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 2yyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDVVMAPCSP VECRTAVVID VLRATSTIVT ALSNGASGVI PVKTIEEALE DATA SEQUENCE KKKEGVLICG ERNAQKPKGF NLGNSPLEYR KEKISGKTIV LTTTNGTQVI DATA SEQUENCE EKIRSEEIIA ASFLNLSAVV EYLKSKEDIL LVCAGTNGRF SLEDFLLAGA DATA SEQUENCE IVKRLKRNDL GDGAHAAERY FESVENTREE IKKHSSHAKR LISLGFENDI DATA SEQUENCE EFCTTEDLFK TVPALVNGVF ILK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.305 62.300 0.008 0.000 1.235 2 V CB 0.000 31.828 31.823 0.009 0.000 1.184 3 D N -0.917 119.494 120.400 0.019 0.000 2.579 3 D HA 0.686 5.324 4.640 -0.003 0.000 0.257 3 D C -1.441 174.877 176.300 0.031 0.000 1.176 3 D CA -0.231 53.789 54.000 0.034 0.000 0.914 3 D CB 2.788 43.611 40.800 0.038 0.000 1.431 3 D HN -0.045 nan 8.370 nan 0.000 0.454 4 V N 0.996 120.944 119.914 0.056 0.000 2.656 4 V HA 0.644 4.762 4.120 -0.003 0.000 0.307 4 V C -0.609 175.537 176.094 0.088 0.000 1.051 4 V CA -0.867 61.472 62.300 0.066 0.000 0.893 4 V CB 1.824 33.700 31.823 0.089 0.000 0.999 4 V HN 0.405 nan 8.190 nan 0.000 0.426 5 V N 6.084 126.031 119.914 0.054 0.000 2.656 5 V HA 0.732 4.850 4.120 -0.003 0.000 0.307 5 V C -0.759 175.331 176.094 -0.006 0.000 1.051 5 V CA -0.687 61.633 62.300 0.034 0.000 0.893 5 V CB 1.962 33.796 31.823 0.018 0.000 0.999 5 V HN 0.935 nan 8.190 nan 0.000 0.426 6 M N 7.205 126.776 119.600 -0.048 0.000 2.101 6 M HA 0.789 5.267 4.480 -0.003 0.000 0.340 6 M C 0.252 176.489 176.300 -0.105 0.000 1.057 6 M CA 0.666 55.874 55.300 -0.152 0.000 0.984 6 M CB 0.528 32.909 32.600 -0.366 0.000 1.560 6 M HN 1.879 nan 8.290 nan 0.000 0.435 7 A N 5.422 128.188 122.820 -0.090 0.000 2.251 7 A HA -0.076 4.242 4.320 -0.003 0.000 0.283 7 A C -2.304 175.260 177.584 -0.034 0.000 1.415 7 A CA 0.183 52.184 52.037 -0.059 0.000 0.742 7 A CB -2.191 16.770 19.000 -0.065 0.000 1.151 7 A HN 0.660 nan 8.150 nan 0.000 0.354 8 P HA 0.264 nan 4.420 nan 0.000 0.269 8 P C 0.908 178.203 177.300 -0.009 0.000 1.209 8 P CA -0.110 62.984 63.100 -0.011 0.000 0.776 8 P CB 1.009 32.705 31.700 -0.006 0.000 0.876 9 C N 0.840 120.138 119.300 -0.004 0.000 2.524 9 C HA 0.056 4.514 4.460 -0.003 0.000 0.284 9 C C 1.607 176.596 174.990 -0.002 0.000 1.346 9 C CA 0.724 59.740 59.018 -0.003 0.000 1.739 9 C CB -0.742 26.998 27.740 -0.001 0.000 2.119 9 C HN 0.717 nan 8.230 nan 0.000 0.501 10 S N 1.600 117.300 115.700 -0.001 0.000 2.704 10 S HA 0.584 5.052 4.470 -0.003 0.000 0.305 10 S C -3.031 171.569 174.600 -0.001 0.000 1.107 10 S CA -1.107 57.093 58.200 -0.001 0.000 0.993 10 S CB 0.652 63.852 63.200 0.001 0.000 1.110 10 S HN 0.198 nan 8.310 nan 0.000 0.534 11 P HA 0.168 nan 4.420 nan 0.000 0.267 11 P C -0.291 177.009 177.300 -0.000 0.000 1.209 11 P CA -0.189 62.910 63.100 -0.002 0.000 0.763 11 P CB 0.422 32.120 31.700 -0.003 0.000 0.816 12 V N 0.905 120.820 119.914 0.001 0.000 2.398 12 V HA 0.475 