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 1aj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFAQGTSL DLSHPHVMGI LNVTPDSFSD GGTHNSLIDA VKHANLMINA DATA SEQUENCE GATIIDVGGE STRPGAAEVS VEEELQRVIP VVEAIAQRFE VWISVDTSKP DATA SEQUENCE EVIRESAKVG AHIINDIRSL SEPGALEAAA ETGLPVCLMH MQGNPKTMQE DATA SEQUENCE APKYDDVFAE VNRYFIEQIA RCEQAGIAKE KLLLDPGFGF GKNLSHNYSL DATA SEQUENCE LARLAEFHHF NLPLLVGMSR KSMIGQLLNV GPSERLSGSL ACAVIAAMQG DATA SEQUENCE AHIIRVHDVK ETVEAMRVVE ATLSAKENKR YE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 K N 4.809 125.051 120.400 -0.263 0.000 2.443 2 K HA 0.791 5.110 4.320 -0.001 0.000 0.251 2 K C -1.420 174.844 176.600 -0.560 0.000 0.972 2 K CA -0.967 55.051 56.287 -0.448 0.000 0.833 2 K CB 2.813 34.964 32.500 -0.582 0.000 1.317 2 K HN 0.584 nan 8.250 nan 0.000 0.441 3 L N 1.413 122.283 121.223 -0.588 0.000 2.331 3 L HA 0.571 4.911 4.340 -0.001 0.000 0.275 3 L C -0.968 175.681 176.870 -0.368 0.000 1.022 3 L CA -0.951 53.678 54.840 -0.350 0.000 0.812 3 L CB 0.648 42.627 42.059 -0.133 0.000 1.257 3 L HN 0.436 nan 8.230 nan 0.000 0.435 4 F N 1.341 121.445 119.950 0.257 0.000 2.536 4 F HA 0.758 5.285 4.527 -0.000 0.000 0.322 4 F C 0.049 175.984 175.800 0.225 0.000 1.144 4 F CA -0.666 57.491 58.000 0.261 0.000 0.924 4 F CB 2.037 41.114 39.000 0.128 0.000 1.181 4 F HN 0.438 nan 8.300 nan 0.000 0.438 5 A N 2.398 125.447 122.820 0.380 0.000 2.540 5 A HA 0.590 4.909 4.320 -0.001 0.000 0.297 5 A C -0.579 176.992 177.584 -0.022 0.000 1.056 5 A CA -0.760 51.287 52.037 0.016 0.000 0.700 5 A CB 1.330 20.150 19.000 -0.299 0.000 1.280 5 A HN 0.695 nan 8.150 nan 0.000 0.398 6 Q N 0.492 120.248 119.800 -0.075 0.000 2.453 6 Q HA -0.249 4.090 4.340 -0.001 0.000 0.294 6 Q C 1.041 177.051 176.000 0.017 0.000 1.295 6 Q CA 1.904 57.652 55.803 -0.092 0.000 0.853 6 Q CB -1.912 26.660 28.738 -0.276 0.000 1.193 6 Q HN 2.643 nan 8.270 nan 0.000 0.461 7 G N -0.669 108.170 108.800 0.065 0.000 2.153 7 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.252 7 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.252 7 G C 0.247 175.248 174.900 0.169 0.000 0.994 7 G CA 1.450 46.603 45.100 0.088 0.000 0.698 7 G HN 1.109 nan 8.290 nan 0.000 0.521 8 T N -2.854 111.869 114.554 0.281 0.000 2.812 8 T HA 0.857 5.206 4.350 -0.001 0.000 0.294 8 T C -0.228 174.840 174.700 0.614 0.000 1.159 8 T CA 0.505 62.847 62.100 0.403 0.000 1.008 8 T CB 2.179 71.307 68.868 0.432 0.000 1.289 8 T HN 1.640 nan 8.240 nan 0.000 0.514 9 S N 0.632 116.626 115.700 0.490 0.000 2.599 9 S HA 0.781 5.250 4.470 -0.001 0.000 0.287 9 S C -1.253 173.210 174.600 -0.228 0.000 1.105 9 S CA -0.994 57.346 58.200 0.234 0.000 0.899 9 S CB 1.753 65.067 63.200 0.190 0.000 1.100 9 S HN 0.942 nan 8.310 nan 0.000 0.482 10 L N 1.963 122.803 121.223 -0.638 0.000 2.376 10 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 10 L C -1.459 175.074 176.870 -0.563 0.000 0.987 10 L CA -0.334 53.952 54.840 -0.925 0.000 0.828 10 L CB 1.566 42.587 42.059 -1.731 0.000 1.249 10 L HN 0.991 nan 8.230 nan 0.000 0.409 11 D N 4.346 124.559 120.400 -0.312 0.000 2.280 11 D HA 0.236 4.876 4.640 -0.001 0.000 0.243 11 D C 0.423 176.658 176.300 -0.109 0.000 1.129 11 D CA -0.234 53.671 54.000 -0.158 0.000 0.848 11 D CB 1.041 41.837 40.800 -0.006 0.000 1.107 11 D HN 0.486 nan 8.370 nan 0.000 0.471 12 L N 3.362 124.495 121.223 -0.150 0.000 2.737 12 L HA 0.140 4.480 4.340 -0.001 0.000 0.236 12 L C 1.493 178.383 176.870 0.034 0.000 1.219 12 L CA -0.148 54.641 54.840 -0.084 0.000 1.021 12 L CB -0.110 41.828 42.059 -0.202 0.000 1.291 12 L HN 0.403 nan 8.230 nan 0.000 0.470 13 S N -1.055 114.666 115.700 0.035 0.000 2.453 13 S HA -0.049 4.421 4.470 -0.001 0.000 0.231 13 S C 0.466 175.149 174.600 0.138 0.000 1.005 13 S CA 0.593 58.855 58.200 0.103 0.000 0.949 13 S CB -0.167 63.119 63.200 0.143 0.000 0.774 13 S HN 0.724 nan 8.310 nan 0.000 0.510 14 H N -1.300 117.777 119.070 0.013 0.000 2.865 14 H HA 0.634 5.189 4.556 -0.000 0.000 0.372 14 H C -3.344 171.944 175.328 -0.067 0.000 1.173 14 H CA -2.745 53.269 56.048 -0.056 0.000 1.147 14 H CB 0.393 30.075 29.762 -0.133 0.000 1.805 14 H HN -0.205 nan 8.280 nan 0.000 0.553 15 P HA 0.110 nan 4.420 nan 0.000 0.268 15 P C -0.919 176.269 177.300 -0.187 0.000 1.205 15 P CA 0.186 63.257 63.100 -0.048 0.000 0.771 15 P CB 0.416 32.118 31.700 0.003 0.000 0.858 16 H N -0.284 118.737 119.070 -0.082 0.000 2.529 16 H HA 0.454 5.010 4.556 0.000 0.000 0.348 16 H C -0.491 174.817 175.328 -0.032 0.000 1.152 16 H CA -0.808 55.191 56.048 -0.082 0.000 1.202 16 H CB 1.344 31.013 29.762 -0.155 0.000 1.562 16 H HN 0.022 nan 8.280 nan 0.000 0.515 17 V N 4.190 124.151 119.914 0.078 0.000 2.370 17 V HA 0.154 4.273 4.120 -0.001 0.000 0.279 17 V C 0.032 176.149 176.094 0.038 0.000 1.029 17 V CA -0.570 61.755 62.300 0.042 0.000 0.870 17 V CB 0.961 32.795 31.823 0.019 0.000 0.984 17 V HN 0.717 nan 8.190 nan 0.000 0.451 18 M N 5.422 125.036 119.600 0.023 0.000 2.088 18 M HA 0.630 5.110 4.480 -0.001 0.000 0.346 18 M C 0.350 176.637 176.300 -0.023 0.000 1.111 18 M CA -0.228 55.076 55.300 0.007 0.000 1.017 18 M CB 0.754 33.361 32.600 0.012 0.000 1.568 18 M HN 0.710 nan 8.290 nan 0.000 0.445 19 G N 5.155 113.932 108.800 -0.039 0.000 2.448 19 G HA2 0.563 4.522 3.960 -0.001 0.000 0.285 19 G HA3 0.563 4.522 3.960 -0.001 0.000 0.285 19 G C -0.666 174.186 174.900 -0.080 0.000 1.176 19 G CA -0.818 44.242 45.100 -0.068 0.000 0.852 19 G HN 0.829 nan 8.290 nan 0.000 0.530 20 I N 0.882 121.397 120.570 -0.092 0.000 2.331 20 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 20 I C -0.238 175.880 176.117 0.002 0.000 0.998 20 I CA -0.330 60.929 61.300 -0.068 0.000 1.267 20 I CB 1.635 39.532 38.000 -0.171 0.000 1.386 20 I HN 0.074 nan 8.210 nan 0.000 0.476 21 L N 7.043 128.273 121.223 0.011 0.000 2.442 21 L HA 0.438 4.777 4.340 -0.001 0.000 0.261 21 L C -1.066 175.847 176.870 0.071 0.000 1.000 21 L CA -0.465 54.413 54.840 0.062 0.000 0.882 21 L CB 0.663 42.718 42.059 -0.007 0.000 1.207 21 L HN 0.592 nan 8.230 nan 0.000 0.443 22 N N 3.211 121.979 118.700 0.113 0.000 2.419 22 N HA 0.244 4.983 4.740 -0.001 0.000 0.264 22 N C 0.084 175.645 175.510 0.086 0.000 1.031 22 N CA -0.093 53.007 53.050 0.084 0.000 0.951 22 N CB 2.035 40.586 38.487 0.107 0.000 1.101 22 N HN 0.389 nan 8.380 nan 0.000 0.488 23 V N -0.318 119.603 119.914 0.013 0.000 2.592 23 V HA 0.311 4.431 4.120 -0.001 0.000 0.278 23 V C 0.704 176.785 176.094 -0.022 0.000 1.087 23 V CA -0.833 61.443 62.300 -0.038 0.000 1.282 23 V CB -0.314 31.269 31.823 -0.401 0.000 1.543 23 V HN 0.567 nan 8.190 nan 0.000 0.606 24 T N -0.595 114.001 114.554 0.070 0.000 2.828 24 T HA 0.445 4.795 4.350 -0.001 0.000 0.290 24 T C -1.275 173.501 174.700 0.127 0.000 1.019 24 T CA -1.103 61.040 62.100 0.072 0.000 1.031 24 T CB 1.294 70.202 68.868 0.066 0.000 1.001 24 T HN 0.291 nan 8.240 nan 0.000 0.531 25 P HA -0.069 nan 4.420 nan 0.000 0.217 25 P C 0.821 178.177 177.300 0.094 0.000 1.148 25 P CA 1.032 64.197 63.100 0.108 0.000 0.828 25 P CB -0.011 31.732 31.700 0.071 0.000 0.783 26 D N -1.876 118.570 120.400 0.076 0.000 2.347 26 D HA -0.038 4.602 4.640 -0.001 0.000 0.215 26 D C 1.786 178.123 176.300 0.062 0.000 0.976 26 D CA 1.106 55.139 54.000 0.056 0.000 0.884 26 D CB -0.094 40.731 40.800 0.042 0.000 0.915 26 D HN 0.289 nan 8.370 nan 0.000 0.526 27 S N -1.085 114.675 115.700 0.100 0.000 2.665 27 S HA 0.067 4.536 4.470 -0.001 0.000 0.240 27 S C 0.924 175.619 174.600 0.158 0.000 1.081 27 S CA -0.518 57.748 58.200 0.110 0.000 0.887 27 S CB -0.313 62.960 63.200 0.120 0.000 0.805 27 S HN 0.066 nan 8.310 nan 0.000 0.486 28 F N 4.244 124.215 119.950 0.035 0.000 2.954 28 F HA 0.518 5.044 4.527 -0.001 0.000 0.300 28 F C 0.630 176.455 175.800 0.043 0.000 1.206 28 F CA -0.737 57.292 58.000 0.048 0.000 1.345 28 F CB -0.673 38.359 39.000 0.054 0.000 1.206 28 F HN 0.085 nan 8.300 nan 0.000 0.537 29 S N 0.445 116.162 115.700 0.028 0.000 2.906 29 S HA -0.163 4.306 4.470 -0.001 0.000 0.254 29 S C 0.670 175.205 174.600 -0.109 0.000 1.432 29 S CA 0.592 58.772 58.200 -0.035 0.000 0.997 29 S CB 0.060 63.215 63.200 -0.075 0.000 0.928 29 S HN 0.652 nan 8.310 nan 0.000 0.553 30 D N -0.039 120.250 120.400 -0.186 0.000 3.070 30 D HA -0.168 4.472 4.640 -0.001 0.000 0.220 30 D C 0.508 176.742 176.300 -0.110 0.000 1.176 30 D CA 1.476 55.262 54.000 -0.356 0.000 0.924 30 D CB -1.812 38.328 40.800 -1.100 0.000 1.124 30 D HN 1.139 nan 8.370 nan 0.000 0.411 31 G N -0.707 108.094 108.800 0.000 0.000 2.631 31 G HA2 0.242 4.202 3.960 -0.001 0.000 0.504 31 G HA3 0.242 4.202 3.960 -0.001 0.000 0.504 31 G C 0.414 175.395 174.900 0.135 0.000 1.306 31 G CA 0.181 45.325 45.100 0.074 0.000 0.897 31 G HN 0.922 nan 8.290 nan 0.000 0.520 32 G N 0.086 108.962 108.800 0.127 0.000 2.515 32 G HA2 0.439 4.398 3.960 -0.001 0.000 0.293 32 G HA3 0.439 4.398 3.960 -0.001 0.000 0.293 32 G C 0.911 175.917 174.900 0.176 0.000 0.686 32 G CA 2.008 47.195 45.100 0.144 0.000 1.463 32 G HN 2.111 nan 8.290 nan 0.000 0.310 33 T N 0.064 114.783 114.554 0.275 0.000 1.654 33 T HA -0.219 4.130 4.350 -0.001 0.000 0.631 33 T C 0.488 175.216 174.700 0.047 0.000 0.940 33 T CA 1.157 63.434 62.100 0.296 0.000 3.353 33 T CB -0.870 68.243 68.868 0.409 0.000 1.933 33 T HN 0.903 nan 8.240 nan 0.000 0.395 34 H N 1.652 120.569 119.070 -0.254 0.000 3.109 34 H HA 0.493 5.048 4.556 -0.001 0.000 0.190 34 H C 1.454 176.646 175.328 -0.227 0.000 1.535 34 H CA -0.302 55.624 56.048 -0.204 0.000 1.670 34 H CB 0.358 30.002 29.762 -0.197 0.000 1.373 34 H HN 0.406 nan 8.280 nan 0.000 0.920 35 N N -0.311 118.326 118.700 -0.105 0.000 2.346 35 N HA 0.013 4.752 4.740 -0.001 0.000 0.225 35 N C 0.137 175.575 175.510 -0.121 0.000 1.144 35 N CA 0.231 53.219 53.050 -0.104 0.000 0.837 35 N CB -0.088 38.363 38.487 -0.060 0.000 1.069 35 N HN 0.273 nan 8.380 nan 0.000 0.487 36 S N -0.046 115.469 115.700 -0.309 0.000 2.561 36 S HA -0.028 4.441 4.470 -0.001 0.000 0.225 36 S C 1.666 176.095 174.600 -0.286 0.000 0.977 36 S CA -0.052 57.866 58.200 -0.470 