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 1olu_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHFTFQPXXX XXEYGQTQKM NLFQSVTSAL DNSLAKDPTA VIFGEDVAFG DATA SEQUENCE GVFRCTVGLR DKYGKDRVFN TPLCEQGIVG FGIGIAVTGA TAIAEIQFAD DATA SEQUENCE YIFPAFDQIV NEAAKYRYRS GDLFNCGSLT IRSPWGCVGH GALYHSQSPE DATA SEQUENCE AFFAHCPGIK VVIPRSPFQA KGLLLSCIED KNPCIFFEPK ILYRAAAEEV DATA SEQUENCE PIEPYNIPLS QAEVIQEGSD VTLVAWGTQV HVIREVASMA KEKLGVSCEV DATA SEQUENCE IDLRTIIPWD VDTICKSVIK TGRLLISHEA PLTGGFASEI SSTVQEECFL DATA SEQUENCE NLEAPISRVC GYDTPFPHIF EPFYIPDKWK CYDALRKMIN Y 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 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.847 19.000 -0.255 0.000 0.831 3 H N 0.829 119.966 119.070 0.111 0.000 2.555 3 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 3 H C 0.060 175.501 175.328 0.189 0.000 0.988 3 H CA 1.264 57.396 56.048 0.141 0.000 1.178 3 H CB -0.139 29.722 29.762 0.165 0.000 1.373 3 H HN 0.856 nan 8.280 nan 0.000 0.588 4 F N -0.118 119.609 119.950 -0.371 0.000 2.650 4 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 4 F C -1.252 174.475 175.800 -0.123 0.000 1.091 4 F CA -1.484 56.366 58.000 -0.250 0.000 0.962 4 F CB 1.660 40.456 39.000 -0.341 0.000 1.363 4 F HN -0.208 nan 8.300 nan 0.000 0.482 5 T N 2.440 116.903 114.554 -0.151 0.000 2.937 5 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 5 T C -1.586 173.129 174.700 0.025 0.000 0.991 5 T CA -0.244 61.728 62.100 -0.212 0.000 0.990 5 T CB 0.815 69.602 68.868 -0.135 0.000 0.991 5 T HN 0.638 nan 8.240 nan 0.000 0.440 6 F N 3.447 123.320 119.950 -0.128 0.000 2.412 6 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 6 F C 0.130 175.876 175.800 -0.091 0.000 1.102 6 F CA -0.293 57.599 58.000 -0.180 0.000 1.196 6 F CB 0.698 39.619 39.000 -0.132 0.000 1.144 6 F HN 0.426 nan 8.300 nan 0.000 0.541 7 Q N 6.900 126.105 119.800 -0.992 0.000 2.275 7 Q HA 0.339 4.679 4.340 -0.000 0.000 0.266 7 Q C -2.355 173.153 176.000 -0.820 0.000 1.002 7 Q CA -1.920 53.483 55.803 -0.667 0.000 0.761 7 Q CB 1.884 30.449 28.738 -0.289 0.000 1.255 7 Q HN 0.507 nan 8.270 nan 0.000 0.446 15 Y N 1.090 121.373 120.300 -0.027 0.000 2.682 15 Y HA 0.493 5.043 4.550 -0.000 0.000 0.251 15 Y C 0.885 176.778 175.900 -0.011 0.000 1.172 15 Y CA 0.359 58.439 58.100 -0.033 0.000 1.186 15 Y CB 1.891 40.265 38.460 -0.143 0.000 1.216 15 Y HN 0.280 nan 8.280 nan 0.000 0.540 16 G N 0.720 109.584 108.800 0.106 0.000 2.587 16 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.212 16 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.212 16 G C -0.611 174.333 174.900 0.073 0.000 1.327 16 G CA -0.694 44.451 45.100 0.075 0.000 0.898 16 G HN 0.245 nan 8.290 nan 0.000 0.551 17 Q N 0.411 120.247 119.800 0.059 0.000 2.315 17 Q HA 0.468 4.808 4.340 -0.000 0.000 0.289 17 Q C 0.911 176.945 176.000 0.057 0.000 1.044 17 Q CA 0.958 56.791 55.803 0.050 0.000 0.920 17 Q CB 0.238 29.001 28.738 0.041 0.000 1.214 17 Q HN 1.133 nan 8.270 nan 0.000 0.392 18 T N 1.042 115.626 114.554 0.050 0.000 2.926 18 T HA 0.571 4.920 4.350 -0.000 0.000 0.289 18 T C -0.854 173.872 174.700 0.043 0.000 1.054 18 T CA -0.916 61.216 62.100 0.054 0.000 1.015 18 T CB 1.939 70.842 68.868 0.058 0.000 1.167 18 T HN 0.676 nan 8.240 nan 0.000 0.526 19 Q N 0.065 119.891 119.800 0.043 0.000 2.353 19 Q HA 0.330 4.670 4.340 -0.000 0.000 0.275 19 Q C -1.393 174.625 176.000 0.030 0.000 1.029 19 Q CA -0.818 55.003 55.803 0.030 0.000 0.848 19 Q CB 2.482 31.234 28.738 0.023 0.000 1.390 19 Q HN 0.784 nan 8.270 nan 0.000 0.401 20 K N 3.243 123.655 120.400 0.021 0.000 2.451 20 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 20 K C -0.907 175.686 176.600 -0.012 0.000 1.020 20 K CA 0.737 57.034 56.287 0.017 0.000 1.008 20 K CB 0.421 32.928 32.500 0.012 0.000 0.917 20 K HN 0.580 nan 8.250 nan 0.000 0.478 21 M N 3.720 123.307 119.600 -0.021 0.000 2.371 21 M HA 0.145 4.625 4.480 -0.000 0.000 0.287 21 M C -0.763 175.465 176.300 -0.119 0.000 1.149 21 M CA -1.131 54.119 55.300 -0.084 0.000 0.929 21 M CB 2.088 34.654 32.600 -0.056 0.000 1.683 21 M HN 0.684 nan 8.290 nan 0.000 0.470 22 N N 1.331 119.888 118.700 -0.239 0.000 2.405 22 N HA 0.311 5.051 4.740 -0.000 0.000 0.269 22 N C 0.376 175.761 175.510 -0.209 0.000 1.249 22 N CA -0.772 52.131 53.050 -0.246 0.000 0.974 22 N CB 0.524 38.830 38.487 -0.302 0.000 1.204 22 N HN 0.723 nan 8.380 nan 0.000 0.565 23 L N -0.564 120.595 121.223 -0.106 0.000 2.042 23 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 23 L C 1.927 178.902 176.870 0.175 0.000 1.076 23 L CA 1.640 56.501 54.840 0.036 0.000 0.749 23 L CB -0.988 41.100 42.059 0.049 0.000 0.893 23 L HN 0.696 nan 8.230 nan 0.000 0.432 24 F N -0.690 119.379 119.950 0.199 0.000 2.234 24 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 24 F C 2.165 177.958 175.800 -0.012 0.000 1.087 24 F CA 1.293 59.310 58.000 0.028 0.000 1.340 24 F CB -1.298 37.549 39.000 -0.255 0.000 1.031 24 F HN 0.172 nan 8.300 nan 0.000 0.500 25 Q N 0.958 120.521 119.800 -0.395 0.000 2.119 25 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 25 Q C 2.528 178.489 176.000 -0.065 0.000 0.972 25 Q CA 1.939 57.607 55.803 -0.225 0.000 0.847 25 Q CB -0.272 28.236 28.738 -0.384 0.000 0.903 25 Q HN 0.666 nan 8.270 nan 0.000 0.433 26 S N -0.560 115.108 115.700 -0.054 0.000 2.402 26 S HA -0.078 4.391 4.470 -0.000 0.000 0.229 26 S C 2.007 176.599 174.600 -0.013 0.000 1.021 26 S CA 0.884 59.071 58.200 -0.020 0.000 0.974 26 S CB -0.365 62.833 63.200 -0.003 0.000 0.800 26 S HN 0.132 nan 8.310 nan 0.000 0.484 27 V N 2.301 122.241 119.914 0.042 0.000 2.358 27 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 27 V C 2.878 178.967 176.094 -0.008 0.000 1.047 27 V CA 2.246 64.565 62.300 0.032 0.000 1.035 27 V CB -1.458 30.447 31.823 0.136 0.000 0.658 27 V HN 0.596 nan 8.190 nan 0.000 0.452 28 T N -0.738 113.835 114.554 0.033 0.000 2.720 28 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 28 T C 2.126 176.826 174.700 -0.001 0.000 1.037 28 T CA 1.902 64.017 62.100 0.024 0.000 1.144 28 T CB -0.322 68.588 68.868 0.069 0.000 0.864 28 T HN 0.480 nan 8.240 nan 0.000 0.444 29 S N 0.814 116.507 115.700 -0.011 0.000 2.368 29 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 29 S C 2.413 176.976 174.600 -0.061 0.000 1.030 29 S CA 1.245 59.434 58.200 -0.019 0.000 0.999 29 S CB -0.542 62.649 63.200 -0.015 0.000 0.844 29 S HN 0.528 nan 8.310 nan 0.000 0.459 30 A N 1.486 124.239 122.820 -0.112 0.000 1.902 30 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 30 A C 2.213 179.699 177.584 -0.165 0.000 1.181 30 A CA 1.495 53.422 52.037 -0.184 0.000 0.623 30 A CB -0.825 18.019 19.000 -0.259 0.000 0.818 30 A HN 0.576 nan 8.150 nan 0.000 0.443 31 L N -0.665 120.477 121.223 -0.135 0.000 2.056 31 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 31 L C 2.486 179.283 176.870 -0.121 0.000 1.078 31 L CA 1.572 56.329 54.840 -0.138 0.000 0.749 31 L CB -0.619 41.376 42.059 -0.107 0.000 0.901 31 L HN 0.414 nan 8.230 nan 0.000 0.433 32 D N 0.612 120.989 120.400 -0.038 0.000 2.084 32 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 32 D C 1.792 178.091 176.300 -0.002 0.000 0.990 32 D CA 1.574 55.607 54.000 0.056 0.000 0.826 32 D CB -0.154 40.713 40.800 0.113 0.000 0.971 32 D HN 0.348 nan 8.370 nan 0.000 0.453 33 N N -0.386 118.295 118.700 -0.032 0.000 2.094 33 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 33 N C 1.984 177.438 175.510 -0.093 0.000 1.023 33 N CA 1.240 54.264 53.050 -0.044 0.000 0.857 33 N CB -0.017 38.430 38.487 -0.067 0.000 1.013 33 N HN 0.043 nan 8.380 nan 0.000 0.426 34 S N 0.885 116.497 115.700 -0.147 0.000 2.348 34 S HA -0.056 4.413 4.470 -0.000 0.000 0.221 34 S C 1.862 176.332 174.600 -0.217 0.000 1.033 34 S CA 0.871 58.967 58.200 -0.173 0.000 1.010 34 S CB -0.205 62.879 63.200 -0.193 0.000 0.891 34 S HN 0.141 nan 8.310 nan 0.000 0.442 35 L N 1.384 122.392 121.223 -0.359 0.000 2.201 35 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 35 L C 2.458 179.055 176.870 -0.455 0.000 1.105 35 L CA 1.248 55.742 54.840 -0.576 0.000 0.775 35 L CB -0.979 40.370 42.059 -1.184 0.000 0.913 35 L HN 0.292 nan 8.230 nan 0.000 0.440 36 A N 0.246 122.924 122.820 -0.235 0.000 1.898 36 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 36 A C 2.170 179.761 177.584 0.011 0.000 1.181 36 A CA 1.679 53.750 52.037 0.056 0.000 0.620 36 A CB -0.367 18.720 19.000 0.145 0.000 0.819 36 A HN 0.531 nan 8.150 nan 0.000 0.442 37 K N -1.252 119.125 120.400 -0.037 0.000 2.374 37 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 37 K C -0.676 175.899 176.600 -0.041 0.000 1.023 37 K CA 0.491 56.762 56.287 -0.027 0.000 1.103 37 K CB 0.227 32.710 32.500 -0.029 0.000 0.848 37 K HN 0.167 nan 8.250 nan 0.000 0.528 38 D N 1.399 121.759 120.400 -0.067 0.000 2.389 38 D HA 0.243 4.883 4.640 -0.000 0.000 0.256 38 D C -2.210 174.055 176.300 -0.058 0.000 1.239 38 D CA -2.468 51.495 54.000 -0.062 0.000 0.925 38 D CB 2.028 42.780 40.800 -0.080 0.000 1.145 38 D HN -0.184 nan 8.370 nan 0.000 0.542 39 P HA -0.111 nan 4.420 nan 0.000 0.219 39 P C 1.292 178.589 177.300 -0.005 0.000 1.146 39 P CA 1.272 64.368 63.100 -0.006 0.000 0.808 39 P CB 0.199 31.904 31.700 0.008 0.000 0.779 40 T N -3.713 110.832 114.554 -0.015 0.000 3.043 40 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 40 T C 1.009 175.708 174.700 -0.001 0.000 1.094 40 T CA 0.134 62.231 62.100 -0.006 0.000 1.127 40 T CB -0.827 68.033 68.868 -0.014 0.000 0.905 40 T HN 0.045 nan 8.240 nan 0.000 0.490 41 A N 2.078 124.880 122.820 -0.030 0.000 2.520 41 A HA 0.540 4.860 4.320 -0.000 0.000 0.245 41 A C 0.396 177.983 177.584 0.005 0.000 1.072 41 A CA -0.222 51.793 52.037 -0.036 0.000 0.761 41 A CB -0.230 18.708 19.000 -0.104 0.000 1.004 41 A HN 1.116 nan 8.150 nan 0.000 0.499 42 V N 0.760 120.718 119.914 0.074 0.000 2.962 42 V HA 0.822 4.942 4.120 -0.000 0.000 0.313 42 V C -0.546 175.608 176.094 0.099 0.000 1.099 42 V CA -0.914 61.488 62.300 0.170 0.000 0.971 42 V CB 1.772 33.831 31.823 0.393 0.000 1.028 42 V HN 0.685 nan 8.190 nan 0.000 0.430 43 I N 3.976 124.544 120.570 -0.003 0.000 2.465 43 I HA 0.783 4.953 4.170 -0.000 0.000 0.291 43 I C -0.861 175.037 176.117 -0.364 0.000 1.014 43 I CA -0.369 60.792 61.300 -0.231 0.000 1.093 43 I CB 1.810 39.703 38.000 -0.179 0.000 1.267 43 I HN 0.877 nan 8.210 nan 0.000 0.431 44 F N 3.279 122.983 119.950 -0.410 0.000 2.686 44 F HA 0.989 5.516 4.527 -0.000 0.000 0.311 44 F C -0.162 175.485 175.800 -0.256 0.000 1.128 44 F CA -0.829 56.814 58.000 -0.595 0.000 0.946 44 F CB 1.598 40.015 39.000 -0.971 0.000 1.336 44 F HN 0.648 nan 8.300 nan 0.000 0.457 45 G N 0.588 109.362 108.800 -0.042 0.000 2.341 45 G HA2 0.214 4.173 3.960 -0.000 0.000 0.293 45 G HA3 0.214 4.173 3.960 -0.000 0.000 0.293 45 G C -0.445 174.474 174.900 0.032 0.000 1.298 45 G CA -0.268 44.834 45.100 0.003 0.000 0.868 45 G HN 0.806 nan 8.290 nan 0.000 0.540 46 E N -0.380 119.849 120.200 0.050 0.000 2.068 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.207 46 E C 0.431 177.056 176.600 0.041 0.000 1.032 46 E CA 2.028 58.458 56.400 0.049 0.000 0.839 46 E CB 0.043 29.779 29.700 0.061 0.000 0.758 46 E HN 0.431 nan 8.360 nan 0.000 0.457 47 D N -0.784 119.656 120.400 0.067 0.000 2.837 47 D HA 0.035 4.675 4.640 -0.000 0.000 0.340 47 D C 0.870 177.317 176.300 0.244 0.000 1.451 47 D CA 0.178 54.246 54.000 0.114 0.000 0.798 47 D CB 1.263 42.121 40.800 0.096 0.000 1.169 47 D HN 0.110 nan 8.370 nan 0.000 0.449 48 V N -1.919 118.072 119.914 0.128 0.000 2.951 48 V HA 0.085 4.205 4.120 -0.000 0.000 0.255 48 V C 2.327 178.489 176.094 0.114 0.000 1.088 48 V CA 1.192 63.539 62.300 0.078 0.000 1.109 48 V CB -0.147 31.658 31.823 -0.030 0.000 0.724 48 V HN 0.118 nan 8.190 nan 0.000 0.471 49 A N 2.021 124.944 122.820 0.172 0.000 1.865 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 