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 3gpj_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.720 174.700 0.033 0.000 1.109 1 T CA 0.000 62.119 62.100 0.031 0.000 1.349 1 T CB 0.000 68.884 68.868 0.026 0.000 0.612 2 S N 2.383 118.098 115.700 0.025 0.000 2.756 2 S HA 0.750 5.220 4.470 0.000 0.000 0.303 2 S C -0.442 174.160 174.600 0.004 0.000 1.135 2 S CA -0.789 57.422 58.200 0.018 0.000 1.066 2 S CB 0.198 63.411 63.200 0.022 0.000 1.008 2 S HN 0.697 nan 8.310 nan 0.000 0.482 3 I N 1.292 121.862 120.570 0.000 0.000 2.686 3 I HA 0.809 4.979 4.170 0.000 0.000 0.295 3 I C -0.871 175.243 176.117 -0.005 0.000 1.114 3 I CA -1.163 60.138 61.300 0.002 0.000 1.038 3 I CB 2.089 40.096 38.000 0.012 0.000 1.238 3 I HN 0.681 nan 8.210 nan 0.000 0.420 4 M N 4.127 123.730 119.600 0.005 0.000 2.569 4 M HA 0.940 5.420 4.480 0.000 0.000 0.279 4 M C -1.923 174.410 176.300 0.056 0.000 1.253 4 M CA -0.668 54.646 55.300 0.023 0.000 0.867 4 M CB 2.487 35.092 32.600 0.008 0.000 1.727 4 M HN 0.779 nan 8.290 nan 0.000 0.467 5 A N 1.747 124.621 122.820 0.090 0.000 2.381 5 A HA 0.776 5.096 4.320 0.000 0.000 0.299 5 A C -1.351 176.341 177.584 0.180 0.000 1.049 5 A CA -0.696 51.411 52.037 0.115 0.000 0.715 5 A CB 1.683 20.735 19.000 0.087 0.000 1.222 5 A HN 0.740 nan 8.150 nan 0.000 0.428 6 V N 2.132 122.183 119.914 0.228 0.000 2.444 6 V HA 0.618 4.738 4.120 0.000 0.000 0.294 6 V C 0.469 176.776 176.094 0.354 0.000 1.022 6 V CA -0.328 62.160 62.300 0.314 0.000 0.850 6 V CB 1.592 33.664 31.823 0.415 0.000 0.992 6 V HN 1.045 nan 8.190 nan 0.000 0.426 7 T N 2.626 117.376 114.554 0.327 0.000 2.856 7 T HA 0.773 5.123 4.350 0.000 0.000 0.292 7 T C -0.559 174.376 174.700 0.392 0.000 0.980 7 T CA -0.284 61.983 62.100 0.279 0.000 1.091 7 T CB 0.964 69.931 68.868 0.166 0.000 0.936 7 T HN 0.724 nan 8.240 nan 0.000 0.503 8 F N -0.246 119.787 119.950 0.140 0.000 2.849 8 F HA 0.630 5.157 4.527 0.000 0.000 0.341 8 F C 0.027 175.869 175.800 0.070 0.000 1.185 8 F CA -1.921 56.133 58.000 0.090 0.000 1.007 8 F CB 1.176 40.216 39.000 0.066 0.000 1.454 8 F HN 0.600 nan 8.300 nan 0.000 0.518 9 K N 2.318 122.853 120.400 0.226 0.000 2.166 9 K HA -0.101 4.219 4.320 0.000 0.000 0.258 9 K C 0.776 177.298 176.600 -0.130 0.000 1.207 9 K CA 0.046 56.379 56.287 0.077 0.000 1.227 9 K CB 0.113 32.730 32.500 0.195 0.000 0.872 9 K HN 0.649 nan 8.250 nan 0.000 0.426 10 K N 3.528 123.858 120.400 -0.117 0.000 3.032 10 K HA -0.152 4.168 4.320 0.000 0.000 0.233 10 K C 0.231 176.779 176.600 -0.086 0.000 0.779 10 K CA 0.932 57.177 56.287 -0.069 0.000 0.962 10 K CB -0.603 31.871 32.500 -0.042 0.000 0.823 10 K HN 0.801 nan 8.250 nan 0.000 0.444 11 G N -0.975 107.269 108.800 -0.927 0.000 3.054 11 G HA2 0.379 4.339 3.960 0.000 0.000 0.201 11 G HA3 0.379 4.339 3.960 0.000 0.000 0.201 11 G C -0.731 173.949 174.900 -0.367 0.000 1.694 11 G CA 0.083 44.965 45.100 -0.363 0.000 0.742 11 G HN 0.193 nan 8.290 nan 0.000 0.790 12 V N -0.159 119.687 119.914 -0.113 0.000 3.167 12 V HA 0.614 4.734 4.120 0.000 0.000 0.293 12 V C -1.817 174.459 176.094 0.303 0.000 1.379 12 V CA -0.771 61.636 62.300 0.178 0.000 1.019 12 V CB 2.126 34.036 31.823 0.145 0.000 1.115 12 V HN 0.486 nan 8.190 nan 0.000 0.442 13 I N 5.250 126.002 120.570 0.304 0.000 2.533 13 I HA 0.504 4.674 4.170 0.000 0.000 0.290 13 I C -1.381 174.801 176.117 0.108 0.000 1.056 13 I CA -0.750 60.656 61.300 0.177 0.000 1.057 13 I CB 1.981 40.073 38.000 0.154 0.000 1.240 13 I HN 0.359 nan 8.210 nan 0.000 0.423 14 L N 4.728 125.972 121.223 0.034 0.000 2.325 14 L HA 0.848 5.188 4.340 0.000 0.000 0.278 14 L C 0.382 177.258 176.870 0.011 0.000 1.023 14 L CA -0.043 54.818 54.840 0.035 0.000 0.811 14 L CB 1.779 43.858 42.059 0.033 0.000 1.249 14 L HN 0.688 nan 8.230 nan 0.000 0.431 15 G N 0.737 109.548 108.800 0.019 0.000 2.612 15 G HA2 0.902 4.862 3.960 0.000 0.000 0.298 15 G HA3 0.902 4.862 3.960 0.000 0.000 0.298 15 G C -1.854 173.048 174.900 0.003 0.000 1.336 15 G CA -0.168 44.931 45.100 -0.001 0.000 0.953 15 G HN 0.859 nan 8.290 nan 0.000 0.482 16 A N 0.870 123.688 122.820 -0.003 0.000 2.601 16 A HA 0.709 5.029 4.320 0.000 0.000 0.291 16 A C -1.332 176.248 177.584 -0.007 0.000 1.075 16 A CA -0.665 51.373 52.037 0.002 0.000 0.671 16 A CB 1.401 20.415 19.000 0.023 0.000 1.277 16 A HN 0.929 nan 8.150 nan 0.000 0.417 17 D N 0.406 120.803 120.400 -0.006 0.000 2.225 17 D HA 0.664 5.304 4.640 0.000 0.000 0.249 17 D C 0.841 177.139 176.300 -0.004 0.000 1.052 17 D CA 0.139 54.132 54.000 -0.013 0.000 0.909 17 D CB 1.826 42.618 40.800 -0.013 0.000 1.186 17 D HN 0.852 nan 8.370 nan 0.000 0.431 18 L N -0.444 120.711 121.223 -0.114 0.000 2.432 18 L HA -0.161 4.179 4.340 0.000 0.000 0.483 18 L C 0.298 177.147 176.870 -0.034 0.000 1.912 18 L CA 0.519 55.286 54.840 -0.121 0.000 3.069 18 L CB -0.916 40.945 42.059 -0.329 0.000 1.548 18 L HN 0.880 nan 8.230 nan 0.000 0.814 19 R N 0.523 121.013 120.500 -0.017 0.000 8.489 19 R HA 0.112 4.452 4.340 0.000 0.000 0.247 19 R C -1.534 174.756 176.300 -0.017 0.000 0.818 19 R CA 0.659 56.743 56.100 -0.028 0.000 2.069 19 R CB -0.418 29.863 30.300 -0.031 0.000 1.126 19 R HN 0.415 nan 8.270 nan 0.000 1.010 20 T N 1.387 115.925 114.554 -0.027 0.000 2.847 20 T HA 0.584 4.934 4.350 0.000 0.000 0.291 20 T C -0.043 174.640 174.700 -0.027 0.000 0.998 20 T CA -0.243 61.851 62.100 -0.011 0.000 0.967 20 T CB 1.683 70.552 68.868 0.003 0.000 0.954 20 T HN 0.615 nan 8.240 nan 0.000 0.441 21 T N -0.743 113.806 114.554 -0.009 0.000 2.940 21 T HA 0.773 5.123 4.350 0.000 0.000 0.288 21 T C -0.074 174.651 174.700 0.042 0.000 1.033 21 T CA -0.940 61.157 62.100 -0.005 0.000 1.033 21 T CB 1.659 70.525 68.868 -0.003 0.000 1.079 21 T HN 0.767 nan 8.240 nan 0.000 0.496 22 T N -0.929 113.676 114.554 0.085 0.000 3.064 22 T HA 0.670 5.020 4.350 0.000 0.000 0.367 22 T C 0.892 175.660 174.700 0.112 0.000 1.202 22 T CA -0.086 62.074 62.100 0.101 0.000 1.133 22 T CB 0.215 69.161 68.868 0.130 0.000 1.074 22 T HN 1.752 nan 8.240 nan 0.000 0.519 23 G N 2.825 111.672 108.800 0.079 0.000 2.527 23 G HA2 -0.023 3.937 3.960 0.000 0.000 0.262 23 G HA3 -0.023 3.937 3.960 0.000 0.000 0.262 23 G C 0.887 175.835 174.900 0.080 0.000 1.153 