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 1kw8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.467 174.600 -0.221 0.000 1.055 1 S CA 0.000 58.088 58.200 -0.187 0.000 1.107 1 S CB 0.000 63.096 63.200 -0.174 0.000 0.593 2 I N 4.625 125.029 120.570 -0.276 0.000 2.826 2 I HA 0.083 4.253 4.170 -0.000 0.000 0.295 2 I C 1.666 177.583 176.117 -0.333 0.000 1.213 2 I CA 0.800 61.919 61.300 -0.302 0.000 1.436 2 I CB 0.234 38.024 38.000 -0.349 0.000 1.348 2 I HN 0.803 nan 8.210 nan 0.000 0.570 3 E N 5.968 126.023 120.200 -0.242 0.000 2.216 3 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 3 E C 0.438 176.938 176.600 -0.166 0.000 0.973 3 E CA 0.470 56.754 56.400 -0.194 0.000 0.851 3 E CB 0.521 30.133 29.700 -0.147 0.000 0.804 3 E HN 0.692 nan 8.360 nan 0.000 0.477 4 R N -0.561 119.853 120.500 -0.144 0.000 2.765 4 R HA 0.335 4.675 4.340 -0.000 0.000 0.277 4 R C -1.415 174.886 176.300 0.001 0.000 1.028 4 R CA -0.825 55.237 56.100 -0.062 0.000 0.860 4 R CB 0.388 30.665 30.300 -0.039 0.000 1.270 4 R HN -0.035 nan 8.270 nan 0.000 0.484 5 L N 1.568 122.839 121.223 0.081 0.000 2.281 5 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 5 L C 0.617 177.538 176.870 0.086 0.000 1.074 5 L CA 0.678 55.596 54.840 0.130 0.000 0.817 5 L CB 1.460 43.647 42.059 0.213 0.000 1.168 5 L HN 0.928 nan 8.230 nan 0.000 0.434 6 G N 4.380 113.223 108.800 0.072 0.000 2.724 6 G HA2 0.129 4.089 3.960 -0.000 0.000 0.205 6 G HA3 0.129 4.089 3.960 -0.000 0.000 0.205 6 G C -0.448 174.472 174.900 0.034 0.000 1.112 6 G CA 0.684 45.846 45.100 0.103 0.000 0.793 6 G HN 0.665 nan 8.290 nan 0.000 0.526 7 Y N -1.709 118.561 120.300 -0.051 0.000 2.609 7 Y HA 0.766 5.316 4.550 -0.000 0.000 0.336 7 Y C -1.596 174.260 175.900 -0.073 0.000 1.129 7 Y CA -2.173 55.807 58.100 -0.199 0.000 1.040 7 Y CB 0.948 39.017 38.460 -0.651 0.000 1.310 7 Y HN -0.085 nan 8.280 nan 0.000 0.460 8 L N 1.870 123.180 121.223 0.147 0.000 2.431 8 L HA 0.875 5.214 4.340 -0.000 0.000 0.266 8 L C -0.216 176.509 176.870 -0.242 0.000 0.978 8 L CA -1.125 53.612 54.840 -0.173 0.000 0.822 8 L CB 2.653 44.490 42.059 -0.371 0.000 1.310 8 L HN 1.065 nan 8.230 nan 0.000 0.409 9 G N 1.596 109.890 108.800 -0.844 0.000 2.544 9 G HA2 0.722 4.682 3.960 -0.000 0.000 0.313 9 G HA3 0.722 4.682 3.960 -0.000 0.000 0.313 9 G C -1.459 172.803 174.900 -1.064 0.000 1.316 9 G CA -0.230 44.247 45.100 -1.038 0.000 0.944 9 G HN 0.241 nan 8.290 nan 0.000 0.489 10 F N 1.018 120.653 119.950 -0.524 0.000 2.492 10 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 10 F C 0.530 176.070 175.800 -0.434 0.000 1.079 10 F CA -0.757 56.923 58.000 -0.533 0.000 0.967 10 F CB 2.769 41.273 39.000 -0.826 0.000 1.169 10 F HN 0.588 nan 8.300 nan 0.000 0.472 11 A N 2.698 125.421 122.820 -0.162 0.000 2.291 11 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 11 A C -1.033 176.466 177.584 -0.142 0.000 1.224 11 A CA -0.594 51.364 52.037 -0.131 0.000 0.821 11 A CB 0.679 19.636 19.000 -0.071 0.000 1.172 11 A HN 0.828 nan 8.150 nan 0.000 0.494 12 V N 0.525 120.331 119.914 -0.180 0.000 3.040 12 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 12 V C 0.470 176.542 176.094 -0.038 0.000 1.115 12 V CA -0.836 61.373 62.300 -0.153 0.000 0.998 12 V CB 1.883 33.448 31.823 -0.430 0.000 1.042 12 V HN 0.768 nan 8.190 nan 0.000 0.433 13 K N -0.022 120.398 120.400 0.032 0.000 2.305 13 K HA 0.157 4.477 4.320 -0.000 0.000 0.199 13 K C -0.001 176.640 176.600 0.068 0.000 1.047 13 K CA 0.984 57.298 56.287 0.045 0.000 0.976 13 K CB 0.200 32.729 32.500 0.048 0.000 0.765 13 K HN 0.805 nan 8.250 nan 0.000 0.474 14 D N 0.638 121.113 120.400 0.125 0.000 2.404 14 D HA 0.086 4.725 4.640 -0.000 0.000 0.267 14 D C 0.717 177.146 176.300 0.214 0.000 1.194 14 D CA -0.230 53.857 54.000 0.144 0.000 0.910 14 D CB 1.176 42.053 40.800 0.128 0.000 1.090 14 D HN -0.276 nan 8.370 nan 0.000 0.511 15 V N 4.300 124.301 119.914 0.145 0.000 2.295 15 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 15 V C -0.796 175.430 176.094 0.219 0.000 1.049 15 V CA 1.441 63.841 62.300 0.166 0.000 1.024 15 V CB -1.053 30.830 31.823 0.101 0.000 0.648 15 V HN 0.445 nan 8.190 nan 0.000 0.447 16 P HA -0.162 nan 4.420 nan 0.000 0.215 16 P C 1.691 179.102 177.300 0.185 0.000 1.153 16 P CA 2.039 65.234 63.100 0.159 0.000 0.853 16 P CB -0.141 31.619 31.700 0.099 0.000 0.788 17 A N -1.745 121.174 122.820 0.164 0.000 1.902 17 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 17 A C 2.091 179.779 177.584 0.173 0.000 1.181 17 A CA 1.304 53.415 52.037 0.123 0.000 0.623 17 A CB -1.862 17.165 19.000 0.044 0.000 0.818 17 A HN 0.192 nan 8.150 nan 0.000 0.443 18 W N 0.126 121.469 121.300 0.072 0.000 2.363 18 W HA -0.089 4.571 4.660 -0.000 0.000 0.296 18 W C 1.986 178.557 176.519 0.086 0.000 1.212 18 W CA 1.571 58.969 57.345 0.089 0.000 1.260 18 W CB -0.294 29.168 29.460 0.003 0.000 1.131 18 W HN 0.589 nan 8.180 nan 0.000 0.530 19 D N -1.638 118.961 120.400 0.332 0.000 2.097 19 D HA -0.296 4.344 4.640 -0.000 0.000 0.195 19 D C 1.949 178.377 176.300 0.212 0.000 0.989 19 D CA 1.967 56.131 54.000 0.272 0.000 0.827 19 D CB -0.257 40.744 40.800 0.334 0.000 0.966 19 D HN 0.196 nan 8.370 nan 0.000 0.456 20 H N -1.379 117.776 119.070 0.142 0.000 2.353 20 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 20 H C 1.775 177.157 175.328 0.090 0.000 1.090 20 H CA 1.898 58.008 56.048 0.103 0.000 1.327 20 H CB -0.502 29.310 29.762 0.084 0.000 1.383 20 H HN 0.262 nan 8.280 nan 0.000 0.508 21 F N 0.725 120.675 119.950 0.000 0.000 2.069 21 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 21 F C 1.919 177.644 175.800 -0.125 0.000 1.113 21 F CA 1.630 59.560 58.000 -0.117 0.000 1.214 21 F CB -0.615 38.224 39.000 -0.268 0.000 0.978 21 F HN 0.186 nan 8.300 nan 0.000 0.474 22 L N -0.142 120.887 121.223 -0.323 0.000 2.141 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 22 L C 2.428 179.177 176.870 -0.201 0.000 1.094 22 L CA 1.650 56.250 54.840 -0.402 0.000 0.763 22 L CB -1.108 40.689 42.059 -0.437 0.000 0.908 22 L HN 0.408 nan 8.230 nan 0.000 0.437 23 T N -3.555 110.933 114.554 -0.110 0.000 2.914 23 T HA -0.011 4.339 4.350 -0.000 0.000 0.240 23 T C 1.887 176.528 174.700 -0.098 0.000 1.025 23 T CA 0.030 62.122 62.100 -0.014 0.000 1.198 23 T CB -0.112 68.799 68.868 0.072 0.000 0.892 23 T HN -0.057 nan 8.240 nan 0.000 0.417 24 K N 1.482 121.737 120.400 -0.242 0.000 2.148 24 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 24 K C 2.618 179.082 176.600 -0.225 0.000 1.050 24 K CA 1.049 57.158 56.287 -0.297 0.000 0.942 24 K CB -0.500 31.631 32.500 -0.615 0.000 0.724 24 K HN 0.382 nan 8.250 nan 0.000 0.446 25 S N 0.308 115.862 115.700 -0.243 0.000 2.384 25 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 25 S C 2.151 176.663 174.600 -0.146 0.000 1.041 25 S CA 0.490 58.593 58.200 -0.161 0.000 0.948 25 S CB -0.015 63.123 63.200 -0.103 0.000 0.872 25 S HN -0.046 nan 8.310 nan 0.000 0.512 26 V N 0.787 120.569 119.914 -0.221 0.000 2.453 26 V HA 0.147 4.267 4.120 -0.000 0.000 0.247 26 V C 1.878 178.129 176.094 0.261 0.000 1.048 26 V CA 1.426 63.714 62.300 -0.020 0.000 1.049 26 V CB -0.859 30.855 31.823 -0.182 0.000 0.672 26 V HN 0.717 nan 8.190 nan 0.000 0.457 27 G N -0.621 108.277 108.800 0.163 0.000 2.184 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 27 G C 0.100 175.224 174.900 0.374 0.000 0.995 27 G CA -0.025 45.238 45.100 0.272 0.000 0.651 27 G HN 0.379 nan 8.290 nan 0.000 0.511 28 L N 0.683 122.083 121.223 0.295 0.000 2.473 28 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 28 L C 1.239 178.307 176.870 0.330 0.000 1.215 28 L CA -0.073 54.973 54.840 0.344 0.000 0.823 28 L CB 0.712 42.896 42.059 0.208 0.000 1.099 28 L HN 0.371 nan 8.230 nan 0.000 0.483 29 M N 1.963 121.804 119.600 0.400 0.000 2.157 29 M HA 0.422 4.902 4.480 -0.000 0.000 0.354 29 M C -0.124 176.310 176.300 0.224 0.000 1.170 29 M CA -0.511 54.924 55.300 0.226 0.000 1.060 29 M CB 1.313 34.014 32.600 0.170 0.000 1.615 29 M HN 0.684 nan 8.290 nan 0.000 0.460 30 A N 4.257 127.165 122.820 0.147 0.000 2.520 30 A HA 0.513 4.833 4.320 -0.000 0.000 0.245 30 A C 0.343 177.890 177.584 -0.062 0.000 1.072 30 A CA 0.227 52.270 52.037 0.008 0.000 0.761 30 A CB -0.131 18.884 19.000 0.025 0.000 1.004 30 A HN 1.052 nan 8.150 nan 0.000 0.499 31 A N 2.771 125.487 122.820 -0.172 0.000 2.705 31 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 31 A C 1.097 178.602 177.584 -0.131 0.000 1.039 31 A CA 0.752 52.733 52.037 -0.095 0.000 1.005 31 A CB -0.861 18.129 19.000 -0.017 0.000 1.192 31 A HN 2.848 nan 8.150 nan 0.000 0.513 32 G N 0.307 109.016 108.800 -0.152 0.000 2.525 32 G HA2 0.140 4.100 3.960 -0.000 0.000 0.248 32 G HA3 0.140 4.100 3.960 -0.000 0.000 0.248 32 G C 0.142 174.934 174.900 -0.179 0.000 1.238 32 G CA 0.292 45.313 45.100 -0.132 0.000 0.926 32 G HN 2.192 nan 8.290 nan 0.000 0.574 33 S N -1.500 114.109 115.700 -0.151 0.000 2.607 33 S HA 0.936 5.406 4.470 -0.000 0.000 0.273 33 S C -0.500 173.996 174.600 -0.173 0.000 1.148 33 S CA 0.388 58.486 58.200 -0.169 0.000 0.833 33 S CB 1.841 64.968 63.200 -0.121 0.000 1.130 33 S HN 2.583 nan 8.310 nan 0.000 0.470 34 A N 0.869 123.566 122.820 -0.206 0.000 2.522 34 A HA 0.849 5.169 4.320 -0.000 0.000 0.285 34 A C 0.874 178.356 177.584 -0.170 0.000 1.198 34 A CA 0.046 51.960 52.037 -0.205 0.000 0.742 34 A CB -0.027 18.791 19.000 -0.304 0.000 1.176 34 A HN 2.654 nan 8.150 nan 0.000 0.444 35 G N 2.493 111.222 108.800 -0.120 0.000 2.561 35 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.289 35 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.289 35 G C 0.529 175.379 174.900 -0.083 0.000 1.169 35 G CA 0.724 45.768 45.100 -0.093 0.000 0.980 35 G HN 1.324 nan 8.290 nan 0.000 0.550 36 D N 1.618 121.973 120.400 -0.074 0.000 2.325 36 D HA 0.472 5.112 4.640 -0.000 0.000 0.225 36 D C 0.925 177.186 176.300 -0.064 0.000 1.096 36 D CA 0.867 54.833 54.000 -0.057 0.000 0.844 36 D CB -0.034 40.742 40.800 -0.041 0.000 0.925 36 D HN 1.080 nan 8.370 nan 0.000 0.513 37 A N 0.605 123.365 122.820 -0.100 0.000 2.276 37 A HA 0.634 4.954 4.320 -0.000 0.000 0.316 37 A C 0.196 177.701 177.584 -0.132 0.000 1.229 