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 1wlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFEFENLGM GIILIKPKVF PDKRGFFLEV FKSEDFTKMR IPNVIQTNMS DATA SEQUENCE FSRKGVVRGL HYQRTPKEQG KIIFVPKGRI LDVAVDVRKS SPTFGKYVKA DATA SEQUENCE ELNEENHYML WIPPGFAHGF QALEDSIVIY FITHNEYSPP HERcISYSYI DATA SEQUENCE DWPIKEVIIS DKDLQcPSLE KAEVFD 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 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.396 55.300 0.160 0.000 0.988 1 M CB 0.000 32.747 32.600 0.245 0.000 1.302 2 P HA 0.317 nan 4.420 nan 0.000 0.236 2 P C -1.218 175.647 177.300 -0.725 0.000 1.709 2 P CA 0.209 63.134 63.100 -0.291 0.000 0.942 2 P CB -0.602 30.913 31.700 -0.309 0.000 1.615 3 F N -0.221 119.752 119.950 0.039 0.000 2.563 3 F HA 0.442 4.968 4.527 -0.000 0.000 0.316 3 F C 0.604 176.281 175.800 -0.205 0.000 1.076 3 F CA -0.981 56.916 58.000 -0.173 0.000 0.921 3 F CB 2.031 40.843 39.000 -0.313 0.000 1.209 3 F HN -0.228 nan 8.300 nan 0.000 0.462 4 E N 1.730 121.822 120.200 -0.180 0.000 2.199 4 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 4 E C -1.666 174.686 176.600 -0.413 0.000 0.899 4 E CA -0.706 55.610 56.400 -0.141 0.000 0.772 4 E CB 1.950 31.598 29.700 -0.087 0.000 1.155 4 E HN 0.305 nan 8.360 nan 0.000 0.408 5 F N 1.547 121.469 119.950 -0.046 0.000 2.477 5 F HA 0.260 4.787 4.527 -0.000 0.000 0.335 5 F C 0.186 175.936 175.800 -0.085 0.000 1.130 5 F CA -0.761 57.182 58.000 -0.095 0.000 0.948 5 F CB 1.622 40.545 39.000 -0.127 0.000 1.154 5 F HN 0.351 nan 8.300 nan 0.000 0.439 6 E N 3.189 123.410 120.200 0.035 0.000 2.155 6 E HA 0.330 4.680 4.350 -0.000 0.000 0.264 6 E C -1.110 175.500 176.600 0.018 0.000 0.886 6 E CA -0.762 55.640 56.400 0.003 0.000 0.752 6 E CB 0.670 30.331 29.700 -0.064 0.000 1.133 6 E HN 0.660 nan 8.360 nan 0.000 0.414 7 N N 4.448 123.163 118.700 0.025 0.000 2.475 7 N HA 0.090 4.830 4.740 -0.000 0.000 0.267 7 N C 0.341 175.855 175.510 0.006 0.000 1.169 7 N CA 0.049 53.111 53.050 0.021 0.000 0.947 7 N CB 0.858 39.355 38.487 0.018 0.000 1.061 7 N HN 0.503 nan 8.380 nan 0.000 0.466 8 L N 1.856 123.080 121.223 0.001 0.000 2.667 8 L HA 0.325 4.665 4.340 -0.000 0.000 0.232 8 L C 0.904 177.772 176.870 -0.003 0.000 1.138 8 L CA -0.282 54.555 54.840 -0.005 0.000 0.921 8 L CB -0.873 41.180 42.059 -0.010 0.000 1.180 8 L HN 0.803 nan 8.230 nan 0.000 0.487 9 G N -0.197 108.605 108.800 0.004 0.000 2.690 9 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 9 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 9 G C 0.189 175.112 174.900 0.039 0.000 1.277 9 G CA -0.303 44.808 45.100 0.018 0.000 0.799 9 G HN 0.173 nan 8.290 nan 0.000 0.613 10 M N -0.860 118.786 119.600 0.076 0.000 2.931 10 M HA -0.244 4.236 4.480 -0.000 0.000 0.190 10 M C 1.846 178.260 176.300 0.190 0.000 0.626 10 M CA 2.607 58.010 55.300 0.172 0.000 0.722 10 M CB -1.750 31.047 32.600 0.329 0.000 2.597 10 M HN 2.929 nan 8.290 nan 0.000 0.299 11 G N -0.470 108.369 108.800 0.065 0.000 2.211 11 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.201 11 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.201 11 G C -0.037 174.810 174.900 -0.087 0.000 0.997 11 G CA -0.080 45.042 45.100 0.037 0.000 0.652 11 G HN 0.360 nan 8.290 nan 0.000 0.500 12 I N 1.834 122.284 120.570 -0.200 0.000 2.529 12 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 12 I C 0.655 176.754 176.117 -0.031 0.000 1.082 12 I CA -0.453 60.690 61.300 -0.262 0.000 1.406 12 I CB 0.799 38.626 38.000 -0.287 0.000 1.405 12 I HN 0.082 nan 8.210 nan 0.000 0.548 13 I N 6.178 126.792 120.570 0.073 0.000 2.533 13 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 13 I C -0.563 175.604 176.117 0.083 0.000 1.056 13 I CA -0.885 60.488 61.300 0.122 0.000 1.057 13 I CB 2.410 40.541 38.000 0.218 0.000 1.240 13 I HN 0.268 nan 8.210 nan 0.000 0.423 14 L N 7.652 128.882 121.223 0.011 0.000 2.319 14 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 14 L C -0.574 176.212 176.870 -0.140 0.000 1.099 14 L CA 0.316 55.123 54.840 -0.057 0.000 0.828 14 L CB 0.466 42.448 42.059 -0.128 0.000 1.150 14 L HN 0.362 nan 8.230 nan 0.000 0.442 15 I N 5.353 125.835 120.570 -0.148 0.000 2.404 15 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 15 I C -0.388 175.624 176.117 -0.175 0.000 0.992 15 I CA -0.730 60.391 61.300 -0.298 0.000 1.149 15 I CB 1.238 39.066 38.000 -0.286 0.000 1.315 15 I HN 0.513 nan 8.210 nan 0.000 0.446 16 K N 7.423 127.690 120.400 -0.222 0.000 2.521 16 K HA 0.418 4.738 4.320 -0.000 0.000 0.248 16 K C -2.677 173.959 176.600 0.060 0.000 0.978 16 K CA -1.589 54.672 56.287 -0.044 0.000 0.947 16 K CB 1.771 34.146 32.500 -0.208 0.000 1.165 16 K HN 0.276 nan 8.250 nan 0.000 0.445 17 P HA 0.110 nan 4.420 nan 0.000 0.279 17 P C -1.033 176.230 177.300 -0.063 0.000 1.252 17 P CA -0.609 62.522 63.100 0.052 0.000 0.811 17 P CB 1.015 32.818 31.700 0.171 0.000 1.035 18 K N 1.558 121.839 120.400 -0.199 0.000 2.276 18 K HA 0.334 4.654 4.320 -0.000 0.000 0.285 18 K C -0.903 175.539 176.600 -0.263 0.000 1.062 18 K CA -0.534 55.605 56.287 -0.248 0.000 0.918 18 K CB 0.268 32.604 32.500 -0.272 0.000 1.055 18 K HN 0.190 nan 8.250 nan 0.000 0.477 19 V N 5.727 125.452 119.914 -0.315 0.000 2.435 19 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 19 V C -0.679 175.217 176.094 -0.330 0.000 1.030 19 V CA -0.726 61.446 62.300 -0.214 0.000 0.881 19 V CB 0.966 32.655 31.823 -0.223 0.000 0.983 19 V HN 0.592 nan 8.190 nan 0.000 0.445 20 F N 6.434 126.443 119.950 0.099 0.000 2.311 20 F HA 0.475 5.002 4.527 -0.000 0.000 0.371 20 F C -1.974 173.942 175.800 0.193 0.000 1.083 20 F CA -2.229 55.855 58.000 0.140 0.000 1.113 20 F CB 1.364 40.477 39.000 0.189 0.000 1.349 20 F HN 0.330 nan 8.300 nan 0.000 0.470 21 P HA 0.391 nan 4.420 nan 0.000 0.282 21 P C -1.153 176.268 177.300 0.202 0.000 1.259 21 P CA -0.257 62.997 63.100 0.257 0.000 0.826 21 P CB 2.306 34.102 31.700 0.161 0.000 1.064 22 D N -0.805 119.699 120.400 0.174 0.000 2.865 22 D HA 0.054 4.694 4.640 -0.000 0.000 0.343 22 D C 0.699 177.056 176.300 0.094 0.000 1.372 22 D CA -0.697 53.373 54.000 0.117 0.000 0.862 22 D CB 0.066 40.929 40.800 0.104 0.000 1.425 22 D HN 