23 G CA -0.031 45.114 45.100 0.075 0.000 0.954 23 G HN 1.590 nan 8.290 nan 0.000 0.552 24 A N -0.925 121.953 122.820 0.096 0.000 2.308 24 A HA 0.593 4.913 4.320 0.000 0.000 0.217 24 A C 0.644 178.298 177.584 0.117 0.000 1.216 24 A CA 1.146 53.234 52.037 0.087 0.000 0.864 24 A CB 0.002 19.048 19.000 0.077 0.000 0.902 24 A HN 1.479 nan 8.150 nan 0.000 0.499 25 Y N 0.585 120.893 120.300 0.014 0.000 2.316 25 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 25 Y C -0.090 175.817 175.900 0.012 0.000 1.083 25 Y CA -1.304 56.802 58.100 0.011 0.000 1.206 25 Y CB 0.447 38.913 38.460 0.010 0.000 1.195 25 Y HN 0.141 nan 8.280 nan 0.000 0.497 26 I N 7.663 127.812 120.570 -0.702 0.000 2.278 26 I HA 0.149 4.319 4.170 0.000 0.000 0.296 26 I C 1.101 176.750 176.117 -0.781 0.000 1.121 26 I CA 0.083 61.062 61.300 -0.535 0.000 1.267 26 I CB 0.577 38.366 38.000 -0.352 0.000 1.447 26 I HN 0.895 nan 8.210 nan 0.000 0.509 27 A N 5.200 127.790 122.820 -0.384 0.000 2.015 27 A HA -0.091 4.229 4.320 0.000 0.000 0.219 27 A C 0.973 178.510 177.584 -0.079 0.000 1.163 27 A CA 1.296 53.267 52.037 -0.110 0.000 0.646 27 A CB -0.176 18.871 19.000 0.078 0.000 0.806 27 A HN 0.688 nan 8.150 nan 0.000 0.448 28 N N -1.345 117.293 118.700 -0.104 0.000 2.503 28 N HA 0.181 4.921 4.740 0.000 0.000 0.287 28 N C 0.125 175.592 175.510 -0.072 0.000 1.096 28 N CA -0.419 52.596 53.050 -0.059 0.000 0.936 28 N CB 1.190 39.667 38.487 -0.016 0.000 1.570 28 N HN 0.310 nan 8.380 nan 0.000 0.504 29 R N 1.358 121.817 120.500 -0.067 0.000 2.362 29 R HA 0.206 4.546 4.340 0.000 0.000 0.227 29 R C 0.294 176.572 176.300 -0.036 0.000 0.905 29 R CA 0.374 56.438 56.100 -0.061 0.000 1.067 29 R CB -0.076 30.181 30.300 -0.071 0.000 1.078 29 R HN 0.194 nan 8.270 nan 0.000 0.516 30 V N -2.224 117.677 119.914 -0.022 0.000 3.070 30 V HA 0.278 4.398 4.120 0.000 0.000 0.345 30 V C 0.062 176.158 176.094 0.003 0.000 1.403 30 V CA -0.685 61.610 62.300 -0.009 0.000 1.155 30 V CB 0.270 32.090 31.823 -0.005 0.000 1.140 30 V HN 0.007 nan 8.190 nan 0.000 0.505 31 T N 2.377 116.932 114.554 0.002 0.000 2.908 31 T HA 0.113 4.463 4.350 0.000 0.000 0.325 31 T C -0.090 174.627 174.700 0.028 0.000 1.092 31 T CA 1.178 63.288 62.100 0.016 0.000 1.125 31 T CB 0.603 69.479 68.868 0.014 0.000 1.016 31 T HN 0.663 nan 8.240 nan 0.000 0.550 32 D N 1.142 121.569 120.400 0.045 0.000 2.462 32 D HA 0.228 4.869 4.640 0.000 0.000 0.249 32 D C 0.536 176.884 176.300 0.080 0.000 1.117 32 D CA -0.599 53.440 54.000 0.066 0.000 0.900 32 D CB 0.521 41.371 40.800 0.083 0.000 1.039 32 D HN 0.366 nan 8.370 nan 0.000 0.516 33 K N 2.086 122.529 120.400 0.072 0.000 2.525 33 K HA 0.148 4.468 4.320 0.000 0.000 0.192 33 K C 0.400 177.066 176.600 0.110 0.000 1.029 33 K CA 0.266 56.598 56.287 0.075 0.000 1.029 33 K CB 0.399 32.930 32.500 0.052 0.000 0.814 33 K HN 0.359 nan 8.250 nan 0.000 0.503 34 L N 2.139 123.454 121.223 0.154 0.000 2.270 34 L HA 0.174 4.514 4.340 0.000 0.000 0.286 34 L C -0.333 176.753 176.870 0.361 0.000 1.059 34 L CA -0.305 54.689 54.840 0.257 0.000 0.839 34 L CB 0.911 43.113 42.059 0.238 0.000 1.221 34 L HN -0.056 nan 8.230 nan 0.000 0.431 35 T N 2.670 117.398 114.554 0.290 0.000 2.824 35 T HA 0.324 4.674 4.350 0.000 0.000 0.280 35 T C 0.059 174.720 174.700 -0.066 0.000 0.995 35 T CA -0.604 61.573 62.100 0.128 0.000 1.009 35 T CB 1.915 70.842 68.868 0.099 0.000 0.955 35 T HN 0.397 nan 8.240 nan 0.000 0.452 36 R N 2.955 123.104 120.500 -0.585 0.000 2.205 36 R HA 0.306 4.646 4.340 0.000 0.000 0.342 36 R C 1.088 177.095 176.300 -0.488 0.000 1.058 36 R CA -0.186 55.209 56.100 -1.175 0.000 0.904 36 R CB 0.383 29.643 30.300 -1.733 0.000 1.089 36 R HN 0.625 nan 8.270 nan 0.000 0.471 37 V N 0.810 120.579 119.914 -0.242 0.000 2.992 37 V HA 0.188 4.308 4.120 0.000 0.000 0.250 37 V C 0.434 176.540 176.094 0.020 0.000 1.090 37 V CA 0.673 62.946 62.300 -0.045 0.000 1.101 37 V CB -0.442 31.434 31.823 0.087 0.000 0.743 37 V HN 0.743 nan 8.190 nan 0.000 0.468 38 H N -1.321 117.664 119.070 -0.140 0.000 2.947 38 H HA 0.391 4.947 4.556 0.000 0.000 0.290 38 H C 0.547 175.861 175.328 -0.025 0.000 1.430 38 H CA -0.123 55.890 56.048 -0.058 0.000 1.189 38 H CB 1.398 31.165 29.762 0.008 0.000 1.875 38 H HN -0.120 nan 8.280 nan 0.000 0.568 39 D N 0.572 120.750 120.400 -0.371 0.000 2.103 39 D HA -0.126 4.514 4.640 0.000 0.000 0.190 39 D C 0.077 176.528 176.300 0.250 0.000 0.997 39 D CA 1.625 55.577 54.000 -0.080 0.000 0.833 39 D CB 0.225 40.944 40.800 -0.135 0.000 0.961 39 D HN 0.324 nan 8.370 nan 0.000 0.447 40 K N -0.105 120.486 120.400 0.319 0.000 3.045 40 K HA 0.384 4.704 4.320 0.000 0.000 0.211 40 K C -0.467 176.407 176.600 0.457 0.000 1.141 40 K CA -0.063 56.478 56.287 0.424 0.000 1.036 40 K CB 1.207 33.922 32.500 0.359 0.000 0.851 40 K HN 0.051 nan 8.250 nan 0.000 0.462 41 I N 0.987 121.859 120.570 0.504 0.000 2.503 41 I HA 0.325 4.495 4.170 0.000 0.000 0.282 41 I C -1.218 175.160 176.117 0.436 0.000 1.059 41 I CA -0.752 60.801 61.300 0.422 0.000 1.081 41 I CB 0.930 39.094 38.000 0.275 0.000 1.210 41 I HN 0.062 nan 8.210 nan 0.000 0.450 42 W N 5.775 127.171 121.300 0.159 0.000 2.804 42 W HA 0.736 5.396 4.660 0.000 0.000 0.352 42 W C -0.154 176.437 176.519 0.120 0.000 1.153 42 W CA -0.699 56.732 57.345 0.143 0.000 1.119 42 W CB 1.300 30.827 29.460 0.112 0.000 1.448 42 W HN 0.540 nan 8.180 nan 0.000 0.600 43 C N -0.919 118.583 119.300 0.336 0.000 3.171 43 C HA 0.862 5.322 4.460 0.000 0.000 0.308 43 C C -0.841 174.221 174.990 0.121 0.000 1.334 43 C CA -1.096 57.995 59.018 0.121 0.000 1.473 43 C CB 0.947 28.645 27.740 -0.070 0.000 1.866 43 C HN 0.635 nan 8.230 nan 0.000 0.465 44 C N 2.047 121.364 119.300 0.028 0.000 2.298 44 C HA 0.702 5.162 4.460 0.000 0.000 0.323 44 C C 0.250 175.240 174.990 -0.001 0.000 1.284 44 C CA -0.323 58.718 59.018 0.039 0.000 1.577 44 C CB 0.028 27.786 27.740 0.031 0.000 2.249 44 C HN 0.928 nan 8.230 nan 0.000 0.497 45 R N 2.343 122.860 120.500 0.029 0.000 2.294 45 R HA 0.616 4.956 4.340 0.000 0.000 0.319 45 R C -0.187 176.128 176.300 0.025 0.000 0.984 45 R CA 0.121 56.235 56.100 0.023 0.000 0.861 45 R CB 1.468 31.799 30.300 0.052 0.000 1.104 45 R HN 0.879 nan 8.270 nan 0.000 0.451 46 S