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 2bej_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLD PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQEA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.019 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.510 32.500 0.016 0.000 1.064 6 V N 5.389 125.317 119.914 0.022 0.000 2.385 6 V HA 0.329 4.449 4.120 -0.000 0.000 0.269 6 V C 0.889 176.999 176.094 0.028 0.000 1.043 6 V CA -0.054 62.261 62.300 0.025 0.000 0.906 6 V CB 1.196 33.036 31.823 0.028 0.000 0.995 6 V HN 0.741 nan 8.190 nan 0.000 0.467 7 R N 2.979 123.495 120.500 0.026 0.000 2.215 7 R HA 0.332 4.672 4.340 -0.000 0.000 0.190 7 R C 0.412 176.725 176.300 0.022 0.000 0.968 7 R CA -0.137 55.980 56.100 0.029 0.000 1.122 7 R CB 0.492 30.813 30.300 0.034 0.000 1.151 7 R HN 0.486 nan 8.270 nan 0.000 0.582 8 R N 1.272 121.783 120.500 0.017 0.000 2.265 8 R HA 0.434 4.774 4.340 -0.000 0.000 0.319 8 R C -0.758 175.547 176.300 0.008 0.000 1.006 8 R CA -0.186 55.919 56.100 0.007 0.000 0.880 8 R CB 1.442 31.746 30.300 0.006 0.000 1.077 8 R HN 0.025 nan 8.270 nan 0.000 0.454 9 I N 2.197 122.769 120.570 0.002 0.000 2.418 9 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 9 I C -0.105 176.013 176.117 0.002 0.000 1.008 9 I CA -0.712 60.594 61.300 0.011 0.000 1.104 9 I CB 2.049 40.061 38.000 0.020 0.000 1.264 9 I HN 0.621 nan 8.210 nan 0.000 0.438 10 A N 7.401 130.225 122.820 0.008 0.000 2.327 10 A HA 0.706 5.026 4.320 -0.000 0.000 0.283 10 A C -0.618 176.973 177.584 0.012 0.000 1.127 10 A CA -0.404 51.636 52.037 0.005 0.000 0.810 10 A CB 0.592 19.595 19.000 0.004 0.000 1.066 10 A HN 0.570 nan 8.150 nan 0.000 0.492 11 L N 2.126 123.353 121.223 0.007 0.000 2.276 11 L HA 0.677 5.017 4.340 -0.000 0.000 0.286 11 L C 0.311 177.189 176.870 0.013 0.000 1.024 11 L CA 0.277 55.126 54.840 0.014 0.000 0.826 11 L CB 0.110 42.173 42.059 0.006 0.000 1.211 11 L HN 0.896 nan 8.230 nan 0.000 0.422 12 A N 5.200 128.029 122.820 0.015 0.000 2.572 12 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 12 A C -0.797 176.793 177.584 0.010 0.000 1.072 12 A CA -0.626 51.418 52.037 0.011 0.000 0.691 12 A CB 2.380 21.384 19.000 0.007 0.000 1.291 12 A HN 0.853 nan 8.150 nan 0.000 0.404 13 N N 0.156 118.865 118.700 0.015 0.000 3.355 13 N HA 0.136 4.876 4.740 -0.000 0.000 0.238 13 N C -0.004 175.523 175.510 0.028 0.000 1.466 13 N CA -0.743 52.317 53.050 0.017 0.000 0.882 13 N CB 0.607 39.108 38.487 0.023 0.000 1.406 13 N HN 0.496 nan 8.380 nan 0.000 0.500 14 Q N 0.357 120.179 119.800 0.037 0.000 2.002 14 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 14 Q C -0.080 175.945 176.000 0.041 0.000 0.988 14 Q CA 1.647 57.474 55.803 0.040 0.000 0.843 14 Q CB -0.183 28.587 28.738 0.052 0.000 0.908 14 Q HN 0.386 nan 8.270 nan 0.000 0.420 15 K N 0.267 120.704 120.400 0.062 0.000 2.120 15 K HA 0.306 4.625 4.320 -0.000 0.000 0.245 15 K C 0.058 176.685 176.600 0.044 0.000 1.024 15 K CA 0.164 56.483 56.287 0.052 0.000 0.906 15 K CB 0.685 33.235 32.500 0.083 0.000 1.051 15 K HN 0.198 nan 8.250 nan 0.000 0.491 16 G N -1.490 107.328 108.800 0.030 0.000 2.531 16 G HA2 0.450 4.410 3.960 -0.000 0.000 0.313 16 G HA3 0.450 4.410 3.960 -0.000 0.000 0.313 16 G C 0.286 175.210 174.900 0.039 0.000 1.238 16 G CA -0.460 44.658 45.100 0.029 0.000 0.994 16 G HN 0.735 nan 8.290 nan 0.000 0.493 17 G N -2.300 106.522 108.800 0.037 0.000 2.168 17 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.257 17 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.257 17 G C 0.912 175.852 174.900 0.067 0.000 0.997 17 G CA 1.315 46.442 45.100 0.044 0.000 0.708 17 G HN 1.826 nan 8.290 nan 0.000 0.520 18 V N -3.544 116.415 119.914 0.074 0.000 3.660 18 V HA 0.663 4.783 4.120 -0.000 0.000 0.276 18 V C 1.761 177.901 176.094 0.078 0.000 1.317 18 V CA 1.020 63.373 62.300 0.089 0.000 1.097 18 V CB 0.174 32.057 31.823 0.100 0.000 0.863 18 V HN 2.101 nan 8.190 nan 0.000 0.438 19 G N 0.674 109.517 108.800 0.072 0.000 2.143 19 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.175 19 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.175 19 G C 0.628 175.572 174.900 0.073 0.000 1.004 19 G CA 0.309 45.459 45.100 0.085 0.000 0.671 19 G HN 0.429 nan 8.290 nan 0.000 0.512 20 K N -0.214 120.215 120.400 0.049 0.000 1.991 20 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 20 K C 2.601 179.206 176.600 0.009 0.000 1.049 20 K CA 2.009 58.314 56.287 0.031 0.000 0.932 20 K CB -0.362 32.152 32.500 0.023 0.000 0.717 20 K HN 0.304 nan 8.250 nan 0.000 0.441 21 T N 0.823 115.380 114.554 0.005 0.000 2.708 21 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 21 T C 1.953 176.628 174.700 -0.041 0.000 1.037 21 T CA 1.911 64.002 62.100 -0.015 0.000 1.146 21 T CB -0.450 68.414 68.868 -0.006 0.000 0.865 21 T HN 0.304 nan 8.240 nan 0.000 0.435 22 T N 1.766 116.307 114.554 -0.023 0.000 2.699 22 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 22 T C 2.215 176.786 174.700 -0.215 0.000 1.036 22 T CA 1.731 63.792 62.100 -0.064 0.000 1.147 22 T CB -0.666 68.227 68.868 0.042 0.000 0.862 22 T HN 0.409 nan 8.240 nan 0.000 0.446 23 T N 1.659 116.164 114.554 -0.081 0.000 2.812 23 T HA 0.124 4.474 4.350 -0.000 0.000 0.264 23 T C 2.462 177.062 174.700 -0.165 0.000 1.042 23 T CA 0.919 62.972 62.100 -0.077 0.000 1.140 23 T CB -0.520 68.434 68.868 0.144 0.000 0.870 23 T HN 0.426 nan 8.240 nan 0.000 0.445 24 A N 1.467 124.217 122.820 -0.116 0.000 1.865 24 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 24 A C 2.282 179.734 177.584 -0.219 0.000 1.191 24 A CA 1.431 53.386 52.037 -0.136 0.000 0.623 24 A CB -0.894 18.053 19.000 -0.088 0.000 0.826 24 A HN 0.499 nan 8.150 nan 0.000 0.444 25 I N -0.159 120.293 120.570 -0.197 0.000 2.142 25 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 25 I C 2.092 178.045 176.117 -0.273 0.000 1.078 25 I CA 1.411 62.602 61.300 -0.182 0.000 1.343 25 I CB -0.402 37.549 38.000 -0.082 0.000 1.046 25 I HN 0.346 nan 8.210 nan 0.000 0.405 26 N N 0.510 118.983 118.700 -0.377 0.000 2.300 26 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 26 N C 1.984 177.367 175.510 -0.211 0.000 1.016 26 N CA 0.851 53.661 53.050 -0.400 0.000 0.876 26 N CB -0.091 37.933 38.487 -0.773 0.000 0.979 26 N HN 0.317 nan 8.380 nan 0.000 0.432 27 L N 0.987 122.078 121.223 -0.220 0.000 2.012 27 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 27 L C 2.440 179.216 176.870 -0.158 0.000 1.073 27 L CA 1.208 56.004 54.840 -0.074 0.000 0.748 27 L CB -0.515 41.499 42.059 -0.075 0.000 0.891 27 L HN 0.114 nan 8.230 nan 0.000 0.431 28 A N -0.010 122.588 122.820 -0.370 0.000 1.883 28 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 28 A C 2.528 179.823 177.584 -0.482 0.000 1.186 28 A CA 2.000 53.638 52.037 -0.665 0.000 0.624 28 A CB -0.865 17.255 19.000 -1.468 0.000 0.822 28 A HN 0.448 nan 8.150 nan 0.000 0.444 29 A N -1.558 121.058 122.820 -0.341 0.000 1.892 29 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 29 A C 2.084 179.519 177.584 -0.247 0.000 1.188 29 A CA 1.944 53.888 52.037 -0.156 0.000 0.631 29 A CB -0.789 18.029 19.000 -0.303 0.000 0.822 29 A HN 0.642 nan 8.150 nan 0.000 0.447 30 Y N -0.792 119.501 120.300 -0.013 0.000 2.448 30 Y HA 0.194 4.744 4.550 0.000 0.000 0.289 30 Y C 2.058 177.963 175.900 0.008 0.000 1.114 30 Y CA 0.499 58.607 58.100 0.013 0.000 1.235 30 Y CB -0.199 38.276 38.460 0.025 0.000 1.045 30 Y HN 0.151 nan 8.280 nan 0.000 0.554 31 L N -0.902 120.379 121.223 0.096 0.000 2.093 31 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 31 L C 2.619 179.525 176.870 0.059 0.000 1.085 31 L CA 1.047 55.921 54.840 0.057 0.000 0.755 31 L CB -0.699 41.363 42.059 0.005 0.000 0.904 31 L HN 0.207 nan 8.230 nan 0.000 0.435 32 A N 0.257 123.112 122.820 0.058 0.000 1.902 32 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 32 A C 2.361 179.997 177.584 0.085 0.000 1.181 32 A CA 1.539 53.636 52.037 0.100 0.000 0.623 32 A CB -0.487 18.625 19.000 0.188 0.000 0.818 32 A HN 0.306 nan 8.150 nan 0.000 0.443 33 R N -0.786 119.763 120.500 0.082 0.000 2.189 33 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 33 R C 1.452 177.808 176.300 0.094 0.000 1.092 33 R CA 0.780 56.933 56.100 0.088 0.000 0.989 33 R CB -0.316 30.051 30.300 0.111 0.000 0.876 33 R HN 0.492 nan 8.270 nan 0.000 0.457 34 L N -0.606 120.673 121.223 0.094 0.000 2.599 34 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 34 L C 0.944 177.848 176.870 0.057 0.000 1.141 34 L CA 0.459 55.344 54.840 0.075 0.000 0.877 34 L CB 0.269 42.372 42.059 0.073 0.000 1.009 34 L HN 0.476 nan 8.230 nan 0.000 0.447 35 G N -0.229 108.604 108.800 0.056 0.000 2.131 35 