0.312 nan 8.370 nan 0.000 0.501 23 K N -0.153 120.285 120.400 0.063 0.000 2.280 23 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 23 K C 1.436 178.061 176.600 0.042 0.000 1.047 23 K CA 0.759 57.075 56.287 0.048 0.000 0.942 23 K CB -0.021 32.499 32.500 0.032 0.000 0.739 23 K HN 0.231 nan 8.250 nan 0.000 0.457 24 R N 0.490 121.014 120.500 0.041 0.000 2.153 24 R HA 0.090 4.430 4.340 -0.000 0.000 0.218 24 R C 1.127 177.435 176.300 0.015 0.000 1.072 24 R CA 0.689 56.802 56.100 0.022 0.000 0.990 24 R CB 0.248 30.556 30.300 0.012 0.000 0.889 24 R HN 0.536 nan 8.270 nan 0.000 0.452 25 G N 0.152 108.983 108.800 0.051 0.000 2.061 25 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.059 25 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.059 25 G C -1.147 173.863 174.900 0.183 0.000 1.013 25 G CA -0.305 44.820 45.100 0.042 0.000 1.185 25 G HN 0.222 nan 8.290 nan 0.000 0.410 26 F N -1.532 118.489 119.950 0.118 0.000 2.741 26 F HA 0.888 5.414 4.527 -0.000 0.000 0.313 26 F C -1.475 174.453 175.800 0.213 0.000 1.153 26 F CA -1.915 56.178 58.000 0.155 0.000 0.931 26 F CB 1.549 40.619 39.000 0.116 0.000 1.335 26 F HN 0.902 nan 8.300 nan 0.000 0.460 27 F N 3.028 123.218 119.950 0.400 0.000 2.591 27 F HA 0.836 5.363 4.527 -0.000 0.000 0.309 27 F C -1.970 174.030 175.800 0.332 0.000 1.098 27 F CA -1.151 57.005 58.000 0.259 0.000 0.937 27 F CB 2.028 41.091 39.000 0.105 0.000 1.250 27 F HN 0.824 nan 8.300 nan 0.000 0.447 28 L N 1.663 122.469 121.223 -0.696 0.000 2.506 28 L HA 0.642 4.982 4.340 -0.000 0.000 0.257 28 L C -1.609 174.789 176.870 -0.787 0.000 0.964 28 L CA -1.009 53.542 54.840 -0.482 0.000 0.836 28 L CB 2.275 44.221 42.059 -0.188 0.000 1.384 28 L HN 0.582 nan 8.230 nan 0.000 0.410 29 E N 1.295 121.245 120.200 -0.418 0.000 2.259 29 E HA 0.253 4.603 4.350 -0.000 0.000 0.281 29 E C 0.121 176.664 176.600 -0.095 0.000 1.037 29 E CA -0.471 55.781 56.400 -0.247 0.000 0.854 29 E CB 2.533 32.175 29.700 -0.098 0.000 1.051 29 E HN 0.550 nan 8.360 nan 0.000 0.409 30 V N 3.741 123.562 119.914 -0.155 0.000 2.581 30 V HA 0.063 4.183 4.120 -0.000 0.000 0.240 30 V C 0.118 176.142 176.094 -0.115 0.000 1.054 30 V CA 0.751 62.946 62.300 -0.176 0.000 1.076 30 V CB 0.009 31.578 31.823 -0.422 0.000 0.748 30 V HN 0.595 nan 8.190 nan 0.000 0.474 31 F N 0.392 120.054 119.950 -0.479 0.000 2.591 31 F HA 0.783 5.309 4.527 -0.000 0.000 0.309 31 F C -1.144 174.222 175.800 -0.722 0.000 1.098 31 F CA -1.650 55.724 58.000 -1.042 0.000 0.937 31 F CB 1.498 39.634 39.000 -1.439 0.000 1.250 31 F HN -0.197 nan 8.300 nan 0.000 0.447 32 K N 2.855 122.881 120.400 -0.622 0.000 2.541 32 K HA 0.303 4.623 4.320 -0.000 0.000 0.250 32 K C 0.251 176.781 176.600 -0.117 0.000 0.950 32 K CA -0.242 55.897 56.287 -0.246 0.000 0.805 32 K CB 2.174 34.692 32.500 0.030 0.000 1.166 32 K HN 0.798 nan 8.250 nan 0.000 0.430 33 S N 1.257 116.952 115.700 -0.008 0.000 2.368 33 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 33 S C 1.710 176.333 174.600 0.038 0.000 1.030 33 S CA 1.391 59.613 58.200 0.036 0.000 0.999 33 S CB -0.027 63.212 63.200 0.066 0.000 0.844 33 S HN 0.631 nan 8.310 nan 0.000 0.459 34 E N 1.610 121.836 120.200 0.043 0.000 2.107 34 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 34 E C 1.487 178.134 176.600 0.078 0.000 0.982 34 E CA 1.317 57.744 56.400 0.045 0.000 0.809 34 E CB -0.448 29.273 29.700 0.035 0.000 0.756 34 E HN 0.526 nan 8.360 nan 0.000 0.459 35 D N -0.805 119.687 120.400 0.153 0.000 2.178 35 D HA -0.122 4.517 4.640 -0.000 0.000 0.202 35 D C 1.358 177.780 176.300 0.204 0.000 0.974 35 D CA 0.722 54.859 54.000 0.228 0.000 0.841 35 D CB -0.137 40.926 40.800 0.438 0.000 0.953 35 D HN 0.218 nan 8.370 nan 0.000 0.478 36 F N 0.848 120.716 119.950 -0.136 0.000 2.270 36 F HA -0.004 4.523 4.527 -0.000 0.000 0.295 36 F C 2.528 178.154 175.800 -0.289 0.000 1.087 36 F CA 0.644 58.490 58.000 -0.257 0.000 1.365 36 F CB -0.829 37.996 39.000 -0.291 0.000 1.056 36 F HN -0.140 nan 8.300 nan 0.000 0.506 37 T N 0.153 114.703 114.554 -0.008 0.000 2.737 37 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 37 T C 1.986 176.616 174.700 -0.117 0.000 1.040 37 T CA 1.478 63.531 62.100 -0.078 0.000 1.142 37 T CB -0.208 68.634 68.868 -0.042 0.000 0.861 37 T HN 0.209 nan 8.240 nan 0.000 0.456 38 K N 0.468 120.800 120.400 -0.113 0.000 2.148 38 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 38 K C 1.612 178.060 176.600 -0.254 0.000 1.050 38 K CA 0.831 57.030 56.287 -0.146 0.000 0.942 38 K CB -0.051 32.386 32.500 -0.106 0.000 0.724 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 M N 0.308 119.664 119.600 -0.407 0.000 2.568 39 M HA 0.090 4.570 4.480 -0.000 0.000 0.226 39 M C -0.041 176.027 176.300 -0.387 0.000 1.148 39 M CA 0.349 55.333 55.300 -0.526 0.000 1.007 39 M CB -0.472 31.549 32.600 -0.967 0.000 1.651 39 M HN 0.114 nan 8.290 nan 0.000 0.488 40 R N 0.679 121.011 120.500 -0.280 0.000 3.651 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.292 40 R C -0.764 175.368 176.300 -0.279 0.000 1.161 40 R CA 0.317 56.300 56.100 -0.196 0.000 0.787 40 R CB -1.810 28.432 30.300 -0.098 0.000 1.249 40 R HN 0.358 nan 8.270 nan 0.000 0.476 41 I N 2.051 122.331 120.570 -0.482 0.000 2.297 41 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 41 I C -1.514 174.362 176.117 -0.402 0.000 1.033 41 I CA -2.061 58.777 61.300 -0.771 0.000 1.253 41 I CB 0.925 38.300 38.000 -1.042 0.000 1.396 41 I HN -0.082 nan 8.210 nan 0.000 0.476 42 P HA 0.162 nan 4.420 nan 0.000 0.289 42 P C -0.793 176.393 177.300 -0.190 0.000 1.299 42 P CA -0.506 62.478 63.100 -0.193 0.000 0.766 42 P CB 0.600 32.170 31.700 -0.217 0.000 1.226 43 N N -1.559 117.054 118.700 -0.145 0.000 2.483 43 N HA 0.250 4.990 4.740 -0.000 0.000 0.269 43 N C -0.542 174.892 175.510 -0.127 0.000 1.209 43 N CA -0.849 52.121 53.050 -0.134 0.000 0.969 43 N CB 0.510 38.963 38.487 -0.057 0.000 1.173 43 N HN 0.079 nan 8.380 nan 0.000 0.475 44 V N 2.405 122.217 119.914 -0.170 0.000 2.530 44 V HA 0.042 4.162 4.120 -0.000 0.000 0.282 44 V C 0.892 177.016 176.094 0.051 0.000 1.048 44 V CA 0.047 62.301 62.300 -0.077 0.000 0.997 44 V CB 0.691 32.428 31.823 -0.142 0.000 