N 1.102 116.813 115.700 0.018 0.000 2.549 46 S HA 0.895 5.365 4.470 0.000 0.000 0.280 46 S C 0.061 174.677 174.600 0.026 0.000 1.109 46 S CA -0.132 58.081 58.200 0.022 0.000 0.905 46 S CB 2.432 65.642 63.200 0.017 0.000 1.081 46 S HN 0.945 nan 8.310 nan 0.000 0.477 47 G N 1.206 110.023 108.800 0.029 0.000 2.428 47 G HA2 0.132 4.092 3.960 0.000 0.000 0.202 47 G HA3 0.132 4.092 3.960 0.000 0.000 0.202 47 G C -0.148 174.772 174.900 0.034 0.000 1.247 47 G CA -0.341 44.777 45.100 0.031 0.000 1.020 47 G HN 1.904 nan 8.290 nan 0.000 0.529 48 S N 0.382 116.103 115.700 0.035 0.000 2.552 48 S HA 0.470 4.940 4.470 0.000 0.000 0.289 48 S C 1.720 176.345 174.600 0.040 0.000 1.304 48 S CA 0.862 59.084 58.200 0.036 0.000 1.063 48 S CB 0.869 64.090 63.200 0.034 0.000 0.848 48 S HN 2.161 nan 8.310 nan 0.000 0.499 49 A N 5.320 128.163 122.820 0.039 0.000 1.898 49 A HA 0.259 4.579 4.320 0.000 0.000 0.214 49 A C 2.395 180.005 177.584 0.043 0.000 1.183 49 A CA 1.289 53.352 52.037 0.042 0.000 0.622 49 A CB -1.370 17.653 19.000 0.038 0.000 0.824 49 A HN 1.266 nan 8.150 nan 0.000 0.444 50 A N 0.142 122.985 122.820 0.037 0.000 1.978 50 A HA -0.198 4.122 4.320 0.000 0.000 0.220 50 A C 1.695 179.302 177.584 0.039 0.000 1.170 50 A CA 2.062 54.119 52.037 0.034 0.000 0.636 50 A CB -0.467 18.549 19.000 0.028 0.000 0.810 50 A HN 0.468 nan 8.150 nan 0.000 0.448 51 D N -0.825 119.601 120.400 0.044 0.000 2.149 51 D HA -0.070 4.570 4.640 0.000 0.000 0.206 51 D C 2.417 178.761 176.300 0.074 0.000 0.967 51 D CA 2.114 56.146 54.000 0.052 0.000 0.848 51 D CB -0.805 40.025 40.800 0.049 0.000 0.998 51 D HN 0.582 nan 8.370 nan 0.000 0.474 52 T N -1.097 113.503 114.554 0.077 0.000 2.833 52 T HA -0.151 4.199 4.350 0.000 0.000 0.269 52 T C 1.929 176.700 174.700 0.118 0.000 1.054 52 T CA 1.067 63.230 62.100 0.105 0.000 1.135 52 T CB -0.285 68.632 68.868 0.082 0.000 0.869 52 T HN 0.097 nan 8.240 nan 0.000 0.466 53 Q N 0.837 120.687 119.800 0.084 0.000 2.046 53 Q HA 0.112 4.452 4.340 0.000 0.000 0.200 53 Q C 2.850 178.890 176.000 0.066 0.000 0.975 53 Q CA 1.391 57.238 55.803 0.074 0.000 0.836 53 Q CB -0.433 28.336 28.738 0.051 0.000 0.896 53 Q HN 0.722 nan 8.270 nan 0.000 0.428 54 A N 0.796 123.649 122.820 0.055 0.000 1.902 54 A HA -0.173 4.147 4.320 0.000 0.000 0.217 54 A C 1.997 179.611 177.584 0.050 0.000 1.181 54 A CA 1.107 53.167 52.037 0.038 0.000 0.623 54 A CB -0.609 18.409 19.000 0.030 0.000 0.818 54 A HN 0.307 nan 8.150 nan 0.000 0.443 55 I N -0.424 120.199 120.570 0.088 0.000 2.202 55 I HA -0.268 3.902 4.170 0.000 0.000 0.242 55 I C 3.030 179.199 176.117 0.087 0.000 1.091 55 I CA 1.013 62.380 61.300 0.111 0.000 1.368 55 I CB -0.463 37.660 38.000 0.205 0.000 1.058 55 I HN 0.375 nan 8.210 nan 0.000 0.410 56 A N 0.806 123.735 122.820 0.183 0.000 1.865 56 A HA -0.283 4.037 4.320 0.000 0.000 0.217 56 A C 1.951 179.552 177.584 0.029 0.000 1.191 56 A CA 2.336 54.477 52.037 0.173 0.000 0.623 56 A CB -0.803 18.332 19.000 0.225 0.000 0.826 56 A HN 0.348 nan 8.150 nan 0.000 0.444 57 D N -0.070 120.352 120.400 0.037 0.000 2.133 57 D HA -0.171 4.469 4.640 0.000 0.000 0.192 57 D C 1.771 178.078 176.300 0.011 0.000 1.001 57 D CA 1.434 55.443 54.000 0.015 0.000 0.844 57 D CB -0.398 40.406 40.800 0.006 0.000 0.944 57 D HN 0.531 nan 8.370 nan 0.000 0.447 58 I N 0.071 120.641 120.570 -0.000 0.000 2.286 58 I HA -0.214 3.956 4.170 0.000 0.000 0.248 58 I C 2.311 178.485 176.117 0.095 0.000 1.115 58 I CA 0.453 61.765 61.300 0.021 0.000 1.392 58 I CB 0.012 38.028 38.000 0.026 0.000 1.065 58 I HN -0.083 nan 8.210 nan 0.000 0.418 59 V N 0.426 120.304 119.914 -0.060 0.000 2.270 59 V HA -0.337 3.783 4.120 0.000 0.000 0.245 59 V C 2.464 178.511 176.094 -0.078 0.000 1.043 59 V CA 2.153 64.338 62.300 -0.191 0.000 1.014 59 V CB -0.711 30.647 31.823 -0.775 0.000 0.645 59 V HN 0.506 nan 8.190 nan 0.000 0.447 60 Q N -0.590 119.174 119.800 -0.060 0.000 2.096 60 Q HA -0.325 4.015 4.340 0.000 0.000 0.208 60 Q C 2.230 178.239 176.000 0.015 0.000 0.993 60 Q CA 2.771 58.566 55.803 -0.013 0.000 0.862 60 Q CB -0.491 28.243 28.738 -0.006 0.000 0.915 60 Q HN 0.800 nan 8.270 nan 0.000 0.416 61 Y N -0.171 120.082 120.300 -0.078 0.000 2.165 61 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 61 Y C 2.049 177.892 175.900 -0.095 0.000 1.155 61 Y CA 2.132 60.168 58.100 -0.106 0.000 1.164 61 Y CB -0.378 37.975 38.460 -0.178 0.000 0.978 61 Y HN 0.289 nan 8.280 nan 0.000 0.513 62 H N 0.205 119.139 119.070 -0.226 0.000 2.423 62 H HA -0.058 4.498 4.556 0.000 0.000 0.297 62 H C 2.238 177.444 175.328 -0.203 0.000 1.075 62 H CA 1.855 57.731 56.048 -0.287 0.000 1.342 62 H CB -0.121 29.597 29.762 -0.074 0.000 1.395 62 H HN 0.421 nan 8.280 nan 0.000 0.530 63 L N 0.274 121.476 121.223 -0.034 0.000 2.240 63 L HA -0.085 4.255 4.340 0.000 0.000 0.211 63 L C 2.523 179.398 176.870 0.009 0.000 1.106 63 L CA 0.854 55.658 54.840 -0.059 0.000 0.793 63 L CB -0.206 41.780 42.059 -0.121 0.000 0.927 63 L HN 0.248 nan 8.230 nan 0.000 0.446 64 E N 0.875 121.052 120.200 -0.040 0.000 2.047 64 E HA -0.258 4.092 4.350 0.000 0.000 0.191 64 E C 2.202 178.747 176.600 -0.092 0.000 0.987 64 E CA 1.044 57.428 56.400 -0.028 0.000 0.799 64 E CB -0.014 29.648 29.700 -0.065 0.000 0.752 64 E HN 0.249 nan 8.360 nan 0.000 0.449 65 L N 0.338 121.424 121.223 -0.229 0.000 2.093 65 L HA -0.125 4.215 4.340 0.000 0.000 0.208 65 L C 2.173 178.947 176.870 -0.160 0.000 1.085 65 L CA 1.825 56.526 54.840 -0.232 0.000 0.755 65 L CB -0.898 40.948 42.059 -0.354 0.000 0.904 65 L HN 0.325 nan 8.230 nan 0.000 0.435 66 Y N 0.032 120.232 120.300 -0.168 0.000 2.097 66 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 66 Y C 2.430 178.239 175.900 -0.151 0.000 1.152 66 Y CA 2.643 60.691 58.100 -0.087 0.000 1.136 66 Y CB -0.684 37.778 38.460 0.002 0.000 0.975 66 Y HN 0.203 nan 8.280 nan 0.000 0.498 67 T N -0.330 114.314 114.554 0.150 0.000 2.607 67 T HA -0.270 4.080 4.350 0.000 0.000 0.267 67 T C 2.072 176.707 174.700 -0.107 0.000 1.049 67 T CA 2.016 64.168 62.100 0.087 0.000 1.162 67 T CB -0.769 68.208 68.868 0.182 0.000 0.863 67 T HN 0.406 nan 8.240 nan 0.000 0.424 68 S N 1.223 116.846 115.700 -0.127 0.000 2.399 68 S HA -0.255 4.215 4.470 