4.593 4.120 -0.003 0.000 0.286 12 V C 0.008 176.103 176.094 0.003 0.000 1.026 12 V CA -0.780 61.522 62.300 0.003 0.000 0.868 12 V CB 1.436 33.262 31.823 0.005 0.000 0.982 12 V HN 0.386 nan 8.190 nan 0.000 0.443 13 E N 3.965 124.167 120.200 0.003 0.000 2.216 13 E HA 0.695 5.043 4.350 -0.003 0.000 0.279 13 E C -0.521 176.082 176.600 0.005 0.000 0.997 13 E CA -0.476 55.926 56.400 0.003 0.000 0.817 13 E CB 1.773 31.474 29.700 0.002 0.000 1.096 13 E HN 1.122 nan 8.360 nan 0.000 0.393 14 C N 0.383 119.686 119.300 0.005 0.000 3.284 14 C HA 0.402 4.860 4.460 -0.003 0.000 0.338 14 C C 1.112 176.108 174.990 0.009 0.000 1.237 14 C CA -0.928 58.095 59.018 0.008 0.000 1.276 14 C CB 1.467 29.213 27.740 0.011 0.000 1.601 14 C HN 1.045 nan 8.230 nan 0.000 0.494 15 R N 0.883 121.389 120.500 0.010 0.000 2.075 15 R HA 0.099 4.436 4.340 -0.003 0.000 0.232 15 R C 0.212 176.525 176.300 0.022 0.000 1.126 15 R CA 1.867 57.974 56.100 0.011 0.000 0.963 15 R CB -0.013 30.291 30.300 0.006 0.000 0.858 15 R HN 0.898 nan 8.270 nan 0.000 0.435 16 T N 0.177 114.748 114.554 0.028 0.000 2.879 16 T HA 0.651 4.999 4.350 -0.003 0.000 0.290 16 T C -1.389 173.336 174.700 0.043 0.000 0.993 16 T CA -0.594 61.537 62.100 0.051 0.000 0.975 16 T CB 1.785 70.692 68.868 0.065 0.000 0.981 16 T HN 0.312 nan 8.240 nan 0.000 0.439 17 A N 2.577 125.424 122.820 0.045 0.000 2.365 17 A HA 0.866 5.184 4.320 -0.003 0.000 0.318 17 A C -0.846 176.756 177.584 0.031 0.000 1.091 17 A CA -0.709 51.346 52.037 0.030 0.000 0.763 17 A CB 1.290 20.303 19.000 0.022 0.000 1.248 17 A HN 0.669 nan 8.150 nan 0.000 0.442 18 V N 2.696 122.618 119.914 0.014 0.000 2.407 18 V HA 0.343 4.461 4.120 -0.003 0.000 0.291 18 V C -0.274 175.814 176.094 -0.010 0.000 1.018 18 V CA -0.585 61.713 62.300 -0.004 0.000 0.842 18 V CB 1.396 33.204 31.823 -0.026 0.000 0.996 18 V HN 0.659 nan 8.190 nan 0.000 0.426 19 V N 6.614 126.531 119.914 0.005 0.000 2.498 19 V HA 0.458 4.576 4.120 -0.003 0.000 0.279 19 V C -0.022 176.041 176.094 -0.052 0.000 1.048 19 V CA -0.131 62.170 62.300 0.002 0.000 0.967 19 V CB 1.343 33.208 31.823 0.070 0.000 0.988 19 V HN 0.674 nan 8.190 nan 0.000 0.473 20 I N 4.310 124.846 120.570 -0.057 0.000 2.439 20 I HA 0.439 4.607 4.170 -0.003 0.000 0.285 20 I C -0.645 175.435 176.117 -0.062 0.000 1.021 20 I CA -0.101 61.151 61.300 -0.080 0.000 1.091 20 I CB 1.887 39.832 38.000 -0.090 0.000 1.242 20 I HN 0.542 nan 8.210 nan 0.000 0.439 21 D N 6.120 126.483 120.400 -0.062 0.000 2.846 21 D HA 0.153 4.791 4.640 -0.003 0.000 0.279 21 D C 0.834 177.127 176.300 -0.011 0.000 1.222 21 D CA -0.143 53.835 54.000 -0.037 0.000 0.769 21 D CB 1.212 41.985 40.800 -0.045 0.000 1.299 21 D HN 0.208 nan 8.370 nan 0.000 0.537 22 V N 0.905 120.828 119.914 0.015 0.000 2.250 22 V HA -0.190 3.928 4.120 -0.003 0.000 0.250 22 V C 1.722 177.886 176.094 0.117 0.000 1.060 22 V CA 1.216 63.558 62.300 0.071 