49 A C 1.954 179.662 177.584 0.207 0.000 1.191 49 A CA 2.144 54.286 52.037 0.175 0.000 0.623 49 A CB -1.010 18.092 19.000 0.171 0.000 0.826 49 A HN 1.034 nan 8.150 nan 0.000 0.444 50 F N -0.913 119.034 119.950 -0.006 0.000 2.804 50 F HA 0.441 4.968 4.527 -0.000 0.000 0.303 50 F C 1.169 176.947 175.800 -0.037 0.000 1.154 50 F CA 0.057 58.047 58.000 -0.017 0.000 1.401 50 F CB -0.732 38.254 39.000 -0.023 0.000 1.106 50 F HN 0.445 nan 8.300 nan 0.000 0.568 51 G N -0.865 107.717 108.800 -0.364 0.000 2.255 51 G HA2 0.233 4.193 3.960 -0.000 0.000 0.196 51 G HA3 0.233 4.193 3.960 -0.000 0.000 0.196 51 G C 0.819 175.401 174.900 -0.531 0.000 0.998 51 G CA -0.034 44.766 45.100 -0.500 0.000 0.656 51 G HN 1.601 nan 8.290 nan 0.000 0.490 52 G N -1.699 106.800 108.800 -0.501 0.000 2.712 52 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 52 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 52 G C 1.002 175.743 174.900 -0.265 0.000 1.321 52 G CA 0.750 45.739 45.100 -0.184 0.000 0.813 52 G HN 1.777 nan 8.290 nan 0.000 0.599 53 V N -2.028 117.820 119.914 -0.111 0.000 3.141 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.265 53 V C 1.779 177.464 176.094 -0.681 0.000 1.126 53 V CA 2.124 64.248 62.300 -0.293 0.000 1.141 53 V CB -0.591 31.049 31.823 -0.305 0.000 0.743 53 V HN 0.820 nan 8.190 nan 0.000 0.492 54 F N 0.411 120.149 119.950 -0.354 0.000 2.698 54 F HA 0.566 5.093 4.527 -0.000 0.000 0.304 54 F C 1.376 176.665 175.800 -0.850 0.000 1.108 54 F CA -0.770 56.882 58.000 -0.579 0.000 1.263 54 F CB 0.010 38.556 39.000 -0.757 0.000 1.013 54 F HN -0.004 nan 8.300 nan 0.000 0.532 55 R N -2.121 118.019 120.500 -0.599 0.000 4.000 55 R HA -0.257 4.083 4.340 -0.000 0.000 0.362 55 R C 1.084 177.120 176.300 -0.441 0.000 1.183 55 R CA 0.857 56.556 56.100 -0.668 0.000 1.011 55 R CB -2.759 26.894 30.300 -1.078 0.000 1.501 55 R HN 0.399 nan 8.270 nan 0.000 0.553 56 C N -0.030 119.078 119.300 -0.319 0.000 2.437 56 C HA -0.054 4.406 4.460 -0.000 0.000 0.283 56 C C 2.185 177.133 174.990 -0.070 0.000 1.424 56 C CA 1.362 60.312 59.018 -0.114 0.000 1.782 56 C CB -0.758 26.922 27.740 -0.099 0.000 1.833 56 C HN 0.690 nan 8.230 nan 0.000 0.532 57 T N -3.110 111.372 114.554 -0.120 0.000 3.228 57 T HA 0.298 4.647 4.350 -0.000 0.000 0.278 57 T C 0.073 174.725 174.700 -0.079 0.000 1.014 57 T CA -0.120 61.933 62.100 -0.077 0.000 0.904 57 T CB -0.393 68.432 68.868 -0.072 0.000 1.110 57 T HN 0.055 nan 8.240 nan 0.000 0.541 58 V N 2.155 122.003 119.914 -0.110 0.000 2.617 58 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 58 V C 1.803 177.879 176.094 -0.030 0.000 1.040 58 V CA 1.600 63.837 62.300 -0.104 0.000 1.149 58 V CB -0.082 31.676 31.823 -0.108 0.000 0.914 58 V HN 0.903 nan 8.190 nan 0.000 0.487 59 G N 3.559 112.344 108.800 -0.025 0.000 2.245 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 59 G C 0.704 175.616 174.900 0.021 0.000 0.985 59 G CA 0.675 45.773 45.100 -0.003 0.000 0.625 59 G HN 0.620 nan 8.290 nan 0.000 0.536 60 L N -0.417 120.841 121.223 0.058 0.000 2.093 60 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 60 L C 2.863 179.833 176.870 0.166 0.000 1.085 60 L CA 1.732 56.664 54.840 0.154 0.000 0.755 60 L CB -0.452 41.697 42.059 0.150 0.000 0.904 60 L HN 0.354 nan 8.230 nan 0.000 0.435 61 R N 0.338 120.903 120.500 0.108 0.000 2.075 61 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 61 R C 1.867 178.211 176.300 0.072 0.000 1.126 61 R CA 1.677 57.847 56.100 0.116 0.000 0.963 61 R CB -0.066 30.298 30.300 0.107 0.000 0.858 61 R HN 0.280 nan 8.270 nan 0.000 0.435 62 D N 0.265 120.683 120.400 0.031 0.000 2.144 62 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 62 D C 1.646 177.910 176.300 -0.060 0.000 0.984 62 D CA 1.220 55.217 54.000 -0.005 0.000 0.834 62 D CB -0.008 40.784 40.800 -0.013 0.000 0.955 62 D HN 0.268 nan 8.370 nan 0.000 0.465 63 K N -0.769 119.557 120.400 -0.123 0.000 2.076 63 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 63 K C 1.308 177.601 176.600 -0.511 0.000 1.051 63 K CA 0.863 56.942 56.287 -0.346 0.000 0.949 63 K CB 0.106 32.314 32.500 -0.487 0.000 0.726 63 K HN 0.126 nan 8.250 nan 0.000 0.443 64 Y N -0.547 119.770 120.300 0.029 0.000 2.442 64 Y HA 0.317 4.867 4.550 -0.000 0.000 0.250 64 Y C 0.508 176.439 175.900 0.050 0.000 1.113 64 Y CA 0.262 58.384 58.100 0.036 0.000 1.273 64 Y CB 1.486 39.968 38.460 0.038 0.000 1.138 64 Y HN 0.209 nan 8.280 nan 0.000 0.522 65 G N 1.059 109.948 108.800 0.149 0.000 2.674 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 65 G C 0.476 175.470 174.900 0.155 0.000 1.195 65 G CA -0.374 44.800 45.100 0.123 0.000 0.776 65 G HN 0.275 nan 8.290 nan 0.000 0.654 66 K N -0.302 120.172 120.400 0.123 0.000 2.360 66 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 66 K C 1.471 178.172 176.600 0.169 0.000 1.046 66 K CA 1.937 58.312 56.287 0.146 0.000 0.945 66 K CB 0.001 32.557 32.500 0.094 0.000 0.750 66 K HN 0.565 nan 8.250 nan 0.000 0.464 67 D N 0.970 121.443 120.400 0.121 0.000 2.347 67 D HA -0.098 4.542 4.640 -0.000 0.000 0.213 67 D C 1.424 177.868 176.300 0.240 0.000 0.985 67 D CA 0.354 54.391 54.000 0.061 0.000 0.879 67 D CB 0.068 40.874 40.800 0.009 0.000 0.919 67 D HN 0.329 nan 8.370 nan 0.000 0.526 68 R N -0.258 120.437 120.500 0.325 0.000 2.279 68 R HA 0.254 4.593 4.340 -0.000 0.000 0.195 68 R C -0.086 176.427 176.300 0.355 0.000 0.905 68 R CA 0.096 56.406 56.100 0.350 0.000 1.044 68 R CB 1.637 32.068 30.300 0.218 0.000 1.056 68 R HN -0.012 nan 8.270 nan 0.000 0.535 69 V N 2.880 123.007 119.914 0.355 0.000 2.398 69 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 69 V C -1.043 175.216 176.094 0.276 0.000 1.014 69 V CA -0.831 61.582 62.300 0.188 0.000 0.838 69 V CB 0.831 32.739 31.823 0.141 0.000 1.018 69 V HN 0.150 nan 8.190 nan 0.000 0.432 70 F N 1.719 121.757 119.950 0.147 0.000 2.645 70 F HA 0.724 5.251 4.527 -0.000 0.000 0.310 70 F C -0.529 175.345 175.800 0.123 0.000 1.102 70 F CA -1.219 56.854 58.000 0.121 0.000 0.952 70 F CB 1.405 40.467 39.000 0.103 0.000 1.326 70 F HN 0.198 nan 8.300 nan 0.000 0.456 71 N N 0.794 119.659 118.700 0.275 0.000 2.524 71 N HA 0.496 5.236 4.740 -0.000 0.000 0.283 71 N C -0.357 175.269 175.510 0.194 0.000 1.142 71 N CA -0.143 53.000 53.050 0.156 0.000 0.984 71 N CB 1.737 40.284 38.487 0.100 0.000 1.155 71 N HN 0.907 nan 8.380 nan 0.000 0.467 72 T N -2.160 112.451 114.554 0.095 0.000 2.949 72 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 72 T C -2.589 172.112 174.700 0.002 0.000 1.034 72 T CA -1.910 60.205 62.100 0.025 0.000 1.018 72 T CB 1.404 70.259 68.868 -0.021 0.000 1.135 72 T HN 0.098 nan 8.240 nan 0.000 0.532 73 P HA 0.229 nan 4.420 nan 0.000 0.273 73 P C -0.528 176.768 177.300 -0.007 0.000 1.250 73 P CA -0.670 62.417 63.100 -0.022 0.000 0.793 73 P CB 0.354 32.033 31.700 -0.034 0.000 1.011 74 L N 2.100 123.318 121.223 -0.008 0.000 2.404 74 L HA 0.260 4.599 4.340 -0.000 0.000 0.277 74 L C -0.777 176.094 176.870 0.002 0.000 1.184 74 L CA 0.116 54.954 54.840 -0.004 0.000 1.013 74 L CB -0.778 41.268 42.059 -0.021 0.000 1.318 74 L HN 0.381 nan 8.230 nan 0.000 0.435 75 C N 3.268 122.582 119.300 0.023 0.000 3.044 75 C HA 0.223 4.683 4.460 -0.000 0.000 0.382 75 C C 1.029 176.061 174.990 0.071 0.000 1.071 75 C CA -0.630 58.410 59.018 0.037 0.000 1.296 75 C CB 0.783 28.540 27.740 0.027 0.000 1.730 75 C HN 0.879 nan 8.230 nan 0.000 0.513 76 E N 1.198 121.453 120.200 0.091 0.000 2.150 76 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 76 E C 2.198 178.881 176.600 0.139 0.000 0.985 76 E CA 1.727 58.203 56.400 0.128 0.000 0.814 76 E CB 0.091 29.886 29.700 0.158 0.000 0.752 76 E HN 0.920 nan 8.360 nan 0.000 0.466 77 Q N -0.320 119.557 119.800 0.128 0.000 2.119 77 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 77 Q C 2.209 178.287 176.000 0.129 0.000 0.972 77 Q CA 1.524 57.407 55.803 0.133 0.000 0.847 77 Q CB -0.522 28.288 28.738 0.120 0.000 0.903 77 Q HN 0.271 nan 8.270 nan 0.000 0.433 78 G N 1.886 110.752 108.800 0.110 0.000 2.418 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 78 G C 1.499 176.496 174.900 0.162 0.000 1.158 78 G CA 0.857 46.023 45.100 0.109 0.000 0.771 78 G HN 0.300 nan 8.290 nan 0.000 0.545 79 I N 0.342 121.013 120.570 0.169 0.000 2.208 79 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 79 I C 2.755 179.089 176.117 0.361 0.000 1.097 79 I CA 0.677 62.143 61.300 0.277 0.000 1.363 79 I CB -0.171 37.968 38.000 0.232 0.000 1.051 79 I HN 0.046 nan 8.210 nan 0.000 0.413 80 V N 0.678 120.735 119.914 0.238 0.000 2.323 80 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 80 V C 2.573 178.772 176.094 0.174 0.000 1.041 80 V CA 2.034 64.452 62.300 0.196 0.000 1.025 80 V CB -1.327 30.578 31.823 0.137 0.000 0.656 80 V HN 0.552 nan 8.190 nan 0.000 0.451 81 G N -0.689 108.210 108.800 0.165 0.000 2.440 81 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 81 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 81 G C 1.581 176.561 174.900 0.133 0.000 1.154 81 G CA 1.061 46.240 45.100 0.132 0.000 0.767 81 G HN 0.474 nan 8.290 nan 0.000 0.552 82 F N 2.338 122.294 119.950 0.010 0.000 2.102 82 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 82 F C 2.589 178.325 175.800 -0.107 0.000 1.105 82 F CA 1.742 59.699 58.000 -0.072 0.000 1.239 82 F CB -0.465 38.465 39.000 -0.115 0.000 0.991 82 F HN 0.117 nan 8.300 nan 0.000 0.474 83 G N 0.734 109.619 108.800 0.143 0.000 2.418 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 83 G C 1.824 176.709 174.900 -0.026 0.000 1.158 83 G CA 1.213 46.427 45.100 0.189 0.000 0.771 83 G HN 0.477 nan 8.290 nan 0.000 0.545 84 I N 1.261 121.802 120.570 -0.049 0.000 2.163 84 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 84 I C 3.087 179.055 176.117 -0.247 0.000 1.085 84 I CA 1.119 62.315 61.300 -0.173 0.000 1.347 84 I CB -0.460 37.445 38.000 -0.159 0.000 1.044 84 I HN 0.260 nan 8.210 nan 0.000 0.408 85 G N 0.999 109.672 108.800 -0.210 0.000 2.418 85 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 85 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 85 G C 1.699 176.445 174.900 -0.256 0.000 1.158 85 G CA 0.630 45.599 45.100 -0.219 0.000 0.771 85 G HN 0.315 nan 8.290 nan 0.000 0.545 86 I N 1.349 121.707 120.570 -0.354 0.000 2.163 86 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 86 I C 3.286 179.305 176.117 -0.163 0.000 1.085 86 I CA 1.081 62.204 61.300 -0.294 0.000 1.347 86 I CB -0.215 37.582 38.000 -0.339 0.000 1.044 86 I HN 0.259 nan 8.210 nan 0.000 0.408 87 A N 0.162 122.893 122.820 -0.148 0.000 1.972 87 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 87 A C 2.395 179.913 177.584 -0.111 0.000 1.169 87 A CA 1.349 53.316 52.037 -0.116 0.000 0.635 87 A CB -0.855 18.070 19.000 -0.125 0.000 0.810 87 A HN 0.260 nan 8.150 nan 0.000 0.446 88 V N 0.700 120.526 119.914 -0.145 0.000 2.469 88 V HA -0.217 3.902 4.120 -0.000 0.000 0.251 88 V C 2.840 178.949 176.094 0.026 0.000 1.064 88 V CA 2.311 64.576 62.300 -0.058 0.000 1.066 88 V CB -1.089 30.693 31.823 -0.069 0.000 0.667 88 V HN 0.865 nan 8.190 nan 0.000 0.461 89 T N -2.947 111.594 114.554 -0.021 0.000 3.113 89 T HA 0.267 4.617 4.350 -0.000 0.000 0.256 89 T C 1.515 176.210 174.700 -0.008 0.000 1.131 89 T CA 1.042 63.140 62.100 -0.003 0.000 1.074 89 T CB 0.514 69.362 68.868 -0.032 0.000 0.944 89 T HN 0.904 nan 8.240 nan 0.000 0.516 90 G N 0.806 109.594 108.800 -0.021 0.000 2.194 90 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.236 90 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.236 90 G C 0.282 175.163 174.900 -0.032 0.000 0.987 90 G CA -0.163 44.924 45.100 -0.023 0.000 0.635 90 G HN 1.159 nan 8.290 nan 0.000 0.520 91 A N 0.414 123.211 122.820 -0.037 0.000 2.340 91 A HA 0.696 5.016 4.320 -0.000 0.000 0.268 91 A C 0.707 178.273 177.584 -0.031 0.000 1.100 91 A CA 0.861 52.879 52.037 -0.031 0.000 0.803 91 A