0.000 0.000 0.235 68 S C 2.193 176.620 174.600 -0.289 0.000 1.063 68 S CA 1.737 59.835 58.200 -0.170 0.000 1.070 68 S CB -0.380 62.722 63.200 -0.163 0.000 0.904 68 S HN 0.620 nan 8.310 nan 0.000 0.456 69 Q N -1.570 117.901 119.800 -0.548 0.000 2.226 69 Q HA 0.147 4.487 4.340 0.000 0.000 0.199 69 Q C 0.021 175.516 176.000 -0.841 0.000 0.945 69 Q CA 0.615 55.907 55.803 -0.852 0.000 0.861 69 Q CB 0.181 28.023 28.738 -1.494 0.000 0.953 69 Q HN 0.610 nan 8.270 nan 0.000 0.490 73 T N 3.096 117.768 114.554 0.197 0.000 2.933 73 T HA 0.351 4.701 4.350 0.000 0.000 0.306 73 T C -1.806 173.013 174.700 0.199 0.000 1.045 73 T CA 0.349 62.576 62.100 0.212 0.000 1.143 73 T CB 0.765 69.757 68.868 0.206 0.000 1.003 73 T HN 0.485 nan 8.240 nan 0.000 0.540 74 P HA 0.305 nan 4.420 nan 0.000 0.282 74 P C -0.479 176.709 177.300 -0.187 0.000 1.259 74 P CA -0.732 62.205 63.100 -0.271 0.000 0.826 74 P CB 0.961 32.196 31.700 -0.774 0.000 1.064 75 S N 0.148 115.744 115.700 -0.172 0.000 2.617 75 S HA 0.150 4.620 4.470 0.000 0.000 0.269 75 S C 1.274 175.807 174.600 -0.112 0.000 1.292 75 S CA -0.178 57.965 58.200 -0.095 0.000 1.010 75 S CB -0.179 62.979 63.200 -0.071 0.000 0.944 75 S HN 0.450 nan 8.310 nan 0.000 0.536 76 T N 0.762 115.300 114.554 -0.027 0.000 2.833 76 T HA -0.109 4.241 4.350 0.000 0.000 0.269 76 T C 1.601 176.210 174.700 -0.151 0.000 1.054 76 T CA 1.624 63.736 62.100 0.019 0.000 1.135 76 T CB -0.447 68.522 68.868 0.168 0.000 0.869 76 T HN 0.828 nan 8.240 nan 0.000 0.466 77 E N 0.698 120.779 120.200 -0.198 0.000 2.031 77 E HA -0.167 4.183 4.350 0.000 0.000 0.193 77 E C 2.182 178.538 176.600 -0.406 0.000 0.994 77 E CA 1.430 57.544 56.400 -0.476 0.000 0.800 77 E CB -0.144 29.448 29.700 -0.179 0.000 0.752 77 E HN 0.330 nan 8.360 nan 0.000 0.447 78 T N 0.653 115.040 114.554 -0.278 0.000 2.737 78 T HA -0.199 4.151 4.350 0.000 0.000 0.269 78 T C 1.762 176.293 174.700 -0.281 0.000 1.040 78 T CA 1.388 63.313 62.100 -0.290 0.000 1.142 78 T CB -0.315 68.321 68.868 -0.386 0.000 0.861 78 T HN 0.365 nan 8.240 nan 0.000 0.456 79 A N 1.269 123.943 122.820 -0.243 0.000 1.902 79 A HA 0.159 4.479 4.320 0.000 0.000 0.217 79 A C 2.652 180.234 177.584 -0.004 0.000 1.181 79 A CA 1.829 53.791 52.037 -0.125 0.000 0.623 79 A CB -1.090 17.898 19.000 -0.019 0.000 0.818 79 A HN 0.514 nan 8.150 nan 0.000 0.443 80 A N -0.941 121.793 122.820 -0.143 0.000 1.933 80 A HA -0.112 4.208 4.320 0.000 0.000 0.218 80 A C 2.456 179.993 177.584 -0.078 0.000 1.175 80 A CA 2.120 54.078 52.037 -0.132 0.000 0.628 80 A CB -0.943 17.680 19.000 -0.629 0.000 0.814 80 A HN 0.508 nan 8.150 nan 0.000 0.444 81 S N -0.787 114.808 115.700 -0.176 0.000 2.382 81 S HA -0.123 4.347 4.470 0.000 0.000 0.228 81 S C 1.887 176.427 174.600 -0.099 0.000 1.027 81 S CA 1.602 59.718 58.200 -0.140 0.000 0.991 81 S CB -0.410 62.687 63.200 -0.172 0.000 0.823 81 S HN 0.323 nan 8.310 nan 0.000 0.469 82 V N 0.898 120.737 119.914 -0.125 0.000 2.323 82 V HA -0.059 4.061 4.120 0.000 0.000 0.244 82 V C 2.008 178.048 176.094 -0.090 0.000 1.041 82 V CA 1.667 63.866 62.300 -0.169 0.000 1.025 82 V CB -0.899 30.765 31.823 -0.265 0.000 0.656 82 V HN 0.433 nan 8.190 nan 0.000 0.451 83 F N 1.003 120.922 119.950 -0.051 0.000 2.065 83 F HA -0.225 4.303 4.527 0.000 0.000 0.298 83 F C 2.558 178.358 175.800 0.000 0.000 1.112 83 F CA 2.262 60.257 58.000 -0.008 0.000 1.212 83 F CB -0.550 38.448 39.000 -0.003 0.000 0.975 83 F HN 0.045 nan 8.300 nan 0.000 0.476 84 K N 0.582 121.095 120.400 0.188 0.000 2.032 84 K HA -0.268 4.052 4.320 0.000 0.000 0.209 84 K C 2.063 178.723 176.600 0.100 0.000 1.048 84 K CA 1.988 58.339 56.287 0.106 0.000 0.927 84 K CB -0.401 32.109 32.500 0.017 0.000 0.712 84 K HN 0.157 nan 8.250 nan 0.000 0.441 85 E N 0.973 121.200 120.200 0.044 0.000 2.058 85 E HA -0.142 4.208 4.350 0.000 0.000 0.194 85 E C 2.143 178.797 176.600 0.089 0.000 0.997 85 E CA 1.406 57.833 56.400 0.045 0.000 0.801 85 E CB -0.252 29.431 29.700 -0.028 0.000 0.746 85 E HN 0.363 nan 8.360 nan 0.000 0.450 86 L N -0.686 120.580 121.223 0.071 0.000 1.994 86 L HA -0.239 4.101 4.340 0.000 0.000 0.208 86 L C 2.609 179.543 176.870 0.108 0.000 1.071 86 L CA 1.298 56.187 54.840 0.082 0.000 0.745 86 L CB -0.475 41.628 42.059 0.074 0.000 0.892 86 L HN 0.303 nan 8.230 nan 0.000 0.431 87 C N -1.438 117.947 119.300 0.142 0.000 2.429 87 C HA -0.215 4.245 4.460 0.000 0.000 0.277 87 C C 2.725 177.793 174.990 0.130 0.000 1.262 87 C CA 0.449 59.546 59.018 0.133 0.000 1.733 87 C CB -0.830 26.999 27.740 0.148 0.000 2.010 87 C HN 0.514 nan 8.230 nan 0.000 0.483 88 Y N 1.912 122.232 120.300 0.033 0.000 2.163 88 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 88 Y C 2.449 178.359 175.900 0.016 0.000 1.136 88 Y CA 2.044 60.156 58.100 0.020 0.000 1.147 88 Y CB -0.264 38.200 38.460 0.008 0.000 0.987 88 Y HN 0.180 nan 8.280 nan 0.000 0.509 89 E N 0.392 120.666 120.200 0.123 0.000 2.204 89 E HA -0.134 4.216 4.350 0.000 0.000 0.195 89 E C 0.568 177.138 176.600 -0.050 0.000 0.990 89 E CA 1.155 57.570 56.400 0.025 0.000 0.821 89 E CB -0.160 29.598 29.700 0.097 0.000 0.750 89 E HN 0.447 nan 8.360 nan 0.000 0.477 90 N N -0.134 118.549 118.700 -0.027 0.000 2.338 90 N HA 0.015 4.755 4.740 0.000 0.000 0.251 90 N C 0.510 175.997 175.510 -0.037 0.000 1.199 90 N CA 0.067 53.102 53.050 -0.026 0.000 0.879 90 N CB 0.607 39.100 38.487 0.010 0.000 1.159 90 N HN 0.234 nan 8.380 nan 0.000 0.514 91 K N -0.396 119.953 120.400 -0.086 0.000 2.218 91 K HA -0.094 4.226 4.320 0.000 0.000 0.205 91 K C 0.327 176.896 176.600 -0.052 0.000 1.046 91 K CA 0.945 57.188 56.287 -0.073 0.000 0.933 91 K CB 0.108 32.522 32.500 -0.143 0.000 0.728 91 K HN -0.043 nan 8.250 nan 0.000 0.454 95 L N 0.692 121.921 121.223 0.010 0.000 2.370 95 L HA 0.611 4.951 4.340 0.000 0.000 0.266 95 L C -0.321 176.564 176.870 0.025 0.000 1.002 95 L CA -0.379 54.475 54.840 0.024 0.000 0.818 95 L CB 2.439 44.520 42.059 0.036 0.000 1.325 95 L HN -0.160 nan 8.230 nan 0.000 0.418 96 T N 1.798 116.370 114.554 0.031 0.000 3.209 96 T HA 0.624 4.974 4.350 0.000 0.000 0.366 96 T C -0.631 174.091 174.700 0.038 0.000 1.293 96 T CA -0.418 61.700 62.100 0.030 0.000 1.417 96 T CB 0.931 69.814 68.868 0.026 0.000 1.013 