0.000 1.030 22 V CB -0.317 31.599 31.823 0.155 0.000 0.643 22 V HN 0.510 nan 8.190 nan 0.000 0.445 23 L N 1.607 122.922 121.223 0.152 0.000 2.451 23 L HA 0.141 4.479 4.340 -0.003 0.000 0.272 23 L C 1.309 178.257 176.870 0.130 0.000 1.258 23 L CA 0.415 55.359 54.840 0.173 0.000 1.132 23 L CB -0.677 41.544 42.059 0.271 0.000 1.361 23 L HN 0.435 nan 8.230 nan 0.000 0.438 24 R N 0.284 120.832 120.500 0.080 0.000 1.231 24 R HA -0.301 4.037 4.340 -0.003 0.000 0.033 24 R C 1.718 178.007 176.300 -0.019 0.000 0.957 24 R CA 1.152 57.272 56.100 0.032 0.000 1.983 24 R CB -1.736 28.565 30.300 0.002 0.000 0.184 24 R HN 0.556 nan 8.270 nan 0.000 0.729 25 A N 1.243 124.049 122.820 -0.024 0.000 1.870 25 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 25 A C 2.320 179.826 177.584 -0.131 0.000 1.224 25 A CA 3.787 55.784 52.037 -0.067 0.000 0.650 25 A CB -1.363 17.610 19.000 -0.046 0.000 0.836 25 A HN 0.801 nan 8.150 nan 0.000 0.454 26 T N -3.587 110.890 114.554 -0.129 0.000 3.023 26 T HA 0.010 4.358 4.350 -0.003 0.000 0.266 26 T C 1.885 176.484 174.700 -0.168 0.000 1.093 26 T CA 1.496 63.473 62.100 -0.204 0.000 1.129 26 T CB -0.288 68.466 68.868 -0.190 0.000 0.899 26 T HN 0.281 nan 8.240 nan 0.000 0.491 27 S N 1.379 117.030 115.700 -0.081 0.000 2.383 27 S HA -0.061 4.407 4.470 -0.003 0.000 0.227 27 S C 2.278 176.852 174.600 -0.044 0.000 1.026 27 S CA 1.435 59.628 58.200 -0.011 0.000 0.981 27 S CB -0.712 62.536 63.200 0.080 0.000 0.818 27 S HN 0.640 nan 8.310 nan 0.000 0.472 28 T N 2.588 117.061 114.554 -0.136 0.000 2.777 28 T HA 0.064 4.412 4.350 -0.003 0.000 0.266 28 T C 1.735 176.180 174.700 -0.424 0.000 1.040 28 T CA 0.954 62.853 62.100 -0.335 0.000 1.141 28 T CB -0.354 68.264 68.868 -0.417 0.000 0.868 28 T HN 0.293 nan 8.240 nan 0.000 0.444 29 I N 0.755 121.113 120.570 -0.353 0.000 2.163 29 I HA -0.165 4.003 4.170 -0.003 0.000 0.243 29 I C 2.451 178.368 176.117 -0.333 0.000 1.085 29 I CA 0.999 62.074 61.300 -0.375 0.000 1.347 29 I CB -0.419 37.257 38.000 -0.539 0.000 1.044 29 I HN 0.091 nan 8.210 nan 0.000 0.408 30 V N 0.378 120.117 119.914 -0.293 0.000 2.358 30 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 30 V C 2.488 178.348 176.094 -0.390 0.000 1.047 30 V CA 2.432 64.570 62.300 -0.271 0.000 1.035 30 V CB -0.851 30.880 31.823 -0.154 0.000 0.658 30 V HN 0.471 nan 8.190 nan 0.000 0.452 31 T N 0.342 114.723 114.554 -0.288 0.000 2.708 31 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 31 T C 2.082 176.609 174.700 -0.288 0.000 1.037 31 T CA 1.595 63.508 62.100 -0.311 0.000 1.146 31 T CB -0.440 68.509 68.868 0.134 0.000 0.865 31 T HN 0.562 nan 8.240 nan 0.000 0.435 32 A N 1.384 124.063 122.820 -0.235 0.000 1.865 32 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 32 A C 2.313 179.827 177.584 -0.115 0.000 1.191 32 A CA 1.381 53.353 52.037 -0.109 0.000 0.623 32 A CB -0.960 17.950 19.000 -0.151 