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 35 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 35 G C 0.093 175.018 174.900 0.041 0.000 0.990 35 G CA -0.348 44.778 45.100 0.044 0.000 0.671 35 G HN 0.132 nan 8.290 nan 0.000 0.521 36 K N 0.117 120.547 120.400 0.050 0.000 2.118 36 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 36 K C 0.521 177.160 176.600 0.065 0.000 0.991 36 K CA -0.752 55.565 56.287 0.050 0.000 0.916 36 K CB 1.125 33.654 32.500 0.048 0.000 1.041 36 K HN 0.250 nan 8.250 nan 0.000 0.455 37 R N 1.050 121.589 120.500 0.066 0.000 2.210 37 R HA 0.258 4.598 4.340 -0.000 0.000 0.338 37 R C -0.464 175.967 176.300 0.219 0.000 1.062 37 R CA -0.264 55.896 56.100 0.099 0.000 0.902 37 R CB 0.604 30.907 30.300 0.006 0.000 1.050 37 R HN 0.195 nan 8.270 nan 0.000 0.461 38 V N 5.003 125.055 119.914 0.231 0.000 2.555 38 V HA 0.376 4.495 4.120 -0.000 0.000 0.302 38 V C -0.859 175.263 176.094 0.046 0.000 1.038 38 V CA -0.952 61.420 62.300 0.119 0.000 0.887 38 V CB 1.853 33.678 31.823 0.004 0.000 0.991 38 V HN 0.474 nan 8.190 nan 0.000 0.434 39 L N 5.745 126.806 121.223 -0.271 0.000 2.305 39 L HA 0.669 5.008 4.340 -0.000 0.000 0.284 39 L C -0.944 175.807 176.870 -0.198 0.000 1.013 39 L CA -0.344 54.227 54.840 -0.449 0.000 0.819 39 L CB 1.460 42.860 42.059 -1.098 0.000 1.227 39 L HN 0.606 nan 8.230 nan 0.000 0.417 40 L N 6.629 127.822 121.223 -0.049 0.000 2.264 40 L HA 0.591 4.930 4.340 -0.000 0.000 0.289 40 L C -0.996 175.867 176.870 -0.012 0.000 1.044 40 L CA -0.131 54.679 54.840 -0.050 0.000 0.807 40 L CB 1.483 43.536 42.059 -0.009 0.000 1.192 40 L HN 0.419 nan 8.230 nan 0.000 0.425 41 V N 4.554 124.447 119.914 -0.035 0.000 2.357 41 V HA 0.324 4.443 4.120 -0.000 0.000 0.284 41 V C -0.468 175.625 176.094 -0.001 0.000 1.018 41 V CA -0.759 61.533 62.300 -0.013 0.000 0.841 41 V CB 1.352 33.162 31.823 -0.022 0.000 0.991 41 V HN 0.684 nan 8.190 nan 0.000 0.437 42 D N 4.646 125.054 120.400 0.013 0.000 2.380 42 D HA 0.295 4.935 4.640 -0.000 0.000 0.230 42 D C 0.473 176.785 176.300 0.021 0.000 1.154 42 D CA -0.044 53.963 54.000 0.012 0.000 0.859 42 D CB 1.263 42.070 40.800 0.011 0.000 1.045 42 D HN 0.480 nan 8.370 nan 0.000 0.495 43 L N 2.558 123.791 121.223 0.017 0.000 2.700 43 L HA 0.212 4.552 4.340 -0.000 0.000 0.234 43 L C 0.659 177.544 176.870 0.025 0.000 1.156 43 L CA -0.128 54.726 54.840 0.024 0.000 0.946 43 L CB 0.244 42.314 42.059 0.017 0.000 1.216 43 L HN 0.261 nan 8.230 nan 0.000 0.493 44 D N 0.667 121.079 120.400 0.020 0.000 2.274 44 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 44 D C -1.718 174.593 176.300 0.019 0.000 1.104 44 D CA -2.005 52.005 54.000 0.017 0.000 0.840 44 D CB 2.234 43.040 40.800 0.010 0.000 1.100 44 D HN -0.174 nan 8.370 nan 0.000 0.477 45 P HA -0.155 nan 4.420 nan 0.000 0.217 45 P C 1.149 178.450 177.300 0.003 0.000 1.148 45 P CA 1.036 64.147 63.100 0.017 0.000 0.828 45 P CB 0.344 32.055 31.700 0.018 0.000 0.783 46 Q N -1.461 118.339 119.800 0.000 0.000 2.364 46 Q HA -0.010 4.330 4.340 -0.000 0.000 0.207 46 Q C 1.503 177.496 176.000 -0.011 0.000 0.970 46 Q CA 1.333 57.132 55.803 -0.007 0.000 0.888 46 Q CB -0.941 27.794 28.738 -0.005 0.000 0.951 46 Q HN 0.305 nan 8.270 nan 0.000 0.469 47 G N 1.569 110.365 108.800 -0.007 0.000 2.283 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.280 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.280 47 G C 0.537 175.427 174.900 -0.017 0.000 1.029 47 G CA 0.783 45.875 45.100 -0.012 0.000 0.840 47 G HN 0.508 nan 8.290 nan 0.000 0.505 48 N N 0.148 118.841 118.700 -0.012 0.000 2.149 48 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 48 N C 2.670 178.172 175.510 -0.013 0.000 1.019 48 N CA 1.442 54.484 53.050 -0.013 0.000 0.857 48 N CB -0.135 38.347 38.487 -0.008 0.000 0.997 48 N HN 0.649 nan 8.380 nan 0.000 0.426 49 A N 0.463 123.278 122.820 -0.008 0.000 1.897 49 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 49 A C 2.285 179.868 177.584 -0.002 0.000 1.181 49 A CA 1.507 53.543 52.037 -0.002 0.000 0.620 49 A CB -0.866 18.136 19.000 0.003 0.000 0.821 49 A HN 0.199 nan 8.150 nan 0.000 0.443 50 T N -0.466 114.077 114.554 -0.018 0.000 2.708 50 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 50 T C 2.284 176.951 174.700 -0.054 0.000 1.037 50 T CA 1.804 63.876 62.100 -0.047 0.000 1.146 50 T CB -0.378 68.451 68.868 -0.065 0.000 0.865 50 T HN 0.514 nan 8.240 nan 0.000 0.435 51 S N 0.664 116.338 115.700 -0.044 0.000 2.368 51 S HA -0.021 4.448 4.470 -0.000 0.000 0.224 51 S C 2.366 176.945 174.600 -0.036 0.000 1.029 51 S CA 1.500 59.673 58.200 -0.044 0.000 0.988 51 S CB -0.852 62.325 63.200 -0.040 0.000 0.838 51 S HN 0.590 nan 8.310 nan 0.000 0.462 52 G N 0.564 109.350 108.800 -0.024 0.000 2.559 52 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 52 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 52 G C 1.126 176.024 174.900 -0.003 0.000 1.126 52 G CA 0.386 45.478 45.100 -0.014 0.000 0.778 52 G HN 0.543 nan 8.290 nan 0.000 0.543 53 L N -0.256 120.963 121.223 -0.007 0.000 2.640 53 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 53 L C 1.839 178.688 176.870 -0.034 0.000 1.123 53 L CA 0.358 55.192 54.840 -0.009 0.000 0.900 53 L CB 0.340 42.402 42.059 0.004 0.000 1.146 53 L HN 0.299 nan 8.230 nan 0.000 0.484 54 G N 0.462 109.241 108.800 -0.036 0.000 2.136 54 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 54 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 54 G C 0.031 174.896 174.900 -0.058 0.000 0.989 54 G CA 0.043 45.120 45.100 -0.038 0.000 0.682 54 G HN 0.113 nan 8.290 nan 0.000 0.522 55 V N 1.222 121.084 119.914 -0.087 0.000 2.483 55 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 55 V C 0.215 176.224 176.094 -0.142 0.000 1.035 55 V CA -0.969 61.248 62.300 -0.139 0.000 0.896 55 V CB 1.727 33.412 31.823 -0.229 0.000 0.986 55 V HN 0.257 nan 8.190 nan 0.000 0.447 56 R N 3.317 123.738 120.500 -0.131 0.000 2.310 56 R HA 0.760 5.099 4.340 -0.000 0.000 0.324 56 R C -0.400 175.824 176.300 -0.127 0.000 0.955 56 R CA -0.310 55.725 56.100 -0.109 0.000 0.830 56 R CB 1.455 31.717 30.300 -0.063 0.000 1.154 56 R HN 0.808 nan 8.270 nan 0.000 0.458 57 A N 2.057 124.793 122.820 -0.141 0.000 2.340 57 A HA 0.449 4.768 4.320 -0.000 0.000 0.331 57 A C 0.495 178.041 177.584 -0.064 0.000 1.140 57 A CA -0.476 51.491 52.037 -0.117 0.000 0.801 57 A CB 1.347 20.240 19.000 -0.178 0.000 1.234 57 A HN 0.760 nan 8.150 nan 0.000 0.469 58 E N 0.128 120.297 120.200 -0.051 0.000 2.307 58 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 58 E C -0.050 176.452 176.600 -0.164 0.000 0.975 58 E CA 0.445 56.803 56.400 -0.071 0.000 0.878 58 E CB 0.386 30.051 29.700 -0.058 0.000 0.845 58 E HN 0.608 nan 8.360 nan 0.000 0.488 59 R N -0.858 119.516 120.500 -0.210 0.000 2.621 59 R HA 0.538 4.877 4.340 -0.000 0.000 0.292 59 R C -0.181 176.058 176.300 -0.102 0.000 0.969 59 R CA -0.335 55.499 56.100 -0.444 0.000 0.887 59 R CB 2.169 32.175 30.300 -0.491 0.000 1.180 59 R HN 0.069 nan 8.270 nan 0.000 0.450 60 G N -0.069 108.758 108.800 0.046 0.000 2.894 60 G HA2 0.157 4.117 3.960 -0.000 0.000 0.164 60 G HA3 0.157 4.117 3.960 -0.000 0.000 0.164 60 G C 0.348 175.365 174.900 0.195 0.000 1.180 60 G CA -0.424 44.750 45.100 0.123 0.000 0.997 60 G HN 0.263 nan 8.290 nan 0.000 0.572 61 V N 0.200 120.211 119.914 0.162 0.000 2.332 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 61 V C 2.231 178.424 176.094 0.165 0.000 1.055 61 V CA 2.421 64.803 62.300 0.136 0.000 1.038 61 V CB -0.903 30.978 31.823 0.097 0.000 0.651 61 V HN 0.515 nan 8.190 nan 0.000 0.450 62 Y N 0.542 120.904 120.300 0.103 0.000 2.114 62 Y HA -0.306 4.243 4.550 -0.001 0.000 0.282 62 Y C 2.709 178.604 175.900 -0.007 0.000 1.165 62 Y CA 2.314 60.438 58.100 0.039 0.000 1.148 62 Y CB -0.264 38.214 38.460 0.030 0.000 0.972 62 Y HN 0.374 nan 8.280 nan 0.000 0.504 63 H N -1.388 117.794 119.070 0.186 0.000 2.502 63 H HA -0.090 4.466 4.556 -0.001 0.000 0.283 63 H C 2.092 177.447 175.328 0.045 0.000 1.015 63 H CA 1.086 57.200 56.048 0.111 0.000 1.298 63 H CB 0.039 29.872 29.762 0.118 0.000 1.411 63 H HN 0.369 nan 8.280 nan 0.000 0.556 64 L N 0.893 122.204 121.223 0.147 0.000 2.109 64 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 64 L C 2.053 178.933 176.870 0.017 0.000 1.086 64 L CA 1.071 55.958 54.840 0.078 0.000 0.760 64 L CB -0.280 41.823 42.059 0.074 0.000 0.910 64 L HN 0.105 nan 8.230 nan 0.000 0.437 65 L N -1.209 119.993 121.223 -0.034 0.000 2.291 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 65 L C 2.310 179.113 176.870 -0.111 0.000 1.120 65 L CA 0.620 55.406 54.840 -0.089 0.000 0.799 65 L CB -0.344 41.623 42.059 -0.154 0.000 0.925 65 L HN 0.308 nan 