96 T HN 0.597 nan 8.240 nan 0.000 0.572 97 A N 1.385 124.232 122.820 0.044 0.000 2.381 97 A HA 0.856 5.176 4.320 0.000 0.000 0.299 97 A C 0.081 177.690 177.584 0.041 0.000 1.049 97 A CA -0.884 51.182 52.037 0.048 0.000 0.715 97 A CB 1.410 20.452 19.000 0.070 0.000 1.222 97 A HN 0.698 nan 8.150 nan 0.000 0.428 98 G N 1.671 110.487 108.800 0.027 0.000 2.533 98 G HA2 0.581 4.541 3.960 0.000 0.000 0.310 98 G HA3 0.581 4.541 3.960 0.000 0.000 0.310 98 G C -0.844 174.048 174.900 -0.012 0.000 1.266 98 G CA -0.255 44.856 45.100 0.018 0.000 0.967 98 G HN 0.633 nan 8.290 nan 0.000 0.493 99 I N 2.320 122.863 120.570 -0.045 0.000 2.509 99 I HA 0.438 4.608 4.170 0.000 0.000 0.293 99 I C -0.381 175.654 176.117 -0.136 0.000 1.020 99 I CA -0.869 60.347 61.300 -0.139 0.000 1.088 99 I CB 2.489 40.300 38.000 -0.315 0.000 1.267 99 I HN 0.231 nan 8.210 nan 0.000 0.430 100 I N 6.182 126.679 120.570 -0.121 0.000 2.377 100 I HA 0.392 4.562 4.170 0.000 0.000 0.293 100 I C -0.705 175.364 176.117 -0.081 0.000 0.987 100 I CA -0.855 60.409 61.300 -0.059 0.000 1.185 100 I CB 1.835 39.829 38.000 -0.009 0.000 1.341 100 I HN 0.140 nan 8.210 nan 0.000 0.455 101 V N 5.621 125.529 119.914 -0.010 0.000 2.384 101 V HA 0.744 4.864 4.120 0.000 0.000 0.287 101 V C 0.063 176.271 176.094 0.192 0.000 1.020 101 V CA -0.431 61.905 62.300 0.059 0.000 0.850 101 V CB 1.392 33.258 31.823 0.073 0.000 0.987 101 V HN 0.840 nan 8.190 nan 0.000 0.436 102 A N 3.561 126.503 122.820 0.203 0.000 2.414 102 A HA 1.013 5.333 4.320 0.000 0.000 0.306 102 A C -0.082 177.654 177.584 0.253 0.000 1.054 102 A CA -0.155 52.007 52.037 0.208 0.000 0.724 102 A CB 2.052 21.149 19.000 0.162 0.000 1.267 102 A HN 1.230 nan 8.150 nan 0.000 0.418 103 G N -0.337 108.604 108.800 0.234 0.000 2.742 103 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 103 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 103 G C -1.835 173.190 174.900 0.207 0.000 1.436 103 G CA -0.444 44.806 45.100 0.251 0.000 0.928 103 G HN 0.981 nan 8.290 nan 0.000 0.520 104 Y N 1.389 121.760 120.300 0.119 0.000 2.320 104 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 104 Y C 0.274 176.220 175.900 0.077 0.000 1.055 104 Y CA -0.001 58.138 58.100 0.065 0.000 1.143 104 Y CB 2.062 40.545 38.460 0.038 0.000 1.193 104 Y HN 0.719 nan 8.280 nan 0.000 0.477 105 D N 1.094 120.982 120.400 -0.854 0.000 3.505 105 D HA 0.144 4.784 4.640 0.000 0.000 0.197 105 D C 0.346 176.085 176.300 -0.934 0.000 1.138 105 D CA 0.570 54.223 54.000 -0.579 0.000 1.372 105 D CB 0.367 41.005 40.800 -0.270 0.000 0.945 105 D HN 0.662 nan 8.370 nan 0.000 0.175 106 N N 0.493 119.119 118.700 -0.123 0.000 2.743 106 N HA -0.389 4.351 4.740 0.000 0.000 0.237 106 N C 0.747 176.171 175.510 -0.144 0.000 1.049 106 N CA 1.841 54.828 53.050 -0.104 0.000 1.006 106 N CB -0.529 37.915 38.487 -0.072 0.000 1.135 106 N HN 0.602 nan 8.380 nan 0.000 0.605 107 K N -1.327 118.909 120.400 -0.274 0.000 4.636 107 K HA -0.232 4.088 4.320 0.000 0.000 0.209 107 K C 0.319 176.785 176.600 -0.224 0.000 0.939 107 K CA 1.995 58.129 56.287 -0.255 0.000 0.667 107 K CB -1.647 30.815 32.500 -0.063 0.000 0.733 107 K HN 0.339 nan 8.250 nan 0.000 0.724 108 G N 1.440 110.204 108.800 -0.061 0.000 2.416 108 G HA2 0.601 4.561 3.960 0.000 0.000 0.329 108 G HA3 0.601 4.561 3.960 0.000 0.000 0.329 108 G C -1.378 173.519 174.900 -0.005 0.000 1.173 108 G CA -0.337 44.764 45.100 0.002 0.000 0.929 108 G HN 0.446 nan 8.290 nan 0.000 0.475 109 E N 0.097 120.312 120.200 0.024 0.000 2.331 109 E HA 0.524 4.874 4.350 0.000 0.000 0.275 109 E C -1.426 175.154 176.600 -0.034 0.000 0.895 109 E CA -0.750 55.631 56.400 -0.031 0.000 0.753 109 E CB 3.217 32.941 29.700 0.040 0.000 1.216 109 E HN 0.261 nan 8.360 nan 0.000 0.434 110 V N 2.853 122.634 119.914 -0.221 0.000 2.623 110 V HA 0.379 4.499 4.120 0.000 0.000 0.304 110 V C -1.583 174.275 176.094 -0.393 0.000 1.054 110 V CA -0.794 61.413 62.300 -0.154 0.000 0.882 110 V CB 1.050 32.837 31.823 -0.060 0.000 1.002 110 V HN 0.571 nan 8.190 nan 0.000 0.424 111 Y N 1.720 122.026 120.300 0.009 0.000 2.350 111 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 111 Y C 0.463 176.357 175.900 -0.010 0.000 0.961 111 Y CA -0.585 57.516 58.100 0.001 0.000 1.100 111 Y CB 2.266 40.725 38.460 -0.001 0.000 1.179 111 Y HN 0.530 nan 8.280 nan 0.000 0.454 112 T N 4.885 119.513 114.554 0.123 0.000 2.797 112 T HA 0.662 5.012 4.350 0.000 0.000 0.279 112 T C -0.753 174.024 174.700 0.128 0.000 0.991 112 T CA -0.501 61.651 62.100 0.086 0.000 0.979 112 T CB 0.166 69.064 68.868 0.049 0.000 0.943 112 T HN 0.537 nan 8.240 nan 0.000 0.444 113 I N 8.633 129.246 120.570 0.072 0.000 2.428 113 I HA 0.333 4.503 4.170 0.000 0.000 0.279 113 I C -1.975 174.191 176.117 0.081 0.000 1.040 113 I CA -2.245 59.101 61.300 0.077 0.000 1.171 113 I CB 1.812 39.833 38.000 0.035 0.000 1.312 113 I HN 0.462 nan 8.210 nan 0.000 0.470 114 P HA 0.104 nan 4.420 nan 0.000 0.277 114 P C 0.883 178.235 177.300 0.087 0.000 1.276 114 P CA -0.492 62.668 63.100 0.100 0.000 0.788 114 P CB 1.389 33.163 31.700 0.123 0.000 1.114 115 L N 0.575 121.837 121.223 0.066 0.000 2.081 115 L HA -0.126 4.214 4.340 0.000 0.000 0.212 115 L C 2.715 179.624 176.870 0.064 0.000 1.080 115 L CA 2.545 57.418 54.840 0.056 0.000 0.754 115 L CB -2.061 40.021 42.059 0.038 0.000 0.893 115 L HN 0.596 nan 8.230 nan 0.000 0.433 116 G N -1.929 106.921 108.800 0.082 0.000 2.509 116 G HA2 0.138 4.098 3.960 0.000 0.000 0.218 116 G HA3 0.138 4.098 3.960 0.000 0.000 0.218 116 G C 1.242 176.227 174.900 0.142 0.000 1.124 116 G CA 0.715 45.871 45.100 0.094 0.000 0.776 116 G HN 0.684 nan 8.290 nan 0.000 0.547 117 G N -0.661 108.229 108.800 0.150 0.000 2.131 117 G HA2 -0.132 3.828 3.960 0.000 0.000 0.223 117 G HA3 -0.132 3.828 3.960 0.000 0.000 0.223 117 G C 0.501 175.503 174.900 0.171 0.000 0.990 117 G CA 0.691 45.908 45.100 0.194 0.000 0.671 117 G HN 1.416 nan 8.290 nan 0.000 0.521 118 S N -1.171 114.596 115.700 0.112 0.000 2.669 118 S HA 0.832 5.302 4.470 0.000 0.000 0.270 118 S C 0.126 174.638 174.600 -0.146 0.000 1.225 118 S CA -0.138 58.044 58.200 -0.030 0.000 0.991 118 S CB 2.625 65.830 63.200 0.009 0.000 0.987 118 S HN 1.261 nan 8.310 nan 