0.000 0.926 36 S CB 0.155 62.764 63.200 -0.985 0.000 0.769 36 S HN 0.362 nan 8.310 nan 0.000 0.533 37 L N 1.582 122.724 121.223 -0.135 0.000 2.072 37 L HA 0.082 4.421 4.340 -0.001 0.000 0.205 37 L C 1.927 178.890 176.870 0.155 0.000 1.079 37 L CA 1.250 56.210 54.840 0.200 0.000 0.752 37 L CB -0.505 41.676 42.059 0.202 0.000 0.906 37 L HN 0.281 nan 8.230 nan 0.000 0.436 38 I N -0.190 120.425 120.570 0.075 0.000 2.226 38 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 38 I C 1.892 178.074 176.117 0.108 0.000 1.100 38 I CA 1.665 63.014 61.300 0.082 0.000 1.374 38 I CB -0.622 37.406 38.000 0.046 0.000 1.057 38 I HN 0.296 nan 8.210 nan 0.000 0.413 39 D N 1.072 121.528 120.400 0.092 0.000 2.092 39 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 39 D C 2.280 178.695 176.300 0.191 0.000 0.994 39 D CA 1.899 55.965 54.000 0.111 0.000 0.828 39 D CB -0.532 40.308 40.800 0.067 0.000 0.963 39 D HN 0.511 nan 8.370 nan 0.000 0.450 40 A N 0.438 123.410 122.820 0.253 0.000 1.883 40 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 40 A C 2.537 180.258 177.584 0.228 0.000 1.186 40 A CA 1.582 53.793 52.037 0.290 0.000 0.624 40 A CB -0.819 18.403 19.000 0.370 0.000 0.822 40 A HN 0.164 nan 8.150 nan 0.000 0.444 41 V N 0.258 120.303 119.914 0.218 0.000 2.407 41 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 41 V C 2.505 178.733 176.094 0.223 0.000 1.055 41 V CA 2.309 64.751 62.300 0.237 0.000 1.049 41 V CB -0.681 31.275 31.823 0.222 0.000 0.662 41 V HN 0.673 nan 8.190 nan 0.000 0.455 42 K N -0.267 120.245 120.400 0.187 0.000 2.026 42 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 42 K C 2.363 179.065 176.600 0.169 0.000 1.048 42 K CA 1.928 58.312 56.287 0.162 0.000 0.929 42 K CB -0.290 32.289 32.500 0.132 0.000 0.713 42 K HN 0.547 nan 8.250 nan 0.000 0.439 43 H N 0.418 119.529 119.070 0.068 0.000 2.353 43 H HA -0.024 4.531 4.556 -0.001 0.000 0.300 43 H C 1.627 176.958 175.328 0.006 0.000 1.090 43 H CA 1.947 58.021 56.048 0.045 0.000 1.327 43 H CB -0.406 29.394 29.762 0.064 0.000 1.383 43 H HN 0.334 nan 8.280 nan 0.000 0.508 44 A N 0.358 123.126 122.820 -0.086 0.000 1.908 44 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 44 A C 2.432 179.811 177.584 -0.341 0.000 1.181 44 A CA 1.857 53.751 52.037 -0.239 0.000 0.627 44 A CB -0.821 18.099 19.000 -0.134 0.000 0.818 44 A HN 0.617 nan 8.150 nan 0.000 0.445 45 N N 0.029 118.585 118.700 -0.239 0.000 2.069 45 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 45 N C 1.542 176.970 175.510 -0.136 0.000 1.031 45 N CA 1.902 54.808 53.050 -0.240 0.000 0.852 45 N CB -0.428 38.101 38.487 0.069 0.000 1.018 45 N HN 0.464 nan 8.380 nan 0.000 0.423 46 L N -0.201 120.999 121.223 -0.039 0.000 2.012 46 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 46 L C 2.538 179.384 176.870 -0.040 0.000 1.073 46 L CA 1.236 56.078 54.840 0.003 0.000 0.748 46 L CB -0.420 41.693 42.059 0.088 0.000 0.891 46 L HN 0.297 nan 8.230 nan 0.000 0.431 47 M N -0.617 118.925 119.600 -0.098 0.000 2.108 47 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 47 M C 2.322 178.553 176.300 -0.116 0.000 1.066 47 M CA 1.864 57.095 55.300 -0.116 0.000 1.107 47 M CB -0.386 32.093 32.600 -0.202 0.000 1.356 47 M HN 0.228 nan 8.290 nan 0.000 0.406 48 I N 0.133 120.595 120.570 -0.180 0.000 2.252 48 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 48 I C 1.835 177.900 176.117 -0.087 0.000 1.102 48 I CA 1.074 62.273 61.300 -0.168 0.000 1.385 48 I CB -0.695 37.101 38.000 -0.340 0.000 1.064 48 I HN 0.319 nan 8.210 nan 0.000 0.414 49 N N 1.273 119.929 118.700 -0.073 0.000 2.244 49 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 49 N C 1.780 177.281 175.510 -0.015 0.000 1.016 49 N CA 1.448 54.483 53.050 -0.025 0.000 0.866 49 N CB -0.333 38.150 38.487 -0.007 0.000 0.980 49 N HN 0.334 nan 8.380 nan 0.000 0.430 50 A N -0.537 122.272 122.820 -0.019 0.000 2.119 50 A HA 0.341 4.660 4.320 -0.001 0.000 0.217 50 A C 1.504 179.082 177.584 -0.011 0.000 1.153 50 A CA 1.264 53.297 52.037 -0.008 0.000 0.692 50 A CB -0.259 18.741 19.000 -0.001 0.000 0.799 50 A HN 0.357 nan 8.150 nan 0.000 0.458 51 G N -2.659 106.130 108.800 -0.018 0.000 2.183 51 G HA2 0.220 4.180 3.960 -0.001 0.000 0.168 51 G HA3 0.220 4.180 3.960 -0.001 0.000 0.168 51 G C 0.313 175.209 174.900 -0.008 0.000 1.008 51 G CA 0.032 45.124 45.100 -0.013 0.000 0.677 51 G HN 1.425 nan 8.290 nan 0.000 0.498 52 A N 0.576 123.384 122.820 -0.020 0.000 2.477 52 A HA 0.629 4.949 4.320 -0.001 0.000 0.246 52 A C 1.527 179.116 177.584 0.008 0.000 1.078 52 A CA 1.581 53.611 52.037 -0.011 0.000 0.770 52 A CB 0.319 19.294 19.000 -0.041 0.000 1.011 52 A HN 1.434 nan 8.150 nan 0.000 0.494 53 T N -0.465 114.119 114.554 0.051 0.000 3.001 53 T HA 0.455 4.805 4.350 -0.001 0.000 0.251 53 T C 0.254 174.980 174.700 0.045 0.000 1.040 53 T CA 0.342 62.489 62.100 0.078 0.000 0.985 53 T CB -0.451 68.560 68.868 0.239 0.000 1.011 53 T HN 0.443 nan 8.240 nan 0.000 0.509 54 I N 0.981 121.575 120.570 0.040 0.000 2.686 54 I HA 0.529 4.698 4.170 -0.001 0.000 0.295 54 I C -1.159 174.973 176.117 0.025 0.000 1.114 54 I CA -1.386 59.947 61.300 0.056 0.000 1.038 54 I CB 2.854 40.883 38.000 0.047 0.000 1.238 54 I HN 0.000 nan 8.210 nan 0.000 0.420 55 I N 3.173 123.764 120.570 0.034 0.000 2.436 55 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 55 I C -1.140 174.981 176.117 0.008 0.000 1.010 55 I CA -0.411 60.885 61.300 -0.008 0.000 1.098 55 I CB 2.018 39.995 38.000 -0.038 0.000 1.266 55 I HN 0.538 nan 8.210 nan 0.000 0.434 56 D N 5.965 126.359 120.400 -0.012 0.000 2.373 56 D HA 0.334 4.974 4.640 -0.001 0.000 0.227 56 D C -0.800 175.495 176.300 -0.009 0.000 1.091 56 D CA -0.141 53.857 54.000 -0.003 0.000 0.840 56 D CB 1.311 42.107 40.800 -0.006 0.000 1.060 56 D HN 0.090 nan 8.370 nan 0.000 0.502 57 V N 3.593 123.502 119.914 -0.008 0.000 2.383 57 V HA 0.742 4.862 4.120 -0.001 0.000 0.275 57 V C 0.921 177.000 176.094 -0.025 0.000 1.036 57 V CA -0.547 61.741 62.300 -0.020 0.000 0.889 57 V CB 1.297 33.103 31.823 -0.028 0.000 0.985 57 V HN 0.638 nan 8.190 nan 0.000 0.459 58 G N 2.501 111.288 108.800 -0.022 0.000 2.617 58 G HA2 0.548 4.508 3.960 -0.001 0.000 0.306 58 G HA3 0.548 4.508 3.960 -0.001 0.000 0.306 58 G C 0.417 175.300 174.900 -0.029 0.000 1.360 58 G CA -0.033 45.057 45.100 -0.017 0.000 0.983 58 G HN 0.868 nan 8.290 nan 0.000 0.496 59 G N 0.044 108.822 108.800 -0.036 0.000 3.159 59 G HA2 0.340 4.300 3.960 -0.001 0.000 0.232 59 G HA3 0.340 4.300 3.960 -0.001 0.000 0.232 59 G C 0.332 175.227 174.900 -0.007 0.000 1.116 59 G CA 0.038 45.112 45.100 -0.043 0.000 0.767 59 G HN 0.636 nan 8.290 nan 0.000 0.547 60 E N 0.439 120.642 120.200 0.006 0.000 2.272 60 E HA 0.490 4.840 4.350 -0.001 0.000 0.269 60 E C -1.176 175.448 176.600 0.039 0.000 0.877 60 E CA -0.632 55.781 56.400 0.021 0.000 0.755 60 E CB 1.785 31.493 29.700 0.014 0.000 1.192 60 E HN -0.071 nan 8.360 nan 0.000 0.422 61 S N 1.801 117.530 115.700 0.049 0.000 2.545 61 S HA 0.160 4.629 4.470 -0.001 0.000 0.275 61 S C 0.447 175.095 174.600 0.078 0.000 1.299 61 S CA 0.075 58.314 58.200 0.066 0.000 1.048 61 S CB 0.602 63.838 63.200 0.060 0.000 0.938 61 S HN 0.580 nan 8.310 nan 0.000 0.496 62 T N 2.370 116.992 114.554 0.113 0.000 3.266 62 T HA 0.389 4.738 4.350 -0.001 0.000 0.278 62 T C 0.269 175.068 174.700 0.166 0.000 1.010 62 T CA -0.571 61.625 62.100 0.161 0.000 0.909 62 T CB -0.180 68.817 68.868 0.216 0.000 1.122 62 T HN 0.536 nan 8.240 nan 0.000 0.536 63 R N 1.605 122.162 120.500 0.095 0.000 2.528 63 R HA 0.467 4.807 4.340 -0.001 0.000 0.271 63 R C -2.795 173.530 176.300 0.042 0.000 1.056 63 R CA -2.317 53.812 56.100 0.049 0.000 1.117 63 R CB -0.009 30.312 30.300 0.035 0.000 1.085 63 R HN 0.107 nan 8.270 nan 0.000 0.530 64 P HA -0.051 nan 4.420 nan 0.000 0.262 64 P C 0.475 177.787 177.300 0.021 0.000 1.182 64 P CA 1.028 64.140 63.100 0.020 0.000 0.761 64 P CB 0.460 32.162 31.700 0.004 0.000 0.795 65 G N 1.956 110.770 108.800 0.024 0.000 2.179 65 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 65 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 65 G C 0.482 175.397 174.900 0.024 0.000 0.977 65 G CA 0.013 45.126 45.100 0.021 0.000 0.641 65 G HN 0.857 nan 8.290 nan 0.000 0.533 66 A N 0.161 123.000 122.820 0.031 0.000 2.483 66 A HA 0.755 5.075 4.320 -0.001 0.000 0.238 66 A C 1.099 178.701 177.584 0.030 0.000 1.070 66 A CA 1.146 53.203 52.037 0.034 0.000 0.770 66 A CB 0.320 19.347 19.000 0.045 0.000 1.008 66 A HN 2.108 nan 8.150 nan 0.000 0.497 67 A N 1.619 124.455 122.820 0.027 0.000 2.313 67 A HA 0.520 4.840 4.320 -0.001 0.000 0.261 67 A C 0.344 177.942 177.584 0.023 0.000 1.090 67 A CA -0.419 51.632 52.037 0.023 0.000 0.807 67 A CB 0.118 19.132 19.000 0.022 0.000 1.055 67 A HN 0.815 nan 8.150 nan 0.000 0.492 68 E N -0.053 120.158 120.200 0.019 0.000 2.313 68 E HA 0.405 4.754 4.350 -0.001 0.000 0.272 68 E C -0.293 176.316 176.600 0.016 0.000 1.038 68 E CA -0.250 56.159 56.400 0.016 0.000 0.863 68 E CB 1.519 31.225 29.700 0.011 0.000 1.060 68 E HN 0.586 nan 8.360 nan 0.000 0.402 69 V N -0.854 119.068 119.914 0.013 0.000 2.581 69 V HA 0.569 4.688 4.120 -0.001 0.000 0.303 69 V C 0.252 176.351 176.094 0.009 0.000 1.041 69 V CA -0.975 61.333 62.300 0.014 0.000 0.907 69 V CB 1.550 33.382 31.823 0.014 0.000 0.994 69 V HN 0.664 nan 8.190 nan 0.000 0.442 70 S N 2.786 118.492 115.700 0.010 0.000 2.603 70 S HA 0.368 4.838 4.470 -0.001 0.000 0.268 70 S C 1.095 175.697 174.600 0.003 0.000 1.317 70 S CA -0.061 58.143 58.200 0.007 0.000 1.012 70 S CB 1.410 64.616 63.200 0.010 0.000 0.926 70 S HN 0.988 nan 8.310 nan 0.000 0.539 71 V N 1.080 120.994 119.914 -0.000 0.000 2.392 71 V HA -0.134 3.986 4.120 -0.001 0.000 0.249 71 V C 2.790 178.883 176.094 -0.002 0.000 1.059 71 V CA 1.984 64.282 62.300 -0.004 0.000 1.051 71 V CB -1.091 30.728 31.823 -0.006 0.000 0.658 71 V HN 0.839 nan 8.190 nan 0.000 0.455 72 E N 0.426 120.628 120.200 0.003 0.000 2.051 72 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 72 E C 2.294 178.903 