37 A CA -0.567 51.402 52.037 -0.114 0.000 0.851 37 A CB 1.061 19.958 19.000 -0.172 0.000 1.165 37 A HN 0.280 nan 8.150 nan 0.000 0.513 38 A N 2.890 125.670 122.820 -0.066 0.000 2.363 38 A HA 0.640 4.960 4.320 -0.000 0.000 0.270 38 A C -0.193 177.266 177.584 -0.208 0.000 1.121 38 A CA -0.221 51.746 52.037 -0.116 0.000 0.800 38 A CB 0.065 19.088 19.000 0.037 0.000 1.052 38 A HN 0.836 nan 8.150 nan 0.000 0.493 39 L N 1.684 122.642 121.223 -0.441 0.000 2.334 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.276 39 L C -1.259 175.228 176.870 -0.638 0.000 1.014 39 L CA -0.589 54.041 54.840 -0.349 0.000 0.815 39 L CB 1.462 43.373 42.059 -0.245 0.000 1.268 39 L HN 0.732 nan 8.230 nan 0.000 0.428 40 Y N 0.838 121.238 120.300 0.167 0.000 2.457 40 Y HA 0.566 5.116 4.550 -0.000 0.000 0.343 40 Y C -0.276 175.730 175.900 0.178 0.000 0.994 40 Y CA -0.842 57.356 58.100 0.163 0.000 1.031 40 Y CB 2.020 40.571 38.460 0.152 0.000 1.246 40 Y HN 0.418 nan 8.280 nan 0.000 0.449 41 R N 0.773 121.447 120.500 0.289 0.000 2.732 41 R HA 0.813 5.153 4.340 -0.000 0.000 0.278 41 R C -0.087 176.312 176.300 0.166 0.000 0.976 41 R CA -0.588 55.638 56.100 0.210 0.000 0.963 41 R CB 1.752 32.195 30.300 0.238 0.000 1.150 41 R HN 0.855 nan 8.270 nan 0.000 0.478 42 A N 0.851 123.577 122.820 -0.157 0.000 2.498 42 A HA 0.161 4.481 4.320 -0.000 0.000 0.238 42 A C -0.310 176.699 177.584 -0.959 0.000 1.225 42 A CA 0.261 51.970 52.037 -0.547 0.000 0.978 42 A CB 0.181 18.849 19.000 -0.553 0.000 1.142 42 A HN 0.816 nan 8.150 nan 0.000 0.552 43 D N -2.674 117.349 120.400 -0.627 0.000 4.052 43 D HA -0.013 4.627 4.640 -0.000 0.000 0.347 43 D C 0.802 176.972 176.300 -0.216 0.000 1.574 43 D CA 0.355 54.083 54.000 -0.454 0.000 0.972 43 D CB -0.584 40.052 40.800 -0.273 0.000 1.472 43 D HN -0.128 nan 8.370 nan 0.000 0.623 44 Q N -0.170 119.468 119.800 -0.269 0.000 2.435 44 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 44 Q C 0.074 175.886 176.000 -0.314 0.000 0.956 44 Q CA 0.464 56.001 55.803 -0.444 0.000 0.917 44 Q CB -0.043 28.078 28.738 -1.028 0.000 0.997 44 Q HN 0.236 nan 8.270 nan 0.000 0.497 45 R N 0.740 121.124 120.500 -0.193 0.000 2.643 45 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 45 R C 1.247 177.504 176.300 -0.072 0.000 1.061 45 R CA 0.689 56.710 56.100 -0.131 0.000 1.107 45 R CB 0.268 30.478 30.300 -0.151 0.000 0.999 45 R HN 0.289 nan 8.270 nan 0.000 0.460 46 A N 3.700 126.510 122.820 -0.017 0.000 1.978 46 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 46 A C 0.384 178.102 177.584 0.223 0.000 1.170 46 A CA 1.555 53.650 52.037 0.097 0.000 0.636 46 A CB -0.220 18.882 19.000 0.170 0.000 0.810 46 A HN 0.769 nan 8.150 nan 0.000 0.448 47 W N -4.339 116.927 121.300 -0.056 0.000 3.153 47 W HA 0.692 5.352 4.660 -0.000 0.000 0.316 47 W C -0.541 175.968 176.519 -0.017 0.000 1.255 47 W CA -0.771 56.549 57.345 -0.043 0.000 1.192 47 W CB 0.562 29.975 29.460 -0.077 0.000 1.400 47 W HN -0.167 nan 8.180 nan 0.000 0.568 48 R N 0.813 121.349 120.500 0.061 0.000 2.470 48 R HA 0.426 4.766 4.340 -0.000 0.000 0.210 48 R C 0.067 176.451 176.300 0.140 0.000 0.873 48 R CA 0.261 56.310 56.100 -0.085 0.000 1.015 48 R CB 1.035 31.305 30.300 -0.049 0.000 1.348 48 R HN 0.508 nan 8.270 nan 0.000 0.650 49 I N 0.826 121.635 120.570 0.399 0.000 2.533 49 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 49 I C -0.809 175.640 176.117 0.554 0.000 1.056 49 I CA -1.031 60.525 61.300 0.426 0.000 1.057 49 I CB 2.266 40.434 38.000 0.280 0.000 1.240 49 I HN -0.089 nan 8.210 nan 0.000 0.423 50 A N 5.999 129.061 122.820 0.404 0.000 2.350 50 A HA 0.877 5.196 4.320 -0.000 0.000 0.324 50 A C -1.028 176.620 177.584 0.107 0.000 1.118 50 A CA -0.531 51.602 52.037 0.160 0.000 0.783 50 A CB 1.623 20.541 19.000 -0.136 0.000 1.236 50 A HN 0.420 nan 8.150 nan 0.000 0.457 51 V N 3.205 123.187 119.914 0.113 0.000 2.483 51 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 51 V C -0.333 175.747 176.094 -0.025 0.000 1.027 51 V CA -0.439 61.858 62.300 -0.004 0.000 0.855 51 V CB 1.331 33.182 31.823 0.046 0.000 0.995 51 V HN 1.079 nan 8.190 nan 0.000 0.424 52 Q N 5.660 125.410 119.800 -0.082 0.000 2.413 52 Q HA 0.689 5.029 4.340 -0.000 0.000 0.276 52 Q C -2.978 172.983 176.000 -0.065 0.000 1.099 52 Q CA -2.347 53.422 55.803 -0.056 0.000 0.814 52 Q CB 3.087 31.798 28.738 -0.045 0.000 1.379 52 Q HN 0.419 nan 8.270 nan 0.000 0.436 53 P HA 0.309 nan 4.420 nan 0.000 0.271 53 P C -0.417 176.866 177.300 -0.029 0.000 1.216 53 P CA 0.346 63.430 63.100 -0.028 0.000 0.776 53 P CB 0.954 32.649 31.700 -0.009 0.000 0.881 54 G N 1.742 110.526 108.800 -0.027 0.000 2.442 54 G HA2 0.105 4.065 3.960 -0.000 0.000 0.296 54 G HA3 0.105 4.065 3.960 -0.000 0.000 0.296 54 G C 0.110 175.004 174.900 -0.009 0.000 1.564 54 G CA -0.412 44.678 45.100 -0.018 0.000 0.828 54 G HN 0.277 nan 8.290 nan 0.000 0.571 55 E N 0.564 120.764 120.200 -0.000 0.000 2.347 55 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 55 E C 2.502 179.110 176.600 0.013 0.000 1.008 55 E CA 0.129 56.535 56.400 0.009 0.000 0.852 55 E CB 0.161 29.867 29.700 0.010 0.000 0.783 55 E HN 0.525 nan 8.360 nan 0.000 0.505 56 L N 0.803 122.030 121.223 0.007 0.000 2.042 56 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 56 L C 0.463 177.351 176.870 0.030 0.000 1.076 56 L CA 1.057 55.906 54.840 0.014 0.000 0.749 56 L CB -0.344 41.717 42.059 0.003 0.000 0.893 56 L HN 0.078 nan 8.230 nan 0.000 0.432 57 D N 0.678 121.094 120.400 0.026 0.000 2.697 57 D HA -0.188 4.452 4.640 -0.000 0.000 0.238 57 D C -0.422 175.940 176.300 0.103 0.000 1.152 57 D CA 0.933 54.972 54.000 0.065 0.000 0.666 57 D CB -0.564 40.287 40.800 0.085 0.000 1.037 57 D HN 0.401 nan 8.370 nan 0.000 0.423 58 D N -0.962 119.490 120.400 0.086 0.000 2.713 58 D HA 0.279 4.919 4.640 -0.000 0.000 0.306 58 D C -1.008 175.337 176.300 0.075 0.000 1.299 58 D CA -0.703 53.373 54.000 0.127 0.000 0.823 58 D CB 0.913 41.752 40.800 0.065 0.000 1.353 58 D HN 0.012 nan 8.370 nan 0.000 0.447 59 L N 1.500 122.700 121.223 -0.039 0.000 2.477 59 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 59 L C 1.024 177.693 176.870 -0.335 0.000 1.157 59 L CA 0.495 55.057 54.840 -0.464 0.000 0.889 59 L CB 0.667 42.406 42.059 -0.535 0.000 1.158 59 L HN 0.532 nan 8.230 nan 0.000 0.473 60 A N 5.338 127.898 122.820 -0.434 0.000 1.984 60 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 60 A C -0.148 177.402 177.584 -0.057 0.000 1.173 60 A CA 1.251 53.165 52.037 -0.204 0.000 0.673 60 A CB -0.244 18.669 19.000 -0.145 0.000 0.830 60 A HN 0.845 nan 8.150 nan 0.000 0.453 61 Y N -5.042 115.153 120.300 -0.175 0.000 2.702 61 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 61 Y C -0.793 175.027 175.900 -0.134 0.000 1.203 61 Y CA -1.468 56.578 58.100 -0.089 0.000 1.072 61 Y CB 0.425 38.898 38.460 0.021 0.000 1.327 61 Y HN 0.302 nan 8.280 nan 0.000 0.456 62 A N 0.814 123.711 122.820 0.128 0.000 2.393 62 A HA 0.813 5.133 4.320 -0.000 0.000 0.306 62 A C -0.408 177.184 177.584 0.015 0.000 1.050 62 A CA -0.505 51.542 52.037 0.017 0.000 0.724 62 A CB 1.131 20.127 19.000 -0.006 0.000 1.248 62 A HN 1.615 nan 8.150 nan 0.000 0.424 63 G N 1.293 109.863 108.800 -0.383 0.000 2.319 63 G HA2 0.548 4.508 3.960 -0.000 0.000 0.308 63 G HA3 0.548 4.508 3.960 -0.000 0.000 0.308 63 G C -0.614 174.178 174.900 -0.180 0.000 1.117 63 G CA -0.359 44.236 45.100 -0.841 0.000 0.903 63 G HN 0.643 nan 8.290 nan 0.000 0.436 64 L N 2.192 123.453 121.223 0.063 0.000 2.287 64 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 64 L C 0.314 177.080 176.870 -0.173 0.000 1.022 64 L CA -0.664 54.206 54.840 0.051 0.000 0.814 64 L CB 1.948 44.078 42.059 0.118 0.000 1.217 64 L HN 0.549 nan 8.230 nan 0.000 0.420 65 E N 3.050 123.052 120.200 -0.330 0.000 2.231 65 E HA 0.579 4.929 4.350 -0.000 0.000 0.277 65 E C -1.027 175.338 176.600 -0.391 0.000 0.999 65 E CA -0.700 55.268 56.400 -0.719 0.000 0.827 65 E CB 2.003 31.364 29.700 -0.565 0.000 1.101 65 E HN 0.419 nan 8.360 nan 0.000 0.393 66 V N 0.756 120.455 119.914 -0.359 0.000 3.113 66 V HA 0.393 4.513 4.120 -0.000 0.000 0.316 66 V C 0.072 176.089 176.094 -0.128 0.000 1.125 66 V CA -0.693 61.488 62.300 -0.199 0.000 1.026 66 V CB 1.853 33.578 31.823 -0.164 0.000 1.080 66 V HN 0.684 nan 8.190 nan 0.000 0.444 67 D N 0.998 121.343 120.400 -0.093 0.000 2.347 67 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 67 D C 0.022 176.318 176.300 -0.007 0.000 0.985 67 D CA 1.509 55.483 54.000 -0.042 0.000 0.879 67 D CB 0.181 40.951 40.800 -0.050 0.000 0.919 67 D HN 1.003 nan 8.370 nan 0.000 0.526 68 D N -2.781 117.569 120.400 -0.084 0.000 2.738 68 D HA 0.391 5.031 4.640 -0.000 0.000 0.308 68 D C 0.527 176.425 176.300 -0.669 0.000 1.311 68 D CA -0.560 53.317 54.000 -0.206 0.000 0.799 68 D CB 0.559 41.277 40.800 -0.137 0.000 1.332 68 D HN -0.189 nan 8.370 nan 0.000 0.441 69 A N 0.216 122.472 122.820 -0.940 0.000 1.877 69 A HA 0.135 4.454 4.320 -0.000 0.000 0.216 69 A C 2.225 179.528 177.584 -0.468 0.000 1.186 69 A CA 2.681 54.097 52.037 -1.036 0.000 0.620 69 A CB -1.452 17.220 19.000 -0.546 0.000 0.822 69 A HN 0.820 nan 8.150 nan 0.000 0.443 70 A N -0.194 122.449 122.820 -0.294 0.000 1.933 70 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 70 A C 2.489 179.967 177.584 -0.178 0.000 1.175 70 A CA 2.135 54.062 52.037 -0.183 0.000 0.628 70 A CB -0.994 17.929 19.000 -0.129 0.000 0.814 70 A HN 1.106 nan 8.150 nan 0.000 0.444 71 A N -0.660 122.039 122.820 -0.202 0.000 1.933 71 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 71 A C 2.123 179.604 177.584 -0.171 0.000 1.175 71 A CA 1.704 53.639 52.037 -0.170 0.000 0.628 71 A CB -0.553 18.349 19.000 -0.162 0.000 0.814 71 A HN 0.607 nan 8.150 nan 0.000 0.444 72 L N -0.284 120.815 121.223 -0.206 0.000 2.056 72 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 72 L C 2.205 178.995 176.870 -0.132 0.000 1.078 72 L CA 2.028 56.780 54.840 -0.146 0.000 0.749 72 L CB -0.433 41.564 42.059 -0.103 0.000 0.901 72 L HN 0.330 nan 8.230 nan 0.000 0.433 73 E N -0.423 119.700 120.200 -0.129 0.000 2.150 73 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 73 E C 2.385 178.926 176.600 -0.099 0.000 0.985 73 E CA 0.860 57.205 56.400 -0.091 0.000 0.814 73 E CB -0.212 29.445 29.700 -0.072 0.000 0.752 73 E HN 0.455 nan 8.360 nan 0.000 0.466 74 R N -0.221 120.212 120.500 -0.111 0.000 2.092 74 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 74 R C 2.277 178.500 176.300 -0.128 0.000 1.119 74 R CA 0.970 57.007 56.100 -0.105 0.000 0.970 74 R CB 0.004 30.241 30.300 -0.104 0.000 0.864 74 R HN 0.073 nan 8.270 nan 0.000 0.440 75 M N -0.441 119.065 119.600 -0.156 0.000 2.175 75 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 75 M C 2.307 178.445 176.300 -0.270 0.000 1.063 75 M CA 1.522 56.706 55.300 -0.195 0.000 1.119 75 M CB -0.969 31.516 32.600 -0.191 0.000 1.377 75 M HN 0.205 nan 8.290 nan 0.000 0.415 76 A N 0.380 123.022 122.820 -0.298 0.000 1.933 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 76 A C 1.895 179.362 177.584 -0.196 0.000 1.175 76 A CA 1.965 53.737 52.037 -0.443 0.000 0.628 76 A CB -0.709 18.149 19.000 -0.236 0.000 0.814 76 A HN 0.393 nan 8.150 nan 0.000 0.444 77 D N -0.200 120.140 120.400 -0.101 0.000 2.117 77 D HA -0.110 4.529 4.640 -0.000 0.000 0.197 77 D C 1.950 178.220 176.300 -0.050 0.000 0.987 77 D CA 1.362 55.338 54.000 -0.040 0.000 0.829 77 D CB -0.257 40.518 40.800 -0.041 0.000 0.961 77 D HN 0.505 nan 8.370 nan 0.000 0.460 78 K N 0.220 120.563 120.400 -0.096 0.000 2.057 78 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 78 K C 2.322 178.872 176.600 -0.083 0.000 1.049 78 K CA 0.571 56.800 56.287 -0.096 0.000 0.931 78 K CB -0.116 32.306 32.500 -0.130 0.000 0.714 78 K HN 0.150 nan 8.250 nan 0.000 0.440 79 L N 0.657 121.809 121.223 -0.118 0.000 2.017 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 79 L C 2.561 179.493 176.870 0.104 0.000 1.073 79 L CA 1.301 56.113 54.840 -0.046 0.000 0.745 79 L CB -0.446 41.498 42.059 -0.192 0.000 0.894 79 L HN 0.178 nan 8.230 nan 0.000 0.432 80 R N -0.065 120.529 120.500 0.156 0.000 2.083 80 R HA -0.201 4.138 4.340 -0.000 0.000 0.237 80 R C 2.287 178.632 176.300 0.076 0.000 1.137 80 R CA 1.575 57.778 56.100 0.172 0.000 0.951 80 R CB -0.441 29.958 30.300 0.165 0.000 0.851 80 R HN 0.499 nan 8.270 nan 0.000 0.434 81 Q N -0.100 119.722 119.800 0.036 0.000 2.170 81 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 81 Q C 1.873 177.880 176.000 0.010 0.000 0.976 81 Q CA 1.505 57.316 55.803 0.013 0.000 0.858 81 Q CB -0.018 28.715 28.738 -0.008 0.000 0.907 81 Q HN 0.362 nan 8.270 nan 0.000 0.433 82 A N -0.148 122.678 122.820 0.011 0.000 2.218 82 A HA 0.298 4.618 4.320 -0.000 0.000 0.209 82 A C 1.479 179.083 177.584 0.033 0.000 1.168 82 A CA 0.697 52.740 52.037 0.010 0.000 0.804 82 A CB -0.163 18.830 19.000 -0.012 0.000 0.834 82 A HN 0.439 nan 8.150 nan 0.000 0.482 83 G N -1.128 107.701 108.800 0.049 0.000 2.147 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 83 G C 0.075 175.016 174.900 0.068 0.000 1.005 83 G CA 0.210 45.340 45.100 0.050 0.000 0.713 83 G HN 0.790 nan 8.290 nan 0.000 0.515 84 V N 0.961 120.942 119.914 0.112 0.000 2.432 84 V HA 0.682 4.802 4.120 -0.000 0.000 0.275 84 V C 1.039 177.256 176.094 0.206 0.000 1.043 84 V CA -0.282 62.105 62.300 0.146 0.000 0.925 84 V CB 1.218 33.154 31.823 0.188 0.000 0.985 84 V HN 1.059 nan 8.190 nan 0.000 0.466 85 A N 6.282 129.179 122.820 0.129 0.000 2.425 85 A HA 0.742 5.062 4.320 -0.000 0.000 0.249 85 A C -0.509 177.197 177.584 0.204 0.000 1.084 85 A CA 0.037 52.125 52.037 0.084 0.000 0.781 85 A CB -0.060 18.945 19.000 0.007 0.000 1.019 85 A HN 1.142 nan 8.150 nan 0.000 0.490 86 F N -1.018 118.941 119.950 0.014 0.000 2.693 86 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 86 F C -0.659 175.151 175.800 0.017 0.000 1.129 86 F CA -0.700 57.313 58.000 0.021 0.000 0.948 86 F CB 1.238 40.255 39.000 0.030 0.000 1.315 86 F HN 0.380 nan 8.300 nan 0.000 0.447 87 T N 1.443 116.096 114.554 0.165 0.000 2.886 87 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 87 T C -0.670 174.151 174.700 0.202 0.000 1.012 87 T CA -0.825 61.312 62.100 0.062 0.000 0.982 87 T CB 1.622 70.503 68.868 0.022 0.000 1.018 87 T HN 0.652 nan 8.240 nan 0.000 0.451 88 R N 1.295 121.898 120.500 0.172 0.000 2.442 88 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 88 R C 0.987 177.350 176.300 0.105 0.000 1.069 88 R CA -0.377 55.827 56.100 0.173 0.000 1.022 88 R CB 0.515 30.905 30.300 0.151 0.000 0.976 88 R HN 0.768 nan 8.270 nan 0.000 0.443 89 G N 2.443 111.304 108.800 0.102 0.000 2.398 89 G HA2 0.021 3.981 3.960 -0.000 0.000 0.246 89 G HA3 0.021 3.981 3.960 -0.000 0.000 0.246 89 G C -0.219 174.710 174.900 0.049 0.000 1.289 89 G CA -0.610 44.528 45.100 0.063 0.000 0.869 89 G HN 0.697 nan 8.290 nan 0.000 0.543 90 D N 0.668 121.083 120.400 0.026 0.000 2.433 90 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 90 D C 1.267 177.574 176.300 0.011 0.000 1.226 90 D CA -0.675 53.336 54.000 0.018 0.000 1.015 90 D CB 0.646 41.450 40.800 0.007 0.000 1.091 90 D HN 0.351 nan 8.370 nan 0.000 0.527 91 E N -0.104 120.101 120.200 0.008 0.000 2.085 91 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 91 E C 1.939 178.533 176.600 -0.010 0.000 0.994 91 E CA 2.043 58.445 56.400 0.003 0.000 0.801 91 E CB -0.712 28.990 29.700 0.003 0.000 0.743 91 E HN 0.521 nan 8.360 nan 0.000 0.453 92 A N 0.203 123.014 122.820 -0.016 0.000 1.902 92 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 92 A C 2.194 179.754 177.584 -0.041 0.000 1.181 92 A CA 1.559 53.578 52.037 -0.029 0.000 0.623 92 A CB -0.758 18.224 19.000 -0.029 0.000 0.818 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 L N -0.657 120.545 121.223 -0.035 0.000 2.072 93 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 93 L C 2.512 179.357 176.870 -0.043 0.000 1.079 93 L CA 1.872 56.682 54.840 -0.050 0.000 0.752 93 L CB -0.500 41.536 42.059 -0.038 0.000 0.906 93 L HN 0.429 nan 8.230 nan 0.000 0.436 94 M N -1.166 118.424 119.600 -0.018 0.000 2.108 94 M HA -0.282 4.197 4.480 -0.000 0.000 0.261 94 M C 2.345 178.631 176.300 -0.023 0.000 1.066 94 M CA 2.150 57.444 55.300 -0.010 0.000 1.107 94 M CB -0.509 32.092 32.600 0.001 0.000 1.356 94 M HN 0.419 nan 8.290 nan 0.000 0.406 95 Q N 0.246 120.028 119.800 -0.029 0.000 2.119 95 Q HA -0.260 4.080 4.340 -0.000 0.000 0.201 95 Q C 2.031 177.996 176.000 -0.057 0.000 0.972 95 Q CA 1.659 57.443 55.803 -0.033 0.000 0.847 95 Q CB 0.013 28.733 28.738 -0.031 0.000 0.903 95 Q HN 0.402 nan 8.270 nan 0.000 0.433 96 Q N 0.125 119.876 119.800 -0.082 0.000 2.084 96 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 96 Q C 1.684 177.581 176.000 -0.172 0.000 0.978 96 Q CA 1.525 57.245 55.803 -0.140 0.000 0.844 96 Q CB 0.112 28.760 28.738 -0.150 0.000 0.898 96 Q HN 0.197 nan 8.270 nan 0.000 0.426 97 R N 0.529 120.969 120.500 -0.099 0.000 2.275 97 R HA 0.097 4.436 4.340 -0.000 0.000 0.199 97 R C -0.013 176.374 176.300 0.145 0.000 0.989 97 R CA 0.570 56.666 56.100 -0.007 0.000 1.016 97 R CB 0.059 30.319 30.300 -0.066 0.000 0.918 97 R HN 0.300 nan 8.270 nan 0.000 0.473 98 K N 0.330 120.764 120.400 0.056 0.000 3.239 98 K HA -0.118 4.202 4.320 -0.000 0.000 0.270 98 K C -0.338 176.272 176.600 0.018 0.000 1.049 98 K CA 0.701 57.025 56.287 0.063 0.000 0.769 98 K CB -2.065 30.525 32.500 0.149 0.000 1.305 98 K HN 0.199 nan 8.250 nan 0.000 0.469 99 V N -3.702 116.204 119.914 -0.013 0.000 3.102 99 V HA 0.486 4.605 4.120 -0.000 0.000 0.312 99 V C 1.101 177.136 176.094 -0.099 0.000 1.135 99 V CA -1.267 61.014 62.300 -0.031 0.000 1.022 99 V CB 2.008 33.848 31.823 0.028 0.000 1.056 99 V HN 0.212 nan 8.190 nan 0.000 0.436 100 M N 1.419 120.852 119.600 -0.278 0.000 2.506 100 M HA 0.464 4.944 4.480 -0.000 0.000 0.260 100 M C 0.834 176.976 176.300 -0.264 0.000 1.104 100 M CA 1.342 56.418 55.300 -0.373 0.000 1.112 100 M CB 0.410 32.601 32.600 -0.682 0.000 1.401 100 M HN 1.051 nan 8.290 nan 0.000 0.473 101 G N 1.065 109.756 108.800 -0.181 0.000 2.596 101 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 101 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 101 G C -1.910 173.112 174.900 0.203 0.000 1.513 101 G CA -0.903 44.268 45.100 0.118 0.000 0.851 101 G HN 0.241 nan 8.290 nan 0.000 0.548 102 L N -1.135 120.202 121.223 0.191 0.000 2.518 102 L HA 0.903 5.243 4.340 -0.000 0.000 0.257 102 L C -1.611 175.358 176.870 0.165 0.000 0.980 102 L CA -1.370 53.594 54.840 0.206 0.000 0.837 102 L CB 2.007 44.194 42.059 0.212 0.000 1.410 102 L HN 0.459 nan 8.230 nan 0.000 0.410 103 L N 1.536 122.847 121.223 0.146 0.000 2.333 103 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 103 L C -0.913 176.046 176.870 0.148 0.000 1.004 103 L CA -0.560 54.364 54.840 0.141 0.000 0.820 103 L CB 1.955 44.006 42.059 -0.013 0.000 1.247 103 L HN 0.680 nan 8.230 nan 0.000 0.416 104 C N 5.041 124.449 119.300 0.180 0.000 2.295 104 C HA 0.780 5.240 4.460 -0.000 0.000 0.331 104 C C 0.295 175.390 174.990 0.175 0.000 1.280 104 C CA -0.626 58.478 59.018 0.143 0.000 1.746 104 C CB 0.224 28.021 27.740 0.096 0.000 2.328 104 C HN 0.732 nan 8.230 nan 0.000 0.521 105 L N 1.909 123.220 121.223 0.146 0.000 2.503 105 L HA 0.756 5.096 4.340 -0.000 0.000 0.248 105 L C -1.316 175.610 176.870 0.094 0.000 1.126 105 L CA -0.772 54.155 54.840 0.144 0.000 0.929 105 L CB 1.379 43.547 42.059 0.183 0.000 1.544 105 L HN 0.499 nan 8.230 nan 0.000 0.404 106 Q N 0.289 120.118 119.800 0.047 0.000 2.423 106 Q HA 0.356 4.696 4.340 -0.000 0.000 0.278 106 Q C -1.700 174.191 176.000 -0.182 0.000 1.097 106 Q CA -0.930 54.859 55.803 -0.023 0.000 0.809 106 Q CB 2.595 31.308 28.738 -0.041 0.000 1.391 106 Q HN 0.778 nan 8.270 nan 0.000 0.428 107 D N 0.465 120.701 120.400 -0.275 0.000 2.398 107 D HA 0.106 4.745 4.640 -0.000 0.000 0.247 107 D C -1.909 173.945 176.300 -0.743 0.000 1.227 107 D CA -1.734 51.791 54.000 -0.791 0.000 0.980 107 D CB 0.235 40.748 40.800 -0.479 0.000 1.106 107 D HN 0.133 nan 8.370 nan 0.000 0.493 108 P HA -0.019 nan 4.420 nan 0.000 0.226 108 P C 0.011 176.695 177.300 -1.027 0.000 1.146 108 P CA 1.070 63.553 63.100 -1.028 0.000 0.773 108 P CB -0.125 30.803 31.700 -1.287 0.000 0.772 109 F N -2.697 117.157 119.950 -0.159 0.000 2.735 109 F HA 0.477 5.004 4.527 -0.000 0.000 0.304 109 F C 1.523 177.291 