385 29.374 29.762 -0.006 0.000 1.372 41 H HN 0.416 nan 8.280 nan 0.000 0.501 42 Q N 0.021 119.878 119.800 0.096 0.000 2.020 42 Q HA -0.107 4.229 4.340 -0.007 0.000 0.202 42 Q C 2.623 178.614 176.000 -0.014 0.000 0.982 42 Q CA 1.995 57.822 55.803 0.039 0.000 0.838 42 Q CB -0.149 28.610 28.738 0.035 0.000 0.899 42 Q HN 0.470 nan 8.270 nan 0.000 0.423 43 V N -1.956 117.926 119.914 -0.054 0.000 2.427 43 V HA -0.187 3.929 4.120 -0.007 0.000 0.248 43 V C 1.919 177.925 176.094 -0.148 0.000 1.051 43 V CA 2.079 64.325 62.300 -0.090 0.000 1.048 43 V CB -1.135 30.623 31.823 -0.108 0.000 0.666 43 V HN 0.243 nan 8.190 nan 0.000 0.456 44 T N 1.136 115.537 114.554 -0.256 0.000 2.777 44 T HA 0.031 4.377 4.350 -0.007 0.000 0.266 44 T C 1.931 176.457 174.700 -0.290 0.000 1.040 44 T CA 1.984 63.803 62.100 -0.470 0.000 1.141 44 T CB -0.392 67.801 68.868 -1.125 0.000 0.868 44 T HN 0.425 nan 8.240 nan 0.000 0.444 45 L N 1.176 122.326 121.223 -0.122 0.000 2.083 45 L HA -0.098 4.238 4.340 -0.007 0.000 0.209 45 L C 2.719 179.606 176.870 0.029 0.000 1.083 45 L CA 1.366 56.215 54.840 0.015 0.000 0.752 45 L CB -0.475 41.613 42.059 0.049 0.000 0.899 45 L HN 0.352 nan 8.230 nan 0.000 0.433 46 K N 0.615 121.022 120.400 0.011 0.000 2.148 46 K HA -0.108 4.208 4.320 -0.007 0.000 0.204 46 K C 2.060 178.705 176.600 0.076 0.000 1.050 46 K CA 1.255 57.566 56.287 0.041 0.000 0.942 46 K CB -0.214 32.301 32.500 0.025 0.000 0.724 46 K HN 0.164 nan 8.250 nan 0.000 0.446 47 A N 2.076 124.930 122.820 0.057 0.000 1.898 47 A HA -0.040 4.276 4.320 -0.007 0.000 0.216 47 A C 2.219 179.952 177.584 0.249 0.000 1.181 47 A CA 1.191 53.334 52.037 0.177 0.000 0.620 47 A CB -0.635 18.412 19.000 0.078 0.000 0.819 47 A HN 0.318 nan 8.150 nan 0.000 0.442 48 L N -0.027 121.264 121.223 0.113 0.000 2.083 48 L HA -0.240 4.096 4.340 -0.007 0.000 0.209 48 L C 2.661 179.636 176.870 0.176 0.000 1.083 48 L CA 1.811 56.728 54.840 0.127 0.000 0.752 48 L CB -0.794 41.317 42.059 0.087 0.000 0.899 48 L HN 0.652 nan 8.230 nan 0.000 0.433 49 E N 0.365 120.653 120.200 0.146 0.000 2.106 49 E HA -0.215 4.131 4.350 -0.007 0.000 0.192 49 E C 1.742 178.424 176.600 0.137 0.000 0.984 49 E CA 1.061 57.550 56.400 0.148 0.000 0.806 49 E CB -0.287 29.482 29.700 0.114 0.000 0.750 49 E HN 0.567 nan 8.360 nan 0.000 0.458 50 E N 0.741 121.029 120.200 0.147 0.000 2.077 50 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 50 E C 1.878 178.459 176.600 -0.032 0.000 0.989 50 E CA 1.161 57.644 56.400 0.139 0.000 0.800 50 E CB -0.348 29.551 29.700 0.332 0.000 0.746 50 E HN 0.232 nan 8.360 nan 0.000 0.452 51 F N 1.750 121.469 119.950 -0.384 0.000 2.095 51 F HA -0.266 4.257 4.527 -0.007 0.000 0.298 51 F C 2.392 178.060 175.800 -0.220 0.000 1.104 51 F CA 1.993 59.526 58.000 -0.779 0.000 1.232 51 F CB -0.278 38.238 39.000 -0.807 0.000 0.987 51 F HN 0.101 nan 8.300 nan 0.000 0.475 52 H N 0.432 119.411 119.070 -0.151 0.000 2.389 52 H HA -0.165 4.387 4.556 -0.006 0.000 0.299 52 H C 2.356 177.579 175.328 -0.176 0.000 1.081 52 H CA 1.640 57.591 56.048 -0.162 0.000 1.345 52 H CB -0.147 29.608 29.762 -0.012 0.000 1.393 52 H HN 0.369 nan 8.280 nan 0.000 0.520 53 K N 0.675 120.937 120.400 -0.230 0.000 2.063 53 K HA -0.159 4.157 4.320 -0.007 0.000 0.208 53 K C 2.166 178.579 176.600 -0.313 0.000 1.048 53 K CA 1.665 57.802 56.287 -0.251 0.000 0.928 53 K CB 0.053 32.494 32.500 -0.099 0.000 0.713 53 K HN 0.410 nan 8.250 nan 0.000 0.442 54 Q N -0.958 118.627 119.800 -0.357 0.000 2.378 54 Q HA -0.049 4.287 4.340 -0.007 0.000 0.205 54 Q C -0.132 175.366 176.000 -0.837 0.000 0.954 54 Q CA 0.659 56.158 55.803 -0.507 0.000 0.901 54 Q CB 0.354 28.820 28.738 -0.453 0.000 0.981 54 Q HN 0.451 nan 8.270 nan 0.000 0.483 55 H N -1.243 117.500 119.070 -0.544 0.000 2.538 55 H HA 0.163 4.715 4.556 -0.007 0.000 0.239 55 H C -2.144 172.930 175.328 -0.423 0.000 1.401 55 H CA -1.683 54.069 56.048 -0.493 0.000 1.499 55 H CB 1.373 30.716 29.762 -0.698 0.000 1.624 55 H HN 0.036 nan 8.280 nan 0.000 0.524 56 P HA -0.174 nan 4.420 nan 0.000 0.221 56 P C 1.487 178.731 177.300 -0.093 0.000 1.145 56 P CA 1.112 64.003 63.100 -0.350 0.000 0.795 56 P CB 0.299 31.855 31.700 -0.241 0.000 0.775 57 N N -0.313 118.355 118.700 -0.053 0.000 2.467 57 N HA -0.040 4.696 4.740 -0.007 0.000 0.184 57 N C 0.165 175.687 175.510 0.020 0.000 1.106 57 N CA 0.414 53.462 53.050 -0.004 0.000 0.892 57 N CB -0.165 38.312 38.487 -0.017 0.000 0.969 57 N HN 0.197 nan 8.380 nan 0.000 0.454 58 I N 1.195 121.795 120.570 0.050 0.000 2.382 58 I HA 0.252 4.418 4.170 -0.007 0.000 0.286 58 I C -0.886 175.346 176.117 0.191 0.000 1.002 58 I CA -0.815 60.528 61.300 0.071 0.000 1.135 58 I CB 1.238 39.258 38.000 0.033 0.000 1.288 58 I HN -0.137 nan 8.210 nan 0.000 0.448 59 N N 4.962 123.705 118.700 0.072 0.000 2.399 59 N HA 0.583 5.319 4.740 -0.007 0.000 0.295 59 N C -1.139 174.385 175.510 0.023 0.000 1.048 59 N CA -0.610 52.423 53.050 -0.028 0.000 0.886 59 N CB 2.481 40.912 38.487 -0.092 0.000 1.185 59 N HN 0.213 nan 8.380 nan 0.000 0.487 60 V N 1.824 121.755 119.914 0.028 0.000 2.409 60 V HA 0.337 4.453 4.120 -0.007 0.000 0.291 60 V C -0.240 175.885 176.094 0.052 0.000 1.020 60 V CA -0.805 61.531 62.300 0.059 0.000 0.848 60 V CB 1.265 33.139 31.823 0.085 0.000 0.990 60 V HN 0.553 nan 8.190 nan 0.000 0.430 61 K N 3.597 124.029 120.400 0.053 0.000 2.276 61 K HA 0.674 4.990 4.320 -0.007 0.000 0.285 61 K C 0.133 176.797 176.600 0.107 0.000 1.062 61 K CA 0.149 56.471 56.287 0.058 0.000 0.918 61 K CB 1.368 33.885 32.500 0.028 0.000 1.055 61 K HN 0.876 nan 8.250 nan 0.000 0.477 62 A N 3.786 126.697 122.820 0.151 0.000 2.301 62 A HA 0.303 4.619 4.320 -0.007 0.000 0.298 62 A C -0.746 176.859 177.584 0.035 0.000 1.185 62 A CA -0.545 51.628 52.037 0.227 0.000 0.830 62 A CB 0.260 19.516 19.000 0.427 0.000 1.112 62 A HN 0.765 nan 8.150 nan 0.000 0.508 63 E N 1.914 122.066 120.200 -0.081 0.000 2.207 63 E HA 0.434 4.780 4.350 -0.007 0.000 0.250 63 E C -1.727 174.646 176.600 -0.377 0.000 0.890 63 E CA -0.258 56.009 56.400 -0.221 0.000 0.749 63 E CB 1.113 30.751 29.700 -0.103 0.000 1.193 63 E HN 0.687 nan 8.360 nan 0.000 0.423 64 Y N -0.163 119.740 120.300 -0.662 0.000 2.477 64 Y HA 0.767 5.314 4.550 -0.006 0.000 0.347 64 Y C -0.172 175.472 175.900 -0.426 0.000 0.981 64 Y CA -0.961 56.610 58.100 -0.882 0.000 1.033 64 Y CB 1.662 38.996 38.460 -1.877 0.000 1.245 64 Y HN 0.297 nan 8.280 nan 0.000 0.455 65 T N -0.593 113.971 114.554 0.016 0.000 2.696 65 T HA 0.771 5.117 4.350 -0.007 0.000 0.291 65 T C 0.217 175.188 174.700 0.452 0.000 1.095 65 T CA -0.516 61.698 62.100 0.190 0.000 1.026 65 T CB 1.072 70.059 68.868 0.199 0.000 1.390 65 T HN 1.228 nan 8.240 nan 0.000 0.513 66 G N -0.782 108.265 108.800 0.411 0.000 2.651 66 G HA2 0.283 4.239 3.960 -0.007 0.000 0.260 66 G HA3 0.283 4.239 3.960 -0.007 0.000 0.260 66 G C 0.650 175.830 174.900 0.466 0.000 1.216 66 G CA -0.513 44.857 45.100 0.449 0.000 0.913 66 G HN 0.831 nan 8.290 nan 0.000 0.535 67 W N 0.046 121.524 121.300 0.297 0.000 2.338 67 W HA -0.108 4.549 4.660 -0.005 0.000 0.304 67 W C 0.422 177.019 176.519 0.131 0.000 1.212 67 W CA 1.145 58.560 57.345 0.116 0.000 1.264 67 W CB -0.027 29.483 29.460 0.083 0.000 1.142 67 W HN 0.505 nan 8.180 nan 0.000 0.512 68 D N -0.338 120.123 120.400 0.101 0.000 2.472 68 D HA 0.226 4.862 4.640 -0.007 0.000 0.248 68 D C 1.180 177.417 176.300 -0.105 0.000 1.174 68 D CA 2.156 56.130 54.000 -0.043 0.000 0.883 68 D CB 0.165 41.019 40.800 0.088 0.000 1.149 68 D HN 0.338 nan 8.370 nan 0.000 0.488 69 G N 3.189 111.862 108.800 -0.212 0.000 2.168 69 G HA2 -0.424 3.532 3.960 -0.007 0.000 0.263 69 G HA3 -0.424 3.532 3.960 -0.007 0.000 0.263 69 G C 0.898 175.675 174.900 -0.206 0.000 0.977 69 G CA 0.967 45.959 45.100 -0.180 0.000 0.659 69 G HN 0.769 nan 8.290 nan 0.000 0.533 70 H N -0.386 118.466 119.070 -0.362 0.000 2.326 70 H HA 0.176 4.729 4.556 -0.006 0.000 0.301 70 H C 2.563 177.714 175.328 -0.295 0.000 1.081 70 H CA 2.058 57.962 56.048 -0.240 0.000 1.334 70 H CB -0.063 29.628 29.762 -0.119 0.000 1.385 70 H HN 0.425 nan 8.280 nan 0.000 0.504 71 L N -0.176 120.801 121.223 -0.411 0.000 2.046 71 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 71 L C 2.550 179.182 176.870 -0.396 0.000 1.077 71 L CA 2.138 56.633 54.840 -0.574 0.000 0.747 71 L CB -1.346 40.340 42.059 -0.622 0.000 0.896 71 L HN 0.352 nan 8.230 nan 0.000 0.432 72 S N -0.560 114.959 115.700 -0.302 0.000 2.365 72 S HA -0.265 4.201 4.470 -0.007 0.000 0.225 72 S C 2.221 176.703 174.600 -0.196 0.000 1.039 72 S CA 1.712 59.788 58.200 -0.206 0.000 1.033 72 S CB -0.277 62.825 63.200 -0.163 0.000 0.887 72 S HN 0.580 nan 8.310 nan 0.000 0.447 73 R N -0.080 120.280 120.500 -0.233 0.000 2.081 73 R HA -0.022 4.314 4.340 -0.007 0.000 0.235 73 R C 2.400 178.554 176.300 -0.243 0.000 1.131 73 R CA 1.513 57.479 56.100 -0.223 0.000 0.960 73 R CB -0.629 29.525 30.300 -0.243 0.000 0.856 73 R HN 0.421 nan 8.270 nan 0.000 0.436 74 L N 0.842 121.872 121.223 -0.321 0.000 2.083 74 L HA -0.140 4.196 4.340 -0.007 0.000 0.209 74 L C 1.855 178.563 176.870 -0.269 0.000 1.083 74 L CA 1.926 56.587 54.840 -0.297 0.000 0.752 74 L CB -0.606 41.259 42.059 -0.325 0.000 0.899 74 L HN 0.090 nan 8.230 nan 0.000 0.433 75 T N -1.123 113.332 114.554 -0.165 0.000 2.720 75 T HA -0.182 4.164 4.350 -0.007 0.000 0.268 75 T C 1.743 176.405 174.700 -0.063 0.000 1.037 75 T CA 1.960 64.061 62.100 0.001 0.000 1.144 75 T CB -0.539 68.355 68.868 0.045 0.000 0.864 75 T HN 0.436 nan 8.240 nan 0.000 0.444 76 T N 2.251 116.747 114.554 -0.097 0.000 2.720 76 T HA -0.138 4.208 4.350 -0.007 0.000 0.268 76 T C 2.180 176.819 174.700 -0.101 0.000 1.037 76 T CA 1.256 63.302 62.100 -0.089 0.000 1.144 76 T CB -0.304 68.508 68.868 -0.093 0.000 0.864 76 T HN 0.495 nan 8.240 nan 0.000 0.444 77 Q N 0.115 119.836 119.800 -0.131 0.000 2.050 77 Q HA -0.011 4.325 4.340 -0.007 0.000 0.202 77 Q C 2.393 178.309 176.000 -0.140 0.000 0.980 77 Q CA 1.284 57.011 55.803 -0.127 0.000 0.840 77 Q CB -0.326 28.331 28.738 -0.134 0.000 0.898 77 Q HN 0.503 nan 8.270 nan 0.000 0.424 78 I N 0.605 121.052 120.570 -0.206 0.000 2.226 78 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 78 I C 2.404 178.440 176.117 -0.135 0.000 1.100 78 I CA 0.864 62.020 61.300 -0.240 0.000 1.374 78 I CB -0.390 37.316 38.000 -0.489 0.000 1.057 78 I HN 0.176 nan 8.210 nan 0.000 0.413 79 A N 0.577 123.344 122.820 -0.088 0.000 1.978 79 A HA -0.161 4.155 4.320 -0.007 0.000 0.220 79 A C 2.242 179.793 177.584 -0.055 0.000 1.170 79 A CA 2.032 54.039 52.037 -0.050 0.000 0.636 79 A CB -1.144 17.836 19.000 -0.033 0.000 0.810 79 A HN 0.497 nan 8.150 nan 0.000 0.448 80 G N -2.401 106.361 108.800 -0.064 0.000 3.088 80 G HA2 0.391 4.347 3.960 -0.007 0.000 0.217 80 G HA3 0.391 4.347 3.960 -0.007 0.000 0.217 80 G C 1.055 175.922 174.900 -0.056 0.000 1.159 80 G CA 0.473 45.540 45.100 -0.055 0.000 0.760 80 G HN 1.606 nan 8.290 nan 0.000 0.550 81 G N 0.487 109.246 108.800 -0.069 0.000 2.198 81 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.257 81 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.257 81 G C 0.743 175.609 174.900 -0.056 0.000 1.042 81 G CA 1.177 46.238 45.100 -0.064 0.000 0.791 81 G HN 1.326 nan 8.290 nan 0.000 0.502 82 T N -1.951 112.565 114.554 -0.064 0.000 3.296 82 T HA 0.496 4.842 4.350 -0.007 0.000 0.285 82 T C 0.605 175.273 174.700 -0.053 0.000 1.014 82 T CA 0.432 62.502 62.100 -0.051 0.000 0.920 82 T CB 0.522 69.362 68.868 -0.048 0.000 1.143 82 T HN 0.742 nan 8.240 nan 0.000 0.522 83 E N 1.558 121.720 120.200 -0.063 0.000 2.392 83 E HA 0.301 4.647 4.350 -0.007 0.000 0.259 83 E C -2.651 173.948 176.600 -0.003 0.000 1.108 83 E CA -1.812 54.557 56.400 -0.052 0.000 0.916 83 E CB 0.136 29.786 29.700 -0.083 0.000 0.989 83 E HN 0.126 nan 8.360 nan 0.000 0.432 84 P HA 0.016 nan 4.420 nan 0.000 0.271 84 P C 0.251 177.589 177.300 0.064 0.000 1.244 84 P CA -0.210 62.921 63.100 0.052 0.000 0.793 84 P CB 0.442 32.192 31.700 0.083 0.000 0.984 85 D N -0.837 119.599 120.400 0.060 0.000 2.149 85 D HA -0.025 4.611 4.640 -0.007 0.000 0.201 85 D C 0.280 176.608 176.300 0.046 0.000 0.972 85 D CA 1.467 55.496 54.000 0.048 0.000 0.835 85 D CB 0.167 40.999 40.800 0.054 0.000 0.966 85 D HN 0.058 nan 8.370 nan 0.000 0.476 86 V N 1.408 121.357 119.914 0.057 0.000 2.487 86 V HA 0.361 4.477 4.120 -0.007 0.000 0.298 86 V C -0.265 175.896 176.094 0.111 0.000 1.028 86 V CA -0.447 61.883 62.300 0.051 0.000 0.860 86 V CB 2.007 33.830 31.823 -0.000 0.000 0.991 86 V HN -0.048 nan 8.190 nan 0.000 0.427 87 M N 3.611 123.281 119.600 0.116 0.000 2.395 87 M HA 0.469 4.945 4.480 -0.007 0.000 0.307 87 M C -0.518 175.879 176.300 0.161 0.000 1.091 87 M CA -0.368 55.054 55.300 0.203 0.000 0.919 87 M CB 2.298 35.056 32.600 0.262 0.000 1.662 87 M HN 0.629 nan 8.290 nan 0.000 0.440 88 Q N 2.364 122.303 119.800 0.231 0.000 2.297 88 Q HA 0.306 4.642 4.340 -0.007 0.000 0.267 88 Q C -0.819 175.386 176.000 0.340 0.000 1.006 88 Q CA 0.210 56.074 55.803 0.102 0.000 0.896 88 Q CB 0.805 29.489 28.738 -0.089 0.000 1.186 88 Q HN 0.772 nan 8.270 nan 0.000 0.392 89 T N 0.888 115.526 114.554 0.141 0.000 2.916 89 T HA 0.483 4.829 4.350 -0.007 0.000 0.292 89 T C -0.557 174.009 174.700 -0.223 0.000 1.055 89 T CA -1.031 61.130 62.100 0.102 0.000 1.009 89 T CB 1.485 70.356 68.868 0.005 0.000 1.118 89 T HN 0.479 nan 8.240 nan 0.000 0.497 90 N N -0.350 117.761 118.700 -0.981 0.000 2.456 90 N HA 0.345 5.081 4.740 -0.007 0.000 0.296 90 N C 0.025 175.289 175.510 -0.410 0.000 1.102 90 N CA -1.182 51.350 53.050 -0.862 0.000 0.924 90 N CB 1.371 38.948 38.487 -1.518 0.000 1.186 90 N HN 0.945 nan 8.380 nan 0.000 0.492 91 W N 3.634 124.722 121.300 -0.352 0.000 2.392 91 W HA -0.104 4.553 4.660 -0.006 0.000 0.279 91 W C 1.409 177.887 176.519 -0.070 0.000 1.225 91 W CA 1.207 58.446 57.345 -0.176 0.000 1.233 91 W CB -0.008 29.349 29.460 -0.172 0.000 1.122 91 W HN 0.664 nan 8.180 nan 0.000 0.561 92 N N -0.572 118.045 118.700 -0.137 0.000 2.515 92 N HA -0.167 4.569 4.740 -0.007 0.000 0.185 92 N C 0.942 176.462 175.510 0.017 0.000 1.109 92 N CA 0.904 53.802 53.050 -0.253 0.000 0.903 92 N CB -1.290 37.236 38.487 0.066 0.000 0.969 92 N HN 0.239 nan 8.380 nan 0.000 0.450 93 W N 1.256 122.518 121.300 -0.064 0.000 2.770 93 W HA 0.342 4.999 4.660 -0.005 0.000 0.256 93 W C 1.962 178.492 176.519 0.018 0.000 1.291 93 W CA -0.558 56.781 57.345 -0.010 0.000 1.396 93 W CB -0.714 28.924 29.460 0.298 0.000 1.114 93 W HN 0.030 nan 8.180 nan 0.000 0.637 94 L N 0.885 122.209 121.223 0.168 0.000 2.013 94 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 94 L C -0.066 176.821 176.870 0.027 0.000 1.073 94 L CA 1.621 56.544 54.840 0.139 0.000 0.753 94 L CB -2.213 39.846 42.059 -0.000 0.000 0.890 94 L HN -0.132 nan 8.230 nan 0.000 0.432 95 P HA -0.106 nan 4.420 nan 0.000 0.221 95 P C 1.781 179.022 177.300 -0.099 0.000 1.150 95 P CA 1.299 64.320 63.100 -0.132 0.000 0.800 95 P CB 0.039 31.515 31.700 -0.373 0.000 0.787 96 I N -2.365 118.082 120.570 -0.204 0.000 2.252 96 I HA -0.181 3.985 4.170 -0.007 0.000 0.245 96 I C 1.499 177.349 176.117 -0.445 0.000 1.102 96 I CA 1.592 62.632 61.300 -0.433 0.000 1.385 96 I CB -0.405 37.120 38.000 -0.792 0.000 1.064 96 I HN -0.135 nan 8.210 nan 0.000 0.414 97 F N -1.233 118.727 119.950 0.017 0.000 2.724 97 F HA 0.236 4.758 4.527 -0.007 0.000 0.306 97 F C 1.378 177.103 175.800 -0.125 0.000 1.100 97 F CA -0.092 57.852 58.000 -0.093 0.000 1.255 97 F CB 0.327 39.221 39.000 -0.175 0.000 1.072 97 F HN -0.226 nan 8.300 nan 0.000 0.589 98 S N -0.262 115.518 115.700 0.132 0.000 2.569 98 S HA 0.176 4.642 4.470 -0.007 0.000 0.215 98 S C 1.187 175.832 174.600 0.075 0.000 1.096 98 S CA -0.354 57.905 58.200 0.099 0.000 1.183 98 S CB -0.086 63.240 63.200 0.209 0.000 1.324 98 S HN 0.163 nan 8.310 nan 0.000 0.421 99 K N 1.432 121.860 120.400 0.045 0.000 2.103 99 K HA -0.136 4.180 4.320 -0.007 0.000 0.207 99 K C 1.118 177.744 176.600 0.043 0.000 1.048 99 K CA 2.156 58.468 56.287 0.043 0.000 0.930 99 K CB 0.092 32.615 32.500 0.039 0.000 0.716 99 K HN 0.553 nan 8.250 nan 0.000 0.444 100 D N -1.971 118.451 120.400 0.036 0.000 2.368 100 D HA 0.084 4.720 4.640 -0.007 0.000 0.218 100 D C 0.892 177.217 176.300 0.042 0.000 1.112 100 D CA 0.581 54.602 54.000 0.034 0.000 0.834 100 D CB 0.395 41.207 40.800 0.021 0.000 0.953 100 D HN 0.309 nan 8.370 nan 0.000 0.505 101 G N 0.501 109.336 108.800 0.058 0.000 2.184 101 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.264 101 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.264 101 G C 1.049 175.990 174.900 0.068 0.000 0.975 101 G CA 0.933 46.079 45.100 0.077 0.000 0.642 101 G HN 0.671 nan 8.290 nan 0.000 0.536 102 T N -2.257 112.318 114.554 0.035 0.000 3.086 102 T HA 0.450 4.796 4.350 -0.007 0.000 0.250 102 T C 2.122 176.809 174.700 -0.020 0.000 1.074 102 T CA 1.120 63.224 62.100 0.008 0.000 0.988 102 T CB 0.642 69.505 68.868 -0.008 0.000 0.988 102 T HN 1.030 nan 8.240 nan 0.000 0.530 103 G N 0.339 109.113 108.800 -0.045 0.000 2.534 103 G HA2 0.274 4.230 3.960 -0.007 0.000 0.217 103 G HA3 0.274 4.230 3.960 -0.007 0.000 0.217 103 G C -0.000 174.611 174.900 -0.482 0.000 1.128 103 G CA 0.110 45.070 45.100 -0.234 0.000 0.784 103 G HN 0.507 nan 8.290 nan 0.000 0.542 104 F N -2.746 117.248 119.950 0.074 0.000 2.611 104 F HA 0.505 5.028 4.527 -0.006 0.000 0.324 104 F C -0.287 175.570 175.800 0.095 0.000 1.061 104 F CA -2.022 56.031 58.000 0.088 0.000 0.954 104 F CB 1.101 40.157 39.000 0.094 0.000 1.301 104 F HN -0.039 nan 8.300 nan 0.000 0.482 105 Y N 1.815 122.243 120.300 0.213 0.000 2.597 105 Y HA 0.003 4.549 4.550 -0.007 0.000 0.336 105 Y C 0.639 176.591 175.900 0.086 0.000 1.216 105 Y CA 0.067 58.234 58.100 0.110 0.000 1.463 105 Y CB 0.294 38.805 38.460 0.084 0.000 1.303 105 Y HN 0.586 nan 8.280 nan 0.000 0.576 106 N N 6.146 124.698 118.700 -0.248 0.000 2.405 106 N HA 0.048 4.784 4.740 -0.007 0.000 0.260 106 N C 0.508 176.012 175.510 -0.010 0.000 1.152 106 N CA -0.307 52.671 53.050 -0.119 0.000 0.948 106 N CB 0.415 38.820 38.487 -0.136 0.000 1.111 106 N HN 0.836 nan 8.380 nan 0.000 0.485 107 L N 3.485 124.690 121.223 -0.031 0.000 2.362 107 L HA -0.093 4.243 4.340 -0.007 0.000 0.219 107 L C 1.346 178.214 176.870 -0.002 0.000 1.134 107 L CA 0.668 55.501 54.840 -0.012 0.000 0.807 107 L CB -0.322 41.654 42.059 -0.138 0.000 0.927 107 L HN 0.682 nan 8.230 nan 0.000 0.447 108 F N -0.290 119.692 119.950 0.053 0.000 2.333 108 F HA -0.179 4.344 4.527 -0.007 0.000 0.300 108 F C 2.452 178.286 175.800 0.057 0.000 1.083 108 F CA 0.602 58.629 58.000 0.045 0.000 1.395 108 F CB -0.113 38.902 39.000 0.025 0.000 1.056 108 F HN 0.029 nan 8.300 nan 0.000 0.529 109 S N -0.449 115.385 115.700 0.223 0.000 2.527 109 S HA -0.029 4.437 4.470 -0.007 0.000 0.222 109 S C 1.353 176.096 174.600 0.237 0.000 0.985 109 S CA 0.827 59.141 58.200 0.189 0.000 0.921 109 S CB 0.024 63.281 63.200 0.095 0.000 0.772 109 S HN 0.269 nan 8.310 nan 0.000 0.529 110 V N 0.076 120.132 119.914 0.237 0.000 3.006 110 V HA 0.327 4.443 4.120 -0.007 0.000 0.357 110 V C 1.186 177.364 176.094 0.140 0.000 1.377 110 V CA -0.504 61.905 62.300 0.182 0.000 1.198 110 V CB -0.391 31.529 31.823 0.162 0.000 1.216 110 V HN 0.387 nan 8.190 nan 0.000 0.520 111 K N 0.431 120.925 120.400 0.156 0.000 2.362 111 K HA -0.141 4.175 4.320 -0.007 0.000 0.200 111 K C 1.614 178.285 176.600 0.118 0.000 1.046 111 K CA 1.769 58.145 56.287 0.149 0.000 0.952 111 K CB 0.021 32.635 32.500 0.189 0.000 0.753 111 K HN 0.491 nan 8.250 nan 0.000 0.466 112 E N 1.509 121.773 120.200 0.106 0.000 2.110 112 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 112 E C 1.513 178.166 176.600 0.088 0.000 0.988 112 E CA 1.571 58.024 56.400 0.089 0.000 0.804 112 E CB 0.101 29.850 29.700 0.081 0.000 0.745 112 E HN 0.450 nan 8.360 nan 0.000 0.458 113 Q N -0.973 118.881 119.800 0.091 0.000 2.391 113 Q HA 0.268 4.604 4.340 -0.007 0.000 0.211 113 Q C -0.617 175.441 176.000 0.097 0.000 0.908 113 Q CA 0.128 55.984 55.803 0.089 0.000 0.920 113 Q CB 0.675 29.459 28.738 0.076 0.000 1.056 113 Q HN 0.162 nan 8.270 nan 0.000 0.523 114 L N 1.092 122.375 121.223 0.099 0.000 2.343 114 L HA 0.383 4.719 4.340 -0.007 0.000 0.278 114 L C -1.394 175.555 176.870 0.132 0.000 0.996 114 L CA -0.712 54.192 54.840 0.106 0.000 0.831 114 L CB 1.681 43.785 42.059 0.074 0.000 1.232 114 L HN -0.141 nan 8.230 nan 0.000 0.413 115 D N 4.702 125.193 120.400 0.152 0.000 2.470 115 D HA 0.117 4.753 4.640 -0.007 0.000 0.226 115 D C 1.087 177.528 176.300 0.235 0.000 1.196 115 D CA 0.179 54.268 54.000 0.148 0.000 0.979 115 D CB 0.365 41.222 40.800 0.094 0.000 1.059 115 D HN 0.639 nan 8.370 nan 0.000 0.515 116 L N 2.361 123.722 121.223 0.229 0.000 2.291 116 L HA -0.039 4.297 4.340 -0.007 0.000 0.214 116 L C 2.340 179.394 176.870 0.307 0.000 1.120 116 L CA 0.665 55.692 54.840 0.311 0.000 0.799 116 L CB -0.263 41.935 42.059 0.231 0.000 0.925 116 L HN 0.355 nan 8.230 nan 0.000 0.446 117 A N -0.528 122.393 122.820 0.168 0.000 2.125 117 A HA -0.166 4.150 4.320 -0.007 0.000 0.219 117 A C 2.145 179.732 177.584 0.005 0.000 1.156 117 A CA 0.988 53.080 52.037 0.091 0.000 0.671 117 A CB -0.229 18.804 19.000 0.056 0.000 0.794 117 A HN 0.385 nan 8.150 nan 0.000 0.459 118 Q N -1.105 118.635 119.800 -0.100 0.000 2.436 118 Q HA 0.039 4.375 4.340 -0.007 0.000 0.209 118 Q C -0.617 175.035 176.000 -0.582 0.000 0.965 118 Q CA 0.573 56.127 55.803 -0.416 0.000 0.910 118 Q CB -0.142 28.185 28.738 -0.684 0.000 0.980 118 Q HN 0.698 nan 8.270 nan 0.000 0.491 119 F N 0.671 120.621 119.950 -0.001 0.000 2.469 119 F HA 0.195 4.718 4.527 -0.006 0.000 0.332 119 F C 0.380 176.185 175.800 0.008 0.000 1.103 119 F CA -1.894 56.102 58.000 -0.007 0.000 0.979 119 F CB 0.965 39.954 39.000 -0.019 0.000 1.137 119 F HN -0.180 nan 8.300 nan 0.000 0.463 120 D N 4.695 125.187 120.400 0.154 0.000 2.458 120 D HA 0.067 4.703 4.640 -0.007 0.000 0.243 120 D C -1.649 174.722 176.300 0.119 0.000 1.146 120 D CA -1.167 52.894 54.000 0.103 0.000 0.877 120 D CB 1.115 41.961 40.800 0.077 0.000 1.176 120 D HN 0.148 nan 8.370 nan 0.000 0.461 121 P HA -0.176 nan 4.420 nan 0.000 0.219 121 P C 0.934 178.292 177.300 0.096 0.000 1.146 121 P CA 1.074 64.239 63.100 0.109 0.000 0.808 121 P CB 0.162 31.917 31.700 0.093 0.000 0.779 122 K N -0.290 120.159 120.400 0.082 0.000 2.217 122 K HA -0.064 4.252 4.320 -0.007 0.000 0.202 122 K C 1.821 178.464 176.600 0.070 0.000 1.051 122 K CA 0.877 57.210 56.287 0.077 0.000 0.952 122 K CB -0.129 32.415 32.500 0.073 0.000 0.736 122 K HN 0.196 nan 8.250 nan 0.000 0.453 123 E N 0.967 121.207 120.200 0.066 0.000 2.107 123 E HA -0.061 4.285 4.350 -0.007 0.000 0.191 123 E C 2.197 178.812 176.600 0.025 0.000 0.982 123 E CA 0.568 56.989 56.400 0.035 0.000 0.809 123 E CB -0.160 29.567 29.700 0.044 0.000 0.756 123 E HN 0.253 nan 8.360 nan 0.000 0.459 124 L N 0.796 122.049 121.223 0.049 0.000 2.083 124 L HA -0.207 4.129 4.340 -0.007 0.000 0.209 124 L C 2.693 179.593 176.870 0.049 0.000 1.083 124 L CA 0.973 55.827 54.840 0.024 0.000 0.752 124 L CB -0.382 41.711 42.059 0.057 0.000 0.899 124 L HN 0.120 nan 8.230 nan 0.000 0.433 125 Q N 0.045 119.895 119.800 0.084 0.000 2.152 125 Q HA -0.255 4.081 4.340 -0.007 0.000 0.206 125 Q C 2.225 178.287 176.000 0.103 0.000 0.985 125 Q CA 1.649 57.511 55.803 0.099 0.000 0.863 125 Q CB -0.094 28.703 28.738 0.099 0.000 0.904 125 Q HN 0.350 nan 8.270 nan 0.000 0.422 126 Q N -0.853 119.005 119.800 0.097 0.000 2.364 126 Q HA -0.060 4.276 4.340 -0.007 0.000 0.207 126 Q C 1.212 177.332 176.000 0.200 0.000 0.970 126 Q CA 1.663 57.559 55.803 0.156 0.000 0.888 126 Q CB 0.084 28.861 28.738 0.065 0.000 0.951 126 Q HN 0.648 nan 8.270 nan 0.000 0.469 127 T N -3.668 110.942 114.554 0.094 0.000 3.174 127 T HA 0.230 4.576 4.350 -0.007 0.000 0.269 127 T C 0.389 175.098 174.700 0.015 0.000 1.017 127 T CA -0.384 61.748 62.100 0.053 0.000 0.899 127 T CB 0.376 69.222 68.868 -0.037 0.000 1.077 127 T HN -0.182 nan 8.240 nan 0.000 0.552 128 T N 2.025 116.609 114.554 0.049 0.000 2.823 128 T HA 0.669 5.015 4.350 -0.007 0.000 0.279 128 T C -0.819 173.929 174.700 0.081 0.000 0.998 128 T CA -0.496 61.636 62.100 0.054 0.000 0.994 128 T CB 1.882 70.809 68.868 0.098 0.000 0.960 128 T HN 0.137 nan 8.240 nan 0.000 0.448 129 V N 3.850 123.814 119.914 0.083 0.000 2.623 129 V HA 0.371 4.487 4.120 -0.007 0.000 0.304 129 V C -0.093 176.051 176.094 0.083 0.000 1.054 129 V CA -1.238 61.110 62.300 0.080 0.000 0.882 129 V CB 1.656 33.526 31.823 0.078 0.000 1.002 129 V HN 0.949 nan 8.190 nan 0.000 0.424 130 N N 3.511 122.257 118.700 0.076 0.000 2.708 130 N HA -0.225 4.511 4.740 -0.007 0.000 0.251 130 N C 1.230 176.792 175.510 0.085 0.000 1.017 130 N CA 1.835 54.926 53.050 0.069 0.000 0.742 130 N CB -0.970 37.550 38.487 0.055 0.000 0.943 130 N HN 1.659 nan 8.380 nan 0.000 0.539 131 G N -1.791 107.078 108.800 0.115 0.000 2.179 131 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.260 131 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.260 131 G C -0.021 175.034 174.900 0.258 0.000 0.977 131 G CA 0.783 45.979 45.100 0.161 0.000 0.641 131 G HN 0.531 nan 8.290 nan 0.000 0.533 132 K N -0.211 120.300 120.400 0.184 0.000 2.274 132 K HA 0.614 4.930 4.320 -0.007 0.000 0.262 132 K C -0.395 176.220 176.600 0.026 0.000 0.961 132 K CA -1.058 55.321 56.287 0.154 0.000 0.833 132 K CB 2.111 34.663 32.500 0.086 0.000 1.102 132 K HN 0.083 nan 8.250 nan 0.000 0.436 133 L N 3.895 124.991 121.223 -0.212 0.000 2.342 133 L HA 0.125 4.461 4.340 -0.007 0.000 0.285 133 L C 0.395 177.150 176.870 -0.192 0.000 1.095 133 L CA 0.663 55.258 54.840 -0.409 0.000 0.843 133 L CB -0.125 41.275 42.059 -1.099 0.000 1.201 133 L HN 0.650 nan 8.230 nan 0.000 0.445 134 N N 3.114 121.765 118.700 -0.083 0.000 2.392 134 N HA 0.169 4.905 4.740 -0.007 0.000 0.177 134 N C 0.369 175.811 175.510 -0.114 0.000 1.066 134 N CA 0.581 53.637 53.050 0.010 0.000 0.895 134 N CB 0.720 39.289 38.487 0.137 0.000 0.988 134 N HN 0.728 nan 8.380 nan 0.000 0.457 135 G N 0.301 108.998 108.800 -0.171 0.000 2.601 135 G HA2 0.394 4.350 3.960 -0.007 0.000 0.291 135 G HA3 0.394 4.350 3.960 -0.007 0.000 0.291 135 G C -1.599 173.142 174.900 -0.264 0.000 1.456 135 G CA -0.536 44.429 45.100 -0.225 0.000 0.804 135 G HN -0.116 nan 8.290 nan 0.000 0.499 136 I N 2.309 122.686 120.570 -0.321 0.000 2.315 136 I HA 0.318 4.484 4.170 -0.007 0.000 0.291 136 I C -1.987 173.892 176.117 -0.397 0.000 1.006 136 I CA -3.252 57.753 61.300 -0.491 0.000 1.265 136 I CB 1.095 38.693 38.000 -0.670 0.000 1.387 136 I HN 0.155 nan 8.210 nan 0.000 0.475 137 P HA 0.232 nan 4.420 nan 0.000 0.271 137 P C 0.807 178.004 177.300 -0.172 0.000 1.226 137 P CA 0.016 62.983 63.100 -0.221 0.000 0.765 137 P CB 1.359 32.963 31.700 -0.160 0.000 0.835 138 I N 1.579 122.054 120.570 -0.158 0.000 2.400 138 I HA -0.074 4.092 4.170 -0.007 0.000 0.248 138 I C 1.216 177.296 176.117 -0.062 0.000 1.109 138 I CA 1.222 62.462 61.300 -0.100 0.000 1.425 138 I CB -0.006 37.895 38.000 -0.166 0.000 1.094 138 I HN 0.476 nan 8.210 nan 0.000 0.425 139 S N -0.578 115.049 115.700 -0.121 0.000 2.611 139 S HA 0.597 5.063 4.470 -0.007 0.000 0.268 139 S C -0.695 173.791 174.600 -0.191 0.000 1.156 139 S CA -0.952 57.174 58.200 -0.122 0.000 0.817 139 S CB 1.668 64.788 63.200 -0.132 0.000 1.122 139 S HN -0.016 nan 8.310 nan 0.000 0.466 140 V N -1.607 