176.600 0.014 0.000 0.991 72 E CA 1.464 57.869 56.400 0.008 0.000 0.799 72 E CB -0.181 29.527 29.700 0.013 0.000 0.748 72 E HN 0.752 nan 8.360 nan 0.000 0.449 73 E N 0.465 120.675 120.200 0.017 0.000 2.077 73 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 73 E C 2.138 178.746 176.600 0.013 0.000 0.989 73 E CA 0.900 57.316 56.400 0.026 0.000 0.800 73 E CB -0.086 29.631 29.700 0.029 0.000 0.746 73 E HN 0.290 nan 8.360 nan 0.000 0.452 74 E N 0.463 120.663 120.200 -0.001 0.000 2.047 74 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 74 E C 2.035 178.616 176.600 -0.033 0.000 0.987 74 E CA 0.522 56.910 56.400 -0.021 0.000 0.799 74 E CB 0.079 29.767 29.700 -0.020 0.000 0.752 74 E HN 0.045 nan 8.360 nan 0.000 0.449 75 L N 1.104 122.315 121.223 -0.020 0.000 2.042 75 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 75 L C 2.373 179.232 176.870 -0.018 0.000 1.076 75 L CA 1.708 56.536 54.840 -0.021 0.000 0.749 75 L CB -0.770 41.282 42.059 -0.012 0.000 0.893 75 L HN 0.150 nan 8.230 nan 0.000 0.432 76 Q N -0.760 119.041 119.800 0.001 0.000 2.181 76 Q HA -0.157 4.182 4.340 -0.001 0.000 0.205 76 Q C 2.302 178.317 176.000 0.024 0.000 0.980 76 Q CA 1.661 57.482 55.803 0.030 0.000 0.862 76 Q CB 0.064 28.837 28.738 0.057 0.000 0.905 76 Q HN 0.447 nan 8.270 nan 0.000 0.429 77 R N -1.878 118.587 120.500 -0.058 0.000 2.121 77 R HA 0.140 4.479 4.340 -0.001 0.000 0.206 77 R C 2.220 178.314 176.300 -0.343 0.000 1.094 77 R CA 0.848 56.785 56.100 -0.271 0.000 1.055 77 R CB -0.115 29.999 30.300 -0.309 0.000 0.964 77 R HN 0.050 nan 8.270 nan 0.000 0.473 78 V N 2.094 121.885 119.914 -0.205 0.000 2.307 78 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 78 V C 2.367 178.397 176.094 -0.107 0.000 1.045 78 V CA 1.503 63.709 62.300 -0.158 0.000 1.024 78 V CB -0.375 31.385 31.823 -0.104 0.000 0.651 78 V HN 0.194 nan 8.190 nan 0.000 0.449 79 I N 0.326 120.852 120.570 -0.073 0.000 2.127 79 I HA -0.146 4.024 4.170 -0.001 0.000 0.241 79 I C 0.229 176.327 176.117 -0.031 0.000 1.075 79 I CA 1.913 63.185 61.300 -0.046 0.000 1.334 79 I CB -2.985 34.995 38.000 -0.033 0.000 1.040 79 I HN 0.340 nan 8.210 nan 0.000 0.405 80 P HA -0.093 nan 4.420 nan 0.000 0.215 80 P C 2.280 179.595 177.300 0.024 0.000 1.153 80 P CA 1.136 64.248 63.100 0.020 0.000 0.853 80 P CB -0.027 31.712 31.700 0.063 0.000 0.788 81 V N -0.450 119.455 119.914 -0.015 0.000 2.270 81 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 81 V C 2.526 178.631 176.094 0.018 0.000 1.043 81 V CA 1.679 63.982 62.300 0.005 0.000 1.014 81 V CB -1.263 30.510 31.823 -0.083 0.000 0.645 81 V HN -0.052 nan 8.190 nan 0.000 0.447 82 V N 0.033 119.940 119.914 -0.013 0.000 2.282 82 V HA -0.348 3.771 4.120 -0.001 0.000 0.249 82 V C 2.479 178.577 176.094 0.007 0.000 1.057 82 V CA 2.554 64.850 62.300 -0.005 0.000 1.032 82 V CB -0.591 31.211 31.823 -0.036 0.000 0.645 82 V HN 0.686 nan 8.190 nan 0.000 0.447 83 E N -0.026 120.172 120.200 -0.003 0.000 2.051 83 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 83 E C 2.245 178.851 176.600 0.011 0.000 0.991 83 E CA 1.351 57.748 56.400 -0.005 0.000 0.799 83 E CB -0.256 29.438 29.700 -0.009 0.000 0.748 83 E HN 0.567 nan 8.360 nan 0.000 0.449 84 A N 0.757 123.595 122.820 0.030 0.000 1.933 84 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 84 A C 2.115 179.727 177.584 0.046 0.000 1.175 84 A CA 1.261 53.319 52.037 0.034 0.000 0.628 84 A CB -0.506 18.535 19.000 0.067 0.000 0.814 84 A HN 0.331 nan 8.150 nan 0.000 0.444 85 I N -0.606 120.035 120.570 0.118 0.000 2.286 85 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 85 I C 2.941 179.172 176.117 0.190 0.000 1.104 85 I CA 0.868 62.320 61.300 0.252 0.000 1.397 85 I CB -0.288 37.873 38.000 0.268 0.000 1.072 85 I HN 0.327 nan 8.210 nan 0.000 0.417 86 A N 0.222 123.105 122.820 0.105 0.000 1.940 86 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 86 A C 2.254 179.856 177.584 0.029 0.000 1.176 86 A CA 1.606 53.688 52.037 0.075 0.000 0.631 86 A CB -0.580 18.424 19.000 0.007 0.000 0.814 86 A HN 0.474 nan 8.150 nan 0.000 0.446 87 Q N -1.216 118.575 119.800 -0.015 0.000 2.119 87 Q HA -0.106 4.234 4.340 -0.001 0.000 0.201 87 Q C 2.323 178.251 176.000 -0.120 0.000 0.972 87 Q CA 1.442 57.213 55.803 -0.054 0.000 0.847 87 Q CB -0.054 28.650 28.738 -0.056 0.000 0.903 87 Q HN 0.626 nan 8.270 nan 0.000 0.433 88 R N -1.051 119.306 120.500 -0.237 0.000 2.105 88 R HA 0.096 4.435 4.340 -0.001 0.000 0.214 88 R C 0.014 175.938 176.300 -0.626 0.000 1.091 88 R CA 0.588 56.352 56.100 -0.559 0.000 1.007 88 R CB 0.452 30.177 30.300 -0.959 0.000 0.912 88 R HN 0.013 nan 8.270 nan 0.000 0.450 89 F N -0.826 119.154 119.950 0.049 0.000 2.639 89 F HA 0.343 4.869 4.527 -0.000 0.000 0.339 89 F C 0.989 176.835 175.800 0.076 0.000 1.071 89 F CA -1.030 57.005 58.000 0.057 0.000 0.994 89 F CB 1.019 40.052 39.000 0.054 0.000 1.341 89 F HN -0.263 nan 8.300 nan 0.000 0.498 90 E N 0.400 120.782 120.200 0.303 0.000 2.479 90 E HA 0.109 4.459 4.350 -0.001 0.000 0.193 90 E C 0.124 176.854 176.600 0.217 0.000 1.049 90 E CA 0.060 56.591 56.400 0.219 0.000 0.870 90 E CB 0.370 30.172 29.700 0.170 0.000 0.944 90 E HN 0.421 nan 8.360 nan 0.000 0.492 91 V N -0.747 119.295 119.914 0.214 0.000 3.287 91 V HA 0.001 4.121 4.120 -0.001 0.000 0.306 91 V C 0.267 176.467 176.094 0.178 0.000 1.103 91 V CA -0.542 61.856 62.300 0.163 0.000 1.159 91 V CB 0.291 32.169 31.823 0.091 0.000 1.036 91 V HN 0.024 nan 8.190 nan 0.000 0.487 92 W N 1.688 122.864 121.300 -0.207 0.000 2.313 92 W HA 0.701 5.361 4.660 0.000 0.000 0.328 92 W C -0.066 176.427 176.519 -0.045 0.000 1.197 92 W CA -0.877 56.203 57.345 -0.441 0.000 1.235 92 W CB 0.648 29.842 29.460 -0.443 0.000 1.158 92 W HN 0.474 nan 8.180 nan 0.000 0.578 93 I N 3.533 124.315 120.570 0.354 0.000 2.418 93 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 93 I C 0.003 176.209 176.117 0.149 0.000 1.008 93 I CA -0.733 60.701 61.300 0.223 0.000 1.104 93 I CB 1.414 39.513 38.000 0.166 0.000 1.264 93 I HN 0.291 nan 8.210 nan 0.000 0.438 94 S N 5.780 121.534 115.700 0.090 0.000 2.537 94 S HA 0.775 5.245 4.470 -0.001 0.000 0.301 94 S C -0.702 173.906 174.600 0.013 0.000 1.092 94 S CA -0.657 57.574 58.200 0.052 0.000 1.048 94 S CB 2.012 65.247 63.200 0.058 0.000 1.053 94 S HN 0.282 nan 8.310 nan 0.000 0.501 95 V N 2.772 122.681 119.914 -0.009 0.000 2.384 95 V HA 0.400 4.520 4.120 -0.001 0.000 0.287 95 V C -0.431 175.649 176.094 -0.023 0.000 1.020 95 V CA -0.683 61.602 62.300 -0.024 0.000 0.850 95 V CB 1.380 33.179 31.823 -0.040 0.000 0.987 95 V HN 0.986 nan 8.190 nan 0.000 0.436 96 D N 3.477 123.864 120.400 -0.021 0.000 2.479 96 D HA 0.424 5.063 4.640 -0.001 0.000 0.218 96 D C -0.199 176.086 176.300 -0.024 0.000 1.131 96 D CA 0.440 54.428 54.000 -0.020 0.000 0.916 96 D CB 1.059 41.855 40.800 -0.007 0.000 1.022 96 D HN 0.673 nan 8.370 nan 0.000 0.515 97 T N 0.450 114.985 114.554 -0.031 0.000 2.821 97 T HA 0.370 4.720 4.350 -0.001 0.000 0.306 97 T C 0.134 174.813 174.700 -0.035 0.000 1.313 97 T CA -0.436 61.645 62.100 -0.031 0.000 1.012 97 T CB 1.347 70.194 68.868 -0.034 0.000 1.298 97 T HN -0.018 nan 8.240 nan 0.000 0.502 98 S N 0.635 116.315 115.700 -0.032 0.000 2.733 98 S HA 0.297 4.766 4.470 -0.001 0.000 0.247 98 S C 0.004 174.586 174.600 -0.029 0.000 1.043 98 S CA -0.319 57.861 58.200 -0.034 0.000 1.066 98 S CB 0.276 63.455 63.200 -0.035 0.000 1.045 98 S HN 0.518 nan 8.310 nan 0.000 0.586 99 K N 2.553 122.937 120.400 -0.027 0.000 2.227 99 K HA 0.270 4.589 4.320 -0.001 0.000 0.280 99 K C -2.119 174.465 176.600 -0.027 0.000 1.041 99 K CA -2.217 54.055 56.287 -0.024 0.000 0.905 99 K CB 1.023 33.510 32.500 -0.021 0.000 1.068 99 K HN -0.123 nan 8.250 nan 0.000 0.470 100 P HA -0.242 nan 4.420 nan 0.000 0.216 100 P C 0.704 177.988 177.300 -0.027 0.000 1.150 100 P CA 1.323 64.407 63.100 -0.026 0.000 0.837 100 P CB 0.239 31.925 31.700 -0.024 0.000 0.786 101 E N -0.083 120.103 120.200 -0.024 0.000 2.150 101 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 101 E C 1.999 178.582 176.600 -0.029 0.000 0.985 101 E CA 1.077 57.462 56.400 -0.024 0.000 0.814 101 E CB -1.521 28.167 29.700 -0.020 0.000 0.752 101 E HN 0.143 nan 8.360 nan 0.000 0.466 102 V N 1.648 121.544 119.914 -0.030 0.000 2.453 102 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 102 V C 2.513 178.582 176.094 -0.041 0.000 1.048 102 V CA 1.159 63.438 62.300 -0.036 0.000 1.049 102 V CB -0.540 31.262 31.823 -0.035 0.000 0.672 102 V HN 0.108 nan 8.190 nan 0.000 0.457 103 I N -0.292 120.254 120.570 -0.040 0.000 2.113 103 I HA -0.251 3.918 4.170 -0.001 0.000 0.238 103 I C 2.843 178.930 176.117 -0.049 0.000 1.070 103 I CA 1.772 63.045 61.300 -0.045 0.000 1.332 103 I CB -0.412 37.563 38.000 -0.041 0.000 1.044 103 I HN 0.158 nan 8.210 nan 0.000 0.402 104 R N 0.331 120.806 120.500 -0.043 0.000 2.080 104 R HA -0.187 4.153 4.340 -0.001 0.000 0.236 104 R C 2.259 178.531 176.300 -0.047 0.000 1.137 104 R CA 1.417 57.491 56.100 -0.043 0.000 0.943 104 R CB -0.309 29.970 30.300 -0.035 0.000 0.846 104 R HN 0.293 nan 8.270 nan 0.000 0.431 105 E N 0.182 120.357 120.200 -0.043 0.000 2.204 105 E HA -0.082 4.267 4.350 -0.001 0.000 0.195 105 E C 1.975 178.543 176.600 -0.054 0.000 0.990 105 E CA 1.008 57.382 56.400 -0.044 0.000 0.821 105 E CB -0.040 29.638 29.700 -0.036 0.000 0.750 105 E HN 0.191 nan 8.360 nan 0.000 0.477 106 S N 0.567 116.230 115.700 -0.061 0.000 2.387 106 S HA -0.038 4.432 4.470 -0.001 0.000 0.226 106 S C 2.032 176.572 174.600 -0.099 0.000 1.026 106 S CA 0.803 58.958 58.200 -0.075 0.000 0.972 106 S CB -0.047 63.109 63.200 -0.073 0.000 0.814 106 S HN 0.393 nan 8.310 nan 0.000 0.477 107 A N 2.272 125.034 122.820 -0.096 0.000 1.877 107 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 107 A C 2.002 179.515 177.584 -0.119 0.000 1.186 107 A CA 1.433 53.398 52.037 -0.119 0.000 0.620 107 A CB -0.483 18.458 19.000 -0.098 0.000 0.822 107 A HN 0.418 nan 8.150 nan 0.000 0.443 108 K N -0.271 120.076 120.400 -0.088 0.000 2.152 108 