8.230 nan 0.000 0.446 66 Q N -0.379 119.349 119.800 -0.119 0.000 2.378 66 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 66 Q C 1.508 177.487 176.000 -0.034 0.000 0.954 66 Q CA 1.048 56.793 55.803 -0.096 0.000 0.901 66 Q CB 0.437 29.108 28.738 -0.111 0.000 0.981 66 Q HN 0.517 nan 8.270 nan 0.000 0.483 67 G N -0.468 108.328 108.800 -0.007 0.000 2.260 67 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 67 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 67 G C -0.385 174.535 174.900 0.034 0.000 1.002 67 G CA -0.504 44.602 45.100 0.011 0.000 0.677 67 G HN 0.259 nan 8.290 nan 0.000 0.486 68 E N 1.881 122.115 120.200 0.057 0.000 2.384 68 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 68 E C -2.102 174.538 176.600 0.067 0.000 1.012 68 E CA -1.423 55.021 56.400 0.074 0.000 0.901 68 E CB 0.712 30.484 29.700 0.120 0.000 0.967 68 E HN 0.142 nan 8.360 nan 0.000 0.435 69 P HA -0.140 nan 4.420 nan 0.000 0.266 69 P C 0.358 177.697 177.300 0.065 0.000 1.186 69 P CA 0.036 63.167 63.100 0.053 0.000 0.767 69 P CB 0.495 32.219 31.700 0.041 0.000 0.820 70 L N 3.341 124.611 121.223 0.078 0.000 2.056 70 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 70 L C 1.933 178.871 176.870 0.112 0.000 1.078 70 L CA 1.845 56.748 54.840 0.105 0.000 0.749 70 L CB -0.949 41.192 42.059 0.136 0.000 0.901 70 L HN 0.374 nan 8.230 nan 0.000 0.433 71 E N -0.587 119.670 120.200 0.095 0.000 2.118 71 E HA -0.159 4.190 4.350 -0.000 0.000 0.195 71 E C 1.695 178.316 176.600 0.035 0.000 0.992 71 E CA 1.059 57.510 56.400 0.084 0.000 0.804 71 E CB -0.328 29.406 29.700 0.057 0.000 0.741 71 E HN 0.647 nan 8.360 nan 0.000 0.458 72 G N -0.231 108.581 108.800 0.019 0.000 3.233 72 G HA2 0.105 4.065 3.960 -0.000 0.000 0.227 72 G HA3 0.105 4.065 3.960 -0.000 0.000 0.227 72 G C 1.123 176.006 174.900 -0.030 0.000 1.175 72 G CA -0.166 44.923 45.100 -0.019 0.000 0.781 72 G HN 0.061 nan 8.290 nan 0.000 0.542 73 L N 0.257 121.483 121.223 0.005 0.000 2.717 73 L HA 0.215 4.555 4.340 -0.000 0.000 0.239 73 L C 1.030 177.939 176.870 0.066 0.000 1.086 73 L CA -0.035 54.825 54.840 0.032 0.000 0.897 73 L CB 0.536 42.638 42.059 0.072 0.000 1.214 73 L HN 0.117 nan 8.230 nan 0.000 0.508 74 V N -2.382 117.554 119.914 0.036 0.000 2.834 74 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 74 V C -0.684 175.342 176.094 -0.114 0.000 1.066 74 V CA -0.421 61.914 62.300 0.058 0.000 1.052 74 V CB 0.840 32.739 31.823 0.127 0.000 1.021 74 V HN 0.117 nan 8.190 nan 0.000 0.480 75 H N 4.072 123.060 119.070 -0.137 0.000 2.539 75 H HA 0.549 5.106 4.556 0.002 0.000 0.332 75 H C -2.619 172.544 175.328 -0.275 0.000 1.031 75 H CA -1.796 54.143 56.048 -0.181 0.000 1.206 75 H CB 1.810 31.502 29.762 -0.118 0.000 1.446 75 H HN 0.616 nan 8.280 nan 0.000 0.496 76 P HA 0.034 nan 4.420 nan 0.000 0.271 76 P C -0.750 176.425 177.300 -0.209 0.000 1.233 76 P CA 0.014 62.958 63.100 -0.260 0.000 0.764 76 P CB 0.854 32.435 31.700 -0.199 0.000 0.825 77 V N 3.637 123.338 119.914 -0.355 0.000 2.612 77 V HA 0.123 4.242 4.120 -0.000 0.000 0.301 77 V C 0.400 176.035 176.094 -0.766 0.000 1.059 77 V CA -0.377 61.608 62.300 -0.526 0.000 0.886 77 V CB 1.355 32.797 31.823 -0.635 0.000 1.007 77 V HN 0.602 nan 8.190 nan 0.000 0.426 78 D N 4.061 124.223 120.400 -0.398 0.000 2.702 78 D HA -0.183 4.456 4.640 -0.000 0.000 0.233 78 D C 1.297 177.521 176.300 -0.128 0.000 1.164 78 D CA 2.339 56.196 54.000 -0.238 0.000 0.638 78 D CB -0.946 39.760 40.800 -0.156 0.000 1.041 78 D HN 1.635 nan 8.370 nan 0.000 0.422 79 G N -1.523 107.218 108.800 -0.099 0.000 2.179 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 79 G C 0.306 175.311 174.900 0.175 0.000 0.977 79 G CA 0.650 45.778 45.100 0.046 0.000 0.641 79 G HN 0.954 nan 8.290 nan 0.000 0.533 80 F N -1.404 118.611 119.950 0.108 0.000 2.782 80 F HA 0.881 5.408 4.527 -0.001 0.000 0.366 80 F C 0.092 176.096 175.800 0.339 0.000 1.171 80 F CA -1.979 56.120 58.000 0.165 0.000 1.064 80 F CB 0.798 39.841 39.000 0.073 0.000 1.449 80 F HN 0.071 nan 8.300 nan 0.000 0.520 81 H N 0.660 119.930 119.070 0.333 0.000 2.489 81 H HA 0.563 5.118 4.556 -0.002 0.000 0.343 81 H C -1.562 173.903 175.328 0.228 0.000 1.086 81 H CA -0.984 55.179 56.048 0.192 0.000 1.198 81 H CB 2.587 32.506 29.762 0.262 0.000 1.490 81 H HN 0.586 nan 8.280 nan 0.000 0.504 82 L N 4.538 125.886 121.223 0.209 0.000 2.296 82 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 82 L C -1.160 175.785 176.870 0.126 0.000 1.023 82 L CA -0.460 54.486 54.840 0.176 0.000 0.812 82 L CB 1.023 43.153 42.059 0.118 0.000 1.223 82 L HN 0.567 nan 8.230 nan 0.000 0.421 83 L N 8.603 129.878 121.223 0.087 0.000 2.288 83 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 83 L C -2.165 174.738 176.870 0.056 0.000 1.072 83 L CA -1.694 53.192 54.840 0.077 0.000 0.862 83 L CB 1.005 43.092 42.059 0.047 0.000 1.245 83 L HN 0.561 nan 8.230 nan 0.000 0.432 84 P HA 0.145 nan 4.420 nan 0.000 0.272 84 P C -0.965 176.346 177.300 0.018 0.000 1.240 84 P CA -0.427 62.666 63.100 -0.011 0.000 0.791 84 P CB 1.180 32.814 31.700 -0.109 0.000 0.978 85 A N 0.762 123.585 122.820 0.005 0.000 2.312 85 A HA 0.598 4.918 4.320 -0.000 0.000 0.326 85 A C 0.079 177.668 177.584 0.008 0.000 1.172 85 A CA -0.340 51.713 52.037 0.027 0.000 0.821 85 A CB 0.496 19.509 19.000 0.021 0.000 1.166 85 A HN 0.497 nan 8.150 nan 0.000 0.493 86 T N 1.735 116.308 114.554 0.032 0.000 2.932 86 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 86 T C -1.886 172.802 174.700 -0.019 0.000 1.039 86 T CA -1.699 60.404 62.100 0.005 0.000 1.024 86 T CB 1.400 70.289 68.868 0.035 0.000 1.090 86 T HN 0.450 nan 8.240 nan 0.000 0.496 87 P HA -0.012 nan 4.420 nan 0.000 0.229 87 P C 0.435 177.668 177.300 -0.111 0.000 1.150 87 P CA 0.822 63.886 63.100 -0.059 0.000 0.765 87 P CB 0.257 31.926 31.700 -0.053 0.000 0.783 88 D N -0.345 119.943 120.400 -0.187 0.000 2.213 88 D HA -0.063 4.576 4.640 -0.000 0.000 0.205 88 D C 1.980 177.994 176.300 -0.476 0.000 0.961 88 D CA 0.343 54.072 54.000 -0.452 0.000 0.853 88 D CB -0.514 39.842 40.800 -0.740 0.000 0.967 88 D HN 0.070 nan 8.370 nan 0.000 0.496 89 L N 1.618 122.763 121.223 -0.130 0.000 2.103 89 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 89 L C 2.257 179.247 176.870 0.201 0.000 1.080 89 L CA 1.355 56.319 54.840 0.207 0.000 0.764 89 L CB -0.600 41.550 42.059 0.152 0.000 0.890 89 L HN -0.116 nan 8.230 nan 0.000 0.435 90 V N -0.444 119.507 119.914 0.063 0.000 2.439 90 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 90 V C 2.371 178.529 176.094 0.106 0.000 1.074 90 V CA 1.784 64.120 62.300 0.060 0.000 1.076 90 V CB -1.901 29.929 31.823 0.011 0.000 0.664 90 V HN 0.649 nan 8.190 nan 0.000 0.461 91 G N -1.178 107.713 108.800 0.152 0.000 2.956 91 G HA2 0.247 4.206 3.960 -0.000 0.000 0.207 91 G HA3 0.247 4.206 3.960 -0.000 0.000 0.207 91 G C 1.270 176.383 174.900 0.355 0.000 1.162 91 G CA 0.666 45.904 45.100 0.230 0.000 0.796 91 G HN 0.647 nan 8.290 nan 0.000 0.527 92 A N -0.518 122.501 122.820 0.331 0.000 2.140 92 A HA 0.236 4.555 4.320 -0.000 0.000 0.209 92 A C 2.307 179.911 177.584 0.035 0.000 1.181 92 A CA 1.425 53.499 52.037 0.061 0.000 0.824 92 A CB -0.202 18.755 19.000 -0.071 0.000 0.879 92 A HN 0.168 nan 8.150 nan 0.000 0.480 93 T N 0.548 115.141 114.554 0.066 0.000 2.653 93 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 93 T C 1.854 176.567 174.700 0.021 0.000 1.035 93 T CA 2.102 64.225 62.100 0.038 0.000 1.154 93 T CB -0.461 68.431 68.868 0.041 0.000 0.862 93 T HN 0.198 nan 8.240 nan 0.000 0.441 94 V N 2.115 122.044 119.914 0.025 0.000 2.453 94 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 94 V C 2.578 178.674 176.094 0.003 0.000 1.048 94 V CA 1.982 64.290 62.300 0.014 0.000 1.049 94 V CB -0.828 31.006 31.823 0.019 0.000 0.672 94 V HN 0.720 nan 8.190 nan 0.000 0.457 95 E N 0.917 121.113 120.200 -0.006 0.000 2.072 95 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 95 E C 2.153 178.738 176.600 -0.025 0.000 0.982 95 E CA 1.301 57.687 56.400 -0.024 0.000 0.803 95 E CB -0.475 29.195 29.700 -0.049 0.000 0.755 95 E HN 0.521 nan 8.360 nan 0.000 0.453 96 L N 1.199 122.408 121.223 -0.024 0.000 2.201 96 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 96 L C 1.421 178.286 176.870 -0.009 0.000 1.105 96 L CA 0.324 55.152 54.840 -0.020 0.000 0.775 96 L CB -0.407 41.643 42.059 -0.015 0.000 0.913 96 L HN 0.142 nan 8.230 nan 0.000 0.440 97 A N 0.311 123.129 122.820 -0.004 0.000 2.484 97 A HA 0.409 4.728 4.320 -0.000 0.000 0.268 97 A C 1.285 178.867 177.584 -0.003 0.000 1.114 97 A CA 0.640 52.677 52.037 -0.001 0.000 0.780 97 A CB -0.359 18.642 19.000 0.003 0.000 1.061 97 A HN 0.553 nan 8.150 