0.987 44 V HN 0.579 nan 8.190 nan 0.000 0.477 45 I N 1.530 122.154 120.570 0.090 0.000 4.227 45 I HA 0.406 4.576 4.170 -0.000 0.000 0.334 45 I C 0.383 176.575 176.117 0.124 0.000 1.341 45 I CA 0.392 61.753 61.300 0.101 0.000 1.123 45 I CB -0.175 37.876 38.000 0.086 0.000 1.097 45 I HN 0.663 nan 8.210 nan 0.000 0.399 46 Q N 0.249 120.139 119.800 0.150 0.000 2.391 46 Q HA 0.619 4.959 4.340 -0.000 0.000 0.279 46 Q C -1.527 174.581 176.000 0.180 0.000 1.028 46 Q CA -0.466 55.426 55.803 0.148 0.000 0.836 46 Q CB 2.304 31.122 28.738 0.134 0.000 1.414 46 Q HN 0.192 nan 8.270 nan 0.000 0.397 47 T N 3.030 117.678 114.554 0.157 0.000 2.879 47 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 47 T C -1.029 173.720 174.700 0.082 0.000 0.993 47 T CA -0.717 61.468 62.100 0.143 0.000 0.975 47 T CB 0.881 69.864 68.868 0.192 0.000 0.981 47 T HN 0.496 nan 8.240 nan 0.000 0.439 48 N N 2.103 120.852 118.700 0.082 0.000 2.471 48 N HA 0.726 5.466 4.740 -0.000 0.000 0.288 48 N C -0.915 174.718 175.510 0.204 0.000 1.220 48 N CA -0.818 52.273 53.050 0.068 0.000 0.893 48 N CB 1.820 40.249 38.487 -0.098 0.000 1.256 48 N HN 0.572 nan 8.380 nan 0.000 0.534 49 M N 0.271 119.986 119.600 0.191 0.000 2.433 49 M HA 0.434 4.913 4.480 -0.000 0.000 0.290 49 M C -1.399 175.070 176.300 0.280 0.000 1.173 49 M CA -0.401 55.052 55.300 0.255 0.000 0.905 49 M CB 1.605 34.286 32.600 0.135 0.000 1.692 49 M HN 0.702 nan 8.290 nan 0.000 0.462 50 S N 2.526 118.442 115.700 0.361 0.000 2.599 50 S HA 0.764 5.234 4.470 -0.000 0.000 0.294 50 S C -1.284 173.479 174.600 0.272 0.000 1.094 50 S CA -0.736 57.649 58.200 0.309 0.000 0.931 50 S CB 1.933 65.373 63.200 0.400 0.000 1.093 50 S HN 0.629 nan 8.310 nan 0.000 0.488 51 F N 1.484 121.494 119.950 0.099 0.000 2.458 51 F HA 0.739 5.266 4.527 -0.000 0.000 0.336 51 F C -0.758 175.091 175.800 0.081 0.000 1.114 51 F CA -0.341 57.698 58.000 0.064 0.000 0.987 51 F CB 1.835 40.856 39.000 0.036 0.000 1.130 51 F HN 0.676 nan 8.300 nan 0.000 0.458 52 S N 5.975 121.191 115.700 -0.807 0.000 2.672 52 S HA 0.496 4.966 4.470 -0.000 0.000 0.291 52 S C -0.653 173.509 174.600 -0.730 0.000 1.145 52 S CA -0.972 56.897 58.200 -0.553 0.000 1.013 52 S CB 1.406 64.551 63.200 -0.091 0.000 1.017 52 S HN 0.535 nan 8.310 nan 0.000 0.487 53 R N 1.844 121.999 120.500 -0.575 0.000 2.734 53 R HA 0.126 4.466 4.340 -0.000 0.000 0.266 53 R C 0.499 176.679 176.300 -0.200 0.000 1.044 53 R CA -0.264 55.641 56.100 -0.325 0.000 1.128 53 R CB 0.341 30.549 30.300 -0.152 0.000 1.010 53 R HN 0.614 nan 8.270 nan 0.000 0.461 54 K N 0.519 120.846 120.400 -0.120 0.000 2.543 54 K HA -0.145 4.175 4.320 -0.000 0.000 0.279 54 K C 0.849 177.399 176.600 -0.084 0.000 1.001 54 K CA 1.481 57.721 56.287 -0.077 0.000 1.088 54 K CB -0.015 32.462 32.500 -0.038 0.000 0.863 54 K HN 0.793 nan 8.250 nan 0.000 0.488 55 G N 2.041 110.790 108.800 -0.086 0.000 2.234 55 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 55 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 55 G C 0.038 174.831 174.900 -0.179 0.000 0.997 55 G CA -0.029 45.010 45.100 -0.102 0.000 0.623 55 G HN 0.588 nan 8.290 nan 0.000 0.514 56 V N 1.265 121.061 119.914 -0.197 0.000 2.694 56 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 56 V C 0.907 176.745 176.094 -0.427 0.000 1.054 56 V CA 0.381 62.513 62.300 -0.280 0.000 1.161 56 V CB 1.538 33.218 31.823 -0.239 0.000 0.916 56 V HN 0.378 nan 8.190 nan 0.000 0.490 57 V N 6.735 126.299 119.914 -0.583 0.000 2.495 57 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 57 V C 0.043 175.689 176.094 -0.747 0.000 1.031 57 V CA -0.818 60.970 62.300 -0.854 0.000 0.871 57 V CB 1.868 33.060 31.823 -1.052 0.000 0.988 57 V HN 0.841 nan 8.190 nan 0.000 0.432 58 R N 2.605 122.546 120.500 -0.932 0.000 2.562 58 R HA 0.831 5.171 4.340 -0.000 0.000 0.298 58 R C 0.196 176.065 176.300 -0.718 0.000 0.961 58 R CA -0.174 55.500 56.100 -0.710 0.000 0.881 58 R CB 2.081 31.973 30.300 -0.681 0.000 1.159 58 R HN 1.092 nan 8.270 nan 0.000 0.450 59 G N 1.528 109.904 108.800 -0.707 0.000 2.334 59 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.315 59 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.315 59 G C -1.586 173.073 174.900 -0.401 0.000 1.284 59 G CA -1.157 43.392 45.100 -0.918 0.000 0.985 59 G HN 0.353 nan 8.290 nan 0.000 0.504 60 L N 1.550 122.697 121.223 -0.127 0.000 2.259 60 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 60 L C 0.226 177.153 176.870 0.095 0.000 1.051 60 L CA -0.676 54.134 54.840 -0.049 0.000 0.824 60 L CB 0.647 42.800 42.059 0.157 0.000 1.206 60 L HN 0.551 nan 8.230 nan 0.000 0.429 61 H N 2.602 121.806 119.070 0.223 0.000 2.502 61 H HA 0.649 5.205 4.556 -0.000 0.000 0.338 61 H C -1.029 174.535 175.328 0.393 0.000 1.155 61 H CA -0.661 55.508 56.048 0.202 0.000 1.237 61 H CB 1.804 31.641 29.762 0.124 0.000 1.534 61 H HN 0.520 nan 8.280 nan 0.000 0.523 62 Y N -1.689 118.828 120.300 0.360 0.000 2.638 62 Y HA 0.377 4.927 4.550 -0.000 0.000 0.335 62 Y C -1.461 174.592 175.900 0.255 0.000 1.155 62 Y CA -1.350 56.948 58.100 0.331 0.000 1.046 62 Y CB 1.148 39.857 38.460 0.415 0.000 1.303 62 Y HN 0.491 nan 8.280 nan 0.000 0.460 63 Q N 1.849 121.879 119.800 0.383 0.000 2.282 63 Q HA 0.479 4.819 4.340 -0.000 0.000 0.260 63 Q C -0.740 175.454 176.000 0.323 0.000 0.964 63 Q CA -1.305 54.641 55.803 0.238 0.000 0.880 63 Q CB 2.448 31.298 28.738 0.187 0.000 1.286 63 Q HN 0.784 nan 8.270 nan 0.000 0.445 64 R N 0.154 120.729 120.500 0.125 0.000 2.615 64 R HA 0.324 4.663 4.340 -0.000 0.000 0.270 64 R C 0.017 176.294 176.300 -0.038 0.000 1.081 64 R CA -0.526 55.513 56.100 -0.101 0.000 1.154 64 R CB 0.532 30.761 30.300 -0.117 0.000 1.063 64 R HN 0.349 nan 8.270 nan 0.000 0.519 65 T N 1.461 115.951 114.554 -0.106 0.000 2.940 65 T HA 0.150 4.499 4.350 -0.000 0.000 0.309 65 T C -1.599 173.079 174.700 -0.037 0.000 1.056 65 T CA -1.383 60.721 62.100 0.007 0.000 1.137 65 T CB 0.578 69.483 68.868 0.061 0.000 0.976 65 T HN 0.689 nan 8.240 nan 0.000 0.547 66 P HA 0.325 nan 4.420 nan 0.000 0.266 66 P C -0.114 177.117 177.300 -0.116 0.000 1.561 66 P CA -0.241 62.828 63.100 -0.051 0.000 1.089 66 P CB 0.327 32.011 31.700 -0.027 0.000 1.534 67 K N 1.255 121.500 120.400 -0.258 0.000 2.811 67 K HA 0.113 4.433 4.320 -0.000 0.000 0.217 67 K C 0.866 177.480 176.600 0.023 0.000 1.115 67 K CA -0.076 56.102 56.287 -0.183 0.000 1.179 67 K CB 0.171 32.419 32.500 -0.421 0.000 0.994 67 K HN 0.401 nan 8.250 nan 0.000 0.464 68 E N 1.044 121.308 120.200 0.107 0.000 2.418 68 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 68 E C -0.742 175.943 176.600 0.141 0.000 1.070 68 E CA 0.303 56.829 56.400 0.210 0.000 0.931 68 E CB 0.790 30.657 29.700 0.278 0.000 0.954 68 E HN 0.120 nan 8.360 nan 0.000 0.439 69 Q N 0.799 120.684 119.800 0.141 0.000 2.323 69 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 69 Q C -0.401 175.643 176.000 0.072 0.000 1.048 69 Q CA -0.848 55.049 55.803 0.157 0.000 0.792 69 Q CB 2.373 31.236 28.738 0.209 0.000 1.280 69 Q HN 0.759 nan 8.270 nan 0.000 0.441 70 G N 1.823 110.719 108.800 0.160 0.000 2.451 70 G HA2 0.616 4.576 3.960 -0.000 0.000 0.303 70 G HA3 0.616 4.576 3.960 -0.000 0.000 0.303 70 G C -0.832 174.213 174.900 0.241 0.000 1.166 70 G CA -0.341 44.834 45.100 0.124 0.000 0.884 70 G HN 0.412 nan 8.290 nan 0.000 0.514 71 K N 0.254 120.723 120.400 0.115 0.000 2.535 71 K HA 0.389 4.708 4.320 -0.000 0.000 0.251 71 K C -1.447 175.344 176.600 0.320 0.000 0.942 71 K CA -0.588 55.843 56.287 0.242 0.000 0.798 71 K CB 2.616 35.202 32.500 0.144 0.000 1.267 71 K HN 0.296 nan 8.250 nan 0.000 0.434 72 I N 3.761 124.597 120.570 0.443 0.000 2.330 72 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 72 I C -0.550 175.810 176.117 0.405 0.000 1.001 72 I CA -0.634 60.940 61.300 0.457 0.000 1.193 72 I CB 0.938 39.228 38.000 0.484 0.000 1.345 72 I HN 0.373 nan 8.210 nan 0.000 0.461 73 I N 6.761 127.474 120.570 0.238 0.000 2.359 73 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 73 I C -0.506 175.773 176.117 0.270 0.000 0.987 73 I CA -0.600 60.768 61.300 0.113 0.000 1.225 73 I CB 0.959 38.924 38.000 -0.057 0.000 1.366 73 I HN 0.370 nan 8.210 nan 0.000 0.466 74 F N 6.330 126.284 119.950 0.006 0.000 2.588 74 F HA 0.639 5.166 4.527 -0.000 0.000 0.310 74 F C -1.049 174.729 175.800 -0.038 0.000 1.082 74 F CA -0.896 57.156 58.000 0.085 0.000 0.929 74 F CB 1.909 41.082 39.000 0.287 0.000 1.254 74 F HN 0.020 nan 8.300 nan 0.000 0.455 75 V N 7.260 126.780 119.914 -0.656 0.000 2.320 75 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 75 V C -1.958 173.757 176.094 -0.632 0.000 1.021 75 V CA -1.014 60.969 62.300 -0.529 0.000 0.813 75 V CB 1.086 32.706 31.823 -0.338 0.000 1.054 75 V HN 0.676 nan 8.190 nan 0.000 0.444 76 P HA -0.004 nan 4.420 nan 0.000 0.225 76 P C 0.269 177.516 177.300 -0.088 0.000 1.156 76 P CA 0.758 63.679 63.100 -0.298 0.000 0.787 76 P CB 0.583 32.226 31.700 -0.094 0.000 0.802 77 K N -0.464 119.876 120.400 -0.099 0.000 2.513 77 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 77 K C 0.027 176.596 176.600 -0.053 0.000 0.939 77 K CA 0.134 56.402 56.287 -0.033 0.000 0.793 77 K CB 1.489 34.006 32.500 0.029 0.000 1.241 77 K HN 0.165 nan 8.250 nan 0.000 0.431 78 G N 2.572 111.339 108.800 -0.054 0.000 2.466 78 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 78 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 78 G C -1.411 173.427 174.900 -0.102 0.000 1.237 78 G CA -0.239 44.825 45.100 -0.061 0.000 0.954 78 G HN 0.774 nan 8.290 nan 0.000 0.580 79 R N -0.139 120.303 120.500 -0.097 0.000 2.678 79 R HA 0.531 4.871 4.340 -0.000 0.000 0.267 79 R C -0.629 175.633 176.300 -0.064 0.000 1.173 79 R CA -0.265 55.782 56.100 -0.089 0.000 1.061 79 R CB 0.597 30.861 30.300 -0.061 0.000 1.262 79 R HN 1.381 nan 8.270 nan 0.000 0.427 80 I N 0.845 121.376 120.570 -0.066 0.000 2.892 80 I HA 0.589 4.759 4.170 -0.000 0.000 0.306 80 I C -1.553 174.612 176.117 0.080 0.000 1.078 80 I CA -1.345 59.954 61.300 -0.001 0.000 1.032 80 I CB 2.117 40.024 38.000 -0.155 0.000 1.229 80 I HN 0.483 nan 8.210 nan 0.000 0.435 81 L N 3.260 124.597 121.223 0.191 0.000 2.262 81 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 81 L C -0.912 176.175 176.870 0.362 0.000 1.035 81 L CA 0.430 55.421 54.840 0.252 0.000 0.820 81 L CB 0.653 42.897 42.059 0.309 0.000 1.204 81 L HN 0.653 nan 8.230 nan 0.000 0.424 82 D N 3.088 123.661 120.400 0.289 0.000 2.168 82 D HA 0.600 5.239 4.640 -0.000 0.000 0.246 82 D C -1.191 175.299 176.300 0.317 0.000 1.050 82 D CA -0.034 54.178 54.000 0.352 0.000 0.857 82 D CB 1.643 42.597 40.800 0.258 0.000 1.169 82 D HN 0.288 nan 8.370 nan 0.000 0.453 83 V N 1.849 121.992 119.914 0.381 0.000 2.656 83 V HA 0.830 4.950 4.120 -0.000 0.000 0.307 83 V C -0.457 175.825 176.094 0.312 0.000 1.051 83 V CA -0.930 61.535 62.300 0.274 0.000 0.893 83 V CB 1.620 33.545 31.823 0.170 0.000 0.999 83 V HN 0.722 nan 8.190 nan 0.000 0.426 84 A N 3.938 126.896 122.820 0.230 0.000 2.343 84 A HA 0.882 5.202 4.320 -0.000 0.000 0.308 84 A C -1.114 176.663 177.584 0.320 0.000 1.092 84 A CA -0.539 51.641 52.037 0.238 0.000 0.751 84 A CB 1.719 20.744 19.000 0.041 0.000 1.203 84 A HN 0.690 nan 8.150 nan 0.000 0.452 85 V N 2.452 122.569 119.914 0.337 0.000 2.448 85 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 85 V C -0.410 175.761 176.094 0.129 0.000 1.025 85 V CA -0.710 61.729 62.300 0.232 0.000 0.859 85 V CB 1.771 33.640 31.823 0.077 0.000 0.988 85 V HN 0.932 nan 8.190 nan 0.000 0.431 86 D N 3.720 124.082 120.400 -0.064 0.000 2.358 86 D HA 0.131 4.771 4.640 -0.000 0.000 0.258 86 D C 0.535 176.657 176.300 -0.297 0.000 1.223 86 D CA 0.065 53.727 54.000 -0.563 0.000 0.886 86 D CB 1.581 42.160 40.800 -0.368 0.000 1.120 86 D HN 0.470 nan 8.370 nan 0.000 0.482 87 V N 2.028 121.778 119.914 -0.274 0.000 2.940 87 V HA 0.402 4.522 4.120 -0.000 0.000 0.366 87 V C 0.361 176.572 176.094 0.195 0.000 1.353 87 V CA -0.677 61.657 62.300 0.056 0.000 1.232 87 V CB -0.579 31.173 31.823 -0.118 0.000 1.278 87 V HN 0.262 nan 8.190 nan 0.000 0.546 88 R N 1.263 121.792 120.500 0.049 0.000 2.204 88 R HA 0.374 4.714 4.340 -0.000 0.000 0.341 88 R C 1.187 177.331 176.300 -0.260 0.000 1.035 88 R CA -0.307 55.754 56.100 -0.066 0.000 0.887 88 R CB 1.457 31.645 30.300 -0.186 0.000 1.114 88 R HN 0.381 nan 8.270 nan 