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 108 K C 1.505 178.056 176.600 -0.082 0.000 1.048 108 K CA 1.683 57.924 56.287 -0.077 0.000 0.933 108 K CB -0.418 32.048 32.500 -0.057 0.000 0.721 108 K HN 0.591 nan 8.250 nan 0.000 0.447 109 V N -3.160 116.702 119.914 -0.087 0.000 3.514 109 V HA 0.371 4.490 4.120 -0.001 0.000 0.301 109 V C 0.783 176.809 176.094 -0.114 0.000 1.346 109 V CA 0.369 62.620 62.300 -0.081 0.000 1.156 109 V CB -0.118 31.669 31.823 -0.059 0.000 1.029 109 V HN 0.388 nan 8.190 nan 0.000 0.428 110 G N -0.412 108.285 108.800 -0.172 0.000 2.138 110 G HA2 0.018 3.977 3.960 -0.001 0.000 0.193 110 G HA3 0.018 3.977 3.960 -0.001 0.000 0.193 110 G C 0.317 174.944 174.900 -0.455 0.000 0.998 110 G CA 0.031 44.963 45.100 -0.281 0.000 0.668 110 G HN 1.571 nan 8.290 nan 0.000 0.516 111 A N -0.055 122.561 122.820 -0.340 0.000 2.445 111 A HA 0.637 4.956 4.320 -0.001 0.000 0.242 111 A C 1.055 178.331 177.584 -0.514 0.000 1.075 111 A CA 0.677 52.524 52.037 -0.317 0.000 0.777 111 A CB 0.175 19.078 19.000 -0.162 0.000 1.013 111 A HN 0.514 nan 8.150 nan 0.000 0.493 112 H N 1.193 120.075 119.070 -0.313 0.000 2.615 112 H HA 0.300 4.856 4.556 -0.000 0.000 0.275 112 H C -0.176 174.965 175.328 -0.312 0.000 0.981 112 H CA 0.585 56.312 56.048 -0.535 0.000 1.252 112 H CB 0.499 29.523 29.762 -1.229 0.000 1.447 112 H HN 0.521 nan 8.280 nan 0.000 0.498 113 I N 1.724 122.278 120.570 -0.028 0.000 2.647 113 I HA 0.265 4.434 4.170 -0.001 0.000 0.295 113 I C -0.692 175.417 176.117 -0.013 0.000 1.078 113 I CA -0.911 60.398 61.300 0.015 0.000 1.048 113 I CB 3.132 41.191 38.000 0.098 0.000 1.239 113 I HN -0.123 nan 8.210 nan 0.000 0.421 114 I N 4.373 124.930 120.570 -0.022 0.000 2.291 114 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 114 I C -0.081 176.020 176.117 -0.026 0.000 1.050 114 I CA -0.134 61.148 61.300 -0.031 0.000 1.245 114 I CB 0.505 38.481 38.000 -0.040 0.000 1.405 114 I HN 0.467 nan 8.210 nan 0.000 0.478 115 N N 5.174 123.859 118.700 -0.024 0.000 2.678 115 N HA 0.111 4.850 4.740 -0.001 0.000 0.231 115 N C -1.033 174.453 175.510 -0.040 0.000 1.038 115 N CA -0.375 52.658 53.050 -0.027 0.000 0.932 115 N CB 0.452 38.931 38.487 -0.013 0.000 1.176 115 N HN 0.376 nan 8.380 nan 0.000 0.511 116 D N 3.650 124.021 120.400 -0.049 0.000 2.412 116 D HA 0.071 4.711 4.640 -0.001 0.000 0.224 116 D C 1.790 178.036 176.300 -0.089 0.000 1.093 116 D CA -0.605 53.359 54.000 -0.060 0.000 0.850 116 D CB 0.625 41.395 40.800 -0.050 0.000 1.046 116 D HN 0.510 nan 8.370 nan 0.000 0.507 117 I N 1.702 122.196 120.570 -0.127 0.000 2.700 117 I HA -0.110 4.060 4.170 -0.001 0.000 0.261 117 I C 0.886 176.872 176.117 -0.218 0.000 1.219 117 I CA 0.897 62.056 61.300 -0.234 0.000 1.463 117 I CB -0.225 37.544 38.000 -0.385 0.000 1.092 117 I HN 0.234 nan 8.210 nan 0.000 0.452 118 R N 1.197 121.615 120.500 -0.137 0.000 2.310 118 R HA 0.177 4.517 4.340 -0.001 0.000 0.202 118 R C 0.447 176.720 176.300 -0.045 0.000 0.933 118 R CA 0.404 56.445 56.100 -0.099 0.000 1.054 118 R CB 0.035 30.291 30.300 -0.073 0.000 0.985 118 R HN 0.347 nan 8.270 nan 0.000 0.489 119 S N 0.992 116.669 115.700 -0.037 0.000 3.614 119 S HA -0.159 4.311 4.470 -0.001 0.000 0.360 119 S C 0.303 174.891 174.600 -0.020 0.000 1.023 119 S CA 0.741 58.939 58.200 -0.003 0.000 1.114 119 S CB -1.485 61.764 63.200 0.082 0.000 0.907 119 S HN 0.542 nan 8.310 nan 0.000 0.470 120 L N -1.788 119.417 121.223 -0.031 0.000 3.634 120 L HA -0.290 4.050 4.340 -0.001 0.000 0.423 120 L C 1.435 178.288 176.870 -0.028 0.000 1.253 120 L CA 0.705 55.526 54.840 -0.032 0.000 0.885 120 L CB -2.534 39.504 42.059 -0.036 0.000 1.789 120 L HN 0.740 nan 8.230 nan 0.000 0.904 121 S N -3.178 112.507 115.700 -0.025 0.000 2.503 121 S HA 0.106 4.576 4.470 -0.001 0.000 0.217 121 S C 0.801 175.389 174.600 -0.020 0.000 0.999 121 S CA -0.315 57.873 58.200 -0.020 0.000 0.914 121 S CB 0.328 63.520 63.200 -0.012 0.000 0.782 121 S HN 0.414 nan 8.310 nan 0.000 0.520 122 E N 3.195 123.382 120.200 -0.023 0.000 2.373 122 E HA 0.277 4.626 4.350 -0.001 0.000 0.267 122 E C -2.650 173.938 176.600 -0.019 0.000 1.032 122 E CA -2.367 54.021 56.400 -0.020 0.000 0.889 122 E CB -0.035 29.652 29.700 -0.021 0.000 0.984 122 E HN 0.216 nan 8.360 nan 0.000 0.425 123 P HA -0.035 nan 4.420 nan 0.000 0.258 123 P C 0.698 177.988 177.300 -0.017 0.000 1.172 123 P CA 1.114 64.205 63.100 -0.016 0.000 0.762 123 P CB 0.253 31.945 31.700 -0.013 0.000 0.764 124 G N 3.067 111.857 108.800 -0.018 0.000 2.176 124 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.253 124 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.253 124 G C 1.150 176.037 174.900 -0.022 0.000 0.979 124 G CA 0.405 45.494 45.100 -0.019 0.000 0.641 124 G HN 0.660 nan 8.290 nan 0.000 0.530 125 A N -0.275 122.530 122.820 -0.024 0.000 1.898 125 A HA 0.359 4.678 4.320 -0.001 0.000 0.216 125 A C 2.346 179.912 177.584 -0.029 0.000 1.181 125 A CA 2.148 54.169 52.037 -0.027 0.000 0.620 125 A CB -0.290 18.693 19.000 -0.029 0.000 0.819 125 A HN 1.225 nan 8.150 nan 0.000 0.442 126 L N 0.079 121.285 121.223 -0.029 0.000 2.012 126 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 126 L C 2.177 179.030 176.870 -0.028 0.000 1.073 126 L CA 2.611 57.433 54.840 -0.030 0.000 0.748 126 L CB -0.577 41.464 42.059 -0.030 0.000 0.891 126 L HN 0.424 nan 8.230 nan 0.000 0.431 127 E N -0.266 119.919 120.200 -0.026 0.000 2.106 127 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 127 E C 2.201 178.786 176.600 -0.026 0.000 0.984 127 E CA 1.286 57.672 56.400 -0.024 0.000 0.806 127 E CB -0.577 29.110 29.700 -0.021 0.000 0.750 127 E HN 0.597 nan 8.360 nan 0.000 0.458 128 A N 0.969 123.773 122.820 -0.027 0.000 1.930 128 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 128 A C 2.333 179.897 177.584 -0.033 0.000 1.175 128 A CA 1.664 53.683 52.037 -0.030 0.000 0.627 128 A CB -0.731 18.251 19.000 -0.030 0.000 0.815 128 A HN 0.280 nan 8.150 nan 0.000 0.443 129 A N 0.033 122.832 122.820 -0.034 0.000 1.855 129 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 129 A C 2.538 180.102 177.584 -0.034 0.000 1.191 129 A CA 2.056 54.071 52.037 -0.036 0.000 0.613 129 A CB -1.157 17.821 19.000 -0.036 0.000 0.829 129 A HN 1.047 nan 8.150 nan 0.000 0.442 130 A N -0.022 122.780 122.820 -0.030 0.000 1.892 130 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 130 A C 1.900 179.469 177.584 -0.026 0.000 1.188 130 A CA 1.856 53.877 52.037 -0.026 0.000 0.631 130 A CB -0.739 18.247 19.000 -0.024 0.000 0.822 130 A HN 0.648 nan 8.150 nan 0.000 0.447 131 E N -0.814 119.369 120.200 -0.027 0.000 2.118 131 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 131 E C 2.213 178.793 176.600 -0.032 0.000 0.992 131 E CA 1.775 58.158 56.400 -0.028 0.000 0.804 131 E CB -0.396 29.287 29.700 -0.028 0.000 0.741 131 E HN 0.895 nan 8.360 nan 0.000 0.458 132 T N -2.745 111.787 114.554 -0.038 0.000 2.951 132 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 132 T C 1.731 176.405 174.700 -0.043 0.000 1.073 132 T CA 0.849 62.921 62.100 -0.047 0.000 1.134 132 T CB -0.093 68.741 68.868 -0.057 0.000 0.884 132 T HN 0.311 nan 8.240 nan 0.000 0.479 133 G N 1.290 110.070 108.800 -0.033 0.000 2.166 133 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 133 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 133 G C 0.004 174.892 174.900 -0.020 0.000 0.986 133 G CA 0.457 45.544 45.100 -0.022 0.000 0.683 133 G HN 0.659 nan 8.290 nan 0.000 0.527 134 L N 0.387 121.588 121.223 -0.036 0.000 2.439 134 L HA 0.409 4.748 4.340 -0.001 0.000 0.261 134 L C -1.582 175.277 176.870 -0.017 0.000 1.153 134 L CA -2.162 52.653 54.840 -0.040 0.000 0.808 134 L CB 0.687 42.701 42.059 -0.074 0.000 1.126 134 L HN -0.101 nan 8.230 nan 0.000 0.460 135 P HA 0.059 nan 4.420 nan 0.000 0.268 135 P C -1.167 176.127 177.300 -0.009 0.000 1.205 135 P CA -0.168 62.940 63.100 0.014 0.000 0.771 135 P CB 0.752 32.491 31.700 0.066 0.000 0.858 136 V N 0.693 120.590 119.914 -0.027 0.000 2.540 136 V HA 0.509 4.629 4.120 -0.001 0.000 0.302 136 V C -0.624 175.437 176.094 -0.055 0.000 1.035 136 V CA -0.952 61.324 62.300 -0.040 0.000 0.873 136 V CB 1.377 33.173 31.823 -0.045 0.000 0.992 136 V HN 0.695 nan 8.190 nan 0.000 0.428 137 C N 6.686 125.955 119.300 -0.051 0.000 2.307 137 C HA 0.729 5.188 4.460 -0.001 0.000 0.340 137 C C -0.054 174.899 174.990 -0.062 0.000 1.275 137 C CA -0.447 58.531 59.018 -0.067 0.000 1.811 137 C CB -0.740 26.969 27.740 -0.050 0.000 2.372 137 C HN 0.963 nan 8.230 nan 0.000 0.531 138 L N 7.161 128.340 121.223 -0.074 0.000 2.296 138 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 138 L C 0.098 177.015 176.870 0.079 0.000 1.023 138 L CA -0.124 54.715 54.840 -0.001 0.000 0.812 138 L CB 1.373 43.423 42.059 -0.014 0.000 1.223 138 L HN 0.683 nan 8.230 nan 0.000 0.421 139 M N 2.751 122.404 119.600 0.088 0.000 2.456 139 M HA 0.345 4.824 4.480 -0.001 0.000 0.324 139 M C -0.915 175.356 176.300 -0.049 0.000 1.124 139 M CA -0.755 54.562 55.300 0.029 0.000 0.959 139 M CB 2.019 34.534 32.600 -0.142 0.000 1.692 139 M HN 0.588 nan 8.290 nan 0.000 0.444 140 H N 4.892 123.800 119.070 -0.270 0.000 2.646 140 H HA 0.587 5.143 4.556 -0.001 0.000 0.325 140 H C -1.318 173.696 175.328 -0.524 0.000 1.075 140 H CA 0.072 55.669 56.048 -0.752 0.000 1.421 140 H CB 0.893 30.137 29.762 -0.863 0.000 1.461 140 H HN 0.754 nan 8.280 nan 0.000 0.525 141 M N 4.422 123.099 119.600 -1.538 0.000 2.414 141 M HA 0.236 4.715 4.480 -0.001 0.000 0.287 141 M C -2.091 173.720 176.300 -0.816 0.000 1.181 141 M CA -0.843 53.932 55.300 -0.876 0.000 0.933 141 M CB 2.102 34.408 32.600 -0.490 0.000 1.732 141 M HN 0.660 nan 8.290 nan 0.000 0.486 142 Q N 2.811 122.395 119.800 -0.360 0.000 2.348 142 Q HA 0.745 5.085 4.340 -0.001 0.000 0.265 142 Q C -0.074 175.885 176.000 -0.068 0.000 0.998 142 Q CA 1.206 56.925 55.803 -0.141 0.000 0.831 142 Q CB 1.639 30.395 28.738 0.029 0.000 1.251 142 Q HN 1.105 nan 8.270 nan 0.000 0.456 143 G N 3.226 111.983 108.800 -0.072 0.000 2.508 143 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 