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 2br1_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.514 177.584 -0.116 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 V N 2.454 122.297 119.914 -0.119 0.000 2.446 3 V HA 0.138 4.170 4.120 -0.146 0.000 0.276 3 V C -0.878 175.069 176.094 -0.244 0.000 1.030 3 V CA -0.182 62.025 62.300 -0.155 0.000 1.033 3 V CB 0.598 32.354 31.823 -0.112 0.000 0.993 3 V HN 0.301 nan 8.190 nan 0.000 0.477 4 P HA -0.160 nan 4.420 nan 0.000 0.218 4 P C 0.648 177.487 177.300 -0.769 0.000 1.150 4 P CA 1.889 64.552 63.100 -0.728 0.000 0.841 4 P CB 0.010 30.965 31.700 -1.241 0.000 0.784 5 F N -4.173 115.727 119.950 -0.084 0.000 2.772 5 F HA 0.138 4.574 4.527 -0.152 0.000 0.316 5 F C 1.446 177.154 175.800 -0.152 0.000 1.114 5 F CA -0.282 57.656 58.000 -0.104 0.000 1.191 5 F CB -0.114 38.823 39.000 -0.105 0.000 1.065 5 F HN -0.377 nan 8.300 nan 0.000 0.534 6 V N -0.179 119.708 119.914 -0.045 0.000 3.078 6 V HA -0.131 3.901 4.120 -0.146 0.000 0.265 6 V C 1.849 177.839 176.094 -0.173 0.000 1.122 6 V CA 1.335 63.552 62.300 -0.137 0.000 1.141 6 V CB -0.432 31.317 31.823 -0.124 0.000 0.735 6 V HN 0.325 nan 8.190 nan 0.000 0.498 7 E N 0.040 120.195 120.200 -0.074 0.000 2.489 7 E HA 0.032 4.294 4.350 -0.146 0.000 0.193 7 E C -0.162 176.460 176.600 0.037 0.000 1.057 7 E CA 0.107 56.516 56.400 0.015 0.000 0.866 7 E CB 0.136 29.851 29.700 0.024 0.000 0.916 7 E HN 0.585 nan 8.360 nan 0.000 0.500 8 D N -0.052 120.273 120.400 -0.125 0.000 2.198 8 D HA 0.192 4.744 4.640 -0.146 0.000 0.245 8 D C -0.713 175.373 176.300 -0.357 0.000 1.079 8 D CA -0.121 53.820 54.000 -0.099 0.000 0.854 8 D CB 0.512 41.274 40.800 -0.063 0.000 1.148 8 D HN -0.091 nan 8.370 nan 0.000 0.456 9 W N 1.356 122.608 121.300 -0.080 0.000 2.785 9 W HA 0.284 4.855 4.660 -0.150 0.000 0.333 9 W C -0.218 176.266 176.519 -0.058 0.000 1.062 9 W CA -0.784 56.515 57.345 -0.077 0.000 1.233 9 W CB 1.296 30.698 29.460 -0.096 0.000 1.413 9 W HN 0.050 nan 8.180 nan 0.000 0.489 10 D N 2.586 123.065 120.400 0.131 0.000 2.210 10 D HA 0.311 4.863 4.640 -0.146 0.000 0.249 10 D C -0.414 175.949 176.300 0.105 0.000 1.062 10 D CA -0.382 53.665 54.000 0.078 0.000 0.891 10 D CB 1.714 42.525 40.800 0.019 0.000 1.186 10 D HN 0.052 nan 8.370 nan 0.000 0.432 11 L N 2.842 124.111 121.223 0.077 0.000 2.259 11 L HA 0.166 4.418 4.340 -0.146 0.000 0.288 11 L C 1.178 178.073 176.870 0.042 0.000 1.051 11 L CA -0.251 54.630 54.840 0.068 0.000 0.824 11 L CB 1.270 43.372 42.059 0.072 0.000 1.206 11 L HN 0.246 nan 8.230 nan 0.000 0.429 12 V N 3.272 123.203 119.914 0.029 0.000 3.125 12 V HA 0.048 4.081 4.120 -0.146 0.000 0.249 12 V C 0.643 176.744 176.094 0.012 0.000 1.113 12 V CA 0.800 63.108 62.300 0.014 0.000 1.106 12 V CB 0.342 32.165 31.823 0.001 0.000 0.768 12 V HN 0.962 nan 8.190 nan 0.000 0.468 13 Q N -2.205 117.601 119.800 0.011 0.000 2.702 13 Q HA 0.289 4.541 4.340 -0.146 0.000 0.289 13 Q C -1.317 174.698 176.000 0.024 0.000 0.923 13 Q CA -0.687 55.128 55.803 0.019 0.000 0.787 13 Q CB 1.218 29.969 28.738 0.021 0.000 1.476 13 Q HN 0.029 nan 8.270 nan 0.000 0.402 14 T N 2.177 116.751 114.554 0.033 0.000 2.761 14 T HA 0.189 4.451 4.350 -0.146 0.000 0.296 14 T C 0.749 175.477 174.700 0.046 0.000 0.934 14 T CA -0.415 61.708 62.100 0.039 0.000 1.091 14 T CB 0.474 69.364 68.868 0.038 0.000 0.896 14 T HN 0.386 nan 8.240 nan 0.000 0.515 15 L N 2.662 123.918 121.223 0.055 0.000 2.095 15 L HA 0.338 4.590 4.340 -0.146 0.000 0.204 15 L C 1.478 178.388 176.870 0.066 0.000 1.080 15 L CA 1.294 56.181 54.840 0.078 0.000 0.759 15 L CB -1.318 40.806 42.059 0.109 0.000 0.914 15 L HN 0.911 nan 8.230 nan 0.000 0.439 16 G N -1.619 107.214 108.800 0.055 0.000 2.349 16 G HA2 0.345 4.218 3.960 -0.146 0.000 0.294 16 G HA3 0.345 4.218 3.960 -0.146 0.000 0.294 16 G C -1.543 173.384 174.900 0.046 0.000 1.380 16 G CA -0.637 44.489 45.100 0.044 0.000 0.811 16 G HN -0.107 nan 8.290 nan 0.000 0.519 17 E N -0.876 119.348 120.200 0.040 0.000 2.166 17 E HA 0.612 4.874 4.350 -0.146 0.000 0.275 17 E C 0.527 177.168 176.600 0.068 0.000 0.941 17 E CA 0.175 56.603 56.400 0.047 0.000 0.784 17 E CB 1.760 31.475 29.700 0.025 0.000 1.115 17 E HN 0.780 nan 8.360 nan 0.000 0.399 18 G N 0.857 109.739 108.800 0.136 0.000 2.820 18 G HA2 0.512 4.385 3.960 -0.146 0.000 0.291 18 G HA3 0.512 4.385 3.960 -0.146 0.000 0.291 18 G C 0.474 175.384 174.900 0.016 0.000 1.323 18 G CA -0.103 45.129 45.100 0.219 0.000 1.055 18 G HN 0.589 nan 8.290 nan 0.000 0.520 19 A N -0.947 121.641 122.820 -0.388 0.000 1.841 19 A HA 0.057 4.290 4.320 -0.146 0.000 0.214 19 A C 2.104 179.486 177.584 -0.337 0.000 1.195 19 A CA 2.102 53.857 52.037 -0.470 0.000 0.611 19 A CB -1.195 17.403 19.000 -0.670 0.000 0.835 19 A HN 0.795 nan 8.150 nan 0.000 0.443 20 Y N -0.427 119.848 120.300 -0.041 0.000 2.062 20 Y HA 0.010 4.476 4.550 -0.140 0.000 0.273 20 Y C 1.841 177.710 175.900 -0.053 0.000 1.206 20 Y CA 0.798 58.869 58.100 -0.049 0.000 1.125 20 Y CB -1.326 37.101 38.460 -0.055 0.000 0.951 20 Y HN 0.511 nan 8.280 nan 0.000 0.501 21 G N -0.884 108.045 108.800 0.215 0.000 2.667 21 G HA2 0.366 4.239 3.960 -0.146 0.000 0.081 21 G HA3 0.366 4.239 3.960 -0.146 0.000 0.081 21 G C -1.097 173.859 174.900 0.094 0.000 1.105 21 G CA -0.128 45.029 45.100 0.094 0.000 1.326 21 G HN 0.426 nan 8.290 nan 0.000 0.603 22 E N -1.295 118.940 120.200 0.058 0.000 2.458 22 E HA 0.679 4.942 4.350 -0.146 0.000 0.278 22 E C -1.817 174.801 176.600 0.030 0.000 1.004 22 E CA -0.917 55.514 56.400 0.052 0.000 0.823 22 E CB 2.314 32.039 29.700 0.042 0.000 1.396 22 E HN 0.541 nan 8.360 nan 0.000 0.463 23 V N 1.033 120.969 119.914 0.037 0.000 2.531 23 V HA 0.342 4.374 4.120 -0.146 0.000 0.301 23 V C -0.627 175.495 176.094 0.046 0.000 1.034 23 V CA -0.745 61.575 62.300 0.033 0.000 0.865 23 V CB 1.442 33.286 31.823 0.036 0.000 0.995 23 V HN 0.577 nan 8.190 nan 0.000 0.424 24 Q N 3.185 123.015 119.800 0.049 0.000 2.342 24 Q HA 0.532 4.785 4.340 -0.146 0.000 0.267 24 Q C -0.971 175.039 176.000 0.016 0.000 1.038 24 Q CA -0.835 54.993 55.803 0.043 0.000 0.832 24 Q CB 3.178 31.953 28.738 0.062 0.000 1.323 24 Q HN 0.582 nan 8.270 nan 0.000 0.448 25 L N 2.177 123.381 121.223 -0.031 0.000 2.369 25 L HA 0.411 4.664 4.340 -0.146 0.000 0.279 25 L C -0.745 176.097 176.870 -0.046 0.000 1.108 25 L CA 0.105 54.864 54.840 -0.134 0.000 0.852 25 L CB 0.372 42.293 42.059 -0.231 0.000 1.169 25 L HN 0.731 nan 8.230 nan 0.000 0.452 26 A N 5.442 128.259 122.820 -0.005 0.000 2.337 26 A HA 0.730 4.962 4.320 -0.146 0.000 0.329 26 A C -0.985 176.757 177.584 0.264 0.000 1.146 26 A CA -0.485 51.631 52.037 0.132 0.000 0.800 26 A CB 1.796 20.865 19.000 0.116 0.000 1.220 26 A HN 0.486 nan 8.150 nan 0.000 0.472 27 V N 3.065 123.161 119.914 0.302 0.000 2.577 27 V HA 0.261 4.294 4.120 -0.146 0.000 0.303 27 V C 0.066 176.156 176.094 -0.007 0.000 1.042 27 V CA -1.053 61.357 62.300 0.185 0.000 0.872 27 V CB 1.821 33.668 31.823 0.041 0.000 0.998 27 V HN 0.977 nan 8.190 nan 0.000 0.423 28 N N 3.669 122.102 118.700 -0.444 0.000 2.447 28 N HA 0.034 4.687 4.740 -0.146 0.000 0.263 28 N C 1.400 176.638 175.510 -0.453 0.000 1.226 28 N CA -0.003 52.475 53.050 -0.953 0.000 0.906 28 N CB 0.940 38.731 38.487 -1.159 0.000 1.060 28 N HN 0.784 nan 8.380 nan 0.000 0.468 29 R N 3.352 123.615 120.500 -0.395 0.000 2.096 29 R HA -0.092 4.161 4.340 -0.146 0.000 0.235 29 R C 0.898 177.086 176.300 -0.185 0.000 1.127 29 R CA 1.468 57.430 56.100 -0.231 0.000 0.968 29 R CB -0.006 30.171 30.300 -0.205 0.000 0.861 29 R HN 0.441 nan 8.270 nan 0.000 0.440 30 V N 0.434 120.228 119.914 -0.200 0.000 2.374 30 V HA -0.112 3.920 4.120 -0.146 0.000 0.241 30 V C 2.350 178.362 176.094 -0.138 0.000 1.034 30 V CA 1.977 64.203 62.300 -0.124 0.000 1.037 30 V CB 0.134 31.905 31.823 -0.085 0.000 0.682 30 V HN 0.668 nan 8.190 nan 0.000 0.463 31 T N -3.365 111.068 114.554 -0.201 0.000 3.051 31 T HA 0.080 4.343 4.350 -0.146 0.000 0.255 31 T C 0.890 175.515 174.700 -0.125 0.000 1.085 31 T CA 0.736 62.745 62.100 -0.152 0.000 1.109 31 T CB 0.020 68.786 68.868 -0.170 0.000 0.921 31 T HN 0.530 nan 8.240 nan 0.000 0.488 32 E N 0.512 120.616 120.200 -0.159 0.000 3.496 32 E HA -0.161 4.102 4.350 -0.146 0.000 0.300 32 E C -0.564 176.006 176.600 -0.050 0.000 0.877 32 E CA 0.506 56.846 56.400 -0.100 0.000 1.050 32 E CB -1.712 27.954 29.700 -0.055 0.000 1.532 32 E HN 0.740 nan 8.360 nan 0.000 0.447 33 E N 0.263 120.417 120.200 -0.077 0.000 2.414 33 E HA 0.305 4.568 4.350 -0.146 0.000 0.263 33 E C -0.002 176.700 176.600 0.170 0.000 1.000 33 E CA 0.472 56.894 56.400 0.036 0.000 0.914 33 E CB 0.771 30.490 29.700 0.030 0.000 0.948 33 E HN 0.295 nan 8.360 nan 0.000 0.444 34 A N 2.622 125.570 122.820 0.214 0.000 2.325 34 A HA 0.654 4.887 4.320 -0.146 0.000 0.333 34 A C -0.573 177.162 177.584 0.252 0.000 1.155 34 A CA -0.648 51.516 52.037 0.212 0.000 0.814 34 A CB 0.941 19.995 19.000 0.089 0.000 1.206 34 A HN 0.423 nan 8.150 nan 0.000 0.482 35 V N -1.689 118.319 119.914 0.156 0.000 3.087 35 V HA 0.913 4.946 4.120 -0.146 0.000 0.306 35 V C -0.057 176.076 176.094 0.065 0.000 1.187 35 V CA -0.531 61.855 62.300 0.142 0.000 0.999 35 V CB 1.142 32.932 31.823 -0.055 0.000 1.049 35 V HN 1.787 nan 8.190 nan 0.000 0.431 36 A N 2.169 125.086 122.820 0.162 0.000 2.310 36 A HA 0.839 5.072 4.320 -0.146 0.000 0.299 36 A C -0.391 177.253 177.584 0.101 0.000 1.147 36 A CA -0.610 51.496 52.037 0.116 0.000 0.818 36 A CB 1.248 20.363 19.000 0.191 0.000 1.096 36 A HN 1.557 nan 8.150 nan 0.000 0.495 37 V N 3.330 123.288 119.914 0.073 0.000 2.349 37 V HA 0.287 4.320 4.120 -0.146 0.000 0.284 37 V C 0.162 176.262 176.094 0.010 0.000 1.014 37 V CA -0.631 61.704 62.300 0.059 0.000 0.826 37 V CB 1.100 33.014 31.823 0.151 0.000 1.009 37 V HN 0.916 nan 8.190 nan 0.000 0.431 38 K N 5.300 125.661 120.400 -0.065 0.000 2.285 38 K HA 0.560 4.793 4.320 -0.146 0.000 0.286 38 K C -0.972 175.537 176.600 -0.152 0.000 1.072 38 K CA -0.449 55.777 56.287 -0.101 0.000 0.913 38 K CB 0.676 33.091 32.500 -0.143 0.000 1.067 38 K HN 0.590 nan 8.250 nan 0.000 0.479 39 I N 4.770 125.262 120.570 -0.130 0.000 2.321 39 I HA 0.151 4.233 4.170 -0.146 0.000 0.291 39 I C -0.785 175.235 176.117 -0.162 0.000 0.998 39 I CA -0.715 60.455 61.300 -0.218 0.000 1.227 39 I CB 1.876 39.790 38.000 -0.143 0.000 1.368 39 I HN 0.260 nan 8.210 nan 0.000 0.466 40 V N 5.523 125.313 119.914 -0.207 0.000 2.304 40 V HA 0.185 4.217 4.120 -0.146 0.000 0.278 40 V C -0.099 175.941 176.094 -0.090 0.000 1.018 40 V CA -0.741 61.508 62.300 -0.083 0.000 0.814 40 V CB 1.273 33.047 31.823 -0.081 0.000 1.021 40 V HN 0.642 nan 8.190 nan 0.000 0.440 41 D N 4.316 124.690 120.400 -0.043 0.000 2.349 41 D HA 0.093 4.646 4.640 -0.146 0.000 0.266 41 D C 0.761 177.049 176.300 -0.020 0.000 1.293 41 D CA 0.239 54.215 54.000 -0.039 0.000 0.926 41 D CB 1.234 42.022 40.800 -0.020 0.000 1.090 41 D HN 0.476 nan 8.370 nan 0.000 0.502 42 M N 3.099 122.682 119.600 -0.028 0.000 2.388 42 M HA -0.034 4.358 4.480 -0.146 0.000 0.265 42 M C 1.277 177.571 176.300 -0.010 0.000 1.088 42 M CA 0.628 55.919 55.300 -0.015 0.000 1.134 42 M CB 0.280 32.870 32.600 -0.017 0.000 1.384 42 M HN 0.103 nan 8.290 nan 0.000 0.447 43 K N 1.579 121.973 120.400 -0.010 0.000 2.502 43 K HA 0.141 4.374 4.320 -0.146 0.000 0.244 43 K C -0.387 176.207 176.600 -0.010 0.000 1.249 43 K CA -0.037 56.246 56.287 -0.008 0.000 1.193 43 K CB 0.109 32.606 32.500 -0.005 0.000 1.674 43 K HN 0.202 nan 8.250 nan 0.000 0.302 49 P HA -0.079 nan 4.420 nan 0.000 0.219 49 P C 1.322 178.614 177.300 -0.013 0.000 1.150 49 P CA 1.696 64.791 63.100 -0.008 0.000 0.814 49 P CB 0.087 31.783 31.700 -0.006 0.000 0.787 50 E N 0.567 120.759 120.200 -0.013 0.000 2.051 50 E HA -0.208 4.055 4.350 -0.146 0.000 0.192 50 E C 1.921 178.510 176.600 -0.018 0.000 0.991 50 E CA 0.979 57.369 56.400 -0.017 0.000 0.799 50 E CB -0.614 29.076 29.700 -0.016 0.000 0.748 50 E HN 0.147 nan 8.360 nan 0.000 0.449 51 N N 0.713 119.410 118.700 -0.006 0.000 2.013 51 N HA -0.198 4.455 4.740 -0.146 0.000 0.195 51 N C 2.232 177.736 175.510 -0.011 0.000 1.051 51 N CA 1.720 54.773 53.050 0.006 0.000 0.851 51 N CB -0.344 38.167 38.487 0.040 0.000 1.044 51 N HN 0.214 nan 8.380 nan 0.000 0.422 52 I N 1.815 122.377 120.570 -0.014 0.000 2.315 52 I HA -0.195 3.888 4.170 -0.146 0.000 0.248 52 I C 2.371 178.438 176.117 -0.084 0.000 1.117 52 I CA 1.438 62.709 61.300 -0.048 0.000 1.404 52 I CB -0.534 37.440 38.000 -0.043 0.000 1.071 52 I HN 0.183 nan 8.210 nan 0.000 0.419 53 K N 0.991 121.349 120.400 -0.070 0.000 2.097 53 K HA -0.245 3.987 4.320 -0.146 0.000 0.206 53 K C 2.254 178.788 176.600 -0.111 0.000 1.049 53 K CA 2.015 58.249 56.287 -0.088 0.000 0.933 53 K CB -0.400 32.067 32.500 -0.054 0.000 0.717 53 K HN 0.352 nan 8.250 nan 0.000 0.442 54 K N 0.455 120.803 120.400 -0.086 0.000 2.076 54 K HA -0.150 4.082 4.320 -0.146 0.000 0.204 54 K C 2.128 178.663 176.600 -0.108 0.000 1.051 54 K CA 1.382 57.618 56.287 -0.086 0.000 0.949 54 K CB -0.094 32.373 32.500 -0.054 0.000 0.726 54 K HN 0.371 nan 8.250 nan 0.000 0.443 55 E N 0.795 120.936 120.200 -0.098 0.000 2.097 55 E HA -0.222 4.040 4.350 -0.146 0.000 0.196 55 E C 1.865 178.318 176.600 -0.245 0.000 1.000 55 E CA 1.576 57.912 56.400 -0.108 0.000 0.804 55 E CB -0.095 29.558 29.700 -0.078 0.000 0.740 55 E HN 0.372 nan 8.360 nan 0.000 0.454 56 I N 0.416 120.805 120.570 -0.302 0.000 2.233 56 I HA -0.274 3.808 4.170 -0.146 0.000 0.243 56 I C 2.810 178.611 176.117 -0.527 0.000 1.093 56 I CA 0.771 61.759 61.300 -0.520 0.000 1.380 56 I CB -0.375 37.327 38.000 -0.497 0.000 1.067 56 I HN 0.417 nan 8.210 nan 0.000 0.413 57 C N 1.446 120.556 119.300 -0.317 0.000 2.398 57 C HA -0.200 4.172 4.460 -0.146 0.000 0.276 57 C C 2.751 177.603 174.990 -0.229 0.000 1.222 57 C CA 1.063 59.948 59.018 -0.222 0.000 1.746 57 C CB -0.897 26.758 27.740 -0.142 0.000 2.039 57 C HN 0.411 nan 8.230 nan 0.000 0.470 58 I N 0.916 121.347 120.570 -0.231 0.000 2.252 58 I HA -0.164 3.918 4.170 -0.146 0.000 0.245 58 I C 2.409 178.303 176.117 -0.373 0.000 1.102 58 I CA 1.501 62.664 61.300 -0.228 0.000 1.385 58 I CB -0.745 37.167 38.000 -0.146 0.000 1.064 58 I HN 0.484 nan 8.210 nan 0.000 0.414 59 N N 1.207 119.593 118.700 -0.524 0.000 2.149 59 N HA -0.189 4.463 4.740 -0.146 0.000 0.188 59 N C 1.691 176.904 175.510 -0.496 0.000 1.019 59 N CA 1.289 53.938 53.050 -0.669 0.000 0.857 59 N CB -0.075 37.778 38.487 -1.057 0.000 0.997 59 N HN 0.423 nan 8.380 nan 0.000 0.426 60 K N 0.362 120.494 120.400 -0.448 0.000 2.283 60 K HA 0.023 4.256 4.320 -0.146 0.000 0.202 60 K C 1.883 178.461 176.600 -0.037 0.000 1.048 60 K CA 0.744 56.963 56.287 -0.115 0.000 0.948 60 K CB -0.018 32.447 32.500 -0.059 0.000 0.742 60 K HN 0.215 nan 8.250 nan 0.000 0.458 61 M N 0.733 120.280 119.600 -0.089 0.000 2.476 61 M HA -0.004 4.388 4.480 -0.146 0.000 0.262 61 M C 0.236 176.553 176.300 0.029 0.000 1.079 61 M CA 0.786 56.069 55.300 -0.029 0.000 1.104 61 M CB 0.022 32.589 32.600 -0.055 0.000 1.409 61 M HN -0.005 nan 8.290 nan 0.000 0.467 62 L N 0.791 122.010 121.223 -0.007 0.000 2.289 62 L HA 0.384 4.637 4.340 -0.146 0.000 0.285 62 L C -0.310 176.606 176.870 0.076 0.000 1.049 62 L CA -0.600 54.292 54.840 0.086 0.000 0.804 62 L CB 0.763 42.760 42.059 -0.103 0.000 1.195 62 L HN 0.044 nan 8.230 nan 0.000 0.428 63 N N 2.285 121.030 118.700 0.075 0.000 2.664 63 N HA 0.308 4.961 4.740 -0.146 0.000 0.268 63 N C -1.452 173.865 175.510 -0.321 0.000 1.222 63 N CA -0.375 52.638 53.050 -0.062 0.000 0.805 63 N CB 0.706 39.208 38.487 0.025 0.000 1.399 63 N HN 0.630 nan 8.380 nan 0.000 0.547 64 H N 1.782 120.586 119.070 -0.443 0.000 3.085 64 H HA 0.152 4.619 4.556 -0.147 0.000 0.356 64 H C 0.198 175.391 175.328 -0.225 0.000 1.178 64 H CA -0.360 55.380 56.048 -0.514 0.000 1.214 64 H CB 1.751 30.902 29.762 -1.018 0.000 1.881 64 H HN 0.581 nan 8.280 nan 0.000 0.538 65 E N 2.422 122.269 120.200 -0.588 0.000 2.333 65 E HA -0.142 4.120 4.350 -0.146 0.000 0.198 65 E C -0.270 176.309 176.600 -0.035 0.000 1.007 65 E CA 1.127 57.365 56.400 -0.270 0.000 0.845 65 E CB -0.038 29.480 29.700 -0.304 0.000 0.766 65 E HN 0.476 nan 8.360 nan 0.000 0.507 66 N N 0.167 118.995 118.700 0.213 0.000 2.338 66 N HA 0.187 4.840 4.740 -0.146 0.000 0.251 66 N C -1.338 174.293 175.510 0.202 0.000 1.199 66 N CA -0.146 53.037 53.050 0.222 0.000 0.879 66 N CB 1.635 40.270 38.487 0.247 0.000 1.159 66 N HN -0.125 nan 8.380 nan 0.000 0.514 67 V N 1.083 121.108 119.914 0.185 0.000 2.577 67 V HA 0.253 4.285 4.120 -0.146 0.000 0.303 67 V C 0.136 176.317 176.094 0.145 0.000 1.042 67 V CA -0.996 61.428 62.300 0.207 0.000 0.872 67 V CB 2.219 34.170 31.823 0.214 0.000 0.998 67 V HN -0.144 nan 8.190 nan 0.000 0.423 68 V N 4.747 124.769 119.914 0.180 0.000 2.506 68 V HA -0.043 3.990 4.120 -0.146 0.000 0.296 68 V C 0.742 176.868 176.094 0.054 0.000 1.004 68 V CA 0.350 62.719 62.300 0.115 0.000 1.150 68 V CB 0.107 32.018 31.823 0.146 0.000 0.911 68 V HN 0.855 nan 8.190 nan 0.000 0.476 69 K N 4.644 125.008 120.400 -0.061 0.000 2.401 69 K HA 0.158 4.391 4.320 -0.146 0.000 0.278 69 K C -0.539 175.876 176.600 -0.308 0.000 1.018 69 K CA -0.262 55.913 56.287 -0.185 0.000 0.981 69 K CB 0.331 32.675 32.500 -0.260 0.000 0.933 69 K HN 0.502 nan 8.250 nan 0.000 0.477 70 F N 5.566 125.325 119.950 -0.319 0.000 2.385 70 F HA 0.240 4.702 4.527 -0.108 0.000 0.360 70 F C -0.466 175.231 175.800 -0.172 0.000 1.122 70 F CA -0.444 57.418 58.000 -0.230 0.000 1.090 70 F CB 0.518 39.457 39.000 -0.102 0.000 1.150 70 F HN 0.616 nan 8.300 nan 0.000 0.472 71 Y N 3.780 123.820 120.300 -0.434 0.000 2.479 71 Y HA 0.513 4.967 4.550 -0.161 0.000 0.283 71 Y C 1.404 177.033 175.900 -0.451 0.000 1.109 71 Y CA 0.059 57.974 58.100 -0.307 0.000 1.239 71 Y CB -0.198 38.166 38.460 -0.160 0.000 1.108 71 Y HN 0.657 nan 8.280 nan 0.000 0.548 72 G N -1.257 107.141 108.800 -0.670 0.000 2.323 72 G HA2 0.439 4.311 3.960 -0.146 0.000 0.291 72 G HA3 0.439 4.311 3.960 -0.146 0.000 0.291 72 G C -1.973 172.930 174.900 0.006 0.000 1.278 72 G CA -0.513 44.382 45.100 -0.341 0.000 0.860 72 G HN 0.388 nan 8.290 nan 0.000 0.504 73 H N -1.812 117.388 119.070 0.216 0.000 3.064 73 H HA 0.866 5.369 4.556 -0.087 0.000 0.352 73 H C -0.884 174.613 175.328 0.282 0.000 1.260 73 H CA -1.001 55.145 56.048 0.163 0.000 1.160 73 H CB 1.930 31.829 29.762 0.228 0.000 1.879 73 H HN 0.637 nan 8.280 nan 0.000 0.544 74 R N 0.797 121.442 120.500 0.241 0.000 2.725 74 R HA 0.390 4.643 4.340 -0.146 0.000 0.277 74 R C -0.190 176.281 176.300 0.285 0.000 0.987 74 R CA -0.976 55.251 56.100 0.211 0.000 0.901 74 R CB 1.389 31.844 30.300 0.258 0.000 1.207 74 R HN 0.842 nan 8.270 