118.199 119.914 -0.180 0.000 2.994 140 V HA 1.010 5.126 4.120 -0.007 0.000 0.318 140 V C -0.067 175.884 176.094 -0.237 0.000 1.085 140 V CA -0.236 61.875 62.300 -0.314 0.000 0.998 140 V CB 1.255 32.854 31.823 -0.373 0.000 1.063 140 V HN 1.290 nan 8.190 nan 0.000 0.447 141 T N 0.397 114.746 114.554 -0.341 0.000 2.840 141 T HA 0.781 5.127 4.350 -0.007 0.000 0.317 141 T C -1.143 173.588 174.700 0.052 0.000 1.401 141 T CA 0.240 62.276 62.100 -0.106 0.000 1.028 141 T CB 1.607 70.383 68.868 -0.153 0.000 1.317 141 T HN 1.951 nan 8.240 nan 0.000 0.495 142 A N 2.441 125.414 122.820 0.255 0.000 2.539 142 A HA 0.833 5.149 4.320 -0.007 0.000 0.296 142 A C -0.856 176.729 177.584 0.002 0.000 1.073 142 A CA -0.822 51.375 52.037 0.266 0.000 0.700 142 A CB 1.510 20.620 19.000 0.184 0.000 1.296 142 A HN 0.814 nan 8.150 nan 0.000 0.405 143 R N 0.719 120.921 120.500 -0.498 0.000 2.347 143 R HA 0.516 4.853 4.340 -0.007 0.000 0.304 143 R C -0.234 175.542 176.300 -0.874 0.000 1.072 143 R CA 0.270 55.700 56.100 -1.116 0.000 0.980 143 R CB 0.179 29.408 30.300 -1.786 0.000 0.986 143 R HN 0.711 nan 8.270 nan 0.000 0.448 144 I N -1.572 118.564 120.570 -0.723 0.000 3.343 144 I HA 0.508 4.674 4.170 -0.007 0.000 0.315 144 I C -0.956 174.791 176.117 -0.616 0.000 1.153 144 I CA -1.332 59.703 61.300 -0.442 0.000 0.952 144 I CB 1.489 39.351 38.000 -0.229 0.000 1.287 144 I HN 0.188 nan 8.210 nan 0.000 0.472 145 F N 1.783 121.478 119.950 -0.424 0.000 2.420 145 F HA 0.496 5.019 4.527 -0.006 0.000 0.352 145 F C -0.692 174.519 175.800 -0.982 0.000 1.108 145 F CA 0.131 57.745 58.000 -0.643 0.000 1.162 145 F CB 0.700 39.293 39.000 -0.678 0.000 1.118 145 F HN 0.224 nan 8.300 nan 0.000 0.510 146 Y N 3.026 122.989 120.300 -0.563 0.000 2.409 146 Y HA 0.583 5.129 4.550 -0.007 0.000 0.343 146 Y C -0.845 174.722 175.900 -0.556 0.000 0.973 146 Y CA -1.156 56.665 58.100 -0.465 0.000 1.064 146 Y CB 1.474 39.820 38.460 -0.191 0.000 1.207 146 Y HN 0.324 nan 8.280 nan 0.000 0.452 147 F N 1.247 121.190 119.950 -0.011 0.000 2.546 147 F HA 0.323 4.846 4.527 -0.006 0.000 0.320 147 F C 0.083 175.944 175.800 0.101 0.000 1.076 147 F CA -1.452 56.516 58.000 -0.054 0.000 0.928 147 F CB 1.307 39.865 39.000 -0.736 0.000 1.189 147 F HN 0.397 nan 8.300 nan 0.000 0.465 148 N N 2.207 121.231 118.700 0.540 0.000 2.405 148 N HA -0.007 4.729 4.740 -0.007 0.000 0.260 148 N C 0.511 176.340 175.510 0.530 0.000 1.152 148 N CA -0.000 53.294 53.050 0.407 0.000 0.948 148 N CB 0.732 39.400 38.487 0.302 0.000 1.111 148 N HN 0.677 nan 8.380 nan 0.000 0.485 149 D N 3.550 124.174 120.400 0.373 0.000 2.183 149 D HA -0.113 4.523 4.640 -0.007 0.000 0.203 149 D C 1.531 178.029 176.300 0.329 0.000 0.969 149 D CA 1.047 55.291 54.000 0.406 0.000 0.842 149 D CB -0.415 40.571 40.800 0.310 0.000 0.957 149 D HN 0.425 nan 8.370 nan 0.000 0.484 150 A N 0.525 123.490 122.820 0.240 0.000 1.883 150 A HA -0.173 4.143 4.320 -0.007 0.000 0.217 150 A C 2.372 180.059 177.584 0.171 0.000 1.186 150 A CA 2.507 54.644 52.037 0.166 0.000 0.624 150 A CB -1.217 17.854 19.000 0.118 0.000 0.822 150 A HN 0.327 nan 8.150 nan 0.000 0.444 151 T N -1.648 113.052 114.554 0.243 0.000 2.737 151 T HA -0.168 4.178 4.350 -0.007 0.000 0.265 151 T C 1.533 176.265 174.700 0.054 0.000 1.038 151 T CA 1.388 63.590 62.100 0.169 0.000 1.144 151 T CB -0.379 68.673 68.868 0.308 0.000 0.866 151 T HN 0.678 nan 8.240 nan 0.000 0.434 152 W N 1.727 123.150 121.300 0.205 0.000 2.342 152 W HA 0.067 4.723 4.660 -0.007 0.000 0.297 152 W C 2.832 179.324 176.519 -0.046 0.000 1.213 152 W CA 0.714 58.146 57.345 0.145 0.000 1.251 152 W CB -0.781 28.848 29.460 0.281 0.000 1.136 152 W HN 0.243 nan 8.180 nan 0.000 0.526 153 A N 0.434 123.358 122.820 0.174 0.000 1.902 153 A HA -0.227 4.089 4.320 -0.007 0.000 0.217 153 A C 1.942 179.494 177.584 -0.054 0.000 1.181 153 A CA 1.920 53.982 52.037 0.042 0.000 0.623 153 A CB -0.675 18.360 19.000 0.058 0.000 0.818 153 A HN 0.310 nan 8.150 nan 0.000 0.443 154 K N -0.349 119.996 120.400 -0.093 0.000 2.057 154 K HA -0.080 4.236 4.320 -0.007 0.000 0.207 154 K C 2.164 178.583 176.600 -0.302 0.000 1.049 154 K CA 1.161 57.336 56.287 -0.187 0.000 0.931 154 K CB -0.317 32.057 32.500 -0.210 0.000 0.714 154 K HN 0.446 nan 8.250 nan 0.000 0.440 155 A N 0.531 123.091 122.820 -0.433 0.000 2.067 155 A HA 0.037 4.353 4.320 -0.007 0.000 0.219 155 A C 1.616 179.022 177.584 -0.297 0.000 1.158 155 A CA 1.209 52.914 52.037 -0.554 0.000 0.661 155 A CB -0.629 17.753 19.000 -1.030 0.000 0.801 155 A HN 0.458 nan 8.150 nan 0.000 0.452 156 G N -1.667 107.024 108.800 -0.181 0.000 2.179 156 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.257 156 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.257 156 G C 0.034 174.892 174.900 -0.070 0.000 1.010 156 G CA 0.574 45.609 45.100 -0.109 0.000 0.736 156 G HN 0.481 nan 8.290 nan 0.000 0.513 157 L N 0.664 121.874 121.223 -0.021 0.000 2.325 157 L HA 0.502 4.838 4.340 -0.007 0.000 0.278 157 L C 1.050 177.956 176.870 0.061 0.000 1.023 157 L CA -1.064 53.819 54.840 0.071 0.000 0.811 157 L CB 1.142 43.322 42.059 0.201 0.000 1.249 157 L HN 0.485 nan 8.230 nan 0.000 0.431 158 E N 1.713 121.881 120.200 -0.053 0.000 2.345 158 E HA 0.187 4.533 4.350 -0.007 0.000 0.259 158 E C -1.329 175.095 176.600 -0.295 0.000 1.117 158 E CA -0.725 55.513 56.400 -0.270 0.000 0.913 158 E CB 0.529 30.106 29.700 -0.205 0.000 1.057 158 E HN 0.259 nan 8.360 nan 0.000 0.432 159 Y N 0.296 120.391 120.300 -0.343 0.000 2.497 159 Y HA 0.150 4.696 4.550 -0.006 0.000 0.334 159 Y C -1.876 173.745 175.900 -0.464 0.000 1.199 159 Y CA -2.342 55.290 58.100 -0.781 0.000 1.425 159 Y CB -0.449 37.562 38.460 -0.748 0.000 1.291 159 Y HN 0.366 nan 8.280 nan 0.000 0.562 160 P HA 0.090 nan 4.420 nan 0.000 0.268 160 P C -0.117 177.045 177.300 -0.231 0.000 1.204 160 P CA -0.042 62.918 63.100 -0.233 0.000 0.768 160 P CB 0.733 32.263 31.700 -0.284 0.000 0.842 161 K N 0.242 120.541 120.400 -0.168 0.000 2.360 161 K HA 0.118 4.434 4.320 -0.007 0.000 0.196 161 K C 0.674 177.166 176.600 -0.179 0.000 1.049 161 K CA 0.499 56.698 56.287 -0.147 0.000 1.049 161 K CB 0.464 32.915 32.500 -0.081 0.000 0.881 161 K HN 0.605 nan 8.250 nan 0.000 0.542 162 T N -4.300 110.140 114.554 -0.189 0.000 2.883 162 T HA 0.215 4.561 4.350 -0.007 0.000 0.296 162 T C 0.175 174.764 174.700 -0.184 0.000 1.117 162 T CA -0.925 61.082 62.100 -0.155 0.000 1.006 162 T CB 0.715 69.577 68.868 -0.010 0.000 1.191 162 T HN 0.137 nan 8.240 nan 0.000 0.508 163 W N 0.512 121.795 121.300 -0.028 0.000 2.363 163 W HA 0.016 4.672 4.660 -0.007 0.000 0.296 163 W C 1.839 178.327 176.519 -0.052 0.000 1.212 163 W CA 1.006 58.329 57.345 -0.037 0.000 1.260 163 W CB -0.326 29.176 29.460 0.070 0.000 1.131 163 W HN 0.726 nan 8.180 nan 0.000 0.530 164 D N 0.263 120.777 120.400 0.191 0.000 2.104 164 D HA -0.187 4.449 4.640 -0.007 0.000 0.194 164 D C 1.752 178.078 176.300 0.043 0.000 0.994 164 D CA 1.605 55.661 54.000 0.094 0.000 0.830 164 D CB -0.517 40.328 40.800 0.074 0.000 0.959 164 D HN 0.328 nan 8.370 nan 0.000 0.452 165 E N -0.163 120.043 120.200 0.011 0.000 2.150 165 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 165 E C 2.056 178.651 176.600 -0.008 0.000 0.985 165 E CA 0.135 56.530 56.400 -0.008 0.000 0.814 165 E CB -0.032 29.645 29.700 -0.038 0.000 0.752 165 E HN 0.118 nan 8.360 nan 0.000 0.466 166 L N 0.765 121.958 121.223 -0.050 0.000 1.994 166 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 166 L C 1.994 178.874 176.870 0.017 0.000 1.071 166 L CA 1.551 56.363 54.840 -0.046 0.000 0.745 166 L CB -0.371 41.605 42.059 -0.138 0.000 0.892 166 L HN 0.068 nan 8.230 nan 0.000 0.431 167 L N -0.002 121.240 121.223 0.031 0.000 2.083 167 L HA -0.105 4.231 4.340 -0.007 0.000 0.209 167 L C 2.626 179.509 176.870 0.022 0.000 1.083 167 L CA 1.916 56.770 54.840 0.023 0.000 0.752 167 L CB -1.501 40.567 42.059 0.015 0.000 0.899 167 L HN 0.381 nan 8.230 nan 0.000 0.433 168 A N -1.059 121.776 122.820 0.025 0.000 2.066 168 A HA 0.037 4.353 4.320 -0.007 0.000 0.218 168 A C 2.462 180.066 177.584 0.034 0.000 1.157 168 A CA 1.161 53.212 52.037 0.024 0.000 0.670 168 A CB -0.643 18.370 19.000 0.021 0.000 0.804 168 A HN 0.346 nan 8.150 nan 0.000 0.453 169 A N -0.204 122.642 122.820 0.044 0.000 1.972 169 A HA 0.132 4.448 4.320 -0.007 0.000 0.219 169 A C 2.317 179.921 177.584 0.032 0.000 1.169 169 A CA 1.753 53.821 52.037 0.052 0.000 0.635 169 A CB -1.197 17.838 19.000 0.058 0.000 0.810 169 A HN 0.645 nan 8.150 nan 0.000 0.446 170 G N -0.207 108.606 108.800 0.022 0.000 2.421 170 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.216 170 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.216 170 G C 1.649 176.594 174.900 0.075 0.000 1.171 170 G CA 1.211 46.356 45.100 0.076 0.000 0.775 170 G HN 0.572 nan 8.290 nan 0.000 0.543 171 K N -0.003 120.412 120.400 0.026 0.000 2.063 171 K HA -0.063 4.253 4.320 -0.007 0.000 0.208 171 K C 2.590 179.164 176.600 -0.044 0.000 1.048 171 K CA 1.349 57.616 56.287 -0.033 0.000 0.928 171 K CB -0.229 32.257 32.500 -0.024 0.000 0.713 171 K HN 0.212 nan 8.250 nan 0.000 0.442 172 V N 0.891 120.807 119.914 0.004 0.000 2.295 172 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 172 V C 2.096 178.158 176.094 -0.053 0.000 1.049 172 V CA 1.664 63.951 62.300 -0.022 0.000 1.024 172 V CB -0.591 31.236 31.823 0.006 0.000 0.648 172 V HN 0.218 nan 8.190 nan 0.000 0.447 173 F N 0.872 120.696 119.950 -0.209 0.000 2.069 173 F HA -0.196 4.327 4.527 -0.007 0.000 0.298 173 F C 2.497 178.158 175.800 -0.233 0.000 1.113 173 F CA 2.247 60.112 58.000 -0.226 0.000 1.214 173 F CB -0.592 38.313 39.000 -0.158 0.000 0.978 173 F HN 0.070 nan 8.300 nan 0.000 0.474 174 K N 0.319 120.639 120.400 -0.134 0.000 2.063 174 K HA -0.214 4.102 4.320 -0.007 0.000 0.208 174 K C 1.846 178.299 176.600 -0.245 0.000 1.048 174 K CA 2.060 58.105 56.287 -0.403 0.000 0.928 174 K CB -0.183 31.868 32.500 -0.748 0.000 0.713 174 K HN 0.327 nan 8.250 nan 0.000 0.442 175 E N -0.188 119.897 120.200 -0.192 0.000 2.086 175 E HA -0.126 4.220 4.350 -0.007 0.000 0.190 175 E C 1.962 178.463 176.600 -0.164 0.000 0.975 175 E CA 0.859 57.167 56.400 -0.154 0.000 0.813 175 E CB 0.131 29.758 29.700 -0.122 0.000 0.768 175 E HN 0.184 nan 8.360 nan 0.000 0.457 176 K N 0.820 121.097 120.400 -0.206 0.000 2.076 176 K HA -0.018 4.299 4.320 -0.007 0.000 0.204 176 K C 1.731 178.142 176.600 -0.316 0.000 1.051 176 K CA 0.927 57.067 56.287 -0.245 0.000 0.949 176 K CB 0.195 32.529 32.500 -0.276 0.000 0.726 176 K HN 0.030 nan 8.250 nan 0.000 0.443 177 L N -1.374 119.597 121.223 -0.418 0.000 2.388 177 L HA 0.382 4.718 4.340 -0.007 0.000 0.209 177 L C 0.690 177.355 176.870 -0.342 0.000 1.061 177 L CA 0.076 54.545 54.840 -0.617 0.000 0.834 177 L CB 0.533 41.860 42.059 -1.219 0.000 1.029 177 L HN 0.394 nan 8.230 nan 0.000 0.473 178 G N -0.544 108.182 108.800 -0.123 0.000 2.326 178 G HA2 -0.108 3.848 3.960 -0.007 0.000 0.413 178 G HA3 -0.108 3.848 3.960 -0.007 0.000 0.413 178 G C -0.901 174.064 174.900 0.109 0.000 1.444 178 G CA -0.476 44.659 45.100 0.059 0.000 1.002 178 G HN -0.111 nan 8.290 nan 0.000 0.649 179 D N 0.150 120.579 120.400 0.048 0.000 2.182 179 D HA -0.122 4.515 4.640 -0.007 0.000 0.201 179 D C 2.597 178.987 176.300 0.150 0.000 0.986 179 D CA 1.705 55.708 54.000 0.004 0.000 0.847 179 D CB 0.167 40.992 40.800 0.042 0.000 0.942 179 D HN 0.615 nan 8.370 nan 0.000 0.467 180 Q N -0.183 119.772 119.800 0.258 0.000 2.472 180 Q HA -0.134 4.202 4.340 -0.007 0.000 0.208 180 Q C -0.125 176.080 176.000 0.342 0.000 0.958 180 Q CA 0.405 56.419 55.803 0.352 0.000 0.932 180 Q CB -0.389 28.495 28.738 0.242 0.000 1.007 180 Q HN 0.325 nan 8.270 nan 0.000 0.508 181 Y N 0.311 120.752 120.300 0.235 0.000 2.323 181 Y HA 0.424 4.970 4.550 -0.006 0.000 0.331 181 Y C -0.698 175.337 175.900 0.225 0.000 1.092 181 Y CA -0.756 57.545 58.100 0.335 0.000 1.150 181 Y CB 0.980 39.575 38.460 0.224 0.000 1.200 181 Y HN -0.088 nan 8.280 nan 0.000 0.472 182 Y N 3.271 123.934 120.300 0.604 0.000 2.457 182 Y HA 0.278 4.824 4.550 -0.006 0.000 0.343 182 Y C -1.902 173.907 175.900 -0.151 0.000 0.994 182 Y CA -2.463 55.754 58.100 0.194 0.000 1.031 182 Y CB 1.921 40.398 38.460 0.028 0.000 1.246 182 Y HN 0.399 nan 8.280 nan 0.000 0.449 183 P HA -0.177 nan 4.420 nan 0.000 0.216 183 P C -0.212 177.239 177.300 0.253 0.000 1.153 183 P CA 1.709 64.344 63.100 -0.774 0.000 0.858 183 P CB 0.252 31.707 31.700 -0.409 0.000 0.789 184 V N -6.228 113.860 119.914 0.290 0.000 3.181 184 V HA 0.658 4.774 4.120 -0.007 0.000 0.308 184 V C -0.904 175.318 176.094 0.213 0.000 1.214 184 V CA -1.283 61.254 62.300 0.395 0.000 1.053 184 V CB 2.188 34.250 31.823 0.399 0.000 1.069 184 V HN -0.203 nan 8.190 nan 0.000 0.441 185 V N 2.464 122.507 119.914 0.215 0.000 2.628 185 V HA 0.764 4.880 4.120 -0.007 0.000 0.306 185 V C -1.013 175.067 176.094 -0.023 0.000 1.045 185 V CA -0.650 61.617 62.300 -0.057 0.000 0.905 185 V CB 1.626 33.389 31.823 -0.099 0.000 0.997 185 V HN 0.870 nan 8.190 nan 0.000 0.436 186 L N 5.774 126.921 121.223 -0.127 0.000 2.406 186 L HA 0.596 4.932 4.340 -0.007 0.000 0.272 186 L C 0.070 176.829 176.870 -0.184 0.000 0.980 186 L CA -0.557 54.233 54.840 -0.084 0.000 0.831 186 L CB 1.871 43.927 42.059 -0.006 0.000 1.253 186 L HN 0.587 nan 8.230 nan 0.000 0.406 187 E N 2.203 122.299 120.200 -0.173 0.000 2.392 187 E HA 0.012 4.358 4.350 -0.007 0.000 0.256 187 E C 0.885 177.439 176.600 -0.077 0.000 1.145 187 E CA -0.157 56.107 56.400 -0.226 0.000 0.929 187 E CB 0.820 30.422 29.700 -0.163 0.000 0.998 187 E HN 0.650 nan 8.360 nan 0.000 0.442 188 H N 0.790 119.880 119.070 0.034 0.000 2.387 188 H HA -0.160 4.392 4.556 -0.007 0.000 0.299 188 H C 1.662 177.172 175.328 0.303 0.000 1.090 188 H CA 1.511 57.683 56.048 0.206 0.000 1.332 188 H CB 0.067 29.938 29.762 0.181 0.000 1.386 188 H HN 0.519 nan 8.280 nan 0.000 0.516 189 Q N 1.215 120.943 119.800 -0.121 0.000 2.084 189 Q HA -0.150 4.187 4.340 -0.007 0.000 0.202 189 Q C 1.390 177.448 176.000 0.098 0.000 0.978 189 Q CA 1.883 57.712 55.803 0.045 0.000 0.844 189 Q CB 0.146 28.892 28.738 0.014 0.000 0.898 189 Q HN 0.480 nan 8.270 nan 0.000 0.426 190 D N -0.315 120.113 120.400 0.048 0.000 2.097 190 D HA -0.140 4.496 4.640 -0.007 0.000 0.195 190 D C 1.859 178.252 176.300 0.155 0.000 0.989 190 D CA 1.798 55.853 54.000 0.092 0.000 0.827 190 D CB -0.734 40.077 40.800 0.019 0.000 0.966 190 D HN 0.230 nan 8.370 nan 0.000 0.456 191 T N 1.301 115.941 114.554 0.144 0.000 2.746 191 T HA -0.130 4.216 4.350 -0.007 0.000 0.267 191 T C 1.867 176.619 174.700 0.088 0.000 1.039 191 T CA 0.593 62.798 62.100 0.174 0.000 1.142 191 T CB -0.364 68.725 68.868 0.369 0.000 0.866 191 T HN 0.030 nan 8.240 nan 0.000 0.444 192 L N 1.572 122.749 121.223 -0.076 0.000 2.012 192 L HA 0.011 4.347 4.340 -0.007 0.000 0.210 192 L C 2.564 179.588 176.870 0.256 0.000 1.073 192 L CA 2.050 56.678 54.840 -0.353 0.000 0.748 192 L CB -1.144 40.543 42.059 -0.619 0.000 0.891 192 L HN 0.221 nan 8.230 nan 0.000 0.431 193 A N -0.704 122.341 122.820 0.375 0.000 1.898 193 A HA -0.175 4.141 4.320 -0.007 0.000 0.216 193 A C 2.366 180.186 177.584 0.394 0.000 1.181 193 A CA 1.838 54.217 52.037 0.570 0.000 0.620 193 A CB -0.933 18.456 19.000 0.648 0.000 0.819 193 A HN 0.564 nan 8.150 nan 0.000 0.442 194 L N -0.455 120.858 121.223 0.152 0.000 2.027 194 L HA -0.114 4.222 4.340 -0.007 0.000 0.206 194 L C 2.307 179.159 176.870 -0.030 0.000 1.074 194 L CA 1.688 56.416 54.840 -0.186 0.000 0.745 194 L CB -0.235 41.511 42.059 -0.522 0.000 0.898 194 L HN 0.418 nan 8.230 nan 0.000 0.433 195 I N -0.520 119.952 120.570 -0.163 0.000 2.439 195 I HA -0.245 3.921 4.170 -0.007 0.000 0.251 195 I C 2.724 178.627 176.117 -0.356 0.000 1.139 195 I CA 0.893 61.889 61.300 -0.506 0.000 1.438 195 I CB -0.441 36.919 38.000 -1.066 0.000 1.085 195 I HN 0.318 nan 8.210 nan 0.000 0.427 196 R N 0.822 121.365 120.500 0.071 0.000 2.091 196 R HA -0.225 4.111 4.340 -0.007 0.000 0.238 196 R C 2.460 178.846 176.300 0.143 0.000 1.136 196 R CA 2.050 58.313 56.100 0.271 0.000 0.959 196 R CB -0.308 30.119 30.300 0.212 0.000 0.856 196 R HN 0.237 nan 8.270 nan 0.000 0.437 197 S N -0.414 115.400 115.700 0.190 0.000 2.359 197 S HA -0.243 4.223 4.470 -0.007 0.000 0.224 197 S C 1.803 176.517 174.600 0.191 0.000 1.035 197 S CA 1.480 59.856 58.200 0.295 0.000 1.018 197 S CB -0.545 63.004 63.200 0.581 0.000 0.876 197 S HN 0.596 nan 8.310 nan 0.000 0.448 198 Y N 1.629 121.807 120.300 -0.205 0.000 2.128 198 Y HA -0.142 4.403 4.550 -0.007 0.000 0.284 198 Y C 2.275 177.952 175.900 -0.372 0.000 1.154 198 Y CA 2.229 59.936 58.100 -0.655 0.000 1.149 198 Y CB -0.325 37.379 38.460 -1.260 0.000 0.976 198 Y HN 0.244 nan 8.280 nan 0.000 0.505 199 M N -0.612 118.886 119.600 -0.171 0.000 2.213 199 M HA -0.175 4.301 4.480 -0.007 0.000 0.263 199 M C 1.977 178.254 176.300 -0.039 0.000 1.062 199 M CA 1.866 57.097 55.300 -0.115 0.000 1.105 199 M CB -1.464 31.095 32.600 -0.069 0.000 1.385 199 M HN 0.264 nan 8.290 nan 0.000 0.417 200 T N 0.457 115.022 114.554 0.017 0.000 2.777 200 T HA -0.139 4.207 4.350 -0.007 0.000 0.266 200 T C 1.936 176.617 174.700 -0.032 0.000 1.040 200 T CA 1.110 63.239 62.100 0.048 0.000 1.141 200 T CB -0.135 68.777 68.868 0.072 0.000 0.868 200 T HN 0.448 nan 8.240 nan 0.000 0.444 201 Q N 0.560 120.307 119.800 -0.089 0.000 2.096 201 Q HA -0.130 4.206 4.340 -0.007 0.000 0.204 201 Q C 2.352 178.191 176.000 -0.269 0.000 0.982 201 Q CA 1.424 57.154 55.803 -0.122 0.000 0.850 201 Q CB -0.124 28.576 28.738 -0.062 0.000 0.901 201 Q HN 0.391 nan 8.270 nan 0.000 0.422 202 K N -0.591 119.510 120.400 -0.500 0.000 2.062 202 K HA -0.121 4.195 4.320 -0.007 0.000 0.205 202 K C 0.967 177.164 176.600 -0.671 0.000 1.051 202 K CA 1.172 57.014 56.287 -0.740 0.000 0.941 202 K CB 0.212 31.995 32.500 -1.196 0.000 0.719 202 K HN 0.152 nan 8.250 nan 0.000 0.440 203 Y N -0.830 119.375 120.300 -0.157 0.000 2.426 203 Y HA 0.230 4.776 4.550 -0.007 0.000 0.249 203 Y C 0.158 176.033 175.900 -0.042 0.000 1.103 203 Y CA -0.404 57.639 58.100 -0.096 0.000 1.256 203 Y CB 0.334 38.729 38.460 -0.108 0.000 1.208 203 Y HN 0.077 nan 8.280 nan 0.000 0.519 204 N N 1.262 120.009 118.700 0.078 0.000 2.716 204 N HA -0.211 4.525 4.740 -0.007 0.000 0.250 204 N C -0.999 174.563 175.510 0.086 0.000 1.033 204 N CA 0.960 54.046 53.050 0.059 0.000 0.727 204 N CB -1.407 37.095 38.487 0.024 0.000 0.950 204 N HN 0.581 nan 8.380 nan 0.000 0.541 205 I N -3.731 116.914 120.570 0.126 0.000 2.689 205 I HA 0.744 4.910 4.170 -0.007 0.000 0.299 205 I C -2.351 173.829 176.117 0.105 0.000 1.059 205 I CA -2.482 58.885 61.300 0.112 0.000 1.055 205 I CB 2.034 40.110 38.000 0.127 0.000 1.243 205 I HN -0.222 nan 8.210 nan 0.000 0.425 206 P HA 0.171 nan 4.420 nan 0.000 0.268 206 P C 0.432 177.721 177.300 -0.018 0.000 1.205 206 P CA -0.170 62.945 63.100 0.026 0.000 0.771 206 P CB 0.678 32.395 31.700 0.029 0.000 0.858 207 T N 1.495 115.998 114.554 -0.085 0.000 2.821 207 T HA -0.013 4.333 4.350 -0.007 0.000 0.267 207 T C 0.966 175.637 174.700 -0.049 0.000 1.046 207 T CA 1.151 63.101 62.100 -0.250 0.000 1.139 207 T CB -0.296 68.467 68.868 -0.175 0.000 0.871 207 T HN 0.311 nan 8.240 nan 0.000 0.454 208 I N 1.483 122.075 120.570 0.037 0.000 2.404 208 I HA 0.251 4.417 4.170 -0.007 0.000 0.293 208 I C -0.657 175.459 176.117 -0.002 0.000 0.992 208 I CA -0.905 60.407 61.300 0.020 0.000 1.149 208 I CB 1.839 39.849 38.000 0.017 0.000 1.315 208 I HN -0.085 nan 8.210 nan 0.000 0.446 209 D N 6.214 126.598 120.400 -0.026 0.000 2.468 209 D HA 0.086 4.722 4.640 -0.007 0.000 0.218 209 D C 0.884 177.155 176.300 -0.047 0.000 1.155 209 D CA 0.113 54.103 54.000 -0.017 0.000 0.924 209 D CB 0.702 41.500 40.800 -0.004 0.000 1.029 209 D HN 0.497 nan 8.370 nan 0.000 0.515 210 E N 2.011 122.198 120.200 -0.023 0.000 2.110 210 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 210 E C 1.765 178.330 176.600 -0.058 0.000 0.988 210 E CA 0.929 57.305 56.400 -0.041 0.000 0.804 210 E CB 0.195 29.915 29.700 0.033 0.000 0.745 210 E HN 0.623 nan 8.360 nan 0.000 0.458 211 A N 1.638 124.441 122.820 -0.029 0.000 1.883 211 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 211 A C 1.605 179.162 177.584 -0.046 0.000 1.186 211 A CA 1.848 53.868 52.037 -0.028 0.000 0.624 211 A CB -0.565 18.430 19.000 -0.009 0.000 0.822 211 A HN 0.222 nan 8.150 nan 0.000 0.444 212 N N -0.614 118.057 118.700 -0.048 0.000 2.322 212 N HA 0.153 4.889 4.740 -0.007 0.000 0.194 212 N C -0.658 174.800 175.510 -0.088 0.000 1.126 212 N CA -0.007 53.011 53.050 -0.053 0.000 0.845 212 N CB 0.065 38.535 38.487 -0.029 0.000 0.976 212 N HN 0.367 nan 8.380 nan 0.000 0.475 213 K N 0.913 121.235 120.400 -0.130 0.000 3.451 213 K HA -0.261 4.055 4.320 -0.007 0.000 0.273 213 K C -0.878 175.598 176.600 -0.207 0.000 0.944 213 K CA 0.750 56.916 56.287 -0.203 0.000 0.734 213 K CB -1.587 30.791 32.500 -0.203 0.000 1.437 213 K HN 0.493 nan 8.250 nan 0.000 0.454 214 K N -1.313 118.967 120.400 -0.200 0.000 2.607 214 K HA 0.406 4.722 4.320 -0.007 0.000 0.287 214 K C -0.874 175.625 176.600 -0.168 0.000 0.996 214 K CA -1.149 55.031 56.287 -0.178 0.000 0.876 214 K CB 0.736 33.207 32.500 -0.048 0.000 1.496 214 K HN -0.150 nan 8.250 nan 0.000 0.415 215 F N 1.034 121.013 119.950 0.050 0.000 2.518 215 F HA 0.215 4.738 4.527 -0.007 0.000 0.359 215 F C 1.578 177.417 175.800 0.064 0.000 1.118 215 F CA 0.640 58.705 58.000 0.107 0.000 1.287 215 F CB 1.250 40.464 39.000 0.358 0.000 1.132 215 F HN 0.871 nan 8.300 nan 0.000 0.587 216 A N 2.726 125.640 122.820 0.156 0.000 2.081 216 A HA 0.020 4.336 4.320 -0.007 0.000 0.214 216 A C 0.224 177.876 177.584 0.112 0.000 1.158 216 A CA 0.302 52.382 52.037 0.071 0.000 0.724 216 A CB -0.602 18.403 19.000 0.007 0.000 0.826 216 A HN 0.510 nan 8.150 nan 0.000 0.463 217 Y N 1.654 121.942 120.300 -0.021 0.000 2.497 217 Y HA 0.268 4.815 4.550 -0.006 0.000 0.334 217 Y C 1.488 177.328 175.900 -0.099 0.000 1.199 217 Y CA -0.770 57.154 58.100 -0.292 0.000 1.425 217 Y CB 0.156 38.026 38.460 -0.984 0.000 1.291 217 Y HN 0.295 nan 8.280 nan 0.000 0.562 218 S N 3.182 118.907 115.700 0.041 0.000 2.589 218 S HA 0.141 4.607 4.470 -0.007 0.000 0.265 218 S C -1.864 172.842 174.600 0.177 0.000 1.342 218 S CA -1.006 57.241 58.200 0.079 0.000 1.005 218 S CB 1.042 64.240 63.200 -0.004 0.000 0.909 218 S HN 0.422 nan 8.310 nan 0.000 0.555 219 P HA -0.051 nan 4.420 nan 0.000 0.218 219 P C 1.324 178.766 177.300 0.236 0.000 1.148 219 P CA 1.092 64.362 63.100 0.282 0.000 0.822 219 P CB 0.048 31.860 31.700 0.187 0.000 0.784 220 E N -0.044 120.231 120.200 0.125 0.000 2.072 220 E HA -0.187 4.159 4.350 -0.007 0.000 0.191 220 E C 2.076 178.706 176.600 0.050 0.000 0.985 220 E CA 1.397 57.848 56.400 0.085 0.000 0.801 220 E CB -0.661 29.060 29.700 0.034 0.000 0.750 220 E HN 0.252 nan 8.360 nan 0.000 0.452 221 Q N -1.419 118.333 119.800 -0.079 0.000 2.167 221 Q HA -0.133 4.203 4.340 -0.007 0.000 0.202 221 Q C 1.839 177.766 176.000 -0.122 0.000 0.970 221 Q CA 1.369 57.007 55.803 -0.275 0.000 0.855 221 Q CB -0.228 28.116 28.738 -0.657 0.000 0.911 221 Q HN 0.440 nan 8.270 nan 0.000 0.438 222 W N -0.439 120.948 121.300 0.145 0.000 2.418 222 W HA -0.138 4.519 4.660 -0.006 0.000 0.292 222 W C 2.056 178.799 176.519 0.374 0.000 1.213 222 W CA 0.245 57.757 57.345 0.279 0.000 1.283 222 W CB 0.013 29.653 29.460 0.299 0.000 1.119 222 W HN -0.077 nan 8.180 nan 0.000 0.542 223 V N 0.411 120.615 119.914 0.484 0.000 2.332 223 V HA -0.352 3.764 4.120 -0.007 0.000 0.248 223 V C 2.031 178.319 176.094 0.324 0.000 1.055 223 V CA 2.325 64.848 62.300 0.372 0.000 1.038 223 V CB -0.960 31.003 31.823 0.235 0.000 0.651 223 V HN 0.246 nan 8.190 nan 0.000 0.450 224 E N -0.440 119.897 120.200 0.229 0.000 2.085 224 E HA -0.274 4.072 4.350 -0.007 0.000 0.194 224 E C 2.082 178.781 176.600 0.165 0.000 0.994 224 E CA 1.649 58.144 56.400 0.158 0.000 0.801 224 E CB -0.225 29.538 29.700 0.105 0.000 0.743 224 E HN 0.585 nan 8.360 nan 0.000 0.453 225 F N -0.316 119.663 119.950 0.049 0.000 2.075 225 F HA -0.184 4.339 4.527 -0.007 0.000 0.297 225 F C 1.720 177.497 175.800 -0.037 0.000 1.113 225 F CA 1.543 59.516 58.000 -0.045 0.000 1.218 225 F CB -0.140 38.840 39.000 -0.033 0.000 0.984 225 F HN 0.040 nan 8.300 nan 0.000 0.472 226 F N -0.368 119.895 119.950 0.523 0.000 2.367 226 F HA -0.096 4.427 4.527 -0.007 0.000 0.298 226 F C 2.437 178.400 175.800 0.272 0.000 1.094 226 F CA 1.363 59.600 58.000 0.395 0.000 1.409 226 F CB -1.151 38.031 39.000 0.303 0.000 1.064 226 F HN -0.172 nan 8.300 nan 0.000 0.528 227 T N 0.223 114.980 114.554 0.339 0.000 2.821 227 T HA -0.243 4.103 4.350 -0.007 0.000 0.267 227 T C 2.097 176.849 174.700 0.086 0.000 1.046 227 T CA 1.351 63.565 62.100 0.191 0.000 1.139 227 T CB -0.296 68.657 68.868 0.141 0.000 0.871 227 T HN 0.266 nan 8.240 nan 0.000 0.454 228 M N 0.020 119.623 119.600 0.005 0.000 2.117 228 M HA -0.142 4.334 4.480 -0.007 0.000 0.262 228 M C 2.120 178.380 176.300 -0.068 0.000 1.065 228 M CA 1.628 56.841 55.300 -0.144 0.000 1.114 228 M CB -0.269 32.100 32.600 -0.384 0.000 1.361 228 M HN 0.314 nan 8.290 nan 0.000 0.408 229 Y N 1.035 121.301 120.300 -0.057 0.000 2.097 229 Y HA -0.330 4.216 4.550 -0.006 0.000 0.282 229 Y C 2.295 178.220 175.900 0.042 0.000 1.152 229 Y CA 2.465 60.577 58.100 0.021 0.000 1.136 229 Y CB -0.453 38.088 38.460 0.135 0.000 0.975 229 Y HN 0.201 nan 8.280 nan 0.000 0.498 230 K N -0.161 120.275 120.400 0.060 0.000 2.063 230 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 230 K C 2.014 178.556 176.600 -0.098 0.000 1.048 230 K CA 2.308 58.578 56.287 -0.028 0.000 0.928 230 K CB -0.882 31.685 32.500 0.111 0.000 0.713 230 K HN 0.379 nan 8.250 nan 0.000 0.442 231 T N 0.844 115.358 114.554 -0.067 0.000 2.720 231 T HA -0.144 4.202 4.350 -0.007 0.000 0.268 231 T C 1.829 176.467 174.700 -0.103 0.000 1.037 231 T CA 1.907 63.964 62.100 -0.072 0.000 1.144 231 T CB -0.183 68.642 68.868 -0.072 0.000 0.864 231 T HN 0.224 nan 8.240 nan 0.000 0.444 232 M N 0.303 119.808 119.600 -0.157 0.000 2.132 232 M HA -0.059 4.417 4.480 -0.007 0.000 0.263 232 M C 2.443 178.640 176.300 -0.171 0.000 1.065 232 M CA 1.129 56.341 55.300 -0.146 0.000 1.122 232 M CB -0.441 32.069 32.600 -0.150 0.000 1.365 232 M HN 0.079 nan 8.290 nan 0.000 0.411 233 V N 0.345 120.073 119.914 -0.310 0.000 2.307 233 V HA -0.265 3.851 4.120 -0.007 0.000 0.245 233 V C 1.720 177.755 176.094 -0.098 0.000 1.045 233 V CA 1.853 63.998 62.300 -0.259 0.000 1.024 233 V CB -0.703 30.875 31.823 -0.407 0.000 0.651 233 V HN 0.387 nan 8.190 nan 0.000 0.449 234 D N 0.453 120.805 120.400 -0.080 0.000 2.182 234 D HA -0.127 4.509 4.640 -0.007 0.000 0.201 234 D C 1.649 177.960 176.300 0.018 0.000 0.986 234 D CA 1.157 55.147 54.000 -0.017 0.000 0.847 234 D CB -0.357 40.432 40.800 -0.017 0.000 0.942 234 D HN 0.392 nan 8.370 nan 0.000 0.467 235 N N -0.533 118.174 118.700 0.010 0.000 2.322 235 N HA -0.017 4.719 4.740 -0.007 0.000 0.194 235 N C -0.131 175.450 175.510 0.118 0.000 1.126 235 N CA 0.117 53.191 53.050 0.040 0.000 0.845 235 N CB -0.162 38.332 38.487 0.011 0.000 0.976 235 N HN 0.244 nan 8.380 nan 0.000 0.475 236 H N -1.951 117.122 119.070 0.004 0.000 2.862 236 H HA -0.156 4.396 4.556 -0.006 0.000 0.290 236 H C 0.684 176.075 175.328 0.104 0.000 1.211 236 H CA 0.415 56.494 56.048 0.052 0.000 1.140 236 H CB -1.343 