CB 0.404 19.387 19.000 -0.028 0.000 1.043 91 A HN 0.737 nan 8.150 nan 0.000 0.488 92 T N 1.972 116.511 114.554 -0.026 0.000 2.799 92 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 92 T C 0.253 174.960 174.700 0.011 0.000 0.947 92 T CA 0.773 62.854 62.100 -0.031 0.000 1.141 92 T CB 0.427 69.261 68.868 -0.056 0.000 0.891 92 T HN 0.983 nan 8.240 nan 0.000 0.533 93 A N 4.543 127.380 122.820 0.029 0.000 2.304 93 A HA 0.706 5.026 4.320 -0.000 0.000 0.314 93 A C -0.279 177.307 177.584 0.004 0.000 1.187 93 A CA -0.739 51.396 52.037 0.164 0.000 0.810 93 A CB 0.416 19.559 19.000 0.238 0.000 1.183 93 A HN 0.874 nan 8.150 nan 0.000 0.487 94 I N 2.898 123.379 120.570 -0.149 0.000 2.405 94 I HA 0.449 4.619 4.170 -0.000 0.000 0.280 94 I C 0.550 176.233 176.117 -0.723 0.000 1.027 94 I CA -0.183 60.920 61.300 -0.329 0.000 1.161 94 I CB 1.555 39.398 38.000 -0.262 0.000 1.300 94 I HN 0.680 nan 8.210 nan 0.000 0.463 95 A N 5.546 127.953 122.820 -0.689 0.000 2.310 95 A HA 0.552 4.872 4.320 -0.000 0.000 0.299 95 A C -0.295 177.032 177.584 -0.428 0.000 1.147 95 A CA -0.386 51.134 52.037 -0.862 0.000 0.818 95 A CB 0.913 19.690 19.000 -0.373 0.000 1.096 95 A HN 0.726 nan 8.150 nan 0.000 0.495 96 E N 1.978 121.967 120.200 -0.350 0.000 2.171 96 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 96 E C -1.312 175.260 176.600 -0.046 0.000 0.916 96 E CA -0.611 55.695 56.400 -0.157 0.000 0.774 96 E CB 0.880 30.506 29.700 -0.125 0.000 1.128 96 E HN 0.498 nan 8.360 nan 0.000 0.403 97 I N 4.536 125.114 120.570 0.013 0.000 2.362 97 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 97 I C 1.263 177.463 176.117 0.139 0.000 0.994 97 I CA -0.047 61.314 61.300 0.102 0.000 1.158 97 I CB 1.425 39.492 38.000 0.112 0.000 1.315 97 I HN 0.847 nan 8.210 nan 0.000 0.451 98 Q N 4.287 124.217 119.800 0.217 0.000 2.152 98 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 98 Q C -0.651 175.387 176.000 0.063 0.000 0.985 98 Q CA 1.902 57.837 55.803 0.219 0.000 0.863 98 Q CB 0.303 29.264 28.738 0.370 0.000 0.904 98 Q HN 0.517 nan 8.270 nan 0.000 0.422 99 F N -3.187 116.891 119.950 0.214 0.000 2.591 99 F HA 0.423 4.950 4.527 -0.000 0.000 0.309 99 F C 0.432 176.215 175.800 -0.028 0.000 1.098 99 F CA -0.434 57.579 58.000 0.022 0.000 0.937 99 F CB 1.235 40.094 39.000 -0.235 0.000 1.250 99 F HN -0.159 nan 8.300 nan 0.000 0.447 100 A N 0.878 123.783 122.820 0.142 0.000 2.024 100 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 100 A C 1.497 179.045 177.584 -0.061 0.000 1.164 100 A CA 2.176 54.285 52.037 0.120 0.000 0.643 100 A CB -0.759 18.276 19.000 0.058 0.000 0.806 100 A HN 0.859 nan 8.150 nan 0.000 0.451 101 D N -1.425 118.906 120.400 -0.115 0.000 2.265 101 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 101 D C 0.511 176.750 176.300 -0.102 0.000 0.977 101 D CA 1.095 55.010 54.000 -0.143 0.000 0.871 101 D CB -0.275 40.383 40.800 -0.237 0.000 0.925 101 D HN 0.635 nan 8.370 nan 0.000 0.485 102 Y N -0.121 120.271 120.300 0.154 0.000 2.571 102 Y HA 0.353 4.903 4.550 -0.000 0.000 0.275 102 Y C 1.441 177.384 175.900 0.071 0.000 1.179 102 Y CA -1.072 57.112 58.100 0.140 0.000 1.242 102 Y CB -0.502 38.074 38.460 0.193 0.000 1.126 102 Y HN 0.016 nan 8.280 nan 0.000 0.524 103 I N -1.159 119.421 120.570 0.017 0.000 3.059 103 I HA -0.170 4.000 4.170 -0.000 0.000 0.270 103 I C 1.345 177.531 176.117 0.116 0.000 1.238 103 I CA 0.612 61.948 61.300 0.061 0.000 1.478 103 I CB 0.005 38.049 38.000 0.074 0.000 1.097 103 I HN -0.007 nan 8.210 nan 0.000 0.455 104 F N 1.846 121.977 119.950 0.302 0.000 2.161 104 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 104 F C -0.425 175.500 175.800 0.208 0.000 1.089 104 F CA 1.050 59.166 58.000 0.193 0.000 1.282 104 F CB -2.501 36.504 39.000 0.008 0.000 1.010 104 F HN 0.173 nan 8.300 nan 0.000 0.485 105 P HA -0.102 nan 4.420 nan 0.000 0.222 105 P C 1.130 178.577 177.300 0.246 0.000 1.147 105 P CA 1.770 65.014 63.100 0.240 0.000 0.790 105 P CB -0.098 31.712 31.700 0.183 0.000 0.780 106 A N -2.541 120.445 122.820 0.277 0.000 2.307 106 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 106 A C 1.559 179.335 177.584 0.320 0.000 1.228 106 A CA -0.230 51.960 52.037 0.254 0.000 0.857 106 A CB -1.462 17.664 19.000 0.211 0.000 0.897 106 A HN 0.030 nan 8.150 nan 0.000 0.495 107 F N 1.133 121.224 119.950 0.234 0.000 2.126 107 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 107 F C 1.859 177.767 175.800 0.181 0.000 1.096 107 F CA 2.155 60.300 58.000 0.242 0.000 1.255 107 F CB -0.157 38.960 39.000 0.194 0.000 0.997 107 F HN 0.447 nan 8.300 nan 0.000 0.479 108 D N -0.978 119.569 120.400 0.244 0.000 2.117 108 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 108 D C 2.118 178.466 176.300 0.080 0.000 0.987 108 D CA 1.233 55.311 54.000 0.131 0.000 0.829 108 D CB -0.105 40.783 40.800 0.146 0.000 0.961 108 D HN 0.201 nan 8.370 nan 0.000 0.460 109 Q N -0.178 119.689 119.800 0.111 0.000 2.170 109 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 109 Q C 2.498 178.542 176.000 0.074 0.000 0.976 109 Q CA 0.762 56.626 55.803 0.101 0.000 0.858 109 Q CB -0.027 28.781 28.738 0.117 0.000 0.907 109 Q HN 0.517 nan 8.270 nan 0.000 0.433 110 I N -0.483 120.120 120.570 0.055 0.000 2.193 110 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 110 I C 2.270 178.365 176.117 -0.036 0.000 1.084 110 I CA 0.771 62.087 61.300 0.027 0.000 1.365 110 I CB -0.209 37.854 38.000 0.105 0.000 1.064 110 I HN -0.050 nan 8.210 nan 0.000 0.410 111 V N 0.779 120.588 119.914 -0.174 0.000 2.346 111 V HA -0.153 3.966 4.120 -0.000 0.000 0.244 111 V C 1.957 178.009 176.094 -0.071 0.000 1.037 111 V CA 1.653 63.832 62.300 -0.202 0.000 1.029 111 V CB -0.639 30.884 31.823 -0.499 0.000 0.663 111 V HN 0.397 nan 8.190 nan 0.000 0.454 112 N N -0.846 117.837 118.700 -0.028 0.000 2.395 112 N HA -0.023 4.717 4.740 -0.000 0.000 0.175 112 N C 1.715 177.255 175.510 0.050 0.000 1.029 112 N CA 0.692 53.752 53.050 0.016 0.000 0.897 112 N CB 0.233 38.740 38.487 0.033 0.000 0.991 112 N HN 0.485 nan 8.380 nan 0.000 0.441 113 E N 0.458 120.709 120.200 0.084 0.000 2.175 113 E HA 0.233 4.583 4.350 -0.000 0.000 0.193 113 E C 1.838 178.603 176.600 0.276 0.000 0.962 113 E CA 0.359 56.867 56.400 0.180 0.000 0.981 113 E CB -0.733 29.089 29.700 0.203 0.000 1.093 113 E HN 0.078 nan 8.360 nan 0.000 0.483 114 A N 2.062 124.988 122.820 0.175 0.000 1.892 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 114 A C 2.379 180.033 177.584 0.117 0.000 1.188 114 A CA 2.797 54.903 52.037 0.115 0.000 0.631 114 A CB -0.882 18.132 19.000 0.023 0.000 0.822 114 A HN 0.277 nan 8.150 nan 0.000 0.447 115 A N -0.806 122.057 122.820 0.073 0.000 1.972 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 115 A C 2.005 179.632 177.584 0.073 0.000 1.169 115 A CA 1.830 53.895 52.037 0.048 0.000 0.635 115 A CB -0.299 18.706 19.000 0.008 0.000 0.810 115 A HN 0.575 nan 8.150 nan 0.000 0.446 116 K N -2.562 117.901 120.400 0.106 0.000 2.358 116 K HA 0.181 4.500 4.320 -0.000 0.000 0.197 116 K C 1.204 177.904 176.600 0.166 0.000 1.025 116 K CA -0.117 56.240 56.287 0.118 0.000 1.104 116 K CB 0.021 32.565 32.500 0.073 0.000 0.855 116 K HN 0.474 nan 8.250 nan 0.000 0.531 117 Y N 2.015 122.360 120.300 0.075 0.000 2.114 117 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 117 Y C 2.584 178.552 175.900 0.114 0.000 1.165 117 Y CA 1.787 59.937 58.100 0.083 0.000 1.148 117 Y CB 0.086 38.585 38.460 0.064 0.000 0.972 117 Y HN -0.009 nan 8.280 nan 0.000 0.504 118 R N -1.410 119.261 120.500 0.286 0.000 2.062 118 R HA -0.210 4.130 4.340 -0.000 0.000 0.229 118 R C 2.241 178.646 176.300 0.176 0.000 1.128 118 R CA 1.572 57.797 56.100 0.210 0.000 0.960 118 R CB -0.817 29.581 30.300 0.163 0.000 0.855 118 R HN 0.420 nan 8.270 nan 0.000 0.432 119 Y N 2.169 122.502 120.300 0.054 0.000 2.097 119 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 119 Y C 2.405 178.315 175.900 0.015 0.000 1.152 119 Y CA 2.415 60.532 58.100 0.028 0.000 1.136 119 Y CB -0.182 38.291 38.460 0.021 0.000 0.975 119 Y HN 0.092 nan 8.280 nan 0.000 0.498 120 R N -0.149 120.429 120.500 0.130 0.000 2.235 120 R HA -0.047 4.292 4.340 -0.000 0.000 0.213 120 R C 1.585 177.854 176.300 -0.052 0.000 1.059 120 R CA 1.426 57.528 56.100 0.004 0.000 0.997 120 R CB -0.784 29.533 30.300 0.029 0.000 0.884 120 R HN 0.422 nan 8.270 nan 0.000 0.462 121 S N -0.859 114.834 115.700 -0.011 0.000 2.540 121 S HA 0.235 4.705 4.470 -0.000 0.000 0.218 121 S C 1.194 175.791 174.600 -0.004 0.000 0.977 121 S CA -0.006 58.217 58.200 0.038 0.000 0.918 121 S CB 0.616 63.927 63.200 0.185 0.000 0.806 121 S HN 0.577 nan 8.310 nan 0.000 0.496 122 G N 1.769 110.527 108.800 -0.070 0.000 2.198 122 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 122 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 122 G C 0.210 175.078 174.900 -0.052 0.000 1.025 122 G CA 0.539 45.583 45.100 -0.093 0.000 0.769 122 G HN 0.872 nan 8.290 nan 0.000 0.507 123 D N -2.472 117.920 120.400 -0.013 0.000 3.068 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.218 123 D C 1.583 177.841 176.300 -0.070 0.000 1.145 123 D CA 1.594 55.590 54.000 -0.007 0.000 0.896 123 D CB -1.297 39.493 40.800 -0.016 0.000 1.105 123 D HN 0.551 nan 8.370 nan 0.000 0.423 124 L N -1.117 120.043 121.223 -0.105 0.000 2.240 124 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 124 L C 0.765 177.247 176.870 -0.647 0.000 1.106 124 L CA 0.791 55.418 54.840 -0.355 0.000 0.793 124 L CB -0.043 41.815 42.059 -0.336 0.000 0.927 124 L HN 0.016 nan 8.230 nan 0.000 0.446 125 F N -0.882 119.107 119.950 0.065 0.000 2.613 125 F HA 0.381 4.907 4.527 -0.000 0.000 0.314 125 F C -0.209 175.712 175.800 0.201 0.000 1.075 125 F CA -1.076 57.005 58.000 0.135 0.000 0.945 125 F CB 1.660 40.785 39.000 0.208 0.000 1.310 125 F HN -0.075 nan 8.300 nan 0.000 0.467 126 N N -1.647 117.277 118.700 0.373 0.000 3.046 126 N HA 0.512 5.251 4.740 -0.000 0.000 0.243 126 N C -1.271 174.245 175.510 0.010 0.000 1.452 126 N CA -0.907 52.284 53.050 0.235 0.000 0.882 126 N CB 1.665 40.224 38.487 0.121 0.000 1.425 126 N HN 0.685 nan 8.380 nan 0.000 0.517 127 C N -1.172 118.073 119.300 -0.090 0.000 2.913 127 C HA 0.717 5.177 4.460 -0.000 0.000 0.246 127 C C 1.565 176.497 174.990 -0.096 0.000 1.857 127 C CA -0.090 58.811 59.018 -0.195 0.000 1.690 127 C CB -0.664 26.840 27.740 -0.394 0.000 3.235 127 C HN 0.905 nan 8.230 nan 0.000 0.475 128 G N 1.986 110.758 108.800 -0.047 0.000 2.470 128 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 128 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 128 G C 1.482 176.347 174.900 -0.058 0.000 1.121 128 G CA 1.383 46.459 45.100 -0.040 0.000 0.766 128 G HN 0.882 nan 8.290 nan 0.000 0.553 129 S N -0.600 115.063 115.700 -0.062 0.000 2.754 129 S HA 0.373 4.843 4.470 -0.000 0.000 0.223 129 S C 0.374 174.932 174.600 -0.069 0.000 0.951 129 S CA -0.513 57.648 58.200 -0.065 0.000 0.954 129 S CB -0.025 63.142 63.200 -0.056 0.000 0.780 129 S HN 0.179 nan 8.310 nan 0.000 0.509 130 L N 1.747 122.925 121.223 -0.076 0.000 2.307 130 L HA 0.670 5.010 4.340 -0.000 0.000 0.282 130 L C -0.693 176.117 176.870 -0.100 0.000 1.051 130 L CA 0.426 55.224 54.840 -0.070 0.000 0.804 130 L CB 1.738 43.757 42.059 -0.068 0.000 1.197 130 L HN 0.079 nan 8.230 nan 0.000 0.431 131 T N 6.133 120.615 114.554 -0.120 0.000 2.921 131 T HA 0.581 4.931 4.350 -0.000 0.000 0.297 131 T C -0.570 174.024 174.700 -0.178 0.000 1.013 131 T CA -0.181 61.824 62.100 -0.160 0.000 0.990 131 T CB 1.048 69.802 68.868 -0.191 0.000 1.023 131 T HN 0.445 nan 8.240 nan 0.000 0.447 132 I N 4.161 124.616 120.570 -0.192 0.000 2.362 132 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 132 I C 0.305 176.303 176.117 -0.199 0.000 0.994 132 I CA -0.877 60.303 61.300 -0.200 0.000 1.158 132 I CB 1.193 39.066 38.000 -0.211 0.000 1.315 132 I HN 0.462 nan 8.210 