nan 0.000 0.463 75 R N 0.808 121.432 120.500 0.207 0.000 2.210 75 R HA 0.022 4.275 4.340 -0.146 0.000 0.203 75 R C -0.035 176.383 176.300 0.196 0.000 1.010 75 R CA 0.170 56.379 56.100 0.182 0.000 1.008 75 R CB -0.147 30.230 30.300 0.130 0.000 0.923 75 R HN 0.688 nan 8.270 nan 0.000 0.469 76 E N 0.841 121.173 120.200 0.219 0.000 1.323 76 E HA -0.299 3.964 4.350 -0.146 0.000 0.168 76 E C 0.630 177.336 176.600 0.177 0.000 0.945 76 E CA 0.551 57.077 56.400 0.209 0.000 0.445 76 E CB -1.301 28.568 29.700 0.281 0.000 1.045 76 E HN 0.488 nan 8.360 nan 0.000 0.249 77 G N 1.707 110.575 108.800 0.113 0.000 2.742 77 G HA2 -0.393 3.479 3.960 -0.146 0.000 0.255 77 G HA3 -0.393 3.479 3.960 -0.146 0.000 0.255 77 G C 0.502 175.437 174.900 0.059 0.000 1.322 77 G CA 0.071 45.218 45.100 0.078 0.000 0.967 77 G HN 0.427 nan 8.290 nan 0.000 0.556 78 N N 0.944 119.670 118.700 0.043 0.000 2.230 78 N HA 0.381 5.034 4.740 -0.146 0.000 0.202 78 N C 0.196 175.696 175.510 -0.015 0.000 1.119 78 N CA 0.182 53.242 53.050 0.016 0.000 0.851 78 N CB 0.003 38.498 38.487 0.013 0.000 0.990 78 N HN 0.554 nan 8.380 nan 0.000 0.497 79 I N 0.323 120.877 120.570 -0.027 0.000 2.404 79 I HA 0.293 4.375 4.170 -0.146 0.000 0.293 79 I C -0.053 175.936 176.117 -0.213 0.000 0.992 79 I CA -0.886 60.312 61.300 -0.169 0.000 1.149 79 I CB 1.669 39.517 38.000 -0.253 0.000 1.315 79 I HN -0.177 nan 8.210 nan 0.000 0.446 80 Q N 4.523 124.161 119.800 -0.271 0.000 2.230 80 Q HA 0.446 4.699 4.340 -0.146 0.000 0.253 80 Q C -1.566 174.159 176.000 -0.457 0.000 0.919 80 Q CA -0.498 55.184 55.803 -0.201 0.000 0.908 80 Q CB 2.182 30.869 28.738 -0.086 0.000 1.245 80 Q HN 0.441 nan 8.270 nan 0.000 0.437 81 Y N 1.727 121.950 120.300 -0.128 0.000 2.364 81 Y HA 0.458 4.927 4.550 -0.135 0.000 0.340 81 Y C -0.140 175.425 175.900 -0.558 0.000 0.975 81 Y CA -0.597 57.277 58.100 -0.376 0.000 1.089 81 Y CB 1.423 39.631 38.460 -0.420 0.000 1.192 81 Y HN 0.297 nan 8.280 nan 0.000 0.454 82 L N 4.710 125.660 121.223 -0.455 0.000 2.356 82 L HA 0.525 4.777 4.340 -0.146 0.000 0.277 82 L C -1.385 175.169 176.870 -0.527 0.000 0.996 82 L CA -0.742 53.899 54.840 -0.331 0.000 0.822 82 L CB 1.275 43.330 42.059 -0.008 0.000 1.256 82 L HN 0.478 nan 8.230 nan 0.000 0.413 83 F N 4.115 124.030 119.950 -0.059 0.000 2.404 83 F HA 0.671 5.149 4.527 -0.082 0.000 0.354 83 F C 0.026 175.770 175.800 -0.093 0.000 1.122 83 F CA -0.533 57.408 58.000 -0.097 0.000 1.080 83 F CB 1.172 40.061 39.000 -0.185 0.000 1.131 83 F HN 0.182 nan 8.300 nan 0.000 0.471 84 L N 1.209 122.523 121.223 0.152 0.000 2.376 84 L HA 0.423 4.676 4.340 -0.146 0.000 0.258 84 L C -0.185 176.741 176.870 0.093 0.000 1.013 84 L CA -1.204 53.635 54.840 -0.003 0.000 0.822 84 L CB 2.208 44.309 42.059 0.069 0.000 1.388 84 L HN 0.525 nan 8.230 nan 0.000 0.413 85 E N 1.094 121.230 120.200 -0.107 0.000 2.480 85 E HA -0.098 4.164 4.350 -0.146 0.000 0.258 85 E C -1.375 175.374 176.600 0.248 0.000 0.984 85 E CA -0.120 56.367 56.400 0.145 0.000 0.930 85 E CB 0.498 30.209 29.700 0.018 0.000 0.936 85 E HN 0.377 nan 8.360 nan 0.000 0.466 86 Y N 5.101 125.508 120.300 0.180 0.000 2.402 86 Y HA 0.201 4.664 4.550 -0.146 0.000 0.333 86 Y C -0.838 175.124 175.900 0.103 0.000 1.076 86 Y CA -1.315 56.863 58.100 0.130 0.000 1.299 86 Y CB 0.550 39.093 38.460 0.138 0.000 1.197 86 Y HN 0.486 nan 8.280 nan 0.000 0.517 87 C N 6.363 125.465 119.300 -0.329 0.000 2.301 87 C HA 0.197 4.570 4.460 -0.146 0.000 0.313 87 C C 1.465 176.091 174.990 -0.607 0.000 1.121 87 C CA -0.044 58.763 59.018 -0.351 0.000 1.507 87 C CB -0.928 26.747 27.740 -0.109 0.000 1.975 87 C HN 0.980 nan 8.230 nan 0.000 0.425 88 S N 1.598 116.825 115.700 -0.789 0.000 2.453 88 S HA -0.051 4.331 4.470 -0.146 0.000 0.231 88 S C 1.802 176.280 174.600 -0.203 0.000 1.005 88 S CA 1.263 59.069 58.200 -0.655 0.000 0.949 88 S CB -0.225 62.731 63.200 -0.407 0.000 0.774 88 S HN 0.864 nan 8.310 nan 0.000 0.510 89 G N 1.031 109.744 108.800 -0.144 0.000 2.559 89 G HA2 0.393 4.266 3.960 -0.146 0.000 0.216 89 G HA3 0.393 4.266 3.960 -0.146 0.000 0.216 89 G C 1.006 175.887 174.900 -0.031 0.000 1.126 89 G CA 0.230 45.299 45.100 -0.051 0.000 0.778 89 G HN 1.221 nan 8.290 nan 0.000 0.543 90 G N -0.138 108.635 108.800 -0.045 0.000 2.593 90 G HA2 -0.226 3.647 3.960 -0.146 0.000 0.237 90 G HA3 -0.226 3.647 3.960 -0.146 0.000 0.237 90 G C -0.274 174.617 174.900 -0.015 0.000 1.312 90 G CA -0.164 44.933 45.100 -0.005 0.000 0.896 90 G HN 0.508 nan 8.290 nan 0.000 0.574 91 E N -0.061 120.145 120.200 0.010 0.000 2.354 91 E HA 0.348 4.611 4.350 -0.146 0.000 0.269 91 E C 1.453 178.041 176.600 -0.021 0.000 1.036 91 E CA -0.290 56.115 56.400 0.008 0.000 0.876 91 E CB 1.451 31.194 29.700 0.070 0.000 1.009 91 E HN 0.565 nan 8.360 nan 0.000 0.416 92 L N 4.226 125.391 121.223 -0.095 0.000 2.127 92 L HA -0.181 4.072 4.340 -0.146 0.000 0.211 92 L C 1.725 178.542 176.870 -0.089 0.000 1.089 92 L CA 1.581 56.295 54.840 -0.210 0.000 0.757 92 L CB -0.479 41.392 42.059 -0.314 0.000 0.899 92 L HN 0.709 nan 8.230 nan 0.000 0.434 93 F N 0.683 120.559 119.950 -0.124 0.000 2.115 93 F HA -0.320 4.119 4.527 -0.145 0.000 0.300 93 F C 2.027 177.792 175.800 -0.059 0.000 1.092 93 F CA 2.262 60.216 58.000 -0.077 0.000 1.245 93 F CB -0.290 38.676 39.000 -0.056 0.000 0.995 93 F HN 0.246 nan 8.300 nan 0.000 0.481 94 D N -0.263 120.186 120.400 0.082 0.000 2.371 94 D HA -0.058 4.494 4.640 -0.146 0.000 0.221 94 D C 1.820 178.079 176.300 -0.068 0.000 0.986 94 D CA 0.425 54.429 54.000 0.006 0.000 0.899 94 D CB -0.191 40.665 40.800 0.092 0.000 0.902 94 D HN 0.309 nan 8.370 nan 0.000 0.530 95 R N 0.215 120.662 120.500 -0.089 0.000 2.310 95 R HA 0.208 4.461 4.340 -0.146 0.000 0.202 95 R C 0.617 176.864 176.300 -0.088 0.000 0.933 95 R CA -0.116 55.948 56.100 -0.059 0.000 1.054 95 R CB 0.089 30.373 30.300 -0.027 0.000 0.985 95 R HN 0.232 nan 8.270 nan 0.000 0.489 96 I N 1.842 122.299 120.570 -0.189 0.000 2.297 96 I HA 0.123 4.205 4.170 -0.146 0.000 0.291 96 I C 0.489 176.472 176.117 -0.223 0.000 1.033 96 I CA -0.471 60.704 61.300 -0.208 0.000 1.253 96 I CB 1.095 38.922 38.000 -0.289 0.000 1.396 96 I HN -0.083 nan 8.210 nan 0.000 0.476 97 E N 8.788 128.901 120.200 -0.144 0.000 2.290 97 E HA 0.232 4.494 4.350 -0.146 0.000 0.277 97 E C -2.294 174.222 176.600 -0.140 0.000 1.035 97 E CA -1.824 54.502 56.400 -0.124 0.000 0.873 97 E CB 0.848 30.501 29.700 -0.079 0.000 1.029 97 E HN 0.246 nan 8.360 nan 0.000 0.419 98 P HA -0.037 nan 4.420 nan 0.000 0.262 98 P C -0.375 176.859 177.300 -0.111 0.000 1.182 98 P CA 0.701 63.721 63.100 -0.133 0.000 0.761 98 P CB 0.429 32.068 31.700 -0.101 0.000 0.795 99 D N 1.371 121.696 120.400 -0.123 0.000 2.880 99 D HA -0.215 4.337 4.640 -0.146 0.000 0.198 99 D C 0.470 176.704 176.300 -0.109 0.000 1.059 99 D CA 1.500 55.431 54.000 -0.116 0.000 1.019 99 D CB -1.317 39.429 40.800 -0.089 0.000 1.112 99 D HN 0.344 nan 8.370 nan 0.000 0.424 100 I N -2.105 118.402 120.570 -0.105 0.000 3.673 100 I HA 0.453 4.536 4.170 -0.146 0.000 0.281 100 I C 1.982 178.041 176.117 -0.097 0.000 1.182 100 I CA 0.586 61.833 61.300 -0.089 0.000 1.391 100 I CB 0.298 38.258 38.000 -0.067 0.000 1.383 100 I HN 0.298 nan 8.210 nan 0.000 0.456 101 G N 2.172 110.909 108.800 -0.105 0.000 2.754 101 G HA2 -0.191 3.681 3.960 -0.146 0.000 0.241 101 G HA3 -0.191 3.681 3.960 -0.146 0.000 0.241 101 G C -0.163 174.703 174.900 -0.057 0.000 1.281 101 G CA 0.109 45.151 45.100 -0.096 0.000 0.971 101 G HN 0.378 nan 8.290 nan 0.000 0.569 102 M N -1.719 117.867 119.600 -0.024 0.000 2.773 102 M HA 0.689 5.081 4.480 -0.146 0.000 0.270 102 M C -3.255 173.055 176.300 0.016 0.000 1.238 102 M CA -1.692 53.615 55.300 0.012 0.000 0.832 102 M CB 1.422 34.063 32.600 0.067 0.000 1.672 102 M HN 0.352 nan 8.290 nan 0.000 0.480 103 P HA 0.108 nan 4.420 nan 0.000 0.264 103 P C -0.095 177.226 177.300 0.034 0.000 1.193 103 P CA 0.191 63.300 63.100 0.015 0.000 0.763 103 P CB 0.612 32.314 31.700 0.002 0.000 0.810 104 E N 4.542 124.774 120.200 0.054 0.000 2.130 104 E HA -0.204 4.058 4.350 -0.146 0.000 0.196 104 E C -0.798 175.873 176.600 0.119 0.000 0.998 104 E CA 1.569 58.045 56.400 0.127 0.000 0.806 104 E CB -0.938 28.860 29.700 0.164 0.000 0.738 104 E HN 0.428 nan 8.360 nan 0.000 0.459 105 P HA -0.107 nan 4.420 nan 0.000 0.217 105 P C 0.471 177.690 177.300 -0.135 0.000 1.150 105 P CA 1.284 64.344 63.100 -0.066 0.000 0.832 105 P CB 0.033 31.694 31.700 -0.066 0.000 0.787 106 D N -0.441 119.887 120.400 -0.120 0.000 2.117 106 D HA -0.095 4.458 4.640 -0.146 0.000 0.198 106 D C 2.074 178.253 176.300 -0.201 0.000 0.982 106 D CA 1.517 55.360 54.000 -0.262 0.000 0.828 106 D CB -0.991 39.725 40.800 -0.141 0.000 0.967 106 D HN 0.032 nan 8.370 nan 0.000 0.464 107 A N 0.780 123.640 122.820 0.066 0.000 1.908 107 A HA -0.264 3.968 4.320 -0.146 0.000 0.218 107 A C 2.132 179.848 177.584 0.220 0.000 1.181 107 A CA 1.841 54.017 52.037 0.233 0.000 0.627 107 A CB -0.735 18.388 19.000 0.204 0.000 0.818 107 A HN 0.239 nan 8.150 nan 0.000 0.445 108 Q N -0.706 119.134 119.800 0.066 0.000 2.084 108 Q HA -0.219 4.033 4.340 -0.146 0.000 0.202 108 Q C 2.388 178.046 176.000 -0.570 0.000 0.978 108 Q CA 1.755 57.358 55.803 -0.333 0.000 0.844 108 Q CB -0.156 28.143 28.738 -0.731 0.000 0.898 108 Q HN 0.695 nan 8.270 nan 0.000 0.426 109 R N -0.727 119.515 120.500 -0.428 