143 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 143 G C -0.952 173.934 174.900 -0.024 0.000 1.287 143 G CA -0.403 44.678 45.100 -0.033 0.000 0.916 143 G HN 0.708 nan 8.290 nan 0.000 0.574 144 N N 1.817 120.521 118.700 0.005 0.000 2.419 144 N HA 0.487 5.226 4.740 -0.001 0.000 0.277 144 N C -0.607 174.940 175.510 0.063 0.000 1.006 144 N CA -1.567 51.494 53.050 0.017 0.000 0.923 144 N CB 2.192 40.687 38.487 0.014 0.000 1.140 144 N HN 0.177 nan 8.380 nan 0.000 0.488 145 P HA -0.154 nan 4.420 nan 0.000 0.215 145 P C 0.012 177.408 177.300 0.161 0.000 1.157 145 P CA 1.635 64.863 63.100 0.214 0.000 0.874 145 P CB 0.279 32.090 31.700 0.185 0.000 0.790 146 K N 0.449 120.907 120.400 0.098 0.000 2.665 146 K HA 0.097 4.417 4.320 -0.001 0.000 0.214 146 K C 0.276 176.903 176.600 0.045 0.000 1.032 146 K CA 0.084 56.411 56.287 0.066 0.000 1.198 146 K CB -0.609 31.922 32.500 0.051 0.000 0.941 146 K HN 0.306 nan 8.250 nan 0.000 0.491 147 T N -1.591 112.990 114.554 0.046 0.000 2.837 147 T HA 0.315 4.665 4.350 -0.001 0.000 0.285 147 T C 0.765 175.481 174.700 0.025 0.000 0.984 147 T CA -0.785 61.333 62.100 0.031 0.000 1.049 147 T CB 1.385 70.269 68.868 0.027 0.000 0.947 147 T HN 0.045 nan 8.240 nan 0.000 0.472 148 M N 1.282 120.893 119.600 0.019 0.000 2.505 148 M HA 0.135 4.615 4.480 -0.001 0.000 0.230 148 M C 1.137 177.446 176.300 0.015 0.000 1.153 148 M CA -0.213 55.096 55.300 0.014 0.000 0.997 148 M CB -0.006 32.601 32.600 0.012 0.000 1.606 148 M HN 0.701 nan 8.290 nan 0.000 0.481 149 Q N 1.329 121.140 119.800 0.017 0.000 2.396 149 Q HA 0.124 4.463 4.340 -0.001 0.000 0.221 149 Q C -0.447 175.567 176.000 0.023 0.000 1.025 149 Q CA 0.049 55.862 55.803 0.017 0.000 0.946 149 Q CB 1.036 29.784 28.738 0.015 0.000 1.224 149 Q HN 0.113 nan 8.270 nan 0.000 0.539 150 E N 0.355 120.569 120.200 0.023 0.000 2.318 150 E HA 0.367 4.716 4.350 -0.001 0.000 0.265 150 E C -0.846 175.781 176.600 0.045 0.000 1.069 150 E CA -0.246 56.174 56.400 0.034 0.000 0.893 150 E CB 1.284 31.002 29.700 0.030 0.000 1.076 150 E HN 0.665 nan 8.360 nan 0.000 0.414 151 A N 3.543 126.408 122.820 0.074 0.000 2.477 151 A HA 0.332 4.652 4.320 -0.001 0.000 0.246 151 A C -1.923 175.719 177.584 0.096 0.000 1.078 151 A CA -0.880 51.230 52.037 0.122 0.000 0.770 151 A CB -0.621 18.502 19.000 0.204 0.000 1.011 151 A HN 0.301 nan 8.150 nan 0.000 0.494 152 P HA 0.237 nan 4.420 nan 0.000 0.274 152 P C -0.465 176.802 177.300 -0.054 0.000 1.264 152 P CA -0.137 62.887 63.100 -0.127 0.000 0.795 152 P CB 0.375 31.855 31.700 -0.368 0.000 1.064 153 K N -0.374 119.928 120.400 -0.162 0.000 2.156 153 K HA 0.542 4.861 4.320 -0.001 0.000 0.254 153 K C -0.941 175.495 176.600 -0.273 0.000 0.950 153 K CA -0.362 55.912 56.287 -0.021 0.000 0.849 153 K CB 0.938 33.440 32.500 0.003 0.000 1.100 153 K HN 0.367 nan 8.250 nan 0.000 0.434 154 Y N -0.208 120.091 120.300 -0.001 0.000 2.512 154 Y HA 0.078 4.628 4.550 -0.000 0.000 0.348 154 Y C 0.681 176.589 175.900 0.012 0.000 0.990 154 Y CA -0.781 57.282 58.100 -0.061 0.000 1.033 154 Y CB 1.939 40.279 38.460 -0.200 0.000 1.259 154 Y HN 0.712 nan 8.280 nan 0.000 0.461 155 D N 0.414 120.914 120.400 0.167 0.000 2.097 155 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 155 D C -0.279 176.099 176.300 0.131 0.000 0.984 155 D CA 1.633 55.703 54.000 0.116 0.000 0.826 155 D CB 0.435 41.286 40.800 0.085 0.000 0.973 155 D HN 0.511 nan 8.370 nan 0.000 0.460 156 D N -0.862 119.625 120.400 0.144 0.000 2.548 156 D HA -0.038 4.601 4.640 -0.001 0.000 0.214 156 D C 0.599 176.929 176.300 0.049 0.000 1.345 156 D CA -0.286 53.781 54.000 0.111 0.000 0.945 156 D CB 1.430 42.288 40.800 0.097 0.000 1.499 156 D HN -0.015 nan 8.370 nan 0.000 0.579 157 V N 4.938 124.804 119.914 -0.079 0.000 2.332 157 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 157 V C 1.914 177.854 176.094 -0.257 0.000 1.055 157 V CA 1.757 63.770 62.300 -0.479 0.000 1.038 157 V CB -0.570 30.828 31.823 -0.708 0.000 0.651 157 V HN 0.611 nan 8.190 nan 0.000 0.450 158 F N 1.155 121.011 119.950 -0.157 0.000 2.186 158 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 158 F C 2.181 177.957 175.800 -0.041 0.000 1.090 158 F CA 1.666 59.621 58.000 -0.075 0.000 1.307 158 F CB -0.595 38.353 39.000 -0.087 0.000 1.019 158 F HN 0.181 nan 8.300 nan 0.000 0.489 159 A N -0.282 122.643 122.820 0.176 0.000 1.930 159 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 159 A C 2.046 179.633 177.584 0.005 0.000 1.175 159 A CA 1.695 53.805 52.037 0.121 0.000 0.627 159 A CB -0.821 18.256 19.000 0.128 0.000 0.815 159 A HN 0.438 nan 8.150 nan 0.000 0.443 160 E N 0.105 120.281 120.200 -0.040 0.000 2.106 160 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 160 E C 1.777 178.249 176.600 -0.214 0.000 0.984 160 E CA 1.569 57.937 56.400 -0.053 0.000 0.806 160 E CB -0.420 29.315 29.700 0.058 0.000 0.750 160 E HN 0.245 nan 8.360 nan 0.000 0.458 161 V N 1.012 120.658 119.914 -0.448 0.000 2.358 161 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 161 V C 2.272 178.084 176.094 -0.469 0.000 1.047 161 V CA 1.916 63.789 62.300 -0.710 0.000 1.035 161 V CB -0.878 30.481 31.823 -0.773 0.000 0.658 161 V HN 0.353 nan 8.190 nan 0.000 0.452 162 N N 0.965 119.586 118.700 -0.131 0.000 2.043 162 N HA -0.254 4.485 4.740 -0.001 0.000 0.193 162 N C 1.960 177.643 175.510 0.289 0.000 1.037 162 N CA 2.095 55.303 53.050 0.263 0.000 0.851 162 N CB -0.235 38.337 38.487 0.141 0.000 1.027 162 N HN 0.554 nan 8.380 nan 0.000 0.422 163 R N -0.775 119.809 120.500 0.140 0.000 2.096 163 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 163 R C 2.221 178.604 176.300 0.137 0.000 1.127 163 R CA 1.594 57.783 56.100 0.148 0.000 0.968 163 R CB -1.374 28.989 30.300 0.104 0.000 0.861 163 R HN 0.472 nan 8.270 nan 0.000 0.440 164 Y N 0.599 120.872 120.300 -0.044 0.000 2.128 164 Y HA -0.174 4.375 4.550 -0.001 0.000 0.284 164 Y C 1.452 177.353 175.900 0.001 0.000 1.154 164 Y CA 1.751 59.818 58.100 -0.055 0.000 1.149 164 Y CB -0.245 38.151 38.460 -0.108 0.000 0.976 164 Y HN 0.011 nan 8.280 nan 0.000 0.505 165 F N 0.189 120.182 119.950 0.072 0.000 2.102 165 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 165 F C 2.366 178.073 175.800 -0.154 0.000 1.105 165 F CA 1.348 59.243 58.000 -0.175 0.000 1.239 165 F CB -1.260 37.465 39.000 -0.459 0.000 0.991 165 F HN 0.070 nan 8.300 nan 0.000 0.474 166 I N -0.034 120.700 120.570 0.274 0.000 2.163 166 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 166 I C 2.553 178.710 176.117 0.067 0.000 1.085 166 I CA 1.939 63.384 61.300 0.242 0.000 1.347 166 I CB -0.564 37.602 38.000 0.277 0.000 1.044 166 I HN 0.214 nan 8.210 nan 0.000 0.408 167 E N 0.572 120.769 120.200 -0.006 0.000 2.077 167 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 167 E C 2.172 178.682 176.600 -0.151 0.000 0.989 167 E CA 1.141 57.493 56.400 -0.081 0.000 0.800 167 E CB 0.097 29.729 29.700 -0.114 0.000 0.746 167 E HN 0.452 nan 8.360 nan 0.000 0.452 168 Q N 0.269 119.916 119.800 -0.255 0.000 2.123 168 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 168 Q C 2.390 178.305 176.000 -0.142 0.000 0.966 168 Q CA 0.807 56.456 55.803 -0.256 0.000 0.845 168 Q CB -0.160 28.347 28.738 -0.386 0.000 0.907 168 Q HN 0.456 nan 8.270 nan 0.000 0.439 169 I N 0.888 121.391 120.570 -0.112 0.000 2.208 169 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 169 I C 2.325 178.413 176.117 -0.050 0.000 1.097 169 I CA 1.103 62.352 61.300 -0.085 0.000 1.363 169 I CB -0.367 37.591 38.000 -0.069 0.000 1.051 169 I HN 0.075 nan 8.210 nan 0.000 0.413 170 A N 0.806 123.605 122.820 -0.035 0.000 1.877 170 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 170 A C 2.416 179.980 177.584 -0.034 0.000 1.186 170 A CA 1.973 53.998 52.037 -0.021 0.000 0.620 170 A CB -0.693 18.300 19.000 -0.011 0.000 0.822 170 A HN 0.384 nan 8.150 nan 0.000 0.443 171 R N -0.742 119.726 120.500 -0.053 0.000 2.105 171 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 171 R C 2.092 178.364 176.300 -0.048 0.000 1.135 171 R CA 2.084 58.152 56.100 -0.054 0.000 0.967 171 R CB -0.765 29.489 30.300 -0.077 0.000 0.861 171 R HN 0.549 nan 8.270 nan 0.000 0.442 172 C N 0.668 119.935 119.300 -0.054 0.000 2.446 172 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 172 C C 2.336 177.305 174.990 -0.034 0.000 1.275 172 C CA 0.728 59.717 59.018 -0.048 0.000 1.727 172 C CB -0.682 27.023 27.740 -0.059 0.000 2.010 172 C HN 0.592 nan 8.230 nan 0.000 0.486 173 E N 0.286 120.468 120.200 -0.029 0.000 2.072 173 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 173 E C 2.179 178.769 176.600 -0.016 0.000 0.985 173 E CA 1.082 57.471 56.400 -0.018 0.000 0.801 173 E CB -0.294 29.400 29.700 -0.011 0.000 0.750 173 E HN 0.665 nan 8.360 nan 0.000 0.452 174 Q N -0.086 119.704 119.800 -0.017 0.000 2.234 174 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 174 Q C 1.765 177.755 176.000 -0.017 0.000 0.980 174 Q CA 1.326 57.120 55.803 -0.015 0.000 0.869 174 Q CB -0.014 28.715 28.738 -0.016 0.000 0.912 174 Q HN 0.193 nan 8.270 nan 0.000 0.436 175 A N -1.022 121.785 122.820 -0.021 0.000 2.275 175 A HA 0.374 4.693 4.320 -0.001 0.000 0.212 175 A C 1.398 178.970 177.584 -0.019 0.000 1.201 175 A CA 0.732 52.757 52.037 -0.021 0.000 0.843 175 A CB 0.144 19.128 19.000 -0.026 0.000 0.873 175 A HN 0.429 nan 8.150 nan 0.000 0.492 176 G N -0.847 107.942 108.800 -0.017 0.000 2.201 176 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.212 176 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.212 176 G C 0.098 174.989 174.900 -0.015 0.000 0.994 176 G CA -0.022 45.069 45.100 -0.014 0.000 0.644 176 G HN 0.423 nan 8.290 nan 0.000 0.508 177 I N 2.521 123.080 120.570 -0.020 0.000 2.308 177 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 177 I C 1.184 177.290 176.117 -0.019 0.000 1.078 177 I CA -0.158 61.130 61.300 -0.021 0.000 1.292 177 I CB 1.167 39.149 38.000 -0.030 0.000 1.423 177 I HN 0.324 nan 8.210 nan 0.000 0.493 178 A N 6.310 129.124 122.820 -0.011 0.000 2.546 178 A HA 0.006 