0.000 0.473 89 K N 1.527 121.599 120.400 -0.546 0.000 2.074 89 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 89 K C 1.638 177.828 176.600 -0.682 0.000 1.048 89 K CA 2.135 57.722 56.287 -1.166 0.000 0.926 89 K CB 0.096 32.211 32.500 -0.643 0.000 0.713 89 K HN 0.543 nan 8.250 nan 0.000 0.444 90 S N -0.096 115.400 115.700 -0.340 0.000 2.603 90 S HA -0.010 4.460 4.470 -0.000 0.000 0.220 90 S C 0.705 175.231 174.600 -0.125 0.000 0.967 90 S CA 0.059 58.143 58.200 -0.194 0.000 0.920 90 S CB -0.037 63.090 63.200 -0.123 0.000 0.773 90 S HN 0.270 nan 8.310 nan 0.000 0.529 91 S N 2.199 117.830 115.700 -0.116 0.000 2.564 91 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 91 S C -1.659 172.941 174.600 -0.001 0.000 1.333 91 S CA -1.149 57.021 58.200 -0.051 0.000 1.048 91 S CB 0.755 63.917 63.200 -0.062 0.000 0.900 91 S HN 0.149 nan 8.310 nan 0.000 0.505 92 P HA 0.019 nan 4.420 nan 0.000 0.225 92 P C 0.730 178.045 177.300 0.024 0.000 1.148 92 P CA 0.935 64.042 63.100 0.012 0.000 0.779 92 P CB -0.122 31.578 31.700 0.001 0.000 0.780 93 T N -5.124 109.443 114.554 0.023 0.000 3.248 93 T HA 0.203 4.553 4.350 -0.000 0.000 0.271 93 T C 0.135 174.847 174.700 0.021 0.000 1.005 93 T CA -0.735 61.371 62.100 0.010 0.000 0.902 93 T CB -1.137 67.731 68.868 0.000 0.000 1.102 93 T HN -0.190 nan 8.240 nan 0.000 0.548 94 F N 3.140 123.021 119.950 -0.115 0.000 2.579 94 F HA 0.349 4.875 4.527 -0.000 0.000 0.397 94 F C 1.486 177.218 175.800 -0.114 0.000 1.027 94 F CA 0.992 58.914 58.000 -0.129 0.000 1.217 94 F CB -0.454 38.485 39.000 -0.102 0.000 0.986 94 F HN 0.544 nan 8.300 nan 0.000 0.551 95 G N 4.088 112.517 108.800 -0.619 0.000 2.179 95 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G C 0.505 175.246 174.900 -0.264 0.000 0.977 95 G CA 0.314 45.063 45.100 -0.584 0.000 0.641 95 G HN 0.840 nan 8.290 nan 0.000 0.533 96 K N 0.260 120.558 120.400 -0.171 0.000 2.185 96 K HA 0.597 4.917 4.320 -0.000 0.000 0.271 96 K C 0.136 176.738 176.600 0.004 0.000 1.013 96 K CA -0.713 55.487 56.287 -0.145 0.000 0.943 96 K CB 0.329 32.761 32.500 -0.113 0.000 0.998 96 K HN 0.532 nan 8.250 nan 0.000 0.468 97 Y N -0.363 119.908 120.300 -0.047 0.000 2.576 97 Y HA 0.558 5.108 4.550 -0.000 0.000 0.346 97 Y C -0.975 174.929 175.900 0.006 0.000 1.018 97 Y CA -1.471 56.629 58.100 0.001 0.000 1.050 97 Y CB 0.964 39.404 38.460 -0.034 0.000 1.280 97 Y HN 0.202 nan 8.280 nan 0.000 0.474 98 V N -0.199 119.858 119.914 0.237 0.000 2.628 98 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 98 V C -1.019 175.195 176.094 0.200 0.000 1.045 98 V CA -1.330 61.060 62.300 0.150 0.000 0.905 98 V CB 1.719 33.580 31.823 0.064 0.000 0.997 98 V HN 0.862 nan 8.190 nan 0.000 0.436 99 K N 3.100 123.599 120.400 0.165 0.000 2.292 99 K HA 0.879 5.199 4.320 -0.000 0.000 0.257 99 K C -0.753 175.917 176.600 0.117 0.000 0.940 99 K CA -0.527 55.849 56.287 0.148 0.000 0.811 99 K CB 2.359 34.938 32.500 0.131 0.000 1.120 99 K HN 1.139 nan 8.250 nan 0.000 0.428 100 A N 2.311 125.209 122.820 0.129 0.000 2.427 100 A HA 0.256 4.576 4.320 -0.000 0.000 0.298 100 A C -1.136 176.525 177.584 0.129 0.000 1.036 100 A CA -0.696 51.415 52.037 0.122 0.000 0.701 100 A CB 1.241 20.311 19.000 0.116 0.000 1.250 100 A HN 0.814 nan 8.150 nan 0.000 0.412 101 E N 2.581 122.849 120.200 0.113 0.000 2.223 101 E HA 0.479 4.829 4.350 -0.000 0.000 0.282 101 E C -1.247 175.393 176.600 0.067 0.000 1.046 101 E CA -0.145 56.303 56.400 0.079 0.000 0.857 101 E CB 0.449 30.176 29.700 0.046 0.000 1.055 101 E HN 0.591 nan 8.360 nan 0.000 0.409 102 L N 5.278 126.518 121.223 0.028 0.000 2.341 102 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 102 L C -0.354 176.452 176.870 -0.106 0.000 1.005 102 L CA -0.888 53.953 54.840 0.001 0.000 0.818 102 L CB 1.362 43.437 42.059 0.027 0.000 1.259 102 L HN 0.652 nan 8.230 nan 0.000 0.418 103 N N 0.272 118.864 118.700 -0.180 0.000 3.039 103 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 103 N C -0.090 175.219 175.510 -0.335 0.000 1.497 103 N CA -0.891 52.023 53.050 -0.228 0.000 0.861 103 N CB 0.659 39.034 38.487 -0.187 0.000 1.479 103 N HN 0.560 nan 8.380 nan 0.000 0.547 104 E N -0.974 119.033 120.200 -0.321 0.000 2.427 104 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 104 E C 0.299 176.484 176.600 -0.690 0.000 1.028 104 E CA 0.880 57.037 56.400 -0.404 0.000 0.864 104 E CB -0.063 29.532 29.700 -0.175 0.000 0.813 104 E HN 0.690 nan 8.360 nan 0.000 0.514 105 E N 1.028 120.910 120.200 -0.530 0.000 2.099 105 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 105 E C 1.761 178.016 176.600 -0.575 0.000 0.962 105 E CA 1.015 57.123 56.400 -0.488 0.000 0.826 105 E CB 0.036 29.566 29.700 -0.282 0.000 0.788 105 E HN 0.378 nan 8.360 nan 0.000 0.461 106 N N 0.086 118.446 118.700 -0.567 0.000 2.354 106 N HA -0.175 4.565 4.740 -0.000 0.000 0.179 106 N C 0.058 175.332 175.510 -0.394 0.000 1.021 106 N CA 1.009 53.656 53.050 -0.672 0.000 0.887 106 N CB -0.243 37.481 38.487 -1.271 0.000 0.974 106 N HN 0.135 nan 8.380 nan 0.000 0.437 107 H N -1.763 117.206 119.070 -0.167 0.000 2.822 107 H HA -0.186 4.370 4.556 -0.000 0.000 0.295 107 H C -0.688 174.854 175.328 0.357 0.000 1.151 107 H CA 0.988 57.097 56.048 0.102 0.000 1.151 107 H CB -2.306 27.554 29.762 0.164 0.000 1.343 107 H HN 0.298 nan 8.280 nan 0.000 0.382 108 Y N 0.293 120.708 120.300 0.191 0.000 2.357 108 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 108 Y C 1.376 177.439 175.900 0.272 0.000 1.260 108 Y CA -0.267 57.944 58.100 0.186 0.000 1.425 108 Y CB 0.547 39.059 38.460 0.086 0.000 1.326 108 Y HN 0.050 nan 8.280 nan 0.000 0.580 109 M N 2.815 122.659 119.600 0.405 0.000 2.530 109 M HA 0.445 4.925 4.480 -0.000 0.000 0.307 109 M C -1.271 175.157 176.300 0.212 0.000 1.161 109 M CA -0.583 54.925 55.300 0.347 0.000 0.903 109 M CB 2.561 35.374 32.600 0.356 0.000 1.711 109 M HN 0.336 nan 8.290 nan 0.000 0.451 110 L N 2.287 123.624 121.223 0.190 0.000 2.305 110 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 110 L C -1.330 175.640 176.870 0.167 0.000 1.013 110 L CA -0.330 54.584 54.840 0.124 0.000 0.819 110 L CB 1.316 43.410 42.059 0.058 0.000 1.227 110 L HN 0.805 