nan 0.000 0.505 98 G N 1.238 110.036 108.800 -0.003 0.000 2.213 98 G HA2 0.147 4.107 3.960 -0.000 0.000 0.236 98 G HA3 0.147 4.107 3.960 -0.000 0.000 0.236 98 G C 0.462 175.358 174.900 -0.007 0.000 0.991 98 G CA 0.223 45.320 45.100 -0.004 0.000 0.629 98 G HN 2.251 nan 8.290 nan 0.000 0.517 99 A N 0.725 123.539 122.820 -0.009 0.000 3.105 99 A HA 0.792 5.112 4.320 -0.000 0.000 0.336 99 A C -0.762 176.816 177.584 -0.010 0.000 1.042 99 A CA -0.222 51.808 52.037 -0.012 0.000 0.851 99 A CB 0.971 19.960 19.000 -0.019 0.000 1.068 99 A HN 0.129 nan 8.150 nan 0.000 0.477 100 P HA -0.089 nan 4.420 nan 0.000 0.225 100 P C 1.160 178.458 177.300 -0.004 0.000 1.156 100 P CA 1.609 64.706 63.100 -0.004 0.000 0.787 100 P CB -0.050 31.649 31.700 -0.002 0.000 0.802 101 T N -4.399 110.152 114.554 -0.005 0.000 3.188 101 T HA 0.449 4.799 4.350 -0.000 0.000 0.250 101 T C 1.714 176.410 174.700 -0.007 0.000 1.077 101 T CA 0.336 62.433 62.100 -0.004 0.000 0.967 101 T CB -0.497 68.370 68.868 -0.003 0.000 1.006 101 T HN -0.051 nan 8.240 nan 0.000 0.552 102 A N 1.755 124.568 122.820 -0.012 0.000 1.902 102 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 102 A C 2.141 179.716 177.584 -0.015 0.000 1.181 102 A CA 1.420 53.446 52.037 -0.018 0.000 0.623 102 A CB -0.837 18.145 19.000 -0.029 0.000 0.818 102 A HN 0.506 nan 8.150 nan 0.000 0.443 103 L N -0.196 121.021 121.223 -0.011 0.000 2.046 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 103 L C 2.444 179.315 176.870 0.001 0.000 1.077 103 L CA 2.355 57.192 54.840 -0.005 0.000 0.747 103 L CB -0.583 41.475 42.059 -0.002 0.000 0.896 103 L HN 0.466 nan 8.230 nan 0.000 0.432 104 R N -0.703 119.798 120.500 0.001 0.000 2.103 104 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 104 R C 2.023 178.328 176.300 0.007 0.000 1.142 104 R CA 1.794 57.897 56.100 0.005 0.000 0.960 104 R CB -0.087 30.216 30.300 0.004 0.000 0.858 104 R HN 0.452 nan 8.270 nan 0.000 0.439 105 E N 0.043 120.246 120.200 0.003 0.000 2.076 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 105 E C 1.904 178.509 176.600 0.008 0.000 0.979 105 E CA 1.196 57.599 56.400 0.005 0.000 0.807 105 E CB -0.412 29.288 29.700 -0.001 0.000 0.761 105 E HN 0.451 nan 8.360 nan 0.000 0.454 106 A N 1.430 124.253 122.820 0.005 0.000 2.015 106 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 106 A C 1.509 179.107 177.584 0.023 0.000 1.163 106 A CA 0.358 52.400 52.037 0.009 0.000 0.646 106 A CB -0.506 18.494 19.000 -0.000 0.000 0.806 106 A HN 0.144 nan 8.150 nan 0.000 0.448 107 L N 0.974 122.211 121.223 0.023 0.000 2.454 107 L HA 0.157 4.497 4.340 -0.000 0.000 0.284 107 L C 0.302 177.200 176.870 0.045 0.000 1.139 107 L CA -0.193 54.668 54.840 0.035 0.000 0.911 107 L CB 0.300 42.374 42.059 0.025 0.000 1.262 107 L HN 0.260 nan 8.230 nan 0.000 0.453 108 R N 1.093 121.628 120.500 0.060 0.000 3.534 108 R HA 0.063 4.403 4.340 -0.000 0.000 0.312 108 R C 0.006 176.363 176.300 0.095 0.000 1.419 108 R CA -0.303 55.835 56.100 0.063 0.000 1.262 108 R CB -0.243 30.088 30.300 0.052 0.000 1.437 108 R HN 0.519 nan 8.270 nan 0.000 0.627 109 D N -0.202 120.269 120.400 0.119 0.000 2.676 109 D HA -0.093 4.547 4.640 -0.000 0.000 0.239 109 D C 0.883 177.295 176.300 0.187 0.000 1.213 109 D CA -0.210 53.920 54.000 0.218 0.000 0.835 109 D CB 0.152 41.069 40.800 0.196 0.000 1.009 109 D HN 0.463 nan 8.370 nan 0.000 0.479 110 E N -0.013 120.245 120.200 0.097 0.000 2.171 110 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 110 E C 1.914 178.524 176.600 0.016 0.000 0.997 110 E CA 1.258 57.688 56.400 0.050 0.000 0.810 110 E CB -0.667 29.048 29.700 0.025 0.000 0.738 110 E HN 0.383 nan 8.360 nan 0.000 0.467 111 G N 0.263 109.037 108.800 -0.044 0.000 2.448 111 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 111 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 111 G C 0.139 174.899 174.900 -0.233 0.000 1.135 111 G CA 0.184 45.171 45.100 -0.188 0.000 0.784 111 G HN 0.162 nan 8.290 nan 0.000 0.543 112 Y N 0.901 121.190 120.300 -0.018 0.000 2.304 112 Y HA 0.231 4.781 4.550 0.000 0.000 0.327 112 Y C 1.289 177.182 175.900 -0.012 0.000 1.209 112 Y CA -0.697 57.389 58.100 -0.023 0.000 1.299 112 Y CB 1.051 39.503 38.460 -0.014 0.000 1.249 112 Y HN -0.039 nan 8.280 nan 0.000 0.519 113 D N 1.366 121.856 120.400 0.149 0.000 2.120 113 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 113 D C -0.156 176.193 176.300 0.082 0.000 0.972 113 D CA 1.383 55.435 54.000 0.086 0.000 0.837 113 D CB 0.278 41.114 40.800 0.060 0.000 0.989 113 D HN 0.320 nan 8.370 nan 0.000 0.469 114 L N 0.377 121.652 121.223 0.087 0.000 2.408 114 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 114 L C -0.989 175.883 176.870 0.003 0.000 0.986 114 L CA -0.772 54.091 54.840 0.039 0.000 0.820 114 L CB 3.235 45.305 42.059 0.018 0.000 1.303 114 L HN -0.356 nan 8.230 nan 0.000 0.411 115 V N 3.951 123.852 119.914 -0.021 0.000 2.444 115 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 115 V C -0.262 175.794 176.094 -0.064 0.000 1.022 115 V CA -0.448 61.810 62.300 -0.071 0.000 0.850 115 V CB 1.875 33.663 31.823 -0.059 0.000 0.992 115 V HN 0.494 nan 8.190 nan 0.000 0.426 116 L N 6.018 127.185 121.223 -0.092 0.000 2.265 116 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 116 L C -0.591 176.241 176.870 -0.063 0.000 1.033 116 L CA -0.379 54.413 54.840 -0.080 0.000 0.814 116 L CB 1.262 43.248 42.059 -0.121 0.000 1.203 116 L HN 0.468 nan 8.230 nan 0.000 0.423 117 L N 3.176 124.376 121.223 -0.038 0.000 2.272 117 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 117 L C -0.229 176.631 176.870 -0.018 0.000 1.045 117 L CA -0.496 54.330 54.840 -0.024 0.000 0.842 117 L CB 0.970 43.021 42.059 -0.014 0.000 1.224 117 L HN 0.482 nan 8.230 nan 0.000 0.430 118 D N 3.409 123.798 120.400 -0.018 0.000 2.374 118 D HA 0.356 4.996 4.640 -0.000 0.000 0.240 118 D C 0.061 176.360 176.300 -0.001 0.000 1.229 118 D CA 0.037 54.030 54.000 -0.012 0.000 0.895 118 D CB 1.186 41.977 40.800 -0.016 0.000 1.046 118 D HN 0.540 nan 8.370 nan 0.000 0.498 119 A N 5.138 127.959 122.820 0.003 0.000 2.302 119 A HA 0.582 4.902 4.320 -0.000 0.000 0.285 119 A C -2.229 175.361 177.584 0.010 0.000 1.105 119 A CA -1.182 50.860 52.037 0.007 0.000 0.816 119 A CB 0.383 19.387 19.000 0.008 0.000 1.067 119 A HN 0.500 nan 8.150 nan 0.000 0.489 120 P HA 0.211 nan 4.420 nan 0.000 0.272 120 P C -2.493 174.816 177.300 0.014 0.000 1.240 120 P CA -1.501 61.607 63.100 0.013 0.000 0.791 120 P CB -0.250 31.459 31.700 0.014 0.000 0.978 121 P HA 0.053 nan 4.420 nan 0.000 0.285 121 P C -0.350 176.960 177.300 0.016 0.000 1.521 121 P CA 0.720 63.831 63.100 0.017 0.000 0.792 121 P CB -0.499 31.210 31.700 0.015 0.000 1.613 122 S N -0.483 115.225 115.700 0.014 0.000 2.841 122 S HA 0.524 4.994 4.470 -0.000 0.000 0.318 122 S C -0.264 174.344 174.600 0.014 0.000 1.127 122 S CA -0.751 57.457 58.200 0.013 0.000 0.883 122 S CB 0.662 63.870 63.200 0.012 0.000 1.271 122 S HN -0.059 nan 8.310 nan 0.000 0.567 123 L N 2.550 123.780 121.223 0.013 0.000 3.047 123 L HA 0.396 4.736 4.340 -0.000 0.000 0.242 123 L C 0.376 177.252 176.870 0.010 0.000 1.315 123 L CA -0.088 54.759 54.840 0.011 0.000 1.042 123 L CB -0.638 41.428 42.059 0.011 0.000 1.420 123 L HN 0.777 nan 8.230 nan 0.000 0.517 124 S N -0.761 114.946 115.700 0.011 0.000 2.596 124 S HA 0.327 4.797 4.470 -0.000 0.000 0.260 124 S C -1.514 173.092 174.600 0.010 0.000 1.336 124 S CA -0.731 57.476 58.200 0.012 0.000 0.993 124 S CB 0.239 63.448 63.200 0.014 0.000 0.923 124 S HN 0.254 nan 8.310 nan 0.000 0.567 125 P HA -0.077 nan 4.420 nan 0.000 0.218 125 P C 1.302 178.607 177.300 0.008 0.000 1.146 125 P CA 1.019 64.124 63.100 0.007 0.000 0.813 125 P CB -0.080 31.625 31.700 0.007 0.000 0.778 126 L N -1.700 119.530 121.223 0.012 0.000 2.109 126 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 126 L C 2.281 179.158 176.870 0.011 0.000 1.086 126 L CA 1.610 56.458 54.840 0.014 0.000 0.760 126 L CB -1.323 40.749 42.059 0.022 0.000 0.910 126 L HN 0.001 nan 8.230 nan 0.000 0.437 127 T N -0.188 114.373 114.554 0.011 0.000 2.777 127 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 127 T C 1.807 176.511 174.700 0.007 0.000 1.040 127 T CA 1.071 63.176 62.100 0.009 0.000 1.141 127 T CB -0.187 68.687 68.868 0.010 0.000 0.868 127 T HN 0.070 nan 8.240 nan 0.000 0.444 128 L N 1.727 122.954 121.223 0.006 0.000 2.093 128 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 128 L C 2.165 179.037 176.870 0.003 0.000 1.085 128 L CA 1.474 56.316 54.840 0.004 0.000 0.755 128 L CB -0.674 41.388 42.059 0.004 0.000 0.904 128 L HN 0.231 nan 8.230 nan 0.000 0.435 129 N N -0.612 118.090 118.700 0.003 0.000 2.120 