0.000 2.081 109 R HA -0.147 4.106 4.340 -0.146 0.000 0.235 109 R C 2.015 178.241 176.300 -0.124 0.000 1.131 109 R CA 1.509 57.407 56.100 -0.336 0.000 0.960 109 R CB -0.196 29.893 30.300 -0.352 0.000 0.856 109 R HN 0.212 nan 8.270 nan 0.000 0.436 110 F N -0.280 119.669 119.950 -0.001 0.000 2.146 110 F HA -0.111 4.329 4.527 -0.146 0.000 0.298 110 F C 2.023 177.885 175.800 0.104 0.000 1.096 110 F CA 0.863 58.895 58.000 0.054 0.000 1.275 110 F CB -0.867 38.174 39.000 0.068 0.000 1.008 110 F HN 0.011 nan 8.300 nan 0.000 0.480 111 F N 0.323 120.380 119.950 0.178 0.000 2.171 111 F HA -0.194 4.246 4.527 -0.145 0.000 0.300 111 F C 2.625 178.557 175.800 0.220 0.000 1.090 111 F CA 1.757 59.866 58.000 0.181 0.000 1.293 111 F CB -0.787 38.349 39.000 0.227 0.000 1.013 111 F HN 0.075 nan 8.300 nan 0.000 0.486 112 H N -0.900 118.198 119.070 0.047 0.000 2.352 112 H HA -0.203 4.265 4.556 -0.146 0.000 0.299 112 H C 2.185 177.517 175.328 0.006 0.000 1.097 112 H CA 1.539 57.553 56.048 -0.057 0.000 1.311 112 H CB -0.111 29.552 29.762 -0.164 0.000 1.377 112 H HN 0.405 nan 8.280 nan 0.000 0.504 113 Q N 0.013 119.915 119.800 0.170 0.000 2.137 113 Q HA -0.098 4.155 4.340 -0.146 0.000 0.198 113 Q C 2.318 178.367 176.000 0.082 0.000 0.960 113 Q CA 0.618 56.504 55.803 0.137 0.000 0.847 113 Q CB 0.055 28.890 28.738 0.160 0.000 0.915 113 Q HN 0.283 nan 8.270 nan 0.000 0.448 114 L N 0.355 121.595 121.223 0.029 0.000 2.017 114 L HA -0.185 4.068 4.340 -0.146 0.000 0.208 114 L C 2.053 178.849 176.870 -0.124 0.000 1.073 114 L CA 1.763 56.566 54.840 -0.061 0.000 0.745 114 L CB -0.384 41.616 42.059 -0.098 0.000 0.894 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 M N -0.544 118.945 119.600 -0.184 0.000 2.117 115 M HA -0.134 4.259 4.480 -0.146 0.000 0.262 115 M C 2.420 178.697 176.300 -0.040 0.000 1.065 115 M CA 1.753 56.972 55.300 -0.134 0.000 1.114 115 M CB -1.671 30.888 32.600 -0.067 0.000 1.361 115 M HN 0.465 nan 8.290 nan 0.000 0.408 116 A N 0.251 123.090 122.820 0.032 0.000 1.933 116 A HA -0.027 4.205 4.320 -0.146 0.000 0.218 116 A C 2.441 179.991 177.584 -0.057 0.000 1.175 116 A CA 2.006 54.082 52.037 0.064 0.000 0.628 116 A CB -1.391 17.712 19.000 0.171 0.000 0.814 116 A HN 0.518 nan 8.150 nan 0.000 0.444 117 G N -0.668 108.101 108.800 -0.050 0.000 2.402 117 G HA2 -0.071 3.802 3.960 -0.146 0.000 0.216 117 G HA3 -0.071 3.802 3.960 -0.146 0.000 0.216 117 G C 1.495 176.336 174.900 -0.099 0.000 1.162 117 G CA 1.200 46.227 45.100 -0.121 0.000 0.777 117 G HN 0.318 nan 8.290 nan 0.000 0.539 118 V N 0.604 120.439 119.914 -0.131 0.000 2.358 118 V HA -0.158 3.874 4.120 -0.146 0.000 0.246 118 V C 3.019 178.921 176.094 -0.320 0.000 1.047 118 V CA 1.343 63.483 62.300 -0.266 0.000 1.035 118 V CB -0.436 31.211 31.823 -0.293 0.000 0.658 118 V HN 0.228 nan 8.190 nan 0.000 0.452 119 V N -0.545 119.278 119.914 -0.151 0.000 2.324 119 V HA -0.347 3.686 4.120 -0.146 0.000 0.250 119 V C 2.234 178.315 176.094 -0.021 0.000 1.060 119 V CA 2.731 65.005 62.300 -0.044 0.000 1.042 119 V CB -0.827 31.002 31.823 0.010 0.000 0.650 119 V HN 0.687 nan 8.190 nan 0.000 0.450 120 Y N 0.453 120.642 120.300 -0.184 0.000 2.097 120 Y HA -0.246 4.216 4.550 -0.147 0.000 0.282 120 Y C 2.222 178.095 175.900 -0.046 0.000 1.152 120 Y CA 1.856 59.846 58.100 -0.183 0.000 1.136 120 Y CB -0.335 37.803 38.460 -0.537 0.000 0.975 120 Y HN 0.151 nan 8.280 nan 0.000 0.498 121 L N -0.759 120.405 121.223 -0.098 0.000 2.017 121 L HA -0.289 3.963 4.340 -0.146 0.000 0.208 121 L C 2.492 179.437 176.870 0.125 0.000 1.073 121 L CA 1.990 56.822 54.840 -0.014 0.000 0.745 121 L CB -0.959 41.214 42.059 0.189 0.000 0.894 121 L HN 0.368 nan 8.230 nan 0.000 0.432 122 H N -0.834 118.306 119.070 0.117 0.000 2.387 122 H HA -0.118 4.351 4.556 -0.146 0.000 0.299 122 H C 2.289 177.692 175.328 0.125 0.000 1.090 122 H CA 0.514 56.731 56.048 0.283 0.000 1.332 122 H CB -0.096 29.799 29.762 0.222 0.000 1.386 122 H HN 0.426 nan 8.280 nan 0.000 0.516 123 G N 1.404 110.259 108.800 0.092 0.000 2.432 123 G HA2 -0.199 3.674 3.960 -0.146 0.000 0.219 123 G HA3 -0.199 3.674 3.960 -0.146 0.000 0.219 123 G C 1.532 176.352 174.900 -0.133 0.000 1.135 123 G CA 0.997 46.080 45.100 -0.029 0.000 0.767 123 G HN 0.562 nan 8.290 nan 0.000 0.550 124 I N -2.943 117.487 120.570 -0.232 0.000 3.861 124 I HA 0.511 4.594 4.170 -0.146 0.000 0.329 124 I C 1.356 177.354 176.117 -0.198 0.000 1.321 124 I CA 0.301 61.460 61.300 -0.235 0.000 1.126 124 I CB 0.062 37.867 38.000 -0.325 0.000 1.018 124 I HN 0.156 nan 8.210 nan 0.000 0.407 125 G N 2.214 110.874 108.800 -0.232 0.000 2.136 125 G HA2 -0.230 3.643 3.960 -0.146 0.000 0.242 125 G HA3 -0.230 3.643 3.960 -0.146 0.000 0.242 125 G C -0.107 174.601 174.900 -0.320 0.000 0.989 125 G CA 0.131 44.878 45.100 -0.589 0.000 0.682 125 G HN 0.481 nan 8.290 nan 0.000 0.522 126 I N 0.849 121.500 120.570 0.135 0.000 2.412 126 I HA 0.559 4.641 4.170 -0.146 0.000 0.296 126 I C 0.475 176.960 176.117 0.613 0.000 0.987 126 I CA -0.611 60.880 61.300 0.318 0.000 1.180 126 I CB 2.147 40.261 38.000 0.189 0.000 1.340 126 I HN 0.098 nan 8.210 nan 0.000 0.455 127 T N 3.558 118.436 114.554 0.539 0.000 2.823 127 T HA 0.213 4.476 4.350 -0.146 0.000 0.279 127 T C 0.821 175.720 174.700 0.332 0.000 0.998 127 T CA -0.324 62.024 62.100 0.413 0.000 0.994 127 T CB 0.843 69.822 68.868 0.185 0.000 0.960 127 T HN 0.645 nan 8.240 nan 0.000 0.448 128 H N 4.744 123.943 119.070 0.215 0.000 2.363 128 H HA 0.074 4.542 4.556 -0.146 0.000 0.301 128 H C 1.195 176.550 175.328 0.045 0.000 1.074 128 H CA 1.875 57.977 56.048 0.090 0.000 1.354 128 H CB 0.179 29.922 29.762 -0.031 0.000 1.397 128 H HN 0.837 nan 8.280 nan 0.000 0.516 129 R N -0.385 120.256 120.500 0.235 0.000 3.922 129 R HA -0.185 4.067 4.340 -0.146 0.000 0.447 129 R C -0.541 175.855 176.300 0.161 0.000 1.035 129 R CA 1.166 57.363 56.100 0.161 0.000 1.289 129 R CB -1.755 28.602 30.300 0.094 0.000 1.906 129 R HN 0.349 nan 8.270 nan 0.000 0.540 130 D N 0.286 120.878 120.400 0.320 0.000 3.078 130 D HA 0.276 4.828 4.640 -0.146 0.000 0.363 130 D C -0.372 176.000 176.300 0.121 0.000 1.391 130 D CA -0.294 53.821 54.000 0.191 0.000 0.754 130 D CB 0.296 41.144 40.800 0.081 0.000 1.238 130 D HN 0.157 nan 8.370 nan 0.000 0.500 131 I N 2.197 122.771 120.570 0.005 0.000 2.598 131 I HA 0.130 4.212 4.170 -0.146 0.000 0.284 131 I C 0.521 176.458 176.117 -0.301 0.000 1.140 131 I CA 0.616 61.774 61.300 -0.238 0.000 1.420 131 I CB 0.225 38.123 38.000 -0.170 0.000 1.387 131 I HN 0.094 nan 8.210 nan 0.000 0.553 132 K N 5.223 125.387 120.400 -0.393 0.000 2.642 132 K HA 0.407 4.640 4.320 -0.146 0.000 0.290 132 K C -2.908 173.509 176.600 -0.306 0.000 1.006 132 K CA -1.422 54.481 56.287 -0.639 0.000 0.869 132 K CB 1.174 32.973 32.500 -1.168 0.000 1.499 132 K HN -0.082 nan 8.250 nan 0.000 0.403 133 P HA -0.127 nan 4.420 nan 0.000 0.220 133 P C 0.253 177.552 177.300 -0.001 0.000 1.148 133 P CA 1.228 64.319 63.100 -0.015 0.000 0.803 133 P CB 0.151 31.934 31.700 0.137 0.000 0.782 134 E N -0.751 119.417 120.200 -0.053 0.000 2.204 134 E HA -0.128 4.135 4.350 -0.146 0.000 0.195 134 E C 1.224 177.769 176.600 -0.092 0.000 0.990 134 E CA 0.930 57.265 56.400 -0.107 0.000 0.821 134 E CB -0.617 28.959 29.700 -0.208 0.000 0.750 134 E HN 0.266 nan 8.360 nan 0.000 0.477 135 N N -0.206 118.423 118.700 -0.119 0.000 2.236 135 N HA 0.109 4.762 4.740 -0.146 0.000 0.196 135 N C -0.606 174.827 175.510 -0.129 0.000 1.114 135 N CA 0.175 53.160 53.050 -0.108 0.000 0.859 135 N CB 0.638 39.058 38.487 -0.111 0.000 0.982 135 N HN 0.119 nan 8.380 nan 0.000 0.493 136 L N 1.759 122.907 121.223 -0.124 0.000 2.277 136 L HA 0.437 4.690 4.340 -0.146 0.000 0.284 136 L C -0.123 176.687 176.870 -0.101 0.000 1.028 136 L CA -0.344 54.423 54.840 -0.122 0.000 0.835 136 L CB 1.057 43.030 42.059 -0.143 0.000 1.215 136 L HN -0.223 nan 8.230 nan 0.000 0.425 137 L N 3.323 124.506 121.223 -0.067 0.000 2.400 137 L HA 0.567 4.819 4.340 -0.146 0.000 0.264 137 L C -0.673 176.166 176.870 -0.052 0.000 1.061 137 L CA -1.006 53.802 54.840 -0.053 0.000 0.799 137 L CB 1.377 43.422 42.059 -0.024 0.000 1.240 137 L HN 0.297 nan 8.230 nan 0.000 0.461 138 L N 1.084 122.277 121.223 -0.050 0.000 2.410 138 L HA 0.365 4.618 4.340 -0.146 0.000 0.270 138 L C -0.381 176.465 176.870 -0.041 0.000 0.983 138 L CA -0.549 54.278 54.840 -0.022 0.000 0.822 138 L CB 1.481 43.526 42.059 -0.023 0.000 1.285 138 L HN 0.603 nan 8.230 nan 0.000 0.409 139 D N 2.306 122.696 120.400 -0.016 0.000 2.478 139 D HA 0.083 4.635 4.640 -0.146 0.000 0.269 139 D C 0.939 177.218 176.300 -0.036 0.000 1.232 139 D CA -0.233 53.737 54.000 -0.051 0.000 1.059 139 D CB 0.512 41.302 40.800 -0.016 0.000 1.104 139 D HN 0.556 nan 8.370 nan 0.000 0.566 140 E N 0.274 120.450 120.200 -0.041 0.000 2.209 140 E HA -0.256 4.007 4.350 -0.146 0.000 0.196 140 E C 1.175 177.781 176.600 0.011 0.000 0.993 140 E CA 1.003 57.394 56.400 -0.015 0.000 0.819 140 E CB -0.328 29.372 29.700 -0.000 0.000 0.745 140 E HN 0.473 nan 8.360 nan 0.000 0.477 141 R N 0.746 121.257 120.500 0.017 0.000 2.391 141 R HA 0.017 4.270 4.340 -0.146 0.000 0.249 141 R C -0.356 175.969 176.300 0.043 0.000 0.957 141 R CA 0.416 56.530 56.100 0.024 0.000 1.093 141 R CB 0.027 30.338 30.300 0.019 0.000 1.156 141 R HN 0.049 nan 8.270 nan 0.000 0.526 142 D N 0.899 121.340 