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 3ejo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLAIEAVKD FLVKLQDDIC EALEAEDGQA TFMEDKWTRE GGGGGRTRVM DATA SEQUENCE VNGAVIEKGG VNFSHVYGKG LXXXXXXXXX DMTGCNFQAM GVSLVIHPKN DATA SEQUENCE PHVPTSHANV RLFVAEREGK EPVWWFGGGF DLTPYYAVEE DCRYFHQVAQ DATA SEQUENCE DLCKPFGADV YTRFKVWCDE YFFIPYRNEA RGIGGLFFDD LNEWPFEKCF DATA SEQUENCE EFVQAVGKGY IDAYIPIVNR RKNTPYTEQQ VEFQEFRRGR YAEFNLVIDR DATA SEQUENCE GTKFGLQSGG RTESILISLP PRARWGYDWQ PEPGTPEARL TEYFLMKRQW DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.346 0.000 1.302 2 S N 0.627 116.248 115.700 -0.131 0.000 2.383 2 S HA 0.016 4.487 4.470 0.002 0.000 0.227 2 S C 1.481 176.018 174.600 -0.105 0.000 1.026 2 S CA 0.996 59.135 58.200 -0.100 0.000 0.981 2 S CB -0.455 62.712 63.200 -0.055 0.000 0.818 2 S HN 0.711 nan 8.310 nan 0.000 0.472 3 L N 1.391 122.549 121.223 -0.109 0.000 2.093 3 L HA 0.034 4.375 4.340 0.002 0.000 0.208 3 L C 3.184 179.981 176.870 -0.121 0.000 1.085 3 L CA 1.027 55.814 54.840 -0.088 0.000 0.755 3 L CB -0.911 41.108 42.059 -0.066 0.000 0.904 3 L HN 0.440 nan 8.230 nan 0.000 0.435 4 A N 0.623 123.305 122.820 -0.231 0.000 1.877 4 A HA -0.191 4.130 4.320 0.002 0.000 0.216 4 A C 2.240 179.675 177.584 -0.249 0.000 1.186 4 A CA 1.612 53.447 52.037 -0.338 0.000 0.620 4 A CB -0.668 17.820 19.000 -0.853 0.000 0.822 4 A HN 0.334 nan 8.150 nan 0.000 0.443 5 I N -0.402 120.023 120.570 -0.242 0.000 2.226 5 I HA -0.223 3.948 4.170 0.002 0.000 0.245 5 I C 2.467 178.513 176.117 -0.118 0.000 1.100 5 I CA 1.284 62.468 61.300 -0.193 0.000 1.374 5 I CB -0.322 37.568 38.000 -0.184 0.000 1.057 5 I HN 0.272 nan 8.210 nan 0.000 0.413 6 E N 0.921 121.076 120.200 -0.076 0.000 2.077 6 E HA -0.205 4.146 4.350 0.002 0.000 0.193 6 E C 2.332 178.932 176.600 -0.000 0.000 0.989 6 E CA 1.481 57.865 56.400 -0.026 0.000 0.800 6 E CB -0.456 29.236 29.700 -0.014 0.000 0.746 6 E HN 0.504 nan 8.360 nan 0.000 0.452 7 A N 0.951 123.769 122.820 -0.003 0.000 1.908 7 A HA -0.155 4.166 4.320 0.002 0.000 0.218 7 A C 2.628 180.267 177.584 0.092 0.000 1.181 7 A CA 1.644 53.726 52.037 0.075 0.000 0.627 7 A CB -0.661 18.401 19.000 0.102 0.000 0.818 7 A HN 0.151 nan 8.150 nan 0.000 0.445 8 V N -0.139 119.715 119.914 -0.099 0.000 2.358 8 V HA -0.255 3.866 4.120 0.002 0.000 0.246 8 V C 2.432 178.625 176.094 0.165 0.000 1.047 8 V CA 2.346 64.618 62.300 -0.046 0.000 1.035 8 V CB -0.698 31.044 31.823 -0.136 0.000 0.658 8 V HN 0.549 nan 8.190 nan 0.000 0.452 9 K N 0.046 120.481 120.400 0.059 0.000 2.009 9 K HA -0.219 4.102 4.320 0.002 0.000 0.210 9 K C 1.961 178.565 176.600 0.007 0.000 1.049 9 K CA 1.984 58.306 56.287 0.060 0.000 0.929 9 K CB -0.384 32.126 32.500 0.017 0.000 0.714 9 K HN 0.400 nan 8.250 nan 0.000 0.440 10 D N 0.158 120.586 120.400 0.047 0.000 2.123 10 D HA -0.182 4.459 4.640 0.002 0.000 0.196 10 D C 1.666 178.034 176.300 0.113 0.000 0.992 10 D CA 0.926 54.953 54.000 0.045 0.000 0.833 10 D CB -0.248 40.602 40.800 0.084 0.000 0.954 10 D HN 0.107 nan 8.370 nan 0.000 0.455 11 F N 1.452 121.477 119.950 0.125 0.000 2.102 11 F HA -0.140 4.388 4.527 0.002 0.000 0.298 11 F C 2.059 177.920 175.800 0.103 0.000 1.105 11 F CA 1.206 59.306 58.000 0.167 0.000 1.239 11 F CB -0.624 38.608 39.000 0.388 0.000 0.991 11 F HN -0.101 nan 8.300 nan 0.000 0.474 12 L N -0.497 120.539 121.223 -0.312 0.000 2.046 12 L HA -0.203 4.138 4.340 0.002 0.000 0.208 12 L C 2.496 179.175 176.870 -0.318 0.000 1.077 12 L CA 1.022 55.619 54.840 -0.405 0.000 0.747 12 L CB -0.961 41.135 42.059 0.062 0.000 0.896 12 L HN 0.058 nan 8.230 nan 0.000 0.432 13 V N 0.248 119.959 119.914 -0.338 0.000 2.287 13 V HA -0.338 3.783 4.120 0.002 0.000 0.248 13 V C 2.616 178.569 176.094 -0.235 0.000 1.053 13 V CA 2.106 64.181 62.300 -0.375 0.000 1.027 13 V CB -0.447 31.147 31.823 -0.381 0.000 0.646 13 V HN 0.445 nan 8.190 nan 0.000 0.447 14 K N -0.530 119.765 120.400 -0.175 0.000 2.097 14 K HA -0.178 4.143 4.320 0.002 0.000 0.205 14 K C 2.128 178.649 176.600 -0.132 0.000 1.050 14 K CA 1.401 57.625 56.287 -0.106 0.000 0.938 14 K CB -0.188 32.304 32.500 -0.014 0.000 0.718 14 K HN 0.325 nan 8.250 nan 0.000 0.442 15 L N 1.891 122.960 121.223 -0.257 0.000 2.017 15 L HA -0.229 4.112 4.340 0.002 0.000 0.208 15 L C 2.557 179.323 176.870 -0.174 0.000 1.073 15 L CA 1.941 56.628 54.840 -0.255 0.000 0.745 15 L CB -0.705 41.021 42.059 -0.555 0.000 0.894 15 L HN 0.345 nan 8.230 nan 0.000 0.432 16 Q N -0.918 118.766 119.800 -0.194 0.000 2.061 16 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 16 Q C 1.782 177.686 176.000 -0.161 0.000 0.984 16 Q CA 2.221 57.925 55.803 -0.164 0.000 0.846 16 Q CB -0.205 28.451 28.738 -0.137 0.000 0.902 16 Q HN 0.563 nan 8.270 nan 0.000 0.421 17 D N 0.690 121.009 120.400 -0.135 0.000 2.092 17 D HA -0.159 4.482 4.640 0.002 0.000 0.193 17 D C 1.609 177.868 176.300 -0.067 0.000 0.994 17 D CA 1.497 55.438 54.000 -0.098 0.000 0.828 17 D CB -0.358 40.396 40.800 -0.077 0.000 0.963 17 D HN 0.370 nan 8.370 nan 0.000 0.450 18 D N 0.371 120.741 120.400 -0.050 0.000 2.117 18 D HA -0.090 4.551 4.640 0.002 0.000 0.197 18 D C 2.342 178.642 176.300 0.001 0.000 0.987 18 D CA 0.392 54.385 54.000 -0.013 0.000 0.829 18 D CB -0.281 40.521 40.800 0.004 0.000 0.961 18 D HN 0.291 nan 8.370 nan 0.000 0.460 19 I N 0.531 121.091 120.570 -0.017 0.000 2.226 19 I HA -0.272 3.899 4.170 0.002 0.000 0.245 19 I C 2.441 178.555 176.117 -0.006 0.000 1.100 19 I CA 0.647 61.961 61.300 0.024 0.000 1.374 19 I CB -0.189 37.822 38.000 0.017 0.000 1.057 19 I HN 0.068 nan 8.210 nan 0.000 0.413 20 C N 0.767 119.975 119.300 -0.154 0.000 2.432 20 C HA -0.150 4.311 4.460 0.002 0.000 0.277 20 C C 2.679 177.734 174.990 0.108 0.000 1.249 20 C CA 0.892 59.773 59.018 -0.227 0.000 1.725 20 C CB -1.072 26.396 27.740 -0.452 0.000 2.028 20 C HN 0.498 nan 8.230 nan 0.000 0.477 21 E N 0.990 121.225 120.200 0.058 0.000 2.077 21 E HA -0.152 4.199 4.350 0.002 0.000 0.193 21 E C 2.370 179.027 176.600 0.094 0.000 0.989 21 E CA 1.326 57.776 56.400 0.083 0.000 0.800 21 E CB -0.278 29.448 29.700 0.043 0.000 0.746 21 E HN 0.665 nan 8.360 nan 0.000 0.452 22 A N 1.230 124.100 122.820 0.083 0.000 1.883 22 A HA -0.182 4.139 4.320 0.002 0.000 0.217 22 A C 2.208 179.859 177.584 0.111 0.000 1.186 22 A CA 1.224 53.308 52.037 0.080 0.000 0.624 22 A CB -0.721 18.320 19.000 0.069 0.000 0.822 22 A HN 0.138 nan 8.150 nan 0.000 0.444 23 L N -0.913 120.421 121.223 0.185 0.000 2.093 23 L HA -0.188 4.153 4.340 0.002 0.000 0.208 23 L C 2.592 179.577 176.870 0.191 0.000 1.085 23 L CA 1.491 56.472 54.840 0.234 0.000 0.755 23 L CB -0.564 41.740 42.059 0.409 0.000 0.904 23 L HN 0.475 nan 8.230 nan 0.000 0.435 24 E N 0.189 120.520 120.200 0.219 0.000 2.051 24 E HA -0.234 4.117 4.350 0.002 0.000 0.192 24 E C 2.342 178.987 176.600 0.075 0.000 0.991 24 E CA 1.202 57.684 56.400 0.135 0.000 0.799 24 E CB -0.164 29.634 29.700 0.163 0.000 0.748 24 E HN 0.498 nan 8.360 nan 0.000 0.449 25 A N 1.246 124.108 122.820 0.071 0.000 1.883 25 A HA -0.264 4.057 4.320 0.002 0.000 0.217 25 A C 2.078 179.678 177.584 0.028 0.000 1.186 25 A CA 1.875 53.937 52.037 0.042 0.000 0.624 25 A CB -0.476 18.545 19.000 0.036 0.000 0.822 25 A HN 0.144 nan 8.150 nan 0.000 0.444 26 E N 0.070 120.289 120.200 0.031 0.000 2.106 26 E HA -0.173 4.178 4.350 0.002 0.000 0.192 26 E C 1.593 178.198 176.600 0.009 0.000 0.984 26 E CA 1.553 57.959 56.400 0.010 0.000 0.806 26 E CB -0.334 29.367 29.700 0.001 0.000 0.750 26 E HN 0.660 nan 8.360 nan 0.000 0.458 27 D N -1.743 118.670 120.400 0.021 0.000 2.097 27 D HA -0.061 4.580 4.640 0.002 0.000 0.197 27 D C 1.465 177.766 176.300 0.001 0.000 0.984 27 D CA 2.297 56.301 54.000 0.006 0.000 0.826 27 D CB -0.144 40.651 40.800 -0.009 0.000 0.973 27 D HN 0.314 nan 8.370 nan 0.000 0.460 28 G N -0.384 108.420 108.800 0.006 0.000 2.347 28 G HA2 -0.425 3.536 3.960 0.002 0.000 0.247 28 G HA3 -0.425 3.536 3.960 0.002 0.000 0.247 28 G C 1.068 175.969 174.900 0.000 0.000 1.037 28 G CA 0.777 45.880 45.100 0.005 0.000 0.622 28 G HN 0.483 nan 8.290 nan 0.000 0.521 29 Q N -0.061 119.735 119.800 -0.007 0.000 2.606 29 Q HA 0.627 4.968 4.340 0.002 0.000 0.215 29 Q C 1.694 177.681 176.000 -0.022 0.000 0.908 29 Q CA 0.813 56.609 55.803 -0.012 0.000 0.908 29 Q CB 0.467 29.198 28.738 -0.012 0.000 1.120 29 Q HN 0.922 nan 8.270 nan 0.000 0.628 30 A N 0.897 123.691 122.820 -0.043 0.000 2.287 30 A HA 0.505 4.826 4.320 0.002 0.000 0.273 30 A C -0.040 177.498 177.584 -0.075 0.000 1.091 30 A CA 0.194 52.188 52.037 -0.072 0.000 0.817 30 A CB 0.645 19.574 19.000 -0.119 0.000 1.069 30 A HN 0.400 nan 8.150 nan 0.000 0.492 31 T N -1.980 112.527 114.554 -0.077 0.000 2.907 31 T HA 0.653 5.003 4.350 0.002 0.000 0.292 31 T C -0.604 174.050 174.700 -0.077 0.000 1.043 31 T CA -0.511 61.568 62.100 -0.036 0.000 1.003 31 T CB 0.734 69.623 68.868 0.035 0.000 1.084 31 T HN 0.265 nan 8.240 nan 0.000 0.483 32 F N 2.217 122.188 119.950 0.035 0.000 2.484 32 F HA 0.419 4.947 4.527 0.002 0.000 0.360 32 F C 0.925 176.748 175.800 0.038 0.000 1.101 32 F CA -0.546 57.478 58.000 0.040 0.000 1.251 32 F CB 0.875 39.901 39.000 0.043 0.000 1.132 32 F HN 0.261 nan 8.300 nan 0.000 0.570 33 M N 3.308 123.043 119.600 0.225 0.000 2.180 33 M HA 0.226 4.707 4.480 0.002 0.000 0.350 33 M C -0.216 176.182 176.300 0.162 0.000 1.125 33 M CA -0.363 55.026 55.300 0.149 0.000 1.031 33 M CB 1.356 34.015 32.600 0.097 0.000 1.623 33 M HN 0.583 nan 8.290 nan 0.000 0.451 34 E N 1.785 122.061 120.200 0.126 0.000 2.259 34 E HA 0.201 4.552 4.350 0.002 0.000 0.281 34 E C -1.343 175.328 176.600 0.119 0.000 1.027 34 E CA -0.101 56.368 56.400 0.114 0.000 0.838 34 E CB 0.970 30.717 29.700 0.077 0.000 1.066 34 E HN 0.587 nan 8.360 nan 0.000 0.401 35 D N 3.593 124.085 120.400 0.153 0.000 2.421 35 D HA 0.208 4.849 4.640 0.002 0.000 0.254 35 D C -1.325 175.126 176.300 0.251 0.000 1.238 35 D CA -0.470 53.645 54.000 0.192 0.000 0.919 35 D CB 0.701 41.627 40.800 0.210 0.000 1.152 35 D HN 0.161 nan 8.370 nan 0.000 0.552 36 K N 3.698 124.200 120.400 0.169 0.000 2.201 36 K HA 0.505 4.826 4.320 0.002 0.000 0.278 36 K C -0.561 176.144 176.600 0.175 0.000 1.027 36 K CA -0.790 55.549 56.287 0.086 0.000 0.909 36 K CB 1.375 33.884 32.500 0.015 0.000 1.062 36 K HN 0.461 nan 8.250 nan 0.000 0.465 37 W N 0.498 121.833 121.300 0.058 0.000 3.047 37 W HA 0.532 5.193 4.660 0.002 0.000 0.341 37 W C -0.966 175.580 176.519 0.044 0.000 1.225 37 W CA -0.955 56.416 57.345 0.045 0.000 1.150 37 W CB 0.619 30.105 29.460 0.043 0.000 1.470 37 W HN 0.583 nan 8.180 nan 0.000 0.578 38 T N -0.776 113.990 114.554 0.352 0.000 2.883 38 T HA 0.655 5.006 4.350 0.002 0.000 0.296 38 T C -1.160 173.753 174.700 0.355 0.000 1.117 38 T CA -1.020 61.205 62.100 0.207 0.000 1.006 38 T CB 3.136 72.044 68.868 0.067 0.000 1.191 38 T HN 0.750 nan 8.240 nan 0.000 0.508 39 R N 0.853 121.502 120.500 0.249 0.000 2.621 39 R HA 0.456 4.797 4.340 0.002 0.000 0.292 39 R C -0.724 175.629 176.300 0.087 0.000 0.969 39 R CA -0.532 55.688 56.100 0.200 0.000 0.887 39 R CB 1.724 32.177 30.300 0.256 0.000 1.180 39 R HN 0.838 nan 8.270 nan 0.000 0.450 40 E N 2.622 122.858 120.200 0.060 0.000 2.493 40 E HA 0.072 4.423 4.350 0.002 0.000 0.255 40 E C 0.718 177.320 176.600 0.004 0.000 0.999 40 E CA 1.790 58.203 56.400 0.022 0.000 0.934 40 E CB 0.204 29.916 29.700 0.020 0.000 0.940 40 E HN 0.809 nan 8.360 nan 0.000 0.473 41 G N 2.569 111.349 108.800 -0.033 0.000 2.162 41 G HA2 -0.204 3.757 3.960 0.002 0.000 0.260 41 G HA3 -0.204 3.757 3.960 0.002 0.000 0.260 41 G C 0.455 175.293 174.900 -0.103 0.000 0.976 41 G CA 0.306 45.368 45.100 -0.064 0.000 0.655 41 G HN 1.020 nan 8.290 nan 0.000 0.533 42 G N -1.624 107.125 108.800 -0.087 0.000 3.176 42 G HA2 0.816 4.776 3.960 0.002 0.000 0.272 42 G HA3 0.816 4.776 3.960 0.002 0.000 0.272 42 G C 0.779 175.605 174.900 -0.123 0.000 1.349 42 G CA 0.442 45.490 45.100 -0.086 0.000 0.953 42 G HN 1.071 nan 8.290 nan 0.000 0.559 43 G N -1.399 107.411 108.800 0.016 0.000 3.224 43 G HA2 0.600 4.561 3.960 0.002 0.000 0.161 43 G HA3 0.600 4.561 3.960 0.002 0.000 0.161 43 G C 0.533 175.383 174.900 -0.085 0.000 1.872 43 G CA 0.681 45.755 45.100 -0.042 0.000 1.012 43 G HN 1.838 nan 8.290 nan 0.000 0.504 44 G N -3.025 105.641 108.800 -0.224 0.000 2.356 44 G HA2 0.609 4.570 3.960 0.002 0.000 0.281 44 G HA3 0.609 4.570 3.960 0.002 0.000 0.281 44 G C -0.664 173.524 174.900 -1.188 0.000 1.246 44 G CA 0.342 45.009 45.100 -0.723 0.000 0.889 44 G HN 1.685 nan 8.290 nan 0.000 0.486 45 G N -1.241 106.406 108.800 -1.922 0.000 2.600 45 G HA2 0.627 4.588 3.960 0.002 0.000 0.293 45 G HA3 0.627 4.588 3.960 0.002 0.000 0.293 45 G C -1.714 172.774 174.900 -0.688 0.000 1.408 45 G CA -0.543 43.894 45.100 -1.105 0.000 0.782 45 G HN 0.588 nan 8.290 nan 0.000 0.482 46 R N 0.512 121.014 120.500 0.003 0.000 2.422 46 R HA 0.538 4.878 4.340 0.002 0.000 0.307 46 R C -1.177 175.272 176.300 0.249 0.000 1.004 46 R CA -0.363 55.799 56.100 0.103 0.000 0.882 46 R CB 1.308 31.638 30.300 0.051 0.000 1.164 46 R HN 0.452 nan 8.270 nan 0.000 0.489 47 T N 4.890 119.643 114.554 0.333 0.000 2.743 47 T HA 0.400 4.751 4.350 0.002 0.000 0.292 47 T C -0.219 174.602 174.700 0.201 0.000 0.972 47 T CA -0.401 61.874 62.100 0.292 0.000 0.967 47 T CB 0.812 69.878 68.868 0.331 0.000 0.926 47 T HN 0.356 nan 8.240 nan 0.000 0.459 48 R N 2.246 122.838 120.500 0.153 0.000 2.387 48 R HA 0.675 5.016 4.340 0.002 0.000 0.314 48 R C -0.743 175.767 176.300 0.350 0.000 0.958 48 R CA -0.747 55.461 56.100 0.179 0.000 0.846 48 R CB 1.545 31.849 30.300 0.007 0.000 1.147 48 R HN 0.519 nan 8.270 nan 0.000 0.447 49 V N 0.530 120.707 119.914 0.438 0.000 2.709 49 V HA 0.617 4.738 4.120 0.002 0.000 0.308 49 V C -0.531 175.656 176.094 0.156 0.000 1.062 49 V CA -1.048 61.470 62.300 0.364 0.000 0.901 49 V CB 2.023 33.958 31.823 0.187 0.000 1.003 49 V HN 0.782 nan 8.190 nan 0.000 0.425 50 M N 5.407 124.928 119.600 -0.131 0.000 2.383 50 M HA 0.838 5.318 4.480 0.002 0.000 0.325 50 M C -1.150 175.052 176.300 -0.165 0.000 1.092 50 M CA -0.701 54.358 55.300 -0.402 0.000 0.961 50 M CB 1.882 33.888 32.600 -0.991 0.000 1.672 50 M HN 0.981 nan 8.290 nan 0.000 0.438 51 V N 2.183 122.026 119.914 -0.117 0.000 2.876 51 V HA 0.589 4.710 4.120 0.002 0.000 0.312 51 V C -0.303 175.755 176.094 -0.060 0.000 1.085 51 V CA -1.006 61.258 62.300 -0.059 0.000 0.945 51 V CB 1.798 33.606 31.823 -0.025 0.000 1.017 51 V HN 1.031 nan 8.190 nan 0.000 0.428 52 N N 1.637 120.313 118.700 -0.040 0.000 2.688 52 N HA -0.148 4.593 4.740 0.002 0.000 0.258 52 N C 0.423 175.911 175.510 -0.037 0.000 1.016 52 N CA 1.331 54.362 53.050 -0.031 0.000 0.747 52 N CB -0.789 37.685 38.487 -0.022 0.000 0.895 52 N HN 1.427 nan 8.380 nan 0.000 0.543 53 G N -0.812 107.960 108.800 -0.047 0.000 2.588 53 G HA2 0.552 4.513 3.960 0.002 0.000 0.281 53 G HA3 0.552 4.513 3.960 0.002 0.000 0.281 53 G C 0.989 175.879 174.900 -0.016 0.000 1.236 53 G CA 0.045 45.119 45.100 -0.044 0.000 0.969 53 G HN 0.322 nan 8.290 nan 0.000 0.504 54 A N -1.148 121.666 122.820 -0.009 0.000 2.119 54 A HA 0.256 4.577 4.320 0.002 0.000 0.217 54 A C 1.793 179.388 177.584 0.017 0.000 1.153 54 A CA 1.671 53.713 52.037 0.008 0.000 0.692 54 A CB -0.047 18.957 19.000 0.007 0.000 0.799 54 A HN 0.473 nan 8.150 nan 0.000 0.458 55 V N -1.280 118.638 119.914 0.007 0.000 3.054 55 V HA 0.246 4.367 4.120 0.002 0.000 0.227 55 V C 0.506 176.609 176.094 0.014 0.000 1.252 55 V CA 0.119 62.427 62.300 0.013 0.000 1.279 55 V CB -0.117 31.712 31.823 0.011 0.000 1.118 55 V HN 0.330 nan 8.190 nan 0.000 0.504 56 I N 1.780 122.354 120.570 0.006 0.000 2.301 56 I HA 0.173 4.344 4.170 0.002 0.000 0.292 56 I C 1.400 177.507 176.117 -0.017 0.000 1.046 56 I CA 0.356 61.662 61.300 0.010 0.000 1.282 56 I CB 1.327 39.324 38.000 -0.005 0.000 1.409 56 I HN 0.311 nan 8.210 nan 0.000 0.484 57 E N 5.942 126.142 120.200 0.000 0.000 2.112 57 E HA -0.032 4.319 4.350 0.002 0.000 0.190 57 E C 0.564 177.163 176.600 -0.001 0.000 0.979 57 E CA 0.918 57.311 56.400 -0.011 0.000 0.814 57 E CB 0.461 30.147 29.700 -0.023 0.000 0.762 57 E HN 0.467 nan 8.360 nan 0.000 0.460 58 K N -0.226 120.197 120.400 0.038 0.000 2.652 58 K HA 0.400 4.721 4.320 0.002 0.000 0.249 58 K C -1.445 175.210 176.600 0.092 0.000 0.986 58 K CA -0.362 55.964 56.287 0.065 0.000 0.867 58 K CB 1.589 34.147 32.500 0.097 0.000 1.201 58 K HN 0.145 nan 8.250 nan 0.000 0.450 59 G N 1.236 110.078 108.800 0.070 0.000 2.524 59 G HA2 0.735 4.696 3.960 0.002 0.000 0.310 59 G HA3 0.735 4.696 3.960 0.002 0.000 0.310 59 G C -1.009 174.048 174.900 0.261 0.000 1.279 59 G CA -0.996 44.194 45.100 0.151 0.000 0.974 59 G HN 0.561 nan 8.290 nan 0.000 0.484 60 G N -0.940 108.013 108.800 0.254 0.000 2.662 60 G HA2 0.569 4.530 3.960 0.002 0.000 0.302 60 G HA3 0.569 4.530 3.960 0.002 0.000 0.302 60 G C -1.454 173.533 174.900 0.146 0.000 1.389 60 G CA -0.498 44.745 45.100 0.238 0.000 0.998 60 G HN 0.992 nan 8.290 nan 0.000 0.502 61 V N 2.730 122.684 119.914 0.067 0.000 2.439 61 V HA 0.350 4.470 4.120 0.002 0.000 0.277 61 V C -1.003 175.085 176.094 -0.010 0.000 1.008 61 V CA -1.217 61.045 62.300 -0.064 0.000 0.846 61 V CB 1.093 32.749 31.823 -0.278 0.000 1.031 61 V HN 0.641 nan 8.190 nan 0.000 0.441 62 N N 3.177 121.910 118.700 0.054 0.000 2.399 62 N HA 0.628 5.369 4.740 0.002 0.000 0.295 62 N C -0.961 174.635 175.510 0.143 0.000 1.048 62 N CA -0.359 52.770 53.050 0.133 0.000 0.886 62 N CB 2.157 40.742 38.487 0.164 0.000 1.185 62 N HN 0.620 nan 8.380 nan 0.000 0.487 63 F N 1.219 121.187 119.950 0.030 0.000 2.450 63 F HA 0.669 5.197 4.527 0.002 0.000 0.332 63 F C -0.267 175.556 175.800 0.038 0.000 1.093 63 F CA -0.530 57.463 58.000 -0.011 0.000 1.003 63 F CB 1.023 39.980 39.000 -0.073 0.000 1.151 63 F HN 0.475 nan 8.300 nan 0.000 0.474 64 S N 3.411 118.554 115.700 -0.928 0.000 2.546 64 S HA 0.328 4.799 4.470 0.002 0.000 0.272 64 S C -1.661 172.417 174.600 -0.871 0.000 1.140 64 S CA -0.727 57.095 58.200 -0.631 0.000 0.920 64 S CB 1.092 64.266 63.200 -0.043 0.000 1.083 64 S HN 0.954 nan 8.310 nan 0.000 0.476 65 H N 1.849 120.543 119.070 -0.628 0.000 2.718 65 H HA 0.641 5.198 4.556 0.002 0.000 0.295 65 H C -1.058 174.137 175.328 -0.222 0.000 1.051 65 H CA -0.707 55.102 56.048 -0.398 0.000 1.260 65 H CB 0.681 30.334 29.762 -0.181 0.000 1.403 65 H HN 0.551 nan 8.280 nan 0.000 0.488 66 V N 5.490 125.410 119.914 0.009 0.000 2.716 66 V HA 0.192 4.313 4.120 0.002 0.000 0.304 66 V C -0.576 175.384 176.094 -0.224 0.000 1.053 66 V CA -0.182 62.118 62.300 -0.000 0.000 0.984 66 V CB 1.277 33.160 31.823 0.100 0.000 1.021 66 V HN 0.665 nan 8.190 nan 0.000 0.467 67 Y N 0.678 120.790 120.300 -0.313 0.000 3.323 67 Y HA 0.837 5.388 4.550 0.002 0.000 0.285 67 Y C 0.636 175.973 175.900 -0.939 0.000 1.897 67 Y CA 0.249 58.034 58.100 -0.525 0.000 0.959 67 Y CB 1.453 39.688 38.460 -0.375 0.000 1.453 67 Y HN 0.896 nan 8.280 nan 0.000 0.602 68 G N 0.874 109.467 108.800 -0.345 0.000 2.539 68 G HA2 0.087 4.048 3.960 0.002 0.000 0.686 68 G HA3 0.087 4.048 3.960 0.002 0.000 0.686 68 G C -2.070 172.814 174.900 -0.027 0.000 1.258 68 G CA -1.069 43.893 45.100 -0.229 0.000 0.846 68 G HN 0.469 nan 8.290 nan 0.000 0.647 69 K N 0.458 121.013 120.400 0.258 0.000 2.265 69 K HA 0.707 5.028 4.320 0.002 0.000 0.267 69 K C 0.367 177.198 176.600 0.385 0.000 0.994 69 K CA -0.303 56.159 56.287 0.292 0.000 0.860 69 K CB 1.874 34.461 32.500 0.144 0.000 1.099 69 K HN 2.441 nan 8.250 nan 0.000 0.448 70 G N 2.185 111.211 108.800 0.377 0.000 3.307 70 G HA2 -0.163 3.798 3.960 0.002 0.000 0.686 70 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 70 G C -0.724 174.102 174.900 -0.123 0.000 0.983 70 G CA -0.826 44.372 45.100 0.163 0.000 0.804 70 G HN 0.504 nan 8.290 nan 0.000 0.531 82 M N 2.342 121.970 119.600 0.048 0.000 2.047 82 M HA 0.473 4.954 4.480 0.002 0.000 0.342 82 M C 0.185 176.518 176.300 0.055 0.000 1.058 82 M CA -0.651 54.692 55.300 0.072 0.000 0.991 82 M CB 1.778 34.451 32.600 0.121 0.000 1.474 82 M HN 0.224 nan 8.290 nan 0.000 0.419 83 T N 1.207 115.789 114.554 0.047 0.000 3.115 83 T HA 0.301 4.652 4.350 0.002 0.000 0.256 83 T C 1.218 175.938 174.700 0.034 0.000 0.970 83 T CA 0.737 62.853 62.100 0.028 0.000 1.010 83 T CB 0.287 69.166 