28.377 29.762 -0.070 0.000 1.341 236 H HN -0.031 nan 8.280 nan 0.000 0.392 237 V N -0.396 119.569 119.914 0.084 0.000 2.379 237 V HA -0.137 3.979 4.120 -0.007 0.000 0.245 237 V C 1.582 177.730 176.094 0.091 0.000 1.044 237 V CA 2.084 64.421 62.300 0.061 0.000 1.036 237 V CB -0.292 31.546 31.823 0.025 0.000 0.664 237 V HN 0.596 nan 8.190 nan 0.000 0.453 238 M N -1.703 117.904 119.600 0.012 0.000 2.622 238 M HA 0.598 5.074 4.480 -0.007 0.000 0.276 238 M C -3.394 172.593 176.300 -0.522 0.000 1.265 238 M CA -2.280 52.907 55.300 -0.190 0.000 0.850 238 M CB 1.197 33.713 32.600 -0.140 0.000 1.720 238 M HN -0.184 nan 8.290 nan 0.000 0.465 239 P HA 0.093 nan 4.420 nan 0.000 0.264 239 P C -0.114 177.038 177.300 -0.246 0.000 1.183 239 P CA 0.339 62.984 63.100 -0.759 0.000 0.763 239 P CB 0.427 31.751 31.700 -0.627 0.000 0.807 240 S N 1.172 116.827 115.700 -0.075 0.000 2.596 240 S HA 0.038 4.504 4.470 -0.007 0.000 0.260 240 S C 1.542 176.222 174.600 0.134 0.000 1.336 240 S CA 0.507 58.730 58.200 0.039 0.000 0.993 240 S CB -0.210 63.013 63.200 0.038 0.000 0.923 240 S HN 0.594 nan 8.310 nan 0.000 0.567 241 T N -1.259 113.400 114.554 0.174 0.000 2.867 241 T HA -0.108 4.238 4.350 -0.007 0.000 0.268 241 T C 1.602 176.460 174.700 0.264 0.000 1.057 241 T CA 1.305 63.536 62.100 0.218 0.000 1.136 241 T CB -0.468 68.534 68.868 0.223 0.000 0.874 241 T HN 0.712 nan 8.240 nan 0.000 0.466 242 K N -0.201 120.242 120.400 0.073 0.000 2.025 242 K HA -0.128 4.188 4.320 -0.007 0.000 0.207 242 K C 2.226 178.921 176.600 0.158 0.000 1.049 242 K CA 1.163 57.404 56.287 -0.075 0.000 0.933 242 K CB -0.428 31.743 32.500 -0.548 0.000 0.714 242 K HN 0.385 nan 8.250 nan 0.000 0.438 243 Y N 0.107 120.460 120.300 0.088 0.000 2.181 243 Y HA -0.286 4.260 4.550 -0.006 0.000 0.288 243 Y C 2.047 178.167 175.900 0.366 0.000 1.146 243 Y CA 1.856 60.075 58.100 0.197 0.000 1.164 243 Y CB -0.549 38.011 38.460 0.166 0.000 0.982 243 Y HN 0.202 nan 8.280 nan 0.000 0.515 244 Y N 0.167 120.575 120.300 0.180 0.000 2.207 244 Y HA -0.247 4.299 4.550 -0.007 0.000 0.287 244 Y C 2.443 178.499 175.900 0.259 0.000 1.156 244 Y CA 1.711 59.908 58.100 0.163 0.000 1.182 244 Y CB -0.656 37.828 38.460 0.040 0.000 0.979 244 Y HN 0.174 nan 8.280 nan 0.000 0.521 245 A N -0.773 122.248 122.820 0.334 0.000 2.067 245 A HA -0.153 4.163 4.320 -0.007 0.000 0.219 245 A C 2.309 179.964 177.584 0.120 0.000 1.158 245 A CA 1.525 53.708 52.037 0.242 0.000 0.661 245 A CB -1.158 18.012 19.000 0.284 0.000 0.801 245 A HN 0.548 nan 8.150 nan 0.000 0.452 246 S N -1.551 114.178 115.700 0.048 0.000 2.547 246 S HA 0.007 4.473 4.470 -0.007 0.000 0.235 246 S C 1.147 175.542 174.600 -0.342 0.000 0.980 246 S CA 0.838 58.946 58.200 -0.154 0.000 0.941 246 S CB -0.682 62.354 63.200 -0.273 0.000 0.763 246 S HN 0.423 nan 8.310 nan 0.000 0.532 247 F N 1.313 121.185 119.950 -0.130 0.000 2.731 247 F HA 0.427 4.950 4.527 -0.007 0.000 0.298 247 F C 1.677 177.415 175.800 -0.104 0.000 1.106 247 F CA -0.093 57.824 58.000 -0.139 0.000 1.329 247 F CB 0.392 39.284 39.000 -0.181 0.000 1.100 247 F HN 0.369 nan 8.300 nan 0.000 0.592 248 G N 1.188 110.027 108.800 0.065 0.000 4.662 248 G HA2 0.351 4.307 3.960 -0.007 0.000 0.328 248 G HA3 0.351 4.307 3.960 -0.007 0.000 0.328 248 G C -0.400 174.540 174.900 0.067 0.000 1.451 248 G CA -0.170 44.968 45.100 0.063 0.000 1.154 248 G HN -0.099 nan 8.290 nan 0.000 0.547 249 K N 1.235 121.664 120.400 0.049 0.000 2.739 249 K HA 0.295 4.611 4.320 -0.007 0.000 0.288 249 K C -0.791 175.826 176.600 0.028 0.000 1.142 249 K CA -0.173 56.148 56.287 0.056 0.000 1.060 249 K CB 0.991 33.527 32.500 0.060 0.000 1.338 249 K HN 0.501 nan 8.250 nan 0.000 0.514 250 S N 1.165 116.870 115.700 0.008 0.000 2.971 250 S HA 0.494 4.960 4.470 -0.007 0.000 0.320 250 S C -0.235 174.341 174.600 -0.040 0.000 1.111 250 S CA -1.062 57.123 58.200 -0.025 0.000 0.870 250 S CB 0.574 63.735 63.200 -0.064 0.000 1.331 250 S HN 0.434 nan 8.310 nan 0.000 0.635 251 N N 0.685 119.286 118.700 -0.166 0.000 2.508 251 N HA 0.130 4.866 4.740 -0.007 0.000 0.264 251 N C 0.850 176.151 175.510 -0.350 0.000 1.216 251 N CA -0.098 52.760 53.050 -0.320 0.000 0.943 251 N CB 0.529 38.541 38.487 -0.791 0.000 1.113 251 N HN 0.665 nan 8.380 nan 0.000 0.447 252 M N 2.358 121.881 119.600 -0.129 0.000 2.108 252 M HA -0.237 4.239 4.480 -0.007 0.000 0.261 252 M C 1.419 177.641 176.300 -0.130 0.000 1.066 252 M CA 1.750 57.097 55.300 0.078 0.000 1.107 252 M CB -0.177 32.599 32.600 0.292 0.000 1.356 252 M HN 0.697 nan 8.290 nan 0.000 0.406 253 Y N -1.247 118.830 120.300 -0.372 0.000 2.639 253 Y HA 0.063 4.608 4.550 -0.007 0.000 0.297 253 Y C 1.217 177.055 175.900 -0.103 0.000 1.151 253 Y CA 0.612 58.330 58.100 -0.637 0.000 1.335 253 Y CB -0.937 36.858 38.460 -1.108 0.000 0.994 253 Y HN 0.339 nan 8.280 nan 0.000 0.548 254 E N 0.428 120.439 120.200 -0.315 0.000 2.498 254 E HA 0.203 4.549 4.350 -0.007 0.000 0.203 254 E C -0.068 176.506 176.600 -0.045 0.000 1.013 254 E CA -0.232 56.092 56.400 -0.127 0.000 0.927 254 E CB 0.231 29.784 29.700 -0.246 0.000 1.012 254 E HN 0.463 nan 8.360 nan 0.000 0.482 255 M N 0.871 120.457 119.600 -0.024 0.000 2.235 255 M HA 0.142 4.618 4.480 -0.007 0.000 0.351 255 M C 1.256 177.495 176.300 -0.102 0.000 1.178 255 M CA 0.059 55.312 55.300 -0.078 0.000 1.143 255 M CB 1.132 33.640 32.600 -0.152 0.000 1.530 255 M HN -0.181 nan 8.290 nan 0.000 0.461 256 K N 2.151 122.460 120.400 -0.153 0.000 2.044 256 K HA -0.138 4.178 4.320 -0.007 0.000 0.210 256 K C -0.823 175.608 176.600 -0.282 0.000 1.049 256 K CA 1.701 57.902 56.287 -0.144 0.000 0.927 256 K CB -0.892 31.567 32.500 -0.068 0.000 0.713 256 K HN 0.521 nan 8.250 nan 0.000 0.443 257 P HA -0.208 nan 4.420 nan 0.000 0.220 257 P C 1.038 178.008 177.300 -0.551 0.000 1.148 257 P CA 1.033 63.606 63.100 -0.877 0.000 0.803 257 P CB -0.268 30.245 31.700 -1.978 0.000 0.782 258 W N 1.218 122.246 121.300 -0.453 0.000 2.380 258 W HA -0.135 4.522 4.660 -0.006 0.000 0.317 258 W C 1.906 178.441 176.519 0.027 0.000 1.196 258 W CA 0.947 58.296 57.345 0.006 0.000 1.307 258 W CB -0.831 28.722 29.460 0.154 0.000 1.157 258 W HN -0.192 nan 8.180 nan 0.000 0.483 259 I N 1.708 122.284 120.570 0.011 0.000 2.163 259 I HA -0.400 3.766 4.170 -0.007 0.000 0.243 259 I C 1.645 177.688 176.117 -0.124 0.000 1.085 259 I CA 1.706 62.978 61.300 -0.047 0.000 1.347 259 I CB -0.827 37.198 38.000 0.042 0.000 1.044 259 I HN -0.013 nan 8.210 nan 0.000 0.408 260 N N 0.760 119.386 118.700 -0.123 0.000 2.461 260 N HA 0.049 4.785 4.740 -0.007 0.000 0.188 260 N C 1.291 176.750 175.510 -0.085 0.000 1.134 260 N CA 1.022 54.016 53.050 -0.093 0.000 0.878 260 N CB 0.611 39.047 38.487 -0.084 0.000 0.972 260 N HN 0.524 nan 8.380 nan 0.000 0.456 261 G N 0.856 109.577 108.800 -0.131 0.000 2.141 261 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.242 261 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.242 261 G C 0.783 175.734 174.900 0.085 0.000 0.982 261 G CA 0.318 45.398 45.100 -0.034 0.000 0.662 261 G HN 0.408 nan 8.290 nan 0.000 0.527 262 E N -1.376 118.782 120.200 -0.071 0.000 2.158 262 E HA 0.020 4.366 4.350 -0.007 0.000 0.191 262 E C 0.368 177.221 176.600 0.421 0.000 0.982 262 E CA 0.605 56.921 56.400 -0.139 0.000 0.823 262 E CB 0.133 29.565 29.700 -0.447 0.000 0.766 262 E HN 0.538 nan 8.360 nan 0.000 0.468 263 W N 0.395 121.828 121.300 0.222 0.000 2.283 263 W HA 0.454 5.110 4.660 -0.007 0.000 0.317 263 W C 0.055 176.795 176.519 0.369 0.000 1.042 263 W CA -1.520 56.044 57.345 0.364 0.000 1.348 263 W CB 0.397 30.096 29.460 0.398 0.000 1.216 263 W HN -0.079 nan 8.180 nan 0.000 0.404 264 A N 2.606 125.812 122.820 0.644 0.000 2.532 264 A HA 0.635 4.951 4.320 -0.007 0.000 0.273 264 A C 0.785 178.867 177.584 0.832 0.000 1.342 264 A CA 0.420 52.842 52.037 0.642 0.000 0.929 264 A CB -0.343 19.076 19.000 0.699 0.000 1.051 264 A HN 0.635 nan 8.150 nan 0.000 0.521 265 G N -2.020 107.239 108.800 0.765 0.000 2.338 265 G HA2 0.484 4.440 3.960 -0.007 0.000 0.295 265 G HA3 0.484 4.440 3.960 -0.007 0.000 0.295 265 G C -1.045 174.209 174.900 0.590 0.000 1.461 265 G CA 0.281 45.792 45.100 0.685 0.000 0.817 265 G HN 0.659 nan 8.290 nan 0.000 0.556 266 T N -1.456 113.265 114.554 0.279 0.000 2.889 266 T HA 0.564 4.910 4.350 -0.007 0.000 0.315 266 T C -2.122 172.506 174.700 -0.119 0.000 1.291 266 T CA -0.434 61.692 62.100 0.043 0.000 1.028 266 T CB 1.649 70.391 68.868 -0.210 0.000 1.235 266 T HN 1.176 nan 8.240 nan 0.000 0.491 267 Y N 5.206 125.267 120.300 -0.398 0.000 2.587 267 Y HA 0.742 5.288 4.550 -0.007 0.000 0.328 267 Y C -0.691 174.845 175.900 -0.606 0.000 0.980 267 Y CA -0.949 56.755 58.100 -0.660 0.000 1.272 267 Y CB 0.764 38.781 38.460 -0.739 0.000 1.094 267 Y HN 0.730 nan 8.280 nan 0.000 0.503 268 M N 4.888 124.043 119.600 -0.742 0.000 2.520 268 M HA 0.423 4.899 4.480 -0.007 0.000 0.283 268 M C -1.990 173.949 176.300 -0.600 0.000 1.237 268 M CA -0.943 53.906 55.300 -0.752 0.000 0.885 268 M CB 1.555 33.778 32.600 -0.629 0.000 1.727 268 M HN 0.459 nan 8.290 nan 0.000 0.468 269 W N 4.466 125.587 121.300 -0.298 0.000 2.347 269 W HA 0.110 4.766 4.660 -0.007 0.000 0.333 269 W C 1.697 178.136 176.519 -0.134 0.000 1.383 269 W CA -0.033 57.173 57.345 -0.232 0.000 1.283 269 W CB 0.017 29.323 29.460 -0.257 0.000 1.253 269 W HN 0.771 nan 8.180 nan 0.000 0.563 270 N N 0.905 119.713 118.700 0.179 0.000 2.289 270 N HA -0.222 4.514 4.740 -0.007 0.000 0.184 270 N C 1.520 177.047 175.510 0.028 0.000 1.016 270 N CA 1.692 54.818 53.050 0.127 0.000 0.872 270 N CB -0.841 37.745 38.487 0.164 0.000 0.973 270 N HN 0.492 nan 8.380 nan 0.000 0.433 271 S N -1.372 114.347 115.700 0.032 0.000 2.474 271 S HA -0.055 4.411 4.470 -0.007 0.000 0.235 271 S C 1.441 176.003 174.600 -0.063 0.000 0.997 271 S CA 1.214 59.383 58.200 -0.051 0.000 0.949 271 S CB -0.308 62.816 63.200 -0.127 0.000 0.766 271 S HN 0.433 nan 8.310 nan 0.000 0.517 272 T N -0.157 114.387 114.554 -0.017 0.000 3.399 272 T HA 0.360 4.706 4.350 -0.007 0.000 0.305 272 T C 0.685 175.374 174.700 -0.018 0.000 0.983 272 T CA -0.320 61.766 62.100 -0.024 0.000 0.967 272 T CB -0.385 68.493 68.868 0.016 0.000 1.186 272 T HN 0.217 nan 8.240 nan 0.000 0.504 273 I N 2.347 122.860 120.570 -0.095 0.000 2.454 273 I HA -0.054 4.112 4.170 -0.007 0.000 0.254 273 I C 2.469 178.538 176.117 -0.080 0.000 1.156 273 I CA 2.027 63.212 61.300 -0.193 0.000 1.433 273 I CB -0.117 37.527 38.000 -0.593 0.000 1.082 273 I HN 0.479 nan 8.210 nan 0.000 0.432 274 T N -2.421 112.087 114.554 -0.076 0.000 2.995 274 T HA -0.196 4.150 4.350 -0.007 0.000 0.269 274 T C 1.966 176.639 174.700 -0.045 0.000 1.091 274 T CA 1.188 63.263 62.100 -0.042 0.000 1.128 274 T CB -0.500 68.337 68.868 -0.052 0.000 0.891 274 T HN 0.379 nan 8.240 nan 0.000 0.492 275 K N -0.208 120.126 120.400 -0.110 0.000 2.211 275 K HA -0.126 4.190 4.320 -0.007 0.000 0.204 275 K C 1.578 177.937 176.600 -0.402 0.000 1.047 275 K CA 1.275 57.366 56.287 -0.328 0.000 0.935 275 K CB -0.228 31.967 32.500 -0.508 0.000 0.728 275 K HN 0.536 nan 8.250 nan 0.000 0.452 276 Y N -0.192 120.031 120.300 -0.130 0.000 2.301 276 Y HA -0.077 4.469 4.550 -0.007 0.000 0.295 276 Y C 2.786 178.918 175.900 0.388 0.000 1.126 276 Y CA 1.138 59.296 58.100 0.097 0.000 1.154 276 Y CB -0.094 38.357 38.460 -0.015 0.000 1.075 276 Y HN 0.182 nan 8.280 nan 0.000 0.534 277 S N -0.336 115.569 115.700 0.343 0.000 2.402 277 S HA -0.177 4.289 4.470 -0.007 0.000 0.229 277 S C 1.413 176.122 174.600 0.180 0.000 1.021 277 S CA 1.539 59.886 58.200 0.246 0.000 0.974 277 S CB -0.451 62.813 63.200 0.106 0.000 0.800 277 S HN 0.314 nan 8.310 nan 0.000 0.484 278 D N 2.312 122.791 120.400 0.132 0.000 2.218 278 D HA -0.013 4.623 4.640 -0.007 0.000 0.204 278 D C 1.242 177.621 176.300 0.131 0.000 0.976 278 D CA 0.848 54.905 54.000 0.095 0.000 0.853 278 D CB -0.453 40.376 40.800 0.048 0.000 0.939 278 D HN 0.415 nan 8.370 nan 0.000 0.481 279 N N -0.239 118.590 118.700 0.216 0.000 2.336 279 N HA 0.074 4.810 4.740 -0.007 0.000 0.189 279 N C 0.433 176.054 175.510 0.184 0.000 1.113 279 N CA -0.012 53.180 53.050 0.237 0.000 0.858 279 N CB 0.365 39.055 38.487 0.338 0.000 0.970 279 N HN 0.230 nan 8.380 nan 0.000 0.471 280 L N 0.528 121.829 121.223 0.131 0.000 2.476 280 L HA 0.108 4.444 4.340 -0.007 0.000 0.264 280 L C 0.477 177.356 176.870 0.014 0.000 1.224 280 L CA 0.253 55.088 54.840 -0.009 0.000 0.821 280 L CB 0.234 42.272 42.059 -0.034 0.000 1.101 280 L HN -0.063 nan 8.230 nan 0.000 0.488 281 T N 2.589 117.135 114.554 -0.013 0.000 2.727 281 T HA 0.146 4.492 4.350 -0.007 0.000 0.298 281 T C 0.081 174.793 174.700 0.020 0.000 0.942 281 T CA -0.730 61.375 62.100 0.008 0.000 0.997 281 T CB 0.270 69.138 68.868 -0.000 0.000 0.917 281 T HN 0.307 nan 8.240 nan 0.000 0.487 282 K N 4.488 124.906 120.400 0.029 0.000 2.527 282 K HA 0.050 4.366 4.320 -0.007 0.000 0.278 282 K C -1.595 175.024 176.600 0.032 0.000 0.981 282 K CA -0.920 55.387 56.287 0.033 0.000 1.009 282 K CB 0.302 32.822 32.500 0.033 0.000 0.895 282 K HN 0.411 nan 8.250 nan 0.000 0.493 283 P HA 0.129 nan 4.420 nan 0.000 0.249 283 P C -0.541 176.790 177.300 0.053 0.000 1.583 283 P CA -0.173 62.953 63.100 0.042 0.000 0.988 283 P CB 0.227 31.951 31.700 0.040 0.000 1.530 284 A N 1.162 124.013 122.820 0.051 0.000 2.462 284 A HA 0.377 4.693 4.320 -0.007 0.000 0.243 284 A C 0.426 178.051 177.584 0.069 0.000 1.076 284 A CA 0.256 52.333 52.037 0.065 0.000 0.773 284 A CB 0.398 19.427 19.000 0.047 0.000 1.010 284 A HN 0.020 nan 8.150 nan 0.000 0.493 285 K N 1.593 122.050 120.400 0.095 0.000 2.385 285 K HA 0.468 4.784 4.320 -0.007 0.000 0.248 285 K C -1.151 175.524 176.600 0.125 0.000 0.955 285 K CA -0.591 