129 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 129 N C 1.761 177.272 175.510 0.002 0.000 1.024 129 N CA 1.350 54.401 53.050 0.001 0.000 0.852 129 N CB -0.037 38.450 38.487 -0.000 0.000 1.003 129 N HN 0.472 nan 8.380 nan 0.000 0.424 130 A N 1.917 124.739 122.820 0.003 0.000 1.865 130 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 130 A C 2.332 179.917 177.584 0.002 0.000 1.191 130 A CA 1.041 53.079 52.037 0.002 0.000 0.623 130 A CB -0.861 18.141 19.000 0.003 0.000 0.826 130 A HN 0.183 nan 8.150 nan 0.000 0.444 131 L N -0.908 120.317 121.223 0.002 0.000 2.083 131 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 131 L C 3.042 179.913 176.870 0.002 0.000 1.083 131 L CA 1.145 55.986 54.840 0.002 0.000 0.752 131 L CB -0.579 41.481 42.059 0.002 0.000 0.899 131 L HN 0.470 nan 8.230 nan 0.000 0.433 132 A N -0.316 122.505 122.820 0.002 0.000 2.014 132 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 132 A C 2.336 179.922 177.584 0.003 0.000 1.163 132 A CA 1.461 53.499 52.037 0.002 0.000 0.652 132 A CB -0.384 18.617 19.000 0.001 0.000 0.808 132 A HN 0.398 nan 8.150 nan 0.000 0.449 133 A N -1.105 121.716 122.820 0.003 0.000 2.195 133 A HA 0.653 4.973 4.320 -0.000 0.000 0.210 133 A C 1.258 178.846 177.584 0.005 0.000 1.165 133 A CA 0.749 52.788 52.037 0.004 0.000 0.806 133 A CB -0.410 18.592 19.000 0.004 0.000 0.847 133 A HN 0.818 nan 8.150 nan 0.000 0.482 134 A N -0.341 122.481 122.820 0.004 0.000 2.279 134 A HA 0.629 4.948 4.320 -0.000 0.000 0.303 134 A C 0.421 178.009 177.584 0.007 0.000 1.108 134 A CA -0.245 51.795 52.037 0.006 0.000 0.830 134 A CB 0.588 19.591 19.000 0.005 0.000 1.106 134 A HN 0.226 nan 8.150 nan 0.000 0.493 135 E N 0.116 120.321 120.200 0.010 0.000 2.340 135 E HA 0.255 4.605 4.350 -0.000 0.000 0.198 135 E C 0.801 177.407 176.600 0.010 0.000 0.961 135 E CA 0.845 57.251 56.400 0.010 0.000 0.905 135 E CB 0.553 30.261 29.700 0.013 0.000 0.884 135 E HN 0.745 nan 8.360 nan 0.000 0.491 136 G N -0.048 108.760 108.800 0.014 0.000 2.519 136 G HA2 0.559 4.519 3.960 -0.000 0.000 0.307 136 G HA3 0.559 4.519 3.960 -0.000 0.000 0.307 136 G C -1.226 173.685 174.900 0.019 0.000 1.266 136 G CA -0.575 44.536 45.100 0.018 0.000 0.970 136 G HN -0.039 nan 8.290 nan 0.000 0.481 137 V N 1.000 120.924 119.914 0.017 0.000 2.531 137 V HA 0.474 4.594 4.120 -0.000 0.000 0.301 137 V C -0.324 175.796 176.094 0.043 0.000 1.034 137 V CA -0.779 61.532 62.300 0.019 0.000 0.865 137 V CB 1.625 33.446 31.823 -0.003 0.000 0.995 137 V HN 0.567 nan 8.190 nan 0.000 0.424 138 V N 5.292 125.251 119.914 0.074 0.000 2.394 138 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 138 V C -0.141 175.997 176.094 0.074 0.000 1.031 138 V CA -0.505 61.876 62.300 0.134 0.000 0.881 138 V CB 1.926 33.857 31.823 0.180 0.000 0.982 138 V HN 0.642 nan 8.190 nan 0.000 0.451 139 V N 7.845 127.792 119.914 0.055 0.000 2.293 139 V HA 0.333 4.452 4.120 -0.000 0.000 0.275 139 V C -2.387 173.718 176.094 0.019 0.000 1.021 139 V CA -1.933 60.370 62.300 0.006 0.000 0.815 139 V CB 1.340 33.126 31.823 -0.062 0.000 1.025 139 V HN 0.731 nan 8.190 nan 0.000 0.448 140 P HA 0.342 nan 4.420 nan 0.000 0.276 140 P C -0.680 176.626 177.300 0.009 0.000 1.230 140 P CA -0.016 63.106 63.100 0.037 0.000 0.776 140 P CB 1.268 33.002 31.700 0.056 0.000 0.888 141 V N 0.331 120.239 119.914 -0.010 0.000 2.888 141 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 141 V C -0.528 175.540 176.094 -0.044 0.000 1.114 141 V CA -1.201 61.068 62.300 -0.052 0.000 0.940 141 V CB 1.854 33.600 31.823 -0.127 0.000 1.021 141 V HN 0.208 nan 8.190 nan 0.000 0.426 142 Q N 2.315 122.081 119.800 -0.057 0.000 2.373 142 Q HA 0.655 4.995 4.340 -0.000 0.000 0.255 142 Q C 0.674 176.600 176.000 -0.123 0.000 0.980 142 Q CA 0.535 56.314 55.803 -0.040 0.000 0.882 142 Q CB 1.345 30.104 28.738 0.035 0.000 1.249 142 Q HN 1.229 nan 8.270 nan 0.000 0.438 143 A N 3.501 126.278 122.820 -0.072 0.000 3.048 143 A HA 0.150 4.469 4.320 -0.000 0.000 0.264 143 A C -0.505 176.996 177.584 -0.138 0.000 1.796 143 A CA 0.109 52.078 52.037 -0.112 0.000 1.445 143 A CB -0.447 18.506 19.000 -0.078 0.000 1.074 143 A HN 0.650 nan 8.150 nan 0.000 0.621 144 E N -1.151 118.935 120.200 -0.190 0.000 2.343 144 E HA 0.341 4.690 4.350 -0.000 0.000 0.270 144 E C -0.495 175.995 176.600 -0.184 0.000 0.895 144 E CA -0.780 55.568 56.400 -0.087 0.000 0.767 144 E CB 1.053 30.812 29.700 0.100 0.000 1.248 144 E HN 0.415 nan 8.360 nan 0.000 0.440 145 Y N 0.451 120.744 120.300 -0.011 0.000 2.274 145 Y HA -0.281 4.268 4.550 -0.000 0.000 0.290 145 Y C 2.110 178.010 175.900 -0.001 0.000 1.145 145 Y CA 1.823 59.920 58.100 -0.006 0.000 1.203 145 Y CB -0.162 38.315 38.460 0.029 0.000 0.984 145 Y HN 0.672 nan 8.280 nan 0.000 0.533 146 Y N -2.191 118.183 120.300 0.123 0.000 2.403 146 Y HA -0.065 4.485 4.550 -0.001 0.000 0.291 146 Y C 2.129 178.059 175.900 0.049 0.000 1.143 146 Y CA 0.302 58.450 58.100 0.080 0.000 1.257 146 Y CB -1.199 37.296 38.460 0.058 0.000 0.984 146 Y HN 0.004 nan 8.280 nan 0.000 0.550 147 A N 1.742 124.192 122.820 -0.617 0.000 1.940 147 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 147 A C 2.253 179.757 177.584 -0.134 0.000 1.176 147 A CA 1.927 53.679 52.037 -0.474 0.000 0.631 147 A CB -1.132 17.582 19.000 -0.477 0.000 0.814 147 A HN 0.613 nan 8.150 nan 0.000 0.446 148 L N -1.014 120.182 121.223 -0.045 0.000 2.083 148 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 148 L C 2.654 179.628 176.870 0.173 0.000 1.083 148 L CA 1.944 56.863 54.840 0.132 0.000 0.752 148 L CB -0.407 41.669 42.059 0.029 0.000 0.899 148 L HN 0.662 nan 8.230 nan 0.000 0.433 149 E N 0.107 120.373 120.200 0.110 0.000 2.033 149 E HA -0.139 4.210 4.350 -0.000 0.000 0.189 149 E C 2.233 178.900 176.600 0.111 0.000 0.979 149 E CA 1.017 57.488 56.400 0.119 0.000 0.802 149 E CB -0.252 29.517 29.700 0.115 0.000 0.763 149 E HN 0.338 nan 8.360 nan 0.000 0.449 150 G N 0.811 109.675 108.800 0.106 0.000 2.505 150 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 150 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 150 G C 1.649 176.563 174.900 0.023 0.000 1.145 150 G CA 1.212 46.365 45.100 0.088 0.000 0.761 150 G HN 0.258 nan 8.290 nan 0.000 0.571 151 V N 1.406 121.305 119.914 -0.025 0.000 2.270 151 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 151 V C 3.345 179.395 176.094 -0.073 0.000 1.043 151 V CA 2.027 64.232 62.300 -0.158 0.000 1.014 151 V CB -0.933 30.620 31.823 -0.449 0.000 0.645 151 V HN 0.490 nan 8.190 nan 0.000 0.447 152 A N 0.451 123.350 122.820 0.132 0.000 1.917 152 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 152 A C 2.379 180.025 177.584 0.102 0.000 1.182 152 A CA 2.232 54.396 52.037 0.211 0.000 0.633 152 A CB -1.269 17.904 19.000 0.288 0.000 0.819 152 A HN 0.558 nan 8.150 nan 0.000 0.448 153 G N -0.484 108.361 108.800 0.074 0.000 2.404 153 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 153 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 153 G C 1.506 176.422 174.900 0.027 0.000 1.174 153 G CA 0.885 46.016 45.100 0.051 0.000 0.780 153 G HN 0.398 nan 8.290 nan 0.000 0.537 154 L N 0.617 121.845 121.223 0.007 0.000 2.012 154 L HA 0.009 4.348 4.340 -0.000 0.000 0.210 154 L C 2.813 179.671 176.870 -0.020 0.000 1.073 154 L CA 1.570 56.402 54.840 -0.013 0.000 0.748 154 L CB -0.841 41.196 42.059 -0.036 0.000 0.891 154 L HN 0.230 nan 8.230 nan 0.000 0.431 155 L N -0.087 121.118 121.223 -0.030 0.000 2.042 155 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 155 L C 2.821 179.694 176.870 0.006 0.000 1.076 155 L CA 1.323 56.150 54.840 -0.022 0.000 0.749 155 L CB -0.808 41.243 42.059 -0.013 0.000 0.893 155 L HN 0.341 nan 8.230 nan 0.000 0.432 156 A N -0.651 122.183 122.820 0.023 0.000 1.930 156 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 156 A C 2.347 179.940 177.584 0.014 0.000 1.175 156 A CA 2.181 54.233 52.037 0.024 0.000 0.627 156 A CB -0.778 18.242 19.000 0.034 0.000 0.815 156 A HN 0.368 nan 8.150 nan 0.000 0.443 157 T N 0.584 115.145 114.554 0.011 0.000 2.708 157 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 157 T C 1.809 176.510 174.700 0.002 0.000 1.037 157 T CA 1.430 63.534 62.100 0.007 0.000 1.146 157 T CB -0.394 68.478 68.868 0.007 0.000 0.865 157 T HN 0.378 nan 8.240 nan 0.000 0.435 158 L N 0.535 121.756 121.223 -0.003 0.000 2.042 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 158 L C 2.772 179.640 176.870 -0.004 0.000 1.076 158 L CA 1.451 56.287 54.840 -0.007 0.000 0.749 158 L CB -0.553 41.496 42.059 -0.017 0.000 0.893 158 L HN 0.235 nan 8.230 nan 0.000 0.432 159 E N 0.344 120.544 120.200 -0.001 0.000 2.085 159 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 