175.800 -0.053 0.000 1.119 109 F CA -0.035 57.918 58.000 -0.079 0.000 1.280 109 F CB 0.075 39.046 39.000 -0.048 0.000 0.994 109 F HN -0.088 nan 8.300 nan 0.000 0.520 110 G N 0.980 109.782 108.800 0.003 0.000 2.175 110 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 110 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 110 G C -0.199 174.722 174.900 0.036 0.000 0.982 110 G CA -0.273 44.837 45.100 0.017 0.000 0.641 110 G HN 0.264 nan 8.290 nan 0.000 0.527 111 L N 2.423 123.678 121.223 0.054 0.000 2.315 111 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 111 L C -1.985 174.926 176.870 0.068 0.000 1.089 111 L CA -2.259 52.623 54.840 0.070 0.000 0.833 111 L CB 0.462 42.593 42.059 0.120 0.000 1.170 111 L HN -0.096 nan 8.230 nan 0.000 0.442 112 P HA 0.194 nan 4.420 nan 0.000 0.267 112 P C -1.122 176.266 177.300 0.146 0.000 1.205 112 P CA 0.244 63.406 63.100 0.104 0.000 0.765 112 P CB 0.559 32.331 31.700 0.121 0.000 0.828 113 L N 3.203 124.513 121.223 0.145 0.000 2.362 113 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 113 L C 0.350 177.312 176.870 0.153 0.000 1.002 113 L CA -0.589 54.355 54.840 0.173 0.000 0.818 113 L CB 2.131 44.310 42.059 0.200 0.000 1.298 113 L HN 0.257 nan 8.230 nan 0.000 0.420 114 E N 3.626 123.920 120.200 0.156 0.000 2.216 114 E HA 0.470 4.819 4.350 -0.000 0.000 0.260 114 E C -1.143 175.572 176.600 0.193 0.000 0.880 114 E CA -0.415 56.084 56.400 0.165 0.000 0.765 114 E CB 2.582 32.398 29.700 0.193 0.000 1.174 114 E HN 0.413 nan 8.360 nan 0.000 0.417 115 I N 4.309 124.975 120.570 0.160 0.000 2.342 115 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 115 I C -0.488 175.751 176.117 0.204 0.000 1.010 115 I CA -0.660 60.709 61.300 0.114 0.000 1.308 115 I CB 0.045 38.049 38.000 0.007 0.000 1.400 115 I HN 0.519 nan 8.210 nan 0.000 0.488 116 Y N 6.379 126.721 120.300 0.070 0.000 2.669 116 Y HA 0.772 5.322 4.550 -0.000 0.000 0.335 116 Y C -1.266 174.747 175.900 0.188 0.000 1.116 116 Y CA -1.608 56.571 58.100 0.132 0.000 1.081 116 Y CB 1.185 39.732 38.460 0.145 0.000 1.297 116 Y HN 0.515 nan 8.280 nan 0.000 0.484 117 Y N -1.344 119.015 120.300 0.098 0.000 2.625 117 Y HA 0.685 5.235 4.550 -0.000 0.000 0.338 117 Y C 0.149 176.157 175.900 0.180 0.000 1.123 117 Y CA -1.604 56.496 58.100 0.000 0.000 1.046 117 Y CB 1.680 40.116 38.460 -0.039 0.000 1.299 117 Y HN 1.442 nan 8.280 nan 0.000 0.464 118 G N 2.310 111.087 108.800 -0.038 0.000 2.324 118 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.292 118 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.292 118 G C -2.740 172.155 174.900 -0.009 0.000 1.079 118 G CA -0.362 44.664 45.100 -0.122 0.000 1.026 118 G HN 0.663 nan 8.290 nan 0.000 0.506 119 P HA 0.508 nan 4.420 nan 0.000 0.274 119 P C 0.311 177.646 177.300 0.059 0.000 1.231 119 P CA 0.305 63.470 63.100 0.109 0.000 0.790 119 P CB 1.130 32.945 31.700 0.192 0.000 0.951 120 A N 2.726 125.568 122.820 0.037 0.000 2.401 120 A HA 0.262 4.582 4.320 -0.000 0.000 0.259 120 A C 0.238 177.852 177.584 0.049 0.000 1.103 120 A CA -0.149 51.922 52.037 0.057 0.000 0.789 120 A CB -0.199 18.843 19.000 0.071 0.000 1.035 120 A HN 0.553 nan 8.150 nan 0.000 0.491 121 E N 0.831 121.080 120.200 0.082 0.000 2.244 121 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 121 E C -0.779 175.875 176.600 0.090 0.000 0.914 121 E CA -0.576 55.852 56.400 0.046 0.000 0.794 121 E CB 2.059 31.830 29.700 0.118 0.000 1.210 121 E HN 0.649 nan 8.360 nan 0.000 0.414 122 I N -0.451 120.101 120.570 -0.029 0.000 2.925 122 I HA 0.283 4.453 4.170 -0.000 0.000 0.296 122 I C -0.246 175.822 176.117 -0.081 0.000 1.413 122 I CA -0.502 60.804 61.300 0.010 0.000 0.932 122 I CB 0.003 37.943 38.000 -0.101 0.000 1.873 122 I HN 0.443 nan 8.210 nan 0.000 0.619 123 F N 2.362 122.366 119.950 0.090 0.000 2.408 123 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 123 F C 2.670 178.515 175.800 0.075 0.000 1.090 123 F CA 1.373 59.420 58.000 0.078 0.000 1.427 123 F CB -0.249 38.809 39.000 0.097 0.000 1.070 123 F HN 0.620 nan 8.300 nan 0.000 0.549 124 H N -0.665 118.527 119.070 0.202 0.000 2.555 124 H HA 0.132 4.688 4.556 -0.000 0.000 0.269 124 H C -0.153 175.231 175.328 0.094 0.000 0.988 124 H CA 0.693 56.820 56.048 0.131 0.000 1.178 124 H CB -0.465 29.356 29.762 0.099 0.000 1.373 124 H HN 0.318 nan 8.280 nan 0.000 0.588 125 E N 3.074 123.056 120.200 -0.363 0.000 3.167 125 E HA 0.235 4.585 4.350 -0.000 0.000 0.212 125 E C -2.547 173.997 176.600 -0.092 0.000 1.143 125 E CA -2.131 54.132 56.400 -0.228 0.000 1.002 125 E CB 1.411 30.918 29.700 -0.322 0.000 1.315 125 E HN 0.370 nan 8.360 nan 0.000 0.422 126 P HA -0.128 nan 4.420 nan 0.000 0.265 126 P C -0.108 177.234 177.300 0.070 0.000 1.187 126 P CA -0.051 63.079 63.100 0.051 0.000 0.766 126 P CB 0.420 32.168 31.700 0.080 0.000 0.820 127 F N 4.410 124.345 119.950 -0.025 0.000 2.608 127 F HA 0.157 4.684 4.527 -0.000 0.000 0.380 127 F C -0.303 175.517 175.800 0.034 0.000 1.083 127 F CA 0.029 58.033 58.000 0.008 0.000 1.266 127 F CB 0.090 39.106 39.000 0.027 0.000 1.076 127 F HN 0.172 nan 8.300 nan 0.000 0.574 128 L N 9.750 130.500 121.223 -0.789 0.000 2.446 128 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 128 L C -2.549 173.821 176.870 -0.833 0.000 0.975 128 L CA -2.231 52.217 54.840 -0.653 0.000 0.848 128 L CB 1.299 43.193 42.059 -0.274 0.000 1.225 128 L HN 0.415 nan 8.230 nan 0.000 0.410 129 P HA 0.179 nan 4.420 nan 0.000 0.272 129 P C -0.214 177.003 177.300 -0.138 0.000 1.223 129 P CA -0.106 62.781 63.100 -0.355 0.000 0.784 129 P CB 1.010 32.676 31.700 -0.056 0.000 0.923 130 S N -0.119 115.572 115.700 -0.016 0.000 2.558 130 S HA 0.291 4.761 4.470 -0.000 0.000 0.217 130 S C 0.844 175.433 174.600 -0.018 0.000 0.975 130 S CA 0.275 58.469 58.200 -0.010 0.000 0.912 130 S CB -0.032 63.184 63.200 0.027 0.000 0.776 130 S HN 0.769 nan 8.310 nan 0.000 0.526 131 A N 1.519 124.341 122.820 0.003 0.000 2.566 131 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 131 A C -3.182 174.391 177.584 -0.017 0.000 1.112 131 A CA -1.975 50.051 52.037 -0.018 0.000 0.707 131 A CB 0.479 19.472 19.000 -0.012 0.000 1.302 131 A HN -0.057 nan 8.150 nan 0.000 0.409 132 P HA 0.292 nan 4.420 nan 0.000 0.263 132 P C -0.939 176.344 177.300 -0.028 0.000 1.247 132 P CA 0.455 63.494 63.100 -0.101 0.000 0.876 132 P CB 0.467 32.013 31.700 -0.257 0.000 0.928 133 V N 3.186 123.109 119.914 0.015 0.000 2.711 133 V HA 0.176 4.296 4.120 -0.000 0.000 0.304 133 V C 1.282 177.380 176.094 0.006 0.000 1.097 133 V CA -0.100 62.216 62.300 0.026 0.000 0.906 133 V CB 1.983 33.814 31.823 0.014 0.000 1.015 133 V HN 0.473 nan 8.190 nan 0.000 0.427 134 S N 4.550 120.252 115.700 0.004 0.000 2.442 134 S HA 0.370 4.840 4.470 -0.000 0.000 0.236 134 S C 0.874 175.497 174.600 0.039 0.000 1.007 134 S CA 0.838 59.054 58.200 0.027 0.000 0.965 134 S CB -0.153 63.069 63.200 0.037 0.000 0.773 134 S HN 2.356 nan 8.310 nan 0.000 0.504 135 G N -0.597 108.158 108.800 -0.076 0.000 2.350 135 G HA2 0.381 4.340 3.960 -0.000 0.000 0.304 135 G HA3 0.381 4.340 3.960 -0.000 0.000 0.304 135 G C -1.397 173.269 174.900 -0.390 0.000 1.421 135 G CA -1.144 43.906 45.100 -0.084 0.000 0.934 135 G HN 0.176 nan 8.290 nan 0.000 0.632 136 F N -0.515 119.416 119.950 -0.031 0.000 2.507 136 F HA 0.620 5.146 4.527 -0.000 0.000 0.327 136 F C 0.705 176.466 175.800 -0.065 0.000 1.068 136 F CA -0.935 57.018 58.000 -0.078 0.000 0.965 136 F CB 2.426 41.337 39.000 -0.149 0.000 1.192 136 F HN 0.257 nan 8.300 nan 0.000 0.476 137 V N 2.297 122.285 119.914 0.124 0.000 2.353 137 V HA 0.275 4.395 4.120 -0.000 0.000 0.264 137 V C 0.301 176.424 176.094 0.049 0.000 1.049 137 V CA 0.171 62.508 62.300 0.061 0.000 0.896 137 V CB 0.169 32.009 31.823 0.028 0.000 1.025 137 V HN 1.070 nan 8.190 nan 0.000 0.475 138 T N 1.845 116.418 114.554 0.031 0.000 2.614 138 T HA 0.663 5.012 4.350 -0.000 0.000 0.163 138 T C 1.175 175.881 174.700 0.010 0.000 0.806 138 T CA 0.680 62.787 62.100 0.011 0.000 1.020 138 T CB -0.011 68.848 68.868 -0.014 0.000 2.539 138 T HN 1.313 nan 8.240 nan 0.000 0.380 139 G N 1.576 110.383 108.800 0.011 0.000 2.614 139 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.303 139 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.303 139 G C 0.500 175.408 174.900 0.012 0.000 1.270 139 G CA 1.109 46.221 45.100 0.020 0.000 0.988 139 G HN 0.869 nan 8.290 nan 0.000 0.551 140 D N 0.310 120.715 120.400 0.008 0.000 2.265 140 D HA -0.022 4.617 4.640 -0.000 0.000 0.208 140 D C 2.495 178.787 176.300 -0.013 0.000 0.977 140 D CA 1.819 55.816 54.000 -0.005 0.000 0.871 140 D CB -0.073 40.721 40.800 -0.010 0.000 0.925 140 D HN 0.545 nan 8.370 nan 0.000 0.485 141 Q N -0.603 119.192 119.800 -0.008 0.000 2.444 141 Q HA 0.238 4.578 4.340 -0.000 0.000 0.206 141 Q C 1.006 177.011 176.000 0.009 0.000 0.948 141 Q CA 0.255 56.053 55.803 -0.007 0.000 0.946 141 Q CB 0.548 29.280 28.738 -0.011 0.000 1.027 141 Q HN 0.308 nan 8.270 nan 0.000 0.513 142 G N 1.227 110.034 108.800 0.011 0.000 2.741 142 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 142 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 142 G C 0.204 175.120 174.900 0.027 0.000 1.364 142 G CA -0.206 44.908 45.100 0.025 0.000 0.866 142 G HN 0.233 nan 8.290 nan 0.000 0.555 143 I N 1.207 121.800 120.570 0.038 0.000 2.493 143 I HA 0.410 4.580 4.170 -0.000 0.000 0.254 143 I C 1.756 177.898 176.117 0.041 0.000 1.160 143 I CA 3.132 64.445 61.300 0.022 0.000 1.445 143 I CB -0.545 37.471 38.000 0.027 0.000 1.086 143 I HN 2.050 nan 8.210 nan 0.000 0.433 144 G N -1.102 107.749 108.800 0.084 0.000 2.491 144 G HA2 0.159 4.119 3.960 -0.000 0.000 0.183 144 G HA3 0.159 4.119 3.960 -0.000 0.000 0.183 144 G C -1.021 173.985 174.900 0.178 0.000 1.221 144 G CA -0.129 45.022 45.100 0.084 0.000 0.996 144 G HN 0.598 nan 8.290 nan 0.000 0.474 145 H N -1.021 118.150 119.070 0.170 0.000 2.960 145 H HA 0.815 5.371 4.556 -0.000 0.000 0.338 145 H C -1.416 174.104 175.328 0.320 0.000 1.261 145 H CA -0.675 55.471 56.048 0.163 0.000 1.136 145 H CB 2.175 31.974 29.762 0.061 0.000 1.875 145 H HN 1.284 nan 8.280 nan 0.000 0.550 146 F N -0.856 119.292 119.950 0.330 0.000 2.645 