55.755 56.287 0.098 0.000 0.816 285 K CB 2.050 34.607 32.500 0.095 0.000 1.250 285 K HN 0.653 nan 8.250 nan 0.000 0.434 286 L N 1.970 123.268 121.223 0.124 0.000 2.290 286 L HA 0.318 4.654 4.340 -0.007 0.000 0.284 286 L C -0.097 176.868 176.870 0.158 0.000 1.078 286 L CA -0.677 54.257 54.840 0.158 0.000 0.815 286 L CB 1.315 43.466 42.059 0.153 0.000 1.162 286 L HN 0.189 nan 8.230 nan 0.000 0.435 287 V N 5.413 125.425 119.914 0.164 0.000 2.680 287 V HA 0.357 4.473 4.120 -0.007 0.000 0.309 287 V C -0.332 175.807 176.094 0.076 0.000 1.052 287 V CA -0.894 61.478 62.300 0.120 0.000 0.908 287 V CB 2.316 34.184 31.823 0.074 0.000 1.001 287 V HN 0.554 nan 8.190 nan 0.000 0.431 288 L N 6.264 127.525 121.223 0.062 0.000 2.455 288 L HA 0.622 4.958 4.340 -0.007 0.000 0.272 288 L C 0.587 177.315 176.870 -0.237 0.000 1.174 288 L CA 1.154 55.881 54.840 -0.188 0.000 0.869 288 L CB 0.526 42.515 42.059 -0.118 0.000 1.130 288 L HN 0.753 nan 8.230 nan 0.000 0.474 289 G N 4.526 113.137 108.800 -0.314 0.000 2.491 289 G HA2 0.617 4.573 3.960 -0.007 0.000 0.327 289 G HA3 0.617 4.573 3.960 -0.007 0.000 0.327 289 G C -2.774 172.091 174.900 -0.059 0.000 1.189 289 G CA -1.409 43.616 45.100 -0.124 0.000 0.956 289 G HN 0.586 nan 8.290 nan 0.000 0.491 290 P HA 0.111 nan 4.420 nan 0.000 0.270 290 P C -1.266 176.016 177.300 -0.030 0.000 1.223 290 P CA -0.027 63.061 63.100 -0.020 0.000 0.785 290 P CB 0.408 32.077 31.700 -0.053 0.000 0.923 291 Y N 2.821 123.075 120.300 -0.077 0.000 2.353 291 Y HA 0.326 4.872 4.550 -0.007 0.000 0.340 291 Y C -1.977 173.814 175.900 -0.182 0.000 0.972 291 Y CA -2.473 55.594 58.100 -0.055 0.000 1.157 291 Y CB 0.833 39.292 38.460 -0.002 0.000 1.157 291 Y HN 0.302 nan 8.280 nan 0.000 0.495 292 P HA 0.074 nan 4.420 nan 0.000 0.267 292 P C -0.886 176.271 177.300 -0.238 0.000 1.205 292 P CA 0.227 62.936 63.100 -0.652 0.000 0.765 292 P CB 0.702 31.459 31.700 -1.571 0.000 0.828 293 M N 3.236 122.828 119.600 -0.013 0.000 2.263 293 M HA 0.326 4.802 4.480 -0.007 0.000 0.295 293 M C -0.111 176.322 176.300 0.221 0.000 1.028 293 M CA -0.867 54.551 55.300 0.197 0.000 0.921 293 M CB 1.764 34.442 32.600 0.130 0.000 1.601 293 M HN 0.249 nan 8.290 nan 0.000 0.440 294 L N 4.964 126.367 121.223 0.300 0.000 2.453 294 L HA 0.173 4.509 4.340 -0.007 0.000 0.272 294 L C -1.749 175.162 176.870 0.069 0.000 1.182 294 L CA -1.500 53.441 54.840 0.168 0.000 0.858 294 L CB 0.084 42.146 42.059 0.005 0.000 1.120 294 L HN 0.324 nan 8.230 nan 0.000 0.474 295 P HA 0.013 nan 4.420 nan 0.000 0.262 295 P C 0.709 178.003 177.300 -0.010 0.000 1.182 295 P CA 0.773 63.883 63.100 0.017 0.000 0.761 295 P CB 0.653 32.361 31.700 0.013 0.000 0.795 296 G N 1.986 110.780 108.800 -0.011 0.000 2.176 296 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.253 296 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.253 296 G C 0.443 175.322 174.900 -0.035 0.000 0.979 296 G CA -0.062 45.022 45.100 -0.026 0.000 0.641 296 G HN 0.855 nan 8.290 nan 0.000 0.530 297 A N 0.021 122.826 122.820 -0.026 0.000 2.477 297 A HA 0.626 4.942 4.320 -0.007 0.000 0.246 297 A C 1.174 178.750 177.584 -0.014 0.000 1.078 297 A CA 1.145 53.164 52.037 -0.029 0.000 0.770 297 A CB 0.294 19.297 19.000 0.005 0.000 1.011 297 A HN 0.403 nan 8.150 nan 0.000 0.494 298 K N 0.310 120.698 120.400 -0.020 0.000 2.361 298 K HA 0.082 4.398 4.320 -0.007 0.000 0.194 298 K C -0.302 176.292 176.600 -0.010 0.000 1.032 298 K CA 0.398 56.676 56.287 -0.015 0.000 1.048 298 K CB 0.412 32.902 32.500 -0.016 0.000 0.842 298 K HN 0.785 nan 8.250 nan 0.000 0.526 299 D N -1.041 119.360 120.400 0.002 0.000 2.977 299 D HA 0.191 4.827 4.640 -0.007 0.000 0.220 299 D C -0.326 175.999 176.300 0.042 0.000 1.267 299 D CA -0.164 53.844 54.000 0.013 0.000 0.884 299 D CB 1.995 42.804 40.800 0.015 0.000 1.667 299 D HN -0.023 nan 8.370 nan 0.000 0.536 300 A N 1.847 124.691 122.820 0.041 0.000 2.121 300 A HA 0.269 4.585 4.320 -0.007 0.000 0.218 300 A C 1.482 179.151 177.584 0.141 0.000 1.154 300 A CA 1.331 53.409 52.037 0.067 0.000 0.679 300 A CB -0.488 18.445 19.000 -0.111 0.000 0.795 300 A HN 1.155 nan 8.150 nan 0.000 0.458 301 G N -0.629 108.233 108.800 0.103 0.000 2.295 301 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.287 301 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.287 301 G C -0.000 175.002 174.900 0.170 0.000 1.055 301 G CA 0.366 45.543 45.100 0.129 0.000 0.922 301 G HN 0.499 nan 8.290 nan 0.000 0.503 302 L N -0.786 120.503 121.223 0.110 0.000 2.439 302 L HA 0.347 4.683 4.340 -0.007 0.000 0.269 302 L C 1.132 178.174 176.870 0.287 0.000 1.179 302 L CA -0.577 54.349 54.840 0.144 0.000 0.828 302 L CB 0.763 42.821 42.059 -0.002 0.000 1.106 302 L HN 0.257 nan 8.230 nan 0.000 0.467 303 F N 3.817 123.867 119.950 0.167 0.000 2.451 303 F HA 0.238 4.761 4.527 -0.007 0.000 0.356 303 F C -0.445 175.511 175.800 0.259 0.000 1.178 303 F CA -0.831 57.304 58.000 0.225 0.000 1.210 303 F CB 0.253 39.448 39.000 0.325 0.000 1.504 303 F HN 0.272 nan 8.300 nan 0.000 0.598 304 F N 7.576 127.721 119.950 0.324 0.000 2.458 304 F HA 0.530 5.054 4.527 -0.006 0.000 0.336 304 F C -1.117 174.630 175.800 -0.088 0.000 1.114 304 F CA -0.574 57.457 58.000 0.053 0.000 0.987 304 F CB 0.902 39.879 39.000 -0.039 0.000 1.130 304 F HN 0.448 nan 8.300 nan 0.000 0.458 305 K N 4.598 124.418 120.400 -0.967 0.000 2.615 305 K HA 0.558 4.874 4.320 -0.007 0.000 0.291 305 K C -3.354 172.648 176.600 -0.996 0.000 1.017 305 K CA -2.219 53.430 56.287 -1.064 0.000 0.882 305 K CB 1.230 33.064 32.500 -1.110 0.000 1.522 305 K HN 0.166 nan 8.250 nan 0.000 0.412 306 P HA -0.025 nan 4.420 nan 0.000 0.264 306 P C -0.043 176.937 177.300 -0.533 0.000 1.193 306 P CA 0.162 62.928 63.100 -0.557 0.000 0.763 306 P CB 0.999 32.473 31.700 -0.377 0.000 0.810 307 A N 4.264 126.804 122.820 -0.466 0.000 1.873 307 A HA -0.104 4.212 4.320 -0.007 0.000 0.215 307 A C 0.763 178.113 177.584 -0.390 0.000 1.186 307 A CA 1.566 53.304 52.037 -0.498 0.000 0.616 307 A CB -0.520 18.247 19.000 -0.388 0.000 0.823 307 A HN 0.717 nan 8.150 nan 0.000 0.442 308 Q N -3.355 116.272 119.800 -0.288 0.000 2.829 308 Q HA 0.702 5.038 4.340 -0.007 0.000 0.296 308 Q C -1.493 174.380 176.000 -0.212 0.000 0.893 308 Q CA -0.803 54.872 55.803 -0.213 0.000 0.772 308 Q CB 0.901 29.487 28.738 -0.253 0.000 1.489 308 Q HN 0.248 nan 8.270 nan 0.000 0.420 309 M N 0.880 120.365 119.600 -0.191 0.000 2.658 309 M HA 0.580 5.056 4.480 -0.007 0.000 0.295 309 M C -1.297 174.885 176.300 -0.197 0.000 1.248 309 M CA -0.827 54.352 55.300 -0.202 0.000 0.843 309 M CB 2.522 35.006 32.600 -0.194 0.000 1.749 309 M HN 0.495 nan 8.290 nan 0.000 0.464 310 L N 0.965 122.065 121.223 -0.206 0.000 2.296 310 L HA 0.597 4.933 4.340 -0.007 0.000 0.286 310 L C -0.594 176.169 176.870 -0.179 0.000 1.023 310 L CA -0.351 54.389 54.840 -0.167 0.000 0.812 310 L CB 1.781 43.746 42.059 -0.157 0.000 1.223 310 L HN 0.693 nan 8.230 nan 0.000 0.421 311 S N 3.188 118.793 115.700 -0.159 0.000 2.600 311 S HA 0.680 5.147 4.470 -0.007 0.000 0.300 311 S C -0.465 174.116 174.600 -0.033 0.000 1.087 311 S CA -0.606 57.487 58.200 -0.177 0.000 0.965 311 S CB 2.314 65.210 63.200 -0.507 0.000 1.089 311 S HN 0.345 nan 8.310 nan 0.000 0.496 312 I N 1.524 122.129 120.570 0.058 0.000 2.412 312 I HA 0.405 4.571 4.170 -0.007 0.000 0.296 312 I C 0.977 177.240 176.117 0.243 0.000 0.987 312 I CA -0.782 60.578 61.300 0.101 0.000 1.180 312 I CB 1.315 39.329 38.000 0.024 0.000 1.340 312 I HN 0.766 nan 8.210 nan 0.000 0.455 313 G N 4.039 112.947 108.800 0.178 0.000 2.265 313 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.240 313 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.240 313 G C 0.864 175.881 174.900 0.194 0.000 1.270 313 G CA -0.164 45.043 45.100 0.179 0.000 0.901 313 G HN 0.869 nan 8.290 nan 0.000 0.507 314 K N 1.136 121.638 120.400 0.169 0.000 2.127 314 K HA -0.132 4.184 4.320 -0.007 0.000 0.208 314 K C 1.608 178.322 176.600 0.190 0.000 1.047 314 K CA 1.753 58.143 56.287 0.172 0.000 0.927 314 K CB -0.019 32.490 32.500 0.015 0.000 0.716 314 K HN 0.395 nan 8.250 nan 0.000 0.450 315 S N 0.281 116.037 115.700 0.094 0.000 2.663 315 S HA 0.029 4.495 4.470 -0.007 0.000 0.243 315 S C -0.275 174.332 174.600 0.011 0.000 1.009 315 S CA -0.321 57.912 58.200 0.055 0.000 0.988 315 S CB 0.825 64.031 63.200 0.011 0.000 0.896 315 S HN 0.368 nan 8.310 nan 0.000 0.502 316 T N 1.863 116.416 114.554 -0.001 0.000 2.933 316 T HA 0.025 4.371 4.350 -0.007 0.000 0.306 316 T C 1.022 175.634 174.700 -0.146 0.000 1.045 316 T CA 0.567 62.622 62.100 -0.075 0.000 1.143 316 T CB 0.339 69.144 68.868 -0.104 0.000 1.003 316 T HN 0.262 nan 8.240 nan 0.000 0.540 317 K N 2.400 122.640 120.400 -0.268 0.000 2.459 317 K HA 0.032 4.348 4.320 -0.007 0.000 0.193 317 K C 0.217 176.423 176.600 -0.657 0.000 1.030 317 K CA 0.464 56.473 56.287 -0.463 0.000 1.026 317 K CB 0.160 32.308 32.500 -0.587 0.000 0.809 317 K HN 0.625 nan 8.250 nan 0.000 0.504 318 H N -0.071 118.960 119.070 -0.065 0.000 2.439 318 H HA 0.135 4.687 4.556 -0.007 0.000 0.230 318 H C -2.136 173.108 175.328 -0.140 0.000 1.420 318 H CA -1.828 54.177 56.048 -0.072 0.000 1.305 318 H CB 0.788 30.527 29.762 -0.038 0.000 1.667 318 H HN 0.031 nan 8.280 nan 0.000 0.515 319 P HA -0.142 nan 4.420 nan 0.000 0.217 319 P C 1.316 178.516 177.300 -0.168 0.000 1.150 319 P CA 1.095 63.961 63.100 -0.389 0.000 0.832 319 P CB 0.654 31.919 31.700 -0.725 0.000 0.787 320 Q N 0.101 119.869 119.800 -0.053 0.000 2.046 320 Q HA -0.174 4.162 4.340 -0.007 0.000 0.200 320 Q C 2.210 178.217 176.000 0.012 0.000 0.975 320 Q CA 1.511 57.317 55.803 0.005 0.000 0.836 320 Q CB -0.435 28.325 28.738 0.037 0.000 0.896 320 Q HN 0.284 nan 8.270 nan 0.000 0.428 321 E N 0.245 120.460 120.200 0.025 0.000 2.106 321 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 321 E C 2.077 178.683 176.600 0.010 0.000 0.984 321 E CA 1.098 57.514 56.400 0.027 0.000 0.806 321 E CB -0.010 29.700 29.700 0.015 0.000 0.750 321 E HN 0.118 nan 8.360 nan 0.000 0.458 322 S N 0.411 116.101 115.700 -0.017 0.000 2.368 322 S HA -0.159 4.307 4.470 -0.007 0.000 0.225 322 S C 2.081 176.639 174.600 -0.070 0.000 1.030 322 S CA 0.988 59.153 58.200 -0.058 0.000 0.999 322 S CB -0.322 62.835 63.200 -0.072 0.000 0.844 322 S HN 0.423 nan 8.310 nan 0.000 0.459 323 A N 1.583 124.375 122.820 -0.047 0.000 1.902 323 A HA -0.061 4.255 4.320 -0.007 0.000 0.217 323 A C 2.138 179.729 177.584 0.011 0.000 1.181 323 A CA 1.432 53.460 52.037 -0.015 0.000 0.623 323 A CB -0.644 18.365 19.000 0.014 0.000 0.818 323 A HN 0.470 nan 8.150 nan 0.000 0.443 324 M N -1.226 118.392 119.600 0.030 0.000 2.080 324 M HA -0.165 4.311 4.480 -0.007 0.000 0.260 324 M C 2.201 178.543 176.300 0.069 0.000 1.068 324 M CA 1.702 57.056 55.300 0.090 0.000 1.109 324 M CB -0.488 32.165 32.600 0.088 0.000 1.342 324 M HN 0.474 nan 8.290 nan 0.000 0.405 325 L N 0.824 121.938 121.223 -0.182 0.000 2.017 325 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 325 L C 2.137 178.870 176.870 -0.229 0.000 1.073 325 L CA 1.821 56.301 54.840 -0.600 0.000 0.745 325 L CB -0.503 41.115 42.059 -0.736 0.000 0.894 325 L HN 0.226 nan 8.230 nan 0.000 0.432 326 I N -0.241 120.252 120.570 -0.128 0.000 2.163 326 I HA -0.336 3.830 4.170 -0.007 0.000 0.243 326 I C 2.455 178.572 176.117 -0.000 0.000 1.085 326 I CA 1.757 63.013 61.300 -0.075 0.000 1.347 326 I CB -0.619 37.335 38.000 -0.077 0.000 1.044 326 I HN 0.496 nan 8.210 nan 0.000 0.408 327 N N 0.865 119.597 118.700 0.054 0.000 2.166 327 N HA -0.234 4.502 4.740 -0.007 0.000 0.186 327 N C 2.080 177.667 175.510 0.128 0.000 1.019 327 N CA 1.345 54.460 53.050 0.109 0.000 0.856 327 N CB -0.031 38.535 38.487 0.132 0.000 0.993 327 N HN 0.264 nan 8.380 nan 0.000 0.426 328 F N 1.869 121.838 119.950 0.033 0.000 2.102 328 F HA -0.079 4.444 4.527 -0.007 0.000 0.298 328 F C 2.130 177.932 175.800 0.004 0.000 1.105 328 F CA 1.137 59.183 58.000 0.077 0.000 1.239 328 F CB -0.340 38.791 39.000 0.218 0.000 0.991 328 F HN -0.030 nan 8.300 nan 0.000 0.474 329 L N -0.216 121.002 121.223 -0.007 0.000 2.141 329 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 329 L C 2.074 178.846 176.870 -0.164 0.000 1.094 329 L CA 0.991 55.750 54.840 -0.136 0.000 0.763 329 L CB -0.514 41.483 42.059 -0.103 0.000 0.908 329 L HN 0.275 nan 8.230 nan 0.000 0.437 330 L N -1.602 119.573 121.223 -0.080 0.000 2.575 330 L HA 0.136 4.472 4.340 -0.007 0.000 0.228 330 L C 1.527 178.383 176.870 -0.023 0.000 1.075 330 L CA 0.128 54.963 54.840 -0.008 0.000 0.867 330 L CB 0.010 42.150 42.059 0.134 0.000 1.097 330 L HN 0.243 nan 8.230 nan 0.000 0.485 331 N N -0.833 117.838 118.700 -0.049 0.000 2.419 331 N HA 0.023 4.759 4.740 -0.007 0.000 0.216 331 N C 0.796 176.241 175.510 -0.109 0.000 1.118 331 N CA 0.331 53.339 53.050 -0.071 0.000 0.850 331 N CB 0.516 38.997 38.487 -0.011 0.000 1.292 331 N HN 0.094 nan 8.380 nan 0.000 0.467 332 S N 1.041 116.648 115.700 -0.155 0.000 2.572 332 S HA 0.169 4.635 4.470 -0.007 0.000 0.279 332 S C 1.200 175.669 174.600 -0.219 0.000 1.341 332 S CA -0.187 57.910 58.200 -0.172 0.000 1.043 332 S CB 1.557 64.620 63.200 -0.229 0.000 0.887 332 S HN 0.050 nan 8.310 nan 0.000 0.516 333 K N 1.787 122.108 120.400 -0.130 0.000 2.032 333 K HA -0.154 4.162 4.320 -0.007 0.000 0.209 333 K C 2.218 178.728 176.600 -0.151 0.000 1.048 333 K CA 2.118 58.337 56.287 -0.114 0.000 0.927 333 K CB -0.185 32.280 32.500 -0.059 0.000 0.712 333 K HN 0.745 nan 8.250 nan 0.000 0.441 334 E N -0.238 119.866 120.200 -0.160 0.000 2.072 334 E HA -0.119 4.227 4.350 -0.007 0.000 0.191 334 E C 2.269 178.689 176.600 -0.301 0.000 0.985 334 E CA 1.065 57.388 56.400 -0.129 0.000 0.801 334 E CB -0.142 