nan 0.000 0.451 133 R N 4.124 124.539 120.500 -0.142 0.000 2.532 133 R HA 0.835 5.175 4.340 -0.000 0.000 0.295 133 R C -0.729 175.554 176.300 -0.027 0.000 0.968 133 R CA -0.810 55.265 56.100 -0.041 0.000 0.916 133 R CB 2.066 32.394 30.300 0.047 0.000 1.124 133 R HN 0.484 nan 8.270 nan 0.000 0.463 134 S N 1.939 117.654 115.700 0.024 0.000 2.543 134 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 134 S C -2.826 171.852 174.600 0.130 0.000 1.152 134 S CA -1.365 56.894 58.200 0.098 0.000 0.910 134 S CB 1.883 65.188 63.200 0.176 0.000 1.105 134 S HN 0.449 nan 8.310 nan 0.000 0.465 135 P HA 0.318 nan 4.420 nan 0.000 0.268 135 P C -1.391 175.906 177.300 -0.005 0.000 1.205 135 P CA 0.148 63.148 63.100 -0.167 0.000 0.771 135 P CB 0.260 31.660 31.700 -0.499 0.000 0.858 136 W N 2.278 123.389 121.300 -0.316 0.000 3.118 136 W HA 0.561 5.221 4.660 -0.000 0.000 0.328 136 W C -0.403 175.938 176.519 -0.298 0.000 1.239 136 W CA 0.280 57.441 57.345 -0.307 0.000 1.176 136 W CB 1.692 30.934 29.460 -0.363 0.000 1.433 136 W HN 0.857 nan 8.180 nan 0.000 0.562 137 G N 1.027 109.302 108.800 -0.875 0.000 2.781 137 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.683 137 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.683 137 G C -0.086 174.471 174.900 -0.573 0.000 1.390 137 G CA -0.576 43.938 45.100 -0.977 0.000 0.850 137 G HN 1.787 nan 8.290 nan 0.000 0.557 138 C N -1.098 117.887 119.300 -0.526 0.000 2.705 138 C HA 0.722 5.182 4.460 -0.000 0.000 0.382 138 C C 1.634 176.491 174.990 -0.222 0.000 1.322 138 C CA 0.226 58.964 59.018 -0.467 0.000 2.290 138 C CB 1.102 28.681 27.740 -0.269 0.000 2.650 138 C HN 1.942 nan 8.230 nan 0.000 0.695 139 V N 2.304 122.098 119.914 -0.201 0.000 3.355 139 V HA 0.482 4.601 4.120 -0.000 0.000 0.330 139 V C 1.334 177.297 176.094 -0.217 0.000 1.479 139 V CA 1.365 63.583 62.300 -0.136 0.000 1.150 139 V CB -0.051 31.700 31.823 -0.120 0.000 1.044 139 V HN 1.891 nan 8.190 nan 0.000 0.501 140 G N 1.525 110.273 108.800 -0.086 0.000 2.336 140 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.233 140 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.233 140 G C 0.576 175.498 174.900 0.036 0.000 1.053 140 G CA 0.639 45.751 45.100 0.019 0.000 0.625 140 G HN 1.223 nan 8.290 nan 0.000 0.511 141 H N -1.103 118.087 119.070 0.200 0.000 3.234 141 H HA 0.387 4.943 4.556 -0.000 0.000 0.253 141 H C 1.631 177.111 175.328 0.253 0.000 1.171 141 H CA 0.717 56.929 56.048 0.273 0.000 0.990 141 H CB -0.264 29.661 29.762 0.272 0.000 2.344 141 H HN 0.596 nan 8.280 nan 0.000 0.713 142 G N 1.153 109.945 108.800 -0.012 0.000 2.650 142 G HA2 0.264 4.224 3.960 -0.000 0.000 0.214 142 G HA3 0.264 4.224 3.960 -0.000 0.000 0.214 142 G C 0.967 175.869 174.900 0.003 0.000 1.136 142 G CA 0.817 45.949 45.100 0.053 0.000 0.789 142 G HN 0.814 nan 8.290 nan 0.000 0.536 143 A N -0.533 122.343 122.820 0.094 0.000 5.695 143 A HA -0.253 4.066 4.320 -0.000 0.000 0.297 143 A C 1.514 179.080 177.584 -0.031 0.000 1.947 143 A CA 1.507 53.617 52.037 0.121 0.000 0.717 143 A CB -1.336 17.694 19.000 0.049 0.000 1.252 143 A HN 0.646 nan 8.150 nan 0.000 0.378 144 L N -2.198 118.918 121.223 -0.177 0.000 2.093 144 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 144 L C 1.927 178.385 176.870 -0.685 0.000 1.085 144 L CA 2.544 57.086 54.840 -0.497 0.000 0.755 144 L CB -0.482 41.044 42.059 -0.889 0.000 0.904 144 L HN 0.662 nan 8.230 nan 0.000 0.435 145 Y N -3.444 116.801 120.300 -0.091 0.000 2.612 145 Y HA 0.244 4.794 4.550 -0.000 0.000 0.250 145 Y C 1.173 176.988 175.900 -0.142 0.000 1.175 145 Y CA -0.282 57.748 58.100 -0.118 0.000 1.205 145 Y CB -0.223 38.218 38.460 -0.031 0.000 1.201 145 Y HN 0.207 nan 8.280 nan 0.000 0.532 146 H N -2.002 116.946 119.070 -0.203 0.000 2.885 146 H HA 0.288 4.844 4.556 -0.000 0.000 0.254 146 H C 0.721 175.946 175.328 -0.172 0.000 1.185 146 H CA 0.132 56.060 56.048 -0.201 0.000 1.029 146 H CB 0.925 30.586 29.762 -0.168 0.000 1.743 146 H HN 0.098 nan 8.280 nan 0.000 0.632 147 S N -0.126 115.418 115.700 -0.260 0.000 2.687 147 S HA 0.057 4.527 4.470 -0.000 0.000 0.247 147 S C 0.583 174.792 174.600 -0.653 0.000 1.050 147 S CA -0.324 57.488 58.200 -0.647 0.000 1.063 147 S CB 0.974 63.324 63.200 -1.418 0.000 1.039 147 S HN 0.318 nan 8.310 nan 0.000 0.580 148 Q N 1.690 121.262 119.800 -0.379 0.000 2.432 148 Q HA 0.296 4.636 4.340 -0.000 0.000 0.264 148 Q C -0.638 175.063 176.000 -0.498 0.000 1.035 148 Q CA 0.363 55.995 55.803 -0.285 0.000 0.908 148 Q CB 0.418 29.142 28.738 -0.023 0.000 1.280 148 Q HN 0.073 nan 8.270 nan 0.000 0.455 149 S N 2.717 118.154 115.700 -0.440 0.000 2.406 149 S HA 0.230 4.700 4.470 -0.000 0.000 0.224 149 S C -2.128 172.454 174.600 -0.029 0.000 1.426 149 S CA -1.047 56.776 58.200 -0.628 0.000 1.179 149 S CB 0.945 63.777 63.200 -0.613 0.000 1.042 149 S HN 0.445 nan 8.310 nan 0.000 0.479 150 P HA 0.026 nan 4.420 nan 0.000 0.253 150 P C 1.429 179.101 177.300 0.620 0.000 1.260 150 P CA 0.051 63.465 63.100 0.524 0.000 0.800 150 P CB 0.164 32.268 31.700 0.674 0.000 1.162 151 E N 0.875 121.333 120.200 0.431 0.000 2.118 151 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 151 E C 1.623 178.388 176.600 0.276 0.000 0.992 151 E CA 1.762 58.425 56.400 0.439 0.000 0.804 151 E CB -1.168 28.639 29.700 0.178 0.000 0.741 151 E HN 0.186 nan 8.360 nan 0.000 0.458 152 A N 0.631 123.520 122.820 0.116 0.000 1.972 152 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 152 A C 1.954 179.592 177.584 0.089 0.000 1.169 152 A CA 1.146 53.215 52.037 0.054 0.000 0.635 152 A CB -0.820 18.129 19.000 -0.085 0.000 0.810 152 A HN 0.228 nan 8.150 nan 0.000 0.446 153 F N -1.164 118.893 119.950 0.180 0.000 2.134 153 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 153 F C 1.893 177.748 175.800 0.091 0.000 1.097 153 F CA 1.255 59.308 58.000 0.088 0.000 1.264 153 F CB -0.784 38.182 39.000 -0.056 0.000 1.001 153 F HN 0.234 nan 8.300 nan 0.000 0.479 154 F N -0.254 120.035 119.950 0.566 0.000 2.456 154 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 154 F C 2.369 178.290 175.800 0.201 0.000 1.104 154 F CA 0.640 58.852 58.000 0.353 0.000 1.435 154 F CB -1.193 37.974 39.000 0.277 0.000 1.078 154 F HN -0.078 nan 8.300 nan 0.000 0.546 155 A N -0.976 122.018 122.820 0.290 0.000 2.070 155 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 155 A C 1.569 179.327 177.584 0.292 0.000 1.159 155 A CA 1.664 53.810 52.037 0.181 0.000 0.656 155 A CB -1.094 17.963 19.000 0.094 0.000 0.800 155 A HN 0.480 nan 8.150 nan 0.000 0.453 156 H N -1.812 117.374 119.070 0.194 0.000 2.538 156 H HA 0.255 4.811 4.556 -0.000 0.000 0.286 156 H C -0.238 175.168 175.328 0.129 0.000 1.035 156 H CA -0.442 55.706 56.048 0.166 0.000 1.169 156 H CB -0.449 29.414 29.762 0.168 0.000 1.417 156 H HN 0.306 nan 8.280 nan 0.000 0.567 157 C N 2.912 122.253 119.300 0.068 0.000 2.301 157 C HA 0.428 4.888 4.460 -0.000 0.000 0.313 157 C C -2.524 172.459 174.990 -0.012 0.000 1.121 157 C CA -2.202 56.804 59.018 -0.019 0.000 1.507 157 C CB -0.833 26.917 27.740 0.016 0.000 1.975 157 C HN 0.354 nan 8.230 nan 0.000 0.425 158 P HA 0.317 nan 4.420 nan 0.000 0.264 158 P C 0.855 178.124 177.300 -0.052 0.000 1.193 158 P CA 1.728 64.795 63.100 -0.056 0.000 0.763 158 P CB 0.536 32.168 31.700 -0.113 0.000 0.810 159 G N 2.255 111.040 108.800 -0.025 0.000 2.284 159 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.201 159 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.201 159 G C 0.069 174.970 174.900 0.002 0.000 0.998 159 G CA 0.108 45.203 45.100 -0.008 0.000 0.651 159 G HN 0.612 nan 8.290 nan 0.000 0.489 160 I N -1.818 118.753 120.570 0.001 0.000 2.797 160 I HA 0.866 5.035 4.170 -0.000 0.000 0.307 160 I C -0.472 175.628 176.117 -0.029 0.000 1.033 160 I CA -1.437 59.853 61.300 -0.017 0.000 1.071 160 I CB 1.935 39.927 38.000 -0.013 0.000 1.255 160 I HN -0.127 nan 8.210 nan 0.000 0.445 161 K N 2.881 123.241 120.400 -0.067 0.000 2.207 161 K HA 0.734 5.054 4.320 -0.000 0.000 0.255 161 K C -1.436 175.080 176.600 -0.140 0.000 0.941 161 K CA -0.926 55.313 56.287 -0.080 0.000 0.825 161 K CB 2.923 35.380 32.500 -0.072 0.000 1.119 161 K HN 0.450 nan 8.250 nan 0.000 0.430 162 V N 2.634 122.453 119.914 -0.159 0.000 2.483 162 V HA 0.362 4.482 4.120 -0.000 0.000 0.297 162 V C -0.766 175.185 176.094 -0.239 0.000 1.027 162 V CA -0.874 61.285 62.300 -0.235 0.000 0.855 162 V CB 1.827 33.545 31.823 -0.176 0.000 0.995 162 V HN 0.472 nan 8.190 nan 0.000 0.424 163 V N 6.304 126.065 119.914 -0.255 0.000 2.638 163 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 163 V C -0.599 175.268 176.094 -0.378 0.000 1.052 163 V CA -0.425 61.752 62.300 -0.205 0.000 0.885 163 V CB 2.196 34.014 31.823 -0.008 0.000 0.999 163 V HN 0.729 nan 8.190 nan 0.000 0.424 164 I N 6.723 127.061 120.570 -0.387 0.000 2.468 164 I HA 0.437 4.606 4.170 -0.000 0.000 0.285 164 I C -2.575 173.338 176.117 -0.340 0.000 1.039 164 I CA -1.668 59.305 61.300 -0.545 0.000 1.074 164 I CB 2.832 40.461 38.000 -0.618 0.000 1.228 164 I HN 0.436 nan 8.210 nan 0.000 0.436 165 P HA 0.337 nan 4.420 nan 0.000 0.281 165 P C -0.449 176.810 177.300 -0.070 0.000 1.264 165 P CA -0.614 62.419 63.100 -0.112 0.000 0.824 165 P CB 1.449 33.132 31.700 -0.028 0.000 1.092 166 R N -0.411 120.122 120.500 0.054 0.000 2.437 166 R HA 0.336 4.676 4.340 -0.000 0.000 0.257 166 R C 0.240 176.734 176.300 0.325 0.000 0.927 166 R CA -0.159 56.019 56.100 0.131 0.000 1.078 166 R CB 0.101 30.429 30.300 0.047 0.000 1.161 166 R HN 0.543 nan 8.270 nan 0.000 0.529 167 S N -1.336 114.506 115.700 0.237 0.000 2.661 167 S HA 0.407 4.877 4.470 -0.000 0.000 0.268 167 S C -2.629 172.057 174.600 0.143 0.000 1.162 167 S CA -1.226 57.123 58.200 0.248 0.000 0.817 167 S CB 2.172 65.689 63.200 0.529 0.000 1.141 167 S HN -0.227 nan 8.310 nan 0.000 0.477 168 P HA 0.064 nan 4.420 nan 0.000 0.215 168 P C 1.296 178.687 177.300 0.152 0.000 1.157 168 P CA 0.821 63.971 63.100 0.083 0.000 0.863 168 P CB -0.133 31.590 31.700 0.038 0.000 0.787 169 F N 0.564 120.583 119.950 0.116 0.000 2.134 169 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 169 F C 2.182 178.085 175.800 0.172 0.000 1.097 169 F CA 1.607 59.689 58.000 0.137 0.000 1.264 169 F CB -0.559 38.485 39.000 0.073 0.000 1.001 169 F HN -0.165 nan 8.300 nan 0.000 0.479 170 Q N 0.420 120.400 119.800 0.301 0.000 2.119 170 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 170 Q C 2.535 178.579 176.000 0.073 0.000 0.972 170 Q CA 1.374 57.295 55.803 0.198 0.000 0.847 170 Q CB -0.945 27.936 28.738 0.239 0.000 0.903 170 Q HN 0.553 nan 8.270 nan 0.000 0.433 171 A N 1.571 124.451 122.820 0.100 0.000 1.877 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 171 A C 2.151 179.724 177.584 -0.019 0.000 1.186 171 A CA 1.889 54.028 52.037 0.170 0.000 0.620 171 A CB -0.448 18.659 19.000 0.178 0.000 0.822 171 A HN 0.309 nan 8.150 nan 0.000 0.443 172 K N -0.681 119.626 120.400 -0.154 0.000 2.057 172 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 172 K C 2.030 178.258 176.600 -0.621 0.000 1.050 172 K CA 1.435 57.511 56.287 -0.352 0.000 0.935 172 K CB -0.568 31.740 32.500 -0.319 0.000 0.715 172 K HN 0.351 nan 8.250 nan 0.000 0.439 173 G N 1.244 109.589 108.800 -0.758 0.000 2.418 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 173 G C 1.478 176.148 174.900 -0.384 0.000 1.158 173 G CA 0.700 45.329 45.100 -0.785 0.000 0.771 173 G HN 0.226 nan 8.290 nan 0.000 0.545 174 L N -0.437 120.655 121.223 -0.219 0.000 2.109 174 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 174 L C 2.609 179.298 176.870 -0.303 0.000 1.086 174 L CA 0.217 54.991 54.840 -0.110 0.000 0.760 174 L CB -0.265 41.870 42.059 0.125 0.000 0.910 174 L HN 0.219 nan 8.230 nan 0.000 0.437 175 L N -0.218 120.646 121.223 -0.598 0.000 2.056 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 175 L C 2.244 178.768 176.870 -0.576 