120.400 0.068 0.000 2.911 142 D HA -0.168 4.385 4.640 -0.146 0.000 0.227 142 D C -0.680 175.737 176.300 0.195 0.000 1.164 142 D CA 0.990 55.079 54.000 0.149 0.000 0.782 142 D CB -1.094 39.809 40.800 0.172 0.000 1.094 142 D HN 0.251 nan 8.370 nan 0.000 0.425 143 N N 0.625 119.396 118.700 0.118 0.000 2.497 143 N HA 0.215 4.868 4.740 -0.146 0.000 0.271 143 N C 0.519 176.109 175.510 0.133 0.000 1.142 143 N CA -0.273 52.850 53.050 0.122 0.000 0.965 143 N CB 1.109 39.635 38.487 0.066 0.000 1.077 143 N HN 0.350 nan 8.380 nan 0.000 0.462 144 L N 2.464 123.792 121.223 0.176 0.000 2.380 144 L HA 0.220 4.473 4.340 -0.146 0.000 0.273 144 L C -0.292 176.622 176.870 0.074 0.000 1.138 144 L CA -0.100 54.806 54.840 0.110 0.000 0.832 144 L CB 0.283 42.432 42.059 0.152 0.000 1.124 144 L HN 0.292 nan 8.230 nan 0.000 0.454 145 K N 6.931 127.354 120.400 0.038 0.000 2.471 145 K HA 0.436 4.668 4.320 -0.146 0.000 0.252 145 K C -1.042 175.576 176.600 0.031 0.000 0.938 145 K CA -0.668 55.652 56.287 0.055 0.000 0.796 145 K CB 2.360 34.893 32.500 0.055 0.000 1.161 145 K HN 0.570 nan 8.250 nan 0.000 0.425 146 I N 2.413 123.016 120.570 0.055 0.000 2.496 146 I HA 0.005 4.088 4.170 -0.146 0.000 0.285 146 I C 0.732 176.883 176.117 0.057 0.000 1.080 146 I CA 0.296 61.586 61.300 -0.016 0.000 1.404 146 I CB 0.877 38.868 38.000 -0.014 0.000 1.403 146 I HN 0.664 nan 8.210 nan 0.000 0.539 147 S N 4.073 119.734 115.700 -0.064 0.000 2.599 147 S HA 0.549 4.932 4.470 -0.146 0.000 0.287 147 S C -0.726 173.795 174.600 -0.132 0.000 1.105 147 S CA -0.726 57.469 58.200 -0.007 0.000 0.899 147 S CB 2.131 65.344 63.200 0.020 0.000 1.100 147 S HN 0.757 nan 8.310 nan 0.000 0.482 148 D N -0.099 120.249 120.400 -0.087 0.000 4.520 148 D HA -0.153 4.400 4.640 -0.146 0.000 0.245 148 D C -0.991 175.069 176.300 -0.400 0.000 1.068 148 D CA 0.293 54.215 54.000 -0.130 0.000 1.211 148 D CB -1.361 39.398 40.800 -0.068 0.000 0.818 148 D HN 0.551 nan 8.370 nan 0.000 0.392 149 F N 0.978 120.865 119.950 -0.106 0.000 2.668 149 F HA 0.356 4.796 4.527 -0.145 0.000 0.297 149 F C 2.231 177.933 175.800 -0.162 0.000 1.124 149 F CA 0.184 58.080 58.000 -0.173 0.000 1.353 149 F CB 0.684 39.619 39.000 -0.108 0.000 0.992 149 F HN 0.396 nan 8.300 nan 0.000 0.524 150 G N 0.099 108.873 108.800 -0.044 0.000 2.448 150 G HA2 -0.164 3.709 3.960 -0.146 0.000 0.219 150 G HA3 -0.164 3.709 3.960 -0.146 0.000 0.219 150 G C 1.429 176.320 174.900 -0.016 0.000 1.127 150 G CA 0.668 45.767 45.100 -0.001 0.000 0.766 150 G HN 0.410 nan 8.290 nan 0.000 0.552 151 L N 0.310 121.478 121.223 -0.092 0.000 2.693 151 L HA 0.404 4.656 4.340 -0.146 0.000 0.235 151 L C 1.610 178.441 176.870 -0.066 0.000 1.127 151 L CA -0.458 54.339 54.840 -0.072 0.000 0.914 151 L CB 0.190 42.205 42.059 -0.073 0.000 1.193 151 L HN 0.186 nan 8.230 nan 0.000 0.502 152 A N 0.061 122.837 122.820 -0.074 0.000 2.466 152 A HA 0.429 4.662 4.320 -0.146 0.000 0.238 152 A C 0.235 177.862 177.584 0.072 0.000 1.074 152 A CA 0.594 52.653 52.037 0.036 0.000 0.774 152 A CB 0.528 19.660 19.000 0.220 0.000 1.015 152 A HN 0.130 nan 8.150 nan 0.000 0.498 153 T N -0.289 114.335 114.554 0.116 0.000 2.792 153 T HA 0.442 4.705 4.350 -0.146 0.000 0.303 153 T C -1.081 173.703 174.700 0.139 0.000 1.310 153 T CA -0.424 61.732 62.100 0.093 0.000 1.007 153 T CB 1.032 69.938 68.868 0.064 0.000 1.335 153 T HN 0.701 nan 8.240 nan 0.000 0.504 154 V N 4.491 124.451 119.914 0.078 0.000 2.508 154 V HA 0.282 4.315 4.120 -0.146 0.000 0.281 154 V C 0.769 176.926 176.094 0.104 0.000 1.041 154 V CA 0.206 62.540 62.300 0.056 0.000 1.016 154 V CB 0.204 32.023 31.823 -0.006 0.000 0.984 154 V HN 0.831 nan 8.190 nan 0.000 0.478 155 F N 3.099 123.071 119.950 0.037 0.000 2.706 155 F HA 0.524 4.963 4.527 -0.146 0.000 0.308 155 F C 0.673 176.493 175.800 0.034 0.000 1.095 155 F CA -0.412 57.600 58.000 0.020 0.000 1.244 155 F CB 0.266 39.272 39.000 0.010 0.000 1.063 155 F HN 0.309 nan 8.300 nan 0.000 0.582 156 R N 0.644 120.786 120.500 -0.597 0.000 2.564 156 R HA 0.407 4.660 4.340 -0.146 0.000 0.284 156 R C -2.480 173.729 176.300 -0.152 0.000 1.031 156 R CA -0.667 55.191 56.100 -0.404 0.000 0.904 156 R CB 1.994 31.909 30.300 -0.641 0.000 1.199 156 R HN 0.250 nan 8.270 nan 0.000 0.443 157 Y N 3.854 124.047 120.300 -0.178 0.000 2.441 157 Y HA 0.195 4.656 4.550 -0.147 0.000 0.334 157 Y C -0.543 175.304 175.900 -0.088 0.000 1.061 157 Y CA -0.710 57.315 58.100 -0.126 0.000 1.032 157 Y CB 1.537 39.939 38.460 -0.097 0.000 1.266 157 Y HN 0.807 nan 8.280 nan 0.000 0.441 158 N N 3.979 122.392 118.700 -0.479 0.000 2.727 158 N HA -0.304 4.349 4.740 -0.146 0.000 0.249 158 N C -0.048 175.380 175.510 -0.135 0.000 1.048 158 N CA 1.631 54.518 53.050 -0.272 0.000 0.714 158 N CB -1.185 37.221 38.487 -0.135 0.000 0.959 158 N HN 0.827 nan 8.380 nan 0.000 0.544 159 N N -1.503 117.112 118.700 -0.143 0.000 2.741 159 N HA -0.267 4.386 4.740 -0.146 0.000 0.251 159 N C -0.464 175.018 175.510 -0.046 0.000 1.112 159 N CA 1.536 54.533 53.050 -0.088 0.000 0.750 159 N CB -0.298 38.147 38.487 -0.070 0.000 1.119 159 N HN 0.616 nan 8.380 nan 0.000 0.561 160 R N 1.056 121.537 120.500 -0.032 0.000 2.439 160 R HA 0.415 4.668 4.340 -0.146 0.000 0.310 160 R C -0.825 175.484 176.300 0.015 0.000 0.955 160 R CA -0.678 55.425 56.100 0.005 0.000 0.853 160 R CB 0.961 31.273 30.300 0.020 0.000 1.171 160 R HN 0.303 nan 8.270 nan 0.000 0.449 161 E N 3.502 123.730 120.200 0.046 0.000 2.338 161 E HA 0.121 4.384 4.350 -0.146 0.000 0.272 161 E C -0.729 175.921 176.600 0.084 0.000 1.029 161 E CA -0.516 55.944 56.400 0.100 0.000 0.872 161 E CB 0.686 30.499 29.700 0.187 0.000 1.015 161 E HN 0.579 nan 8.360 nan 0.000 0.417 162 R N 5.118 125.673 120.500 0.091 0.000 2.514 162 R HA 0.356 4.609 4.340 -0.146 0.000 0.301 162 R C -0.869 175.442 176.300 0.019 0.000 0.962 162 R CA -0.736 55.387 56.100 0.037 0.000 0.882 162 R CB 0.784 31.093 30.300 0.014 0.000 1.143 162 R HN 0.439 nan 8.270 nan 0.000 0.452 163 L N 4.097 125.272 121.223 -0.080 0.000 2.417 163 L HA 0.270 4.523 4.340 -0.146 0.000 0.268 163 L C 0.201 176.917 176.870 -0.258 0.000 1.158 163 L CA -0.569 54.149 54.840 -0.203 0.000 0.819 163 L CB 0.610 42.502 42.059 -0.277 0.000 1.112 163 L HN 0.498 nan 8.230 nan 0.000 0.458 164 L N 2.687 123.651 121.223 -0.431 0.000 2.360 164 L HA 0.336 4.589 4.340 -0.146 0.000 0.271 164 L C 0.814 177.113 176.870 -0.952 0.000 1.057 164 L CA -0.323 54.174 54.840 -0.571 0.000 0.803 164 L CB 1.096 42.866 42.059 -0.481 0.000 1.207 164 L HN 0.797 nan 8.230 nan 0.000 0.445 165 N N 0.416 118.773 118.700 -0.573 0.000 2.067 165 N HA -0.010 4.643 4.740 -0.146 0.000 0.227 165 N C 0.093 175.568 175.510 -0.058 0.000 1.348 165 N CA -0.415 52.401 53.050 -0.391 0.000 0.879 165 N CB 0.899 39.260 38.487 -0.210 0.000 1.109 165 N HN 0.461 nan 8.380 nan 0.000 0.501 166 K N 1.873 122.262 120.400 -0.019 0.000 2.379 166 K HA 0.184 4.417 4.320 -0.146 0.000 0.284 166 K C -0.084 176.628 176.600 0.187 0.000 1.044 166 K CA -0.239 56.086 56.287 0.064 0.000 0.974 166 K CB 0.802 33.322 32.500 0.033 0.000 0.962 166 K HN 0.051 nan 8.250 nan 0.000 0.474 167 M N 5.373 125.061 119.600 0.147 0.000 2.184 167 M HA 0.116 4.509 4.480 -0.146 0.000 0.351 167 M C -0.242 176.101 176.300 0.070 0.000 1.395 167 M CA -0.283 55.087 55.300 0.116 0.000 1.117 167 M CB -0.093 32.538 32.600 0.053 0.000 1.708 167 M HN 0.843 nan 8.290 nan 0.000 0.468 168 C N 1.066 120.406 119.300 0.065 0.000 3.295 168 C HA 1.012 5.385 4.460 -0.146 0.000 0.341 168 C C 0.154 175.166 174.990 0.038 0.000 1.418 168 C CA 0.099 59.141 59.018 0.041 0.000 1.240 168 C CB 1.037 28.802 27.740 0.042 0.000 1.562 168 C HN 1.139 nan 8.230 nan 0.000 0.457 169 G N 0.394 109.215 108.800 0.035 0.000 2.341 169 G HA2 0.415 4.288 3.960 -0.146 0.000 0.196 169 G HA3 0.415 4.288 3.960 -0.146 0.000 0.196 169 G C -0.765 174.169 174.900 0.056 0.000 1.231 169 G CA 0.067 45.199 45.100 0.052 0.000 1.155 169 G HN 1.716 nan 8.290 nan 0.000 0.529 170 T N 1.238 115.856 114.554 0.106 0.000 2.937 170 T HA 0.524 4.786 4.350 -0.146 0.000 0.297 170 T C 1.596 176.415 174.700 0.198 0.000 0.991 170 T CA -0.260 61.929 62.100 0.149 0.000 0.990 170 T CB 1.632 70.613 68.868 0.188 0.000 0.991 170 T HN 0.616 nan 8.240 nan 0.000 0.440 171 L N 3.346 124.640 121.223 0.117 0.000 2.021 171 L HA -0.098 4.155 4.340 -0.146 0.000 0.215 171 L C -0.528 176.404 176.870 0.104 0.000 1.074 171 L CA 1.776 56.663 54.840 0.079 0.000 0.760 171 L CB -1.064 41.021 42.059 0.043 0.000 0.889 171 L HN 0.468 nan 8.230 nan 0.000 0.433 172 P HA -0.165 nan 4.420 nan 0.000 0.222 172 P C 0.782 177.974 177.300 -0.179 0.000 1.147 172 P CA 1.479 64.530 63.100 -0.082 0.000 0.790 172 P CB -0.056 31.465 31.700 -0.300 0.000 0.780 173 Y N -2.037 118.356 120.300 0.155 0.000 2.478 173 Y HA 0.154 4.618 4.550 -0.144 0.000 0.261 173 Y C 1.316 177.392 175.900 0.293 0.000 1.127 173 Y CA -0.282 57.945 58.100 0.211 0.000 1.288 173 Y CB -0.151 38.384 38.460 0.125 0.000 1.084 173 Y HN -0.280 nan 8.280 nan 0.000 0.530 174 V N 1.289 121.364 119.914 0.268 0.000 2.649 174 V HA 0.510 4.543 4.120 -0.146 0.000 0.292 174 V C 0.355 176.281 176.094 -0.279 0.000 1.055 174 V CA -0.914 61.409 62.300 0.039 0.000 1.023 174 V CB 0.796 32.600 31.823 -0.032 0.000 0.992 174 V HN 0.238 nan 8.190 nan 0.000 0.480 175 A N 8.153 130.626 122.820 -0.579 0.000 2.371 175 A