0.000 0.826 32 A HN 0.474 nan 8.150 nan 0.000 0.444 33 L N -0.402 120.718 121.223 -0.171 0.000 2.141 33 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 33 L C 2.647 179.412 176.870 -0.175 0.000 1.094 33 L CA 1.306 56.065 54.840 -0.136 0.000 0.763 33 L CB -0.319 41.664 42.059 -0.126 0.000 0.908 33 L HN 0.306 nan 8.230 nan 0.000 0.437 34 S N -0.248 115.253 115.700 -0.332 0.000 2.481 34 S HA -0.037 4.431 4.470 -0.003 0.000 0.231 34 S C 1.225 175.693 174.600 -0.220 0.000 0.996 34 S CA 0.704 58.664 58.200 -0.400 0.000 0.942 34 S CB -0.150 62.384 63.200 -1.109 0.000 0.768 34 S HN 0.429 nan 8.310 nan 0.000 0.520 35 N N 0.350 118.953 118.700 -0.161 0.000 2.273 35 N HA 0.250 4.988 4.740 -0.003 0.000 0.231 35 N C 1.012 176.521 175.510 -0.001 0.000 1.134 35 N CA 0.607 53.640 53.050 -0.027 0.000 0.856 35 N CB 1.002 39.505 38.487 0.026 0.000 1.068 35 N HN 0.471 nan 8.380 nan 0.000 0.510 36 G N 0.025 108.814 108.800 -0.018 0.000 2.238 36 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 36 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 36 G C 0.363 175.265 174.900 0.002 0.000 0.996 36 G CA -0.082 45.018 45.100 -0.001 0.000 0.632 36 G HN 0.567 nan 8.290 nan 0.000 0.503 37 A N 0.765 123.587 122.820 0.004 0.000 2.561 37 A HA 0.584 4.902 4.320 -0.003 0.000 0.234 37 A C 1.635 179.223 177.584 0.006 0.000 1.055 37 A CA 1.437 53.483 52.037 0.015 0.000 0.756 37 A CB 0.283 19.298 19.000 0.026 0.000 0.986 37 A HN 1.031 nan 8.150 nan 0.000 0.505 38 S N 0.919 116.626 115.700 0.011 0.000 2.406 38 S HA 0.302 4.770 4.470 -0.003 0.000 0.228 38 S C 0.973 175.581 174.600 0.013 0.000 1.020 38 S CA 1.019 59.224 58.200 0.009 0.000 0.965 38 S CB -0.129 63.075 63.200 0.007 0.000 0.798 38 S HN 1.626 nan 8.310 nan 0.000 0.488 39 G N -0.286 108.526 108.800 0.021 0.000 2.387 39 G HA2 0.459 4.417 3.960 -0.003 0.000 0.294 39 G HA3 0.459 4.417 3.960 -0.003 0.000 0.294 39 G C -2.026 172.903 174.900 0.050 0.000 1.509 39 G CA -0.689 44.433 45.100 0.036 0.000 0.806 39 G HN 0.035 nan 8.290 nan 0.000 0.546 40 V N 1.171 121.139 119.914 0.090 0.000 2.443 40 V HA 0.453 4.571 4.120 -0.003 0.000 0.293 40 V C -0.115 176.063 176.094 0.140 0.000 1.021 40 V CA -0.504 61.858 62.300 0.103 0.000 0.848 40 V CB 1.328 33.199 31.823 0.080 0.000 0.998 40 V HN 0.620 nan 8.190 nan 0.000 0.424 41 I N 7.049 127.667 120.570 0.080 0.000 2.297 41 I HA 0.333 4.501 4.170 -0.003 0.000 0.291 41 I C -2.408 173.747 176.117 0.063 0.000 1.033 41 I CA -1.888 59.442 61.300 0.050 0.000 1.253 41 I CB 1.706 39.714 38.000 0.014 0.000 1.396 41 I HN 0.361 nan 8.210 nan 0.000 0.476 42 P HA 0.136 nan 4.420 nan 0.000 0.271 42 P C -0.776 176.550 177.300 0.043 0.000 1.226 42 P CA 0.021 63.170 63.100 0.081 0.000 0.765 42 P CB 0.889 32.645 31.700 0.094 0.000 0.835 43 V N 4.293 124.238 119.914 0.052 0.000 2.735 43 V HA 0.249 4.367 4.120 -0.003 0.000 0.310 43 V C 1.432 177.558 