0.000 1.078 175 L CA 1.654 55.881 54.840 -1.022 0.000 0.749 175 L CB -0.418 40.947 42.059 -1.156 0.000 0.901 175 L HN 0.095 nan 8.230 nan 0.000 0.433 176 L N -1.153 119.794 121.223 -0.461 0.000 2.046 176 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 176 L C 2.489 179.194 176.870 -0.275 0.000 1.077 176 L CA 1.386 56.014 54.840 -0.354 0.000 0.747 176 L CB -0.613 41.221 42.059 -0.376 0.000 0.896 176 L HN 0.241 nan 8.230 nan 0.000 0.432 177 S N -1.107 114.440 115.700 -0.254 0.000 2.368 177 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 177 S C 2.126 176.625 174.600 -0.169 0.000 1.030 177 S CA 1.386 59.484 58.200 -0.170 0.000 0.999 177 S CB -0.368 62.758 63.200 -0.122 0.000 0.844 177 S HN 0.468 nan 8.310 nan 0.000 0.459 178 C N 1.309 120.478 119.300 -0.218 0.000 2.432 178 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 178 C C 2.418 177.290 174.990 -0.196 0.000 1.249 178 C CA 0.354 59.253 59.018 -0.199 0.000 1.725 178 C CB -1.347 26.244 27.740 -0.248 0.000 2.028 178 C HN 0.555 nan 8.230 nan 0.000 0.477 179 I N 0.718 121.144 120.570 -0.239 0.000 2.264 179 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 179 I C 2.310 178.337 176.117 -0.150 0.000 1.111 179 I CA 1.690 62.869 61.300 -0.202 0.000 1.382 179 I CB -0.433 37.431 38.000 -0.227 0.000 1.060 179 I HN 0.469 nan 8.210 nan 0.000 0.418 180 E N -0.116 119.999 120.200 -0.142 0.000 2.442 180 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 180 E C 0.445 176.993 176.600 -0.086 0.000 1.030 180 E CA -0.102 56.234 56.400 -0.106 0.000 0.869 180 E CB 0.052 29.691 29.700 -0.102 0.000 0.857 180 E HN 0.392 nan 8.360 nan 0.000 0.505 181 D N 0.772 121.117 120.400 -0.092 0.000 2.423 181 D HA -0.040 4.599 4.640 -0.000 0.000 0.238 181 D C 0.383 176.646 176.300 -0.061 0.000 1.142 181 D CA 0.138 54.096 54.000 -0.070 0.000 0.884 181 D CB 0.693 41.449 40.800 -0.074 0.000 1.199 181 D HN -0.293 nan 8.370 nan 0.000 0.438 182 K N 2.582 122.955 120.400 -0.044 0.000 2.708 182 K HA 0.224 4.544 4.320 -0.000 0.000 0.219 182 K C -0.626 175.959 176.600 -0.026 0.000 1.068 182 K CA -0.147 56.120 56.287 -0.034 0.000 1.212 182 K CB -0.646 31.840 32.500 -0.023 0.000 0.978 182 K HN 0.368 nan 8.250 nan 0.000 0.475 183 N N 0.879 119.556 118.700 -0.037 0.000 2.277 183 N HA 0.289 5.029 4.740 -0.000 0.000 0.286 183 N C -2.974 172.505 175.510 -0.051 0.000 1.140 183 N CA -1.525 51.507 53.050 -0.030 0.000 0.799 183 N CB 2.634 41.107 38.487 -0.024 0.000 1.596 183 N HN -0.132 nan 8.380 nan 0.000 0.473 184 P HA 0.147 nan 4.420 nan 0.000 0.267 184 P C -0.486 176.756 177.300 -0.096 0.000 1.209 184 P CA 0.013 63.069 63.100 -0.073 0.000 0.763 184 P CB 0.255 31.920 31.700 -0.057 0.000 0.816 185 C N 4.756 123.980 119.300 -0.127 0.000 2.507 185 C HA 0.567 5.027 4.460 -0.000 0.000 0.319 185 C C 0.547 175.401 174.990 -0.226 0.000 1.208 185 C CA -0.529 58.395 59.018 -0.158 0.000 1.619 185 C CB 0.897 28.554 27.740 -0.138 0.000 2.230 185 C HN 0.481 nan 8.230 nan 0.000 0.492 186 I N 2.542 122.918 120.570 -0.322 0.000 2.362 186 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 186 I C -0.806 175.004 176.117 -0.511 0.000 0.994 186 I CA -0.169 60.812 61.300 -0.532 0.000 1.158 186 I CB 1.008 38.485 38.000 -0.872 0.000 1.315 186 I HN 0.527 nan 8.210 nan 0.000 0.451 187 F N 7.686 127.280 119.950 -0.594 0.000 2.375 187 F HA 0.522 5.049 4.527 -0.000 0.000 0.361 187 F C -1.115 174.422 175.800 -0.439 0.000 1.117 187 F CA -0.719 57.008 58.000 -0.455 0.000 1.037 187 F CB 0.645 39.465 39.000 -0.299 0.000 1.192 187 F HN 0.141 nan 8.300 nan 0.000 0.452 188 F N 4.149 123.634 119.950 -0.774 0.000 2.391 188 F HA 0.341 4.868 4.527 -0.000 0.000 0.359 188 F C 0.143 175.406 175.800 -0.895 0.000 1.122 188 F CA -0.841 56.726 58.000 -0.722 0.000 1.120 188 F CB 1.051 39.495 39.000 -0.928 0.000 1.142 188 F HN 0.406 nan 8.300 nan 0.000 0.483 189 E N 5.339 125.328 120.200 -0.351 0.000 2.081 189 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 189 E C -2.436 173.935 176.600 -0.382 0.000 0.986 189 E CA -2.072 54.085 56.400 -0.405 0.000 0.796 189 E CB 0.814 30.395 29.700 -0.197 0.000 1.085 189 E HN 0.238 nan 8.360 nan 0.000 0.398 190 P HA -0.088 nan 4.420 nan 0.000 0.263 190 P C 0.243 177.243 177.300 -0.501 0.000 1.247 190 P CA 0.221 63.252 63.100 -0.116 0.000 0.876 190 P CB 0.256 31.941 31.700 -0.025 0.000 0.928 191 K N 4.195 124.257 120.400 -0.563 0.000 2.283 191 K HA -0.101 4.218 4.320 -0.000 0.000 0.202 191 K C 1.557 177.957 176.600 -0.334 0.000 1.048 191 K CA 1.059 56.864 56.287 -0.805 0.000 0.948 191 K CB -0.529 31.574 32.500 -0.662 0.000 0.742 191 K HN 0.310 nan 8.250 nan 0.000 0.458 192 I N 1.199 121.651 120.570 -0.196 0.000 2.756 192 I HA -0.137 4.033 4.170 -0.000 0.000 0.262 192 I C 1.450 177.558 176.117 -0.015 0.000 1.225 192 I CA 0.771 62.049 61.300 -0.038 0.000 1.472 192 I CB 0.191 38.171 38.000 -0.033 0.000 1.094 192 I HN 0.228 nan 8.210 nan 0.000 0.454 193 L N -1.104 120.025 121.223 -0.157 0.000 2.585 193 L HA -0.042 4.298 4.340 -0.000 0.000 0.226 193 L C 2.009 178.865 176.870 -0.023 0.000 1.113 193 L CA -0.084 54.680 54.840 -0.127 0.000 0.876 193 L CB -0.518 41.403 42.059 -0.230 0.000 1.072 193 L HN 0.157 nan 8.230 nan 0.000 0.468 194 Y N 1.149 121.456 120.300 0.011 0.000 2.102 194 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 194 Y C 2.709 178.717 175.900 0.179 0.000 1.178 194 Y CA 1.581 59.755 58.100 0.124 0.000 1.146 194 Y CB -0.295 38.279 38.460 0.191 0.000 0.968 194 Y HN 0.107 nan 8.280 nan 0.000 0.504 195 R N -1.965 118.737 120.500 0.337 0.000 2.221 195 R HA 0.250 4.590 4.340 -0.000 0.000 0.195 195 R C 2.340 178.692 176.300 0.087 0.000 0.956 195 R CA 0.627 56.858 56.100 0.218 0.000 1.064 195 R CB -0.150 30.312 30.300 0.270 0.000 1.049 195 R HN 0.196 nan 8.270 nan 0.000 0.534 196 A N 1.630 124.507 122.820 0.095 0.000 1.902 196 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 196 A C 1.158 178.699 177.584 -0.073 0.000 1.181 196 A CA 1.409 53.486 52.037 0.067 0.000 0.623 196 A CB -0.176 18.957 19.000 0.221 0.000 0.818 196 A HN 0.289 nan 8.150 nan 0.000 0.443 197 A N -0.593 122.054 122.820 -0.289 0.000 2.274 197 A HA 0.685 5.005 4.320 -0.000 0.000 0.309 197 A C -0.072 177.203 177.584 -0.515 0.000 1.226 197 A CA 0.236 51.753 52.037 -0.867 0.000 0.853 197 A CB 0.349 18.382 19.000 -1.610 0.000 1.146 197 A HN 1.436 nan 8.150 nan 0.000 0.518 198 A N 3.150 125.802 122.820 -0.280 0.000 2.398 198 A HA 0.779 5.099 4.320 -0.000 0.000 0.301 198 A C -0.578 177.090 177.584 0.140 0.000 1.041 198 A CA -0.239 51.763 52.037 -0.057 0.000 0.711 198 A CB 1.046 20.029 19.000 -0.028 0.000 1.240 198 A HN 1.112 nan 8.150 nan 0.000 0.420 199 E N 1.464 121.741 120.200 0.128 0.000 2.449 199 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 199 E C -1.325 175.346 176.600 0.119 0.000 1.059 199 E CA -0.996 55.508 56.400 0.175 0.000 0.854 199 E CB 0.630 30.500 29.700 0.284 0.000 1.465 199 E HN 0.338 nan 8.360 nan 0.000 0.462 200 E N 0.630 120.892 120.200 0.103 0.000 2.366 200 E HA 0.277 4.627 4.350 -0.000 0.000 0.266 200 E C -0.683 176.008 176.600 0.152 0.000 1.015 200 E CA -0.072 56.381 56.400 0.089 0.000 0.906 200 E CB 1.462 31.193 29.700 0.053 0.000 0.979 200 E HN 0.311 nan 8.360 nan 0.000 0.443 201 V N 5.912 125.905 119.914 0.132 0.000 2.577 201 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 201 V C -2.318 173.835 176.094 0.098 0.000 1.042 201 V CA -2.219 60.176 62.300 0.159 0.000 0.872 201 V CB 2.111 34.006 31.823 0.120 0.000 0.998 201 V HN 0.476 nan 8.190 nan 0.000 0.423 202 P HA 0.212 nan 4.420 nan 0.000 0.265 202 P C 0.864 178.235 177.300 0.117 0.000 1.193 202 P CA 0.317 63.444 63.100 0.045 0.000 0.765 202 P CB 0.707 32.339 31.700 -0.114 0.000 0.823 203 I N 0.602 121.227 120.570 0.092 0.000 2.546 203 I HA -0.095 4.075 4.170 -0.000 0.000 0.255 203 I C 1.304 177.473 176.117 0.088 0.000 1.163 203 I CA 1.124 62.471 61.300 0.077 0.000 1.457 203 I CB -0.085 37.950 38.000 0.057 0.000 1.092 203 I HN 0.364 nan 8.210 nan 0.000 0.434 204 E N 1.657 121.927 120.200 0.116 0.000 2.280 204 E HA 0.300 4.650 4.350 -0.000 0.000 0.261 204 E C -2.203 174.494 176.600 0.162 0.000 1.088 204 E CA -2.324 54.145 56.400 0.114 0.000 0.915 204 E CB -0.058 29.708 29.700 0.111 0.000 1.141 204 E HN -0.061 nan 8.360 nan 0.000 0.433 205 P HA 0.126 nan 4.420 nan 0.000 0.275 205 P C -0.997 176.397 177.300 0.156 0.000 1.228 205 P CA 0.105 63.226 63.100 0.035 0.000 0.786 205 P CB 0.208 31.886 31.700 -0.036 0.000 0.927 206 Y N -0.833 119.437 120.300 -0.050 0.000 2.638 206 Y HA 0.629 5.179 4.550 -0.000 0.000 0.335 206 Y C -1.422 174.435 175.900 -0.072 0.000 1.155 206 Y CA -1.391 56.715 58.100 0.009 0.000 1.046 206 Y CB 0.696 39.193 38.460 0.062 0.000 1.303 206 Y HN 0.195 nan 8.280 nan 0.000 0.460 207 N N 0.955 119.681 118.700 0.044 0.000 2.272 207 N HA 0.701 5.441 4.740 -0.000 0.000 0.305 207 N C -1.707 173.840 175.510 0.062 0.000 1.103 207 N CA -0.626 52.385 53.050 -0.065 0.000 0.791 207 N CB 2.484 40.956 38.487 -0.026 0.000 1.356 207 N HN 0.666 nan 8.380 nan 0.000 0.486 208 I N 2.205 122.768 120.570 -0.012 0.000 2.433 208 I HA 0.403 4.572 4.170 -0.000 0.000 0.292 208 I C -2.113 174.025 176.117 0.035 0.000 1.001 208 I CA -2.272 59.071 61.300 0.072 0.000 1.119 208 I CB 2.146 40.189 38.000 0.071 0.000 1.289 208 I HN 0.297 nan 8.210 nan 0.000 0.438 209 P HA 0.115 nan 4.420 nan 0.000 0.268 209 P C -0.766 176.550 177.300 0.027 0.000 1.205 209 P CA 0.015 63.137 63.100 0.035 0.000 0.771 209 P CB 0.801 32.530 31.700 0.048 0.000 0.858 210 L N 1.586 122.813 121.223 0.008 0.000 2.421 210 L HA 0.163 4.503 4.340 -0.000 0.000 0.263 210 L C 1.184 178.063 176.870 0.015 0.000 1.122 210 L CA -0.471 54.371 54.840 0.003 0.000 0.804 210 L CB 0.092 42.141 42.059 -0.017 0.000 1.150 210 L HN 0.497 nan 8.230 nan 0.000 0.457 211 S N 0.496 116.209 115.700 0.021 0.000 3.635 211 S HA -0.154 4.316 4.470 -0.000 0.000 0.328 211 S C -0.256 174.374 174.600 0.050 0.000 1.135 211 S CA 0.596 58.819 58.200 0.039 0.000 0.942 211 S CB -1.125 62.087 63.200 0.021 0.000 0.930 211 S HN 0.633 nan 8.310 nan 0.000 0.512 212 Q N -0.309 119.527 119.800 0.060 0.000 2.290 212 Q HA 0.691 5.030 4.340 -0.000 0.000 0.269 212 Q C -0.049 176.006 176.000 0.090 0.000 1.016 212 Q CA -0.001 55.844 55.803 0.069 0.000 0.754 212 Q CB 2.063 30.837 28.738 0.061 0.000 1.247 212 Q HN 0.442 nan 8.270 nan 0.000 0.451 213 A N 2.250 125.136 122.820 0.111 0.000 2.296 213 A HA 0.451 4.771 4.320 -0.000 0.000 0.264 213 A C -0.207 177.441 177.584 0.107 0.000 1.097 213 A CA -0.183 51.931 52.037 0.127 0.000 0.811 213 A CB 0.658 19.757 19.000 0.165 0.000 1.072 213 A HN 0.692 nan 8.150 nan 0.000 0.495 214 E N 0.590 120.853 120.200 0.106 0.000 2.218 214 E HA 0.467 4.817 4.350 -0.000 0.000 0.263 214 E C -1.658 174.989 176.600 0.078 0.000 0.879 214 E CA -0.588 55.866 56.400 0.090 0.000 0.762 214 E CB 1.547 31.304 29.700 0.095 0.000 1.166 214 E HN 0.372 nan 8.360 nan 0.000 0.415 215 V N 7.327 127.281 119.914 0.066 0.000 2.415 215 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 215 V C 1.296 177.414 176.094 0.040 0.000 1.042 215 V CA 0.235 62.566 62.300 0.053 0.000 1.000 215 V CB 0.169 32.019 31.823 0.045 0.000 1.015 215 V HN 0.696 nan 8.190 nan 0.000 0.478 216 I N 1.440 122.029 120.570 0.032 0.000 3.728 216 I HA 0.338 4.507 4.170 -0.000 0.000 0.307 216 I C 0.669 176.790 176.117 0.008 0.000 1.276 216 I CA 0.551 61.862 61.300 0.019 0.000 1.285 216 I CB 0.212 38.220 38.000 0.013 0.000 1.038 216 I HN 0.632 nan 8.210 nan 0.000 0.445 217 Q N 2.077 121.884 119.800 0.011 0.000 2.313 217 Q HA 0.307 4.647 4.340 -0.000 0.000 0.255 217 Q C -1.282 174.725 176.000 0.010 0.000 0.944 217 Q CA -0.465 55.341 55.803 0.005 0.000 0.881 217 Q CB 2.020 30.757 28.738 -0.000 0.000 1.375 217 Q HN 0.357 nan 8.270 nan 0.000 0.422 218 E N 1.143 121.348 120.200 0.009 0.000 2.354 218 E HA 0.583 