68.868 0.019 0.000 1.151 83 T HN 0.895 nan 8.240 nan 0.000 0.479 84 G N 1.639 110.471 108.800 0.052 0.000 3.707 84 G HA2 0.335 4.296 3.960 0.002 0.000 0.286 84 G HA3 0.335 4.296 3.960 0.002 0.000 0.286 84 G C 0.532 175.493 174.900 0.102 0.000 1.112 84 G CA 0.005 45.147 45.100 0.069 0.000 0.861 84 G HN 0.723 nan 8.290 nan 0.000 0.534 85 C N -0.096 119.275 119.300 0.119 0.000 2.605 85 C HA 0.464 4.925 4.460 0.002 0.000 0.404 85 C C 0.347 175.470 174.990 0.221 0.000 1.284 85 C CA -1.739 57.368 59.018 0.148 0.000 2.199 85 C CB 0.328 28.160 27.740 0.154 0.000 2.647 85 C HN 0.276 nan 8.230 nan 0.000 0.604 86 N N 2.872 121.677 118.700 0.175 0.000 2.429 86 N HA 0.254 4.994 4.740 0.002 0.000 0.271 86 N C -0.505 175.103 175.510 0.163 0.000 1.272 86 N CA 0.323 53.477 53.050 0.172 0.000 0.921 86 N CB -0.038 38.499 38.487 0.084 0.000 1.128 86 N HN 0.804 nan 8.380 nan 0.000 0.481 87 F N 0.212 120.141 119.950 -0.035 0.000 2.458 87 F HA 0.611 5.139 4.527 0.002 0.000 0.330 87 F C 0.021 175.603 175.800 -0.363 0.000 1.082 87 F CA -1.103 56.767 58.000 -0.216 0.000 0.995 87 F CB 1.438 40.444 39.000 0.009 0.000 1.170 87 F HN 0.233 nan 8.300 nan 0.000 0.478 88 Q N 2.638 121.935 119.800 -0.839 0.000 2.295 88 Q HA 0.705 5.046 4.340 0.002 0.000 0.268 88 Q C -2.107 173.371 176.000 -0.870 0.000 1.010 88 Q CA -0.883 54.423 55.803 -0.827 0.000 0.856 88 Q CB 2.292 30.628 28.738 -0.670 0.000 1.349 88 Q HN 1.167 nan 8.270 nan 0.000 0.412 89 A N 4.675 127.174 122.820 -0.535 0.000 2.422 89 A HA 0.851 5.172 4.320 0.002 0.000 0.302 89 A C -0.977 176.415 177.584 -0.321 0.000 1.041 89 A CA -0.779 51.051 52.037 -0.344 0.000 0.708 89 A CB 1.421 20.399 19.000 -0.037 0.000 1.257 89 A HN 0.752 nan 8.150 nan 0.000 0.414 90 M N 1.783 121.160 119.600 -0.372 0.000 2.386 90 M HA 0.859 5.340 4.480 0.002 0.000 0.293 90 M C -0.373 175.748 176.300 -0.298 0.000 1.120 90 M CA -0.342 54.681 55.300 -0.460 0.000 0.909 90 M CB 2.026 34.262 32.600 -0.607 0.000 1.661 90 M HN 1.332 nan 8.290 nan 0.000 0.452 91 G N 1.315 109.903 108.800 -0.354 0.000 2.523 91 G HA2 0.568 4.529 3.960 0.002 0.000 0.291 91 G HA3 0.568 4.529 3.960 0.002 0.000 0.291 91 G C -2.278 172.535 174.900 -0.147 0.000 1.450 91 G CA -0.661 44.342 45.100 -0.162 0.000 0.790 91 G HN 0.658 nan 8.290 nan 0.000 0.496 92 V N 0.470 120.359 119.914 -0.041 0.000 2.495 92 V HA 0.766 4.887 4.120 0.002 0.000 0.298 92 V C 0.020 176.082 176.094 -0.054 0.000 1.031 92 V CA -0.603 61.685 62.300 -0.020 0.000 0.871 92 V CB 1.527 33.329 31.823 -0.034 0.000 0.988 92 V HN 0.843 nan 8.190 nan 0.000 0.432 93 S N 5.022 120.706 115.700 -0.028 0.000 2.521 93 S HA 0.913 5.384 4.470 0.002 0.000 0.295 93 S C -1.133 173.452 174.600 -0.025 0.000 1.098 93 S CA -0.553 57.637 58.200 -0.016 0.000 0.999 93 S CB 1.293 64.537 63.200 0.073 0.000 1.034 93 S HN 0.766 nan 8.310 nan 0.000 0.483 94 L N 2.252 123.427 121.223 -0.079 0.000 2.466 94 L HA 0.967 5.308 4.340 0.002 0.000 0.258 94 L C -1.664 175.200 176.870 -0.010 0.000 0.973 94 L CA -0.818 53.977 54.840 -0.076 0.000 0.826 94 L CB 1.760 43.694 42.059 -0.208 0.000 1.372 94 L HN 0.339 nan 8.230 nan 0.000 0.409 95 V N 3.588 123.508 119.914 0.011 0.000 2.668 95 V HA 0.594 4.715 4.120 0.002 0.000 0.304 95 V C -0.819 175.176 176.094 -0.165 0.000 1.071 95 V CA -0.292 61.973 62.300 -0.059 0.000 0.894 95 V CB 1.928 33.746 31.823 -0.008 0.000 1.008 95 V HN 0.650 nan 8.190 nan 0.000 0.425 96 I N 4.185 124.606 120.570 -0.249 0.000 2.389 96 I HA 0.467 4.638 4.170 0.002 0.000 0.288 96 I C -0.504 175.465 176.117 -0.248 0.000 0.999 96 I CA -0.494 60.723 61.300 -0.139 0.000 1.129 96 I CB 1.481 39.500 38.000 0.031 0.000 1.288 96 I HN 0.588 nan 8.210 nan 0.000 0.444 97 H N 6.474 125.555 119.070 0.017 0.000 2.691 97 H HA 0.370 4.927 4.556 0.002 0.000 0.281 97 H C -2.357 172.971 175.328 0.000 0.000 1.121 97 H CA -1.986 54.051 56.048 -0.018 0.000 1.254 97 H CB 1.164 30.883 29.762 -0.072 0.000 1.390 97 H HN 0.247 nan 8.280 nan 0.000 0.491 98 P HA 0.061 nan 4.420 nan 0.000 0.274 98 P C 1.227 178.510 177.300 -0.028 0.000 1.231 98 P CA -0.461 62.681 63.100 0.069 0.000 0.790 98 P CB 1.908 33.663 31.700 0.093 0.000 0.951 99 K N 1.829 122.195 120.400 -0.056 0.000 2.002 99 K HA -0.155 4.166 4.320 0.002 0.000 0.209 99 K C 0.825 177.244 176.600 -0.301 0.000 1.048 99 K CA 1.133 57.343 56.287 -0.128 0.000 0.930 99 K CB -0.293 32.176 32.500 -0.050 0.000 0.714 99 K HN 0.367 nan 8.250 nan 0.000 0.438 100 N N 1.245 119.778 118.700 -0.277 0.000 2.416 100 N HA 0.026 4.767 4.740 0.002 0.000 0.265 100 N C -2.178 173.146 175.510 -0.310 0.000 1.195 100 N CA -1.649 51.120 53.050 -0.470 0.000 0.943 100 N CB 1.385 39.801 38.487 -0.118 0.000 1.115 100 N HN 0.007 nan 8.380 nan 0.000 0.481 101 P HA -0.131 nan 4.420 nan 0.000 0.218 101 P C 0.581 177.883 177.300 0.004 0.000 1.146 101 P CA 1.292 64.248 63.100 -0.240 0.000 0.813 101 P CB 0.052 31.627 31.700 -0.208 0.000 0.778 102 H N -1.598 117.516 119.070 0.073 0.000 2.563 102 H HA 0.091 4.648 4.556 0.001 0.000 0.272 102 H C 0.314 175.693 175.328 0.085 0.000 1.005 102 H CA 0.409 56.527 56.048 0.116 0.000 1.171 102 H CB -0.097 29.687 29.762 0.037 0.000 1.351 102 H HN 0.039 nan 8.280 nan 0.000 0.602 103 V N 3.216 123.220 119.914 0.150 0.000 2.370 103 V HA 0.198 4.319 4.120 0.002 0.000 0.279 103 V C -2.074 174.128 176.094 0.180 0.000 1.029 103 V CA -1.959 60.403 62.300 0.104 0.000 0.870 103 V CB 1.705 33.561 31.823 0.054 0.000 0.984 103 V HN -0.021 nan 8.190 nan 0.000 0.451 104 P HA 0.157 nan 4.420 nan 0.000 0.271 104 P C 0.201 177.601 177.300 0.167 0.000 1.218 104 P CA 0.053 63.191 63.100 0.064 0.000 0.780 104 P CB 0.362 32.032 31.700 -0.051 0.000 0.901 105 T N 1.806 116.385 114.554 0.043 0.000 2.926 105 T HA 0.360 4.711 4.350 0.002 0.000 0.307 105 T C 0.371 174.977 174.700 -0.157 0.000 1.059 105 T CA 0.294 62.372 62.100 -0.036 0.000 1.122 105 T CB -0.097 68.701 68.868 -0.116 0.000 0.972 105 T HN 0.551 nan 8.240 nan 0.000 0.545 106 S N 1.768 117.310 115.700 -0.264 0.000 2.651 106 S HA 0.652 5.123 4.470 0.002 0.000 0.279 106 S C -1.358 173.174 174.600 -0.114 0.000 1.148 106 S CA -1.006 57.042 58.200 -0.254 0.000 0.837 106 S CB 2.241 65.082 63.200 -0.599 0.000 1.138 106 S HN 0.915 nan 8.310 nan 0.000 0.478 107 H N -0.135 118.863 119.070 -0.119 0.000 3.046 107 H HA 0.707 5.264 4.556 0.002 0.000 0.363 107 H C -1.726 173.533 175.328 -0.115 0.000 1.203 107 H CA -0.403 55.572 56.048 -0.121 0.000 1.169 107 H CB 1.707 31.454 29.762 -0.025 0.000 1.851 107 H HN 1.200 nan 8.280 nan 0.000 0.546 108 A N 3.834 126.080 122.820 -0.958 0.000 2.606 108 A HA 0.447 4.768 4.320 0.002 0.000 0.293 108 A C -1.525 175.660 177.584 -0.666 0.000 1.082 108 A CA -0.858 50.732 52.037 -0.745 0.000 0.685 108 A CB 2.205 20.803 19.000 -0.670 0.000 1.284 108 A HN 0.726 nan 8.150 nan 0.000 0.408 109 N N -0.000 118.469 118.700 -0.384 0.000 2.324 109 N HA 0.581 5.321 4.740 0.002 0.000 0.285 109 N C -1.880 173.530 175.510 -0.166 0.000 1.076 109 N CA -0.073 52.838 53.050 -0.232 0.000 0.864 109 N CB 2.364 40.755 38.487 -0.161 0.000 1.632 109 N HN 1.204 nan 8.380 nan 0.000 0.478 110 V N 0.639 120.504 119.914 -0.081 0.000 2.668 110 V HA 0.780 4.901 4.120 0.002 0.000 0.304 110 V C -0.805 175.320 176.094 0.051 0.000 1.071 110 V CA -0.916 61.400 62.300 0.026 0.000 0.894 110 V CB 1.503 33.434 31.823 0.180 0.000 1.008 110 V HN 0.783 nan 8.190 nan 0.000 0.425 111 R N 3.629 124.173 120.500 0.073 0.000 2.668 111 R HA 0.874 5.215 4.340 0.002 0.000 0.272 111 R C -2.087 174.233 176.300 0.032 0.000 1.019 111 R CA -0.899 55.211 56.100 0.016 0.000 0.894 111 R CB 2.400 32.664 30.300 -0.061 0.000 1.228 111 R HN 0.733 nan 8.270 nan 0.000 0.460 112 L N 2.135 123.278 121.223 -0.134 0.000 2.346 112 L HA 0.655 4.996 4.340 0.002 0.000 0.274 112 L C -1.633 175.022 176.870 -0.358 0.000 1.007 112 L CA -0.748 53.845 54.840 -0.411 0.000 0.818 112 L CB 1.895 43.633 42.059 -0.535 0.000 1.284 112 L HN 0.724 nan 8.230 nan 0.000 0.424 113 F N 4.842 124.393 119.950 -0.666 0.000 2.507 113 F HA 0.784 5.312 4.527 0.002 0.000 0.325 113 F C -1.253 174.128 175.800 -0.698 0.000 1.116 113 F CA -0.563 56.975 58.000 -0.769 0.000 0.930 113 F CB 1.847 40.098 39.000 -1.248 0.000 1.146 113 F HN 0.259 nan 8.300 nan 0.000 0.447 114 V N 4.939 124.346 119.914 -0.845 0.000 2.588 114 V HA 0.827 4.948 4.120 0.002 0.000 0.304 114 V C -0.732 175.045 176.094 -0.529 0.000 1.042 114 V CA -0.715 61.309 62.300 -0.461 0.000 0.877 114 V CB 1.538 33.167 31.823 -0.324 0.000 0.996 114 V HN 0.958 nan 8.190 nan 0.000 0.425 115 A N 4.050 126.800 122.820 -0.117 0.000 2.343 115 A HA 0.834 5.155 4.320 0.002 0.000 0.308 115 A C -0.549 177.081 177.584 0.076 0.000 1.092 115 A CA -0.614 51.449 52.037 0.044 0.000 0.751 115 A CB 0.982 20.180 19.000 0.330 0.000 1.203 115 A HN 0.809 nan 8.150 nan 0.000 0.452 116 E N 1.467 121.701 120.200 0.057 0.000 2.183 116 E HA 0.621 4.972 4.350 0.002 0.000 0.271 116 E C -0.953 175.691 176.600 0.074 0.000 0.919 116 E CA -0.754 55.681 56.400 0.057 0.000 0.781 116 E CB 2.120 31.836 29.700 0.026 0.000 1.140 116 E HN 0.590 nan 8.360 nan 0.000 0.402 117 R N 0.933 121.475 120.500 0.069 0.000 2.854 117 R HA 0.220 4.561 4.340 0.002 0.000 0.271 117 R C -0.517 175.813 176.300 0.050 0.000 0.994 117 R CA -0.887 55.252 56.100 0.065 0.000 0.945 117 R CB 1.138 31.479 30.300 0.069 0.000 1.194 117 R HN 0.390 nan 8.270 nan 0.000 0.476 118 E N 0.910 121.137 120.200 0.044 0.000 2.384 118 E HA 0.136 4.487 4.350 0.002 0.000 0.266 118 E C 0.247 176.867 176.600 0.034 0.000 1.012 118 E CA 1.023 57.444 56.400 0.035 0.000 0.901 118 E CB 0.742 30.460 29.700 0.031 0.000 0.967 118 E HN 0.731 nan 8.360 nan 0.000 0.435 119 G N 4.068 112.886 108.800 0.031 0.000 2.198 119 G HA2 -0.224 3.737 3.960 0.002 0.000 0.260 119 G HA3 -0.224 3.737 3.960 0.002 0.000 0.260 119 G C -0.099 174.822 174.900 0.035 0.000 1.025 119 G CA 0.616 45.734 45.100 0.030 0.000 0.769 119 G HN 0.398 nan 8.290 nan 0.000 0.507 120 K N -0.292 120.132 120.400 0.041 0.000 2.508 120 K HA 0.427 4.748 4.320 0.002 0.000 0.260 120 K C -0.161 176.472 176.600 0.055 0.000 0.949 120 K CA -0.908 55.407 56.287 0.048 0.000 