159 E C 2.074 178.676 176.600 0.003 0.000 0.994 159 E CA 1.306 57.708 56.400 0.002 0.000 0.801 159 E CB 0.052 29.756 29.700 0.006 0.000 0.743 159 E HN 0.388 nan 8.360 nan 0.000 0.453 160 E N -0.899 119.304 120.200 0.005 0.000 2.072 160 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 160 E C 2.030 178.632 176.600 0.004 0.000 0.985 160 E CA 1.138 57.541 56.400 0.005 0.000 0.801 160 E CB 0.119 29.823 29.700 0.007 0.000 0.750 160 E HN 0.082 nan 8.360 nan 0.000 0.452 161 V N 1.039 120.955 119.914 0.003 0.000 2.407 161 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 161 V C 2.366 178.461 176.094 0.001 0.000 1.055 161 V CA 1.815 64.116 62.300 0.002 0.000 1.049 161 V CB -0.472 31.352 31.823 0.001 0.000 0.662 161 V HN 0.205 nan 8.190 nan 0.000 0.455 162 R N 0.229 120.729 120.500 0.000 0.000 2.096 162 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 162 R C 2.208 178.508 176.300 0.001 0.000 1.127 162 R CA 1.587 57.687 56.100 -0.000 0.000 0.968 162 R CB -0.338 29.961 30.300 -0.002 0.000 0.861 162 R HN 0.502 nan 8.270 nan 0.000 0.440 163 A N -0.852 121.969 122.820 0.002 0.000 2.016 163 A HA 0.050 4.369 4.320 -0.000 0.000 0.217 163 A C 1.903 179.488 177.584 0.002 0.000 1.162 163 A CA 1.420 53.458 52.037 0.002 0.000 0.662 163 A CB -0.116 18.886 19.000 0.003 0.000 0.812 163 A HN 0.548 nan 8.150 nan 0.000 0.450 164 G N -2.075 106.726 108.800 0.002 0.000 2.692 164 G HA2 0.357 4.317 3.960 -0.000 0.000 0.201 164 G HA3 0.357 4.317 3.960 -0.000 0.000 0.201 164 G C 1.017 175.918 174.900 0.002 0.000 1.063 164 G CA 0.448 45.550 45.100 0.002 0.000 0.790 164 G HN 0.275 nan 8.290 nan 0.000 0.599 165 L N -0.615 120.609 121.223 0.002 0.000 2.663 165 L HA 0.446 4.786 4.340 -0.000 0.000 0.218 165 L C 0.032 176.903 176.870 0.002 0.000 1.043 165 L CA 0.406 55.247 54.840 0.002 0.000 0.876 165 L CB 0.635 42.695 42.059 0.001 0.000 1.263 165 L HN 0.141 nan 8.230 nan 0.000 0.486 166 N N -0.068 118.633 118.700 0.002 0.000 2.685 166 N HA 0.223 4.962 4.740 -0.000 0.000 0.252 166 N C -2.363 173.148 175.510 0.002 0.000 1.261 166 N CA -1.498 51.553 53.050 0.002 0.000 0.768 166 N CB 1.429 39.917 38.487 0.002 0.000 1.304 166 N HN -0.203 nan 8.380 nan 0.000 0.536 167 P HA -0.079 nan 4.420 nan 0.000 0.228 167 P C 0.523 177.823 177.300 0.001 0.000 1.151 167 P CA 0.788 63.889 63.100 0.001 0.000 0.770 167 P CB 0.368 32.069 31.700 0.002 0.000 0.786 168 R N -1.093 119.408 120.500 0.002 0.000 2.275 168 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 168 R C 0.813 177.114 176.300 0.002 0.000 0.989 168 R CA -0.299 55.803 56.100 0.003 0.000 1.016 168 R CB -0.513 29.790 30.300 0.005 0.000 0.918 168 R HN 0.160 nan 8.270 nan 0.000 0.473 169 L N 1.970 123.193 121.223 0.000 0.000 2.462 169 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 169 L C -0.029 176.838 176.870 -0.006 0.000 1.166 169 L CA 0.718 55.557 54.840 -0.002 0.000 0.880 169 L CB 0.232 42.290 42.059 -0.002 0.000 1.142 169 L HN -0.026 nan 8.230 nan 0.000 0.473 170 R N 3.808 124.303 120.500 -0.008 0.000 2.698 170 R HA 0.440 4.780 4.340 -0.000 0.000 0.275 170 R C -1.512 174.773 176.300 -0.024 0.000 1.001 170 R CA -1.128 54.962 56.100 -0.016 0.000 0.896 170 R CB 1.439 31.730 30.300 -0.015 0.000 1.218 170 R HN 0.573 nan 8.270 nan 0.000 0.462 171 L N 4.914 126.112 121.223 -0.042 0.000 2.500 171 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 171 L C 0.572 177.396 176.870 -0.077 0.000 1.149 171 L CA 0.574 55.375 54.840 -0.064 0.000 0.897 171 L CB 0.433 42.435 42.059 -0.094 0.000 1.178 171 L HN 0.788 nan 8.230 nan 0.000 0.473 172 L N 4.346 125.539 121.223 -0.051 0.000 2.044 172 L HA 0.221 4.561 4.340 -0.000 0.000 0.205 172 L C 1.029 177.741 176.870 -0.264 0.000 1.075 172 L CA 1.122 55.930 54.840 -0.054 0.000 0.747 172 L CB -0.215 41.895 42.059 0.085 0.000 0.903 172 L HN 0.859 nan 8.230 nan 0.000 0.435 173 G N -1.175 107.458 108.800 -0.279 0.000 2.489 173 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 173 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 173 G C -1.636 173.123 174.900 -0.235 0.000 1.487 173 G CA -0.705 44.000 45.100 -0.657 0.000 0.795 173 G HN -0.066 nan 8.290 nan 0.000 0.513 174 I N 0.627 121.032 120.570 -0.275 0.000 2.331 174 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 174 I C -0.447 175.734 176.117 0.105 0.000 0.998 174 I CA -0.686 60.549 61.300 -0.108 0.000 1.267 174 I CB 1.662 39.514 38.000 -0.247 0.000 1.386 174 I HN 0.336 nan 8.210 nan 0.000 0.476 175 L N 8.436 129.766 121.223 0.177 0.000 2.305 175 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 175 L C -0.509 176.391 176.870 0.049 0.000 1.013 175 L CA -0.405 54.545 54.840 0.184 0.000 0.819 175 L CB 1.489 43.621 42.059 0.121 0.000 1.227 175 L HN 0.283 nan 8.230 nan 0.000 0.417 176 V N 4.488 124.417 119.914 0.026 0.000 2.439 176 V HA 0.391 4.511 4.120 -0.000 0.000 0.271 176 V C 0.692 176.801 176.094 0.024 0.000 1.040 176 V CA 0.116 62.429 62.300 0.022 0.000 1.002 176 V CB 0.458 32.309 31.823 0.048 0.000 1.000 176 V HN 0.932 nan 8.190 nan 0.000 0.477 177 T N 1.877 116.455 114.554 0.039 0.000 2.942 177 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 177 T C 0.165 174.914 174.700 0.082 0.000 1.044 177 T CA -0.838 61.291 62.100 0.048 0.000 1.023 177 T CB 1.387 70.295 68.868 0.067 0.000 1.123 177 T HN 0.572 nan 8.240 nan 0.000 0.512 178 M N -0.468 119.187 119.600 0.092 0.000 2.253 178 M HA -0.197 4.282 4.480 -0.000 0.000 0.199 178 M C -0.651 175.718 176.300 0.115 0.000 0.342 178 M CA 0.119 55.479 55.300 0.100 0.000 0.417 178 M CB -1.946 30.704 32.600 0.083 0.000 1.338 178 M HN 0.783 nan 8.290 nan 0.000 0.920 179 Y N 1.771 122.073 120.300 0.003 0.000 2.650 179 Y HA 0.129 4.678 4.550 -0.001 0.000 0.342 179 Y C 0.522 176.430 175.900 0.014 0.000 1.110 179 Y CA -0.013 58.088 58.100 0.001 0.000 1.438 179 Y CB 0.365 38.819 38.460 -0.010 0.000 1.181 179 Y HN 0.144 nan 8.280 nan 0.000 0.526 180 D N 4.981 125.296 120.400 -0.141 0.000 2.352 180 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 180 D C 0.938 177.177 176.300 -0.103 0.000 1.224 180 D CA 0.358 54.318 54.000 -0.067 0.000 0.879 180 D CB 1.334 42.092 40.800 -0.071 0.000 1.057 180 D HN 0.985 nan 8.370 nan 0.000 0.491 181 G N 3.568 112.420 108.800 0.086 0.000 2.679 181 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 181 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 181 G C 1.344 176.280 174.900 0.061 0.000 1.137 181 G CA 0.012 45.196 45.100 0.141 0.000 0.787 181 G HN 0.471 nan 8.290 nan 0.000 0.534 182 R N -0.443 120.072 120.500 0.024 0.000 2.323 182 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 182 R C 0.062 176.364 176.300 0.004 0.000 0.988 182 R CA 0.417 56.529 56.100 0.019 0.000 1.041 182 R CB 0.156 30.467 30.300 0.018 0.000 0.926 182 R HN 0.105 nan 8.270 nan 0.000 0.476 183 T N -0.453 114.088 114.554 -0.021 0.000 2.903 183 T HA 0.315 4.664 4.350 -0.000 0.000 0.299 183 T C 0.552 175.226 174.700 -0.043 0.000 1.093 183 T CA -0.679 61.402 62.100 -0.031 0.000 1.002 183 T CB 2.183 71.025 68.868 -0.043 0.000 1.127 183 T HN -0.040 nan 8.240 nan 0.000 0.488 184 L N 2.156 123.370 121.223 -0.016 0.000 2.554 184 L HA 0.240 4.580 4.340 -0.000 0.000 0.226 184 L C 2.196 179.059 176.870 -0.012 0.000 1.137 184 L CA 0.387 55.226 54.840 -0.002 0.000 0.863 184 L CB -0.169 41.901 42.059 0.019 0.000 0.985 184 L HN 0.579 nan 8.230 nan 0.000 0.451 185 L N 0.077 121.284 121.223 -0.027 0.000 2.056 185 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 185 L C 2.734 179.569 176.870 -0.059 0.000 1.078 185 L CA 1.440 56.279 54.840 -0.002 0.000 0.749 185 L CB -0.177 41.893 42.059 0.019 0.000 0.901 185 L HN 0.223 nan 8.230 nan 0.000 0.433 186 A N -0.705 121.997 122.820 -0.197 0.000 1.908 186 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 186 A C 2.145 179.606 177.584 -0.205 0.000 1.181 186 A CA 1.894 53.702 52.037 -0.383 0.000 0.627 186 A CB -0.618 17.808 19.000 -0.958 0.000 0.818 186 A HN 0.636 nan 8.150 nan 0.000 0.445 187 Q N -1.405 118.352 119.800 -0.073 0.000 2.077 187 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 187 Q C 2.378 178.424 176.000 0.077 0.000 0.989 187 Q CA 1.996 57.873 55.803 0.124 0.000 0.853 187 Q CB -0.201 28.607 28.738 0.116 0.000 0.907 187 Q HN 0.750 nan 8.270 nan 0.000 0.418 188 Q N 0.200 120.026 119.800 0.043 0.000 2.079 188 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 188 Q C 1.933 177.930 176.000 -0.006 0.000 0.974 188 Q CA 1.349 57.185 55.803 0.054 0.000 0.840 188 Q CB -0.056 28.744 28.738 0.104 0.000 0.898 188 Q HN 0.209 nan 8.270 nan 0.000 0.430 189 V N 0.676 120.541 119.914 -0.082 0.000 2.358 189 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 