4.326 4.320 -0.001 0.000 0.243 178 A C 1.650 179.225 177.584 -0.015 0.000 1.063 178 A CA -0.117 51.917 52.037 -0.006 0.000 0.757 178 A CB 0.172 19.175 19.000 0.006 0.000 0.991 178 A HN 0.933 nan 8.150 nan 0.000 0.503 179 K N 1.442 121.833 120.400 -0.015 0.000 2.144 179 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 179 K C 0.962 177.543 176.600 -0.032 0.000 1.047 179 K CA 2.396 58.667 56.287 -0.027 0.000 0.927 179 K CB -0.099 32.395 32.500 -0.010 0.000 0.716 179 K HN 0.775 nan 8.250 nan 0.000 0.454 180 E N 0.285 120.478 120.200 -0.012 0.000 2.515 180 E HA -0.078 4.272 4.350 -0.001 0.000 0.201 180 E C 0.747 177.339 176.600 -0.013 0.000 1.071 180 E CA 0.809 57.203 56.400 -0.010 0.000 0.880 180 E CB 0.201 29.911 29.700 0.017 0.000 0.828 180 E HN 0.311 nan 8.360 nan 0.000 0.540 181 K N -0.135 120.254 120.400 -0.018 0.000 2.358 181 K HA 0.221 4.540 4.320 -0.001 0.000 0.200 181 K C -0.137 176.437 176.600 -0.044 0.000 1.030 181 K CA -0.078 56.201 56.287 -0.013 0.000 1.097 181 K CB 0.519 33.018 32.500 -0.000 0.000 0.862 181 K HN 0.064 nan 8.250 nan 0.000 0.534 182 L N 1.336 122.514 121.223 -0.075 0.000 2.360 182 L HA 0.438 4.777 4.340 -0.001 0.000 0.271 182 L C -0.541 176.240 176.870 -0.148 0.000 1.057 182 L CA -1.185 53.586 54.840 -0.114 0.000 0.803 182 L CB 0.802 42.773 42.059 -0.146 0.000 1.207 182 L HN -0.158 nan 8.230 nan 0.000 0.445 183 L N 2.623 123.748 121.223 -0.164 0.000 2.381 183 L HA 0.598 4.937 4.340 -0.001 0.000 0.268 183 L C -0.573 176.132 176.870 -0.274 0.000 0.997 183 L CA -0.159 54.569 54.840 -0.186 0.000 0.818 183 L CB 1.847 43.833 42.059 -0.122 0.000 1.310 183 L HN 0.358 nan 8.230 nan 0.000 0.416 184 L N 1.750 122.743 121.223 -0.382 0.000 2.334 184 L HA 0.689 5.028 4.340 -0.001 0.000 0.276 184 L C -1.058 175.582 176.870 -0.384 0.000 1.014 184 L CA -0.516 53.933 54.840 -0.652 0.000 0.815 184 L CB 2.010 43.331 42.059 -1.229 0.000 1.268 184 L HN 0.550 nan 8.230 nan 0.000 0.428 185 D N 3.357 123.623 120.400 -0.223 0.000 2.736 185 D HA 0.262 4.902 4.640 -0.001 0.000 0.243 185 D C -2.189 174.138 176.300 0.045 0.000 1.304 185 D CA -1.634 52.332 54.000 -0.057 0.000 0.934 185 D CB 2.927 43.714 40.800 -0.023 0.000 1.382 185 D HN 0.105 nan 8.370 nan 0.000 0.571 186 P HA 0.092 nan 4.420 nan 0.000 0.228 186 P C 0.689 177.784 177.300 -0.343 0.000 1.151 186 P CA 0.822 63.710 63.100 -0.354 0.000 0.770 186 P CB 0.093 31.419 31.700 -0.623 0.000 0.786 187 G N -0.034 108.638 108.800 -0.213 0.000 2.422 187 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.290 187 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.290 187 G C -0.343 174.611 174.900 0.090 0.000 1.059 187 G CA -0.699 44.420 45.100 0.032 0.000 1.242 187 G HN 0.092 nan 8.290 nan 0.000 0.520 188 F N 0.103 120.159 119.950 0.177 0.000 2.572 188 F HA 0.379 4.906 4.527 0.000 0.000 0.370 188 F C 1.847 177.642 175.800 -0.007 0.000 1.103 188 F CA 1.699 59.738 58.000 0.065 0.000 1.286 188 F CB 1.029 40.029 39.000 0.000 0.000 1.105 188 F HN 1.083 nan 8.300 nan 0.000 0.583 189 G N 2.245 111.103 108.800 0.096 0.000 2.205 189 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.261 189 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.261 189 G C -0.076 174.669 174.900 -0.259 0.000 0.980 189 G CA -0.446 44.576 45.100 -0.130 0.000 0.632 189 G HN 0.463 nan 8.290 nan 0.000 0.533 190 F N 1.301 121.275 119.950 0.041 0.000 2.313 190 F HA 0.529 5.055 4.527 -0.001 0.000 0.369 190 F C 1.351 177.165 175.800 0.022 0.000 1.109 190 F CA 0.170 58.173 58.000 0.005 0.000 1.132 190 F CB 1.396 40.363 39.000 -0.054 0.000 1.291 190 F HN 0.712 nan 8.300 nan 0.000 0.496 191 G N 2.509 111.420 108.800 0.185 0.000 2.246 191 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.273 191 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.273 191 G C -0.266 174.815 174.900 0.301 0.000 1.055 191 G CA -0.329 44.885 45.100 0.190 0.000 0.851 191 G HN 0.542 nan 8.290 nan 0.000 0.500 192 K N 0.024 120.580 120.400 0.261 0.000 2.482 192 K HA 0.406 4.726 4.320 -0.001 0.000 0.251 192 K C 0.132 176.914 176.600 0.303 0.000 0.936 192 K CA -0.864 55.633 56.287 0.350 0.000 0.791 192 K CB 1.437 34.058 32.500 0.202 0.000 1.213 192 K HN 0.307 nan 8.250 nan 0.000 0.428 193 N N 1.863 120.785 118.700 0.370 0.000 2.418 193 N HA 0.059 4.798 4.740 -0.001 0.000 0.283 193 N C 0.798 176.342 175.510 0.058 0.000 1.267 193 N CA -0.631 52.475 53.050 0.094 0.000 0.975 193 N CB 0.174 38.649 38.487 -0.020 0.000 1.167 193 N HN 0.420 nan 8.380 nan 0.000 0.581 194 L N 0.069 121.322 121.223 0.050 0.000 1.990 194 L HA -0.194 4.146 4.340 -0.001 0.000 0.213 194 L C 2.019 178.996 176.870 0.177 0.000 1.072 194 L CA 2.007 56.926 54.840 0.132 0.000 0.755 194 L CB -1.338 40.794 42.059 0.123 0.000 0.889 194 L HN 0.692 nan 8.230 nan 0.000 0.432 195 S N -1.310 114.416 115.700 0.043 0.000 2.359 195 S HA -0.266 4.204 4.470 -0.001 0.000 0.224 195 S C 1.782 176.441 174.600 0.099 0.000 1.035 195 S CA 1.674 59.899 58.200 0.041 0.000 1.018 195 S CB -0.968 62.181 63.200 -0.086 0.000 0.876 195 S HN 0.694 nan 8.310 nan 0.000 0.448 196 H N 1.626 120.765 119.070 0.115 0.000 2.353 196 H HA 0.011 4.567 4.556 -0.001 0.000 0.300 196 H C 2.219 177.590 175.328 0.072 0.000 1.090 196 H CA 1.173 57.254 56.048 0.054 0.000 1.327 196 H CB -0.125 29.634 29.762 -0.006 0.000 1.383 196 H HN 0.279 nan 8.280 nan 0.000 0.508 197 N N 0.460 119.280 118.700 0.201 0.000 2.084 197 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 197 N C 1.458 177.024 175.510 0.094 0.000 1.030 197 N CA 1.244 54.393 53.050 0.164 0.000 0.849 197 N CB -0.370 38.141 38.487 0.040 0.000 1.012 197 N HN 0.398 nan 8.380 nan 0.000 0.423 198 Y N 1.327 121.737 120.300 0.183 0.000 2.439 198 Y HA 0.050 4.599 4.550 -0.001 0.000 0.292 198 Y C 2.583 178.577 175.900 0.156 0.000 1.130 198 Y CA 0.534 58.717 58.100 0.139 0.000 1.254 198 Y CB -0.097 38.405 38.460 0.070 0.000 1.000 198 Y HN 0.004 nan 8.280 nan 0.000 0.554 199 S N -0.347 115.512 115.700 0.265 0.000 2.371 199 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 199 S C 1.909 176.659 174.600 0.250 0.000 1.029 199 S CA 0.801 59.128 58.200 0.211 0.000 0.978 199 S CB -0.376 62.930 63.200 0.177 0.000 0.833 199 S HN 0.202 nan 8.310 nan 0.000 0.466 200 L N 1.174 122.573 121.223 0.293 0.000 2.046 200 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 200 L C 2.140 179.305 176.870 0.491 0.000 1.077 200 L CA 1.311 56.379 54.840 0.379 0.000 0.747 200 L CB -1.108 41.048 42.059 0.161 0.000 0.896 200 L HN 0.282 nan 8.230 nan 0.000 0.432 201 L N -0.504 121.013 121.223 0.489 0.000 2.056 201 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 201 L C 2.494 179.518 176.870 0.256 0.000 1.078 201 L CA 1.897 56.948 54.840 0.352 0.000 0.749 201 L CB -0.869 41.251 42.059 0.103 0.000 0.901 201 L HN 0.193 nan 8.230 nan 0.000 0.433 202 A N -0.317 122.638 122.820 0.224 0.000 1.940 202 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 202 A C 2.189 179.843 177.584 0.117 0.000 1.176 202 A CA 1.795 53.923 52.037 0.152 0.000 0.631 202 A CB -0.477 18.596 19.000 0.122 0.000 0.814 202 A HN 0.541 nan 8.150 nan 0.000 0.446 203 R N -1.042 119.534 120.500 0.126 0.000 2.466 203 R HA 0.271 4.610 4.340 -0.001 0.000 0.279 203 R C 1.247 177.648 176.300 0.169 0.000 0.976 203 R CA -0.269 55.852 56.100 0.034 0.000 1.081 203 R CB -0.114 30.060 30.300 -0.209 0.000 1.215 203 R HN 0.405 nan 8.270 nan 0.000 0.546 204 L N 1.310 122.713 121.223 0.300 0.000 2.043 204 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 204 L C 2.259 179.316 176.870 0.312 0.000 1.075 204 L CA 2.038 57.133 54.840 0.424 0.000 0.752 204 L CB -0.414 41.868 42.059 0.371 0.000 0.891 204 L HN 0.237 nan 8.230 nan 0.000 0.432 205 A N -1.009 121.955 122.820 0.240 0.000 2.024 205 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 205 A C 2.079 179.820 177.584 0.262 0.000 1.164 205 A CA 1.873 54.086 52.037 0.294 0.000 0.643 205 A CB -0.635 18.511 19.000 0.244 0.000 0.806 205 A HN 0.667 nan 8.150 nan 0.000 0.451 206 E N -1.296 118.985 120.200 0.134 0.000 2.418 206 E HA -0.091 4.259 4.350 -0.001 0.000 0.197 206 E C 0.736 177.489 176.600 0.255 0.000 1.026 206 E CA 0.468 56.935 56.400 0.111 0.000 0.862 206 E CB -0.201 29.441 29.700 -0.097 0.000 0.799 206 E HN 0.734 nan 8.360 nan 0.000 0.518 207 F N 0.029 120.191 119.950 0.353 0.000 2.802 207 F HA 0.033 4.559 4.527 -0.001 0.000 0.300 207 F C 1.512 177.398 175.800 0.143 0.000 1.168 207 F CA 0.619 58.811 58.000 0.321 0.000 1.433 207 F CB -0.239 38.897 39.000 0.227 0.000 1.115 207 F HN 0.101 nan 8.300 nan 0.000 0.582 208 H N -2.191 117.103 119.070 0.373 0.000 2.546 208 H HA -0.105 4.450 4.556 -0.001 0.000 0.277 208 H C 1.996 177.423 175.328 0.165 0.000 1.004 208 H CA 1.182 57.377 56.048 0.245 0.000 1.231 208 H CB -0.308 29.565 29.762 0.185 0.000 1.382 208 H HN 0.465 nan 8.280 nan 0.000 0.580 209 H N -1.440 117.740 119.070 0.184 0.000 2.489 209 H HA -0.134 4.422 4.556 -0.001 0.000 0.295 209 H C 1.098 176.413 175.328 -0.022 0.000 1.082 209 H CA 1.264 57.322 56.048 0.018 0.000 1.295 209 H CB -0.619 29.081 29.762 -0.103 0.000 1.380 209 H HN 0.266 nan 8.280 nan 0.000 0.548 210 F N 0.195 119.900 119.950 -0.409 0.000 2.456 210 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 210 F C 0.995 176.737 175.800 -0.095 0.000 1.104 210 F CA 0.824 58.646 58.000 -0.296 0.000 1.435 210 F CB -0.292 38.519 39.000 -0.315 0.000 1.078 210 F HN 0.253 nan 8.300 nan 0.000 0.546 211 N N 0.663 119.458 118.700 0.159 0.000 2.754 211 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 211 N C -1.060 174.496 175.510 0.076 0.000 1.093 211 N CA 0.321 53.448 53.050 0.128 0.000 0.699 211 N CB -1.299 37.239 38.487 0.086 0.000 1.016 211 N HN 0.226 nan 8.380 nan 0.000 0.552 212 L N -0.524 120.741 121.223 0.069 0.000 2.333 212 L HA 0.695 5.035 4.340 -0.001 0.000 0.263 212 L C -1.960 174.868 176.870 -0.070 0.000 1.014 212 L CA -2.127 52.681 54.840 -0.053 0.000 0.820 212 L CB 1.810 43.791 42.059 -0.130 0.000 1.352 212 L HN -0.105 nan 8.230 nan 0.000 0.421 213 P HA 0.161 nan 4.420 