146 F HA 0.581 5.108 4.527 -0.000 0.000 0.310 146 F C -2.075 173.766 175.800 0.068 0.000 1.102 146 F CA -1.185 56.926 58.000 0.184 0.000 0.952 146 F CB 1.256 40.354 39.000 0.163 0.000 1.326 146 F HN 0.280 nan 8.300 nan 0.000 0.456 147 V N 2.918 122.899 119.914 0.112 0.000 2.364 147 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 147 V C -0.223 175.961 176.094 0.151 0.000 1.036 147 V CA -0.472 61.814 62.300 -0.024 0.000 0.880 147 V CB 0.938 32.761 31.823 0.000 0.000 0.991 147 V HN 0.740 nan 8.190 nan 0.000 0.460 148 R N 4.602 125.090 120.500 -0.020 0.000 2.216 148 R HA 0.371 4.710 4.340 -0.000 0.000 0.332 148 R C -0.645 175.626 176.300 -0.048 0.000 1.056 148 R CA -0.124 56.018 56.100 0.070 0.000 0.901 148 R CB 0.008 30.279 30.300 -0.049 0.000 1.039 148 R HN 0.710 nan 8.270 nan 0.000 0.456 149 C N 5.403 124.723 119.300 0.033 0.000 2.593 149 C HA 0.569 5.029 4.460 -0.000 0.000 0.409 149 C C 0.094 175.006 174.990 -0.130 0.000 1.304 149 C CA -0.573 58.423 59.018 -0.037 0.000 2.007 149 C CB -0.278 27.512 27.740 0.085 0.000 2.614 149 C HN 0.658 nan 8.230 nan 0.000 0.585 150 V N 2.248 122.004 119.914 -0.264 0.000 2.971 150 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 150 V C -2.358 173.431 176.094 -0.508 0.000 1.130 150 V CA -1.463 60.531 62.300 -0.511 0.000 0.964 150 V CB 1.994 33.521 31.823 -0.494 0.000 1.029 150 V HN 0.591 nan 8.190 nan 0.000 0.427 151 P HA 0.193 nan 4.420 nan 0.000 0.240 151 P C -0.228 176.895 177.300 -0.296 0.000 1.190 151 P CA 0.897 63.760 63.100 -0.396 0.000 0.781 151 P CB 0.389 31.891 31.700 -0.330 0.000 0.931 152 D N -0.845 119.334 120.400 -0.369 0.000 2.336 152 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 152 D C 0.633 176.887 176.300 -0.076 0.000 1.326 152 D CA -0.140 53.794 54.000 -0.110 0.000 0.973 152 D CB 0.826 41.678 40.800 0.087 0.000 1.255 152 D HN -0.309 nan 8.370 nan 0.000 0.558 153 T N 1.141 115.612 114.554 -0.137 0.000 2.746 153 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 153 T C 1.888 176.495 174.700 -0.154 0.000 1.039 153 T CA 1.587 63.568 62.100 -0.199 0.000 1.142 153 T CB 0.128 68.820 68.868 -0.293 0.000 0.866 153 T HN 0.509 nan 8.240 nan 0.000 0.444 154 A N 1.722 124.490 122.820 -0.088 0.000 1.883 154 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 154 A C 2.230 179.830 177.584 0.026 0.000 1.186 154 A CA 2.053 54.066 52.037 -0.040 0.000 0.624 154 A CB -0.576 18.420 19.000 -0.007 0.000 0.822 154 A HN 0.489 nan 8.150 nan 0.000 0.444 155 K N -0.419 120.032 120.400 0.085 0.000 2.057 155 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 155 K C 2.137 178.838 176.600 0.168 0.000 1.049 155 K CA 1.237 57.599 56.287 0.126 0.000 0.931 155 K CB -0.327 32.284 32.500 0.185 0.000 0.714 155 K HN 0.366 nan 8.250 nan 0.000 0.440 156 A N 1.138 124.113 122.820 0.259 0.000 1.898 156 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 156 A C 2.126 179.884 177.584 0.291 0.000 1.181 156 A CA 1.340 53.586 52.037 0.349 0.000 0.620 156 A CB -0.385 18.808 19.000 0.322 0.000 0.819 156 A HN 0.285 nan 8.150 nan 0.000 0.442 157 M N -0.356 119.306 119.600 0.103 0.000 2.117 157 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 157 M C 2.504 178.867 176.300 0.106 0.000 1.065 157 M CA 1.605 56.941 55.300 0.060 0.000 1.114 157 M CB -1.388 31.179 32.600 -0.055 0.000 1.361 157 M HN 0.504 nan 8.290 nan 0.000 0.408 158 A N -0.517 122.360 122.820 0.096 0.000 1.902 158 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 158 A C 2.110 179.743 177.584 0.082 0.000 1.181 158 A CA 1.420 53.501 52.037 0.074 0.000 0.623 158 A CB -1.024 18.011 19.000 0.059 0.000 0.818 158 A HN 0.458 nan 8.150 nan 0.000 0.443 159 F N -0.935 118.991 119.950 -0.040 0.000 2.084 159 F HA -0.149 4.377 4.527 -0.000 0.000 0.296 159 F C 2.156 177.868 175.800 -0.147 0.000 1.111 159 F CA 1.803 59.722 58.000 -0.135 0.000 1.224 159 F CB -0.366 38.486 39.000 -0.246 0.000 0.991 159 F HN 0.265 nan 8.300 nan 0.000 0.471 160 Y N 0.704 121.047 120.300 0.072 0.000 2.242 160 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 160 Y C 2.869 178.773 175.900 0.008 0.000 1.137 160 Y CA 2.003 60.080 58.100 -0.038 0.000 1.181 160 Y CB -0.991 37.398 38.460 -0.117 0.000 0.989 160 Y HN 0.271 nan 8.280 nan 0.000 0.527 161 T N -2.995 111.629 114.554 0.117 0.000 2.866 161 T HA -0.053 4.297 4.350 -0.000 0.000 0.250 161 T C 1.585 176.275 174.700 -0.017 0.000 1.033 161 T CA 1.139 63.281 62.100 0.069 0.000 1.145 161 T CB -0.363 68.536 68.868 0.053 0.000 0.866 161 T HN 0.306 nan 8.240 nan 0.000 0.434 162 E N 0.812 120.985 120.200 -0.044 0.000 2.107 162 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 162 E C 2.316 178.836 176.600 -0.133 0.000 0.982 162 E CA 0.900 57.258 56.400 -0.069 0.000 0.809 162 E CB -0.071 29.604 29.700 -0.042 0.000 0.756 162 E HN 0.362 nan 8.360 nan 0.000 0.459 163 V N 0.851 120.617 119.914 -0.246 0.000 2.436 163 V HA -0.090 4.030 4.120 -0.000 0.000 0.240 163 V C 2.050 177.942 176.094 -0.336 0.000 1.040 163 V CA 0.962 63.053 62.300 -0.348 0.000 1.052 163 V CB -0.169 31.288 31.823 -0.610 0.000 0.707 163 V HN 0.201 nan 8.190 nan 0.000 0.469 164 L N 0.413 121.416 121.223 -0.367 0.000 2.509 164 L HA 0.311 4.651 4.340 -0.000 0.000 0.222 164 L C 1.730 178.534 176.870 -0.109 0.000 1.123 164 L CA 0.977 55.706 54.840 -0.185 0.000 0.856 164 L CB -0.298 41.750 42.059 -0.020 0.000 0.985 164 L HN 0.630 nan 8.230 nan 0.000 0.456 165 G N -0.173 108.578 108.800 -0.081 0.000 2.141 165 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 165 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 165 G C 0.166 174.978 174.900 -0.146 0.000 0.982 165 G CA -0.408 44.619 45.100 -0.122 0.000 0.662 165 G HN 0.154 nan 8.290 nan 0.000 0.527 166 F N -0.432 119.456 119.950 -0.103 0.000 2.485 166 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 166 F C 1.009 176.690 175.800 -0.199 0.000 1.203 166 F CA -0.072 57.847 58.000 -0.136 0.000 1.295 166 F CB 1.145 40.104 39.000 -0.069 0.000 1.191 166 F HN 0.006 nan 8.300 nan 0.000 0.588 167 V N 2.820 122.618 119.914 -0.194 0.000 2.709 167 V HA 0.250 4.370 4.120 -0.000 0.000 0.308 167 V C -0.750 175.143 176.094 -0.335 0.000 1.062 167 V CA -1.049 61.056 62.300 -0.325 0.000 0.901 167 V CB 1.904 33.414 31.823 -0.521 0.000 1.003 167 V HN 0.501 nan 8.190 nan 0.000 0.425 168 L N 3.596 124.771 121.223 -0.080 0.000 2.462 168 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 168 L C 1.175 178.129 176.870 0.140 0.000 1.166 168 L CA 1.189 56.053 54.840 0.040 0.000 0.880 168 L CB 1.282 43.407 42.059 0.111 0.000 1.142 168 L HN 0.770 nan 8.230 nan 0.000 0.473 169 S N 2.225 118.016 115.700 0.152 0.000 2.398 169 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 169 S C -0.430 174.481 174.600 0.518 0.000 1.046 169 S CA 0.725 59.041 58.200 0.194 0.000 0.953 169 S CB -0.102 62.839 63.200 -0.431 0.000 0.856 169 S HN 0.948 nan 8.310 nan 0.000 0.506 170 D N -1.363 119.248 120.400 0.351 0.000 2.738 170 D HA 0.433 5.073 4.640 -0.000 0.000 0.308 170 D C -1.389 175.074 176.300 0.271 0.000 1.311 170 D CA -0.632 53.569 54.000 0.336 0.000 0.799 170 D CB 0.380 41.459 40.800 0.466 0.000 1.332 170 D HN 0.106 nan 8.370 nan 0.000 0.441 171 I N -0.217 120.469 120.570 0.193 0.000 2.582 171 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 171 I C -0.806 175.434 176.117 0.205 0.000 1.066 171 I CA -0.960 60.399 61.300 0.099 0.000 1.053 171 I CB 1.941 39.837 38.000 -0.173 0.000 1.241 171 I HN 0.289 nan 8.210 nan 0.000 0.421 172 I N 4.318 125.049 120.570 0.268 0.000 2.436 172 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 172 I C -0.867 175.346 176.117 0.159 0.000 1.010 172 I CA -0.716 60.718 61.300 0.223 0.000 1.098 172 I CB 1.895 40.022 38.000 0.211 0.000 1.266 172 I HN 0.422 nan 8.210 nan 0.000 0.434 173 D N 8.032 128.503 120.400 0.118 0.000 2.393 173 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 173 D C 0.026 176.394 176.300 0.112 0.000 1.192 173 D CA 0.095 54.152 54.000 0.094 0.000 0.882 173 D CB 1.291 42.133 40.800 0.069 0.000 1.038 173 D HN 0.319 nan 8.370 nan 0.000 0.499 174 I N 2.379 123.030 120.570 0.134 0.000 2.337 174 I HA -0.020 4.150 4.170 -0.000 0.000 0.291 174 I C 0.786 176.978 176.117 0.125 0.000 1.046 174 I CA -0.482 60.910 61.300 0.152 0.000 1.324 174 I CB 0.705 38.846 38.000 0.235 0.000 1.409 174 I HN 0.044 nan 8.210 nan 0.000 0.494 175 Q N 5.979 125.834 119.800 0.091 0.000 2.289 175 Q HA 0.107 4.447 4.340 -0.000 0.000 0.273 175 Q C 0.404 176.439 176.000 0.059 0.000 1.029 175 Q CA 0.712 56.556 55.803 0.069 0.000 0.896 175 Q CB 0.914 29.686 28.738 0.056 0.000 1.182 175 Q HN 0.556 nan 8.270 nan 0.000 0.385 176 M N 1.441 121.075 119.600 0.058 0.000 2.653 176 M HA 0.344 4.824 4.480 -0.000 0.000 0.259 176 M C 0.737 177.055 176.300 0.029 0.000 1.244 176 M CA 0.817 56.143 55.300 0.043 0.000 1.163 176 M CB 0.197 32.836 32.600 0.065 0.000 1.309 176 M HN 0.618 nan 8.290 nan 0.000 0.509 177 G N -0.038 108.782 108.800 0.033 0.000 2.870 177 G HA2 0.475 4.434 3.960 -0.000 0.000 0.299 177 G HA3 0.475 4.434 3.960 -0.000 0.000 0.299 177 G C -2.459 172.458 174.900 0.027 0.000 1.324 177 G CA -0.401 44.714 45.100 0.026 0.000 0.808 177 G HN -0.094 nan 8.290 nan 0.000 0.535 178 P HA 0.018 nan 4.420 nan 0.000 0.219 178 P C 0.410 177.725 177.300 0.025 0.000 1.150 178 P CA 1.275 64.389 63.100 0.023 0.000 0.814 178 P CB 0.549 32.261 31.700 0.019 0.000 0.787 179 E N -0.450 119.765 120.200 0.025 0.000 2.968 179 E HA 0.130 4.480 4.350 -0.000 0.000 0.202 179 E C -0.399 176.218 176.600 0.028 0.000 0.979 179 E CA -0.045 56.370 56.400 0.025 0.000 1.192 179 E CB 0.815 30.528 29.700 0.021 0.000 1.059 179 E HN 0.214 nan 8.360 nan 0.000 0.470 180 T N -1.034 113.540 114.554 0.033 0.000 2.881 180 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 180 T C -0.254 174.476 174.700 0.050 0.000 1.000 180 T CA -0.847 61.277 62.100 0.039 0.000 0.978 180 T CB 1.811 70.702 68.868 0.038 0.000 0.997 180 T HN 0.012 nan 8.240 nan 0.000 0.443 181 S N 1.204 116.937 115.700 0.055 0.000 2.569 181 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 181 S C -1.050 173.595 174.600 0.074 0.000 1.111 181 S CA -0.859 57.383 58.200 0.070 0.000 