0.834 120 K CB 1.489 34.022 32.500 0.055 0.000 1.365 120 K HN 0.141 nan 8.250 nan 0.000 0.437 121 E N 1.915 122.153 120.200 0.063 0.000 2.373 121 E HA 0.214 4.565 4.350 0.002 0.000 0.267 121 E C -2.172 174.488 176.600 0.100 0.000 1.032 121 E CA -1.903 54.545 56.400 0.080 0.000 0.889 121 E CB -0.056 29.700 29.700 0.093 0.000 0.984 121 E HN 0.168 nan 8.360 nan 0.000 0.425 122 P HA -0.063 nan 4.420 nan 0.000 0.264 122 P C -0.505 176.917 177.300 0.204 0.000 1.183 122 P CA 0.069 63.254 63.100 0.140 0.000 0.763 122 P CB 0.301 32.077 31.700 0.126 0.000 0.807 123 V N 2.648 122.670 119.914 0.180 0.000 2.383 123 V HA 0.669 4.790 4.120 0.002 0.000 0.275 123 V C -0.460 175.783 176.094 0.249 0.000 1.036 123 V CA -0.645 61.762 62.300 0.178 0.000 0.889 123 V CB 0.546 32.504 31.823 0.226 0.000 0.985 123 V HN 0.630 nan 8.190 nan 0.000 0.459 124 W N 4.638 126.055 121.300 0.194 0.000 2.936 124 W HA 0.858 5.519 4.660 0.002 0.000 0.338 124 W C -1.805 174.891 176.519 0.294 0.000 1.121 124 W CA -1.371 56.018 57.345 0.073 0.000 1.209 124 W CB 1.452 30.915 29.460 0.003 0.000 1.420 124 W HN 0.952 nan 8.180 nan 0.000 0.516 125 W N 1.525 123.004 121.300 0.299 0.000 3.137 125 W HA 0.736 5.397 4.660 0.002 0.000 0.324 125 W C -2.431 174.172 176.519 0.141 0.000 1.253 125 W CA -1.682 55.793 57.345 0.216 0.000 1.183 125 W CB 0.494 29.966 29.460 0.020 0.000 1.424 125 W HN 0.205 nan 8.180 nan 0.000 0.566 126 F N 1.691 121.949 119.950 0.513 0.000 2.450 126 F HA 0.893 5.421 4.527 0.002 0.000 0.328 126 F C 0.975 176.923 175.800 0.245 0.000 1.068 126 F CA -0.073 58.129 58.000 0.336 0.000 1.007 126 F CB 2.164 41.397 39.000 0.389 0.000 1.251 126 F HN 0.711 nan 8.300 nan 0.000 0.492 127 G N -0.659 108.234 108.800 0.155 0.000 2.684 127 G HA2 0.645 4.606 3.960 0.002 0.000 0.290 127 G HA3 0.645 4.606 3.960 0.002 0.000 0.290 127 G C -0.861 173.499 174.900 -0.901 0.000 1.425 127 G CA -0.254 44.542 45.100 -0.506 0.000 0.822 127 G HN 1.130 nan 8.290 nan 0.000 0.482 128 G N -1.823 106.041 108.800 -1.560 0.000 2.302 128 G HA2 0.713 4.674 3.960 0.002 0.000 0.264 128 G HA3 0.713 4.674 3.960 0.002 0.000 0.264 128 G C 0.071 174.273 174.900 -1.163 0.000 1.335 128 G CA 0.961 45.403 45.100 -1.096 0.000 0.982 128 G HN 2.735 nan 8.290 nan 0.000 0.473 129 G N -2.017 106.518 108.800 -0.442 0.000 2.369 129 G HA2 0.667 4.628 3.960 0.002 0.000 0.295 129 G HA3 0.667 4.628 3.960 0.002 0.000 0.295 129 G C -0.989 173.895 174.900 -0.026 0.000 1.298 129 G CA 0.347 45.344 45.100 -0.172 0.000 0.940 129 G HN 2.313 nan 8.290 nan 0.000 0.536 130 F N -0.481 119.541 119.950 0.120 0.000 2.645 130 F HA 0.887 5.415 4.527 0.001 0.000 0.310 130 F C -1.039 174.934 175.800 0.288 0.000 1.102 130 F CA -0.937 57.140 58.000 0.129 0.000 0.952 130 F CB 2.068 41.175 39.000 0.179 0.000 1.326 130 F HN 0.881 nan 8.300 nan 0.000 0.456 131 D N 1.066 121.831 120.400 0.610 0.000 2.654 131 D HA 0.486 5.127 4.640 0.002 0.000 0.231 131 D C -2.205 174.143 176.300 0.079 0.000 1.239 131 D CA -0.396 53.823 54.000 0.364 0.000 0.790 131 D CB 2.676 43.449 40.800 -0.044 0.000 1.480 131 D HN 0.738 nan 8.370 nan 0.000 0.442 132 L N 0.211 121.267 121.223 -0.278 0.000 2.329 132 L HA 0.533 4.874 4.340 0.002 0.000 0.279 132 L C -0.583 176.098 176.870 -0.315 0.000 1.014 132 L CA 0.132 54.664 54.840 -0.512 0.000 0.814 132 L CB 2.025 43.411 42.059 -1.123 0.000 1.257 132 L HN 0.543 nan 8.230 nan 0.000 0.424 133 T N 6.032 120.415 114.554 -0.285 0.000 3.250 133 T HA 0.398 4.749 4.350 0.002 0.000 0.391 133 T C -2.644 171.749 174.700 -0.511 0.000 1.502 133 T CA -0.925 60.988 62.100 -0.312 0.000 1.320 133 T CB 0.697 69.439 68.868 -0.209 0.000 1.102 133 T HN 0.399 nan 8.240 nan 0.000 0.610 134 P HA 0.273 nan 4.420 nan 0.000 0.274 134 P C -0.382 176.550 177.300 -0.613 0.000 1.246 134 P CA -0.359 62.480 63.100 -0.436 0.000 0.795 134 P CB 1.370 32.880 31.700 -0.318 0.000 1.006 135 Y N -1.214 119.043 120.300 -0.072 0.000 2.569 135 Y HA 0.228 4.779 4.550 0.001 0.000 0.278 135 Y C 0.787 176.580 175.900 -0.178 0.000 1.130 135 Y CA 0.723 58.773 58.100 -0.083 0.000 1.280 135 Y CB -0.396 38.040 38.460 -0.040 0.000 1.379 135 Y HN 0.164 nan 8.280 nan 0.000 0.508 136 Y N 1.156 121.566 120.300 0.183 0.000 2.721 136 Y HA 0.642 5.193 4.550 0.001 0.000 0.328 136 Y C 0.252 176.121 175.900 -0.053 0.000 1.003 136 Y CA -1.457 56.692 58.100 0.081 0.000 1.275 136 Y CB 0.276 38.783 38.460 0.078 0.000 1.097 136 Y HN 0.028 nan 8.280 nan 0.000 0.514 137 A N 2.175 124.841 122.820 -0.255 0.000 2.386 137 A HA 0.618 4.939 4.320 0.002 0.000 0.248 137 A C -0.440 176.876 177.584 -0.446 0.000 1.082 137 A CA -0.360 51.302 52.037 -0.624 0.000 0.789 137 A CB 0.484 18.558 19.000 -1.544 0.000 1.025 137 A HN 0.453 nan 8.150 nan 0.000 0.490 138 V N 1.711 121.483 119.914 -0.236 0.000 2.487 138 V HA 0.200 4.321 4.120 0.002 0.000 0.298 138 V C 1.147 177.367 176.094 0.210 0.000 1.028 138 V CA -0.101 62.235 62.300 0.060 0.000 0.860 138 V CB 1.397 33.262 31.823 0.070 0.000 0.991 138 V HN 1.179 nan 8.190 nan 0.000 0.427 139 E N 3.576 124.075 120.200 0.498 0.000 2.070 139 E HA -0.270 4.081 4.350 0.002 0.000 0.197 139 E C 1.868 178.704 176.600 0.394 0.000 1.004 139 E CA 2.418 59.191 56.400 0.621 0.000 0.805 139 E CB -0.008 30.010 29.700 0.530 0.000 0.744 139 E HN 0.807 nan 8.360 nan 0.000 0.451 140 E N -0.513 119.853 120.200 0.277 0.000 2.118 140 E HA -0.234 4.117 4.350 0.002 0.000 0.195 140 E C 1.229 177.955 176.600 0.210 0.000 0.992 140 E CA 1.591 58.124 56.400 0.221 0.000 0.804 140 E CB -0.058 29.731 29.700 0.149 0.000 0.741 140 E HN 0.338 nan 8.360 nan 0.000 0.458 141 D N -0.271 120.216 120.400 0.144 0.000 2.137 141 D HA -0.094 4.547 4.640 0.002 0.000 0.202 141 D C 2.029 178.412 176.300 0.138 0.000 0.970 141 D CA 0.828 54.904 54.000 0.127 0.000 0.837 141 D CB -0.531 40.284 40.800 0.024 0.000 0.981 141 D HN 0.288 nan 8.370 nan 0.000 0.475 142 C N 1.487 120.760 119.300 -0.044 0.000 2.432 142 C HA -0.121 4.340 4.460 0.002 0.000 0.277 142 C C 2.627 177.560 174.990 -0.095 0.000 1.249 142 C CA 0.965 59.772 59.018 -0.352 0.000 1.725 142 C CB -0.893 26.160 27.740 -1.145 0.000 2.028 142 C HN 0.443 nan 8.230 nan 0.000 0.477 143 R N -0.020 120.574 120.500 0.157 0.000 2.090 143 R HA -0.148 4.193 4.340 0.002 0.000 0.228 143 R C 2.282 178.787 176.300 0.342 0.000 1.110 143 R CA 1.792 58.134 56.100 0.404 0.000 0.973 143 R CB -1.077 29.519 30.300 0.494 0.000 0.869 143 R HN 0.582 nan 8.270 nan 0.000 0.440 144 Y N 1.205 121.633 120.300 0.213 0.000 2.128 144 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 144 Y C 2.007 178.024 175.900 0.196 0.000 1.154 144 Y CA 1.705 59.907 58.100 0.171 0.000 1.149 144 Y CB -0.418 38.115 38.460 0.123 0.000 0.976 144 Y HN 0.057 nan 8.280 nan 0.000 0.505 145 F N 0.335 120.372 119.950 0.144 0.000 2.095 145 F HA -0.289 4.239 4.527 0.002 0.000 0.298 145 F C 2.611 178.439 175.800 0.047 0.000 1.104 145 F CA 2.327 60.366 58.000 0.066 0.000 1.232 145 F CB -0.648 38.402 39.000 0.083 0.000 0.987 145 F HN 0.189 nan 8.300 nan 0.000 0.475 146 H N -1.186 118.043 119.070 0.265 0.000 2.428 146 H HA -0.123 4.434 4.556 0.002 0.000 0.296 146 H C 2.100 177.461 175.328 0.055 0.000 1.062 146 H CA 1.458 57.672 56.048 0.277 0.000 1.350 146 H CB -0.142 29.881 29.762 0.434 0.000 1.403 146 H HN 0.303 nan 8.280 nan 0.000 0.533 147 Q N 0.927 120.764 119.800 0.061 0.000 2.079 147 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 147 Q C 2.481 178.376 176.000 -0.175 0.000 0.974 147 Q CA 1.159 56.908 55.803 -0.091 0.000 0.840 147 Q CB -0.375 28.307 28.738 -0.093 0.000 0.898 147 Q HN 0.167 nan 8.270 nan 0.000 0.430 148 V N 0.711 120.447 119.914 -0.297 0.000 2.255 148 V HA -0.331 3.790 4.120 0.002 0.000 0.247 148 V C 2.279 178.347 176.094 -0.042 0.000 1.051 148 V CA 2.002 64.154 62.300 -0.245 0.000 1.018 148 V CB -1.402 30.190 31.823 -0.385 0.000 0.641 148 V HN 0.512 nan 8.190 nan 0.000 0.445 149 A N -0.996 121.846 122.820 0.037 0.000 1.908 149 A HA -0.336 3.985 4.320 0.002 0.000 0.218 149 A C 2.270 179.964 177.584 0.183 0.000 1.181 149 A CA 2.308 54.460 52.037 0.191 0.000 0.627 149 A CB -0.606 18.524 19.000 0.218 0.000 0.818 149 A HN 0.623 nan 8.150 nan 0.000 0.445 150 Q N -0.619 119.133 119.800 -0.080 0.000 2.084 150 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 150 Q C 1.358 177.321 176.000 -0.062 0.000 0.978 150 Q CA 1.804 57.410 55.803 -0.328 0.000 0.844 150 Q CB -0.165 28.149 28.738 -0.706 0.000 0.898 150 Q HN 0.625 nan 8.270 nan 0.000 0.426 151 D N 0.684 121.055 120.400 -0.048 0.000 2.097 151 D HA -0.182 4.459 4.640 0.002 0.000 0.195 151 D C 2.006 178.345 176.300 0.065 0.000 0.989 151 D CA 1.476 55.471 54.000 -0.008 0.000 0.827 151 D CB -0.392 40.389 40.800 -0.032 0.000 0.966 151 D HN 0.388 nan 8.370 nan 0.000 0.456 152 L N -0.651 120.640 121.223 0.113 0.000 2.131 152 L HA -0.063 4.278 4.340 0.002 0.000 0.210 152 L C 2.092 179.189 176.870 0.378 0.000 1.092 152 L CA 1.244 56.204 54.840 0.200 0.000 0.759 152 L CB -1.191 40.972 42.059 0.175 0.000 0.903 152 L HN -0.044 nan 8.230 nan 0.000 0.435 153 C N -0.110 119.413 119.300 0.371 0.000 2.448 153 C HA -0.005 4.456 4.460 0.002 0.000 0.280 153 C C 2.672 177.854 174.990 0.319 0.000 1.398 153 C CA 0.411 59.718 59.018 0.481 0.000 1.774 153 C CB -0.971 27.012 27.740 0.407 0.000 1.888 153 C HN 0.579 nan 8.230 nan 0.000 0.519 154 K N 1.210 121.704 120.400 0.156 0.000 2.074 154 K HA -0.176 4.145 4.320 0.002 0.000 0.209 154 K C -0.567 175.984 176.600 -0.082 0.000 1.048 154 K CA 1.731 58.035 56.287 0.028 0.000 0.926 154 K CB -1.173 31.321 32.500 -0.011 0.000 0.713 154 K HN 0.405 nan 8.250 nan 0.000 0.444 155 P HA -0.092 nan 4.420 nan 0.000 0.230 155 P C 0.503 177.399 177.300 -0.673 0.000 1.158 155 P CA 1.047 63.839 63.100 -0.513 0.000 0.769 155 P CB 0.086 31.314 31.700 -0.785 0.000 0.807 156 F N -1.186 118.620 119.950 -0.241 0.000 2.731 156 F HA 0.472 5.000 4.527 0.002 0.000 0.298 156 F C 1.355 176.860 175.800 -0.493 0.000 1.106 156 F CA 0.466 58.159 58.000 -0.511 0.000 1.329 156 F CB 0.304 38.912 39.000 -0.654 0.000 1.100 156 F HN -0.136 nan 8.300 nan 0.000 0.592 157 G N -0.658 108.072 108.800 -0.117 