189 V C 2.265 178.278 176.094 -0.134 0.000 1.047 189 V CA 2.083 64.230 62.300 -0.255 0.000 1.035 189 V CB -0.688 30.945 31.823 -0.316 0.000 0.658 189 V HN 0.515 nan 8.190 nan 0.000 0.452 190 E N 0.600 120.786 120.200 -0.022 0.000 2.038 190 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 190 E C 2.253 178.859 176.600 0.010 0.000 1.000 190 E CA 1.595 58.015 56.400 0.033 0.000 0.803 190 E CB -0.274 29.520 29.700 0.156 0.000 0.750 190 E HN 0.542 nan 8.360 nan 0.000 0.448 191 A N 0.617 123.455 122.820 0.029 0.000 1.940 191 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 191 A C 2.122 179.710 177.584 0.007 0.000 1.176 191 A CA 1.917 53.973 52.037 0.031 0.000 0.631 191 A CB -0.621 18.409 19.000 0.050 0.000 0.814 191 A HN 0.319 nan 8.150 nan 0.000 0.446 192 Q N -0.258 119.528 119.800 -0.023 0.000 2.123 192 Q HA 0.043 4.383 4.340 -0.000 0.000 0.199 192 Q C 1.838 177.826 176.000 -0.021 0.000 0.966 192 Q CA 1.300 57.080 55.803 -0.040 0.000 0.845 192 Q CB -0.477 28.202 28.738 -0.098 0.000 0.907 192 Q HN 0.655 nan 8.270 nan 0.000 0.439 193 L N -0.207 121.013 121.223 -0.006 0.000 2.046 193 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 193 L C 2.468 179.412 176.870 0.123 0.000 1.077 193 L CA 1.473 56.388 54.840 0.124 0.000 0.747 193 L CB -0.276 41.821 42.059 0.064 0.000 0.896 193 L HN 0.209 nan 8.230 nan 0.000 0.432 194 R N -0.428 120.076 120.500 0.006 0.000 2.090 194 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 194 R C 2.399 178.685 176.300 -0.023 0.000 1.110 194 R CA 1.129 57.199 56.100 -0.050 0.000 0.973 194 R CB -0.469 29.769 30.300 -0.103 0.000 0.869 194 R HN 0.316 nan 8.270 nan 0.000 0.440 195 A N 0.739 123.555 122.820 -0.007 0.000 1.940 195 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 195 A C 1.972 179.534 177.584 -0.037 0.000 1.176 195 A CA 1.475 53.507 52.037 -0.008 0.000 0.631 195 A CB -0.670 18.332 19.000 0.005 0.000 0.814 195 A HN 0.403 nan 8.150 nan 0.000 0.446 196 H N -2.950 115.983 119.070 -0.228 0.000 2.451 196 H HA 0.101 4.656 4.556 -0.000 0.000 0.294 196 H C 0.887 175.843 175.328 -0.621 0.000 1.028 196 H CA 1.047 56.812 56.048 -0.471 0.000 1.349 196 H CB 0.273 29.626 29.762 -0.683 0.000 1.444 196 H HN 0.496 nan 8.280 nan 0.000 0.538 197 F N 0.002 119.876 119.950 -0.127 0.000 2.720 197 F HA 0.246 4.773 4.527 -0.000 0.000 0.301 197 F C 1.802 177.503 175.800 -0.166 0.000 1.103 197 F CA 0.554 58.442 58.000 -0.187 0.000 1.291 197 F CB 0.375 39.288 39.000 -0.145 0.000 1.086 197 F HN 0.316 nan 8.300 nan 0.000 0.592 198 G N 1.924 110.711 108.800 -0.021 0.000 2.611 198 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.301 198 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.301 198 G C 1.292 176.131 174.900 -0.103 0.000 1.233 198 G CA 0.687 45.757 45.100 -0.051 0.000 0.993 198 G HN 0.484 nan 8.290 nan 0.000 0.553 199 E N 0.816 120.976 120.200 -0.066 0.000 2.331 199 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 199 E C 2.080 178.570 176.600 -0.183 0.000 1.008 199 E CA 1.507 57.857 56.400 -0.083 0.000 0.843 199 E CB -0.222 29.476 29.700 -0.002 0.000 0.761 199 E HN 0.647 nan 8.360 nan 0.000 0.507 200 K N 0.816 121.116 120.400 -0.166 0.000 2.211 200 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 200 K C 0.342 176.730 176.600 -0.354 0.000 1.050 200 K CA 0.679 56.827 56.287 -0.231 0.000 0.945 200 K CB 0.191 32.608 32.500 -0.139 0.000 0.732 200 K HN -0.003 nan 8.250 nan 0.000 0.451 201 V N 2.813 122.531 119.914 -0.326 0.000 2.455 201 V HA 0.075 4.195 4.120 -0.000 0.000 0.273 201 V C 0.224 176.036 176.094 -0.470 0.000 1.045 201 V CA -0.528 61.560 62.300 -0.355 0.000 0.976 201 V CB -0.060 31.591 31.823 -0.287 0.000 0.993 201 V HN -0.016 nan 8.190 nan 0.000 0.475 202 F N 3.309 123.099 119.950 -0.267 0.000 2.595 202 F HA 0.060 4.587 4.527 -0.001 0.000 0.359 202 F C 0.967 176.573 175.800 -0.324 0.000 1.147 202 F CA 0.380 58.250 58.000 -0.218 0.000 1.341 202 F CB 0.280 39.219 39.000 -0.102 0.000 1.104 202 F HN 0.569 nan 8.300 nan 0.000 0.603 203 W N 0.256 121.662 121.300 0.178 0.000 2.476 203 W HA -0.020 4.639 4.660 -0.001 0.000 0.281 203 W C 1.012 177.542 176.519 0.018 0.000 1.230 203 W CA 0.504 57.888 57.345 0.066 0.000 1.287 203 W CB -0.580 28.902 29.460 0.037 0.000 1.108 203 W HN 0.213 nan 8.180 nan 0.000 0.567 204 T N 1.777 116.452 114.554 0.203 0.000 2.834 204 T HA 0.289 4.638 4.350 -0.000 0.000 0.298 204 T C -0.133 174.534 174.700 -0.055 0.000 0.966 204 T CA -0.026 62.087 62.100 0.021 0.000 1.141 204 T CB 1.203 70.029 68.868 -0.070 0.000 0.905 204 T HN -0.406 nan 8.240 nan 0.000 0.535 205 V N 4.896 124.741 119.914 -0.115 0.000 2.604 205 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 205 V C -0.198 175.776 176.094 -0.200 0.000 1.043 205 V CA -1.050 61.160 62.300 -0.150 0.000 0.888 205 V CB 1.907 33.598 31.823 -0.219 0.000 0.995 205 V HN 0.714 nan 8.190 nan 0.000 0.429 206 I N 6.815 127.273 120.570 -0.187 0.000 2.312 206 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 206 I C -2.163 173.922 176.117 -0.053 0.000 1.031 206 I CA -2.614 58.550 61.300 -0.227 0.000 1.293 206 I CB 1.265 39.060 38.000 -0.341 0.000 1.403 206 I HN 0.378 nan 8.210 nan 0.000 0.484 207 P HA 0.147 nan 4.420 nan 0.000 0.275 207 P C -0.227 177.131 177.300 0.098 0.000 1.227 207 P CA -0.594 62.552 63.100 0.077 0.000 0.781 207 P CB 0.872 32.603 31.700 0.052 0.000 0.906 208 R N 3.330 123.906 120.500 0.128 0.000 2.421 208 R HA 0.149 4.489 4.340 -0.000 0.000 0.305 208 R C -0.050 176.308 176.300 0.097 0.000 1.039 208 R CA 0.238 56.400 56.100 0.103 0.000 1.003 208 R CB -0.236 30.116 30.300 0.087 0.000 0.959 208 R HN 0.541 nan 8.270 nan 0.000 0.427 209 N N 3.564 122.323 118.700 0.098 0.000 2.406 209 N HA -0.012 4.727 4.740 -0.000 0.000 0.283 209 N C 0.307 175.880 175.510 0.104 0.000 1.074 209 N CA -0.413 52.696 53.050 0.097 0.000 0.916 209 N CB 2.046 40.594 38.487 0.101 0.000 1.639 209 N HN 0.383 nan 8.380 nan 0.000 0.485 210 V N 4.277 124.249 119.914 0.098 0.000 2.380 210 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 210 V C 2.339 178.517 176.094 0.141 0.000 1.063 210 V CA 1.765 64.129 62.300 0.107 0.000 1.055 210 V CB -0.348 31.533 31.823 0.096 0.000 0.657 210 V HN 0.625 nan 8.190 nan 0.000 0.455 211 R N -0.577 120.015 120.500 0.153 0.000 2.096 211 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 211 R C 2.179 178.619 176.300 0.233 0.000 1.127 211 R CA 1.542 57.776 56.100 0.224 0.000 0.968 211 R CB -0.840 29.554 30.300 0.157 0.000 0.861 211 R HN 0.485 nan 8.270 nan 0.000 0.440 212 L N 0.076 121.404 121.223 0.175 0.000 2.056 212 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 212 L C 2.596 179.535 176.870 0.114 0.000 1.078 212 L CA 1.267 56.202 54.840 0.159 0.000 0.749 212 L CB -0.548 41.621 42.059 0.182 0.000 0.901 212 L HN 0.139 nan 8.230 nan 0.000 0.433 213 A N -0.326 122.559 122.820 0.107 0.000 1.933 213 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 213 A C 2.146 179.769 177.584 0.065 0.000 1.175 213 A CA 1.614 53.698 52.037 0.078 0.000 0.628 213 A CB -0.384 18.661 19.000 0.076 0.000 0.814 213 A HN 0.440 nan 8.150 nan 0.000 0.444 214 E N -0.306 119.952 120.200 0.096 0.000 2.072 214 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 214 E C 2.356 178.964 176.600 0.013 0.000 0.985 214 E CA 0.803 57.269 56.400 0.110 0.000 0.801 214 E CB -0.298 29.553 29.700 0.253 0.000 0.750 214 E HN 0.610 nan 8.360 nan 0.000 0.452 215 A N 1.850 124.594 122.820 -0.126 0.000 1.903 215 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 215 A C -0.318 177.250 177.584 -0.026 0.000 1.191 215 A CA 1.661 53.577 52.037 -0.201 0.000 0.638 215 A CB -1.565 17.410 19.000 -0.040 0.000 0.823 215 A HN 0.179 nan 8.150 nan 0.000 0.451 216 P HA -0.126 nan 4.420 nan 0.000 0.218 216 P C 1.842 179.120 177.300 -0.037 0.000 1.149 216 P CA 1.864 64.957 63.100 -0.012 0.000 0.817 216 P CB -0.266 31.425 31.700 -0.015 0.000 0.785 217 S N -1.521 114.132 115.700 -0.079 0.000 2.419 217 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 217 S C 1.517 175.930 174.600 -0.312 0.000 1.016 217 S CA 1.034 59.112 58.200 -0.203 0.000 0.974 217 S CB -1.640 61.392 63.200 -0.279 0.000 0.786 217 S HN 0.036 nan 8.310 nan 0.000 0.492 218 F N 1.905 121.779 119.950 -0.127 0.000 2.765 218 F HA 0.396 4.923 4.527 -0.001 0.000 0.302 218 F C 1.938 177.698 175.800 -0.068 0.000 1.111 218 F CA 0.045 57.987 58.000 -0.096 0.000 1.359 218 F CB -0.315 38.605 39.000 -0.134 0.000 1.097 218 F HN 0.371 nan 8.300 nan 0.000 0.577 219 G N 1.354 110.192 108.800 0.063 0.000 2.225 219 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.267 219 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.267 