0.000 0.552 119 V N 1.433 121.129 119.914 -0.364 0.000 2.735 119 V HA 0.566 4.686 4.120 0.000 0.000 0.310 119 V C -0.903 174.838 176.094 -0.588 0.000 1.061 119 V CA -0.713 61.417 62.300 -0.284 0.000 0.913 119 V CB 1.523 33.285 31.823 -0.100 0.000 1.005 119 V HN 0.977 nan 8.190 nan 0.000 0.428 120 H N 2.481 121.597 119.070 0.077 0.000 2.877 120 H HA 0.435 4.991 4.556 0.000 0.000 0.347 120 H C -0.908 174.417 175.328 -0.005 0.000 1.042 120 H CA -0.714 55.350 56.048 0.028 0.000 1.276 120 H CB 2.623 32.379 29.762 -0.010 0.000 1.681 120 H HN 0.653 nan 8.280 nan 0.000 0.521 121 K N 4.377 124.791 120.400 0.024 0.000 2.211 121 K HA 0.576 4.896 4.320 0.000 0.000 0.275 121 K C -1.113 175.383 176.600 -0.172 0.000 1.024 121 K CA -0.379 55.766 56.287 -0.237 0.000 0.887 121 K CB 0.630 32.956 32.500 -0.289 0.000 1.084 121 K HN 0.465 nan 8.250 nan 0.000 0.463 122 L N 4.045 125.136 121.223 -0.220 0.000 2.403 122 L HA 0.441 4.781 4.340 0.000 0.000 0.253 122 L C -2.105 174.668 176.870 -0.161 0.000 1.045 122 L CA -2.190 52.543 54.840 -0.178 0.000 0.845 122 L CB 1.866 43.786 42.059 -0.231 0.000 1.447 122 L HN 0.423 nan 8.230 nan 0.000 0.411 123 P HA -0.063 nan 4.420 nan 0.000 0.221 123 P C -1.284 175.996 177.300 -0.033 0.000 1.150 123 P CA 1.194 64.302 63.100 0.014 0.000 0.800 123 P CB 0.089 31.890 31.700 0.168 0.000 0.787 124 Y N -4.089 116.005 120.300 -0.342 0.000 2.687 124 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 124 Y C -2.122 173.641 175.900 -0.228 0.000 1.189 124 Y CA -1.973 55.941 58.100 -0.310 0.000 1.097 124 Y CB 0.357 38.475 38.460 -0.569 0.000 1.342 124 Y HN -0.143 nan 8.280 nan 0.000 0.461 125 A N 3.220 125.941 122.820 -0.165 0.000 2.520 125 A HA 0.822 5.142 4.320 0.000 0.000 0.298 125 A C -1.374 176.167 177.584 -0.071 0.000 1.051 125 A CA -0.554 51.336 52.037 -0.244 0.000 0.690 125 A CB 1.183 20.084 19.000 -0.165 0.000 1.281 125 A HN 1.332 nan 8.150 nan 0.000 0.402 126 I N -1.219 119.270 120.570 -0.135 0.000 2.797 126 I HA 1.010 5.180 4.170 0.000 0.000 0.307 126 I C -0.086 175.973 176.117 -0.097 0.000 1.033 126 I CA -0.994 60.241 61.300 -0.107 0.000 1.071 126 I CB 2.184 40.068 38.000 -0.194 0.000 1.255 126 I HN 1.169 nan 8.210 nan 0.000 0.445 127 A N 2.414 125.203 122.820 -0.051 0.000 2.586 127 A HA 0.895 5.215 4.320 0.000 0.000 0.291 127 A C -0.321 177.263 177.584 0.001 0.000 1.062 127 A CA -0.160 51.870 52.037 -0.012 0.000 0.666 127 A CB 0.738 19.736 19.000 -0.004 0.000 1.281 127 A HN 2.312 nan 8.150 nan 0.000 0.421 128 G N -0.680 108.128 108.800 0.013 0.000 2.612 128 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 128 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 128 G C 0.828 175.734 174.900 0.010 0.000 1.274 128 G CA 0.423 45.532 45.100 0.015 0.000 0.849 128 G HN 2.278 nan 8.290 nan 0.000 0.595 129 S N -0.560 115.149 115.700 0.016 0.000 2.359 129 S HA -0.065 4.405 4.470 0.000 0.000 0.223 129 S C 2.654 177.237 174.600 -0.029 0.000 1.039 129 S CA 2.419 60.619 58.200 0.001 0.000 1.042 129 S CB -0.885 62.343 63.200 0.047 0.000 0.915 129 S HN 2.306 nan 8.310 nan 0.000 0.439 130 G N 1.711 110.550 108.800 0.065 0.000 2.470 130 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 130 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 130 G C 1.665 176.605 174.900 0.066 0.000 1.121 130 G CA 1.213 46.407 45.100 0.156 0.000 0.766 130 G HN 0.811 nan 8.290 nan 0.000 0.553 131 S N 1.296 117.001 115.700 0.007 0.000 2.387 131 S HA -0.246 4.224 4.470 0.000 0.000 0.230 131 S C 2.449 177.105 174.600 0.092 0.000 1.035 131 S CA 2.332 60.532 58.200 0.000 0.000 1.014 131 S CB -1.228 61.965 63.200 -0.013 0.000 0.836 131 S HN 0.570 nan 8.310 nan 0.000 0.466 132 T N -0.585 113.977 114.554 0.013 0.000 2.759 132 T HA -0.070 4.281 4.350 0.000 0.000 0.269 132 T C 1.365 176.071 174.700 0.011 0.000 1.042 132 T CA 1.181 63.287 62.100 0.011 0.000 1.140 132 T CB -0.964 67.660 68.868 -0.406 0.000 0.864 132 T HN 0.390 nan 8.240 nan 0.000 0.455 133 F N 2.005 122.065 119.950 0.183 0.000 2.604 133 F HA 0.322 4.849 4.527 0.000 0.000 0.298 133 F C 1.899 177.795 175.800 0.160 0.000 1.131 133 F CA -0.518 57.560 58.000 0.131 0.000 1.457 133 F CB -0.583 38.510 39.000 0.155 0.000 1.095 133 F HN 0.393 nan 8.300 nan 0.000 0.574 134 I N -5.521 115.228 120.570 0.297 0.000 4.009 134 I HA 0.167 4.337 4.170 0.000 0.000 0.331 134 I C 1.315 177.564 176.117 0.220 0.000 1.462 134 I CA -0.206 61.236 61.300 0.237 0.000 1.117 134 I CB -0.744 37.327 38.000 0.118 0.000 1.091 134 I HN -0.120 nan 8.210 nan 0.000 0.410 135 Y N 2.765 123.154 120.300 0.149 0.000 2.097 135 Y HA -0.118 4.432 4.550 0.000 0.000 0.282 135 Y C 2.749 178.755 175.900 0.178 0.000 1.152 135 Y CA 2.540 60.724 58.100 0.141 0.000 1.136 135 Y CB -0.553 37.948 38.460 0.068 0.000 0.975 135 Y HN 0.308 nan 8.280 nan 0.000 0.498 136 G N -1.453 107.543 108.800 0.327 0.000 2.446 136 G HA2 -0.359 3.601 3.960 0.000 0.000 0.217 136 G HA3 -0.359 3.601 3.960 0.000 0.000 0.217 136 G C 1.539 176.582 174.900 0.237 0.000 1.168 136 G CA 1.116 46.358 45.100 0.238 0.000 0.771 136 G HN 0.489 nan 8.290 nan 0.000 0.551 137 Y N 0.983 121.379 120.300 0.160 0.000 2.070 137 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 137 Y C 3.005 179.019 175.900 0.189 0.000 1.148 137 Y CA 1.971 60.162 58.100 0.152 0.000 1.125 137 Y CB -0.624 37.919 38.460 0.138 0.000 0.975 137 Y HN 0.252 nan 8.280 nan 0.000 0.492 138 C N 0.224 119.785 119.300 0.434 0.000 2.411 138 C HA -0.184 4.276 4.460 0.000 0.000 0.279 138 C C 2.416 177.613 174.990 0.345 0.000 1.288 138 C CA 1.491 60.763 59.018 0.423 0.000 1.764 138 C CB -1.330 26.612 27.740 0.337 0.000 1.974 138 C HN 0.707 nan 8.230 nan 0.000 0.498 139 D N 0.386 120.961 120.400 0.292 0.000 2.183 139 D HA -0.089 4.551 4.640 0.000 0.000 0.203 139 D C 2.149 178.536 176.300 0.145 0.000 0.969 139 D CA 0.990 55.152 54.000 0.269 0.000 0.842 139 D CB -0.001 40.938 40.800 0.231 0.000 0.957 139 D HN 0.282 nan 8.370 nan 0.000 0.484 140 K N -0.257 120.175 120.400 0.054 0.000 2.426 140 K HA 0.118 4.438 4.320 0.000 0.000 0.193 140 K C 0.673 177.198 176.600 -0.126 0.000 1.028 140 K CA 0.342 56.605 56.287 -0.039 0.000 1.047 140 K CB 0.202 32.661 32.500 -0.067 0.000 0.821 140 