0.000 2.352 157 G HA2 0.376 4.337 3.960 0.002 0.000 0.305 157 G HA3 0.376 4.337 3.960 0.002 0.000 0.305 157 G C 0.029 174.917 174.900 -0.020 0.000 1.537 157 G CA -0.435 44.621 45.100 -0.072 0.000 0.959 157 G HN 0.081 nan 8.290 nan 0.000 0.668 158 A N -0.129 122.684 122.820 -0.013 0.000 2.067 158 A HA 0.207 4.528 4.320 0.002 0.000 0.217 158 A C 1.779 179.376 177.584 0.022 0.000 1.156 158 A CA 2.196 54.237 52.037 0.006 0.000 0.683 158 A CB -0.179 18.821 19.000 0.000 0.000 0.808 158 A HN 0.922 nan 8.150 nan 0.000 0.455 159 D N -0.727 119.673 120.400 -0.000 0.000 2.339 159 D HA 0.036 4.677 4.640 0.002 0.000 0.217 159 D C 1.386 177.628 176.300 -0.097 0.000 1.050 159 D CA 0.615 54.600 54.000 -0.025 0.000 0.856 159 D CB -0.461 40.318 40.800 -0.036 0.000 0.922 159 D HN 0.195 nan 8.370 nan 0.000 0.518 160 V N 0.349 120.201 119.914 -0.103 0.000 2.379 160 V HA -0.212 3.909 4.120 0.002 0.000 0.245 160 V C 2.258 178.225 176.094 -0.211 0.000 1.044 160 V CA 1.249 63.363 62.300 -0.311 0.000 1.036 160 V CB -0.902 30.804 31.823 -0.195 0.000 0.664 160 V HN 0.148 nan 8.190 nan 0.000 0.453 161 Y N 1.779 122.060 120.300 -0.032 0.000 2.114 161 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 161 Y C 2.671 178.635 175.900 0.105 0.000 1.143 161 Y CA 2.419 60.574 58.100 0.093 0.000 1.135 161 Y CB -0.793 37.740 38.460 0.123 0.000 0.980 161 Y HN 0.230 nan 8.280 nan 0.000 0.499 162 T N 0.929 115.492 114.554 0.015 0.000 2.652 162 T HA -0.220 4.131 4.350 0.002 0.000 0.267 162 T C 1.910 176.571 174.700 -0.065 0.000 1.039 162 T CA 2.026 64.098 62.100 -0.047 0.000 1.153 162 T CB -0.318 68.581 68.868 0.053 0.000 0.863 162 T HN 0.321 nan 8.240 nan 0.000 0.428 163 R N 0.015 120.466 120.500 -0.082 0.000 2.083 163 R HA -0.062 4.279 4.340 0.002 0.000 0.237 163 R C 2.193 178.675 176.300 0.303 0.000 1.137 163 R CA 1.566 57.661 56.100 -0.010 0.000 0.951 163 R CB -0.359 29.820 30.300 -0.202 0.000 0.851 163 R HN 0.342 nan 8.270 nan 0.000 0.434 164 F N 0.871 120.933 119.950 0.187 0.000 2.569 164 F HA 0.062 4.590 4.527 0.001 0.000 0.295 164 F C 2.194 178.122 175.800 0.214 0.000 1.115 164 F CA 0.276 58.462 58.000 0.310 0.000 1.450 164 F CB -0.545 38.623 39.000 0.279 0.000 1.107 164 F HN -0.101 nan 8.300 nan 0.000 0.563 165 K N 1.093 121.569 120.400 0.127 0.000 2.057 165 K HA -0.097 4.224 4.320 0.002 0.000 0.207 165 K C 2.044 178.752 176.600 0.181 0.000 1.049 165 K CA 1.213 57.502 56.287 0.003 0.000 0.931 165 K CB -0.458 31.726 32.500 -0.526 0.000 0.714 165 K HN 0.143 nan 8.250 nan 0.000 0.440 166 V N 0.465 120.476 119.914 0.162 0.000 2.307 166 V HA -0.222 3.899 4.120 0.002 0.000 0.245 166 V C 2.230 178.495 176.094 0.284 0.000 1.045 166 V CA 1.743 64.145 62.300 0.169 0.000 1.024 166 V CB -0.646 31.232 31.823 0.092 0.000 0.651 166 V HN 0.459 nan 8.190 nan 0.000 0.449 167 W N 0.037 121.451 121.300 0.189 0.000 2.321 167 W HA -0.262 4.399 4.660 0.001 0.000 0.306 167 W C 2.786 179.412 176.519 0.179 0.000 1.217 167 W CA 1.584 59.059 57.345 0.217 0.000 1.257 167 W CB -1.137 28.543 29.460 0.366 0.000 1.145 167 W HN 0.367 nan 8.180 nan 0.000 0.509 168 C N 1.001 120.613 119.300 0.520 0.000 2.413 168 C HA -0.224 4.237 4.460 0.002 0.000 0.276 168 C C 2.411 177.627 174.990 0.377 0.000 1.248 168 C CA 1.979 61.267 59.018 0.449 0.000 1.742 168 C CB -1.346 26.686 27.740 0.485 0.000 2.017 168 C HN 0.231 nan 8.230 nan 0.000 0.481 169 D N 0.237 120.818 120.400 0.301 0.000 2.117 169 D HA -0.105 4.536 4.640 0.002 0.000 0.197 169 D C 2.164 178.534 176.300 0.116 0.000 0.987 169 D CA 1.358 55.483 54.000 0.208 0.000 0.829 169 D CB -0.523 40.360 40.800 0.139 0.000 0.961 169 D HN 0.671 nan 8.370 nan 0.000 0.460 170 E N -0.655 119.610 120.200 0.108 0.000 2.072 170 E HA -0.177 4.174 4.350 0.002 0.000 0.191 170 E C 1.905 178.565 176.600 0.100 0.000 0.985 170 E CA 0.623 57.049 56.400 0.043 0.000 0.801 170 E CB -0.112 29.626 29.700 0.064 0.000 0.750 170 E HN 0.327 nan 8.360 nan 0.000 0.452 171 Y N 0.224 120.478 120.300 -0.076 0.000 2.153 171 Y HA -0.094 4.457 4.550 0.002 0.000 0.289 171 Y C 0.705 176.449 175.900 -0.261 0.000 1.127 171 Y CA 0.987 58.876 58.100 -0.353 0.000 1.131 171 Y CB 0.047 37.810 38.460 -1.161 0.000 0.995 171 Y HN -0.127 nan 8.280 nan 0.000 0.505 172 F N 1.381 121.279 119.950 -0.087 0.000 2.666 172 F HA 0.173 4.701 4.527 0.002 0.000 0.362 172 F C -0.728 175.012 175.800 -0.100 0.000 1.190 172 F CA -0.127 57.663 58.000 -0.350 0.000 1.328 172 F CB -0.855 37.949 39.000 -0.326 0.000 1.682 172 F HN -0.104 nan 8.300 nan 0.000 0.623 173 F N 1.190 121.141 119.950 0.002 0.000 2.561 173 F HA 0.575 5.103 4.527 0.001 0.000 0.313 173 F C -0.710 175.127 175.800 0.063 0.000 1.126 173 F CA -1.895 56.119 58.000 0.023 0.000 0.918 173 F CB 1.236 40.240 39.000 0.007 0.000 1.199 173 F HN -0.050 nan 8.300 nan 0.000 0.444 174 I N 9.013 129.230 120.570 -0.589 0.000 2.313 174 I HA 0.233 4.404 4.170 0.002 0.000 0.286 174 I C -1.735 173.803 176.117 -0.965 0.000 1.091 174 I CA -1.680 59.230 61.300 -0.649 0.000 1.216 174 I CB 0.904 38.544 38.000 -0.599 0.000 1.434 174 I HN 0.470 nan 8.210 nan 0.000 0.487 175 P HA -0.217 nan 4.420 nan 0.000 0.217 175 P C 1.237 178.396 177.300 -0.235 0.000 1.148 175 P CA 1.590 64.467 63.100 -0.372 0.000 0.828 175 P CB -0.108 31.595 31.700 0.005 0.000 0.783 176 Y N -1.322 118.895 120.300 -0.138 0.000 2.516 176 Y HA 0.146 4.697 4.550 0.001 0.000 0.291 176 Y C 1.699 177.559 175.900 -0.066 0.000 1.131 176 Y CA 0.338 58.394 58.100 -0.073 0.000 1.281 176 Y CB -1.045 37.387 38.460 -0.048 0.000 1.013 176 Y HN -0.176 nan 8.280 nan 0.000 0.554 177 R N 0.597 120.890 120.500 -0.344 0.000 2.397 177 R HA 0.056 4.397 4.340 0.002 0.000 0.241 177 R C 0.064 176.255 176.300 -0.182 0.000 0.914 177 R CA 0.245 56.239 56.100 -0.177 0.000 1.071 177 R CB -0.159 30.024 30.300 -0.194 0.000 1.116 177 R HN 0.236 nan 8.270 nan 0.000 0.524 178 N N 2.648 121.184 118.700 -0.273 0.000 2.688 178 N HA -0.240 4.500 4.740 0.002 0.000 0.258 178 N C -1.280 174.151 175.510 -0.132 0.000 1.016 178 N CA 0.992 53.937 53.050 -0.176 0.000 0.747 178 N CB -0.643 37.872 38.487 0.047 0.000 0.895 178 N HN 0.533 nan 8.380 nan 0.000 0.543 179 E N -0.599 119.341 120.200 -0.434 0.000 2.311 179 E HA 0.609 4.960 4.350 0.002 0.000 0.281 179 E C -0.752 175.802 176.600 -0.075 0.000 0.905 179 E CA -0.453 55.877 56.400 -0.116 0.000 0.778 179 E CB 1.049 30.689 29.700 -0.101 0.000 1.240 179 E HN 0.415 nan 8.360 nan 0.000 0.410 180 A N 3.446 126.393 122.820 0.212 0.000 2.425 180 A HA 0.188 4.509 4.320 0.002 0.000 0.242 180 A C 0.934 178.561 177.584 0.072 0.000 1.077 180 A CA 0.054 52.236 52.037 0.242 0.000 0.781 180 A CB 0.702 19.853 19.000 0.252 0.000 1.020 180 A HN 0.882 nan 8.150 nan 0.000 0.494 181 R N 0.615 121.118 120.500 0.006 0.000 2.119 181 R HA 0.164 4.505 4.340 0.002 0.000 0.222 181 R C 0.902 177.165 176.300 -0.061 0.000 1.088 181 R CA 1.274 57.315 56.100 -0.098 0.000 0.984 181 R CB 0.036 30.133 30.300 -0.338 0.000 0.884 181 R HN 0.916 nan 8.270 nan 0.000 0.447 182 G N -0.435 108.346 108.800 -0.033 0.000 2.753 182 G HA2 0.251 4.211 3.960 0.002 0.000 0.303 182 G HA3 0.251 4.211 3.960 0.002 0.000 0.303 182 G C -0.311 174.623 174.900 0.057 0.000 1.242 182 G CA -0.218 44.856 45.100 -0.044 0.000 0.810 182 G HN 0.140 nan 8.290 nan 0.000 0.515 183 I N -1.099 119.494 120.570 0.038 0.000 3.812 183 I HA 0.576 4.747 4.170 0.002 0.000 0.320 183 I C 1.157 177.490 176.117 0.361 0.000 1.276 183 I CA 0.268 61.677 61.300 0.181 0.000 1.164 183 I CB -0.012 37.982 38.000 -0.010 0.000 1.009 183 I HN 1.558 nan 8.210 nan 0.000 0.431 184 G N 0.259 109.211 108.800 0.254 0.000 2.481 184 G HA2 0.318 4.279 3.960 0.002 0.000 0.230 184 G HA3 0.318 4.279 3.960 0.002 0.000 0.230 184 G C 0.270 175.351 174.900 0.302 0.000 1.210 184 G CA -0.194 45.116 45.100 0.350 0.000 0.936 184 G HN 1.526 nan 8.290 nan 0.000 0.583 185 G N -1.925 107.032 108.800 0.263 0.000 2.113 185 G HA2 0.428 4.389 3.960 0.002 0.000 0.082 185 G HA3 0.428 4.389 3.960 0.002 0.000 0.082 185 G C -0.835 174.134 174.900 0.115 0.000 1.155 185 G CA 0.088 45.272 45.100 0.141 0.000 1.241 185 G HN 1.579 nan 8.290 nan 0.000 0.453 186 L N 0.131 121.343 121.223 -0.018 0.000 2.370 186 L HA 0.870 5.211 4.340 0.002 0.000 0.266 186 L C -1.158 175.855 176.870 0.239 0.000 1.002 186 L CA -0.817 54.064 54.840 0.069 0.000 0.818 186 L CB 2.284 44.248 42.059 -0.158 0.000 1.325 186 L HN 0.611 nan 8.230 nan 0.000 0.418 187 F N 3.672 123.694 119.950 0.121 0.000 2.615 187 F HA 0.670 5.199 4.527 0.002 0.000 0.312 187 F C -1.446 174.109 175.800 -0.408 0.000 1.119 187 F CA -0.735 57.178 58.000 -0.145 0.000 0.979 187 F CB 1.660 40.582 39.000 -0.131 0.000 1.266 187 F HN 0.325 nan 8.300 nan 0.000 0.444 188 F N 2.770 121.857 119.950 -1.438 0.000 2.654 188 F HA 0.781 5.309 4.527 0.002 0.000 0.308 188 F C -1.975 172.885 175.800 -1.568 0.000 1.108 188 F CA -0.730 56.257 58.000 -1.689 0.000 0.957 188 F CB 1.709 39.662 39.000 -1.746 0.000 1.309 188 F HN 0.405 nan 8.300 nan 0.000 0.446 189 D N -0.060 119.598 120.400 -1.237 0.000 2.596 189 D HA 0.284 4.925 4.640 0.002 0.000 0.262 189 D C -0.979 175.245 176.300 -0.126 0.000 1.210 189 D CA 0.001 53.636 54.000 -0.608 0.000 0.873 189 D CB 1.886 42.338 40.800 -0.580 0.000 1.408 189 D HN 0.718 nan 8.370 nan 0.000 0.441 190 D N 0.203 120.526 120.400 -0.129 0.000 2.837 190 D HA -0.215 4.426 4.640 0.002 0.000 0.230 190 D C 0.027 176.328 176.300 0.003 0.000 1.152 190 D CA 0.300 54.118 54.000 -0.303 0.000 0.736 190 D CB -1.336 39.252 40.800 -0.353 0.000 1.084 190 D HN 0.187 nan 8.370 nan 0.000 0.429 191 L N 1.716 123.065 121.223 0.210 0.000 2.407 191 L HA 0.270 4.611 4.340 0.002 0.000 0.282 191 L C 0.709 177.726 176.870 0.245 0.000 1.110 191 L CA 0.204 55.151 54.840 0.178 0.000 0.863 191 L CB 0.220 42.445 42.059 0.276 0.000 1.207 191 L HN 0.144 nan 8.230 nan 0.000 0.454 192 N N 1.553 120.247 118.700 -0.011 0.000 2.361 192 N HA -0.028 4.713 4.740 0.002 0.000 0.253 192 N C 0.414 175.827 175.510 -0.162 0.000 1.413 192 N CA 0.222 53.182 53.050 -0.150 0.000 0.821 192 N CB -0.369 37.734 38.487 -0.640 0.000 1.380 192 N HN 0.681 nan 8.380 nan 0.000 0.493 