29.604 29.700 0.076 0.000 0.750 334 E HN 0.470 nan 8.360 nan 0.000 0.452 335 G N 1.251 109.582 108.800 -0.781 0.000 2.404 335 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.215 335 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.215 335 G C 1.786 176.456 174.900 -0.383 0.000 1.174 335 G CA 0.644 45.236 45.100 -0.847 0.000 0.780 335 G HN 0.103 nan 8.290 nan 0.000 0.537 336 V N 0.800 120.523 119.914 -0.319 0.000 2.295 336 V HA -0.197 3.919 4.120 -0.007 0.000 0.246 336 V C 2.608 178.609 176.094 -0.154 0.000 1.049 336 V CA 2.357 64.537 62.300 -0.201 0.000 1.024 336 V CB -0.405 31.318 31.823 -0.166 0.000 0.648 336 V HN 0.608 nan 8.190 nan 0.000 0.447 337 E N 0.189 120.305 120.200 -0.140 0.000 2.085 337 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 337 E C 2.214 178.764 176.600 -0.084 0.000 0.994 337 E CA 1.526 57.869 56.400 -0.095 0.000 0.801 337 E CB -0.259 29.398 29.700 -0.071 0.000 0.743 337 E HN 0.567 nan 8.360 nan 0.000 0.453 338 A N 0.512 123.278 122.820 -0.090 0.000 1.877 338 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 338 A C 2.075 179.604 177.584 -0.091 0.000 1.186 338 A CA 1.172 53.170 52.037 -0.065 0.000 0.620 338 A CB -0.532 18.450 19.000 -0.030 0.000 0.822 338 A HN 0.310 nan 8.150 nan 0.000 0.443 339 L N -1.105 120.042 121.223 -0.127 0.000 2.217 339 L HA 0.152 4.488 4.340 -0.007 0.000 0.211 339 L C 1.981 178.772 176.870 -0.131 0.000 1.107 339 L CA 1.318 56.067 54.840 -0.152 0.000 0.783 339 L CB -1.182 40.766 42.059 -0.185 0.000 0.919 339 L HN 0.672 nan 8.230 nan 0.000 0.442 340 G N -0.227 108.506 108.800 -0.111 0.000 2.634 340 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.309 340 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.309 340 G C 0.687 175.528 174.900 -0.098 0.000 1.265 340 G CA 0.507 45.552 45.100 -0.093 0.000 0.998 340 G HN 0.250 nan 8.290 nan 0.000 0.551 341 L N 1.074 122.244 121.223 -0.088 0.000 2.818 341 L HA 0.255 4.591 4.340 -0.007 0.000 0.243 341 L C 1.962 178.770 176.870 -0.103 0.000 1.185 341 L CA -0.103 54.685 54.840 -0.088 0.000 0.988 341 L CB 0.308 42.327 42.059 -0.067 0.000 1.292 341 L HN 0.419 nan 8.230 nan 0.000 0.519 342 E N 1.143 121.270 120.200 -0.121 0.000 2.401 342 E HA -0.102 4.244 4.350 -0.007 0.000 0.199 342 E C 1.235 177.739 176.600 -0.161 0.000 1.023 342 E CA 0.829 57.147 56.400 -0.135 0.000 0.859 342 E CB 0.157 29.768 29.700 -0.148 0.000 0.780 342 E HN 0.492 nan 8.360 nan 0.000 0.523 343 R N -0.451 119.948 120.500 -0.170 0.000 2.546 343 R HA 0.280 4.616 4.340 -0.007 0.000 0.320 343 R C 0.650 176.855 176.300 -0.158 0.000 1.021 343 R CA 0.351 56.335 56.100 -0.193 0.000 1.088 343 R CB 1.092 31.250 30.300 -0.236 0.000 1.278 343 R HN 0.085 nan 8.270 nan 0.000 0.557 344 G N 0.459 109.186 108.800 -0.121 0.000 2.610 344 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.304 344 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.304 344 G C -0.650 174.201 174.900 -0.081 0.000 1.309 344 G CA -0.863 44.181 45.100 -0.093 0.000 0.906 344 G HN -0.019 nan 8.290 nan 0.000 0.521 345 V N 2.939 122.816 119.914 -0.061 0.000 2.439 345 V HA 0.359 4.475 4.120 -0.007 0.000 0.271 345 V C -1.396 174.666 176.094 -0.054 0.000 1.040 345 V CA -0.415 61.855 62.300 -0.050 0.000 1.002 345 V CB 1.033 32.838 31.823 -0.030 0.000 1.000 345 V HN 0.601 nan 8.190 nan 0.000 0.477 346 P HA 0.111 nan 4.420 nan 0.000 0.266 346 P C 0.876 178.155 177.300 -0.035 0.000 1.195 346 P CA 0.075 63.145 63.100 -0.050 0.000 0.768 346 P CB 0.610 32.270 31.700 -0.067 0.000 0.838 347 L N 1.039 122.270 121.223 0.012 0.000 2.156 347 L HA -0.051 4.285 4.340 -0.007 0.000 0.208 347 L C 1.342 178.157 176.870 -0.092 0.000 1.095 347 L CA 0.810 55.670 54.840 0.032 0.000 0.770 347 L CB -0.456 41.696 42.059 0.155 0.000 0.914 347 L HN 0.411 nan 8.230 nan 0.000 0.439 348 S N 0.416 115.993 115.700 -0.205 0.000 2.544 348 S HA 0.105 4.571 4.470 -0.007 0.000 0.290 348 S C 1.307 175.701 174.600 -0.343 0.000 1.276 348 S CA 0.131 57.963 58.200 -0.613 0.000 1.075 348 S CB 1.347 64.244 63.200 -0.504 0.000 0.849 348 S HN 0.287 nan 8.310 nan 0.000 0.494 349 A N 4.789 127.406 122.820 -0.339 0.000 1.883 349 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 349 A C 2.420 179.909 177.584 -0.159 0.000 1.186 349 A CA 2.325 54.246 52.037 -0.193 0.000 0.624 349 A CB -1.710 17.194 19.000 -0.159 0.000 0.822 349 A HN 0.944 nan 8.150 nan 0.000 0.444 350 T N -0.777 113.669 114.554 -0.180 0.000 2.746 350 T HA -0.008 4.338 4.350 -0.007 0.000 0.267 350 T C 1.969 176.594 174.700 -0.124 0.000 1.039 350 T CA 2.088 64.108 62.100 -0.133 0.000 1.142 350 T CB -0.473 68.321 68.868 -0.123 0.000 0.866 350 T HN 0.551 nan 8.240 nan 0.000 0.444 351 A N 0.430 123.161 122.820 -0.149 0.000 1.873 351 A HA 0.035 4.351 4.320 -0.007 0.000 0.215 351 A C 2.598 180.121 177.584 -0.102 0.000 1.186 351 A CA 1.739 53.702 52.037 -0.124 0.000 0.616 351 A CB -1.252 17.671 19.000 -0.127 0.000 0.823 351 A HN 0.437 nan 8.150 nan 0.000 0.442 352 V N -0.143 119.710 119.914 -0.102 0.000 2.427 352 V HA -0.180 3.936 4.120 -0.007 0.000 0.248 352 V C 2.575 178.629 176.094 -0.066 0.000 1.051 352 V CA 2.845 65.099 62.300 -0.077 0.000 1.048 352 V CB -0.802 30.979 31.823 -0.070 0.000 0.666 352 V HN 0.648 nan 8.190 nan 0.000 0.456 353 T N -0.508 114.004 114.554 -0.071 0.000 2.746 353 T HA -0.264 4.082 4.350 -0.007 0.000 0.267 353 T C 1.787 176.454 174.700 -0.054 0.000 1.039 353 T CA 2.003 64.068 62.100 -0.058 0.000 1.142 353 T CB -0.267 68.566 68.868 -0.059 0.000 0.866 353 T HN 0.606 nan 8.240 nan 0.000 0.444 354 Q N 0.271 120.033 119.800 -0.063 0.000 2.096 354 Q HA -0.061 4.275 4.340 -0.007 0.000 0.204 354 Q C 2.200 178.167 176.000 -0.054 0.000 0.982 354 Q CA 1.235 57.002 55.803 -0.060 0.000 0.850 354 Q CB -0.222 28.473 28.738 -0.072 0.000 0.901 354 Q HN 0.490 nan 8.270 nan 0.000 0.422 355 L N -0.355 120.833 121.223 -0.058 0.000 2.240 355 L HA -0.066 4.270 4.340 -0.007 0.000 0.211 355 L C 2.495 179.340 176.870 -0.041 0.000 1.106 355 L CA 0.568 55.377 54.840 -0.052 0.000 0.793 355 L CB -0.220 41.804 42.059 -0.059 0.000 0.927 355 L HN 0.176 nan 8.230 nan 0.000 0.446 356 R N 0.174 120.650 120.500 -0.040 0.000 2.075 356 R HA -0.074 4.262 4.340 -0.007 0.000 0.232 356 R C 2.458 178.741 176.300 -0.028 0.000 1.126 356 R CA 1.281 57.363 56.100 -0.031 0.000 0.963 356 R CB -0.399 29.883 30.300 -0.030 0.000 0.858 356 R HN 0.284 nan 8.270 nan 0.000 0.435 357 A N 1.119 123.920 122.820 -0.031 0.000 1.972 357 A HA -0.159 4.157 4.320 -0.007 0.000 0.219 357 A C 2.096 179.665 177.584 -0.025 0.000 1.169 357 A CA 1.863 53.883 52.037 -0.027 0.000 0.635 357 A CB -0.422 18.560 19.000 -0.030 0.000 0.810 357 A HN 0.429 nan 8.150 nan 0.000 0.446 358 S N -1.791 113.892 115.700 -0.029 0.000 2.603 358 S HA 0.352 4.818 4.470 -0.007 0.000 0.220 358 S C 1.416 176.002 174.600 -0.023 0.000 0.967 358 S CA 1.051 59.236 58.200 -0.027 0.000 0.920 358 S CB -0.439 62.742 63.200 -0.032 0.000 0.773 358 S HN 1.930 nan 8.310 nan 0.000 0.529 359 G N 0.371 109.158 108.800 -0.022 0.000 2.155 359 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.257 359 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.257 359 G C 0.632 175.521 174.900 -0.018 0.000 0.983 359 G CA 0.322 45.412 45.100 -0.017 0.000 0.676 359 G HN 0.571 nan 8.290 nan 0.000 0.528 360 V N 0.114 120.013 119.914 -0.025 0.000 2.488 360 V HA 0.183 4.299 4.120 -0.007 0.000 0.246 360 V C 1.731 177.809 176.094 -0.026 0.000 1.046 360 V CA 1.527 63.811 62.300 -0.027 0.000 1.053 360 V CB -0.048 31.753 31.823 -0.036 0.000 0.679 360 V HN 0.485 nan 8.190 nan 0.000 0.458 361 I N 1.282 121.836 120.570 -0.027 0.000 2.337 361 I HA 0.212 4.378 4.170 -0.007 0.000 0.291 361 I C -0.027 176.081 176.117 -0.015 0.000 1.046 361 I CA 0.301 61.587 61.300 -0.023 0.000 1.324 361 I CB 0.499 38.482 38.000 -0.027 0.000 1.409 361 I HN 0.127 nan 8.210 nan 0.000 0.494 362 K N 5.222 125.616 120.400 -0.009 0.000 2.376 362 K HA 0.257 4.573 4.320 -0.007 0.000 0.257 362 K C -0.207 176.394 176.600 0.003 0.000 0.939 362 K CA -0.794 55.492 56.287 -0.003 0.000 0.809 362 K CB 2.032 34.533 32.500 0.001 0.000 1.121 362 K HN 0.372 nan 8.250 nan 0.000 0.425 363 D N 1.941 122.342 120.400 0.003 0.000 2.218 363 D HA -0.180 4.456 4.640 -0.007 0.000 0.204 363 D C 1.453 177.762 176.300 0.015 0.000 0.976 363 D CA 1.229 55.233 54.000 0.007 0.000 0.853 363 D CB 0.393 41.195 40.800 0.003 0.000 0.939 363 D HN 0.624 nan 8.370 nan 0.000 0.481 364 E N 0.871 121.082 120.200 0.017 0.000 2.481 364 E HA -0.101 4.245 4.350 -0.007 0.000 0.195 364 E C 0.149 176.770 176.600 0.035 0.000 1.047 364 E CA 0.059 56.475 56.400 0.026 0.000 0.867 364 E CB -0.152 29.563 29.700 0.025 0.000 0.858 364 E HN 0.107 nan 8.360 nan 0.000 0.513 365 D N 2.115 122.533 120.400 0.029 0.000 2.351 365 D HA 0.063 4.699 4.640 -0.007 0.000 0.251 365 D C -1.709 174.624 176.300 0.056 0.000 1.137 365 D CA -2.502 51.517 54.000 0.032 0.000 0.879 365 D CB 1.760 42.568 40.800 0.014 0.000 1.181 365 D HN -0.218 nan 8.370 nan 0.000 0.448 366 P HA -0.137 nan 4.420 nan 0.000 0.218 366 P C 1.351 178.772 177.300 0.202 0.000 1.148 366 P CA 1.005 64.209 63.100 0.172 0.000 0.822 366 P CB 0.189 31.978 31.700 0.149 0.000 0.784 367 S N -1.150 114.591 115.700 0.068 0.000 2.383 367 S HA -0.090 4.376 4.470 -0.007 0.000 0.227 367 S C 1.834 176.476 174.600 0.070 0.000 1.026 367 S CA 1.166 59.403 58.200 0.061 0.000 0.981 367 S CB -0.944 62.246 63.200 -0.017 0.000 0.818 367 S HN -0.128 nan 8.310 nan 0.000 0.472 368 V N 1.912 121.852 119.914 0.044 0.000 2.407 368 V HA 0.025 4.141 4.120 -0.007 0.000 0.245 368 V C 2.905 179.019 176.094 0.033 0.000 1.041 368 V CA 1.531 63.847 62.300 0.027 0.000 1.040 368 V CB -1.266 30.564 31.823 0.012 0.000 0.671 368 V HN 0.586 nan 8.190 nan 0.000 0.455 369 A N 0.675 123.523 122.820 0.047 0.000 1.933 369 A HA -0.071 4.245 4.320 -0.007 0.000 0.218 369 A C 2.393 179.988 177.584 0.018 0.000 1.175 369 A CA 1.867 53.923 52.037 0.032 0.000 0.628 369 A CB -1.163 17.862 19.000 0.041 0.000 0.814 369 A HN 0.520 nan 8.150 nan 0.000 0.444 370 G N -0.193 108.640 108.800 0.054 0.000 2.418 370 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.217 370 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.217 370 G C 1.477 176.373 174.900 -0.008 0.000 1.158 370 G CA 1.217 46.321 45.100 0.007 0.000 0.771 370 G HN 0.463 nan 8.290 nan 0.000 0.545 371 L N 1.282 122.519 121.223 0.023 0.000 2.017 371 L HA 0.006 4.342 4.340 -0.007 0.000 0.208 371 L C 2.327 179.176 176.870 -0.035 0.000 1.073 371 L CA 1.798 56.643 54.840 0.008 0.000 0.745 371 L CB -0.680 41.396 42.059 0.029 0.000 0.894 371 L HN 0.083 nan 8.230 nan 0.000 0.432 372 N N -0.594 118.091 118.700 -0.025 0.000 2.120 372 N HA -0.238 4.498 4.740 -0.007 0.000 0.188 372 N C 1.875 177.349 175.510 -0.060 0.000 1.024 372 N CA 1.863 54.891 53.050 -0.037 0.000 0.852 372 N CB -0.446 38.030 38.487 -0.019 0.000 1.003 372 N HN 0.506 nan 8.380 nan 0.000 0.424 373 M N 0.708 120.272 119.600 -0.060 0.000 2.086 373 M HA -0.099 4.377 4.480 -0.007 0.000 0.261 373 M C 1.935 178.160 176.300 -0.125 0.000 1.067 373 M CA 1.598 56.855 55.300 -0.071 0.000 1.116 373 M CB -0.110 32.456 32.600 -0.057 0.000 1.348 373 M HN 0.127 nan 8.290 nan 0.000 0.407 374 A N 1.003 123.722 122.820 -0.169 0.000 1.908 374 A HA -0.166 4.150 4.320 -0.007 0.000 0.218 374 A C 2.017 179.332 177.584 -0.447 0.000 1.181 374 A CA 1.726 53.581 52.037 -0.303 0.000 0.627 374 A CB -1.124 17.718 19.000 -0.264 0.000 0.818 374 A HN 0.650 nan 8.150 nan 0.000 0.445 375 L N -1.056 119.963 121.223 -0.339 0.000 2.141 375 L HA -0.153 4.183 4.340 -0.007 0.000 0.209 375 L C 2.527 179.361 176.870 -0.060 0.000 1.094 375 L CA 1.693 56.355 54.840 -0.297 0.000 0.763 375 L CB -0.436 41.533 42.059 -0.150 0.000 0.908 375 L HN 0.615 nan 8.230 nan 0.000 0.437 376 E N 0.469 120.626 120.200 -0.073 0.000 2.299 376 E HA -0.013 4.333 4.350 -0.007 0.000 0.193 376 E C 0.843 177.433 176.600 -0.016 0.000 0.998 376 E CA -0.118 56.266 56.400 -0.028 0.000 0.851 376 E CB 0.254 29.933 29.700 -0.035 0.000 0.795 376 E HN 0.359 nan 8.360 nan 0.000 0.492 377 L N 3.386 124.580 121.223 -0.047 0.000 2.453 377 L HA 0.149 4.485 4.340 -0.007 0.000 0.272 377 L C -1.977 174.936 176.870 0.072 0.000 1.182 377 L CA -1.835 52.981 54.840 -0.040 0.000 0.858 377 L CB 0.191 42.147 42.059 -0.171 0.000 1.120 377 L HN 0.068 nan 8.230 nan 0.000 0.474 378 P HA -0.021 nan 4.420 nan 0.000 0.265 378 P C -0.636 176.661 177.300 -0.006 0.000 1.222 378 P CA 0.374 63.454 63.100 -0.034 0.000 0.767 378 P CB 0.199 31.878 31.700 -0.035 0.000 0.801 379 H N 2.210 121.206 119.070 -0.124 0.000 2.924 379 H HA 0.242 4.794 4.556 -0.007 0.000 0.229 379 H C 0.737 176.021 175.328 -0.072 0.000 1.345 379 H CA -0.539 55.435 56.048 -0.123 0.000 1.044 379 H CB -0.230 29.393 29.762 -0.232 0.000 2.221 379 H HN 0.274 nan 8.280 nan 0.000 0.574 380 K N 0.669 120.968 120.400 -0.168 0.000 2.147 380 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 380 K C 0.770 177.365 176.600 -0.008 0.000 1.049 380 K CA 0.485 56.704 56.287 -0.113 0.000 0.936 380 K CB 0.100 32.546 32.500 -0.090 0.000 0.722 380 K HN 0.172 nan 8.250 nan 0.000 0.446 381 M N 1.840 121.453 119.600 0.022 0.000 2.268 381 M HA -0.012 4.464 4.480 -0.007 0.000 0.349 381 M C -1.032 175.321 176.300 0.089 0.000 1.485 381 M CA 0.932 56.262 55.300 0.050 0.000 1.094 381 M CB 1.066 33.692 32.600 0.043 0.000 1.843 381 M HN -0.121 nan 8.290 nan 0.000 0.460 382 T N 4.632 119.246 114.554 0.100 0.000 2.767 382 T HA 0.318 4.664 4.350 -0.007 0.000 0.284 382 T C -0.125 174.649 174.700 0.124 0.000 0.973 382 T CA -0.609 61.575 62.100 0.139 0.000 0.996 382 T CB 0.513 69.476 68.868 0.158 0.000 0.927 382 