nan 0.000 0.269 213 P C -1.201 176.083 177.300 -0.028 0.000 1.209 213 P CA 0.045 62.960 63.100 -0.308 0.000 0.776 213 P CB 0.456 31.926 31.700 -0.382 0.000 0.876 214 L N 2.680 124.073 121.223 0.284 0.000 2.313 214 L HA 0.534 4.873 4.340 -0.001 0.000 0.283 214 L C 0.084 177.022 176.870 0.113 0.000 1.013 214 L CA -0.765 54.139 54.840 0.107 0.000 0.816 214 L CB 1.464 43.576 42.059 0.089 0.000 1.236 214 L HN 0.276 nan 8.230 nan 0.000 0.419 215 L N 3.922 125.161 121.223 0.027 0.000 2.329 215 L HA 0.793 5.132 4.340 -0.001 0.000 0.279 215 L C -1.170 175.752 176.870 0.085 0.000 1.014 215 L CA -0.528 54.341 54.840 0.049 0.000 0.814 215 L CB 2.174 44.239 42.059 0.010 0.000 1.257 215 L HN 0.379 nan 8.230 nan 0.000 0.424 216 V N 2.704 122.695 119.914 0.128 0.000 3.007 216 V HA 0.821 4.940 4.120 -0.001 0.000 0.311 216 V C -0.217 175.986 176.094 0.183 0.000 1.120 216 V CA -0.328 62.112 62.300 0.233 0.000 0.980 216 V CB 2.259 34.234 31.823 0.253 0.000 1.033 216 V HN 0.858 nan 8.190 nan 0.000 0.429 217 G N 3.037 111.988 108.800 0.251 0.000 2.824 217 G HA2 0.516 4.475 3.960 -0.001 0.000 0.288 217 G HA3 0.516 4.475 3.960 -0.001 0.000 0.288 217 G C -0.487 174.500 174.900 0.145 0.000 1.554 217 G CA -0.279 44.916 45.100 0.159 0.000 1.107 217 G HN 0.582 nan 8.290 nan 0.000 0.566 218 M N 1.012 120.617 119.600 0.009 0.000 2.292 218 M HA 0.208 4.687 4.480 -0.001 0.000 0.286 218 M C 1.458 177.751 176.300 -0.011 0.000 1.002 218 M CA -0.181 55.068 55.300 -0.084 0.000 1.029 218 M CB 1.116 33.527 32.600 -0.315 0.000 1.537 218 M HN 0.467 nan 8.290 nan 0.000 0.543 219 S N 1.918 117.648 115.700 0.050 0.000 2.737 219 S HA -0.009 4.461 4.470 -0.001 0.000 0.315 219 S C 0.926 175.632 174.600 0.177 0.000 1.236 219 S CA 0.717 59.000 58.200 0.138 0.000 1.093 219 S CB -0.102 63.212 63.200 0.189 0.000 0.832 219 S HN 0.573 nan 8.310 nan 0.000 0.507 220 R N 1.195 121.745 120.500 0.083 0.000 3.932 220 R HA -0.184 4.156 4.340 -0.001 0.000 0.318 220 R C 0.056 176.358 176.300 0.002 0.000 1.219 220 R CA 1.314 57.421 56.100 0.011 0.000 0.889 220 R CB -1.638 28.608 30.300 -0.090 0.000 1.309 220 R HN 0.635 nan 8.270 nan 0.000 0.537 221 K N -0.309 120.099 120.400 0.012 0.000 2.118 221 K HA 0.154 4.473 4.320 -0.001 0.000 0.240 221 K C 1.295 177.885 176.600 -0.016 0.000 1.035 221 K CA 0.103 56.383 56.287 -0.012 0.000 0.899 221 K CB 0.619 33.103 32.500 -0.025 0.000 1.085 221 K HN -0.079 nan 8.250 nan 0.000 0.498 222 S N 1.108 116.792 115.700 -0.026 0.000 2.374 222 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 222 S C 1.881 176.494 174.600 0.021 0.000 1.037 222 S CA 1.945 60.140 58.200 -0.008 0.000 1.024 222 S CB -0.255 62.932 63.200 -0.022 0.000 0.861 222 S HN 0.639 nan 8.310 nan 0.000 0.456 223 M N -0.491 119.114 119.600 0.010 0.000 2.260 223 M HA -0.090 4.389 4.480 -0.001 0.000 0.261 223 M C 1.667 178.054 176.300 0.145 0.000 1.066 223 M CA 1.717 57.039 55.300 0.037 0.000 1.082 223 M CB -0.718 31.775 32.600 -0.178 0.000 1.388 223 M HN 0.285 nan 8.290 nan 0.000 0.419 224 I N 0.730 121.346 120.570 0.076 0.000 2.512 224 I HA 0.095 4.264 4.170 -0.001 0.000 0.247 224 I C 2.844 178.998 176.117 0.062 0.000 1.094 224 I CA 0.867 62.222 61.300 0.092 0.000 1.427 224 I CB -0.821 37.205 38.000 0.044 0.000 1.149 224 I HN 0.382 nan 8.210 nan 0.000 0.438 225 G N 0.210 109.031 108.800 0.034 0.000 2.440 225 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 225 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 225 G C 1.589 176.504 174.900 0.024 0.000 1.154 225 G CA 0.663 45.774 45.100 0.018 0.000 0.767 225 G HN 0.362 nan 8.290 nan 0.000 0.552 226 Q N -0.921 118.902 119.800 0.038 0.000 2.079 226 Q HA 0.028 4.367 4.340 -0.001 0.000 0.200 226 Q C 2.517 178.539 176.000 0.036 0.000 0.974 226 Q CA 0.850 56.676 55.803 0.038 0.000 0.840 226 Q CB -0.216 28.552 28.738 0.051 0.000 0.898 226 Q HN 0.403 nan 8.270 nan 0.000 0.430 227 L N 0.301 121.559 121.223 0.058 0.000 2.017 227 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 227 L C 1.773 178.642 176.870 -0.001 0.000 1.073 227 L CA 1.775 56.629 54.840 0.023 0.000 0.745 227 L CB -0.172 41.907 42.059 0.033 0.000 0.894 227 L HN 0.186 nan 8.230 nan 0.000 0.432 228 L N -1.195 120.034 121.223 0.010 0.000 2.477 228 L HA 0.084 4.424 4.340 -0.001 0.000 0.220 228 L C 0.772 177.641 176.870 -0.001 0.000 1.106 228 L CA 0.349 55.188 54.840 -0.001 0.000 0.851 228 L CB -0.286 41.775 42.059 0.003 0.000 0.994 228 L HN 0.455 nan 8.230 nan 0.000 0.462 229 N N 1.327 120.030 118.700 0.004 0.000 2.726 229 N HA -0.146 4.593 4.740 -0.001 0.000 0.253 229 N C -0.788 174.721 175.510 -0.001 0.000 1.059 229 N CA 0.439 53.490 53.050 0.001 0.000 0.701 229 N CB -0.455 38.031 38.487 -0.002 0.000 0.899 229 N HN 0.202 nan 8.380 nan 0.000 0.548 230 V N -1.771 118.143 119.914 -0.000 0.000 3.040 230 V HA 0.960 5.079 4.120 -0.001 0.000 0.312 230 V C 1.084 177.174 176.094 -0.007 0.000 1.115 230 V CA -0.173 62.124 62.300 -0.004 0.000 0.998 230 V CB 1.700 33.520 31.823 -0.004 0.000 1.042 230 V HN 0.176 nan 8.190 nan 0.000 0.433 231 G N 0.592 109.386 108.800 -0.010 0.000 2.599 231 G HA2 0.502 4.462 3.960 -0.001 0.000 0.264 231 G HA3 0.502 4.462 3.960 -0.001 0.000 0.264 231 G C -1.739 173.148 174.900 -0.022 0.000 1.200 231 G CA -1.005 44.086 45.100 -0.015 0.000 0.896 231 G HN 0.665 nan 8.290 nan 0.000 0.536 232 P HA -0.122 nan 4.420 nan 0.000 0.218 232 P C 1.994 179.260 177.300 -0.056 0.000 1.148 232 P CA 1.958 65.029 63.100 -0.049 0.000 0.822 232 P CB 0.206 31.871 31.700 -0.059 0.000 0.784 233 S N -1.526 114.147 115.700 -0.044 0.000 2.593 233 S HA 0.052 4.522 4.470 -0.001 0.000 0.217 233 S C 0.941 175.525 174.600 -0.026 0.000 0.966 233 S CA 0.091 58.267 58.200 -0.040 0.000 0.914 233 S CB -0.772 62.407 63.200 -0.034 0.000 0.776 233 S HN 0.216 nan 8.310 nan 0.000 0.523 234 E N 0.503 120.691 120.200 -0.021 0.000 2.685 234 E HA 0.275 4.624 4.350 -0.001 0.000 0.208 234 E C 0.502 177.097 176.600 -0.010 0.000 0.996 234 E CA -0.252 56.140 56.400 -0.013 0.000 1.054 234 E CB 0.356 30.049 29.700 -0.011 0.000 1.075 234 E HN 0.387 nan 8.360 nan 0.000 0.460 235 R N 0.491 120.984 120.500 -0.012 0.000 2.507 235 R HA 0.144 4.483 4.340 -0.001 0.000 0.298 235 R C 1.475 177.777 176.300 0.003 0.000 0.999 235 R CA -0.148 55.949 56.100 -0.004 0.000 1.082 235 R CB 0.222 30.517 30.300 -0.007 0.000 1.246 235 R HN 0.098 nan 8.270 nan 0.000 0.553 236 L N 0.394 121.619 121.223 0.003 0.000 1.994 236 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 236 L C 1.732 178.608 176.870 0.010 0.000 1.071 236 L CA 1.992 56.838 54.840 0.011 0.000 0.745 236 L CB -0.417 41.648 42.059 0.010 0.000 0.892 236 L HN 0.026 nan 8.230 nan 0.000 0.431 237 S N -0.154 115.549 115.700 0.005 0.000 2.370 237 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 237 S C 1.884 176.487 174.600 0.006 0.000 1.033 237 S CA 1.164 59.366 58.200 0.003 0.000 1.011 237 S CB -1.085 62.115 63.200 -0.000 0.000 0.852 237 S HN 0.715 nan 8.310 nan 0.000 0.457 238 G N 0.879 109.685 108.800 0.010 0.000 2.394 238 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.215 238 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.215 238 G C 1.583 176.492 174.900 0.015 0.000 1.165 238 G CA 0.931 46.043 45.100 0.020 0.000 0.784 238 G HN 0.503 nan 8.290 nan 0.000 0.535 239 S N 0.410 116.117 115.700 0.012 0.000 2.359 239 S HA -0.051 4.419 4.470 -0.001 0.000 0.224 239 S C 2.340 176.941 174.600 0.002 0.000 1.035 239 S CA 0.969 59.174 58.200 0.009 0.000 1.018 239 S CB -0.294 62.923 63.200 0.028 0.000 0.876 239 S HN 0.314 nan 8.310 nan 0.000 0.448 240 L N 0.955 122.181 121.223 0.006 0.000 2.046 240 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 240 L C 2.769 179.635 176.870 -0.006 0.000 1.077 240 L CA 1.222 56.062 54.840 0.001 0.000 0.747 240 L CB -0.697 41.363 42.059 0.002 0.000 0.896 240 L HN 0.325 nan 8.230 nan 0.000 0.432 241 A N -0.782 122.036 122.820 -0.003 0.000 1.902 241 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 241 A C 2.413 179.993 177.584 -0.007 0.000 1.181 241 A CA 1.907 53.942 52.037 -0.003 0.000 0.623 241 A CB -1.147 17.857 19.000 0.006 0.000 0.818 241 A HN 0.543 nan 8.150 nan 0.000 0.443 242 C N -1.079 118.212 119.300 -0.016 0.000 2.432 242 C HA 0.059 4.519 4.460 -0.001 0.000 0.277 242 C C 3.329 178.281 174.990 -0.063 0.000 1.249 242 C CA 0.736 59.717 59.018 -0.061 0.000 1.725 242 C CB -1.384 26.276 27.740 -0.133 0.000 2.028 242 C HN 0.711 nan 8.230 nan 0.000 0.477 243 A N 0.351 123.146 122.820 -0.041 0.000 1.908 243 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 243 A C 2.291 179.867 177.584 -0.013 0.000 1.181 243 A CA 2.281 54.304 52.037 -0.024 0.000 0.627 243 A CB -0.788 18.206 19.000 -0.010 0.000 0.818 243 A HN 0.376 nan 8.150 nan 0.000 0.445 244 V N 0.117 120.022 119.914 -0.015 0.000 2.295 244 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 244 V C 2.429 178.512 176.094 -0.017 0.000 1.049 244 V CA 2.091 64.380 62.300 -0.019 0.000 1.024 244 V CB -0.695 31.110 31.823 -0.030 0.000 0.648 244 V HN 0.581 nan 8.190 nan 0.000 0.447 245 I N 0.379 120.942 120.570 -0.013 0.000 2.208 245 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 245 I C 2.626 178.765 176.117 0.036 0.000 1.097 245 I CA 1.578 62.881 61.300 0.005 0.000 1.363 245 I CB -0.561 37.450 38.000 0.018 0.000 1.051 245 I HN 0.296 nan 8.210 nan 0.000 0.413 246 A N 0.620 123.456 122.820 0.028 0.000 1.855 246 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 246 A C 2.556 180.182 177.584 0.070 0.000 1.191 246 A CA 1.758 53.833 52.037 0.063 0.000 0.613 246 A CB -0.950 18.076 19.000 0.044 0.000 0.829 246 A HN 0.409 nan 8.150 nan 0.000 0.442 247 A N -0.725 122.119 122.820 0.041 0.000 1.908 247 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 247 A C 2.171 179.789 177.584 0.056 0.000 1.181 247 A CA 1.962 54.020 52.037 0.035 0.000 0.627 247 A CB -0.548 18.464 19.000 0.020 0.000 0.818 247 A HN 0.444 nan 8.150 nan 0.000 0.445 248 M N -0.507 119.125 119.600 0.053 0.000 2.267 248 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 