193 E N -0.861 119.193 120.200 -0.244 0.000 2.285 193 E HA -0.009 4.342 4.350 0.002 0.000 0.194 193 E C -0.399 176.171 176.600 -0.049 0.000 0.997 193 E CA 0.206 56.464 56.400 -0.236 0.000 0.845 193 E CB -0.032 29.435 29.700 -0.389 0.000 0.782 193 E HN 0.215 nan 8.360 nan 0.000 0.491 194 W N 1.956 123.355 121.300 0.165 0.000 2.497 194 W HA 0.426 5.087 4.660 0.001 0.000 0.359 194 W C -2.334 174.376 176.519 0.319 0.000 1.131 194 W CA -3.300 54.156 57.345 0.186 0.000 1.280 194 W CB -0.767 28.777 29.460 0.139 0.000 1.319 194 W HN -0.189 nan 8.180 nan 0.000 0.626 195 P HA -0.095 nan 4.420 nan 0.000 0.269 195 P C 0.909 178.542 177.300 0.555 0.000 1.217 195 P CA 0.017 63.419 63.100 0.503 0.000 0.783 195 P CB 0.517 32.417 31.700 0.334 0.000 0.898 196 F N 1.902 122.074 119.950 0.369 0.000 2.120 196 F HA -0.264 4.264 4.527 0.002 0.000 0.300 196 F C 2.077 177.960 175.800 0.138 0.000 1.095 196 F CA 1.990 60.001 58.000 0.019 0.000 1.249 196 F CB -0.206 38.548 39.000 -0.410 0.000 0.995 196 F HN 0.297 nan 8.300 nan 0.000 0.480 197 E N 0.569 120.891 120.200 0.205 0.000 2.072 197 E HA -0.194 4.157 4.350 0.002 0.000 0.191 197 E C 2.220 178.851 176.600 0.050 0.000 0.985 197 E CA 1.385 57.862 56.400 0.129 0.000 0.801 197 E CB -0.309 29.508 29.700 0.194 0.000 0.750 197 E HN 0.449 nan 8.360 nan 0.000 0.452 198 K N -0.550 119.929 120.400 0.131 0.000 2.057 198 K HA -0.129 4.192 4.320 0.002 0.000 0.207 198 K C 2.084 178.796 176.600 0.187 0.000 1.049 198 K CA 1.453 57.836 56.287 0.159 0.000 0.931 198 K CB -0.287 32.296 32.500 0.139 0.000 0.714 198 K HN 0.224 nan 8.250 nan 0.000 0.440 199 C N 0.457 119.889 119.300 0.220 0.000 2.413 199 C HA -0.136 4.325 4.460 0.002 0.000 0.276 199 C C 2.422 177.125 174.990 -0.479 0.000 1.236 199 C CA 0.524 59.579 59.018 0.061 0.000 1.735 199 C CB -1.104 26.748 27.740 0.186 0.000 2.031 199 C HN 0.570 nan 8.230 nan 0.000 0.474 200 F N 2.160 121.595 119.950 -0.858 0.000 2.134 200 F HA -0.074 4.454 4.527 0.002 0.000 0.299 200 F C 2.354 177.828 175.800 -0.544 0.000 1.097 200 F CA 1.610 59.066 58.000 -0.907 0.000 1.264 200 F CB -0.770 37.782 39.000 -0.747 0.000 1.001 200 F HN 0.237 nan 8.300 nan 0.000 0.479 201 E N -0.341 119.643 120.200 -0.361 0.000 2.110 201 E HA -0.251 4.100 4.350 0.002 0.000 0.193 201 E C 2.220 178.706 176.600 -0.190 0.000 0.988 201 E CA 1.175 57.411 56.400 -0.273 0.000 0.804 201 E CB -0.970 28.740 29.700 0.017 0.000 0.745 201 E HN 0.472 nan 8.360 nan 0.000 0.458 202 F N 1.663 121.320 119.950 -0.488 0.000 2.146 202 F HA -0.190 4.338 4.527 0.002 0.000 0.298 202 F C 2.311 177.831 175.800 -0.466 0.000 1.096 202 F CA 1.448 58.913 58.000 -0.892 0.000 1.275 202 F CB -0.376 38.089 39.000 -0.891 0.000 1.008 202 F HN -0.083 nan 8.300 nan 0.000 0.480 203 V N -1.284 118.349 119.914 -0.469 0.000 2.667 203 V HA -0.210 3.911 4.120 0.002 0.000 0.252 203 V C 2.014 177.982 176.094 -0.209 0.000 1.065 203 V CA 1.752 63.888 62.300 -0.274 0.000 1.083 203 V CB -1.101 30.724 31.823 0.004 0.000 0.692 203 V HN 0.466 nan 8.190 nan 0.000 0.468 204 Q N 1.023 120.546 119.800 -0.462 0.000 2.050 204 Q HA -0.088 4.252 4.340 0.002 0.000 0.202 204 Q C 2.563 178.469 176.000 -0.155 0.000 0.980 204 Q CA 1.978 57.482 55.803 -0.497 0.000 0.840 204 Q CB -0.499 27.765 28.738 -0.789 0.000 0.898 204 Q HN 0.753 nan 8.270 nan 0.000 0.424 205 A N 0.444 123.160 122.820 -0.174 0.000 1.908 205 A HA -0.161 4.160 4.320 0.002 0.000 0.218 205 A C 2.343 179.895 177.584 -0.054 0.000 1.181 205 A CA 1.463 53.464 52.037 -0.060 0.000 0.627 205 A CB -0.772 18.255 19.000 0.046 0.000 0.818 205 A HN 0.222 nan 8.150 nan 0.000 0.445 206 V N -0.198 119.595 119.914 -0.203 0.000 2.343 206 V HA -0.188 3.933 4.120 0.002 0.000 0.247 206 V C 2.799 179.033 176.094 0.233 0.000 1.051 206 V CA 2.015 64.296 62.300 -0.030 0.000 1.036 206 V CB -1.372 30.322 31.823 -0.216 0.000 0.654 206 V HN 0.625 nan 8.190 nan 0.000 0.451 207 G N -0.583 108.332 108.800 0.192 0.000 2.418 207 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 207 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 207 G C 1.636 176.650 174.900 0.190 0.000 1.158 207 G CA 1.018 46.255 45.100 0.229 0.000 0.771 207 G HN 0.492 nan 8.290 nan 0.000 0.545 208 K N 0.416 120.908 120.400 0.153 0.000 2.057 208 K HA -0.036 4.285 4.320 0.002 0.000 0.207 208 K C 2.597 179.228 176.600 0.051 0.000 1.049 208 K CA 1.440 57.783 56.287 0.093 0.000 0.931 208 K CB -0.614 31.926 32.500 0.067 0.000 0.714 208 K HN 0.227 nan 8.250 nan 0.000 0.440 209 G N 0.205 109.058 108.800 0.087 0.000 2.440 209 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 209 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 209 G C 1.372 176.053 174.900 -0.365 0.000 1.154 209 G CA 1.017 46.131 45.100 0.024 0.000 0.767 209 G HN 0.495 nan 8.290 nan 0.000 0.552 210 Y N 1.440 121.430 120.300 -0.517 0.000 2.128 210 Y HA -0.121 4.429 4.550 0.002 0.000 0.284 210 Y C 2.526 178.239 175.900 -0.312 0.000 1.154 210 Y CA 1.532 59.168 58.100 -0.773 0.000 1.149 210 Y CB -0.207 38.040 38.460 -0.354 0.000 0.976 210 Y HN 0.212 nan 8.280 nan 0.000 0.505 211 I N 0.099 120.529 120.570 -0.233 0.000 2.202 211 I HA -0.290 3.881 4.170 0.002 0.000 0.242 211 I C 1.886 177.905 176.117 -0.163 0.000 1.091 211 I CA 1.630 62.817 61.300 -0.188 0.000 1.368 211 I CB -0.565 37.426 38.000 -0.014 0.000 1.058 211 I HN 0.159 nan 8.210 nan 0.000 0.410 212 D N 1.145 121.474 120.400 -0.118 0.000 2.182 212 D HA -0.144 4.497 4.640 0.002 0.000 0.201 212 D C 2.120 178.408 176.300 -0.020 0.000 0.986 212 D CA 1.558 55.527 54.000 -0.052 0.000 0.847 212 D CB -0.056 40.720 40.800 -0.041 0.000 0.942 212 D HN 0.404 nan 8.370 nan 0.000 0.467 213 A N -0.539 122.167 122.820 -0.190 0.000 1.887 213 A HA -0.079 4.242 4.320 0.002 0.000 0.212 213 A C 2.084 179.753 177.584 0.143 0.000 1.198 213 A CA 0.606 52.573 52.037 -0.117 0.000 0.628 213 A CB -0.662 17.898 19.000 -0.734 0.000 0.847 213 A HN 0.259 nan 8.150 nan 0.000 0.449 214 Y N 0.285 120.444 120.300 -0.234 0.000 2.269 214 Y HA 0.030 4.581 4.550 0.001 0.000 0.294 214 Y C 1.982 177.789 175.900 -0.155 0.000 1.120 214 Y CA 0.696 58.685 58.100 -0.185 0.000 1.159 214 Y CB 0.025 38.147 38.460 -0.563 0.000 1.024 214 Y HN 0.171 nan 8.280 nan 0.000 0.532 215 I N 1.289 121.718 120.570 -0.235 0.000 2.127 215 I HA -0.201 3.970 4.170 0.002 0.000 0.241 215 I C -0.449 175.528 176.117 -0.232 0.000 1.075 215 I CA 1.485 62.642 61.300 -0.239 0.000 1.334 215 I CB -2.520 35.415 38.000 -0.107 0.000 1.040 215 I HN 0.167 nan 8.210 nan 0.000 0.405 216 P HA -0.140 nan 4.420 nan 0.000 0.217 216 P C 2.107 179.264 177.300 -0.239 0.000 1.148 216 P CA 1.485 64.469 63.100 -0.193 0.000 0.828 216 P CB -0.026 31.534 31.700 -0.232 0.000 0.783 217 I N -1.547 118.873 120.570 -0.250 0.000 2.315 217 I HA -0.175 3.996 4.170 0.002 0.000 0.248 217 I C 2.130 178.085 176.117 -0.270 0.000 1.117 217 I CA 1.085 62.245 61.300 -0.232 0.000 1.404 217 I CB -0.597 37.309 38.000 -0.158 0.000 1.071 217 I HN -0.169 nan 8.210 nan 0.000 0.419 218 V N 0.963 120.632 119.914 -0.408 0.000 2.295 218 V HA -0.301 3.820 4.120 0.002 0.000 0.246 218 V C 2.299 178.287 176.094 -0.177 0.000 1.049 218 V CA 2.098 64.202 62.300 -0.327 0.000 1.024 218 V CB -0.925 30.665 31.823 -0.388 0.000 0.648 218 V HN 0.541 nan 8.190 nan 0.000 0.447 219 N N 0.380 118.980 118.700 -0.166 0.000 2.069 219 N HA -0.206 4.535 4.740 0.002 0.000 0.191 219 N C 2.095 177.549 175.510 -0.094 0.000 1.031 219 N CA 1.643 54.627 53.050 -0.111 0.000 0.852 219 N CB -0.005 38.418 38.487 -0.106 0.000 1.018 219 N HN 0.455 nan 8.380 nan 0.000 0.423 220 R N -0.106 120.327 120.500 -0.113 0.000 2.115 220 R HA 0.046 4.386 4.340 0.002 0.000 0.230 220 R C 1.812 178.074 176.300 -0.063 0.000 1.111 220 R CA 1.047 57.093 56.100 -0.090 0.000 0.976 220 R CB 0.097 30.332 30.300 -0.107 0.000 0.870 220 R HN 0.204 nan 8.270 nan 0.000 0.445 221 R N 0.560 121.024 120.500 -0.059 0.000 2.307 221 R HA 0.049 4.390 4.340 0.002 0.000 0.200 221 R C 1.777 178.080 176.300 0.005 0.000 0.893 221 R CA 0.411 56.499 56.100 -0.020 0.000 1.042 221 R CB 0.071 30.373 30.300 0.004 0.000 1.059 221 R HN 0.295 nan 8.270 nan 0.000 0.530 222 K N 0.891 121.283 120.400 -0.013 0.000 2.218 222 K HA -0.080 4.241 4.320 0.002 0.000 0.205 222 K C 0.704 177.331 176.600 0.044 0.000 1.046 222 K CA 1.450 57.744 56.287 0.013 0.000 0.933 222 K CB -0.087 32.407 32.500 -0.010 0.000 0.728 222 K HN -0.009 nan 8.250 nan 0.000 0.454 223 N N 1.116 119.829 118.700 0.021 0.000 2.235 223 N HA 0.023 4.764 4.740 0.002 0.000 0.209 223 N C -0.620 174.895 175.510 0.008 0.000 1.122 223 N CA 0.170 53.234 53.050 0.024 0.000 0.845 223 N CB 0.754 39.240 38.487 -0.001 0.000 1.004 223 N HN 0.137 nan 8.380 nan 0.000 0.499 224 T N 3.386 117.939 114.554 -0.003 0.000 2.829 224 T HA 0.109 4.460 4.350 0.002 0.000 0.293 224 T C -2.291 172.398 174.700 -0.019 0.000 0.970 224 T CA -0.670 61.372 62.100 -0.097 0.000 1.168 224 T CB 0.721 69.430 68.868 -0.266 0.000 0.911 224 T HN 0.071 nan 8.240 nan 0.000 0.535 225 P HA 0.205 nan 4.420 nan 0.000 0.267 225 P C -0.947 176.395 177.300 0.069 0.000 1.200 225 P CA -0.154 62.922 63.100 -0.039 0.000 0.772 225 P CB 0.182 31.830 31.700 -0.086 0.000 0.855 226 Y N -1.614 118.699 120.300 0.020 0.000 2.597 226 Y HA 0.760 5.311 4.550 0.001 0.000 0.340 226 Y C -0.518 175.396 175.900 0.023 0.000 1.097 226 Y CA -1.136 57.010 58.100 0.076 0.000 1.037 226 Y CB 0.779 39.321 38.460 0.136 0.000 1.305 226 Y HN 0.443 nan 8.280 nan 0.000 0.463 227 T N -2.198 112.468 114.554 0.187 0.000 2.949 227 T HA 0.263 4.614 4.350 0.002 0.000 0.287 227 T C 0.668 175.476 174.700 0.180 0.000 1.034 227 T CA -0.190 61.964 62.100 0.090 0.000 1.018 227 T CB 1.699 70.606 68.868 0.065 0.000 1.135 227 T HN 0.938 nan 8.240 nan 0.000 0.532 228 E N 0.371 120.637 120.200 0.110 0.000 2.153 228 E HA -0.265 4.086 4.350 0.002 0.000 0.194 228 E C 1.601 178.280 176.600 0.130 0.000 0.988 228 E CA 1.051 57.522 56.400 0.117 0.000 0.811 228 E CB -0.314 29.429 29.700 0.071 0.000 0.746 228 E HN 0.590 nan 8.360 nan 0.000 0.466 229 Q N 1.012 120.891 119.800 0.132 0.000 2.084 229 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 