HA 0.540 4.773 4.320 -0.146 0.000 0.257 175 A C -1.230 175.785 177.584 -0.949 0.000 1.089 175 A CA -1.128 50.146 52.037 -1.272 0.000 0.794 175 A CB 0.257 18.801 19.000 -0.760 0.000 1.029 175 A HN 0.726 nan 8.150 nan 0.000 0.488 176 P HA -0.195 nan 4.420 nan 0.000 0.218 176 P C 1.037 178.068 177.300 -0.449 0.000 1.149 176 P CA 1.464 64.162 63.100 -0.669 0.000 0.817 176 P CB 0.075 31.427 31.700 -0.580 0.000 0.785 177 E N 0.609 120.549 120.200 -0.432 0.000 2.153 177 E HA -0.169 4.094 4.350 -0.146 0.000 0.194 177 E C 1.902 178.235 176.600 -0.445 0.000 0.988 177 E CA 0.969 57.179 56.400 -0.317 0.000 0.811 177 E CB -1.308 28.268 29.700 -0.207 0.000 0.746 177 E HN 0.182 nan 8.360 nan 0.000 0.466 178 L N 1.071 121.871 121.223 -0.706 0.000 2.217 178 L HA 0.016 4.269 4.340 -0.146 0.000 0.211 178 L C 2.086 178.726 176.870 -0.383 0.000 1.107 178 L CA 1.313 55.610 54.840 -0.905 0.000 0.783 178 L CB -0.890 40.567 42.059 -1.005 0.000 0.919 178 L HN 0.109 nan 8.230 nan 0.000 0.442 179 L N -0.921 120.120 121.223 -0.304 0.000 2.341 179 L HA -0.031 4.221 4.340 -0.146 0.000 0.214 179 L C 2.188 178.984 176.870 -0.123 0.000 1.115 179 L CA 0.758 55.489 54.840 -0.182 0.000 0.820 179 L CB -0.331 41.615 42.059 -0.188 0.000 0.944 179 L HN 0.222 nan 8.230 nan 0.000 0.452 180 K N -0.589 119.733 120.400 -0.130 0.000 2.365 180 K HA 0.183 4.415 4.320 -0.146 0.000 0.195 180 K C 0.228 176.813 176.600 -0.024 0.000 1.079 180 K CA 0.087 56.331 56.287 -0.072 0.000 0.979 180 K CB 0.555 33.007 32.500 -0.079 0.000 0.929 180 K HN 0.106 nan 8.250 nan 0.000 0.523 181 R N 0.453 120.955 120.500 0.005 0.000 2.778 181 R HA 0.316 4.569 4.340 -0.146 0.000 0.277 181 R C 0.370 176.755 176.300 0.142 0.000 0.977 181 R CA -0.597 55.546 56.100 0.072 0.000 0.950 181 R CB 1.415 31.778 30.300 0.104 0.000 1.165 181 R HN -0.031 nan 8.270 nan 0.000 0.474 182 R N 0.753 121.306 120.500 0.088 0.000 2.075 182 R HA -0.039 4.214 4.340 -0.146 0.000 0.232 182 R C -0.152 176.165 176.300 0.027 0.000 1.126 182 R CA 1.465 57.600 56.100 0.059 0.000 0.963 182 R CB 0.482 30.787 30.300 0.007 0.000 0.858 182 R HN 0.607 nan 8.270 nan 0.000 0.435 183 E N -0.946 119.254 120.200 0.000 0.000 2.343 183 E HA 0.349 4.612 4.350 -0.146 0.000 0.270 183 E C -1.447 175.103 176.600 -0.083 0.000 0.895 183 E CA -0.835 55.437 56.400 -0.213 0.000 0.767 183 E CB 2.061 31.640 29.700 -0.201 0.000 1.248 183 E HN 0.086 nan 8.360 nan 0.000 0.440 184 F N -2.068 117.809 119.950 -0.123 0.000 2.693 184 F HA 0.384 4.823 4.527 -0.146 0.000 0.309 184 F C -0.577 175.130 175.800 -0.156 0.000 1.129 184 F CA -1.249 56.676 58.000 -0.126 0.000 0.948 184 F CB 0.689 39.649 39.000 -0.067 0.000 1.315 184 F HN 0.294 nan 8.300 nan 0.000 0.447 185 H N 1.347 120.502 119.070 0.142 0.000 2.764 185 H HA 0.396 4.864 4.556 -0.146 0.000 0.341 185 H C 0.759 176.114 175.328 0.046 0.000 1.072 185 H CA 0.706 56.782 56.048 0.046 0.000 1.444 185 H CB 1.918 31.694 29.762 0.023 0.000 1.458 185 H HN 0.954 nan 8.280 nan 0.000 0.572 186 A N 3.827 126.642 122.820 -0.008 0.000 1.898 186 A HA -0.144 4.089 4.320 -0.146 0.000 0.216 186 A C 2.134 179.540 177.584 -0.298 0.000 1.181 186 A CA 1.358 53.292 52.037 -0.171 0.000 0.620 186 A CB -0.195 18.536 19.000 -0.448 0.000 0.819 186 A HN 0.799 nan 8.150 nan 0.000 0.442 187 E N -0.427 119.467 120.200 -0.509 0.000 2.072 187 E HA -0.124 4.139 4.350 -0.146 0.000 0.191 187 E C -0.662 175.895 176.600 -0.072 0.000 0.985 187 E CA 1.320 57.405 56.400 -0.526 0.000 0.801 187 E CB -0.859 28.479 29.700 -0.604 0.000 0.750 187 E HN 0.472 nan 8.360 nan 0.000 0.452 188 P HA -0.129 nan 4.420 nan 0.000 0.219 188 P C 1.285 178.688 177.300 0.172 0.000 1.146 188 P CA 0.871 64.041 63.100 0.117 0.000 0.808 188 P CB 0.108 31.877 31.700 0.116 0.000 0.779 189 V N 0.348 120.333 119.914 0.119 0.000 2.307 189 V HA -0.216 3.817 4.120 -0.146 0.000 0.245 189 V C 1.964 178.181 176.094 0.205 0.000 1.045 189 V CA 2.084 64.452 62.300 0.114 0.000 1.024 189 V CB -1.135 30.721 31.823 0.054 0.000 0.651 189 V HN 0.106 nan 8.190 nan 0.000 0.449 190 D N 0.007 120.525 120.400 0.197 0.000 2.178 190 D HA -0.106 4.447 4.640 -0.146 0.000 0.202 190 D C 2.187 178.630 176.300 0.238 0.000 0.974 190 D CA 1.039 55.178 54.000 0.232 0.000 0.841 190 D CB -0.173 40.807 40.800 0.300 0.000 0.953 190 D HN 0.308 nan 8.370 nan 0.000 0.478 191 V N 0.993 121.061 119.914 0.256 0.000 2.343 191 V HA -0.207 3.825 4.120 -0.146 0.000 0.247 191 V C 2.199 178.463 176.094 0.283 0.000 1.051 191 V CA 1.330 63.777 62.300 0.245 0.000 1.036 191 V CB -0.444 31.514 31.823 0.225 0.000 0.654 191 V HN 0.391 nan 8.190 nan 0.000 0.451 192 W N 1.731 123.115 121.300 0.141 0.000 2.333 192 W HA -0.269 4.303 4.660 -0.146 0.000 0.316 192 W C 2.833 179.449 176.519 0.162 0.000 1.215 192 W CA 2.849 60.283 57.345 0.147 0.000 1.278 192 W CB -0.744 28.786 29.460 0.117 0.000 1.154 192 W HN 0.510 nan 8.180 nan 0.000 0.486 193 S N 0.317 116.300 115.700 0.472 0.000 2.383 193 S HA -0.257 4.126 4.470 -0.146 0.000 0.229 193 S C 2.014 176.761 174.600 0.244 0.000 1.030 193 S CA 1.683 60.111 58.200 0.380 0.000 1.002 193 S CB -1.391 61.998 63.200 0.315 0.000 0.829 193 S HN 0.301 nan 8.310 nan 0.000 0.467 194 C N 2.003 121.426 119.300 0.205 0.000 2.425 194 C HA 0.092 4.465 4.460 -0.146 0.000 0.277 194 C C 3.085 178.246 174.990 0.286 0.000 1.280 194 C CA 0.447 59.605 59.018 0.232 0.000 1.744 194 C CB -1.964 25.901 27.740 0.208 0.000 1.989 194 C HN 0.786 nan 8.230 nan 0.000 0.491 195 G N 0.598 109.482 108.800 0.141 0.000 2.422 195 G HA2 -0.131 3.742 3.960 -0.146 0.000 0.218 195 G HA3 -0.131 3.742 3.960 -0.146 0.000 0.218 195 G C 1.381 176.189 174.900 -0.152 0.000 1.146 195 G CA 0.674 45.748 45.100 -0.042 0.000 0.769 195 G HN 0.408 nan 8.290 nan 0.000 0.547 196 I N 0.829 121.313 120.570 -0.142 0.000 2.353 196 I HA -0.065 4.017 4.170 -0.146 0.000 0.248 196 I C 2.911 179.006 176.117 -0.037 0.000 1.119 196 I CA 0.572 61.762 61.300 -0.184 0.000 1.417 196 I CB -1.031 36.893 38.000 -0.128 0.000 1.078 196 I HN 0.023 nan 8.210 nan 0.000 0.421 197 V N 0.988 120.986 119.914 0.140 0.000 2.295 197 V HA -0.264 3.769 4.120 -0.146 0.000 0.246 197 V C 2.567 178.701 176.094 0.067 0.000 1.049 197 V CA 1.451 63.844 62.300 0.156 0.000 1.024 197 V CB -0.633 31.288 31.823 0.163 0.000 0.648 197 V HN 0.303 nan 8.190 nan 0.000 0.447 198 L N 0.060 121.317 121.223 0.056 0.000 2.012 198 L HA -0.164 4.089 4.340 -0.146 0.000 0.210 198 L C 2.475 179.239 176.870 -0.178 0.000 1.073 198 L CA 2.549 57.342 54.840 -0.079 0.000 0.748 198 L CB -1.205 40.669 42.059 -0.309 0.000 0.891 198 L HN 0.370 nan 8.230 nan 0.000 0.431 199 T N 0.048 114.470 114.554 -0.220 0.000 2.665 199 T HA -0.231 4.032 4.350 -0.146 0.000 0.268 199 T C 1.914 176.440 174.700 -0.291 0.000 1.035 199 T CA 1.639 63.559 62.100 -0.299 0.000 1.151 199 T CB -0.667 67.956 68.868 -0.408 0.000 0.862 199 T HN 0.549 nan 8.240 nan 0.000 0.438 200 A N 1.494 124.175 122.820 -0.231 0.000 1.883 200 A HA -0.103 4.130 4.320 -0.146 0.000 0.217 200 A C 2.371 179.866 177.584 -0.149 0.000 1.186 200 A CA 1.763 53.687 52.037 -0.188 0.000 0.624 200 A CB -0.732 18.212 19.000 -0.093 0.000 0.822 200 A HN 0.482 nan 8.150 nan 0.000 0.444 201 M N -0.919 118.625 119.600 -0.093 0.000 2.213 201 M HA -0.057 4.336 4.480 -0.146 0.000 0.263 201 M C 1.764 178.020 176.300 -0.073 0.000 1.062 201 M CA 1.233 56.504 55.300 -0.048 0.000 1.105 201 M CB -0.358 32.269 32.600 0.045 0.000 1.385 201 M HN 0.349 nan 8.290 nan 0.000 0.417 202 L N -1.271 119.875 121.223 -0.129 0.000 2.529 202 L HA 0.103 4.356 4.340 -0.146 0.000 0.223 202 L C 2.002 178.775 176.870 -0.161 0.000 1.113 202 L CA 0.204 54.958 54.840 -0.144 0.000 0.861 202 L CB -0.179 41.755 42.059 -0.209 0.000 1.012 202 L HN 0.223 nan 8.230 nan 0.000 0.461 203 A N -1.348 121.353 122.820 -0.198 0.000 2.377 203 A HA 0.444 4.676 4.320 -0.146 0.000 0.209 203 A C 1.531 178.990 177.584 -0.208 0.000 1.359 203 A CA 0.572 52.475 52.037 -0.223 0.000 1.026 203 A CB 0.406 19.210 19.000 -0.326 0.000 1.224 203 A HN 0.299 nan 8.150 nan 0.000 0.528 204 G N 0.587 109.268 108.800 -0.198 0.000 2.179 204 G HA2 -0.224 3.649 3.960 -0.146 0.000 0.257 204 G HA3 -0.224 3.649 3.960 -0.146 0.000 0.257 204 G C -0.163 174.613 174.900 -0.207 0.000 1.010 204 G CA 0.972 45.958 45.100 -0.190 0.000 0.736 204 G HN 1.401 nan 8.290 nan 0.000 0.513 205 E N -1.273 118.776 120.200 -0.252 0.000 2.375 205 E HA 0.651 4.913 4.350 -0.146 0.000 0.280 205 E C -1.050 175.334 176.600 -0.360 0.000 0.972 205 E CA -1.452 54.788 56.400 -0.268 0.000 0.782 205 E CB 0.974 30.517 29.700 -0.261 0.000 1.229 205 E HN 0.020 nan 8.360 nan 0.000 0.439 206 L N 3.222 124.237 121.223 -0.348 0.000 2.326 206 L HA 0.302 4.555 4.340 -0.146 0.000 0.278 206 L C -1.213 175.309 176.870 -0.580 0.000 1.092 206 L CA -2.399 52.154 54.840 -0.480 0.000 0.810 206 L CB 0.349 42.162 42.059 -0.409 0.000 1.153 206 L HN 0.669 nan 8.230 nan 0.000 0.439 207 P HA -0.046 nan 4.420 nan 0.000 0.222 207 P C -0.838 176.193 177.300 -0.448 0.000 1.153 207 P CA 0.855 63.403 63.100 -0.921 0.000 0.798 207 P CB 0.267 31.055 31.700 -1.520 0.000 0.796 208 W N -2.375 118.869 121.300 -0.092 0.000 3.066 208 W HA 0.412 4.985 4.660 -0.146 0.000 0.330 208 W C 0.041 176.522 176.519 -0.064 0.000 1.253 208 W CA -0.836 56.495 57.345 -0.024 0.000 1.187 208 W CB -0.464 29.043 29.460 0.079 0.000 1.434 208 