0.887 181 S CB 1.732 64.970 63.200 0.064 0.000 1.095 181 S HN 0.769 nan 8.310 nan 0.000 0.476 182 V N 3.111 123.085 119.914 0.099 0.000 2.384 182 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 182 V C -2.352 173.768 176.094 0.043 0.000 1.020 182 V CA -1.967 60.375 62.300 0.070 0.000 0.850 182 V CB 1.705 33.596 31.823 0.114 0.000 0.987 182 V HN 0.845 nan 8.190 nan 0.000 0.436 183 P HA 0.288 nan 4.420 nan 0.000 0.273 183 P C -0.385 176.945 177.300 0.050 0.000 1.428 183 P CA 0.016 63.144 63.100 0.046 0.000 0.995 183 P CB 0.855 32.610 31.700 0.091 0.000 1.286 184 A N 4.637 127.441 122.820 -0.028 0.000 2.366 184 A HA 0.268 4.587 4.320 -0.000 0.000 0.272 184 A C -0.043 177.414 177.584 -0.213 0.000 1.135 184 A CA -0.367 51.542 52.037 -0.213 0.000 0.804 184 A CB -0.162 18.643 19.000 -0.325 0.000 1.064 184 A HN 0.547 nan 8.150 nan 0.000 0.499 185 H N 2.050 120.846 119.070 -0.457 0.000 2.541 185 H HA 0.337 4.893 4.556 -0.000 0.000 0.316 185 H C -1.358 173.671 175.328 -0.499 0.000 1.043 185 H CA -0.120 55.759 56.048 -0.282 0.000 1.232 185 H CB 0.963 30.612 29.762 -0.189 0.000 1.406 185 H HN 0.575 nan 8.280 nan 0.000 0.469 186 F N 3.897 123.785 119.950 -0.104 0.000 2.405 186 F HA 0.287 4.814 4.527 -0.000 0.000 0.355 186 F C 0.146 175.868 175.800 -0.129 0.000 1.121 186 F CA -0.614 57.264 58.000 -0.204 0.000 1.112 186 F CB 0.842 39.670 39.000 -0.287 0.000 1.126 186 F HN 0.206 nan 8.300 nan 0.000 0.481 187 L N 4.484 125.693 121.223 -0.022 0.000 2.346 187 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 187 L C -0.186 176.736 176.870 0.087 0.000 1.006 187 L CA -0.954 53.873 54.840 -0.022 0.000 0.817 187 L CB 1.734 43.731 42.059 -0.103 0.000 1.272 187 L HN 0.631 nan 8.230 nan 0.000 0.421 188 H N 0.824 119.909 119.070 0.024 0.000 2.670 188 H HA 0.474 5.029 4.556 -0.000 0.000 0.361 188 H C -0.218 175.099 175.328 -0.017 0.000 1.169 188 H CA -0.956 55.079 56.048 -0.022 0.000 1.198 188 H CB 2.227 31.852 29.762 -0.228 0.000 1.700 188 H HN 0.848 nan 8.280 nan 0.000 0.542 189 C N 1.046 120.341 119.300 -0.009 0.000 3.722 189 C HA 0.398 4.858 4.460 -0.000 0.000 0.279 189 C C -0.338 174.585 174.990 -0.111 0.000 1.819 189 C CA -0.037 58.830 59.018 -0.251 0.000 1.744 189 C CB -1.752 25.548 27.740 -0.734 0.000 3.247 189 C HN 0.958 nan 8.230 nan 0.000 0.549 190 N N -0.736 117.963 118.700 -0.002 0.000 3.496 190 N HA 0.388 5.128 4.740 -0.000 0.000 0.331 190 N C 0.870 176.337 175.510 -0.071 0.000 1.532 190 N CA 0.109 53.137 53.050 -0.036 0.000 0.863 190 N CB -0.181 38.273 38.487 -0.054 0.000 1.927 190 N HN -0.027 nan 8.380 nan 0.000 0.529 191 G N -0.985 107.763 108.800 -0.087 0.000 2.470 191 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 191 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 191 G C 0.373 175.187 174.900 -0.143 0.000 1.121 191 G CA 0.350 45.376 45.100 -0.124 0.000 0.766 191 G HN 0.632 nan 8.290 nan 0.000 0.553 192 R N 0.611 121.053 120.500 -0.095 0.000 2.458 192 R HA -0.002 4.338 4.340 -0.000 0.000 0.303 192 R C 1.562 177.789 176.300 -0.121 0.000 1.013 192 R CA -0.276 55.774 56.100 -0.083 0.000 1.026 192 R CB -0.016 30.264 30.300 -0.034 0.000 0.948 192 R HN 0.408 nan 8.270 nan 0.000 0.417 193 H N 4.498 123.423 119.070 -0.242 0.000 2.325 193 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 193 H C -0.332 174.946 175.328 -0.082 0.000 1.106 193 H CA 2.233 58.103 56.048 -0.296 0.000 1.247 193 H CB 0.234 29.852 29.762 -0.240 0.000 1.359 193 H HN 0.746 nan 8.280 nan 0.000 0.488 194 H N -3.310 115.763 119.070 0.006 0.000 2.894 194 H HA 0.293 4.849 4.556 -0.000 0.000 0.367 194 H C -0.237 175.097 175.328 0.011 0.000 1.144 194 H CA -0.234 55.804 56.048 -0.016 0.000 1.180 194 H CB 1.593 31.387 29.762 0.053 0.000 1.758 194 H HN -0.079 nan 8.280 nan 0.000 0.541 195 T N 2.292 116.919 114.554 0.121 0.000 3.018 195 T HA 0.318 4.668 4.350 -0.000 0.000 0.246 195 T C 0.801 175.461 174.700 -0.066 0.000 1.026 195 T CA 0.459 62.631 62.100 0.120 0.000 1.081 195 T CB 0.296 69.298 68.868 0.224 0.000 0.970 195 T HN 0.484 nan 8.240 nan 0.000 0.475 196 I N 1.093 121.525 120.570 -0.229 0.000 2.569 196 I HA 0.627 4.797 4.170 -0.000 0.000 0.290 196 I C -1.071 174.749 176.117 -0.496 0.000 1.088 196 I CA -1.214 59.711 61.300 -0.626 0.000 1.047 196 I CB 2.142 39.513 38.000 -1.048 0.000 1.237 196 I HN 0.025 nan 8.210 nan 0.000 0.421 197 A N 7.245 129.750 122.820 -0.526 0.000 2.337 197 A HA 0.876 5.196 4.320 -0.000 0.000 0.329 197 A C -0.997 176.227 177.584 -0.600 0.000 1.146 197 A CA -0.508 51.133 52.037 -0.659 0.000 0.800 197 A CB 1.117 19.569 19.000 -0.912 0.000 1.220 197 A HN 0.673 nan 8.150 nan 0.000 0.472 198 L N 1.674 122.556 121.223 -0.569 0.000 2.307 198 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 198 L C 0.219 176.801 176.870 -0.480 0.000 1.023 198 L CA -0.331 54.231 54.840 -0.463 0.000 0.810 198 L CB 1.748 43.573 42.059 -0.391 0.000 1.231 198 L HN 0.842 nan 8.230 nan 0.000 0.423 199 A N 2.463 124.971 122.820 -0.520 0.000 2.517 199 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 199 A C -0.442 176.776 177.584 -0.610 0.000 1.050 199 A CA -0.482 51.131 52.037 -0.707 0.000 0.694 199 A CB 1.668 19.873 19.000 -1.325 0.000 1.277 199 A HN 0.737 nan 8.150 nan 0.000 0.400 200 A N 2.349 124.902 122.820 -0.444 0.000 3.091 200 A HA 0.585 4.905 4.320 -0.000 0.000 0.264 200 A C -0.328 177.195 177.584 -0.103 0.000 1.673 200 A CA -0.112 51.775 52.037 -0.250 0.000 1.362 200 A CB -1.063 17.840 19.000 -0.161 0.000 1.137 200 A HN 0.604 nan 8.150 nan 0.000 0.617 201 F N 1.443 121.365 119.950 -0.046 0.000 2.375 201 F HA 0.340 4.867 4.527 -0.000 0.000 0.333 201 F C -1.071 174.729 175.800 -0.000 0.000 1.104 201 F CA -2.089 55.907 58.000 -0.007 0.000 1.149 201 F CB 1.380 40.402 39.000 0.037 0.000 1.190 201 F HN 0.339 nan 8.300 nan 0.000 0.533 202 P HA 0.161 nan 4.420 nan 0.000 0.214 202 P C -0.851 176.506 177.300 0.094 0.000 1.807 202 P CA 0.323 63.490 63.100 0.112 0.000 0.921 202 P CB -0.626 31.120 31.700 0.077 0.000 1.835 203 I N -2.178 118.467 120.570 0.126 0.000 2.693 203 I HA 0.593 4.762 4.170 -0.000 0.000 0.303 203 I C -2.098 174.070 176.117 0.085 0.000 1.025 203 I CA -3.106 58.251 61.300 0.095 0.000 1.086 203 I CB 2.173 40.241 38.000 0.113 0.000 1.268 203 I HN -0.289 nan 8.210 nan 0.000 0.440 204 P HA 0.289 nan 4.420 nan 0.000 0.228 204 P C -1.041 176.298 177.300 0.064 0.000 1.764 204 P CA -0.012 63.121 63.100 0.054 0.000 0.929 204 P CB 0.020 31.744 31.700 0.041 0.000 1.675 205 K N 0.244 120.696 120.400 0.087 0.000 2.435 205 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 205 K C 1.216 177.882 176.600 0.110 0.000 0.954 205 K CA -0.879 55.468 56.287 0.100 0.000 0.820 205 K CB 1.961 34.534 32.500 0.121 0.000 1.292 205 K HN -0.116 nan 8.250 nan 0.000 0.436 206 R N 0.396 120.954 120.500 0.098 0.000 2.120 206 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 206 R C 1.055 177.437 176.300 0.137 0.000 1.123 206 R CA 1.249 57.406 56.100 0.094 0.000 0.975 206 R CB -0.371 29.963 30.300 0.056 0.000 0.866 206 R HN 0.619 nan 8.270 nan 0.000 0.446 207 I N -4.381 116.293 120.570 0.175 0.000 2.828 207 I HA 0.235 4.404 4.170 -0.000 0.000 0.302 207 I C 0.842 177.151 176.117 0.321 0.000 1.101 207 I CA -0.894 60.563 61.300 0.262 0.000 1.031 207 I CB 2.052 40.204 38.000 0.253 0.000 1.231 207 I HN -0.135 nan 8.210 nan 0.000 0.427 208 H N 3.671 122.911 119.070 0.284 0.000 2.431 208 H HA 0.173 4.729 4.556 -0.000 0.000 0.295 208 H C -0.473 175.106 175.328 0.418 0.000 1.038 208 H CA 1.427 57.675 56.048 0.333 0.000 1.360 208 H CB 0.474 30.504 29.762 0.446 0.000 1.433 208 H HN 0.843 nan 8.280 nan 0.000 0.536 209 H N -2.209 117.159 119.070 0.497 0.000 2.987 209 H HA 0.193 4.749 4.556 -0.000 0.000 0.316 209 H C -1.584 174.078 175.328 0.556 0.000 1.380 209 H CA -0.772 55.542 56.048 0.444 0.000 1.160 209 H CB 0.325 30.338 29.762 0.418 0.000 1.865 209 H HN 0.073 nan 8.280 nan 0.000 0.521 210 F N 1.269 121.470 119.950 0.417 0.000 2.556 210 F HA 0.751 5.278 4.527 -0.000 0.000 0.327 210 F C -0.718 175.229 175.800 0.245 0.000 1.059 210 F CA -1.199 56.989 58.000 0.314 0.000 0.953 210 F CB 2.318 41.532 39.000 0.357 0.000 1.227 210 F HN 0.510 nan 8.300 nan 0.000 0.478 211 M N 4.534 124.103 119.600 -0.050 0.000 2.395 211 M HA 0.573 5.053 4.480 -0.000 0.000 0.307 211 M C -2.352 173.827 176.300 -0.202 0.000 1.091 211 M CA -0.601 54.501 55.300 -0.330 0.000 0.919 211 M CB 2.285 34.403 32.600 -0.803 0.000 1.662 211 M HN 0.897 nan 8.290 nan 0.000 0.440 212 L N 3.073 124.153 121.223 -0.238 0.000 2.362 212 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 212 L C -0.513 176.214 176.870 -0.238 0.000 1.002 212 L CA -0.606 54.123 54.840 -0.184 0.000 0.818 212 L CB 2.276 44.203 42.059 -0.219 0.000 1.298 212 L HN 0.697 nan 8.230 nan 0.000 0.420 213 Q N 2.080 121.830 119.800 -0.084 0.000 2.322 213 Q HA 0.712 5.052 4.340 -0.000 0.000 0.265 213 Q C -1.102 174.888 176.000 -0.016 0.000 0.985 213 Q CA -0.548 55.211 55.803 -0.074 0.000 0.849 213 Q CB 2.153 30.876 28.738 -0.024 0.000 1.274 213 Q HN 0.776 nan 8.270 nan 0.000 0.449 214 A N 3.495 126.246 122.820 -0.114 0.000 2.269 214 A HA 0.346 4.666 4.320 -0.000 0.000 0.319 214 A C 0.287 177.938 177.584 0.112 0.000 1.110 214 A CA -0.651 51.307 52.037 -0.132 0.000 0.847 214 A CB 0.685 19.599 19.000 -0.144 0.000 1.161 214 A HN 0.964 nan 8.150 nan 0.000 0.497 215 N N -0.198 118.546 118.700 0.074 0.000 2.244 215 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 215 N C 0.732 176.460 175.510 0.364 0.000 1.016 215 N CA 1.754 54.914 53.050 0.184 0.000 0.866 215 N CB -0.214 38.327 38.487 0.090 0.000 0.980 215 N HN 0.876 nan 8.380 nan 0.000 0.430 216 T N -3.158 111.515 114.554 0.198 0.000 2.916 216 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 216 T C 1.145 175.507 174.700 -0.563 0.000 1.064 216 T CA -0.839 61.186 62.100 -0.126 0.000 1.011 216 T CB 1.626 70.448 68.868 -0.076 0.000 1.152 216 T HN -0.045 nan 8.240 nan 0.000 0.510 217 I N 0.245 120.135 120.570 -1.134 0.000 2.315 217 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 217 I C 1.460 177.351 176.117 -0.377 0.000 1.117 217 I CA 1.573 62.304 61.300 -0.948 0.000 1.404 217 I CB -0.096 37.247 38.000 -1.095 0.000 1.071 217 I HN 0.646 nan 8.210 nan 0.000 0.419 218 D N 1.124 121.347 120.400 -0.295 0.000 2.144 218 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 218 D C 1.707 177.999 176.300 -0.013 0.000 0.984 218 D CA 1.155 55.029 54.000 -0.210 0.000 0.834 218 D CB -0.327 40.393 40.800 -0.133 0.000 0.955 218 D HN 0.413 nan 8.370 nan 0.000 0.465 219 D N 0.200 120.653 120.400 0.087 0.000 2.116 219 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 219 D C 2.281 178.764 176.300 0.305 0.000 0.998 219 D CA 0.588 54.731 54.000 0.239 0.000 0.836 219 D CB -0.221 40.717 40.800 0.230 0.000 0.951 219 D HN 0.103 nan 8.370 nan 0.000 0.449 220 V N 0.809 120.911 119.914 0.313 0.000 2.358 220 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 220 V C 2.560 178.773 176.094 0.198 0.000 1.047 220 V CA 1.925 64.472 62.300 0.412 0.000 1.035 220 V CB -1.004 31.081 31.823 0.436 0.000 0.658 220 V HN 0.226 nan 8.190 nan 0.000 0.452 221 G N -1.375 107.429 108.800 0.006 0.000 2.446 221 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 221 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 221 G C 1.528 176.370 174.900 -0.097 0.000 1.168 221 G CA 1.006 46.025 45.100 -0.135 0.000 0.771 221 G HN 0.532 nan 8.290 nan 0.000 0.551 222 Y N 1.045 121.321 120.300 -0.040 0.000 2.181 222 Y HA -0.022 4.528 4.550 -0.000 0.000 0.288 222 Y C 3.237 179.077 175.900 -0.099 0.000 1.146 222 Y CA 0.631 58.697 58.100 -0.055 0.000 1.164 222 Y CB -0.050 38.382 38.460 -0.046 0.000 0.982 222 Y HN 0.281 nan 8.280 nan 0.000 0.515 223 A N -0.103 122.710 122.820 -0.012 0.000 1.933 223 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 223 A C 2.004 179.477 177.584 -0.185 0.000 1.175 223 A CA 1.441 53.344 52.037 -0.223 0.000 0.628 223 A CB -1.232 17.228 19.000 -0.900 0.000 0.814 223 A HN 0.562 nan 8.150 nan 0.000 0.444 224 F N 1.264 120.905 119.950 -0.515 0.000 2.095 224 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 224 F C 1.762 177.286 175.800 -0.459 0.000 1.104 224 F CA 2.274 59.668 58.000 -1.011 0.000 1.232 224 F CB -0.219 38.204 39.000 -0.962 0.000 0.987 224 F HN 0.241 nan 8.300 nan 0.000 0.475 225 D N -0.129 120.262 120.400 -0.014 0.000 2.144 225 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 225 D C 2.414 178.663 176.300 -0.086 0.000 0.984 225 D CA 1.141 55.139 54.000 -0.003 0.000 0.834 225 D CB -0.279 40.565 40.800 0.073 0.000 0.955 225 D HN 0.324 nan 8.370 nan 0.000 0.465 226 R N -0.032 120.420 120.500 -0.080 0.000 2.073 226 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 226 R C 2.464 178.709 176.300 -0.092 0.000 1.134 226 R CA 0.667 56.726 56.100 -0.068 0.000 0.952 226 R CB -0.442 29.820 30.300 -0.062 0.000 0.850 226 R HN 0.227 nan 8.270 nan 0.000 0.433 227 L N 0.509 121.643 121.223 -0.148 0.000 2.201 227 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 227 L C 2.032 178.780 176.870 -0.203 0.000 1.105 227 L CA 0.953 55.723 54.840 -0.117 0.000 0.775 227 L CB -0.297 41.746 42.059 -0.028 0.000 0.913 227 L HN 0.143 nan 8.230 nan 0.000 0.440 228 D N 0.015 120.210 120.400 -0.342 0.000 2.149 228 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 228 D C 2.195 178.413 176.300 -0.136 0.000 0.972 228 D CA 1.204 55.023 54.000 -0.302 0.000 0.835 228 D CB 0.194 40.780 40.800 -0.356 0.000 0.966 228 D HN 0.215 nan 8.370 nan 0.000 0.476 229 A N 0.301 123.064 122.820 -0.094 0.000 1.972 229 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 229 A C 2.190 179.758 177.584 -0.027 0.000 1.169 229 A CA 1.853 53.865 52.037 -0.042 0.000 0.635 229 A CB -0.646 18.342 19.000 -0.020 0.000 0.810 229 A HN 0.277 nan 8.150 nan 0.000 0.446 230 A N -1.700 121.106 122.820 -0.024 0.000 2.238 230 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 230 A C 1.713 179.280 177.584 -0.029 0.000 1.177 230 A CA 1.102 53.140 52.037 0.001 0.000 0.804 230 A CB -0.950 18.081 19.000 0.051 0.000 0.823 230 A HN 1.875 nan 8.150 nan 0.000 0.482 231 G N -0.376 108.391 108.800 -0.055 0.000 2.198 231 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 231 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 231 G C 0.715 175.574 174.900 -0.068 0.000 1.042 231 G CA 0.585 45.649 45.100 -0.061 0.000 0.791 231 G HN 0.582 nan 8.290 nan 0.000 0.502 232 R N -0.886 119.569 120.500 -0.075 0.000 2.397 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.241 232 R C 1.059 177.328 176.300 -0.052 0.000 0.914 232 R CA -0.447 55.614 56.100 -0.064 0.000 1.071 232 R CB 0.529 30.807 30.300 -0.037 0.000 1.116 232 R HN 0.381 nan 8.270 nan 0.000 0.524 233 I N 2.415 122.921 120.570 -0.106 0.000 2.683 233 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 233 I C 1.542 177.664 176.117 0.009 0.000 1.175 233 I CA 1.133 62.378 61.300 -0.093 0.000 1.429 233 I CB 0.904 38.721 38.000 -0.305 0.000 1.371 233 I HN 0.205 nan 8.210 nan 0.000 0.569 234 T N 0.455 115.066 114.554 0.095 0.000 2.959 234 T HA 0.149 4.498 4.350 -0.000 0.000 0.254 234 T C 0.525 175.304 174.700 0.131 0.000 1.003 234 T CA 0.041 62.190 62.100 0.081 0.000 0.950 234 T CB 0.259 69.153 68.868 0.044 0.000 1.090 234 T HN 0.629 nan 8.240 nan 0.000 0.503 235 S N 0.638 116.493 115.700 0.257 0.000 2.556 235 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 235 S C -0.721 174.152 174.600 0.456 0.000 1.135 235 S CA -1.069 57.320 58.200 0.314 0.000 0.858 235 S CB 1.316 64.726 63.200 0.350 0.000 1.114 235 S HN 0.286 nan 8.310 nan 0.000 0.468 236 L N 1.795 123.246 121.223 0.379 0.000 2.479 236 L HA 0.391 4.731 4.340 -0.000 0.000 0.248 236 L C 0.414 177.504 176.870 0.367 0.000 1.205 236 L CA -1.015 54.035 54.840 0.350 0.000 0.817 236 L CB 0.073 42.245 42.059 0.187 0.000 1.162 236 L HN 0.632 nan 8.230 nan 0.000 0.486 237 L N 0.335 121.650 121.223 0.155 0.000 2.506 237 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 237 L C 0.590 177.475 176.870 0.026 0.000 1.228 237 L CA 0.325 55.256 54.840 0.151 0.000 0.850 237 L CB 0.208 42.284 42.059 0.029 0.000 1.110 237 L HN 0.758 nan 8.230 nan 0.000 0.496 238 G N 2.034 110.592 108.800 -0.404 0.000 2.559 238 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 238 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 238 G C -1.971 171.971 174.900 -1.597 0.000 1.424 238 G CA -0.756 43.588 45.100 -1.259 0.000 0.786 238 G HN 0.494 nan 8.290 nan 0.000 0.485 239 R N 0.013 119.459 120.500 -1.756 0.000 2.575 239 R HA 0.436 4.775 4.340 -0.000 0.000 0.293 239 R C -0.809 175.085 176.300 -0.676 0.000 0.983 239 R CA -0.769 54.652 56.100 -1.132 0.000 0.887 239 R CB 0.968 30.525 30.300 -1.239 0.000 1.184 239 R HN 0.638 nan 8.270 nan 0.000 0.445 240 H N 1.606 120.540 119.070 -0.225 0.000 2.707 240 H HA 0.014 4.570 4.556 -0.000 0.000 0.359 240 H C 1.022 176.217 175.328 -0.223 0.000 1.113 240 H CA 0.832 56.799 56.048 -0.134 0.000 1.422 240 H CB 1.738 31.453 29.762 -0.078 0.000 1.443 240 H HN 0.760 nan 8.280 nan 0.000 0.591 241 T N -0.189 114.310 114.554 -0.092 0.000 2.821 241 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 241 T C 1.469 175.920 174.700 -0.416 0.000 1.046 241 T CA 1.241 63.214 62.100 -0.213 0.000 1.139 241 T CB 0.117 68.849 68.868 -0.227 0.000 0.871 241 T HN 0.612 nan 8.240 nan 0.000 0.454 242 N N 2.653 120.986 118.700 -0.610 0.000 2.258 242 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 242 N C 1.339 176.518 175.510 -0.552 0.000 1.029 242 N CA 1.577 54.248 53.050 -0.632 0.000 0.857 242 N CB -0.670 37.368 38.487 -0.748 0.000 1.008 242 N HN 0.597 nan 8.380 nan 0.000 0.433 243 D N -1.579 118.426 120.400 -0.658 0.000 2.379 243 D HA 0.056 4.695 4.640 -0.000 0.000 0.208 243 D C 0.058 176.228 176.300 -0.216 0.000 1.065 243 D CA 0.055 53.703 54.000 -0.586 0.000 0.848 243 D CB -0.085 40.367 40.800 -0.580 0.000 0.949 243 D HN 0.062 nan 8.370 nan 0.000 0.509 244 Q N -0.544 119.171 119.800 -0.142 0.000 2.481 244 Q HA -0.142 4.198 4.340 -0.000 0.000 0.258 244 Q C -0.603 175.342 176.000 -0.093 0.000 0.961 244 Q CA 1.099 56.844 55.803 -0.096 0.000 1.121 244 Q CB -2.658 26.037 28.738 -0.071 0.000 1.503 244 Q HN 0.302 nan 8.270 nan 0.000 0.544 245 T N 0.382 114.915 114.554 -0.035 0.000 2.888 245 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 245 T C 0.233 174.922 174.700 -0.018 0.000 1.001 245 T CA -0.239 61.863 62.100 0.003 0.000 1.147 245 T CB 0.388 69.336 68.868 0.133 0.000 0.931 245 T HN 0.280 nan 8.240 nan 0.000 0.541 246 L N 4.551 125.803 121.223 0.047 0.000 2.257 246 L HA 0.561 4.901 4.340 -0.000 0.000 0.290 246 L C 0.195 177.149 176.870 0.140 0.000 1.044 246 L CA -0.025 54.842 54.840 0.045 0.000 0.810 246 L CB 0.365 42.609 42.059 0.308 0.000 1.193 246 L HN 0.867 nan 8.230 nan 0.000 0.425 247 S N 3.695 119.446 115.700 0.085 0.000 2.752 247 S HA 0.725 5.195 4.470 -0.000 0.000 0.284 247 S C -0.868 173.925 174.600 0.321 0.000 1.189 247 S CA -0.772 57.526 58.200 0.163 0.000 0.835 247 S CB 1.859 65.045 63.200 -0.023 0.000 1.192 247 S HN 0.543 nan 8.310 nan 0.000 0.506 248 F N -1.503 118.527 119.950 0.134 0.000 2.664 248 F HA 0.883 5.410 4.527 -0.000 0.000 0.317 248 F C -1.871 173.903 175.800 -0.044 0.000 1.108 248 F CA -1.481 56.646 58.000 0.211 0.000 0.957 248 F CB 0.684 39.935 39.000 0.418 0.000 1.365 248 F HN 0.643 nan 8.300 nan 0.000 0.475 249 Y N 0.842 121.251 120.300 0.183 0.000 2.509 249 Y HA 0.841 5.391 4.550 -0.000 0.000 0.341 249 Y C -0.033 175.952 175.900 0.141 0.000 1.038 249 Y CA -0.962 57.133 58.100 -0.009 0.000 1.089 249 Y CB 2.256 40.678 38.460 -0.064 0.000 1.241 249 Y HN 1.016 nan 8.280 nan 0.000 0.468 250 A N 1.114 124.048 122.820 0.190 0.000 2.572 250 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 250 A C -1.725 175.880 177.584 0.033 0.000 1.072 250 A CA -0.954 51.167 52.037 0.141 0.000 0.691 250 A CB 1.204 20.328 19.000 0.207 0.000 1.291 250 A HN 0.647 nan 8.150 nan 0.000 0.404 251 D N 2.036 122.407 120.400 -0.048 0.000 2.350 251 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 251 D C 0.896 176.961 176.300 -0.391 0.000 1.119 251 D CA 0.709 54.612 54.000 -0.162 0.000 0.886 251 D CB 1.415 42.120 40.800 -0.160 0.000 1.195 251 D HN 0.703 nan 8.370 nan 0.000 0.437 252 T N -0.711 113.516 114.554 -0.546 0.000 2.788 252 T HA 0.292 4.642 4.350 -0.000 0.000 0.280 252 T C -1.860 172.292 174.700 -0.914 0.000 0.984 252 T CA -1.405 59.949 62.100 -1.242 0.000 0.972 252 T CB 1.170 69.424 68.868 -1.024 0.000 1.039 252 T HN -0.006 nan 8.240 nan 0.000 0.530 253 P HA 0.106 nan 4.420 nan 0.000 0.230 253 P C 0.005 177.218 177.300 -0.146 0.000 1.158 253 P CA 0.436 63.215 63.100 -0.534 0.000 0.769 253 P CB 0.080 31.455 31.700 -0.543 0.000 0.807 254 S N 1.132 116.832 115.700 -0.001 0.000 2.430 254 S HA 0.309 4.779 4.470 -0.000 0.000 0.289 254 S C -2.366 172.259 174.600 0.042 0.000 1.143 254 S CA -1.174 57.124 58.200 0.165 0.000 1.067 254 S CB 0.153 63.569 63.200 0.360 0.000 0.964 254 S HN -0.020 nan 8.310 nan 0.000 0.485 255 P HA 0.073 nan 4.420 nan 0.000 0.262 255 P C 0.435 177.740 177.300 0.008 0.000 1.182 255 P CA 0.559 63.657 63.100 -0.004 0.000 0.761 255 P CB 0.106 31.809 31.700 0.005 0.000 0.795 256 M N -0.271 119.314 119.600 -0.025 0.000 2.939 256 M HA -0.224 4.256 4.480 -0.000 0.000 0.194 256 M C -0.384 175.897 176.300 -0.032 0.000 0.617 256 M CA 1.105 56.382 55.300 -0.038 0.000 0.734 256 M CB -1.710 30.883 32.600 -0.011 0.000 2.637 256 M HN 0.317 nan 8.290 nan 0.000 0.316 257 I N 0.724 121.304 120.570 0.015 0.000 2.378 257 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 257 I C 0.421 176.562 176.117 0.040 0.000 0.992 257 I CA -0.397 60.956 61.300 0.089 0.000 1.154 257 I CB 1.641 39.777 38.000 0.227 0.000 1.315 257 I HN 0.099 nan 8.210 nan 0.000 0.448 258 E N 4.168 124.411 120.200 0.073 0.000 2.243 258 E HA 0.601 4.951 4.350 -0.000 0.000 0.260 258 E C -1.291 175.382 176.600 0.121 0.000 0.985 258 E CA -0.824 55.613 56.400 0.063 0.000 0.858 258 E CB 3.116 32.847 29.700 0.052 0.000 1.210 258 E HN 0.262 nan 8.360 nan 0.000 0.411 259 V N 0.720 120.626 119.914 -0.014 0.000 2.680 259 V HA 0.312 4.432 4.120 -0.000 0.000 0.309 259 V C -1.186 174.749 176.094 -0.265 0.000 1.052 259 V CA -0.362 61.759 62.300 -0.299 0.000 0.908 259 V CB 1.791 33.426 31.823 -0.313 0.000 1.001 259 V HN 0.695 nan 8.190 nan 0.000 0.431 260 E N 4.796 124.764 120.200 -0.386 0.000 2.171 260 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 260 E C -1.974 174.362 176.600 -0.440 0.000 0.916 260 E CA -0.677 55.367 56.400 -0.592 0.000 0.774 260 E CB 1.741 31.051 29.700 -0.649 0.000 1.128 260 E HN 0.631 nan 8.360 nan 0.000 0.403 261 F N 3.639 123.167 119.950 -0.705 0.000 2.499 261 F HA 0.648 5.175 4.527 -0.000 0.000 0.333 261 F C -0.245 175.380 175.800 -0.291 0.000 1.138 261 F CA -0.238 57.483 58.000 -0.464 0.000 0.945 261 F CB 1.441 40.088 39.000 -0.588 0.000 1.181 261 F HN 0.546 nan 8.300 nan 0.000 0.435 262 G N 3.520 112.277 108.800 -0.072 0.000 2.766 262 G HA2 0.524 4.484 3.960 -0.000 0.000 0.288 262 G HA3 0.524 4.484 3.960 -0.000 0.000 0.288 262 G C -2.654 172.364 174.900 0.196 0.000 1.408 262 G CA -0.791 44.375 45.100 0.111 0.000 0.852 262 G HN 0.753 nan 8.290 nan 0.000 0.487 263 W N -1.279 120.037 121.300 0.027 0.000 3.137 263 W HA 0.492 5.152 4.660 -0.000 0.000 0.324 263 W C 0.603 177.137 176.519 0.025 0.000 1.253 263 W CA 0.129 57.490 57.345 0.027 0.000 1.183 263 W CB 1.346 30.845 29.460 0.065 0.000 1.424 263 W HN 1.831 nan 8.180 nan 0.000 0.566 264 G N 3.293 111.343 108.800 -1.250 0.000 2.273 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 264 G C -1.946 172.558 174.900 -0.660 0.000 1.047 264 G CA -0.077 44.115 45.100 -1.514 0.000 0.869 264 G HN 0.451 nan 8.290 nan 0.000 0.502 265 P HA 0.340 nan 4.420 nan 0.000 0.277 265 P C 0.410 177.604 177.300 -0.176 0.000 1.271 265 P CA -0.646 62.325 63.100 -0.216 0.000 0.795 265 P CB 0.672 32.282 31.700 -0.150 0.000 1.101 266 R N -0.631 119.808 120.500 -0.102 0.000 2.528 266 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 266 R C 0.042 176.325 176.300 -0.029 0.000 1.056 266 R CA -0.553 55.526 56.100 -0.036 0.000 1.117 266 R CB -0.175 30.156 30.300 0.052 0.000 1.085 266 R HN 0.486 nan 8.270 nan 0.000 0.530 267 T N -1.639 112.903 114.554 -0.020 0.000 2.952 267 T HA 0.542 4.892 4.350 -0.000 0.000 0.286 267 T C 0.332 174.993 174.700 -0.065 0.000 1.024 267 T CA -0.790 61.272 62.100 -0.064 0.000 1.029 267 T CB 1.647 70.477 68.868 -0.064 0.000 1.094 267 T HN 0.619 nan 8.240 nan 0.000 0.515 268 V N -0.611 119.176 119.914 -0.211 0.000 2.881 268 V HA 0.919 5.039 4.120 -0.000 0.000 0.316 268 V C -0.987 175.012 176.094 -0.159 0.000 1.070 268 V CA -0.910 61.230 62.300 -0.268 0.000 0.976 268 V CB 1.251 32.543 31.823 -0.885 0.000 1.038 268 V HN 1.241 nan 8.190 nan 0.000 0.446 269 D N 0.727 121.109 120.400 -0.031 0.000 2.798 269 D HA 0.385 5.025 4.640 -0.000 0.000 0.308 269 D C 1.041 177.373 176.300 0.053 0.000 1.187 269 D CA 0.131 54.127 54.000 -0.006 0.000 1.033 269 D CB 0.915 41.730 40.800 0.026 0.000 1.445 269 D HN 0.658 nan 8.370 nan 0.000 0.550 270 S N -0.786 114.946 115.700 0.053 0.000 2.419 270 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 270 S C 1.599 176.259 174.600 0.099 0.000 1.019 270 S CA 1.267 59.512 58.200 0.074 0.000 0.982 270 S CB -0.956 62.272 63.200 0.045 0.000 0.789 270 S HN 0.672 nan 8.310 nan 0.000 0.490 271 S N -0.079 115.680 115.700 0.098 0.000 2.671 271 S HA 0.125 4.595 4.470 -0.000 0.000 0.220 271 S C 0.192 174.857 174.600 0.108 0.000 0.951 271 S CA -0.957 57.291 58.200 0.080 0.000 0.932 271 S CB -0.700 62.527 63.200 0.045 0.000 0.777 271 S HN 0.640 nan 8.310 nan 0.000 0.508 272 W N 2.762 124.053 121.300 -0.015 0.000 2.181 272 W HA 0.270 4.930 4.660 0.000 0.000 0.335 272 W C -1.177 175.353 176.519 0.018 0.000 1.310 272 W CA 0.312 57.650 57.345 -0.012 0.000 1.226 272 W CB 0.736 30.161 29.460 -0.059 0.000 1.155 272 W HN 0.078 nan 8.180 nan 0.000 0.565 273 T N 5.251 119.319 114.554 -0.809 0.000 2.792 273 T HA 0.223 4.573 4.350 -0.000 0.000 0.280 273 T C -0.293 174.120 174.700 -0.478 0.000 0.990 273 T CA -0.611 61.200 62.100 -0.482 0.000 0.960 273 T CB 1.656 70.290 68.868 -0.391 0.000 0.939 273 T HN 0.194 nan 8.240 nan 0.000 0.439 274 V N 3.197 123.062 119.914 -0.083 0.000 2.585 274 V HA 0.559 4.679 4.120 -0.000 0.000 0.296 274 V C 0.549 176.622 176.094 -0.034 0.000 1.035 274 V CA 0.137 62.474 62.300 0.062 0.000 1.084 274 V CB 0.431 32.317 31.823 0.105 0.000 0.953 274 V HN 1.103 nan 8.190 nan 0.000 0.483 275 A N 5.746 128.571 122.820 0.008 0.000 2.564 275 A HA 0.923 5.243 4.320 -0.000 0.000 0.288 275 A C -0.599 176.934 177.584 -0.085 0.000 1.164 275 A CA -0.929 51.052 52.037 -0.094 0.000 0.712 275 A CB 1.780 20.667 19.000 -0.189 0.000 1.303 275 A HN 0.718 nan 8.150 nan 0.000 0.418 276 R N 0.301 120.667 120.500 -0.222 0.000 2.686 276 R HA 0.604 4.944 4.340 -0.000 0.000 0.286 276 R C -1.471 174.618 176.300 -0.351 0.000 0.969 276 R CA -0.505 55.498 56.100 -0.161 0.000 0.898 276 R CB 1.265 31.517 30.300 -0.080 0.000 1.183 276 R HN 0.943 nan 8.270 nan 0.000 0.456 277 H N 0.808 119.883 119.070 0.010 0.000 2.690 277 H HA 0.168 4.724 4.556 -0.000 0.000 0.368 277 H C 0.123 175.465 175.328 0.024 0.000 1.150 277 H CA -0.473 55.582 56.048 0.011 0.000 1.174 277 H CB 2.434 32.194 29.762 -0.002 0.000 1.684 277 H HN 0.750 nan 8.280 nan 0.000 0.538 278 S N 2.008 117.791 115.700 0.137 0.000 2.548 278 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 278 S C 0.702 175.365 174.600 0.106 0.000 0.976 278 S CA -0.232 58.027 58.200 0.099 0.000 0.908 278 S CB 0.433 63.673 63.200 0.066 0.000 0.781 278 S HN 0.390 nan 8.310 nan 0.000 0.519 279 R N 0.686 121.261 120.500 0.124 0.000 2.771 279 R HA 0.408 4.748 4.340 -0.000 0.000 0.274 279 R C 0.686 177.045 176.300 0.099 0.000 0.987 279 R CA 0.174 56.339 56.100 0.107 0.000 0.908 279 R CB 0.868 31.227 30.300 0.098 0.000 1.213 279 R HN 0.328 nan 8.270 nan 0.000 0.468 280 T N -2.401 112.225 114.554 0.121 0.000 3.054 280 T HA 0.242 4.592 4.350 -0.000 0.000 0.259 280 T C 0.769 175.620 174.700 0.253 0.000 1.092 280 T CA 0.393 62.590 62.100 0.162 0.000 1.121 280 T CB 0.301 69.300 68.868 0.218 0.000 0.912 280 T HN 0.547 nan 8.240 nan 0.000 0.489 281 A N 2.040 124.962 122.820 0.170 0.000 2.343 281 A HA 0.712 5.032 4.320 -0.000 0.000 0.316 281 A C 1.171 178.757 177.584 0.003 0.000 1.104 281 A CA -0.954 51.129 52.037 0.077 0.000 0.768 281 A CB 0.995 20.053 19.000 0.097 0.000 1.213 281 A HN 0.409 nan 8.150 nan 0.000 0.456 282 M N 1.824 121.369 119.600 -0.091 0.000 2.200 282 M HA 0.178 4.658 4.480 -0.000 0.000 0.265 282 M C 0.410 176.780 176.300 0.117 0.000 1.066 282 M CA 0.864 56.165 55.300 0.001 0.000 1.127 282 M CB -0.181 32.419 32.600 -0.000 0.000 1.379 282 M HN 0.788 nan 8.290 nan 0.000 0.420 283 W N -0.883 120.393 121.300 -0.040 0.000 3.146 283 W HA 0.549 5.209 4.660 -0.000 0.000 0.319 283 W C -0.027 176.422 176.519 -0.116 0.000 1.258 283 W CA -0.759 56.554 57.345 -0.053 0.000 1.189 283 W CB -0.006 29.425 29.460 -0.048 0.000 1.412 283 W HN 0.509 nan 8.180 nan 0.000 0.567 284 G N 1.143 110.135 108.800 0.319 0.000 2.562 284 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.250 284 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.250 284 G C 0.046 174.994 174.900 0.079 0.000 1.269 284 G CA 1.182 46.393 45.100 0.185 0.000 0.919 284 G HN 1.627 nan 8.290 nan 0.000 0.574 285 H N -0.627 118.493 119.070 0.084 0.000 2.899 285 H HA -0.164 4.392 4.556 -0.000 0.000 0.282 285 H C 1.137 176.524 175.328 0.098 0.000 1.198 285 H CA 1.031 57.137 56.048 0.096 0.000 1.140 285 H CB -0.701 29.087 29.762 0.044 0.000 1.317 285 H HN 0.709 nan 8.280 nan 0.000 0.375 286 K N 1.709 122.235 120.400 0.209 0.000 2.489 286 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 286 K C -0.110 176.571 176.600 0.135 0.000 1.000 286 K CA 0.204 56.578 56.287 0.145 0.000 1.012 286 K CB 0.547 33.118 32.500 0.118 0.000 0.903 286 K HN 0.122 nan 8.250 nan 0.000 0.485 287 S N 2.226 117.977 115.700 0.085 0.000 2.549 287 S HA 0.159 4.629 4.470 -0.000 0.000 0.279 287 S C -0.152 174.487 174.600 0.064 0.000 1.321 287 S CA -0.908 57.327 58.200 0.058 0.000 1.054 287 S CB 1.127 64.337 63.200 0.016 0.000 0.899 287 S HN 0.399 nan 8.310 nan 0.000 0.497 288 V N 0.000 119.954 119.914 0.067 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.336 62.300 0.059 0.000 1.235 288 V CB 0.000 31.873 31.823 0.083 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556