229 Q C 2.139 178.278 176.000 0.231 0.000 0.978 229 Q CA 2.021 57.923 55.803 0.166 0.000 0.844 229 Q CB -0.146 28.674 28.738 0.137 0.000 0.898 229 Q HN 0.469 nan 8.270 nan 0.000 0.426 230 Q N -0.707 119.216 119.800 0.204 0.000 2.123 230 Q HA -0.075 4.265 4.340 0.002 0.000 0.199 230 Q C 2.085 178.232 176.000 0.244 0.000 0.966 230 Q CA 1.235 57.194 55.803 0.259 0.000 0.845 230 Q CB 0.020 28.737 28.738 -0.034 0.000 0.907 230 Q HN 0.212 nan 8.270 nan 0.000 0.439 231 V N 1.360 121.351 119.914 0.127 0.000 2.343 231 V HA -0.280 3.841 4.120 0.002 0.000 0.247 231 V C 2.174 178.265 176.094 -0.004 0.000 1.051 231 V CA 1.995 64.297 62.300 0.003 0.000 1.036 231 V CB -0.497 31.343 31.823 0.030 0.000 0.654 231 V HN 0.407 nan 8.190 nan 0.000 0.451 232 E N -0.534 119.722 120.200 0.095 0.000 2.077 232 E HA -0.259 4.092 4.350 0.002 0.000 0.193 232 E C 2.112 178.832 176.600 0.199 0.000 0.989 232 E CA 1.650 58.112 56.400 0.102 0.000 0.800 232 E CB -0.166 29.658 29.700 0.206 0.000 0.746 232 E HN 0.588 nan 8.360 nan 0.000 0.452 233 F N 1.885 121.944 119.950 0.183 0.000 2.075 233 F HA -0.215 4.313 4.527 0.002 0.000 0.297 233 F C 2.491 178.315 175.800 0.039 0.000 1.113 233 F CA 2.074 60.211 58.000 0.228 0.000 1.218 233 F CB -0.620 38.551 39.000 0.285 0.000 0.984 233 F HN 0.021 nan 8.300 nan 0.000 0.472 234 Q N 0.405 120.102 119.800 -0.171 0.000 2.118 234 Q HA -0.309 4.032 4.340 0.002 0.000 0.211 234 Q C 2.029 177.692 176.000 -0.560 0.000 0.998 234 Q CA 2.587 58.053 55.803 -0.562 0.000 0.872 234 Q CB -0.378 28.012 28.738 -0.581 0.000 0.925 234 Q HN 0.661 nan 8.270 nan 0.000 0.414 235 E N -0.905 119.028 120.200 -0.445 0.000 2.152 235 E HA -0.129 4.222 4.350 0.002 0.000 0.192 235 E C 1.774 177.961 176.600 -0.688 0.000 0.983 235 E CA 0.761 56.843 56.400 -0.529 0.000 0.818 235 E CB -0.056 29.346 29.700 -0.496 0.000 0.758 235 E HN 0.363 nan 8.360 nan 0.000 0.467 236 F N 0.863 120.379 119.950 -0.724 0.000 2.163 236 F HA -0.054 4.474 4.527 0.002 0.000 0.297 236 F C 2.378 177.687 175.800 -0.819 0.000 1.094 236 F CA 0.736 58.112 58.000 -1.040 0.000 1.290 236 F CB 0.061 37.928 39.000 -1.888 0.000 1.017 236 F HN -0.162 nan 8.300 nan 0.000 0.483 237 R N 0.340 120.543 120.500 -0.495 0.000 2.152 237 R HA -0.081 4.260 4.340 0.002 0.000 0.232 237 R C 2.105 178.319 176.300 -0.143 0.000 1.117 237 R CA 0.916 56.855 56.100 -0.269 0.000 0.981 237 R CB -0.686 29.460 30.300 -0.257 0.000 0.870 237 R HN 0.292 nan 8.270 nan 0.000 0.451 238 R N -0.762 119.578 120.500 -0.266 0.000 2.193 238 R HA 0.015 4.356 4.340 0.002 0.000 0.213 238 R C 2.198 178.319 176.300 -0.299 0.000 1.055 238 R CA 0.847 56.811 56.100 -0.227 0.000 0.995 238 R CB -0.273 29.812 30.300 -0.359 0.000 0.893 238 R HN 0.277 nan 8.270 nan 0.000 0.459 239 G N 1.028 109.460 108.800 -0.613 0.000 2.418 239 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 239 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 239 G C 1.356 176.216 174.900 -0.067 0.000 1.158 239 G CA 0.318 44.877 45.100 -0.902 0.000 0.771 239 G HN 0.148 nan 8.290 nan 0.000 0.545 240 R N -0.692 119.804 120.500 -0.006 0.000 2.096 240 R HA -0.069 4.271 4.340 0.002 0.000 0.235 240 R C 2.180 178.593 176.300 0.188 0.000 1.127 240 R CA 0.989 57.175 56.100 0.144 0.000 0.968 240 R CB -0.935 29.425 30.300 0.100 0.000 0.861 240 R HN 0.526 nan 8.270 nan 0.000 0.440 241 Y N 1.290 121.620 120.300 0.050 0.000 2.145 241 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 241 Y C 2.433 178.442 175.900 0.180 0.000 1.145 241 Y CA 1.632 59.789 58.100 0.096 0.000 1.148 241 Y CB -0.291 38.207 38.460 0.063 0.000 0.981 241 Y HN 0.099 nan 8.280 nan 0.000 0.507 242 A N -0.080 122.927 122.820 0.312 0.000 1.902 242 A HA -0.196 4.125 4.320 0.002 0.000 0.217 242 A C 2.063 179.818 177.584 0.285 0.000 1.181 242 A CA 1.827 54.047 52.037 0.305 0.000 0.623 242 A CB -0.685 18.535 19.000 0.367 0.000 0.818 242 A HN 0.587 nan 8.150 nan 0.000 0.443 243 E N -1.368 119.045 120.200 0.354 0.000 2.085 243 E HA -0.209 4.142 4.350 0.002 0.000 0.194 243 E C 1.764 178.479 176.600 0.192 0.000 0.994 243 E CA 1.459 58.039 56.400 0.301 0.000 0.801 243 E CB -0.284 29.655 29.700 0.398 0.000 0.743 243 E HN 0.725 nan 8.360 nan 0.000 0.453 244 F N 2.160 122.122 119.950 0.021 0.000 2.075 244 F HA -0.188 4.340 4.527 0.001 0.000 0.297 244 F C 1.884 177.644 175.800 -0.068 0.000 1.113 244 F CA 1.435 59.391 58.000 -0.073 0.000 1.218 244 F CB -0.093 38.804 39.000 -0.171 0.000 0.984 244 F HN -0.084 nan 8.300 nan 0.000 0.472 245 N N 0.623 119.399 118.700 0.127 0.000 2.166 245 N HA -0.141 4.600 4.740 0.002 0.000 0.186 245 N C 1.843 177.346 175.510 -0.011 0.000 1.019 245 N CA 1.639 54.732 53.050 0.072 0.000 0.856 245 N CB -0.434 38.128 38.487 0.125 0.000 0.993 245 N HN 0.372 nan 8.380 nan 0.000 0.426 246 L N -0.684 120.546 121.223 0.012 0.000 2.249 246 L HA 0.076 4.417 4.340 0.002 0.000 0.207 246 L C 1.766 178.608 176.870 -0.047 0.000 1.090 246 L CA 0.359 55.202 54.840 0.004 0.000 0.802 246 L CB 0.091 42.174 42.059 0.040 0.000 0.947 246 L HN -0.036 nan 8.230 nan 0.000 0.453 247 V N -0.711 119.160 119.914 -0.072 0.000 2.685 247 V HA -0.019 4.102 4.120 0.002 0.000 0.244 247 V C 1.897 177.884 176.094 -0.179 0.000 1.054 247 V CA 1.152 63.400 62.300 -0.087 0.000 1.076 247 V CB 0.414 32.236 31.823 -0.001 0.000 0.725 247 V HN 0.250 nan 8.190 nan 0.000 0.467 248 I N -0.730 119.603 120.570 -0.393 0.000 3.194 248 I HA 0.151 4.322 4.170 0.002 0.000 0.271 248 I C 0.760 176.510 176.117 -0.611 0.000 1.150 248 I CA 0.119 61.061 61.300 -0.597 0.000 1.440 248 I CB 0.131 37.528 38.000 -1.005 0.000 1.276 248 I HN 0.228 nan 8.210 nan 0.000 0.457 249 D N 1.825 121.784 120.400 -0.735 0.000 2.520 249 D HA -0.045 4.596 4.640 0.002 0.000 0.243 249 D C 1.318 177.623 176.300 0.008 0.000 1.160 249 D CA 0.485 54.335 54.000 -0.251 0.000 0.877 249 D CB 0.740 41.566 40.800 0.043 0.000 1.150 249 D HN 0.035 nan 8.370 nan 0.000 0.494 250 R N 2.656 123.257 120.500 0.169 0.000 2.092 250 R HA -0.018 4.323 4.340 0.002 0.000 0.231 250 R C 2.175 178.585 176.300 0.183 0.000 1.119 250 R CA 1.082 57.277 56.100 0.159 0.000 0.970 250 R CB -0.137 30.274 30.300 0.185 0.000 0.864 250 R HN 0.591 nan 8.270 nan 0.000 0.440 251 G N 0.206 109.129 108.800 0.205 0.000 2.414 251 G HA2 -0.238 3.723 3.960 0.002 0.000 0.215 251 G HA3 -0.238 3.723 3.960 0.002 0.000 0.215 251 G C 1.352 176.382 174.900 0.215 0.000 1.188 251 G CA 1.180 46.409 45.100 0.214 0.000 0.783 251 G HN 0.216 nan 8.290 nan 0.000 0.537 252 T N 0.743 115.400 114.554 0.171 0.000 2.665 252 T HA -0.133 4.218 4.350 0.002 0.000 0.268 252 T C 2.312 177.071 174.700 0.098 0.000 1.035 252 T CA 1.661 63.835 62.100 0.123 0.000 1.151 252 T CB -0.191 68.735 68.868 0.098 0.000 0.862 252 T HN 0.272 nan 8.240 nan 0.000 0.438 253 K N -0.148 120.308 120.400 0.095 0.000 2.032 253 K HA -0.070 4.251 4.320 0.002 0.000 0.209 253 K C 2.008 178.677 176.600 0.115 0.000 1.048 253 K CA 1.365 57.697 56.287 0.075 0.000 0.927 253 K CB -0.327 32.209 32.500 0.060 0.000 0.712 253 K HN 0.262 nan 8.250 nan 0.000 0.441 254 F N 0.958 120.931 119.950 0.039 0.000 2.102 254 F HA -0.103 4.425 4.527 0.001 0.000 0.298 254 F C 2.078 177.912 175.800 0.057 0.000 1.105 254 F CA 1.846 59.876 58.000 0.049 0.000 1.239 254 F CB -0.864 38.176 39.000 0.067 0.000 0.991 254 F HN 0.041 nan 8.300 nan 0.000 0.474 255 G N 0.881 109.727 108.800 0.078 0.000 2.476 255 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 255 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 255 G C 1.790 176.626 174.900 -0.107 0.000 1.164 255 G CA 1.366 46.455 45.100 -0.018 0.000 0.768 255 G HN 0.444 nan 8.290 nan 0.000 0.560 256 L N -0.444 120.740 121.223 -0.064 0.000 2.056 256 L HA -0.061 4.280 4.340 0.002 0.000 0.207 256 L C 3.110 179.918 176.870 -0.105 0.000 1.078 256 L CA 1.124 55.922 54.840 -0.070 0.000 0.749 256 L CB -0.414 41.625 42.059 -0.034 0.000 0.901 256 L HN 0.277 nan 8.230 nan 0.000 0.433 257 Q N -0.442 119.280 119.800 -0.131 0.000 2.245 257 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 257 Q C 2.013 177.893 176.000 -0.201 0.000 0.955 257 Q CA 1.425 57.148 55.803 -0.132 0.000 0.870 257 Q CB 0.095 28.781 28.738 -0.087 0.000 0.945 257 Q HN 0.527 nan 8.270 nan 0.000 0.461 258 S N -0.926 114.555 115.700 -0.366 0.000 2.634 258 S HA 0.241 4.712 4.470 0.002 0.000 0.221 258 S C 1.131 175.609 174.600 -0.204 0.000 0.952 258 S CA 0.107 58.073 58.200 -0.390 0.000 0.930 258 S CB 0.370 63.041 63.200 -0.882 0.000 0.780 258 S HN 0.421 nan 8.310 nan 0.000 0.498 259 G N 0.830 109.539 108.800 -0.151 0.000 2.314 259 G HA2 -0.082 3.879 3.960 0.002 0.000 0.292 259 G HA3 -0.082 3.879 3.960 0.002 0.000 0.292 259 G C 0.433 175.285 174.900 -0.080 0.000 1.059 259 G CA -0.117 44.927 45.100 -0.093 0.000 0.982 259 G HN 0.998 nan 8.290 nan 0.000 0.505 260 G N -1.065 107.676 108.800 -0.098 0.000 2.588 260 G HA2 0.481 4.441 3.960 0.002 0.000 0.278 260 G HA3 0.481 4.441 3.960 0.002 0.000 0.278 260 G C 0.370 175.182 174.900 -0.146 0.000 1.307 260 G CA -0.503 44.553 45.100 -0.074 0.000 1.016 260 G HN 0.597 nan 8.290 nan 0.000 0.503 261 R N -0.260 120.077 120.500 -0.272 0.000 2.309 261 R HA 0.187 4.528 4.340 0.002 0.000 0.331 261 R C 1.531 177.660 176.300 -0.285 0.000 1.116 261 R CA 0.095 55.936 56.100 -0.432 0.000 0.970 261 R CB -0.117 29.564 30.300 -1.031 0.000 1.024 261 R HN 0.553 nan 8.270 nan 0.000 0.472 262 T N 2.615 117.057 114.554 -0.187 0.000 2.635 262 T HA -0.173 4.178 4.350 0.002 0.000 0.267 262 T C 1.221 175.867 174.700 -0.089 0.000 1.040 262 T CA 1.309 63.344 62.100 -0.109 0.000 1.156 262 T CB 0.019 68.839 68.868 -0.081 0.000 0.863 262 T HN 0.576 nan 8.240 nan 0.000 0.430 263 E N 0.997 121.131 120.200 -0.110 0.000 2.150 263 E HA -0.008 4.343 4.350 0.002 0.000 0.193 263 E C 2.591 179.159 176.600 -0.053 0.000 0.985 263 E CA 0.636 56.997 56.400 -0.065 0.000 0.814 263 E CB -0.353 29.309 29.700 -0.062 0.000 0.752 263 E HN 0.387 nan 8.360 nan 0.000 0.466 264 S N 0.902 116.524 115.700 -0.129 0.000 2.383 264 S HA -0.049 4.422 4.470 0.002 0.000 0.227 264 S C 2.107 176.713 174.600 0.010 0.000 1.026 264 S CA 0.626 58.787 58.200 -0.065 0.000 0.981 264 S CB -0.104 62.988 63.200 -0.181 0.000 0.818 264 S HN 0.199 nan 8.310 nan 0.000 0.472 265 I N 0.986 121.547 120.570 -0.016 0.000 2.353 265 I HA -0.051 4.120 4.170 0.002 0.000 0.248 265 I C 1.196 177.356 176.117 0.071 0.000 1.119 265 I CA 1.065 62.389 61.300 0.040 0.000 1.417 265 I CB -0.109 37.902 38.000 0.019 0.000 1.078 265 I HN 0.187 nan 8.210 nan 0.000 0.421 266 L N 1.280 122.535 121.223 0.054 0.000 2.685 266 L HA 0.151 4.492 4.340 0.002 0.000 0.233 266 L C 2.124 179.058 176.870 0.108 0.000 1.173 266 L CA -0.105 54.785 54.840 0.083 0.000 0.961 266 L CB -0.260 41.834 42.059 0.059 0.000 1.217 266 L HN 0.292 nan 8.230 nan 0.000 0.478 267 I N -2.353 118.282 120.570 0.109 0.000 2.399 267 I HA -0.266 3.905 4.170 0.002 0.000 0.254 267 I C 2.613 178.840 176.117 0.182 0.000 1.146 267 I CA 1.587 62.967 61.300 0.133 0.000 1.412 267 I CB -0.552 37.526 38.000 0.130 0.000 1.076 267 I HN 0.350 nan 8.210 nan 0.000 0.432 268 S N 2.140 117.963 115.700 0.205 0.000 2.400 268 S HA -0.057 4.414 4.470 0.002 0.000 0.232 268 S C 1.098 175.960 174.600 0.438 0.000 1.025 268 S CA 0.455 58.834 58.200 0.298 0.000 0.993 268 S CB -1.124 62.242 63.200 0.277 0.000 0.808 268 S HN 0.502 nan 8.310 nan 0.000 0.478 269 L N 3.029 124.432 121.223 0.300 0.000 2.461 269 L HA 0.309 4.650 4.340 0.002 0.000 0.272 269 L C -1.994 174.960 176.870 0.140 0.000 1.197 269 L CA -2.042 52.945 54.840 0.246 0.000 0.836 269 L CB -0.091 42.061 42.059 0.154 0.000 1.105 269 L HN 0.152 nan 8.230 nan 0.000 0.477 270 P HA 0.126 nan 4.420 nan 0.000 0.274 270 P C -2.192 174.991 177.300 -0.195 0.000 1.237 270 P CA -1.390 61.450 63.100 -0.434 0.000 0.793 270 P CB 0.067 31.477 31.700 -0.484 0.000 0.977 271 P HA -0.036 nan 4.420 nan 0.000 0.225 271 P C 0.151 177.376 177.300 -0.125 0.000 1.156 271 P CA 1.369 64.404 63.100 -0.108 0.000 0.787 271 P CB 0.437 32.083 31.700 -0.089 0.000 0.802 272 R N -1.230 119.155 120.500 -0.193 0.000 2.629 272 R HA 0.793 5.134 4.340 0.002 0.000 0.266 272 R C -1.762 174.355 176.300 -0.305 0.000 1.051 272 R CA -0.994 54.985 56.100 -0.201 0.000 0.895 272 R CB 1.273 31.464 30.300 -0.181 0.000 1.246 272 R HN -0.140 nan 8.270 nan 0.000 0.459 273 A N 2.212 124.832 122.820 -0.334 0.000 2.498 273 A HA 0.806 5.127 4.320 0.002 0.000 0.298 273 A C -1.068 176.122 177.584 -0.658 0.000 1.075 273 A CA -1.006 50.686 52.037 -0.574 0.000 0.714 273 A CB 1.973 20.562 19.000 -0.685 0.000 1.299 273 A HN 0.737 nan 8.150 nan 0.000 0.407 274 R N 0.544 120.457 120.500 -0.977 0.000 2.686 274 R HA 0.560 4.901 4.340 0.002 0.000 0.286 274 R C -1.649 174.069 176.300 -0.970 0.000 0.969 274 R CA -0.452 55.037 56.100 -1.019 0.000 0.898 274 R CB 1.769 31.007 30.300 -1.770 0.000 1.183 274 R HN 0.759 nan 8.270 nan 0.000 0.456 275 W N 0.729 121.873 121.300 -0.260 0.000 2.936 275 W HA 0.594 5.255 4.660 0.001 0.000 0.338 275 W C -0.341 176.317 176.519 0.230 0.000 1.121 275 W CA -0.806 56.566 57.345 0.046 0.000 1.209 275 W CB 2.451 31.939 29.460 0.046 0.000 1.420 275 W HN 0.759 nan 8.180 nan 0.000 0.516 276 G N 1.008 110.172 108.800 0.606 0.000 2.696 276 G HA2 0.400 4.361 3.960 0.002 0.000 0.295 276 G HA3 0.400 4.361 3.960 0.002 0.000 0.295 276 G C -2.261 172.904 174.900 0.441 0.000 1.398 276 G CA -0.828 44.577 45.100 0.508 0.000 0.920 276 G HN 0.316 nan 8.290 nan 0.000 0.492 277 Y N 1.479 121.933 120.300 0.257 0.000 2.650 277 Y HA 0.214 4.765 4.550 0.001 0.000 0.331 277 Y C 1.121 177.136 175.900 0.191 0.000 1.165 277 Y CA 0.987 59.202 58.100 0.192 0.000 1.473 277 Y CB 0.523 39.061 38.460 0.130 0.000 1.224 277 Y HN 0.752 nan 8.280 nan 0.000 0.533 278 D N 3.941 124.066 120.400 -0.459 0.000 2.792 278 D HA -0.318 4.323 4.640 0.002 0.000 0.231 278 D C -0.556 175.699 176.300 -0.075 0.000 1.160 278 D CA 0.970 54.755 54.000 -0.357 0.000 0.697 278 D CB -1.242 39.187 40.800 -0.619 0.000 1.070 278 D HN 0.681 nan 8.370 nan 0.000 0.426 279 W N 1.118 122.367 121.300 -0.086 0.000 2.295 279 W HA 0.274 4.936 4.660 0.002 0.000 0.335 279 W C 0.162 176.608 176.519 -0.122 0.000 1.351 279 W CA 0.368 57.633 57.345 -0.133 0.000 1.273 279 W CB 0.343 29.674 29.460 -0.214 0.000 1.214 279 W HN 0.076 nan 8.180 nan 0.000 0.563 280 Q N 7.719 126.823 119.800 -1.160 0.000 2.315 280 Q HA 0.307 4.648 4.340 0.002 0.000 0.273 280 Q C -2.065 173.124 176.000 -1.352 0.000 1.053 280 Q CA -2.129 53.036 55.803 -1.064 0.000 0.817 280 Q CB 2.347 30.795 28.738 -0.484 0.000 1.326 280 Q HN 0.304 nan 8.270 nan 0.000 0.423 281 P HA -0.033 nan 4.420 nan 0.000 0.269 281 P C -0.495 176.602 177.300 -0.338 0.000 1.215 281 P CA -0.152 62.616 63.100 -0.553 0.000 0.780 281 P CB 0.734 32.312 31.700 -0.203 0.000 0.898 282 E N 2.940 123.017 120.200 -0.205 0.000 2.414 282 E HA 0.098 4.449 4.350 0.002 0.000 0.263 282 E C -1.905 174.630 176.600 -0.108 0.000 1.000 282 E CA -1.486 54.835 56.400 -0.132 0.000 0.914 282 E CB -0.499 29.159 29.700 -0.069 0.000 0.948 282 E HN 0.318 nan 8.360 nan 0.000 0.444 283 P HA 0.120 nan 4.420 nan 0.000 0.271 283 P C 0.329 177.607 177.300 -0.038 0.000 1.218 283 P CA 0.412 63.475 63.100 -0.062 0.000 0.780 283 P CB 0.881 32.549 31.700 -0.053 0.000 0.901 284 G N 1.174 109.959 108.800 -0.025 0.000 2.153 284 G HA2 -0.204 3.757 3.960 0.002 0.000 0.252 284 G HA3 -0.204 3.757 3.960 0.002 0.000 0.252 284 G C 0.284 175.181 174.900 -0.004 0.000 0.994 284 G CA 0.605 45.698 45.100 -0.011 0.000 0.698 284 G HN 0.903 nan 8.290 nan 0.000 0.521 285 T N -3.312 111.234 114.554 -0.013 0.000 2.948 285 T HA 0.699 5.050 4.350 0.002 0.000 0.285 285 T C -1.174 173.535 174.700 0.015 0.000 1.019 285 T CA -1.200 60.896 62.100 -0.006 0.000 1.013 285 T CB 2.480 71.326 68.868 -0.038 0.000 1.117 285 T HN -0.129 nan 8.240 nan 0.000 0.533 286 P HA 0.001 nan 4.420 nan 0.000 0.222 286 P C 1.042 178.331 177.300 -0.018 0.000 1.147 286 P CA 0.793 63.961 63.100 0.113 0.000 0.790 286 P CB 0.081 31.912 31.700 0.219 0.000 0.780 287 E N -0.135 119.931 120.200 -0.223 0.000 2.047 287 E HA -0.118 4.233 4.350 0.002 0.000 0.191 287 E C 2.167 178.647 176.600 -0.200 0.000 0.987 287 E CA 1.550 57.559 56.400 -0.652 0.000 0.799 287 E CB -1.135 28.063 29.700 -0.837 0.000 0.752 287 E HN 0.128 nan 8.360 nan 0.000 0.449 288 A N 0.592 123.359 122.820 -0.088 0.000 1.969 288 A HA -0.151 4.170 4.320 0.002 0.000 0.218 288 A C 2.096 179.732 177.584 0.086 0.000 1.169 288 A CA 1.504 53.539 52.037 -0.004 0.000 0.635 288 A CB -0.404 18.580 19.000 -0.027 0.000 0.810 288 A HN 0.085 nan 8.150 nan 0.000 0.445 289 R N -0.877 119.696 120.500 0.122 0.000 2.237 289 R HA -0.056 4.285 4.340 0.002 0.000 0.219 289 R C 1.858 178.400 176.300 0.404 0.000 1.080 289 R CA 0.910 57.151 56.100 0.235 0.000 0.995 289 R CB -0.363 30.084 30.300 0.244 0.000 0.875 289 R HN 0.463 nan 8.270 nan 0.000 0.462 290 L N 0.294 121.726 121.223 0.348 0.000 1.970 290 L HA -0.197 4.144 4.340 0.002 0.000 0.212 290 L C 2.134 179.196 176.870 0.320 0.000 1.071 290 L CA 2.588 57.654 54.840 0.377 0.000 0.751 290 L CB -0.778 41.449 42.059 0.280 0.000 0.889 290 L HN 0.335 nan 8.230 nan 0.000 0.432 291 T N -4.421 110.274 114.554 0.234 0.000 3.014 291 T HA -0.021 4.330 4.350 0.002 0.000 0.263 291 T C 1.665 176.454 174.700 0.148 0.000 1.078 291 T CA 0.893 63.097 62.100 0.173 0.000 1.135 291 T CB -0.375 68.574 68.868 0.134 0.000 0.895 291 T HN 0.440 nan 8.240 nan 0.000 0.480 292 E N -0.301 119.989 120.200 0.151 0.000 2.112 292 E HA 0.010 4.361 4.350 0.002 0.000 0.190 292 E C 1.619 178.319 176.600 0.166 0.000 0.979 292 E CA 0.962 57.439 56.400 0.127 0.000 0.814 292 E CB -0.041 29.719 29.700 0.101 0.000 0.762 292 E HN 0.634 nan 8.360 nan 0.000 0.460 293 Y N -0.778 119.552 120.300 0.050 0.000 2.583 293 Y HA 0.078 4.629 4.550 0.002 0.000 0.270 293 Y C 1.669 177.577 175.900 0.012 0.000 1.113 293 Y CA 0.344 58.415 58.100 -0.049 0.000 1.307 293 Y CB -0.457 37.879 38.460 -0.205 0.000 1.369 293 Y HN -0.150 nan 8.280 nan 0.000 0.506 294 F N 1.057 121.007 119.950 -0.000 0.000 2.126 294 F HA -0.190 4.338 4.527 0.001 0.000 0.299 294 F C 2.063 177.920 175.800 0.094 0.000 1.096 294 F CA 1.726 59.727 58.000 0.002 0.000 1.255 294 F CB -0.595 38.516 39.000 0.184 0.000 0.997 294 F HN 0.056 nan 8.300 nan 0.000 0.479 295 L N -1.188 120.198 121.223 0.271 0.000 2.610 295 L HA -0.086 4.254 4.340 0.002 0.000 0.232 295 L C 1.721 178.682 176.870 0.152 0.000 1.149 295 L CA 0.313 55.281 54.840 0.212 0.000 0.872 295 L CB -0.321 41.843 42.059 0.175 0.000 0.992 295 L HN 0.215 nan 8.230 nan 0.000 0.447 296 M N -0.856 118.783 119.600 0.065 0.000 2.491 296 M HA 0.029 4.510 4.480 0.002 0.000 0.259 296 M C 1.925 178.174 176.300 -0.086 0.000 1.163 296 M CA 1.045 56.351 55.300 0.011 0.000 1.109 296 M CB 0.095 32.704 32.600 0.015 0.000 1.353 296 M HN -0.078 nan 8.290 nan 0.000 0.500 297 K N 0.381 120.645 120.400 -0.228 0.000 2.057 297 K HA -0.033 4.288 4.320 0.002 0.000 0.206 297 K C 0.183 176.576 176.600 -0.345 0.000 1.050 297 K CA 0.912 56.945 56.287 -0.423 0.000 0.935 297 K CB 0.118 32.073 32.500 -0.909 0.000 0.715 297 K HN 0.170 nan 8.250 nan 0.000 0.439 298 R N 0.793 121.182 120.500 -0.185 0.000 3.301 298 R HA -0.177 4.164 4.340 0.002 0.000 0.249 298 R C -0.654 175.519 176.300 -0.212 0.000 0.964 298 R CA 0.624 56.687 56.100 -0.062 0.000 0.653 298 R CB -1.296 29.008 30.300 0.006 0.000 1.043 298 R HN 0.325 nan 8.270 nan 0.000 0.454 299 Q N -0.611 118.839 119.800 -0.582 0.000 2.643 299 Q HA 0.058 4.399 4.340 0.002 0.000 0.225 299 Q C -1.125 174.460 176.000 -0.693 0.000 0.786 299 Q CA -0.230 55.313 55.803 -0.433 0.000 0.953 299 Q CB 0.490 29.046 28.738 -0.304 0.000 1.517 299 Q HN 0.358 nan 8.270 nan 0.000 0.457 300 W N 2.592 123.849 121.300 -0.073 0.000 2.835 300 W HA 0.234 4.895 4.660 0.001 0.000 0.278 300 W C 0.976 177.528 176.519 0.055 0.000 1.075 300 W CA 0.345 57.667 57.345 -0.038 0.000 1.439 300 W CB 0.990 30.328 29.460 -0.203 0.000 0.927 300 W HN 0.384 nan 8.180 nan 0.000 0.604 301 V N 0.000 120.060 119.914 0.244 0.000 2.409 301 V HA 0.000 4.121 4.120 0.002 0.000 0.244 301 V CA 0.000 62.391 62.300 0.152 0.000 1.235 301 V CB 0.000 31.848 31.823 0.042 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556