nan 8.230 nan 0.000 0.417 111 W N 7.841 129.116 121.300 -0.042 0.000 2.331 111 W HA 0.443 5.103 4.660 -0.000 0.000 0.306 111 W C -1.508 174.928 176.519 -0.137 0.000 1.162 111 W CA -0.661 56.648 57.345 -0.060 0.000 1.232 111 W CB 1.078 30.492 29.460 -0.077 0.000 1.235 111 W HN 0.385 nan 8.180 nan 0.000 0.479 112 I N 9.747 129.837 120.570 -0.801 0.000 2.464 112 I HA 0.190 4.360 4.170 -0.000 0.000 0.277 112 I C -1.983 173.399 176.117 -1.225 0.000 1.040 112 I CA -2.177 58.572 61.300 -0.917 0.000 1.153 112 I CB 1.287 39.005 38.000 -0.470 0.000 1.274 112 I HN 0.121 nan 8.210 nan 0.000 0.469 113 P HA 0.173 nan 4.420 nan 0.000 0.271 113 P C -2.488 174.582 177.300 -0.383 0.000 1.244 113 P CA -1.227 61.285 63.100 -0.980 0.000 0.793 113 P CB -0.412 31.025 31.700 -0.438 0.000 0.984 114 P HA 0.056 nan 4.420 nan 0.000 0.265 114 P C 0.883 177.906 177.300 -0.462 0.000 1.187 114 P CA 1.378 64.280 63.100 -0.329 0.000 0.766 114 P CB -0.116 31.354 31.700 -0.384 0.000 0.820 115 G N 0.117 108.307 108.800 -1.016 0.000 2.179 115 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 115 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 115 G C -0.280 174.089 174.900 -0.886 0.000 0.990 115 G CA -0.597 43.595 45.100 -1.514 0.000 0.646 115 G HN 0.382 nan 8.290 nan 0.000 0.517 116 F N 1.070 120.773 119.950 -0.413 0.000 2.538 116 F HA 0.788 5.315 4.527 -0.000 0.000 0.325 116 F C 0.538 176.337 175.800 -0.001 0.000 1.066 116 F CA -0.494 57.401 58.000 -0.175 0.000 0.946 116 F CB 2.133 41.047 39.000 -0.144 0.000 1.199 116 F HN 0.272 nan 8.300 nan 0.000 0.473 117 A N 1.958 124.926 122.820 0.246 0.000 2.274 117 A HA 0.355 4.675 4.320 -0.000 0.000 0.309 117 A C -0.994 176.820 177.584 0.384 0.000 1.226 117 A CA -0.335 51.930 52.037 0.380 0.000 0.853 117 A CB 0.043 19.260 19.000 0.362 0.000 1.146 117 A HN 0.888 nan 8.150 nan 0.000 0.518 118 H N 1.884 121.130 119.070 0.293 0.000 2.459 118 H HA 0.645 5.201 4.556 -0.000 0.000 0.332 118 H C -0.006 175.443 175.328 0.202 0.000 1.094 118 H CA 0.027 56.225 56.048 0.251 0.000 1.224 118 H CB 1.556 31.490 29.762 0.286 0.000 1.449 118 H HN 0.839 nan 8.280 nan 0.000 0.484 119 G N 3.311 112.032 108.800 -0.132 0.000 2.649 119 G HA2 0.484 4.443 3.960 -0.000 0.000 0.290 119 G HA3 0.484 4.443 3.960 -0.000 0.000 0.290 119 G C -1.925 173.012 174.900 0.062 0.000 1.426 119 G CA -0.698 44.215 45.100 -0.312 0.000 0.794 119 G HN 0.618 nan 8.290 nan 0.000 0.483 120 F N -2.040 117.833 119.950 -0.128 0.000 2.713 120 F HA 0.821 5.348 4.527 -0.000 0.000 0.311 120 F C -1.096 174.464 175.800 -0.400 0.000 1.141 120 F CA -1.266 56.708 58.000 -0.044 0.000 0.939 120 F CB 1.987 40.989 39.000 0.002 0.000 1.325 120 F HN 0.656 nan 8.300 nan 0.000 0.453 121 Q N 1.867 121.650 119.800 -0.028 0.000 2.353 121 Q HA 0.776 5.116 4.340 -0.000 0.000 0.268 121 Q C -1.238 174.854 176.000 0.153 0.000 1.045 121 Q CA -1.143 54.537 55.803 -0.205 0.000 0.811 121 Q CB 2.221 30.838 28.738 -0.201 0.000 1.305 121 Q HN 1.138 nan 8.270 nan 0.000 0.447 122 A N 4.980 127.854 122.820 0.090 0.000 2.396 122 A HA 0.242 4.562 4.320 -0.000 0.000 0.279 122 A C 0.430 178.018 177.584 0.007 0.000 1.165 122 A CA -0.227 51.848 52.037 0.065 0.000 0.824 122 A CB -0.016 18.984 19.000 -0.000 0.000 1.100 122 A HN 1.001 nan 8.150 nan 0.000 0.516 123 L N 0.846 122.080 121.223 0.019 0.000 2.341 123 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 123 L C 0.599 177.467 176.870 -0.004 0.000 1.115 123 L CA 0.716 55.566 54.840 0.017 0.000 0.820 123 L CB -0.159 41.917 42.059 0.029 0.000 0.944 123 L HN 0.620 nan 8.230 nan 0.000 0.452 124 E N -1.066 119.123 120.200 -0.019 0.000 2.458 124 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 124 E C -1.277 175.298 176.600 -0.043 0.000 1.004 124 E CA -0.809 55.578 56.400 -0.021 0.000 0.823 124 E CB 1.140 30.833 29.700 -0.011 0.000 1.396 124 E HN -0.176 nan 8.360 nan 0.000 0.463 125 D N 0.888 121.272 120.400 -0.027 0.000 2.531 125 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 125 D C -0.643 175.650 176.300 -0.012 0.000 1.144 125 D CA 0.960 54.928 54.000 -0.053 0.000 0.869 125 D CB 0.339 41.226 40.800 0.144 0.000 1.160 125 D HN 0.120 nan 8.370 nan 0.000 0.484 126 S N 1.332 116.955 115.700 -0.128 0.000 2.540 126 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 126 S C -0.169 174.431 174.600 0.000 0.000 1.123 126 S CA -0.744 57.422 58.200 -0.058 0.000 0.907 126 S CB 1.298 64.419 63.200 -0.130 0.000 1.081 126 S HN 0.259 nan 8.310 nan 0.000 0.476 127 I N 2.588 123.191 120.570 0.055 0.000 2.321 127 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 127 I C -0.785 175.269 176.117 -0.106 0.000 0.998 127 I CA -0.693 60.652 61.300 0.074 0.000 1.227 127 I CB 1.354 39.410 38.000 0.093 0.000 1.368 127 I HN 0.241 nan 8.210 nan 0.000 0.466 128 V N 7.571 127.395 119.914 -0.149 0.000 2.513 128 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 128 V C 0.076 176.021 176.094 -0.249 0.000 1.035 128 V CA -0.562 61.524 62.300 -0.357 0.000 0.889 128 V CB 2.154 33.547 31.823 -0.717 0.000 0.988 128 V HN 0.478 nan 8.190 nan 0.000 0.440 129 I N 4.410 124.839 120.570 -0.236 0.000 2.412 129 I HA 0.450 4.620 4.170 -0.000 0.000 0.296 129 I C -1.314 174.642 176.117 -0.269 0.000 0.987 129 I CA -0.627 60.572 61.300 -0.168 0.000 1.180 129 I CB 1.663 39.570 38.000 -0.154 0.000 1.340 129 I HN 0.532 nan 8.210 nan 0.000 0.455 130 Y N 5.502 125.684 120.300 -0.197 0.000 2.345 130 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 130 Y C -0.577 175.255 175.900 -0.113 0.000 0.959 130 Y CA -0.933 57.133 58.100 -0.058 0.000 1.204 130 Y CB 0.689 39.201 38.460 0.087 0.000 1.135 130 Y HN 0.271 nan 8.280 nan 0.000 0.477 131 F N 4.295 124.410 119.950 0.274 0.000 2.404 131 F HA 0.469 4.996 4.527 -0.000 0.000 0.358 131 F C 0.103 176.000 175.800 0.160 0.000 1.120 131 F CA -0.644 57.453 58.000 0.163 0.000 1.144 131 F CB 0.427 39.443 39.000 0.027 0.000 1.133 131 F HN 0.280 nan 8.300 nan 0.000 0.495 132 I N 2.917 123.678 120.570 0.319 0.000 2.377 132 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 132 I C 0.181 176.441 176.117 0.238 0.000 0.987 132 I CA -0.403 61.060 61.300 0.272 0.000 1.185 132 I CB 1.923 