4.932 4.350 -0.000 0.000 0.269 218 E C -0.231 176.375 176.600 0.009 0.000 1.036 218 E CA -0.052 56.355 56.400 0.011 0.000 0.876 218 E CB 1.356 31.062 29.700 0.010 0.000 1.009 218 E HN 0.675 nan 8.360 nan 0.000 0.416 219 G N -0.279 108.528 108.800 0.011 0.000 2.684 219 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 219 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 219 G C -0.081 174.825 174.900 0.010 0.000 1.425 219 G CA -0.381 44.725 45.100 0.009 0.000 0.822 219 G HN 0.449 nan 8.290 nan 0.000 0.482 220 S N -1.631 114.074 115.700 0.008 0.000 2.604 220 S HA 0.192 4.662 4.470 -0.000 0.000 0.235 220 S C 0.400 175.004 174.600 0.006 0.000 1.043 220 S CA 0.382 58.587 58.200 0.008 0.000 0.997 220 S CB 0.641 63.845 63.200 0.007 0.000 0.956 220 S HN 0.343 nan 8.310 nan 0.000 0.535 221 D N 1.193 121.596 120.400 0.005 0.000 2.324 221 D HA 0.321 4.961 4.640 -0.000 0.000 0.212 221 D C 0.382 176.681 176.300 -0.002 0.000 0.984 221 D CA 0.636 54.637 54.000 0.002 0.000 0.885 221 D CB 1.131 41.933 40.800 0.003 0.000 0.996 221 D HN 0.340 nan 8.370 nan 0.000 0.505 222 V N -0.038 119.875 119.914 -0.001 0.000 3.120 222 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 222 V C -1.489 174.606 176.094 0.001 0.000 1.238 222 V CA -0.471 61.826 62.300 -0.006 0.000 1.008 222 V CB 2.372 34.185 31.823 -0.016 0.000 1.064 222 V HN -0.071 nan 8.190 nan 0.000 0.434 223 T N 6.746 121.301 114.554 0.003 0.000 2.794 223 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 223 T C -0.611 174.093 174.700 0.008 0.000 0.987 223 T CA -0.236 61.873 62.100 0.015 0.000 0.993 223 T CB 0.837 69.723 68.868 0.030 0.000 0.939 223 T HN 0.544 nan 8.240 nan 0.000 0.449 224 L N 3.442 124.671 121.223 0.010 0.000 2.333 224 L HA 0.740 5.080 4.340 -0.000 0.000 0.280 224 L C -0.722 176.159 176.870 0.018 0.000 1.004 224 L CA -1.111 53.727 54.840 -0.003 0.000 0.820 224 L CB 1.751 43.800 42.059 -0.016 0.000 1.247 224 L HN 0.313 nan 8.230 nan 0.000 0.416 225 V N 2.126 122.051 119.914 0.018 0.000 2.656 225 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 225 V C -0.072 176.027 176.094 0.008 0.000 1.051 225 V CA -0.313 62.031 62.300 0.074 0.000 0.893 225 V CB 1.655 33.566 31.823 0.147 0.000 0.999 225 V HN 0.979 nan 8.190 nan 0.000 0.426 226 A N 3.685 126.528 122.820 0.038 0.000 2.493 226 A HA 1.027 5.347 4.320 -0.000 0.000 0.300 226 A C -2.201 175.452 177.584 0.115 0.000 1.152 226 A CA -0.527 51.389 52.037 -0.202 0.000 0.643 226 A CB 1.576 20.431 19.000 -0.242 0.000 1.316 226 A HN 1.439 nan 8.150 nan 0.000 0.469 227 W N -2.491 118.844 121.300 0.058 0.000 3.025 227 W HA 0.673 5.333 4.660 -0.000 0.000 0.343 227 W C 0.433 176.960 176.519 0.014 0.000 1.246 227 W CA -0.410 56.936 57.345 0.001 0.000 1.178 227 W CB 0.114 29.558 29.460 -0.026 0.000 1.463 227 W HN 2.380 nan 8.180 nan 0.000 0.578 228 G N 0.610 109.493 108.800 0.140 0.000 2.564 228 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 228 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 228 G C 0.675 175.614 174.900 0.065 0.000 1.242 228 G CA 1.143 46.282 45.100 0.065 0.000 0.951 228 G HN 1.145 nan 8.290 nan 0.000 0.564 229 T N 0.292 114.923 114.554 0.127 0.000 2.803 229 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 229 T C 2.253 176.963 174.700 0.017 0.000 1.052 229 T CA 2.237 64.350 62.100 0.022 0.000 1.136 229 T CB -0.222 68.543 68.868 -0.171 0.000 0.864 229 T HN 0.631 nan 8.240 nan 0.000 0.467 230 Q N 0.846 120.651 119.800 0.009 0.000 2.297 230 Q HA -0.055 4.285 4.340 -0.000 0.000 0.208 230 Q C 2.053 177.997 176.000 -0.093 0.000 0.981 230 Q CA 0.795 56.572 55.803 -0.042 0.000 0.876 230 Q CB -0.700 27.946 28.738 -0.154 0.000 0.921 230 Q HN 0.401 nan 8.270 nan 0.000 0.446 231 V N 0.287 120.104 119.914 -0.162 0.000 2.407 231 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 231 V C 1.938 177.890 176.094 -0.238 0.000 1.055 231 V CA 2.036 64.202 62.300 -0.223 0.000 1.049 231 V CB -0.693 30.947 31.823 -0.306 0.000 0.662 231 V HN 0.533 nan 8.190 nan 0.000 0.455 232 H N -0.825 118.277 119.070 0.052 0.000 2.428 232 H HA -0.003 4.553 4.556 -0.000 0.000 0.296 232 H C 2.359 177.723 175.328 0.061 0.000 1.062 232 H CA 1.510 57.607 56.048 0.082 0.000 1.350 232 H CB -0.199 29.681 29.762 0.197 0.000 1.403 232 H HN 0.338 nan 8.280 nan 0.000 0.533 233 V N 2.221 122.214 119.914 0.130 0.000 2.307 233 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 233 V C 2.697 178.795 176.094 0.007 0.000 1.045 233 V CA 1.741 64.091 62.300 0.083 0.000 1.024 233 V CB -0.557 31.326 31.823 0.099 0.000 0.651 233 V HN 0.407 nan 8.190 nan 0.000 0.449 234 I N -1.647 118.910 120.570 -0.022 0.000 2.546 234 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 234 I C 2.558 178.660 176.117 -0.026 0.000 1.163 234 I CA 1.361 62.639 61.300 -0.037 0.000 1.457 234 I CB -0.608 37.360 38.000 -0.053 0.000 1.092 234 I HN 0.097 nan 8.210 nan 0.000 0.434 235 R N 1.640 122.130 120.500 -0.017 0.000 2.081 235 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 235 R C 2.211 178.500 176.300 -0.018 0.000 1.131 235 R CA 2.225 58.319 56.100 -0.011 0.000 0.960 235 R CB -0.265 30.040 30.300 0.008 0.000 0.856 235 R HN 0.465 nan 8.270 nan 0.000 0.436 236 E N 0.188 120.377 120.200 -0.020 0.000 2.072 236 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 236 E C 1.938 178.483 176.600 -0.091 0.000 0.985 236 E CA 1.331 57.695 56.400 -0.061 0.000 0.801 236 E CB -0.242 29.414 29.700 -0.074 0.000 0.750 236 E HN 0.142 nan 8.360 nan 0.000 0.452 237 V N 0.913 120.782 119.914 -0.075 0.000 2.407 237 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 237 V C 2.384 178.480 176.094 0.003 0.000 1.055 237 V CA 1.791 64.063 62.300 -0.047 0.000 1.049 237 V CB -0.999 30.814 31.823 -0.017 0.000 0.662 237 V HN 0.465 nan 8.190 nan 0.000 0.455 238 A N -0.717 122.099 122.820 -0.007 0.000 1.908 238 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 238 A C 2.568 180.153 177.584 0.001 0.000 1.181 238 A CA 2.321 54.361 52.037 0.005 0.000 0.627 238 A CB -0.803 18.195 19.000 -0.004 0.000 0.818 238 A HN 0.500 nan 8.150 nan 0.000 0.445 239 S N -0.899 114.786 115.700 -0.024 0.000 2.368 239 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 239 S C 2.100 176.674 174.600 -0.043 0.000 1.030 239 S CA 1.801 59.980 58.200 -0.035 0.000 0.999 239 S CB -0.438 62.730 63.200 -0.053 0.000 0.844 239 S HN 0.530 nan 8.310 nan 0.000 0.459 240 M N 0.995 120.546 119.600 -0.082 0.000 2.117 240 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 240 M C 2.492 178.809 176.300 0.029 0.000 1.065 240 M CA 1.571 56.784 55.300 -0.144 0.000 1.114 240 M CB -0.530 31.840 32.600 -0.384 0.000 1.361 240 M HN 0.463 nan 8.290 nan 0.000 0.408 241 A N 0.372 123.286 122.820 0.156 0.000 1.902 241 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 241 A C 2.170 179.822 177.584 0.113 0.000 1.181 241 A CA 1.975 54.144 52.037 0.219 0.000 0.623 241 A CB -0.668 18.413 19.000 0.135 0.000 0.818 241 A HN 0.466 nan 8.150 nan 0.000 0.443 242 K N -0.414 120.021 120.400 0.058 0.000 2.002 242 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 242 K C 2.089 178.709 176.600 0.033 0.000 1.048 242 K CA 1.831 58.139 56.287 0.035 0.000 0.930 242 K CB -0.176 32.334 32.500 0.015 0.000 0.714 242 K HN 0.402 nan 8.250 nan 0.000 0.438 243 E N 0.881 121.094 120.200 0.021 0.000 2.051 243 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 243 E C 1.481 178.101 176.600 0.033 0.000 0.991 243 E CA 1.868 58.276 56.400 0.013 0.000 0.799 243 E CB 0.154 29.846 29.700 -0.013 0.000 0.748 243 E HN 0.291 nan 8.360 nan 0.000 0.449 244 K N -0.819 119.615 120.400 0.057 0.000 2.314 244 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 244 K C 1.412 178.089 176.600 0.128 0.000 1.045 244 K CA 0.650 56.995 56.287 0.097 0.000 0.988 244 K CB 0.453 33.029 32.500 0.127 0.000 0.783 244 K HN 0.159 nan 8.250 nan 0.000 0.484 245 L N -1.103 120.196 121.223 0.126 0.000 3.039 245 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 245 L C 0.736 177.641 176.870 0.058 0.000 1.169 245 L CA -0.043 54.855 54.840 0.096 0.000 0.986 245 L CB 0.888 43.007 42.059 0.100 0.000 1.377 245 L HN 0.281 nan 8.230 nan 0.000 0.575 246 G N 1.618 110.449 108.800 0.051 0.000 2.198 246 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 246 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 246 G C 0.039 174.956 174.900 0.028 0.000 1.025 246 G CA 0.248 45.368 45.100 0.033 0.000 0.769 246 G HN 0.126 nan 8.290 nan 0.000 0.507 247 V N 0.420 120.355 119.914 0.035 0.000 2.439 247 V HA 0.639 4.759 4.120 -0.000 0.000 0.282 247 V C 0.815 176.922 176.094 0.021 0.000 1.039 247 V CA 0.166 62.481 62.300 0.025 0.000 0.913 247 V CB 1.822 33.659 31.823 0.024 0.000 0.983 247 V HN 0.468 nan 8.190 nan 0.000 0.460 248 S N 4.539 120.248 115.700 0.014 0.000 2.411 248 S HA 0.330 4.800 4.470 -0.000 0.000 0.294 248 S C -0.313 174.292 174.600 0.009 0.000 1.115 248 S CA -0.530 57.676 58.200 0.011 0.000 1.071 248 S CB -0.183 63.022 63.200 0.009 0.000 0.967 248 S HN 0.819 nan 8.310 nan 0.000 0.488 249 C N 4.436 123.742 119.300 0.009 0.000 2.341 249 C HA 0.514 4.974 4.460 -0.000 0.000 0.338 249 C C 0.371 175.365 174.990 0.008 0.000 1.257 249 C CA -0.867 58.155 59.018 0.007 0.000 1.883 249 C CB 0.407 28.151 27.740 0.006 0.000 2.334 249 C HN 0.900 nan 8.230 nan 0.000 0.524 250 E N 1.686 121.892 120.200 0.010 0.000 2.115 250 E HA 0.490 4.840 4.350 -0.000 0.000 0.282 250 E C -1.127 175.483 176.600 0.017 0.000 0.987 250 E CA -0.192 56.217 56.400 0.015 0.000 0.797 250 E CB 0.749 30.462 29.700 0.021 0.000 1.086 250 E HN 0.545 nan 8.360 nan 0.000 0.397 251 V N 6.832 126.755 119.914 0.016 0.000 2.370 251 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 251 V C 0.013 176.125 176.094 0.030 0.000 1.029 251 V CA -0.517 61.792 62.300 0.015 0.000 0.870 251 V CB 1.002 32.825 31.823 0.001 0.000 0.984 251 V HN 0.661 nan 8.190 nan 0.000 0.451 252 I N 3.676 124.274 120.570 0.046 0.000 2.436 252 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 252 I C -0.822 175.352 176.117 0.096 0.000 1.010 252 I CA -0.552 60.794 61.300 0.077 0.000 1.098 252 I CB 2.175 40.237 38.000 0.104 0.000 1.266 252 I HN 0.500 nan 8.210 nan 0.000 0.434 253 D N 5.545 126.005 120.400 0.100 0.000 2.317 253 D HA 0.153 4.793 4.640 -0.000 0.000 0.234 253 D C 0.458 176.863 176.300 0.175 0.000 1.112 253 D CA -0.385 53.690 54.000 0.125 0.000 0.840 253 D CB 1.664 42.514 40.800 0.084 0.000 1.078 253 D HN 0.395 nan 8.370 nan 0.000 0.486 254 L N 5.503 126.885 121.223 0.266 0.000 2.093 254 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 254 L C 1.822 178.771 176.870 0.131 0.000 1.085 254 L CA 1.528 56.511 54.840 0.239 0.000 0.755 254 L CB -0.178 42.061 42.059 0.300 0.000 0.904 254 L HN 0.639 nan 8.230 nan 0.000 0.435 255 R N -2.616 117.945 120.500 0.101 0.000 1.384 255 R HA -0.217 4.123 4.340 -0.000 0.000 0.053 255 R C 0.334 176.589 176.300 -0.074 0.000 0.951 255 R CA 1.941 58.053 56.100 0.022 0.000 1.970 255 R CB -2.499 27.835 30.300 0.056 0.000 0.294 255 R HN 0.412 nan 8.270 nan 0.000 0.723 256 T N 1.636 116.159 114.554 -0.052 0.000 2.758 256 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 256 T C 1.291 175.881 174.700 -0.183 0.000 0.981 256 T CA -0.560 61.479 62.100 -0.102 0.000 0.965 256 T CB 1.547 70.402 68.868 -0.021 0.000 0.927 256 T HN 0.117 nan 8.240 nan 0.000 0.448 257 I N 3.132 123.471 120.570 -0.386 0.000 2.193 257 I HA 0.113 4.283 4.170 -0.000 0.000 0.240 257 I C 1.017 176.840 176.117 -0.489 0.000 1.084 257 I CA 1.435 62.299 61.300 -0.726 0.000 1.365 257 I CB -0.313 37.154 38.000 -0.888 0.000 1.064 257 I HN 0.614 nan 8.210 nan 0.000 0.410 258 I N -2.189 118.241 120.570 -0.233 0.000 2.656 258 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 258 I C -3.044 173.076 176.117 0.006 0.000 1.144 258 I CA -2.186 59.109 61.300 -0.009 0.000 1.038 258 I CB 2.214 40.228 