W HN -0.442 nan 8.180 nan 0.000 0.572 209 D N 0.585 121.128 120.400 0.239 0.000 2.178 209 D HA -0.083 4.470 4.640 -0.146 0.000 0.202 209 D C 0.302 176.702 176.300 0.167 0.000 0.974 209 D CA 1.674 55.752 54.000 0.130 0.000 0.841 209 D CB 0.321 41.175 40.800 0.090 0.000 0.953 209 D HN 0.538 nan 8.370 nan 0.000 0.478 210 Q N -1.556 118.385 119.800 0.234 0.000 2.617 210 Q HA 0.305 4.558 4.340 -0.146 0.000 0.270 210 Q C -3.100 172.772 176.000 -0.213 0.000 0.967 210 Q CA -1.478 54.377 55.803 0.086 0.000 0.887 210 Q CB 1.889 30.620 28.738 -0.011 0.000 1.516 210 Q HN -0.220 nan 8.270 nan 0.000 0.395 211 P HA 0.070 nan 4.420 nan 0.000 0.219 211 P C -0.803 175.979 177.300 -0.864 0.000 1.832 211 P CA 0.131 62.390 63.100 -1.403 0.000 1.014 211 P CB 0.146 30.982 31.700 -1.440 0.000 1.939 212 S N -0.077 115.398 115.700 -0.375 0.000 2.607 212 S HA 0.385 4.768 4.470 -0.146 0.000 0.303 212 S C 0.778 175.421 174.600 0.071 0.000 1.086 212 S CA -0.606 57.521 58.200 -0.121 0.000 0.995 212 S CB 1.350 64.494 63.200 -0.092 0.000 1.084 212 S HN -0.088 nan 8.310 nan 0.000 0.507 213 D N 1.753 122.190 120.400 0.062 0.000 2.182 213 D HA -0.100 4.453 4.640 -0.146 0.000 0.201 213 D C 1.968 178.295 176.300 0.046 0.000 0.986 213 D CA 1.906 55.943 54.000 0.061 0.000 0.847 213 D CB -0.471 40.344 40.800 0.025 0.000 0.942 213 D HN 0.707 nan 8.370 nan 0.000 0.467 214 S N -1.010 114.708 115.700 0.031 0.000 2.603 214 S HA -0.044 4.339 4.470 -0.146 0.000 0.229 214 S C 0.949 175.577 174.600 0.046 0.000 0.972 214 S CA -0.420 57.798 58.200 0.029 0.000 0.935 214 S CB -0.513 62.696 63.200 0.015 0.000 0.769 214 S HN 0.247 nan 8.310 nan 0.000 0.536 215 C N 2.274 121.616 119.300 0.071 0.000 2.251 215 C HA 0.514 4.887 4.460 -0.146 0.000 0.323 215 C C 1.646 176.715 174.990 0.131 0.000 1.241 215 C CA -0.630 58.448 59.018 0.101 0.000 1.601 215 C CB 0.417 28.221 27.740 0.107 0.000 2.251 215 C HN 0.627 nan 8.230 nan 0.000 0.488 216 Q N 2.897 122.766 119.800 0.114 0.000 2.112 216 Q HA -0.181 4.071 4.340 -0.146 0.000 0.206 216 Q C 1.634 177.732 176.000 0.162 0.000 0.987 216 Q CA 2.349 58.219 55.803 0.111 0.000 0.858 216 Q CB 0.069 28.862 28.738 0.092 0.000 0.905 216 Q HN 0.887 nan 8.270 nan 0.000 0.420 217 E N -1.398 118.941 120.200 0.233 0.000 2.152 217 E HA -0.122 4.141 4.350 -0.146 0.000 0.192 217 E C 1.492 178.393 176.600 0.501 0.000 0.983 217 E CA 0.947 57.554 56.400 0.346 0.000 0.818 217 E CB -0.418 29.500 29.700 0.364 0.000 0.758 217 E HN 0.448 nan 8.360 nan 0.000 0.467 218 Y N 1.108 121.539 120.300 0.219 0.000 2.200 218 Y HA -0.172 4.291 4.550 -0.145 0.000 0.290 218 Y C 2.187 178.110 175.900 0.038 0.000 1.137 218 Y CA 1.405 59.454 58.100 -0.085 0.000 1.163 218 Y CB -0.386 37.775 38.460 -0.497 0.000 0.988 218 Y HN -0.056 nan 8.280 nan 0.000 0.518 219 S N 0.316 115.980 115.700 -0.060 0.000 2.370 219 S HA -0.206 4.177 4.470 -0.146 0.000 0.226 219 S C 1.563 176.120 174.600 -0.071 0.000 1.033 219 S CA 1.484 59.608 58.200 -0.127 0.000 1.011 219 S CB -0.442 62.739 63.200 -0.031 0.000 0.852 219 S HN 0.521 nan 8.310 nan 0.000 0.457 220 D N 0.470 120.905 120.400 0.058 0.000 2.123 220 D HA -0.130 4.422 4.640 -0.146 0.000 0.196 220 D C 1.435 177.792 176.300 0.095 0.000 0.992 220 D CA 0.760 54.812 54.000 0.088 0.000 0.833 220 D CB -0.345 40.553 40.800 0.164 0.000 0.954 220 D HN 0.568 nan 8.370 nan 0.000 0.455 221 W N 1.900 123.193 121.300 -0.012 0.000 2.354 221 W HA -0.181 4.393 4.660 -0.145 0.000 0.315 221 W C 1.666 178.040 176.519 -0.241 0.000 1.206 221 W CA 1.012 58.286 57.345 -0.119 0.000 1.290 221 W CB -0.048 29.486 29.460 0.122 0.000 1.152 221 W HN -0.040 nan 8.180 nan 0.000 0.489 222 K N 0.327 120.498 120.400 -0.382 0.000 2.209 222 K HA -0.185 4.048 4.320 -0.146 0.000 0.204 222 K C 1.493 177.889 176.600 -0.340 0.000 1.048 222 K CA 1.538 57.543 56.287 -0.470 0.000 0.940 222 K CB -0.307 31.923 32.500 -0.449 0.000 0.729 222 K HN 0.310 nan 8.250 nan 0.000 0.451 223 E N 0.593 120.651 120.200 -0.238 0.000 2.489 223 E HA -0.003 4.259 4.350 -0.146 0.000 0.193 223 E C -0.459 176.040 176.600 -0.167 0.000 1.057 223 E CA 0.021 56.324 56.400 -0.160 0.000 0.866 223 E CB 0.177 29.829 29.700 -0.080 0.000 0.916 223 E HN 0.136 nan 8.360 nan 0.000 0.500 224 K N 0.338 120.571 120.400 -0.279 0.000 3.251 224 K HA -0.190 4.043 4.320 -0.146 0.000 0.282 224 K C -0.588 175.924 176.600 -0.147 0.000 1.201 224 K CA 0.488 56.609 56.287 -0.276 0.000 0.827 224 K CB -1.423 30.946 32.500 -0.217 0.000 1.286 224 K HN 0.033 nan 8.250 nan 0.000 0.503 225 K N 1.388 121.690 120.400 -0.163 0.000 2.502 225 K HA 0.031 4.263 4.320 -0.146 0.000 0.244 225 K C 1.146 177.526 176.600 -0.366 0.000 1.249 225 K CA 0.397 56.474 56.287 -0.350 0.000 1.193 225 K CB 0.052 32.313 32.500 -0.398 0.000 1.674 225 K HN 0.287 nan 8.250 nan 0.000 0.302 226 T N -2.586 111.902 114.554 -0.110 0.000 3.148 226 T HA -0.086 4.176 4.350 -0.146 0.000 0.253 226 T C 1.474 176.271 174.700 0.162 0.000 1.134 226 T CA 0.032 62.209 62.100 0.128 0.000 1.051 226 T CB -0.421 68.549 68.868 0.170 0.000 0.959 226 T HN 0.531 nan 8.240 nan 0.000 0.525 227 Y N 1.057 121.463 120.300 0.176 0.000 2.616 227 Y HA 0.480 4.943 4.550 -0.145 0.000 0.296 227 Y C 0.532 176.511 175.900 0.132 0.000 1.154 227 Y CA -1.006 57.170 58.100 0.127 0.000 1.325 227 Y CB -0.922 37.586 38.460 0.081 0.000 1.007 227 Y HN 0.160 nan 8.280 nan 0.000 0.542 228 L N 0.991 122.157 121.223 -0.096 0.000 2.416 228 L HA 0.300 4.552 4.340 -0.146 0.000 0.262 228 L C 0.057 176.938 176.870 0.019 0.000 1.093 228 L CA -1.056 53.790 54.840 0.009 0.000 0.801 228 L CB 0.376 42.405 42.059 -0.051 0.000 1.191 228 L HN 0.036 nan 8.230 nan 0.000 0.459 229 N N 1.769 120.426 118.700 -0.071 0.000 2.525 229 N HA 0.151 4.803 4.740 -0.146 0.000 0.271 229 N C -1.712 173.518 175.510 -0.467 0.000 1.194 229 N CA -1.268 51.646 53.050 -0.227 0.000 0.964 229 N CB 1.003 39.385 38.487 -0.174 0.000 1.126 229 N HN 0.400 nan 8.380 nan 0.000 0.452 230 P HA 0.030 nan 4.420 nan 0.000 0.245 230 P C 0.653 177.588 177.300 -0.609 0.000 1.206 230 P CA 0.592 63.232 63.100 -0.766 0.000 0.781 230 P CB 0.093 31.210 31.700 -0.973 0.000 0.994 231 W N 2.785 124.018 121.300 -0.111 0.000 2.374 231 W HA -0.082 4.490 4.660 -0.146 0.000 0.288 231 W C 2.336 178.830 176.519 -0.043 0.000 1.218 231 W CA 0.823 58.123 57.345 -0.076 0.000 1.245 231 W CB -0.827 28.652 29.460 0.031 0.000 1.126 231 W HN 0.044 nan 8.180 nan 0.000 0.545 232 K N 1.210 121.676 120.400 0.109 0.000 2.283 232 K HA -0.050 4.183 4.320 -0.146 0.000 0.202 232 K C 1.382 177.996 176.600 0.024 0.000 1.048 232 K CA 1.230 57.569 56.287 0.086 0.000 0.948 232 K CB -0.457 32.094 32.500 0.084 0.000 0.742 232 K HN 0.114 nan 8.250 nan 0.000 0.458 233 K N 0.763 121.140 120.400 -0.038 0.000 2.525 233 K HA 0.153 4.386 4.320 -0.146 0.000 0.192 233 K C 0.192 176.754 176.600 -0.062 0.000 1.029 233 K CA 0.288 56.538 56.287 -0.062 0.000 1.029 233 K CB 0.049 32.482 32.500 -0.111 0.000 0.814 233 K HN 0.210 nan 8.250 nan 0.000 0.503 234 I N 1.271 121.816 120.570 -0.040 0.000 2.377 234 I HA 0.079 4.162 4.170 -0.146 0.000 0.293 234 I C -0.106 175.987 176.117 -0.040 0.000 0.987 234 I CA -1.047 60.213 61.300 -0.066 0.000 1.185 234 I CB 1.528 39.487 38.000 -0.069 0.000 1.341 234 I HN -0.034 nan 8.210 nan 0.000 0.455 235 D N 3.090 123.445 120.400 -0.076 0.000 2.382 235 D HA -0.017 4.536 4.640 -0.146 0.000 0.240 235 D C 1.396 177.670 176.300 -0.043 0.000 1.146 235 D CA 0.242 54.217 54.000 -0.042 0.000 0.897 235 D CB 1.145 41.926 40.800 -0.033 0.000 1.197 235 D HN 0.594 nan 8.370 nan 0.000 0.432 236 S N 2.246 117.950 115.700 0.006 0.000 2.383 236 S HA -0.264 4.119 4.470 -0.146 0.000 0.229 236 S C 1.970 176.580 174.600 0.017 0.000 1.030 236 S CA 1.104 59.321 58.200 0.028 0.000 1.002 236 S CB -0.672 62.552 63.200 0.041 0.000 0.829 236 S HN 0.549 nan 8.310 nan 0.000 0.467 237 A N 3.436 126.264 122.820 0.014 0.000 1.841 237 A HA 0.091 4.324 4.320 -0.146 0.000 0.214 237 A C 0.484 178.011 177.584 -0.094 0.000 1.195 237 A CA 1.390 53.462 52.037 0.059 0.000 0.611 237 A CB -1.726 17.406 19.000 0.221 0.000 0.835 237 A HN 0.606 nan 8.150 nan 0.000 0.443 238 P HA -0.142 nan 4.420 nan 0.000 0.218 238 P C 1.741 178.805 177.300 -0.394 0.000 1.149 238 P CA 0.792 63.336 63.100 -0.925 0.000 0.817 238 P CB -0.164 30.630 31.700 -1.511 0.000 0.785 239 L N -0.624 120.481 121.223 -0.198 0.000 2.083 239 L HA -0.128 4.125 4.340 -0.146 0.000 0.209 239 L C 2.431 179.380 176.870 0.132 0.000 1.083 239 L CA 1.656 56.488 54.840 -0.014 0.000 0.752 239 L CB -0.813 41.297 42.059 0.086 0.000 0.899 239 L HN -0.046 nan 8.230 nan 0.000 0.433 240 A N -0.201 122.698 122.820 0.131 0.000 1.933 240 A HA -0.258 3.974 4.320 -0.146 0.000 0.218 240 A C 2.103 179.776 177.584 0.149 0.000 1.175 240 A CA 1.741 53.879 52.037 0.168 0.000 0.628 240 A CB -0.642 18.416 19.000 0.096 0.000 0.814 240 A HN 0.440 nan 8.150 nan 0.000 0.444 241 L N -0.301 120.975 121.223 0.088 0.000 2.056 241 L HA -0.052 4.201 4.340 -0.146 0.000 0.207 241 L C 2.182 179.088 176.870 0.059 0.000 1.078 241 L CA 1.641 56.539 54.840 0.097 0.000 0.749 241 L CB -0.549 41.581 42.059 0.118 0.000 0.901 241 L HN 0.380 nan 8.230 nan 0.000 0.433 242 L N -1.081 120.132 121.223 -0.018 0.000 2.131 242 L HA -0.210 4.043 4.340 -0.146 0.000 0.210 242 L C 2.594 179.511 176.870 0.078 0.000 1.092 242 L CA 0.857 55.661 