40.057 38.000 0.223 0.000 1.341 132 I HN 0.641 nan 8.210 nan 0.000 0.455 133 T N 0.130 114.863 114.554 0.298 0.000 2.942 133 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 133 T C 0.256 175.193 174.700 0.394 0.000 1.044 133 T CA -0.181 62.094 62.100 0.293 0.000 1.023 133 T CB 1.777 70.879 68.868 0.389 0.000 1.123 133 T HN 0.871 nan 8.240 nan 0.000 0.512 134 H N -0.252 118.897 119.070 0.132 0.000 4.781 134 H HA -0.147 4.409 4.556 -0.000 0.000 0.070 134 H C 0.066 175.451 175.328 0.095 0.000 0.602 134 H CA 2.052 58.169 56.048 0.115 0.000 0.972 134 H CB -1.325 28.518 29.762 0.136 0.000 0.429 134 H HN 0.746 nan 8.280 nan 0.000 0.793 135 N N 0.962 119.806 118.700 0.240 0.000 2.396 135 N HA 0.245 4.985 4.740 -0.000 0.000 0.275 135 N C -0.942 174.656 175.510 0.148 0.000 1.218 135 N CA -0.593 52.549 53.050 0.153 0.000 0.812 135 N CB 2.573 41.129 38.487 0.115 0.000 1.592 135 N HN 0.288 nan 8.380 nan 0.000 0.480 136 E N 0.134 120.408 120.200 0.124 0.000 2.369 136 E HA 0.054 4.403 4.350 -0.000 0.000 0.255 136 E C -0.449 176.253 176.600 0.170 0.000 1.172 136 E CA -0.386 56.104 56.400 0.149 0.000 0.932 136 E CB 0.694 30.474 29.700 0.134 0.000 1.040 136 E HN 0.386 nan 8.360 nan 0.000 0.454 137 Y N 1.219 121.552 120.300 0.056 0.000 2.895 137 Y HA -0.090 4.459 4.550 -0.000 0.000 0.334 137 Y C -0.312 175.621 175.900 0.055 0.000 1.261 137 Y CA 0.489 58.615 58.100 0.042 0.000 1.560 137 Y CB 0.296 38.768 38.460 0.020 0.000 1.253 137 Y HN 0.187 nan 8.280 nan 0.000 0.582 138 S N 8.102 123.591 115.700 -0.352 0.000 2.673 138 S HA 0.368 4.838 4.470 -0.000 0.000 0.256 138 S C -2.000 172.390 174.600 -0.349 0.000 1.141 138 S CA -1.228 56.792 58.200 -0.301 0.000 1.109 138 S CB 1.075 64.308 63.200 0.055 0.000 1.101 138 S HN 0.520 nan 8.310 nan 0.000 0.471 139 P HA -0.075 nan 4.420 nan 0.000 0.215 139 P C -1.500 175.668 177.300 -0.220 0.000 1.157 139 P CA 1.329 64.204 63.100 -0.375 0.000 0.874 139 P CB -0.675 30.834 31.700 -0.318 0.000 0.790 140 P HA -0.133 nan 4.420 nan 0.000 0.226 140 P C 0.685 177.718 177.300 -0.445 0.000 1.153 140 P CA 1.603 64.501 63.100 -0.336 0.000 0.777 140 P CB -0.497 30.955 31.700 -0.413 0.000 0.794 141 H N -1.281 117.722 119.070 -0.112 0.000 2.551 141 H HA 0.212 4.768 4.556 -0.000 0.000 0.271 141 H C 0.532 175.797 175.328 -0.106 0.000 0.984 141 H CA -0.234 55.760 56.048 -0.089 0.000 1.164 141 H CB -0.100 29.628 29.762 -0.057 0.000 1.437 141 H HN 0.223 nan 8.280 nan 0.000 0.550 142 E N 2.017 122.187 120.200 -0.049 0.000 2.376 142 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 142 E C 0.125 176.609 176.600 -0.193 0.000 1.009 142 E CA 0.146 56.484 56.400 -0.104 0.000 0.902 142 E CB 0.748 30.387 29.700 -0.102 0.000 0.972 142 E HN 0.205 nan 8.360 nan 0.000 0.439 143 R N 0.830 121.102 120.500 -0.380 0.000 2.846 143 R HA 0.610 4.950 4.340 -0.000 0.000 0.263 143 R C -0.784 175.136 176.300 -0.634 0.000 1.080 143 R CA -0.635 55.154 56.100 -0.517 0.000 0.961 143 R CB 1.254 31.156 30.300 -0.663 0.000 1.231 143 R HN 0.854 nan 8.270 nan 0.000 0.465 144 c N -1.292 117.106 118.600 -0.336 0.000 3.292 144 c HA 0.777 5.347 4.570 -0.000 0.000 0.338 144 c C -0.658 173.591 174.090 0.266 0.000 1.323 144 c CA -1.078 55.288 56.329 0.062 0.000 1.232 144 c CB 0.643 43.264 42.510 0.185 0.000 1.517 144 c HN 0.891 nan 8.230 nan 0.000 0.470 145 I N -0.492 120.283 120.570 0.342 0.000 2.892 145 I HA 0.771 4.941 4.170 -0.000 0.000 0.306 145 I C -0.020 176.258 176.117 0.269 0.000 1.078 145 I CA -0.324 61.170 61.300 0.323 0.000 1.032 145 I CB 1.951 40.175 38.000 0.374 0.000 1.229 145 I HN 0.865 nan 8.210 nan 0.000 0.435 146 S N 1.788 117.618 115.700 0.217 0.000 2.549 146 S HA 0.137 4.607 4.470 -0.000 0.000 0.279 146 S C 0.761 175.448 174.600 0.144 0.000 1.321 146 S CA -0.164 58.092 58.200 0.093 0.000 1.054 146 S CB 0.299 63.360 63.200 -0.231 0.000 0.899 146 S HN 0.713 nan 8.310 nan 0.000 0.497 147 Y N 3.272 123.623 120.300 0.086 0.000 2.403 147 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 147 Y C 2.269 178.323 175.900 0.257 0.000 1.143 147 Y CA 1.360 59.604 58.100 0.240 0.000 1.257 147 Y CB -1.181 37.389 38.460 0.184 0.000 0.984 147 Y HN 0.577 nan 8.280 nan 0.000 0.550 148 S N -0.454 114.687 115.700 -0.932 0.000 2.507 148 S HA -0.157 4.312 4.470 -0.000 0.000 0.235 148 S C 1.393 175.724 174.600 -0.449 0.000 0.988 148 S CA 0.602 58.278 58.200 -0.874 0.000 0.944 148 S CB -0.772 61.937 63.200 -0.820 0.000 0.762 148 S HN 0.604 nan 8.310 nan 0.000 0.526 149 Y N 1.123 121.261 120.300 -0.271 0.000 2.483 149 Y HA 0.114 4.664 4.550 -0.000 0.000 0.291 149 Y C 0.708 176.383 175.900 -0.375 0.000 1.143 149 Y CA 0.182 58.133 58.100 -0.248 0.000 1.289 149 Y CB -0.014 38.322 38.460 -0.207 0.000 0.983 149 Y HN 0.229 nan 8.280 nan 0.000 0.556 150 I N 0.175 120.509 120.570 -0.393 0.000 2.441 150 I HA 0.096 4.266 4.170 -0.000 0.000 0.295 150 I C -0.396 175.260 176.117 -0.768 0.000 0.994 150 I CA -1.221 59.593 61.300 -0.809 0.000 1.144 150 I CB 1.415 38.517 38.000 -1.497 0.000 1.314 150 I HN -0.114 nan 8.210 nan 0.000 0.445 151 D N 6.301 126.387 120.400 -0.523 0.000 2.483 151 D HA 0.165 4.804 4.640 -0.000 0.000 0.220 151 D C -0.674 175.494 176.300 -0.221 0.000 1.173 151 D CA -0.137 53.703 54.000 -0.267 0.000 0.964 151 D CB 0.067 40.791 40.800 -0.126 0.000 1.046 151 D HN 0.195 nan 8.370 nan 0.000 0.517 152 W N 3.925 125.228 121.300 0.007 0.000 2.218 152 W HA 0.240 4.900 4.660 0.000 0.000 0.326 152 W C -0.864 175.669 176.519 0.023 0.000 1.276 152 W CA -1.670 55.689 57.345 0.022 0.000 1.210 152 W CB 0.578 30.061 29.460 0.039 0.000 1.143 152 W HN 0.345 nan 8.180 nan 0.000 0.563 153 P HA -0.124 nan 4.420 nan 0.000 0.218 153 P C 0.132 177.511 177.300 0.131 0.000 1.149 153 P CA 1.461 64.655 63.100 0.158 0.000 0.817 153 P CB 0.396 32.178 31.700 0.137 0.000 0.785 154 I N 0.488 121.145 120.570 0.144 0.000 2.312 154 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 154 I C 1.565 177.737 176.117 0.093 0.000 1.008 154 I CA -0.543 60.808 61.300 0.085 0.000 1.226 154 I CB 1.437 39.461 38.000 0.041 0.000 1.371 154 I HN -0.217 nan 8.210 nan 0.000 0.468 155 K N 3.717 124.162 120.400 0.074 0.000 2.217 155 K HA -0.067 4.252 4.320 -0.000 0.000 0.202 155 K C 0.177 176.806 176.600 0.049 0.000 1.051 155 K CA 0.923 57.255 56.287 0.075 0.000 0.952 155 K CB 0.091 32.625 32.500 0.056 0.000 0.736 155 K HN 0.504 nan 8.250 nan 0.000 0.453 156 E N 1.718 121.933 120.200 0.024 0.000 2.323 156 E HA 0.034 4.384 4.350 -0.000 0.000 0.313 156 E C -0.795 175.788 176.600 -0.028 0.000 1.236 156 E CA -0.006 56.394 56.400 -0.000 0.000 1.333 156 E CB -0.081 29.615 29.700 -0.007 0.000 1.138 156 E HN -0.114 nan 8.360 nan 0.000 0.492 157 V N 2.566 122.462 119.914 -0.029 0.000 2.637 157 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 157 V C 0.516 176.528 176.094 -0.137 0.000 1.046 157 V CA -0.123 62.116 62.300 -0.100 0.000 1.066 157 V CB 0.644 32.427 31.823 -0.067 0.000 0.968 157 V HN 0.439 nan 8.190 nan 0.000 0.483 158 I N 6.285 126.739 120.570 -0.193 0.000 2.382 158 I HA 0.577 4.747 4.170 -0.000 0.000 0.286 158 I C -0.425 175.533 176.117 -0.265 0.000 1.002 158 I CA -0.108 61.082 61.300 -0.185 0.000 1.135 158 I CB 1.483 39.393 38.000 -0.149 0.000 1.288 158 I HN 0.495 nan 8.210 nan 0.000 0.448 159 I N 4.889 125.301 120.570 -0.264 0.000 2.802 159 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 159 I C 0.009 175.983 176.117 -0.239 0.000 1.176 159 I CA -0.271 60.822 61.300 -0.345 0.000 1.025 159 I CB 2.286 39.947 38.000 -0.565 0.000 1.243 159 I HN 0.670 nan 8.210 nan 0.000 0.424 160 S N 3.561 119.135 115.700 -0.211 0.000 2.603 160 S HA 0.206 4.676 4.470 -0.000 0.000 0.268 160 S C 0.485 175.016 174.600 -0.115 0.000 1.317 160 S CA -0.470 57.651 58.200 -0.133 0.000 1.012 160 S CB 1.265 64.406 63.200 -0.097 0.000 0.926 160 S HN 0.652 nan 8.310 nan 0.000 0.539 161 D N 1.210 121.564 120.400 -0.076 0.000 2.104 161 D HA -0.085 4.554 4.640 -0.000 0.000 0.194 161 D C 1.809 178.084 176.300 -0.041 0.000 0.994 161 D CA 1.498 55.466 54.000 -0.054 0.000 0.830 161 D CB -0.234 40.543 40.800 -0.038 0.000 0.959 161 D HN 0.640 nan 8.370 nan 0.000 0.452 162 K N 0.328 120.706 120.400 -0.036 0.000 2.020 162 K HA -0.151 4.168 4.320 -0.000 0.000 0.212 162 K C 1.629 178.227 176.600 -0.004 0.000 1.050 162 K CA 1.343 57.618 56.287 -0.019 0.000 0.929 162 K CB -0.052 32.436 32.500 -0.020 0.000 0.714 162 K HN 0.081 nan 8.250 nan 0.000 0.443 163 D N 0.741 121.127 120.400 -0.023 0.000 2.219 163 D HA -0.118 4.521 4.640 -0.000 0.000 0.205 163 D C 1.731 178.019 176.300 -0.020 0.000 0.970 163 D CA 0.569 54.557 54.000 -0.019 0.000 0.851 163 D CB -0.106 40.626 40.800 -0.113 0.000 0.943 163 D HN -0.004 nan 8.370 nan 0.000 0.488 164 L N 0.803 121.992 121.223 -0.056 0.000 2.187 164 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 164 L C 1.811 178.718 176.870 0.062 0.000 1.100 164 L CA 1.516 56.365 54.840 0.015 0.000 0.765 164 L CB -0.170 41.878 42.059 -0.019 0.000 0.904 164 L HN -0.057 nan 8.230 nan 0.000 0.437 165 Q N -1.495 118.327 119.800 0.037 0.000 2.425 165 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 165 Q C 0.603 176.633 176.000 0.050 0.000 0.933 165 Q CA 0.066 55.890 55.803 0.035 0.000 0.939 165 Q CB -0.523 28.225 28.738 0.016 0.000 1.044 165 Q HN 0.426 nan 8.270 nan 0.000 0.513 166 c N 4.396 123.042 118.600 0.078 0.000 2.611 166 c HA 0.110 4.680 4.570 -0.000 0.000 0.416 166 c C -1.370 172.767 174.090 0.078 0.000 1.366 166 c CA -0.994 55.391 56.329 0.094 0.000 1.761 166 c CB -0.281 42.311 42.510 0.136 0.000 2.619 166 c HN 0.308 nan 8.230 nan 0.000 0.606 167 P HA 0.179 nan 4.420 nan 0.000 0.276 167 P C -0.228 177.137 177.300 0.108 0.000 1.261 167 P CA -0.041 63.106 63.100 0.078 0.000 0.800 167 P CB 0.529 32.284 31.700 0.092 0.000 1.066 168 S N 0.384 116.138 115.700 0.089 0.000 2.576 168 S HA -0.033 4.437 4.470 -0.000 0.000 0.272 168 S C 1.407 176.169 174.600 0.270 0.000 1.352 168 S CA -0.490 57.820 58.200 0.183 0.000 1.021 168 S CB -0.230 63.050 63.200 0.132 0.000 0.887 168 S HN 0.375 nan 8.310 nan 0.000 0.542 169 L N 1.311 122.747 121.223 0.354 0.000 2.043 169 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 169 L C 2.363 179.352 176.870 0.200 0.000 1.075 169 L CA 2.071 57.019 54.840 0.180 0.000 0.752 169 L CB -1.217 40.795 42.059 -0.080 0.000 0.891 169 L HN 0.863 nan 8.230 nan 0.000 0.432 170 E N -0.714 119.593 120.200 0.179 0.000 2.072 170 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 170 E C 2.016 178.693 176.600 0.128 0.000 0.985 170 E CA 1.081 57.573 56.400 0.153 0.000 0.801 170 E CB -0.096 29.675 29.700 0.119 0.000 0.750 170 E HN 0.240 nan 8.360 nan 0.000 0.452 171 K N 0.107 120.578 120.400 0.119 0.000 2.361 171 K HA 0.241 4.561 4.320 -0.000 0.000 0.196 171 K C 0.451 177.114 176.600 0.105 0.000 1.039 171 K CA 0.333 56.676 56.287 0.093 0.000 1.001 171 K CB 0.083 32.627 32.500 0.074 0.000 0.795 171 K HN 0.085 nan 8.250 nan 0.000 0.495 172 A N 1.630 124.537 122.820 0.146 0.000 2.407 172 A HA 0.130 4.450 4.320 -0.000 0.000 0.248 172 A C -0.482 177.195 177.584 0.156 0.000 1.082 172 A CA -0.272 51.867 52.037 0.170 0.000 0.785 172 A CB 0.093 19.246 19.000 0.256 0.000 1.020 172 A HN 0.148 nan 8.150 nan 0.000 0.489 173 E N 0.632 120.914 120.200 0.136 0.000 2.159 173 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 173 E C 0.424 177.131 176.600 0.178 0.000 1.138 173 E CA 0.000 56.465 56.400 0.108 0.000 0.915 173 E CB 0.326 30.058 29.700 0.054 0.000 1.028 173 E HN 0.579 nan 8.360 nan 0.000 0.423 174 V N 0.328 120.302 119.914 0.099 0.000 3.420 174 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 174 V C -0.102 175.909 176.094 -0.138 0.000 1.201 174 V CA -0.880 61.443 62.300 0.039 0.000 0.995 174 V CB 0.549 32.460 31.823 0.147 0.000 1.244 174 V HN 0.298 nan 8.190 nan 0.000 0.466 175 F N 0.735 120.634 119.950 -0.086 0.000 2.371 175 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 175 F C 0.966 176.692 175.800 -0.124 0.000 1.107 175 F CA -0.323 57.624 58.000 -0.088 0.000 1.137 175 F CB 0.217 39.140 39.000 -0.127 0.000 1.214 175 F HN 0.538 nan 8.300 nan 0.000 0.536 176 D N 0.000 120.440 120.400 0.067 0.000 6.856 176 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 176 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 176 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683