38.000 0.024 0.000 1.244 258 I HN -0.259 nan 8.210 nan 0.000 0.420 259 P HA 0.133 nan 4.420 nan 0.000 0.276 259 P C -0.895 176.511 177.300 0.176 0.000 1.235 259 P CA -0.018 63.153 63.100 0.118 0.000 0.772 259 P CB 0.297 32.023 31.700 0.043 0.000 0.871 260 W N 2.559 123.884 121.300 0.043 0.000 2.359 260 W HA 0.373 5.033 4.660 -0.000 0.000 0.344 260 W C -0.337 176.220 176.519 0.063 0.000 1.170 260 W CA -0.754 56.626 57.345 0.058 0.000 1.296 260 W CB 0.012 29.574 29.460 0.169 0.000 1.197 260 W HN 0.258 nan 8.180 nan 0.000 0.618 261 D N 1.784 122.339 120.400 0.257 0.000 2.551 261 D HA 0.132 4.771 4.640 -0.000 0.000 0.223 261 D C 1.271 177.544 176.300 -0.045 0.000 1.144 261 D CA -0.106 53.930 54.000 0.059 0.000 1.025 261 D CB 0.351 41.227 40.800 0.126 0.000 1.085 261 D HN 0.157 nan 8.370 nan 0.000 0.506 262 V N 2.457 122.054 119.914 -0.529 0.000 2.332 262 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 262 V C 1.755 177.714 176.094 -0.225 0.000 1.055 262 V CA 1.655 63.511 62.300 -0.741 0.000 1.038 262 V CB -0.258 31.034 31.823 -0.886 0.000 0.651 262 V HN 0.405 nan 8.190 nan 0.000 0.450 263 D N -0.129 120.180 120.400 -0.152 0.000 2.117 263 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 263 D C 2.305 178.605 176.300 0.000 0.000 0.987 263 D CA 1.851 55.814 54.000 -0.061 0.000 0.829 263 D CB -0.524 40.245 40.800 -0.051 0.000 0.961 263 D HN 0.387 nan 8.370 nan 0.000 0.460 264 T N 1.177 115.748 114.554 0.028 0.000 2.821 264 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 264 T C 1.893 176.649 174.700 0.093 0.000 1.046 264 T CA 0.449 62.587 62.100 0.064 0.000 1.139 264 T CB 0.030 68.948 68.868 0.083 0.000 0.871 264 T HN 0.057 nan 8.240 nan 0.000 0.454 265 I N 1.068 121.722 120.570 0.141 0.000 2.202 265 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 265 I C 2.693 178.888 176.117 0.129 0.000 1.091 265 I CA 0.609 62.020 61.300 0.185 0.000 1.368 265 I CB -1.616 36.596 38.000 0.355 0.000 1.058 265 I HN 0.323 nan 8.210 nan 0.000 0.410 266 C N 0.729 120.087 119.300 0.097 0.000 2.440 266 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 266 C C 2.874 177.893 174.990 0.049 0.000 1.295 266 C CA 0.618 59.677 59.018 0.068 0.000 1.738 266 C CB -0.856 26.906 27.740 0.036 0.000 1.987 266 C HN 0.494 nan 8.230 nan 0.000 0.492 267 K N 0.944 121.368 120.400 0.040 0.000 2.063 267 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 267 K C 2.273 178.895 176.600 0.037 0.000 1.048 267 K CA 1.802 58.109 56.287 0.032 0.000 0.928 267 K CB -0.310 32.207 32.500 0.028 0.000 0.713 267 K HN 0.422 nan 8.250 nan 0.000 0.442 268 S N -0.127 115.602 115.700 0.048 0.000 2.368 268 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 268 S C 1.863 176.486 174.600 0.038 0.000 1.029 268 S CA 1.253 59.480 58.200 0.045 0.000 0.988 268 S CB -0.117 63.118 63.200 0.057 0.000 0.838 268 S HN 0.229 nan 8.310 nan 0.000 0.462 269 V N 2.000 121.941 119.914 0.045 0.000 2.515 269 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 269 V C 2.220 178.328 176.094 0.024 0.000 1.058 269 V CA 1.498 63.818 62.300 0.034 0.000 1.064 269 V CB -0.637 31.213 31.823 0.045 0.000 0.675 269 V HN 0.502 nan 8.190 nan 0.000 0.461 270 I N 0.114 120.701 120.570 0.027 0.000 2.264 270 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 270 I C 2.560 178.686 176.117 0.015 0.000 1.111 270 I CA 1.861 63.174 61.300 0.021 0.000 1.382 270 I CB -0.322 37.692 38.000 0.023 0.000 1.060 270 I HN 0.311 nan 8.210 nan 0.000 0.418 271 K N 0.654 121.064 120.400 0.016 0.000 2.007 271 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 271 K C 2.178 178.784 176.600 0.009 0.000 1.047 271 K CA 2.024 58.319 56.287 0.013 0.000 0.937 271 K CB -0.091 32.419 32.500 0.016 0.000 0.718 271 K HN 0.375 nan 8.250 nan 0.000 0.438 272 T N -3.378 111.182 114.554 0.010 0.000 2.978 272 T HA 0.134 4.484 4.350 -0.000 0.000 0.262 272 T C 1.530 176.228 174.700 -0.003 0.000 1.063 272 T CA 0.917 63.020 62.100 0.005 0.000 1.140 272 T CB -0.109 68.762 68.868 0.006 0.000 0.886 272 T HN 0.464 nan 8.240 nan 0.000 0.470 273 G N 1.654 110.451 108.800 -0.005 0.000 2.184 273 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 273 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 273 G C 0.129 175.011 174.900 -0.031 0.000 0.975 273 G CA 0.208 45.297 45.100 -0.018 0.000 0.642 273 G HN 0.797 nan 8.290 nan 0.000 0.536 274 R N -1.221 119.264 120.500 -0.024 0.000 2.698 274 R HA 0.756 5.096 4.340 -0.000 0.000 0.275 274 R C -1.448 174.836 176.300 -0.027 0.000 1.001 274 R CA -0.910 55.167 56.100 -0.039 0.000 0.896 274 R CB 2.148 32.425 30.300 -0.039 0.000 1.218 274 R HN 0.369 nan 8.270 nan 0.000 0.462 275 L N 2.511 123.711 121.223 -0.039 0.000 2.455 275 L HA 0.604 4.943 4.340 -0.000 0.000 0.264 275 L C -1.962 174.881 176.870 -0.045 0.000 0.968 275 L CA -0.601 54.225 54.840 -0.024 0.000 0.827 275 L CB 2.216 44.273 42.059 -0.004 0.000 1.317 275 L HN 0.691 nan 8.230 nan 0.000 0.407 276 L N 5.499 126.697 121.223 -0.042 0.000 2.409 276 L HA 0.710 5.050 4.340 -0.000 0.000 0.272 276 L C -1.495 175.337 176.870 -0.064 0.000 0.980 276 L CA -0.347 54.454 54.840 -0.065 0.000 0.826 276 L CB 1.598 43.614 42.059 -0.070 0.000 1.268 276 L HN 0.688 nan 8.230 nan 0.000 0.407 277 I N 3.641 124.157 120.570 -0.091 0.000 2.474 277 I HA 0.510 4.680 4.170 -0.000 0.000 0.294 277 I C -0.282 175.708 176.117 -0.211 0.000 1.005 277 I CA -0.296 60.942 61.300 -0.103 0.000 1.113 277 I CB 2.089 40.054 38.000 -0.058 0.000 1.289 277 I HN 0.511 nan 8.210 nan 0.000 0.436 278 S N 4.075 119.607 115.700 -0.280 0.000 2.536 278 S HA 0.785 5.255 4.470 -0.000 0.000 0.287 278 S C -1.336 172.980 174.600 -0.473 0.000 1.101 278 S CA -0.500 57.484 58.200 -0.360 0.000 0.950 278 S CB 0.779 63.829 63.200 -0.250 0.000 1.056 278 S HN 0.776 nan 8.310 nan 0.000 0.481 279 H N 0.533 119.386 119.070 -0.361 0.000 3.079 279 H HA 0.489 5.045 4.556 -0.000 0.000 0.356 279 H C 0.149 175.350 175.328 -0.212 0.000 1.221 279 H CA -0.774 55.033 56.048 -0.401 0.000 1.185 279 H CB 0.208 29.739 29.762 -0.385 0.000 1.882 279 H HN 0.470 nan 8.280 nan 0.000 0.543 280 E N 1.261 121.478 120.200 0.028 0.000 2.153 280 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 280 E C 0.741 177.439 176.600 0.163 0.000 0.988 280 E CA 1.037 57.455 56.400 0.031 0.000 0.811 280 E CB 0.093 29.750 29.700 -0.072 0.000 0.746 280 E HN 0.666 nan 8.360 nan 0.000 0.466 281 A N 2.373 125.306 122.820 0.188 0.000 2.466 281 A HA 0.137 4.457 4.320 -0.000 0.000 0.238 281 A C -2.260 175.480 177.584 0.259 0.000 1.074 281 A CA -1.088 51.040 52.037 0.151 0.000 0.774 281 A CB -0.170 18.789 19.000 -0.067 0.000 1.015 281 A HN -0.124 nan 8.150 nan 0.000 0.498 282 P HA 0.011 nan 4.420 nan 0.000 0.267 282 P C 1.036 178.441 177.300 0.175 0.000 1.200 282 P CA -0.268 62.932 63.100 0.167 0.000 0.772 282 P CB 0.411 32.194 31.700 0.139 0.000 0.855 283 L N 3.369 124.646 121.223 0.090 0.000 1.956 283 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 283 L C 0.583 177.493 176.870 0.067 0.000 1.073 283 L CA 2.157 57.029 54.840 0.054 0.000 0.762 283 L CB -1.498 40.559 42.059 -0.004 0.000 0.889 283 L HN 0.276 nan 8.230 nan 0.000 0.433 284 T N 0.784 115.363 114.554 0.042 0.000 2.829 284 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 284 T C 0.953 175.653 174.700 0.000 0.000 0.970 284 T CA 0.618 62.730 62.100 0.019 0.000 1.168 284 T CB 0.027 68.903 68.868 0.015 0.000 0.911 284 T HN 0.777 nan 8.240 nan 0.000 0.535 285 G N 3.006 111.801 108.800 -0.009 0.000 2.179 285 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 285 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 285 G C 0.561 175.441 174.900 -0.033 0.000 0.977 285 G CA -0.127 44.947 45.100 -0.042 0.000 0.641 285 G HN 1.131 nan 8.290 nan 0.000 0.533 286 G N -1.024 107.804 108.800 0.046 0.000 2.636 286 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 286 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 286 G C 0.632 175.648 174.900 0.194 0.000 1.216 286 G CA 0.218 45.387 45.100 0.115 0.000 0.854 286 G HN 0.435 nan 8.290 nan 0.000 0.572 287 F N 1.691 121.653 119.950 0.020 0.000 2.451 287 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 287 F C 2.575 178.465 175.800 0.150 0.000 1.101 287 F CA 1.034 59.051 58.000 0.030 0.000 1.436 287 F CB -0.024 38.905 39.000 -0.118 0.000 1.074 287 F HN 0.409 nan 8.300 nan 0.000 0.553 288 A N -1.162 121.896 122.820 0.397 0.000 2.019 288 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 288 A C 2.408 179.931 177.584 -0.101 0.000 1.164 288 A CA 1.667 53.779 52.037 0.125 0.000 0.644 288 A CB -1.210 17.805 19.000 0.025 0.000 0.805 288 A HN 0.388 nan 8.150 nan 0.000 0.449 289 S N -0.446 115.213 115.700 -0.068 0.000 2.359 289 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 289 S C 2.054 176.540 174.600 -0.190 0.000 1.035 289 S CA 1.999 60.139 58.200 -0.100 0.000 1.018 289 S CB -0.288 62.879 63.200 -0.054 0.000 0.876 289 S HN 0.640 nan 8.310 nan 0.000 0.448 290 E N 0.946 120.916 120.200 -0.382 0.000 2.072 290 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 290 E C 1.856 178.184 176.600 -0.454 0.000 0.985 290 E CA 1.446 57.574 56.400 -0.453 0.000 0.801 290 E CB -0.504 28.719 29.700 -0.795 0.000 0.750 290 E HN 0.686 nan 8.360 nan 0.000 0.452 291 I N -0.025 120.099 120.570 -0.743 0.000 2.226 291 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 291 I C 2.536 178.582 176.117 -0.117 0.000 1.100 291 I CA 1.251 62.210 61.300 -0.568 0.000 1.374 291 I CB -0.449 37.207 38.000 -0.574 0.000 1.057 291 I HN 0.134 nan 8.210 nan 0.000 0.413 292 S N 0.306 115.935 115.700 -0.118 0.000 2.348 292 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 292 S C 2.277 176.882 174.600 0.008 0.000 1.033 292 S CA 2.130 60.308 58.200 -0.038 0.000 1.010 292 S CB -0.228 62.940 63.200 -0.055 0.000 0.891 292 S HN 0.418 nan 8.310 nan 0.000 0.442 293 S N 0.761 116.458 115.700 -0.005 0.000 2.359 293 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 293 S C 2.056 176.702 174.600 0.077 0.000 1.035 293 S CA 1.908 60.126 58.200 0.030 0.000 1.018 293 S CB -1.123 62.088 63.200 0.018 0.000 0.876 293 S HN 0.686 nan 8.310 nan 0.000 0.448 294 T N 2.045 116.675 114.554 0.128 0.000 2.708 294 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 294 T C 1.940 176.741 174.700 0.170 0.000 1.037 294 T CA 1.218 63.435 62.100 0.195 0.000 1.146 294 T CB -0.446 68.673 68.868 0.418 0.000 0.865 294 T HN 0.171 nan 8.240 nan 0.000 0.435 295 V N 1.770 121.795 119.914 0.185 0.000 2.343 295 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 295 V C 2.747 178.909 176.094 0.113 0.000 1.051 295 V CA 1.606 63.993 62.300 0.146 0.000 1.036 295 V CB -0.615 31.288 31.823 0.132 0.000 0.654 295 V HN 0.482 nan 8.190 nan 0.000 0.451 296 Q N 0.195 120.059 119.800 0.106 0.000 2.124 296 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 296 Q C 2.130 178.227 176.000 0.162 0.000 0.977 296 Q CA 2.150 58.036 55.803 0.138 0.000 0.850 296 Q CB -0.059 28.752 28.738 0.121 0.000 0.901 296 Q HN 0.751 nan 8.270 nan 0.000 0.429 297 E N -0.221 120.041 120.200 0.102 0.000 2.106 297 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 297 E C 1.846 178.486 176.600 0.067 0.000 0.984 297 E CA 1.019 57.455 56.400 0.061 0.000 0.806 297 E CB 0.186 29.909 29.700 0.040 0.000 0.750 297 E HN 0.314 nan 8.360 nan 0.000 0.458 298 E N -0.718 119.528 120.200 0.078 0.000 2.340 298 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 298 E C 0.935 177.584 176.600 0.082 0.000 0.996 298 E CA 0.441 56.878 56.400 0.063 0.000 0.869 298 E CB 0.498 30.223 29.700 0.042 0.000 0.835 298 E HN 0.237 nan 8.360 nan 0.000 0.493 299 C N 0.833 120.198 119.300 0.108 0.000 2.969 299 C HA 0.294 4.754 4.460 -0.000 0.000 0.260 299 C C 1.662 176.727 174.990 0.126 0.000 1.618 299 C CA -1.142 57.934 59.018 0.097 0.000 1.774 299 C CB -1.810 25.969 27.740 0.065 0.000 3.063 299 C HN 