K HN 0.229 nan 8.250 nan 0.000 0.513 141 N N -0.678 117.945 118.700 -0.128 0.000 2.210 141 N HA 0.045 4.785 4.740 0.000 0.000 0.203 141 N C -0.240 175.064 175.510 -0.343 0.000 1.175 141 N CA -0.314 52.628 53.050 -0.180 0.000 0.894 141 N CB 0.421 38.792 38.487 -0.192 0.000 1.041 141 N HN -0.032 nan 8.380 nan 0.000 0.506 142 F N 2.349 121.964 119.950 -0.559 0.000 2.459 142 F HA 0.393 4.920 4.527 0.000 0.000 0.346 142 F C 0.095 175.588 175.800 -0.511 0.000 1.128 142 F CA -0.209 57.184 58.000 -1.012 0.000 1.268 142 F CB 0.509 38.895 39.000 -1.023 0.000 1.161 142 F HN -0.219 nan 8.300 nan 0.000 0.583 143 R N 3.458 122.920 120.500 -1.730 0.000 2.707 143 R HA 0.263 4.603 4.340 0.000 0.000 0.272 143 R C -1.282 174.140 176.300 -1.464 0.000 1.011 143 R CA -1.084 54.315 56.100 -1.167 0.000 0.893 143 R CB 2.052 31.981 30.300 -0.619 0.000 1.233 143 R HN 0.647 nan 8.270 nan 0.000 0.464 144 E N 0.943 120.691 120.200 -0.753 0.000 2.301 144 E HA 0.140 4.490 4.350 0.000 0.000 0.275 144 E C -0.583 175.905 176.600 -0.187 0.000 1.030 144 E CA -0.164 56.022 56.400 -0.358 0.000 0.852 144 E CB 0.655 30.304 29.700 -0.085 0.000 1.060 144 E HN 0.547 nan 8.360 nan 0.000 0.401 145 N N 1.837 120.514 118.700 -0.037 0.000 2.758 145 N HA -0.204 4.536 4.740 0.000 0.000 0.248 145 N C -0.667 174.859 175.510 0.026 0.000 1.076 145 N CA -0.117 52.953 53.050 0.033 0.000 0.696 145 N CB -0.880 37.610 38.487 0.006 0.000 0.979 145 N HN 0.395 nan 8.380 nan 0.000 0.550 146 M N 0.277 119.884 119.600 0.010 0.000 2.163 146 M HA 0.181 4.661 4.480 0.000 0.000 0.305 146 M C 1.278 177.606 176.300 0.046 0.000 1.166 146 M CA -0.150 55.120 55.300 -0.050 0.000 1.132 146 M CB 0.592 33.100 32.600 -0.153 0.000 1.413 146 M HN 0.266 nan 8.290 nan 0.000 0.478 147 S N 0.047 115.719 115.700 -0.047 0.000 2.655 147 S HA 0.204 4.674 4.470 0.000 0.000 0.265 147 S C 0.813 175.212 174.600 -0.334 0.000 1.240 147 S CA -0.751 57.421 58.200 -0.047 0.000 0.986 147 S CB 1.056 64.231 63.200 -0.041 0.000 0.985 147 S HN 0.811 nan 8.310 nan 0.000 0.562 148 K N 0.707 120.896 120.400 -0.351 0.000 2.074 148 K HA -0.220 4.100 4.320 0.000 0.000 0.209 148 K C 1.727 178.104 176.600 -0.372 0.000 1.048 148 K CA 2.076 58.004 56.287 -0.598 0.000 0.926 148 K CB -0.367 32.010 32.500 -0.206 0.000 0.713 148 K HN 0.781 nan 8.250 nan 0.000 0.444 149 E N 0.608 120.690 120.200 -0.197 0.000 2.046 149 E HA -0.153 4.197 4.350 0.000 0.000 0.190 149 E C 1.945 178.481 176.600 -0.105 0.000 0.982 149 E CA 1.448 57.776 56.400 -0.120 0.000 0.800 149 E CB -0.063 29.595 29.700 -0.070 0.000 0.756 149 E HN 0.390 nan 8.360 nan 0.000 0.449 150 E N 0.411 120.541 120.200 -0.117 0.000 2.097 150 E HA -0.192 4.158 4.350 0.000 0.000 0.196 150 E C 2.084 178.651 176.600 -0.055 0.000 1.000 150 E CA 1.678 58.025 56.400 -0.087 0.000 0.804 150 E CB -0.225 29.406 29.700 -0.115 0.000 0.740 150 E HN 0.209 nan 8.360 nan 0.000 0.454 151 T N 0.684 115.149 114.554 -0.148 0.000 2.821 151 T HA -0.093 4.257 4.350 0.000 0.000 0.267 151 T C 2.063 176.770 174.700 0.010 0.000 1.046 151 T CA 0.813 62.870 62.100 -0.071 0.000 1.139 151 T CB -0.077 68.592 68.868 -0.333 0.000 0.871 151 T HN -0.023 nan 8.240 nan 0.000 0.454 152 V N 1.845 121.712 119.914 -0.078 0.000 2.515 152 V HA -0.130 3.990 4.120 0.000 0.000 0.250 152 V C 2.240 178.363 176.094 0.048 0.000 1.058 152 V CA 1.530 63.812 62.300 -0.029 0.000 1.064 152 V CB -0.465 31.321 31.823 -0.062 0.000 0.675 152 V HN 0.406 nan 8.190 nan 0.000 0.461 153 D N -0.429 120.023 120.400 0.087 0.000 2.103 153 D HA -0.138 4.502 4.640 0.000 0.000 0.199 153 D C 1.874 178.355 176.300 0.302 0.000 0.978 153 D CA 1.065 55.185 54.000 0.200 0.000 0.829 153 D CB -0.346 40.531 40.800 0.128 0.000 0.981 153 D HN 0.395 nan 8.370 nan 0.000 0.464 154 F N 1.742 121.728 119.950 0.061 0.000 2.091 154 F HA -0.200 4.327 4.527 0.000 0.000 0.299 154 F C 2.128 178.008 175.800 0.134 0.000 1.103 154 F CA 1.275 59.327 58.000 0.087 0.000 1.228 154 F CB -0.457 38.560 39.000 0.029 0.000 0.984 154 F HN -0.099 nan 8.300 nan 0.000 0.477 155 I N -0.069 120.481 120.570 -0.033 0.000 2.202 155 I HA -0.287 3.883 4.170 0.000 0.000 0.242 155 I C 2.519 178.569 176.117 -0.112 0.000 1.091 155 I CA 1.536 62.739 61.300 -0.161 0.000 1.368 155 I CB -0.569 37.411 38.000 -0.034 0.000 1.058 155 I HN 0.111 nan 8.210 nan 0.000 0.410 156 K N 0.313 120.701 120.400 -0.020 0.000 2.063 156 K HA -0.245 4.075 4.320 0.000 0.000 0.208 156 K C 2.110 178.624 176.600 -0.143 0.000 1.048 156 K CA 1.788 58.035 56.287 -0.067 0.000 0.928 156 K CB -0.059 32.413 32.500 -0.047 0.000 0.713 156 K HN 0.327 nan 8.250 nan 0.000 0.442 157 H N -0.585 118.417 119.070 -0.113 0.000 2.276 157 H HA 0.015 4.571 4.556 0.000 0.000 0.301 157 H C 2.296 177.424 175.328 -0.334 0.000 1.073 157 H CA 1.804 57.754 56.048 -0.163 0.000 1.311 157 H CB -0.381 29.366 29.762 -0.025 0.000 1.379 157 H HN 0.112 nan 8.280 nan 0.000 0.494 158 S N 0.410 115.958 115.700 -0.254 0.000 2.368 158 S HA -0.189 4.281 4.470 0.000 0.000 0.226 158 S C 2.230 176.688 174.600 -0.238 0.000 1.044 158 S CA 1.533 59.512 58.200 -0.367 0.000 1.062 158 S CB -0.461 62.498 63.200 -0.402 0.000 0.931 158 S HN 0.246 nan 8.310 nan 0.000 0.440 159 L N 1.517 122.629 121.223 -0.186 0.000 2.156 159 L HA -0.073 4.267 4.340 0.000 0.000 0.208 159 L C 2.764 179.558 176.870 -0.127 0.000 1.095 159 L CA 1.250 56.017 54.840 -0.122 0.000 0.770 159 L CB -0.803 41.196 42.059 -0.101 0.000 0.914 159 L HN 0.445 nan 8.230 nan 0.000 0.439 160 S N -0.921 114.676 115.700 -0.171 0.000 2.383 160 S HA -0.224 4.246 4.470 0.000 0.000 0.229 160 S C 1.960 176.443 174.600 -0.196 0.000 1.030 160 S CA 0.823 58.911 58.200 -0.187 0.000 1.002 160 S CB -0.268 62.792 63.200 -0.233 0.000 0.829 160 S HN 0.380 nan 8.310 nan 0.000 0.467 161 Q N 1.554 121.237 119.800 -0.196 0.000 2.016 161 Q HA 0.103 4.444 4.340 0.000 0.000 0.200 161 Q C 2.757 178.739 176.000 -0.030 0.000 0.978 161 Q CA 1.742 57.456 55.803 -0.148 0.000 0.833 161 Q CB -1.145 27.516 28.738 -0.128 0.000 0.895 161 Q HN 0.694 nan 8.270 nan 0.000 0.427 162 A N 1.072 123.920 122.820 0.048 0.000 1.917 162 A HA -0.191 4.129 4.320 0.000 0.000 0.219 162 A C 2.162 179.807 177.584 0.103 0.000 1.182 162 A CA 1.364 53.511 