248 M C 1.633 178.049 176.300 0.192 0.000 1.063 248 M CA 1.312 56.669 55.300 0.094 0.000 1.090 248 M CB -0.970 31.603 32.600 -0.044 0.000 1.392 248 M HN 0.542 nan 8.290 nan 0.000 0.422 249 Q N -0.734 119.161 119.800 0.158 0.000 2.320 249 Q HA 0.222 4.561 4.340 -0.001 0.000 0.201 249 Q C 0.894 177.034 176.000 0.234 0.000 0.910 249 Q CA 0.316 56.242 55.803 0.205 0.000 0.946 249 Q CB 0.395 29.261 28.738 0.212 0.000 1.062 249 Q HN 0.705 nan 8.270 nan 0.000 0.503 250 G N 0.799 109.673 108.800 0.124 0.000 2.132 250 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.228 250 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.228 250 G C 0.216 175.059 174.900 -0.094 0.000 1.000 250 G CA -0.072 45.032 45.100 0.007 0.000 0.693 250 G HN 0.509 nan 8.290 nan 0.000 0.515 251 A N -0.679 122.133 122.820 -0.014 0.000 2.483 251 A HA 0.588 4.907 4.320 -0.001 0.000 0.238 251 A C 0.938 178.438 177.584 -0.140 0.000 1.070 251 A CA 1.249 53.262 52.037 -0.041 0.000 0.770 251 A CB 0.175 19.213 19.000 0.063 0.000 1.008 251 A HN 0.679 nan 8.150 nan 0.000 0.497 252 H N 0.943 120.065 119.070 0.087 0.000 2.553 252 H HA 0.373 4.929 4.556 -0.000 0.000 0.276 252 H C -0.237 175.115 175.328 0.040 0.000 0.979 252 H CA 0.608 56.685 56.048 0.048 0.000 1.268 252 H CB 0.225 29.997 29.762 0.017 0.000 1.450 252 H HN 0.505 nan 8.280 nan 0.000 0.527 253 I N 1.935 122.593 120.570 0.147 0.000 2.533 253 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 253 I C -1.134 175.027 176.117 0.073 0.000 1.056 253 I CA -0.833 60.522 61.300 0.092 0.000 1.057 253 I CB 2.920 40.945 38.000 0.042 0.000 1.240 253 I HN -0.013 nan 8.210 nan 0.000 0.423 254 I N 5.385 125.990 120.570 0.059 0.000 2.382 254 I HA 0.406 4.576 4.170 -0.001 0.000 0.286 254 I C -0.024 176.110 176.117 0.027 0.000 1.002 254 I CA -0.530 60.797 61.300 0.044 0.000 1.135 254 I CB 1.404 39.423 38.000 0.031 0.000 1.288 254 I HN 0.631 nan 8.210 nan 0.000 0.448 255 R N 6.063 126.578 120.500 0.024 0.000 2.234 255 R HA 0.641 4.981 4.340 -0.001 0.000 0.324 255 R C -0.750 175.524 176.300 -0.043 0.000 1.054 255 R CA -0.256 55.839 56.100 -0.008 0.000 0.912 255 R CB 0.959 31.261 30.300 0.004 0.000 1.030 255 R HN 0.622 nan 8.270 nan 0.000 0.455 256 V N 1.062 120.927 119.914 -0.082 0.000 3.206 256 V HA 0.403 4.523 4.120 -0.001 0.000 0.305 256 V C -0.478 175.513 176.094 -0.172 0.000 1.257 256 V CA -0.677 61.569 62.300 -0.090 0.000 1.057 256 V CB 2.073 33.896 31.823 -0.001 0.000 1.075 256 V HN 0.918 nan 8.190 nan 0.000 0.443 257 H N -0.897 118.199 119.070 0.043 0.000 2.557 257 H HA 0.357 4.913 4.556 -0.001 0.000 0.281 257 H C -0.049 175.315 175.328 0.059 0.000 0.990 257 H CA 0.897 56.981 56.048 0.060 0.000 1.278 257 H CB 0.466 30.260 29.762 0.053 0.000 1.451 257 H HN 0.709 nan 8.280 nan 0.000 0.516 258 D N 1.697 122.194 120.400 0.161 0.000 2.500 258 D HA 0.057 4.697 4.640 -0.001 0.000 0.219 258 D C 0.831 177.168 176.300 0.062 0.000 1.137 258 D CA 0.039 54.100 54.000 0.101 0.000 0.946 258 D CB 1.951 42.799 40.800 0.080 0.000 1.022 258 D HN 0.090 nan 8.370 nan 0.000 0.518 259 V N 2.304 122.252 119.914 0.056 0.000 2.261 259 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 259 V C 2.607 178.713 176.094 0.021 0.000 1.047 259 V CA 1.544 63.860 62.300 0.027 0.000 1.015 259 V CB -0.344 31.485 31.823 0.011 0.000 0.642 259 V HN 0.440 nan 8.190 nan 0.000 0.446 260 K N 0.154 120.569 120.400 0.025 0.000 2.015 260 K HA -0.302 4.017 4.320 -0.001 0.000 0.216 260 K C 2.148 178.756 176.600 0.013 0.000 1.052 260 K CA 2.394 58.691 56.287 0.017 0.000 0.937 260 K CB -0.178 32.334 32.500 0.020 0.000 0.719 260 K HN 0.487 nan 8.250 nan 0.000 0.446 261 E N -0.363 119.848 120.200 0.018 0.000 2.085 261 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 261 E C 1.966 178.572 176.600 0.010 0.000 0.994 261 E CA 2.033 58.442 56.400 0.014 0.000 0.801 261 E CB -0.222 29.489 29.700 0.018 0.000 0.743 261 E HN 0.367 nan 8.360 nan 0.000 0.453 262 T N 0.099 114.662 114.554 0.014 0.000 2.777 262 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 262 T C 2.016 176.719 174.700 0.005 0.000 1.040 262 T CA 1.081 63.187 62.100 0.010 0.000 1.141 262 T CB -0.289 68.588 68.868 0.014 0.000 0.868 262 T HN -0.032 nan 8.240 nan 0.000 0.444 263 V N 1.707 121.623 119.914 0.004 0.000 2.332 263 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 263 V C 2.527 178.618 176.094 -0.006 0.000 1.055 263 V CA 1.714 64.013 62.300 -0.002 0.000 1.038 263 V CB -0.607 31.213 31.823 -0.004 0.000 0.651 263 V HN 0.559 nan 8.190 nan 0.000 0.450 264 E N 0.314 120.511 120.200 -0.004 0.000 2.058 264 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 264 E C 2.360 178.955 176.600 -0.008 0.000 0.997 264 E CA 1.398 57.795 56.400 -0.006 0.000 0.801 264 E CB -0.394 29.303 29.700 -0.003 0.000 0.746 264 E HN 0.597 nan 8.360 nan 0.000 0.450 265 A N 1.356 124.172 122.820 -0.005 0.000 1.908 265 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 265 A C 2.162 179.741 177.584 -0.008 0.000 1.181 265 A CA 1.477 53.510 52.037 -0.008 0.000 0.627 265 A CB -0.355 18.642 19.000 -0.006 0.000 0.818 265 A HN 0.135 nan 8.150 nan 0.000 0.445 266 M N -0.947 118.650 119.600 -0.005 0.000 2.229 266 M HA -0.051 4.429 4.480 -0.001 0.000 0.264 266 M C 2.116 178.412 176.300 -0.007 0.000 1.063 266 M CA 1.221 56.519 55.300 -0.003 0.000 1.114 266 M CB -1.137 31.462 32.600 -0.000 0.000 1.387 266 M HN 0.413 nan 8.290 nan 0.000 0.420 267 R N -0.377 120.115 120.500 -0.013 0.000 2.120 267 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 267 R C 2.230 178.521 176.300 -0.015 0.000 1.123 267 R CA 0.991 57.079 56.100 -0.020 0.000 0.975 267 R CB -0.230 30.055 30.300 -0.024 0.000 0.866 267 R HN 0.201 nan 8.270 nan 0.000 0.446 268 V N 0.017 119.924 119.914 -0.012 0.000 2.379 268 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 268 V C 2.253 178.343 176.094 -0.006 0.000 1.044 268 V CA 1.381 63.674 62.300 -0.011 0.000 1.036 268 V CB -0.189 31.625 31.823 -0.014 0.000 0.664 268 V HN 0.106 nan 8.190 nan 0.000 0.453 269 V N 0.254 120.164 119.914 -0.005 0.000 2.332 269 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 269 V C 2.438 178.546 176.094 0.024 0.000 1.055 269 V CA 2.120 64.423 62.300 0.005 0.000 1.038 269 V CB -0.757 31.069 31.823 0.005 0.000 0.651 269 V HN 0.641 nan 8.190 nan 0.000 0.450 270 E N 0.548 120.756 120.200 0.014 0.000 2.077 270 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 270 E C 2.356 178.963 176.600 0.013 0.000 0.989 270 E CA 1.315 57.724 56.400 0.015 0.000 0.800 270 E CB -0.361 29.335 29.700 -0.007 0.000 0.746 270 E HN 0.613 nan 8.360 nan 0.000 0.452 271 A N 1.190 124.013 122.820 0.005 0.000 1.902 271 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 271 A C 2.398 179.996 177.584 0.023 0.000 1.181 271 A CA 1.961 54.002 52.037 0.006 0.000 0.623 271 A CB -0.850 18.149 19.000 -0.001 0.000 0.818 271 A HN 0.180 nan 8.150 nan 0.000 0.443 272 T N 0.438 115.013 114.554 0.036 0.000 2.701 272 T HA -0.060 4.289 4.350 -0.001 0.000 0.263 272 T C 1.824 176.589 174.700 0.109 0.000 1.040 272 T CA 1.448 63.590 62.100 0.070 0.000 1.147 272 T CB -0.410 68.495 68.868 0.063 0.000 0.865 272 T HN 0.346 nan 8.240 nan 0.000 0.426 273 L N 1.741 123.033 121.223 0.115 0.000 2.131 273 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 273 L C 2.825 179.722 176.870 0.046 0.000 1.092 273 L CA 1.335 56.240 54.840 0.107 0.000 0.759 273 L CB -0.668 41.445 42.059 0.092 0.000 0.903 273 L HN 0.388 nan 8.230 nan 0.000 0.435 274 S N -0.414 115.307 115.700 0.035 0.000 2.481 274 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 274 S C 1.804 176.411 174.600 0.011 0.000 0.996 274 S CA 0.609 58.818 58.200 0.015 0.000 0.942 274 S CB -0.056 63.148 63.200 0.007 0.000 0.768 274 S HN 0.321 nan 8.310 nan 0.000 0.520 275 A N 0.357 123.190 122.820 0.022 0.000 2.308 275 A HA 0.414 4.733 4.320 -0.001 0.000 0.217 275 A C 0.915 178.506 177.584 0.012 0.000 1.216 275 A CA -0.140 51.908 52.037 0.018 0.000 0.864 275 A CB -0.153 18.862 19.000 0.025 0.000 0.902 275 A HN 0.404 nan 8.150 nan 0.000 0.499 276 K N 1.019 121.423 120.400 0.006 0.000 2.284 276 K HA 0.317 4.637 4.320 -0.001 0.000 0.287 276 K C 0.520 177.081 176.600 -0.066 0.000 1.081 276 K CA -0.006 56.255 56.287 -0.042 0.000 0.910 276 K CB 0.471 32.924 32.500 -0.080 0.000 1.088 276 K HN 0.225 nan 8.250 nan 0.000 0.478 277 E N 2.682 122.843 120.200 -0.065 0.000 2.200 277 E HA -0.320 4.030 4.350 -0.001 0.000 0.211 277 E C 0.297 176.857 176.600 -0.067 0.000 1.048 277 E CA 2.514 58.880 56.400 -0.057 0.000 0.851 277 E CB -0.152 29.517 29.700 -0.052 0.000 0.747 277 E HN 0.879 nan 8.360 nan 0.000 0.462 278 N N -1.509 117.131 118.700 -0.101 0.000 2.282 278 N HA 0.115 4.855 4.740 -0.001 0.000 0.240 278 N C -0.477 174.972 175.510 -0.101 0.000 1.182 278 N CA -0.249 52.745 53.050 -0.094 0.000 0.874 278 N CB 0.646 39.073 38.487 -0.100 0.000 1.126 278 N HN -0.225 nan 8.380 nan 0.000 0.516 279 K N 0.708 121.052 120.400 -0.093 0.000 3.035 279 K HA -0.222 4.098 4.320 -0.001 0.000 0.262 279 K C -0.999 175.558 176.600 -0.071 0.000 1.024 279 K CA 0.738 56.987 56.287 -0.062 0.000 0.748 279 K CB -1.366 31.110 32.500 -0.039 0.000 1.247 279 K HN 0.726 nan 8.250 nan 0.000 0.482 280 R N -0.474 119.945 120.500 -0.135 0.000 3.466 280 R HA 0.147 4.487 4.340 -0.001 0.000 0.262 280 R C -1.577 174.593 176.300 -0.218 0.000 0.997 280 R CA -0.690 55.369 56.100 -0.068 0.000 0.978 280 R CB 0.527 30.782 30.300 -0.074 0.000 1.256 280 R HN -0.000 nan 8.270 nan 0.000 0.536 281 Y N 1.782 122.091 120.300 0.015 0.000 2.361 281 Y HA 0.468 5.016 4.550 -0.003 0.000 0.332 281 Y C 0.394 176.316 175.900 0.036 0.000 1.101 281 Y CA -0.046 58.067 58.100 0.022 0.000 1.137 281 Y CB 1.803 40.276 38.460 0.023 0.000 1.207 281 Y HN 0.476 nan 8.280 nan 0.000 0.463 282 E N 0.000 120.274 120.200 0.123 0.000 2.725 282 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 282 E CA 0.000 56.454 56.400 0.090 0.000 0.976 282 E CB 0.000 29.728 29.700 0.046 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440