0.248 nan 8.230 nan 0.000 0.506 300 F N 2.122 122.076 119.950 0.008 0.000 2.087 300 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 300 F C 1.943 177.746 175.800 0.004 0.000 1.100 300 F CA 1.830 59.833 58.000 0.005 0.000 1.226 300 F CB -0.010 38.993 39.000 0.006 0.000 0.983 300 F HN 0.115 nan 8.300 nan 0.000 0.479 301 L N -0.030 121.269 121.223 0.126 0.000 2.275 301 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 301 L C 1.399 178.242 176.870 -0.045 0.000 1.119 301 L CA 1.547 56.397 54.840 0.017 0.000 0.790 301 L CB -1.979 40.131 42.059 0.085 0.000 0.919 301 L HN 0.311 nan 8.230 nan 0.000 0.443 302 N N -0.900 117.782 118.700 -0.030 0.000 2.356 302 N HA 0.089 4.829 4.740 -0.000 0.000 0.178 302 N C 0.432 175.905 175.510 -0.061 0.000 1.075 302 N CA -0.102 52.929 53.050 -0.032 0.000 0.889 302 N CB 0.281 38.766 38.487 -0.002 0.000 0.999 302 N HN 0.161 nan 8.380 nan 0.000 0.464 303 L N 1.683 122.845 121.223 -0.102 0.000 2.433 303 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 303 L C 0.936 177.723 176.870 -0.138 0.000 1.128 303 L CA 0.241 55.010 54.840 -0.118 0.000 0.875 303 L CB 0.724 42.701 42.059 -0.138 0.000 1.171 303 L HN 0.256 nan 8.230 nan 0.000 0.463 304 E N 2.688 122.831 120.200 -0.095 0.000 2.400 304 E HA 0.200 4.549 4.350 -0.000 0.000 0.195 304 E C 0.198 176.752 176.600 -0.075 0.000 1.012 304 E CA 0.109 56.471 56.400 -0.062 0.000 0.875 304 E CB 0.670 30.357 29.700 -0.022 0.000 0.859 304 E HN 0.708 nan 8.360 nan 0.000 0.498 305 A N 1.741 124.449 122.820 -0.186 0.000 2.609 305 A HA 0.497 4.817 4.320 -0.000 0.000 0.291 305 A C -2.729 174.601 177.584 -0.424 0.000 1.096 305 A CA -1.382 50.387 52.037 -0.445 0.000 0.684 305 A CB 0.978 19.767 19.000 -0.353 0.000 1.282 305 A HN -0.170 nan 8.150 nan 0.000 0.412 306 P HA 0.337 nan 4.420 nan 0.000 0.271 306 P C -0.495 176.676 177.300 -0.216 0.000 1.218 306 P CA 0.140 63.050 63.100 -0.316 0.000 0.780 306 P CB 0.403 31.923 31.700 -0.299 0.000 0.901 307 I N 1.385 121.874 120.570 -0.134 0.000 2.648 307 I HA -0.000 4.170 4.170 -0.000 0.000 0.284 307 I C 0.970 177.028 176.117 -0.099 0.000 1.153 307 I CA 0.605 61.847 61.300 -0.097 0.000 1.426 307 I CB 0.177 38.142 38.000 -0.059 0.000 1.381 307 I HN 0.274 nan 8.210 nan 0.000 0.571 308 S N 6.492 122.134 115.700 -0.096 0.000 2.525 308 S HA 0.543 5.013 4.470 -0.000 0.000 0.290 308 S C -0.289 174.245 174.600 -0.109 0.000 1.152 308 S CA -0.800 57.341 58.200 -0.098 0.000 1.072 308 S CB 1.262 64.405 63.200 -0.095 0.000 1.027 308 S HN 0.464 nan 8.310 nan 0.000 0.500 309 R N 1.636 122.061 120.500 -0.124 0.000 2.409 309 R HA 0.500 4.840 4.340 -0.000 0.000 0.313 309 R C -1.559 174.622 176.300 -0.199 0.000 0.953 309 R CA -0.512 55.482 56.100 -0.175 0.000 0.849 309 R CB 1.621 31.820 30.300 -0.167 0.000 1.171 309 R HN 0.347 nan 8.270 nan 0.000 0.458 310 V N 4.091 123.860 119.914 -0.242 0.000 2.313 310 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 310 V C -0.118 175.771 176.094 -0.342 0.000 1.017 310 V CA -0.447 61.709 62.300 -0.239 0.000 0.823 310 V CB 0.887 32.599 31.823 -0.186 0.000 1.010 310 V HN 0.885 nan 8.190 nan 0.000 0.443 311 C N 2.651 121.731 119.300 -0.367 0.000 3.235 311 C HA 0.869 5.329 4.460 -0.000 0.000 0.351 311 C C 1.117 175.834 174.990 -0.455 0.000 1.520 311 C CA -0.867 57.911 59.018 -0.400 0.000 1.474 311 C CB 1.650 29.149 27.740 -0.402 0.000 2.019 311 C HN 0.897 nan 8.230 nan 0.000 0.446 312 G N -0.445 108.139 108.800 -0.360 0.000 2.606 312 G HA2 0.443 4.403 3.960 -0.000 0.000 0.252 312 G HA3 0.443 4.403 3.960 -0.000 0.000 0.252 312 G C -0.989 173.557 174.900 -0.590 0.000 1.206 312 G CA 0.145 44.805 45.100 -0.733 0.000 0.861 312 G HN 0.527 nan 8.290 nan 0.000 0.561 313 Y N -0.745 119.173 120.300 -0.637 0.000 2.330 313 Y HA 0.120 4.669 4.550 -0.000 0.000 0.341 313 Y C 1.116 177.068 175.900 0.086 0.000 1.278 313 Y CA -0.571 57.428 58.100 -0.168 0.000 1.453 313 Y CB 0.638 39.028 38.460 -0.117 0.000 1.342 313 Y HN 0.335 nan 8.280 nan 0.000 0.590 314 D N 1.306 121.849 120.400 0.238 0.000 2.801 314 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 314 D C -0.001 176.386 176.300 0.144 0.000 1.128 314 D CA 0.220 54.314 54.000 0.156 0.000 1.003 314 D CB -0.522 40.331 40.800 0.089 0.000 1.110 314 D HN 0.610 nan 8.370 nan 0.000 0.477 315 T N -2.832 111.844 114.554 0.204 0.000 2.841 315 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 315 T C -2.862 171.865 174.700 0.046 0.000 1.166 315 T CA -1.937 60.233 62.100 0.116 0.000 1.007 315 T CB 1.984 70.929 68.868 0.130 0.000 1.253 315 T HN -0.261 nan 8.240 nan 0.000 0.511 316 P HA 0.385 nan 4.420 nan 0.000 0.274 316 P C -1.119 176.057 177.300 -0.207 0.000 1.246 316 P CA -0.620 62.436 63.100 -0.073 0.000 0.795 316 P CB 0.180 31.836 31.700 -0.073 0.000 1.006 317 F N 3.593 123.326 119.950 -0.361 0.000 2.466 317 F HA 0.238 4.765 4.527 -0.000 0.000 0.363 317 F C -1.893 173.720 175.800 -0.313 0.000 1.109 317 F CA -2.193 55.490 58.000 -0.528 0.000 1.161 317 F CB 0.135 38.885 39.000 -0.418 0.000 1.117 317 F HN 0.154 nan 8.300 nan 0.000 0.539 318 P HA 0.045 nan 4.420 nan 0.000 0.277 318 P C 0.090 177.496 177.300 0.175 0.000 1.240 318 P CA -0.014 63.107 63.100 0.036 0.000 0.798 318 P CB 1.162 32.963 31.700 0.168 0.000 0.979 319 H N 1.646 120.744 119.070 0.046 0.000 2.281 319 H HA -0.040 4.516 4.556 -0.000 0.000 0.310 319 H C 1.438 176.752 175.328 -0.023 0.000 1.052 319 H CA 0.896 56.965 56.048 0.036 0.000 1.331 319 H CB -0.104 29.654 29.762 -0.006 0.000 1.419 319 H HN 0.180 nan 8.280 nan 0.000 0.518 320 I N 0.836 121.111 120.570 -0.492 0.000 2.614 320 I HA -0.191 3.979 4.170 -0.000 0.000 0.258 320 I C 0.940 176.827 176.117 -0.383 0.000 1.189 320 I CA 0.881 61.810 61.300 -0.619 0.000 1.462 320 I CB -0.287 37.315 38.000 -0.663 0.000 1.092 320 I HN 0.222 nan 8.210 nan 0.000 0.442 321 F N -0.149 119.848 119.950 0.078 0.000 2.732 321 F HA 0.158 4.685 4.527 -0.000 0.000 0.303 321 F C 2.103 178.025 175.800 0.203 0.000 1.110 321 F CA 0.015 58.144 58.000 0.215 0.000 1.355 321 F CB -1.027 38.068 39.000 0.159 0.000 1.081 321 F HN 0.132 nan 8.300 nan 0.000 0.565 322 E N 1.702 122.021 120.200 0.198 0.000 2.114 322 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 322 E C -0.665 175.998 176.600 0.106 0.000 1.008 322 E CA 1.681 58.168 56.400 0.146 0.000 0.810 322 E CB -0.800 29.037 29.700 0.227 0.000 0.739 322 E HN 0.202 nan 8.360 nan 0.000 0.456 323 P HA -0.150 nan 4.420 nan 0.000 0.218 323 P C 0.446 177.543 177.300 -0.340 0.000 1.146 323 P CA 1.269 64.238 63.100 -0.219 0.000 0.813 323 P CB -0.070 31.384 31.700 -0.409 0.000 0.778 324 F N -4.134 115.902 119.950 0.144 0.000 2.754 324 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 324 F C 2.162 178.065 175.800 0.172 0.000 1.122 324 F CA 0.265 58.354 58.000 0.148 0.000 1.400 324 F CB -0.751 38.343 39.000 0.156 0.000 1.117 324 F HN -0.098 nan 8.300 nan 0.000 0.587 325 Y N 1.630 122.005 120.300 0.126 0.000 2.301 325 Y HA 0.185 4.735 4.550 -0.000 0.000 0.295 325 Y C 1.191 176.925 175.900 -0.276 0.000 1.119 325 Y CA -0.341 57.737 58.100 -0.037 0.000 1.162 325 Y CB -0.070 38.227 38.460 -0.271 0.000 1.046 325 Y HN -0.049 nan 8.280 nan 0.000 0.538 326 I N 1.654 122.108 120.570 -0.194 0.000 2.754 326 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 326 I C -2.155 173.763 176.117 -0.333 0.000 1.166 326 I CA -2.006 59.135 61.300 -0.265 0.000 1.417 326 I CB 0.533 38.422 38.000 -0.185 0.000 1.382 326 I HN 0.062 nan 8.210 nan 0.000 0.588 327 P HA 0.104 nan 4.420 nan 0.000 0.237 327 P C -0.962 176.254 177.300 -0.140 0.000 1.788 327 P CA -0.204 62.734 63.100 -0.270 0.000 1.061 327 P CB -0.450 31.077 31.700 -0.289 0.000 1.967 328 D N 1.316 121.665 120.400 -0.084 0.000 2.346 328 D HA -0.055 4.584 4.640 -0.000 0.000 0.249 328 D C 1.544 177.841 176.300 -0.005 0.000 1.308 328 D CA -0.452 53.550 54.000 0.004 0.000 0.987 328 D CB 0.743 41.580 40.800 0.062 0.000 1.114 328 D HN 0.148 nan 8.370 nan 0.000 0.529 329 K N -0.861 119.503 120.400 -0.058 0.000 2.147 329 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 329 K C 1.870 178.329 176.600 -0.236 0.000 1.049 329 K CA 1.004 57.167 56.287 -0.207 0.000 0.936 329 K CB -0.482 31.792 32.500 -0.376 0.000 0.722 329 K HN 0.563 nan 8.250 nan 0.000 0.446 330 W N 1.920 123.259 121.300 0.064 0.000 2.418 330 W HA 0.084 4.743 4.660 -0.000 0.000 0.292 330 W C 2.186 178.766 176.519 0.102 0.000 1.213 330 W CA 0.328 57.731 57.345 0.097 0.000 1.283 330 W CB 0.193 29.686 29.460 0.055 0.000 1.119 330 W HN -0.028 nan 8.180 nan 0.000 0.542 331 K N -0.617 119.918 120.400 0.224 0.000 2.062 331 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 331 K C 1.885 178.515 176.600 0.050 0.000 1.051 331 K CA 1.529 57.881 56.287 0.109 0.000 0.941 331 K CB -0.740 31.767 32.500 0.011 0.000 0.719 331 K HN 0.160 nan 8.250 nan 0.000 0.440 332 C N 0.189 119.500 119.300 0.019 0.000 2.453 332 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 332 C C 2.553 177.553 174.990 0.017 0.000 1.262 332 C CA 0.320 59.327 59.018 -0.017 0.000 1.718 332 C CB -0.828 26.888 27.740 -0.041 0.000 2.031 332 C HN 0.466 nan 8.230 nan 0.000 0.480 333 Y N 2.178 122.451 120.300 -0.045 0.000 2.128 333 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 333 Y C 2.115 178.038 175.900 0.038 0.000 1.154 333 Y CA 2.295 60.382 58.100 -0.023 0.000 1.149 333 Y CB -0.662 37.765 38.460 -0.055 0.000 0.976 333 Y HN 0.345 nan 8.280 nan 0.000 0.505 334 D N -0.265 120.160 120.400 0.041 0.000 2.144 334 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 334 D C 2.191 178.429 176.300 -0.103 0.000 0.984 334 D CA 1.448 55.424 54.000 -0.040 0.000 0.834 334 D CB -0.338 40.525 40.800 0.105 0.000 0.955 334 D HN 0.454 nan 8.370 nan 0.000 0.465 335 A N -0.065 122.713 122.820 -0.071 0.000 1.898 335 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 335 A C 2.082 179.602 177.584 -0.107 0.000 1.181 335 A CA 1.151 53.144 52.037 -0.074 0.000 0.620 335 A CB -0.788 18.171 19.000 -0.068 0.000 0.819 335 A HN 0.367 nan 8.150 nan 0.000 0.442 336 L N -0.022 121.113 121.223 -0.146 0.000 2.046 336 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 336 L C 2.384 179.139 176.870 -0.192 0.000 1.077 336 L CA 2.310 57.058 54.840 -0.154 0.000 0.747 336 L CB -0.728 41.239 42.059 -0.154 0.000 0.896 336 L HN 0.474 nan 8.230 nan 0.000 0.432 337 R N -0.305 120.003 120.500 -0.320 0.000 2.083 337 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 337 R C 2.287 178.512 176.300 -0.126 0.000 1.137 337 R CA 1.924 57.852 56.100 -0.286 0.000 0.951 337 R CB -0.138 29.928 30.300 -0.389 0.000 0.851 337 R HN 0.382 nan 8.270 nan 0.000 0.434 338 K N -0.030 120.314 120.400 -0.092 0.000 2.097 338 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 338 K C 2.149 178.763 176.600 0.024 0.000 1.049 338 K CA 1.660 57.934 56.287 -0.021 0.000 0.933 338 K CB -0.149 32.347 32.500 -0.008 0.000 0.717 338 K HN 0.271 nan 8.250 nan 0.000 0.442 339 M N 0.781 120.374 119.600 -0.012 0.000 2.132 339 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 339 M C 1.807 178.126 176.300 0.031 0.000 1.065 339 M CA 1.263 56.563 55.300 -0.000 0.000 1.122 339 M CB 0.124 32.688 32.600 -0.060 0.000 1.365 339 M HN 0.042 nan 8.290 nan 0.000 0.411 340 I N 1.071 121.637 120.570 -0.007 0.000 2.226 340 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 340 I C 1.631 177.765 176.117 0.029 0.000 1.100 340 I CA 1.471 62.771 61.300 0.001 0.000 1.374 340 I CB -1.789 36.194 38.000 -0.029 0.000 1.057 340 I HN 0.356 nan 8.210 nan 0.000 0.413 341 N N -0.130 118.584 118.700 0.024 0.000 2.512 341 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 341 N C 0.756 176.286 175.510 0.035 0.000 1.073 341 N CA 0.207 53.268 53.050 0.018 0.000 0.911 341 N CB -0.470 38.016 38.487 -0.002 0.000 0.964 341 N HN 0.329 nan 8.380 nan 0.000 0.447 342 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758