52.037 0.184 0.000 0.633 162 A CB -0.808 18.270 19.000 0.131 0.000 0.819 162 A HN 0.361 nan 8.150 nan 0.000 0.448 163 I N -0.768 119.791 120.570 -0.019 0.000 2.286 163 I HA -0.266 3.904 4.170 0.000 0.000 0.248 163 I C 2.538 178.575 176.117 -0.134 0.000 1.115 163 I CA 1.853 63.119 61.300 -0.056 0.000 1.392 163 I CB -0.280 37.667 38.000 -0.088 0.000 1.065 163 I HN 0.469 nan 8.210 nan 0.000 0.418 164 K N 0.778 121.020 120.400 -0.264 0.000 2.002 164 K HA -0.215 4.105 4.320 0.000 0.000 0.209 164 K C 2.016 178.279 176.600 -0.562 0.000 1.048 164 K CA 2.032 58.007 56.287 -0.521 0.000 0.930 164 K CB -0.294 31.701 32.500 -0.843 0.000 0.714 164 K HN 0.258 nan 8.250 nan 0.000 0.438 165 W N 0.817 121.984 121.300 -0.221 0.000 2.453 165 W HA 0.008 4.668 4.660 0.000 0.000 0.289 165 W C 0.433 176.702 176.519 -0.416 0.000 1.215 165 W CA -0.331 56.739 57.345 -0.459 0.000 1.297 165 W CB -0.036 28.899 29.460 -0.874 0.000 1.113 165 W HN 0.149 nan 8.180 nan 0.000 0.551 166 D N -0.500 119.956 120.400 0.093 0.000 2.313 166 D HA 0.217 4.857 4.640 0.000 0.000 0.239 166 D C 1.380 177.753 176.300 0.122 0.000 1.142 166 D CA 0.166 54.328 54.000 0.269 0.000 0.847 166 D CB 1.425 42.514 40.800 0.481 0.000 1.082 166 D HN 0.032 nan 8.370 nan 0.000 0.480 167 G N 1.975 110.838 108.800 0.104 0.000 2.471 167 G HA2 -0.174 3.787 3.960 0.000 0.000 0.219 167 G HA3 -0.174 3.787 3.960 0.000 0.000 0.219 167 G C 1.196 176.125 174.900 0.050 0.000 1.125 167 G CA 0.146 45.278 45.100 0.052 0.000 0.775 167 G HN 0.499 nan 8.290 nan 0.000 0.548 168 S N 0.242 115.990 115.700 0.081 0.000 2.660 168 S HA 0.246 4.716 4.470 0.000 0.000 0.223 168 S C 0.628 175.255 174.600 0.045 0.000 0.963 168 S CA -0.056 58.179 58.200 0.059 0.000 0.932 168 S CB 0.151 63.394 63.200 0.072 0.000 0.775 168 S HN 0.225 nan 8.310 nan 0.000 0.531 169 S N -0.037 115.690 115.700 0.045 0.000 2.568 169 S HA 0.876 5.346 4.470 0.000 0.000 0.293 169 S C 0.247 174.842 174.600 -0.007 0.000 1.089 169 S CA -0.459 57.756 58.200 0.025 0.000 0.945 169 S CB 2.177 65.407 63.200 0.050 0.000 1.077 169 S HN 0.519 nan 8.310 nan 0.000 0.485 170 G N -0.323 108.463 108.800 -0.023 0.000 2.351 170 G HA2 0.562 4.522 3.960 0.000 0.000 0.279 170 G HA3 0.562 4.522 3.960 0.000 0.000 0.279 170 G C 0.014 174.887 174.900 -0.045 0.000 1.297 170 G CA 0.325 45.398 45.100 -0.045 0.000 0.886 170 G HN 1.743 nan 8.290 nan 0.000 0.493 171 G N -1.789 106.979 108.800 -0.052 0.000 2.509 171 G HA2 0.300 4.260 3.960 0.000 0.000 0.256 171 G HA3 0.300 4.260 3.960 0.000 0.000 0.256 171 G C 0.725 175.597 174.900 -0.047 0.000 1.152 171 G CA 1.621 46.692 45.100 -0.047 0.000 0.951 171 G HN 2.378 nan 8.290 nan 0.000 0.559 172 V N -0.981 118.910 119.914 -0.038 0.000 2.975 172 V HA 0.837 4.957 4.120 0.000 0.000 0.318 172 V C 0.728 176.800 176.094 -0.038 0.000 1.077 172 V CA -1.144 61.132 62.300 -0.040 0.000 1.000 172 V CB 1.684 33.489 31.823 -0.031 0.000 1.066 172 V HN 0.918 nan 8.190 nan 0.000 0.452 173 I N 2.594 123.137 120.570 -0.045 0.000 2.353 173 I HA 0.547 4.717 4.170 0.000 0.000 0.293 173 I C 0.342 176.439 176.117 -0.033 0.000 0.992 173 I CA -0.416 60.858 61.300 -0.043 0.000 1.268 173 I CB 1.298 39.262 38.000 -0.061 0.000 1.387 173 I HN 0.651 nan 8.210 nan 0.000 0.478 174 R N 6.710 127.197 120.500 -0.022 0.000 2.637 174 R HA 0.769 5.109 4.340 0.000 0.000 0.291 174 R C -0.966 175.320 176.300 -0.023 0.000 0.963 174 R CA -0.748 55.343 56.100 -0.016 0.000 0.901 174 R CB 2.466 32.769 30.300 0.005 0.000 1.160 174 R HN 0.550 nan 8.270 nan 0.000 0.457 175 M N 1.382 120.958 119.600 -0.039 0.000 2.593 175 M HA 0.510 4.990 4.480 0.000 0.000 0.290 175 M C -1.304 174.933 176.300 -0.106 0.000 1.244 175 M CA -1.104 54.163 55.300 -0.055 0.000 0.857 175 M CB 2.960 35.532 32.600 -0.047 0.000 1.738 175 M HN 0.218 nan 8.290 nan 0.000 0.461 176 V N 2.239 122.062 119.914 -0.152 0.000 2.532 176 V HA 0.354 4.474 4.120 0.000 0.000 0.294 176 V C -0.849 175.111 176.094 -0.224 0.000 1.036 176 V CA -0.781 61.339 62.300 -0.301 0.000 0.876 176 V CB 2.090 33.555 31.823 -0.596 0.000 1.012 176 V HN 0.622 nan 8.190 nan 0.000 0.432 177 V N 6.333 126.148 119.914 -0.165 0.000 2.465 177 V HA 0.468 4.588 4.120 0.000 0.000 0.279 177 V C -0.399 175.637 176.094 -0.098 0.000 1.045 177 V CA -0.502 61.766 62.300 -0.053 0.000 0.938 177 V CB 1.438 33.259 31.823 -0.003 0.000 0.986 177 V HN 0.533 nan 8.190 nan 0.000 0.467 178 L N 5.874 127.076 121.223 -0.034 0.000 2.345 178 L HA 0.689 5.030 4.340 0.000 0.000 0.274 178 L C 0.246 177.010 176.870 -0.175 0.000 0.999 178 L CA 0.340 55.145 54.840 -0.057 0.000 0.849 178 L CB 1.489 43.575 42.059 0.045 0.000 1.220 178 L HN 1.010 nan 8.230 nan 0.000 0.422 179 T N -1.147 113.151 114.554 -0.426 0.000 2.778 179 T HA 0.678 5.028 4.350 0.000 0.000 0.293 179 T C 1.037 175.044 174.700 -1.154 0.000 1.144 179 T CA -0.097 61.438 62.100 -0.941 0.000 1.010 179 T CB 1.338 69.963 68.868 -0.405 0.000 1.325 179 T HN 0.274 nan 8.240 nan 0.000 0.515 180 A N 0.366 122.497 122.820 -1.149 0.000 2.024 180 A HA 0.405 4.725 4.320 0.000 0.000 0.220 180 A C 1.607 179.075 177.584 -0.194 0.000 1.164 180 A CA 1.462 53.249 52.037 -0.417 0.000 0.643 180 A CB -1.494 17.468 19.000 -0.065 0.000 0.806 180 A HN 1.388 nan 8.150 nan 0.000 0.451 184 V N 0.720 120.629 119.914 -0.007 0.000 2.495 184 V HA 0.694 4.814 4.120 0.000 0.000 0.298 184 V C -0.363 175.695 176.094 -0.060 0.000 1.031 184 V CA -0.547 61.728 62.300 -0.042 0.000 0.871 184 V CB 1.532 33.383 31.823 0.047 0.000 0.988 184 V HN 0.778 nan 8.190 nan 0.000 0.432 185 E N 4.035 124.168 120.200 -0.111 0.000 2.224 185 E HA 0.441 4.791 4.350 0.000 0.000 0.265 185 E C -0.879 175.649 176.600 -0.120 0.000 0.878 185 E CA -0.923 55.426 56.400 -0.085 0.000 0.759 185 E CB 1.404 31.070 29.700 -0.057 0.000 1.164 185 E HN 0.481 nan 8.360 nan 0.000 0.414 186 R N 4.118 124.569 120.500 -0.082 0.000 2.308 186 R HA 0.466 4.806 4.340 0.000 0.000 0.305 186 R C -0.317 175.952 176.300 -0.052 0.000 1.053 186 R CA -0.163 55.892 56.100 -0.075 0.000 0.957 186 R CB 0.522 30.808 30.300 -0.023 0.000 1.022 186 R HN 0.561 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.190 121.223 -0.055 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502