219 G C 0.138 175.062 174.900 0.040 0.000 1.024 219 G CA 0.104 45.221 45.100 0.029 0.000 0.784 219 G HN 0.372 nan 8.290 nan 0.000 0.507 220 K N 0.133 120.568 120.400 0.059 0.000 2.375 220 K HA 0.604 4.923 4.320 -0.000 0.000 0.249 220 K C 0.769 177.392 176.600 0.038 0.000 0.942 220 K CA -0.250 56.066 56.287 0.047 0.000 0.806 220 K CB 1.633 34.177 32.500 0.073 0.000 1.227 220 K HN 0.277 nan 8.250 nan 0.000 0.430 221 T N -1.080 113.492 114.554 0.031 0.000 2.802 221 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 221 T C 1.278 175.999 174.700 0.036 0.000 1.053 221 T CA -0.453 61.656 62.100 0.014 0.000 1.058 221 T CB 0.463 69.327 68.868 -0.007 0.000 0.988 221 T HN 0.490 nan 8.240 nan 0.000 0.539 222 I N 1.563 122.158 120.570 0.042 0.000 2.567 222 I HA 0.049 4.219 4.170 -0.000 0.000 0.257 222 I C 2.466 178.633 176.117 0.084 0.000 1.184 222 I CA 1.326 62.697 61.300 0.119 0.000 1.451 222 I CB -1.088 37.020 38.000 0.180 0.000 1.089 222 I HN 0.884 nan 8.210 nan 0.000 0.441 223 A N -0.711 122.094 122.820 -0.024 0.000 1.968 223 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 223 A C 2.193 179.751 177.584 -0.043 0.000 1.169 223 A CA 1.426 53.416 52.037 -0.078 0.000 0.638 223 A CB -0.417 18.335 19.000 -0.412 0.000 0.812 223 A HN 0.570 nan 8.150 nan 0.000 0.446 224 Q N -1.835 117.948 119.800 -0.029 0.000 2.089 224 Q HA -0.102 4.237 4.340 -0.000 0.000 0.195 224 Q C 2.110 178.110 176.000 0.001 0.000 0.963 224 Q CA 1.446 57.242 55.803 -0.012 0.000 0.834 224 Q CB -0.260 28.477 28.738 -0.002 0.000 0.906 224 Q HN 0.888 nan 8.270 nan 0.000 0.452 225 H N 0.137 119.161 119.070 -0.076 0.000 2.307 225 H HA 0.145 4.700 4.556 -0.001 0.000 0.303 225 H C -0.274 174.984 175.328 -0.118 0.000 1.073 225 H CA 1.477 57.446 56.048 -0.131 0.000 1.338 225 H CB 0.262 29.951 29.762 -0.123 0.000 1.389 225 H HN 0.158 nan 8.280 nan 0.000 0.503 226 A N 0.492 123.209 122.820 -0.171 0.000 3.007 226 A HA 0.300 4.620 4.320 -0.000 0.000 0.314 226 A C -2.131 175.410 177.584 -0.072 0.000 1.153 226 A CA -0.961 50.959 52.037 -0.195 0.000 0.780 226 A CB 0.641 19.512 19.000 -0.214 0.000 1.258 226 A HN 0.326 nan 8.150 nan 0.000 0.460 227 P HA -0.107 nan 4.420 nan 0.000 0.222 227 P C 1.053 178.269 177.300 -0.141 0.000 1.147 227 P CA 1.824 64.903 63.100 -0.035 0.000 0.790 227 P CB 0.010 31.701 31.700 -0.016 0.000 0.780 228 T N -4.203 110.270 114.554 -0.135 0.000 3.092 228 T HA 0.170 4.520 4.350 -0.000 0.000 0.258 228 T C 0.802 175.459 174.700 -0.072 0.000 1.031 228 T CA -0.341 61.664 62.100 -0.158 0.000 0.925 228 T CB -0.615 68.279 68.868 0.043 0.000 1.036 228 T HN 0.118 nan 8.240 nan 0.000 0.544 229 S N 1.629 117.278 115.700 -0.085 0.000 2.593 229 S HA 0.322 4.792 4.470 -0.000 0.000 0.269 229 S C -1.724 172.931 174.600 0.091 0.000 1.334 229 S CA -1.021 57.194 58.200 0.024 0.000 1.015 229 S CB 1.035 64.250 63.200 0.025 0.000 0.912 229 S HN -0.044 nan 8.310 nan 0.000 0.541 230 P HA 0.004 nan 4.420 nan 0.000 0.216 230 P C 1.630 178.993 177.300 0.105 0.000 1.150 230 P CA 1.593 64.788 63.100 0.159 0.000 0.837 230 P CB -0.433 31.325 31.700 0.096 0.000 0.786 231 G N -0.349 108.507 108.800 0.094 0.000 2.422 231 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 231 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 231 G C 1.584 176.582 174.900 0.164 0.000 1.140 231 G CA 0.781 45.951 45.100 0.118 0.000 0.775 231 G HN 0.317 nan 8.290 nan 0.000 0.545 232 A N 0.571 123.447 122.820 0.094 0.000 1.872 232 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 232 A C 2.158 179.640 177.584 -0.169 0.000 1.187 232 A CA 1.513 53.590 52.037 0.066 0.000 0.614 232 A CB -0.735 18.259 19.000 -0.009 0.000 0.826 232 A HN 0.409 nan 8.150 nan 0.000 0.442 233 H N -0.104 118.929 119.070 -0.063 0.000 2.352 233 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 233 H C 2.545 177.763 175.328 -0.182 0.000 1.097 233 H CA 1.566 57.535 56.048 -0.132 0.000 1.311 233 H CB -0.586 29.130 29.762 -0.078 0.000 1.377 233 H HN 0.530 nan 8.280 nan 0.000 0.504 234 A N 0.803 123.597 122.820 -0.044 0.000 1.877 234 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 234 A C 2.128 179.557 177.584 -0.258 0.000 1.186 234 A CA 1.297 53.231 52.037 -0.172 0.000 0.620 234 A CB -0.970 17.888 19.000 -0.237 0.000 0.822 234 A HN 0.302 nan 8.150 nan 0.000 0.443 235 Y N -0.263 119.948 120.300 -0.149 0.000 2.293 235 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 235 Y C 2.539 178.236 175.900 -0.337 0.000 1.137 235 Y CA 1.664 59.678 58.100 -0.144 0.000 1.202 235 Y CB -0.332 38.167 38.460 0.065 0.000 0.990 235 Y HN 0.403 nan 8.280 nan 0.000 0.537 236 R N 0.777 120.895 120.500 -0.637 0.000 2.073 236 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 236 R C 2.376 178.526 176.300 -0.250 0.000 1.134 236 R CA 1.729 57.388 56.100 -0.735 0.000 0.952 236 R CB -0.354 29.429 30.300 -0.862 0.000 0.850 236 R HN 0.217 nan 8.270 nan 0.000 0.433 237 R N -0.192 120.196 120.500 -0.187 0.000 2.092 237 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 237 R C 2.084 178.328 176.300 -0.093 0.000 1.119 237 R CA 1.373 57.410 56.100 -0.104 0.000 0.970 237 R CB -0.362 29.887 30.300 -0.085 0.000 0.864 237 R HN 0.318 nan 8.270 nan 0.000 0.440 238 L N 0.800 121.941 121.223 -0.137 0.000 2.046 238 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 238 L C 2.269 179.065 176.870 -0.124 0.000 1.077 238 L CA 2.153 56.883 54.840 -0.184 0.000 0.747 238 L CB -0.716 41.202 42.059 -0.235 0.000 0.896 238 L HN 0.246 nan 8.230 nan 0.000 0.432 239 A N -0.658 122.139 122.820 -0.038 0.000 1.892 239 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 239 A C 2.144 179.734 177.584 0.009 0.000 1.188 239 A CA 2.075 54.118 52.037 0.010 0.000 0.631 239 A CB -0.757 18.294 19.000 0.084 0.000 0.822 239 A HN 0.624 nan 8.150 nan 0.000 0.447 240 E N -0.809 119.392 120.200 0.001 0.000 2.085 240 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 240 E C 2.096 178.719 176.600 0.039 0.000 0.994 240 E CA 1.404 57.814 56.400 0.018 0.000 0.801 240 E CB -0.155 29.548 29.700 0.006 0.000 0.743 240 E HN 0.807 nan 8.360 nan 0.000 0.453 241 E N 0.357 120.577 120.200 0.033 0.000 2.106 241 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 241 E C 2.087 178.790 176.600 0.172 0.000 0.984 241 E CA 0.801 57.268 56.400 0.112 0.000 0.806 241 E CB 0.216 30.000 29.700 0.139 0.000 0.750 241 E HN 0.047 nan 8.360 nan 0.000 0.458 242 V N 1.046 121.009 119.914 0.080 0.000 2.343 242 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 242 V C 2.414 178.578 176.094 0.118 0.000 1.051 242 V CA 1.360 63.741 62.300 0.134 0.000 1.036 242 V CB -0.345 31.488 31.823 0.017 0.000 0.654 242 V HN 0.408 nan 8.190 nan 0.000 0.451 243 M N -0.271 119.375 119.600 0.076 0.000 2.117 243 M HA -0.111 4.368 4.480 -0.000 0.000 0.262 243 M C 2.410 178.753 176.300 0.071 0.000 1.065 243 M CA 2.125 57.464 55.300 0.065 0.000 1.114 243 M CB -1.584 31.046 32.600 0.050 0.000 1.361 243 M HN 0.394 nan 8.290 nan 0.000 0.408 244 A N 0.181 123.050 122.820 0.081 0.000 1.883 244 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 244 A C 2.357 179.991 177.584 0.084 0.000 1.186 244 A CA 1.780 53.864 52.037 0.079 0.000 0.624 244 A CB -0.627 18.426 19.000 0.088 0.000 0.822 244 A HN 0.485 nan 8.150 nan 0.000 0.444 245 R N -0.870 119.700 120.500 0.116 0.000 2.092 245 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 245 R C 2.063 178.405 176.300 0.069 0.000 1.119 245 R CA 1.288 57.445 56.100 0.094 0.000 0.970 245 R CB -0.563 29.811 30.300 0.122 0.000 0.864 245 R HN 0.406 nan 8.270 nan 0.000 0.440 246 V N 1.444 121.405 119.914 0.078 0.000 2.295 246 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 246 V C 2.248 178.368 176.094 0.043 0.000 1.049 246 V CA 1.813 64.147 62.300 0.056 0.000 1.024 246 V CB -0.460 31.397 31.823 0.056 0.000 0.648 246 V HN 0.366 nan 8.190 nan 0.000 0.447 247 Q N -0.128 119.699 119.800 0.044 0.000 2.124 247 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 247 Q C 2.247 178.265 176.000 0.030 0.000 0.977 247 Q CA 1.813 57.636 55.803 0.034 0.000 0.850 247 Q CB -0.135 28.624 28.738 0.035 0.000 0.901 247 Q HN 0.884 nan 8.270 nan 0.000 0.429 248 E N 0.071 120.291 120.200 0.033 0.000 2.385 248 E HA 0.122 4.471 4.350 -0.000 0.000 0.194 248 E C 0.534 177.146 176.600 0.020 0.000 1.013 248 E CA 0.290 56.705 56.400 0.026 0.000 0.866 248 E CB 0.142 29.860 29.700 0.029 0.000 0.832 248 E HN 0.164 nan 8.360 nan 0.000 0.500 249 A N 0.000 122.833 122.820 0.021 0.000 2.254 249 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 249 A CA 0.000 52.046 52.037 0.014 0.000 0.836 249 A CB 0.000 19.010 19.000 0.016 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486