T HN 0.714 nan 8.240 nan 0.000 0.456 383 T N 3.152 117.768 114.554 0.104 0.000 2.934 383 T HA 0.076 4.422 4.350 -0.007 0.000 0.306 383 T C 0.825 175.700 174.700 0.292 0.000 1.042 383 T CA -0.035 62.088 62.100 0.038 0.000 1.145 383 T CB 0.492 69.228 68.868 -0.221 0.000 0.982 383 T HN 0.613 nan 8.240 nan 0.000 0.544 384 S N 4.238 120.070 115.700 0.221 0.000 2.549 384 S HA 0.159 4.625 4.470 -0.007 0.000 0.279 384 S C -0.958 173.782 174.600 0.234 0.000 1.321 384 S CA -1.648 56.705 58.200 0.256 0.000 1.054 384 S CB 0.607 63.943 63.200 0.226 0.000 0.899 384 S HN 0.482 nan 8.310 nan 0.000 0.497 385 P HA -0.105 nan 4.420 nan 0.000 0.222 385 P C 0.513 177.616 177.300 -0.328 0.000 1.147 385 P CA 1.214 63.930 63.100 -0.639 0.000 0.790 385 P CB -0.138 30.830 31.700 -1.220 0.000 0.780 386 Y N -1.675 118.611 120.300 -0.023 0.000 2.509 386 Y HA -0.040 4.506 4.550 -0.007 0.000 0.293 386 Y C 2.315 178.262 175.900 0.080 0.000 1.133 386 Y CA 0.441 58.536 58.100 -0.009 0.000 1.283 386 Y CB -1.351 37.068 38.460 -0.068 0.000 1.001 386 Y HN -0.105 nan 8.280 nan 0.000 0.555 387 F N 0.874 120.911 119.950 0.146 0.000 2.333 387 F HA -0.156 4.367 4.527 -0.006 0.000 0.300 387 F C 1.276 177.210 175.800 0.223 0.000 1.083 387 F CA 1.440 59.543 58.000 0.172 0.000 1.395 387 F CB 0.041 39.072 39.000 0.053 0.000 1.056 387 F HN -0.053 nan 8.300 nan 0.000 0.529 388 D N 0.201 120.708 120.400 0.179 0.000 2.501 388 D HA 0.039 4.675 4.640 -0.007 0.000 0.226 388 D C -0.728 175.684 176.300 0.186 0.000 1.198 388 D CA -0.221 53.921 54.000 0.237 0.000 0.830 388 D CB -0.595 40.556 40.800 0.586 0.000 1.014 388 D HN 0.309 nan 8.370 nan 0.000 0.496 389 D N -0.192 120.282 120.400 0.123 0.000 2.458 389 D HA 0.003 4.639 4.640 -0.007 0.000 0.243 389 D C -1.467 174.909 176.300 0.126 0.000 1.146 389 D CA -1.181 52.884 54.000 0.108 0.000 0.877 389 D CB 1.468 42.333 40.800 0.110 0.000 1.176 389 D HN -0.009 nan 8.370 nan 0.000 0.461 390 P HA -0.149 nan 4.420 nan 0.000 0.218 390 P C 0.824 178.195 177.300 0.119 0.000 1.149 390 P CA 1.178 64.364 63.100 0.143 0.000 0.817 390 P CB 0.151 31.909 31.700 0.097 0.000 0.785 391 Q N -1.101 118.742 119.800 0.072 0.000 2.172 391 Q HA -0.077 4.259 4.340 -0.007 0.000 0.200 391 Q C 1.970 178.024 176.000 0.089 0.000 0.964 391 Q CA 0.883 56.721 55.803 0.059 0.000 0.855 391 Q CB -0.400 28.344 28.738 0.011 0.000 0.918 391 Q HN 0.233 nan 8.270 nan 0.000 0.444 392 I N 0.239 120.871 120.570 0.103 0.000 2.179 392 I HA -0.217 3.949 4.170 -0.007 0.000 0.242 392 I C 2.294 178.576 176.117 0.275 0.000 1.088 392 I CA 1.164 62.562 61.300 0.164 0.000 1.357 392 I CB -1.005 37.095 38.000 0.167 0.000 1.051 392 I HN 0.064 nan 8.210 nan 0.000 0.409 393 V N 0.262 120.318 119.914 0.237 0.000 2.343 393 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 393 V C 2.757 179.103 176.094 0.421 0.000 1.051 393 V CA 2.063 64.559 62.300 0.326 0.000 1.036 393 V CB -0.748 31.250 31.823 0.291 0.000 0.654 393 V HN 0.425 nan 8.190 nan 0.000 0.451 394 S N -0.146 115.729 115.700 0.292 0.000 2.356 394 S HA -0.200 4.266 4.470 -0.007 0.000 0.223 394 S C 1.977 176.647 174.600 0.118 0.000 1.032 394 S CA 1.968 60.278 58.200 0.184 0.000 1.005 394 S CB -0.384 62.890 63.200 0.124 0.000 0.867 394 S HN 0.440 nan 8.310 nan 0.000 0.449 395 L N 0.711 122.047 121.223 0.189 0.000 2.042 395 L HA 0.005 4.341 4.340 -0.007 0.000 0.210 395 L C 1.963 179.059 176.870 0.377 0.000 1.076 395 L CA 2.018 56.994 54.840 0.227 0.000 0.749 395 L CB -0.993 41.149 42.059 0.138 0.000 0.893 395 L HN 0.453 nan 8.230 nan 0.000 0.432 396 F N 0.435 120.603 119.950 0.363 0.000 2.095 396 F HA -0.075 4.448 4.527 -0.007 0.000 0.298 396 F C 2.236 178.044 175.800 0.013 0.000 1.104 396 F CA 1.727 59.855 58.000 0.213 0.000 1.232 396 F CB -0.999 38.081 39.000 0.134 0.000 0.987 396 F HN 0.147 nan 8.300 nan 0.000 0.475 397 G N -0.239 108.426 108.800 -0.225 0.000 2.440 397 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.218 397 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.218 397 G C 1.381 176.023 174.900 -0.431 0.000 1.154 397 G CA 1.149 45.836 45.100 -0.689 0.000 0.767 397 G HN 0.334 nan 8.290 nan 0.000 0.552 398 D N 1.024 121.254 120.400 -0.284 0.000 2.117 398 D HA -0.047 4.589 4.640 -0.007 0.000 0.197 398 D C 2.836 178.927 176.300 -0.349 0.000 0.987 398 D CA 1.289 55.094 54.000 -0.325 0.000 0.829 398 D CB -0.581 40.150 40.800 -0.116 0.000 0.961 398 D HN 0.306 nan 8.370 nan 0.000 0.460 399 A N 1.323 124.095 122.820 -0.080 0.000 1.865 399 A HA -0.173 4.143 4.320 -0.007 0.000 0.217 399 A C 2.374 179.838 177.584 -0.200 0.000 1.191 399 A CA 1.879 53.913 52.037 -0.006 0.000 0.623 399 A CB -0.974 18.020 19.000 -0.011 0.000 0.826 399 A HN 0.423 nan 8.150 nan 0.000 0.444 400 I N -2.889 117.418 120.570 -0.439 0.000 2.394 400 I HA -0.238 3.928 4.170 -0.007 0.000 0.251 400 I C 2.268 178.306 176.117 -0.133 0.000 1.136 400 I CA 1.818 62.844 61.300 -0.457 0.000 1.425 400 I CB -0.686 36.690 38.000 -1.040 0.000 1.079 400 I HN 0.320 nan 8.210 nan 0.000 0.425 401 Q N 0.375 120.084 119.800 -0.151 0.000 2.096 401 Q HA -0.202 4.134 4.340 -0.007 0.000 0.204 401 Q C 2.205 178.253 176.000 0.080 0.000 0.982 401 Q CA 1.947 57.756 55.803 0.009 0.000 0.850 401 Q CB -0.309 28.320 28.738 -0.181 0.000 0.901 401 Q HN 0.566 nan 8.270 nan 0.000 0.422 402 Y N 0.515 120.801 120.300 -0.023 0.000 2.128 402 Y HA -0.246 4.300 4.550 -0.007 0.000 0.284 402 Y C 2.049 177.957 175.900 0.013 0.000 1.154 402 Y CA 0.995 59.064 58.100 -0.052 0.000 1.149 402 Y CB -0.420 37.926 38.460 -0.189 0.000 0.976 402 Y HN 0.117 nan 8.280 nan 0.000 0.505 403 I N -0.234 120.440 120.570 0.175 0.000 2.142 403 I HA -0.320 3.846 4.170 -0.007 0.000 0.240 403 I C 1.927 178.150 176.117 0.176 0.000 1.078 403 I CA 1.724 63.123 61.300 0.164 0.000 1.343 403 I CB -0.398 37.728 38.000 0.209 0.000 1.046 403 I HN 0.150 nan 8.210 nan 0.000 0.405 404 D N 0.020 120.539 120.400 0.199 0.000 2.144 404 D HA -0.170 4.466 4.640 -0.007 0.000 0.200 404 D C 1.822 178.108 176.300 -0.023 0.000 0.978 404 D CA 1.524 55.583 54.000 0.097 0.000 0.833 404 D CB -0.223 40.623 40.800 0.077 0.000 0.961 404 D HN 0.411 nan 8.370 nan 0.000 0.470 405 Y N 0.037 120.381 120.300 0.074 0.000 2.490 405 Y HA 0.240 4.787 4.550 -0.006 0.000 0.281 405 Y C 1.645 177.581 175.900 0.061 0.000 1.174 405 Y CA 0.252 58.389 58.100 0.062 0.000 1.295 405 Y CB 0.287 38.770 38.460 0.040 0.000 1.062 405 Y HN -0.015 nan 8.280 nan 0.000 0.522 406 G N 0.697 109.597 108.800 0.167 0.000 2.221 406 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.265 406 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.265 406 G C 0.710 175.669 174.900 0.099 0.000 1.041 406 G CA 0.563 45.729 45.100 0.110 0.000 0.807 406 G HN 0.516 nan 8.290 nan 0.000 0.502 407 Q N -1.168 118.707 119.800 0.125 0.000 2.392 407 Q HA 0.176 4.512 4.340 -0.007 0.000 0.219 407 Q C 0.940 176.915 176.000 -0.042 0.000 0.895 407 Q CA 0.661 56.507 55.803 0.070 0.000 0.929 407 Q CB 0.648 29.483 28.738 0.160 0.000 1.077 407 Q HN 0.542 nan 8.270 nan 0.000 0.532 408 K N 0.995 121.375 120.400 -0.033 0.000 2.469 408 K HA 0.285 4.601 4.320 -0.007 0.000 0.254 408 K C -0.548 176.029 176.600 -0.037 0.000 0.939 408 K CA -0.420 55.798 56.287 -0.115 0.000 0.812 408 K CB 2.188 34.526 32.500 -0.270 0.000 1.301 408 K HN -0.010 nan 8.250 nan 0.000 0.433 409 T N -2.087 112.444 114.554 -0.038 0.000 2.754 409 T HA 0.087 4.433 4.350 -0.007 0.000 0.286 409 T C 1.518 176.220 174.700 0.004 0.000 0.997 409 T CA -0.751 61.350 62.100 0.002 0.000 0.982 409 T CB 0.683 69.554 68.868 0.006 0.000 1.027 409 T HN 0.183 nan 8.240 nan 0.000 0.529 410 V N 2.359 122.304 119.914 0.051 0.000 2.287 410 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 410 V C 3.092 179.223 176.094 0.062 0.000 1.053 410 V CA 2.455 64.809 62.300 0.089 0.000 1.027 410 V CB -1.290 30.628 31.823 0.158 0.000 0.646 410 V HN 1.037 nan 8.190 nan 0.000 0.447 411 Q N 0.447 120.286 119.800 0.065 0.000 2.062 411 Q HA -0.331 4.005 4.340 -0.007 0.000 0.209 411 Q C 1.983 177.992 176.000 0.016 0.000 0.996 411 Q CA 2.486 58.325 55.803 0.060 0.000 0.859 411 Q CB -0.656 28.111 28.738 0.049 0.000 0.920 411 Q HN 0.691 nan 8.270 nan 0.000 0.415 412 E N 0.407 120.591 120.200 -0.026 0.000 2.106 412 E HA -0.108 4.238 4.350 -0.007 0.000 0.192 412 E C 2.095 178.633 176.600 -0.103 0.000 0.984 412 E CA 1.553 57.914 56.400 -0.064 0.000 0.806 412 E CB 0.002 29.641 29.700 -0.102 0.000 0.750 412 E HN 0.434 nan 8.360 nan 0.000 0.458 413 T N 0.841 115.296 114.554 -0.166 0.000 2.777 413 T HA -0.152 4.194 4.350 -0.007 0.000 0.266 413 T C 2.017 176.471 174.700 -0.410 0.000 1.040 413 T CA 1.163 63.084 62.100 -0.298 0.000 1.141 413 T CB -0.257 68.360 68.868 -0.418 0.000 0.868 413 T HN 0.254 nan 8.240 nan 0.000 0.444 414 A N 1.759 124.383 122.820 -0.326 0.000 1.883 414 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 414 A C 2.195 179.782 177.584 0.005 0.000 1.186 414 A CA 1.917 53.929 52.037 -0.043 0.000 0.624 414 A CB -0.660 18.518 19.000 0.296 0.000 0.822 414 A HN 0.591 nan 8.150 nan 0.000 0.444 415 E N -1.850 118.362 120.200 0.021 0.000 2.077 415 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 415 E C 1.909 178.495 176.600 -0.023 0.000 0.989 415 E CA 1.488 57.897 56.400 0.016 0.000 0.800 415 E CB -0.331 29.387 29.700 0.030 0.000 0.746 415 E HN 0.797 nan 8.360 nan 0.000 0.452 416 Y N 0.377 120.590 120.300 -0.145 0.000 2.181 416 Y HA -0.263 4.283 4.550 -0.007 0.000 0.288 416 Y C 1.998 177.807 175.900 -0.152 0.000 1.146 416 Y CA 1.500 59.509 58.100 -0.152 0.000 1.164 416 Y CB -0.343 38.004 38.460 -0.188 0.000 0.982 416 Y HN 0.025 nan 8.280 nan 0.000 0.515 417 F N 1.105 120.851 119.950 -0.340 0.000 2.146 417 F HA -0.189 4.334 4.527 -0.007 0.000 0.298 417 F C 2.377 177.840 175.800 -0.562 0.000 1.096 417 F CA 1.981 59.706 58.000 -0.457 0.000 1.275 417 F CB -0.723 38.067 39.000 -0.350 0.000 1.008 417 F HN 0.117 nan 8.300 nan 0.000 0.480 418 N N 0.914 119.290 118.700 -0.540 0.000 2.120 418 N HA -0.226 4.510 4.740 -0.007 0.000 0.188 418 N C 1.933 177.279 175.510 -0.274 0.000 1.024 418 N CA 1.625 54.381 53.050 -0.491 0.000 0.852 418 N CB -0.372 37.969 38.487 -0.244 0.000 1.003 418 N HN 0.411 nan 8.380 nan 0.000 0.424 419 K N -0.074 120.171 120.400 -0.258 0.000 2.007 419 K HA -0.062 4.254 4.320 -0.007 0.000 0.206 419 K C 1.815 178.252 176.600 -0.271 0.000 1.047 419 K CA 0.919 57.086 56.287 -0.200 0.000 0.937 419 K CB 0.011 32.421 32.500 -0.151 0.000 0.718 419 K HN 0.108 nan 8.250 nan 0.000 0.438 420 Q N -0.165 119.373 119.800 -0.437 0.000 2.119 420 Q HA -0.080 4.256 4.340 -0.007 0.000 0.201 420 Q C 2.141 177.905 176.000 -0.392 0.000 0.972 420 Q CA 1.628 57.161 55.803 -0.450 0.000 0.847 420 Q CB -0.560 27.755 28.738 -0.705 0.000 0.903 420 Q HN 0.532 nan 8.270 nan 0.000 0.433 421 G N 1.325 109.814 108.800 -0.518 0.000 2.421 421 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.216 421 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.216 421 G C 1.019 175.824 174.900 -0.159 0.000 1.171 421 G CA 0.924 45.810 45.100 -0.356 0.000 0.775 421 G HN 0.264 nan 8.290 nan 0.000 0.543 422 D N 0.181 120.514 120.400 -0.112 0.000 2.144 422 D HA -0.042 4.594 4.640 -0.007 0.000 0.199 422 D C 2.664 178.869 176.300 -0.157 0.000 0.984 422 D CA 0.482 54.408 54.000 -0.124 0.000 0.834 422 D CB -0.161 40.609 40.800 -0.050 0.000 0.955 422 D HN 0.237 nan 8.370 nan 0.000 0.465 423 R N 0.062 120.468 120.500 -0.155 0.000 2.073 423 R HA -0.046 4.291 4.340 -0.007 0.000 0.234 423 R C 2.541 178.756 176.300 -0.141 0.000 1.134 423 R CA 0.722 56.739 56.100 -0.139 0.000 0.952 423 R CB -0.364 29.854 30.300 -0.136 0.000 0.850 423 R HN 0.257 nan 8.270 nan 0.000 0.433 424 I N 0.997 121.475 120.570 -0.154 0.000 2.179 424 I HA -0.307 3.859 4.170 -0.007 0.000 0.242 424 I C 2.362 178.391 176.117 -0.146 0.000 1.088 424 I CA 1.268 62.490 61.300 -0.130 0.000 1.357 424 I CB -0.265 37.665 38.000 -0.115 0.000 1.051 424 I HN 0.166 nan 8.210 nan 0.000 0.409 425 L N 0.423 121.523 121.223 -0.205 0.000 2.042 425 L HA -0.263 4.073 4.340 -0.007 0.000 0.210 425 L C 2.561 179.271 176.870 -0.267 0.000 1.076 425 L CA 1.634 56.308 54.840 -0.278 0.000 0.749 425 L CB -0.520 41.293 42.059 -0.411 0.000 0.893 425 L HN 0.206 nan 8.230 nan 0.000 0.432 426 K N -0.414 119.860 120.400 -0.210 0.000 2.057 426 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 426 K C 2.222 178.734 176.600 -0.147 0.000 1.049 426 K CA 1.217 57.399 56.287 -0.175 0.000 0.931 426 K CB -0.068 32.350 32.500 -0.136 0.000 0.714 426 K HN 0.295 nan 8.250 nan 0.000 0.440 427 R N 0.243 120.668 120.500 -0.125 0.000 2.075 427 R HA -0.034 4.302 4.340 -0.007 0.000 0.232 427 R C 2.409 178.654 176.300 -0.090 0.000 1.126 427 R CA 1.226 57.269 56.100 -0.096 0.000 0.963 427 R CB -0.426 29.826 30.300 -0.080 0.000 0.858 427 R HN 0.153 nan 8.270 nan 0.000 0.435 428 A N 1.292 124.054 122.820 -0.097 0.000 1.972 428 A HA -0.089 4.227 4.320 -0.007 0.000 0.219 428 A C 1.921 179.470 177.584 -0.058 0.000 1.169 428 A CA 1.278 53.291 52.037 -0.040 0.000 0.635 428 A CB -0.269 18.741 19.000 0.016 0.000 0.810 428 A HN 0.204 nan 8.150 nan 0.000 0.446 429 M N -0.310 119.139 119.600 -0.251 0.000 2.419 429 M HA 0.138 4.614 4.480 -0.007 0.000 0.252 429 M C 0.772 176.970 176.300 -0.171 0.000 1.143 429 M CA -0.132 54.952 55.300 -0.359 0.000 0.985 429 M CB 0.089 32.300 32.600 -0.648 0.000 1.489 429 M HN 0.496 nan 8.290 nan 0.000 0.484 430 R N 0.000 120.435 120.500 -0.108 0.000 2.786 430 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 430 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 430 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 430 R HN 0.000 nan 8.270 nan 0.000 0.535