54.840 -0.059 0.000 0.759 242 L CB -0.885 41.079 42.059 -0.158 0.000 0.903 242 L HN 0.426 nan 8.230 nan 0.000 0.435 243 H N 0.450 119.616 119.070 0.160 0.000 2.456 243 H HA -0.106 4.363 4.556 -0.145 0.000 0.296 243 H C 2.029 177.413 175.328 0.094 0.000 1.079 243 H CA 1.211 57.335 56.048 0.127 0.000 1.322 243 H CB 0.264 30.002 29.762 -0.040 0.000 1.388 243 H HN 0.381 nan 8.280 nan 0.000 0.538 244 K N -0.055 120.463 120.400 0.196 0.000 2.186 244 K HA 0.052 4.285 4.320 -0.146 0.000 0.202 244 K C 2.140 178.828 176.600 0.146 0.000 1.052 244 K CA 0.424 56.799 56.287 0.147 0.000 0.965 244 K CB 0.510 33.085 32.500 0.125 0.000 0.746 244 K HN 0.174 nan 8.250 nan 0.000 0.457 245 I N 0.916 121.559 120.570 0.121 0.000 2.400 245 I HA -0.128 3.954 4.170 -0.146 0.000 0.248 245 I C 1.082 177.228 176.117 0.048 0.000 1.109 245 I CA 0.779 62.136 61.300 0.095 0.000 1.425 245 I CB 0.166 38.191 38.000 0.042 0.000 1.094 245 I HN 0.015 nan 8.210 nan 0.000 0.425 246 L N 2.225 123.434 121.223 -0.024 0.000 2.934 246 L HA 0.202 4.454 4.340 -0.146 0.000 0.233 246 L C -0.504 176.631 176.870 0.441 0.000 1.358 246 L CA -0.313 54.407 54.840 -0.200 0.000 1.233 246 L CB -0.223 41.639 42.059 -0.328 0.000 1.594 246 L HN -0.050 nan 8.230 nan 0.000 0.439 247 V N 0.404 120.599 119.914 0.470 0.000 2.407 247 V HA 0.042 4.075 4.120 -0.146 0.000 0.278 247 V C 1.270 177.679 176.094 0.524 0.000 1.037 247 V CA -0.333 62.212 62.300 0.408 0.000 0.900 247 V CB 1.924 33.896 31.823 0.248 0.000 0.983 247 V HN 0.490 nan 8.190 nan 0.000 0.459 248 E N 4.838 125.278 120.200 0.401 0.000 2.077 248 E HA -0.199 4.063 4.350 -0.146 0.000 0.193 248 E C 1.184 177.870 176.600 0.145 0.000 0.989 248 E CA 1.203 57.774 56.400 0.285 0.000 0.800 248 E CB 0.030 29.853 29.700 0.205 0.000 0.746 248 E HN 0.719 nan 8.360 nan 0.000 0.452 249 N N 0.859 119.638 118.700 0.132 0.000 2.405 249 N HA 0.027 4.679 4.740 -0.146 0.000 0.260 249 N C -1.876 173.703 175.510 0.114 0.000 1.152 249 N CA -1.915 51.190 53.050 0.092 0.000 0.948 249 N CB 1.294 39.825 38.487 0.073 0.000 1.111 249 N HN 0.028 nan 8.380 nan 0.000 0.485 250 P HA -0.058 nan 4.420 nan 0.000 0.221 250 P C 0.662 178.024 177.300 0.103 0.000 1.150 250 P CA 0.882 64.053 63.100 0.118 0.000 0.800 250 P CB 0.322 32.085 31.700 0.105 0.000 0.787 251 S N 0.119 115.873 115.700 0.089 0.000 2.453 251 S HA 0.048 4.430 4.470 -0.146 0.000 0.231 251 S C 2.073 176.705 174.600 0.054 0.000 1.005 251 S CA 1.075 59.311 58.200 0.059 0.000 0.949 251 S CB -0.543 62.695 63.200 0.063 0.000 0.774 251 S HN 0.223 nan 8.310 nan 0.000 0.510 252 A N 1.097 123.959 122.820 0.071 0.000 2.147 252 A HA 0.234 4.466 4.320 -0.146 0.000 0.211 252 A C 1.107 178.746 177.584 0.092 0.000 1.160 252 A CA -0.214 51.864 52.037 0.070 0.000 0.781 252 A CB -0.126 18.914 19.000 0.066 0.000 0.842 252 A HN 0.346 nan 8.150 nan 0.000 0.475 253 R N 0.467 121.040 120.500 0.122 0.000 2.640 253 R HA 0.195 4.448 4.340 -0.146 0.000 0.270 253 R C -0.021 176.352 176.300 0.121 0.000 1.024 253 R CA -0.146 56.047 56.100 0.155 0.000 1.085 253 R CB 0.111 30.539 30.300 0.213 0.000 0.963 253 R HN 0.445 nan 8.270 nan 0.000 0.426 254 I N 3.469 124.113 120.570 0.124 0.000 2.815 254 I HA -0.077 4.005 4.170 -0.146 0.000 0.291 254 I C 0.467 176.644 176.117 0.100 0.000 1.209 254 I CA 0.597 61.958 61.300 0.102 0.000 1.431 254 I CB 0.751 38.816 38.000 0.108 0.000 1.351 254 I HN 0.820 nan 8.210 nan 0.000 0.585 255 T N 4.233 118.831 114.554 0.073 0.000 2.881 255 T HA 0.366 4.628 4.350 -0.146 0.000 0.278 255 T C 1.318 176.054 174.700 0.061 0.000 0.982 255 T CA -0.690 61.451 62.100 0.068 0.000 0.989 255 T CB 1.372 70.266 68.868 0.045 0.000 1.058 255 T HN 0.531 nan 8.240 nan 0.000 0.529 256 I N 0.872 121.481 120.570 0.065 0.000 2.226 256 I HA -0.030 4.053 4.170 -0.146 0.000 0.245 256 I C -0.724 175.384 176.117 -0.016 0.000 1.100 256 I CA 0.737 62.054 61.300 0.030 0.000 1.374 256 I CB -1.355 36.672 38.000 0.046 0.000 1.057 256 I HN 0.504 nan 8.210 nan 0.000 0.413 257 P HA -0.183 nan 4.420 nan 0.000 0.216 257 P C 0.971 178.255 177.300 -0.027 0.000 1.154 257 P CA 1.579 64.673 63.100 -0.010 0.000 0.865 257 P CB -0.023 31.684 31.700 0.012 0.000 0.789 258 D N -1.391 119.004 120.400 -0.008 0.000 2.194 258 D HA -0.013 4.540 4.640 -0.146 0.000 0.204 258 D C 1.989 178.277 176.300 -0.019 0.000 0.964 258 D CA 0.614 54.614 54.000 -0.000 0.000 0.846 258 D CB -0.520 40.296 40.800 0.027 0.000 0.962 258 D HN 0.180 nan 8.370 nan 0.000 0.490 259 I N 0.908 121.456 120.570 -0.038 0.000 2.208 259 I HA -0.277 3.806 4.170 -0.146 0.000 0.245 259 I C 2.062 177.953 176.117 -0.377 0.000 1.097 259 I CA 1.212 62.463 61.300 -0.082 0.000 1.363 259 I CB -0.121 37.873 38.000 -0.009 0.000 1.051 259 I HN -0.088 nan 8.210 nan 0.000 0.413 260 K N 0.697 120.822 120.400 -0.459 0.000 2.362 260 K HA -0.123 4.110 4.320 -0.146 0.000 0.200 260 K C 1.589 178.093 176.600 -0.160 0.000 1.046 260 K CA 0.919 56.866 56.287 -0.566 0.000 0.952 260 K CB 0.037 32.375 32.500 -0.270 0.000 0.753 260 K HN 0.311 nan 8.250 nan 0.000 0.466 261 K N 0.587 120.945 120.400 -0.070 0.000 2.374 261 K HA 0.012 4.244 4.320 -0.146 0.000 0.196 261 K C -0.083 176.562 176.600 0.075 0.000 1.023 261 K CA -0.089 56.213 56.287 0.024 0.000 1.103 261 K CB 0.300 32.812 32.500 0.020 0.000 0.848 261 K HN 0.130 nan 8.250 nan 0.000 0.528 262 D N 0.732 121.190 120.400 0.098 0.000 2.362 262 D HA -0.013 4.539 4.640 -0.146 0.000 0.242 262 D C 1.156 177.593 176.300 0.228 0.000 1.132 262 D CA -0.075 54.029 54.000 0.173 0.000 0.907 262 D CB 1.038 41.975 40.800 0.228 0.000 1.195 262 D HN -0.082 nan 8.370 nan 0.000 0.429 263 R N 2.463 123.089 120.500 0.210 0.000 2.066 263 R HA -0.111 4.142 4.340 -0.146 0.000 0.232 263 R C 1.753 178.195 176.300 0.236 0.000 1.131 263 R CA 1.178 57.392 56.100 0.190 0.000 0.955 263 R CB -0.381 30.014 30.300 0.158 0.000 0.851 263 R HN 0.774 nan 8.270 nan 0.000 0.432 264 W N 0.436 121.812 121.300 0.126 0.000 2.358 264 W HA -0.261 4.311 4.660 -0.146 0.000 0.303 264 W C 1.837 178.460 176.519 0.173 0.000 1.208 264 W CA 1.703 59.115 57.345 0.112 0.000 1.274 264 W CB -0.688 28.814 29.460 0.071 0.000 1.138 264 W HN 0.184 nan 8.180 nan 0.000 0.515 265 Y N 1.415 121.775 120.300 0.099 0.000 2.193 265 Y HA -0.267 4.195 4.550 -0.146 0.000 0.285 265 Y C 1.831 177.737 175.900 0.010 0.000 1.166 265 Y CA 2.359 60.482 58.100 0.038 0.000 1.181 265 Y CB -0.547 38.066 38.460 0.255 0.000 0.976 265 Y HN -0.070 nan 8.280 nan 0.000 0.520 266 N N 0.580 119.371 118.700 0.152 0.000 2.268 266 N HA 0.003 4.656 4.740 -0.146 0.000 0.204 266 N C -0.325 175.167 175.510 -0.030 0.000 1.124 266 N CA 0.120 53.208 53.050 0.063 0.000 0.838 266 N CB 0.141 38.700 38.487 0.121 0.000 0.994 266 N HN 0.280 nan 8.380 nan 0.000 0.489 267 K N 2.348 122.674 120.400 -0.123 0.000 2.297 267 K HA 0.248 4.481 4.320 -0.146 0.000 0.286 267 K C -2.641 173.881 176.600 -0.129 0.000 1.053 267 K CA -1.497 54.727 56.287 -0.105 0.000 0.940 267 K CB 0.890 33.332 32.500 -0.098 0.000 1.019 267 K HN -0.194 nan 8.250 nan 0.000 0.475 268 P HA 0.058 nan 4.420 nan 0.000 0.276 268 P C -0.471 176.792 177.300 -0.062 0.000 1.253 268 P CA -0.006 63.057 63.100 -0.063 0.000 0.766 268 P CB 0.708 32.387 31.700 -0.034 0.000 0.845 269 L N 1.781 122.955 121.223 -0.082 0.000 2.815 269 L HA 0.301 4.553 4.340 -0.146 0.000 0.241 269 L C 0.782 177.616 176.870 -0.061 0.000 1.047 269 L CA 0.166 54.966 54.840 -0.068 0.000 0.939 269 L CB 0.294 42.292 42.059 -0.102 0.000 1.490 269 L HN 0.225 nan 8.230 nan 0.000 0.510 270 K N 1.295 121.650 120.400 -0.076 0.000 2.397 270 K HA 0.400 4.633 4.320 -0.146 0.000 0.253 270 K C -0.789 175.777 176.600 -0.058 0.000 0.932 270 K CA -0.569 55.674 56.287 -0.073 0.000 0.795 270 K CB 1.851 34.288 32.500 -0.106 0.000 1.159 270 K HN -0.183 nan 8.250 nan 0.000 0.424 271 K N 1.425 121.796 120.400 -0.048 0.000 2.098 271 K HA 0.277 4.510 4.320 -0.146 0.000 0.244 271 K C 0.668 177.243 176.600 -0.042 0.000 1.014 271 K CA -0.652 55.612 56.287 -0.039 0.000 0.917 271 K CB 0.828 33.310 32.500 -0.029 0.000 1.072 271 K HN 0.818 nan 8.250 nan 0.000 0.477 272 G N 0.165 108.944 108.800 -0.034 0.000 2.680 272 G HA2 0.184 4.057 3.960 -0.146 0.000 0.274 272 G HA3 0.184 4.057 3.960 -0.146 0.000 0.274 272 G C -0.385 174.494 174.900 -0.035 0.000 1.292 272 G CA -0.262 44.818 45.100 -0.033 0.000 1.007 272 G HN 0.627 nan 8.290 nan 0.000 0.578 273 A N -0.480 122.322 122.820 -0.031 0.000 2.388 273 A HA 0.412 4.645 4.320 -0.146 0.000 0.257 273 A C 0.938 178.511 177.584 -0.020 0.000 1.095 273 A CA -0.345 51.675 52.037 -0.028 0.000 0.791 273 A CB 0.196 19.182 19.000 -0.022 0.000 1.029 273 A HN 0.735 nan 8.150 nan 0.000 0.489 274 K N 2.365 122.754 120.400 -0.018 0.000 2.216 274 K HA -0.135 4.097 4.320 -0.146 0.000 0.252 274 K C 0.466 177.061 176.600 -0.009 0.000 1.335 274 K CA 0.884 57.163 56.287 -0.012 0.000 1.323 274 K CB -0.555 31.940 32.500 -0.009 0.000 0.776 274 K HN 0.794 nan 8.250 nan 0.000 0.491 275 R N 1.918 122.412 120.500 -0.010 0.000 2.855 275 R HA -0.096 4.157 4.340 -0.146 0.000 0.288 275 R C -2.655 173.641 176.300 -0.008 0.000 0.942 275 R CA 0.274 56.369 56.100 -0.008 0.000 0.705 275 R CB -1.343 28.954 30.300 -0.005 0.000 1.791 275 R HN 0.495 nan 8.270 nan 0.000 0.478 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 276 P CB 0.000 31.692 31.700 -0.014 0.000 0.726