176.094 0.054 0.000 1.061 43 V CA -0.526 61.799 62.300 0.042 0.000 0.913 43 V CB 2.148 33.994 31.823 0.038 0.000 1.005 43 V HN 0.488 nan 8.190 nan 0.000 0.428 44 K N 1.932 122.357 120.400 0.042 0.000 1.980 44 K HA -0.029 4.289 4.320 -0.003 0.000 0.208 44 K C 0.910 177.543 176.600 0.056 0.000 1.043 44 K CA 1.699 58.011 56.287 0.042 0.000 0.938 44 K CB 0.043 32.560 32.500 0.027 0.000 0.724 44 K HN 0.892 nan 8.250 nan 0.000 0.438 45 T N -2.028 112.562 114.554 0.060 0.000 2.952 45 T HA 0.264 4.612 4.350 -0.003 0.000 0.286 45 T C 1.142 175.914 174.700 0.120 0.000 1.024 45 T CA -0.775 61.369 62.100 0.073 0.000 1.029 45 T CB 1.181 70.081 68.868 0.053 0.000 1.094 45 T HN 0.032 nan 8.240 nan 0.000 0.515 46 I N 0.836 121.491 120.570 0.142 0.000 2.315 46 I HA -0.003 4.165 4.170 -0.003 0.000 0.248 46 I C 2.401 178.633 176.117 0.192 0.000 1.117 46 I CA 1.148 62.598 61.300 0.250 0.000 1.404 46 I CB -0.890 37.210 38.000 0.168 0.000 1.071 46 I HN 0.678 nan 8.210 nan 0.000 0.419 47 E N 0.752 121.018 120.200 0.111 0.000 2.058 47 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 47 E C 2.156 178.790 176.600 0.057 0.000 0.997 47 E CA 1.467 57.912 56.400 0.076 0.000 0.801 47 E CB -0.337 29.394 29.700 0.051 0.000 0.746 47 E HN 0.518 nan 8.360 nan 0.000 0.450 48 E N 0.189 120.419 120.200 0.051 0.000 2.047 48 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 48 E C 2.087 178.693 176.600 0.010 0.000 0.987 48 E CA 0.925 57.341 56.400 0.028 0.000 0.799 48 E CB -0.209 29.507 29.700 0.026 0.000 0.752 48 E HN 0.268 nan 8.360 nan 0.000 0.449 49 A N 1.419 124.252 122.820 0.021 0.000 1.908 49 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 49 A C 2.221 179.728 177.584 -0.129 0.000 1.181 49 A CA 1.254 53.255 52.037 -0.061 0.000 0.627 49 A CB -0.748 18.215 19.000 -0.062 0.000 0.818 49 A HN 0.141 nan 8.150 nan 0.000 0.445 50 L N -0.763 120.424 121.223 -0.061 0.000 2.083 50 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 50 L C 2.549 179.395 176.870 -0.041 0.000 1.083 50 L CA 1.601 56.408 54.840 -0.056 0.000 0.752 50 L CB -0.653 41.431 42.059 0.042 0.000 0.899 50 L HN 0.489 nan 8.230 nan 0.000 0.433 51 E N 0.413 120.602 120.200 -0.020 0.000 2.153 51 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 51 E C 1.629 178.213 176.600 -0.027 0.000 0.988 51 E CA 0.893 57.284 56.400 -0.015 0.000 0.811 51 E CB -0.043 29.654 29.700 -0.005 0.000 0.746 51 E HN 0.454 nan 8.360 nan 0.000 0.466 52 K N 1.174 121.550 120.400 -0.041 0.000 2.551 52 K HA 0.014 4.332 4.320 -0.003 0.000 0.192 52 K C 0.596 177.165 176.600 -0.052 0.000 1.027 52 K CA 0.121 56.382 56.287 -0.043 0.000 1.059 52 K CB 0.122 32.594 32.500 -0.047 0.000 0.831 52 K HN -0.132 nan 8.250 nan 0.000 0.508 53 K N 2.951 123.316 120.400 -0.057 0.000 2.412 53 K HA 0.004 4.322 4.320 -0.003 0.000 0.281 53 K C -0.303 176.275 176.600 -0.037 0.000 1.027 53 K CA 0.708 56.961 56.287 -0.057 0.000 0.989 53 K CB 0.405 32.873 32.500 -0.054 0.000 0.935 53 K HN 0.287 nan 8.250 nan 0.000 0.475 54 K N 1.384 121.763 120.400 -0.035 0.000 2.736 54 K HA 0.143 4.461 4.320 -0.003 0.000 0.290 54 K C -0.950 175.637 176.600 -0.023 0.000 1.033 54 K CA -0.956 55.316 56.287 -0.025 0.000 0.852 54 K CB 0.358 32.845 32.500 -0.021 0.000 1.494 54 K HN 0.326 nan 8.250 nan 0.000 0.378 55 E N 0.569 120.759 120.200 -0.017 0.000 2.529 55 E HA 0.076 4.424 4.350 -0.003 0.000 0.259 55 E C 0.669 177.260 176.600 -0.015 0.000 0.966 55 E CA 2.379 58.770 56.400 -0.015 0.000 0.937 55 E CB 0.280 29.973 29.700 -0.011 0.000 0.923 55 E HN 0.893 nan 8.360 nan 0.000 0.468 56 G N 2.717 111.508 108.800 -0.014 0.000 2.175 56 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 56 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 56 G C -0.130 174.761 174.900 -0.014 0.000 0.982 56 G CA 0.177 45.270 45.100 -0.012 0.000 0.641 56 G HN 0.495 nan 8.290 nan 0.000 0.527 57 V N 1.124 121.025 119.914 -0.022 0.000 2.656 57 V HA 0.744 4.862 4.120 -0.003 0.000 0.307 57 V C 0.160 176.230 176.094 -0.041 0.000 1.051 57 V CA -0.847 61.436 62.300 -0.028 0.000 0.893 57 V CB 2.011 33.813 31.823 -0.035 0.000 0.999 57 V HN 0.292 nan 8.190 nan 0.000 0.426 58 L N 4.924 126.122 121.223 -0.042 0.000 2.341 58 L HA 0.592 4.930 4.340 -0.003 0.000 0.278 58 L C -0.938 175.873 176.870 -0.100 0.000 1.005 58 L CA -0.748 54.055 54.840 -0.061 0.000 0.818 58 L CB 2.008 44.044 42.059 -0.039 0.000 1.259 58 L HN 0.387 nan 8.230 nan 0.000 0.418 59 I N 2.338 122.793 120.570 -0.191 0.000 2.312 59 I HA 0.311 4.479 4.170 -0.003 0.000 0.291 59 I C -0.031 175.863 176.117 -0.373 0.000 1.031 59 I CA -0.201 60.854 61.300 -0.409 0.000 1.293 59 I CB 0.592 38.187 38.000 -0.675 0.000 1.403 59 I HN 0.592 nan 8.210 nan 0.000 0.484 60 C N 3.786 122.993 119.300 -0.156 0.000 2.971 60 C HA 1.025 5.483 4.460 -0.003 0.000 0.310 60 C C 0.663 175.923 174.990 0.450 0.000 1.285 60 C CA -0.412 58.741 59.018 0.226 0.000 1.593 60 C CB 1.465 29.371 27.740 0.276 0.000 2.076 60 C HN 1.085 nan 8.230 nan 0.000 0.472 61 G N 1.237 110.327 108.800 0.482 0.000 2.340 61 G HA2 0.519 4.477 3.960 -0.003 0.000 0.282 61 G HA3 0.519 4.477 3.960 -0.003 0.000 0.282 61 G C -1.896 173.089 174.900 0.141 0.000 1.312 61 G CA 0.093 45.388 45.100 0.325 0.000 0.942 61 G HN 1.077 nan 8.290 nan 0.000 0.495 62 E N -1.167 119.059 120.200 0.043 0.000 2.430 62 E HA 0.868 5.216 4.350 -0.003 0.000 0.279 62 E C -1.052 175.516 176.600 -0.054 0.000 1.003 62 E CA -1.101 55.276 56.400 -0.039 0.000 0.801 62 E CB 1.651 31.345 29.700 -0.010 0.000 1.313 62 E HN 0.528 nan 8.360 nan 0.000 0.459 63 R N 0.993 121.456 120.500 -0.061 0.000 2.515 63 R HA 0.396 4.734 4.340 -0.003 0.000 0.278 63 R C -0.896 175.398 176.300 -0.010 0.000 1.107 63 R CA -0.670 55.406 56.100 -0.040 0.000 0.945 63 R CB 0.717 30.973 30.300 -0.073 0.000 1.219 63 R HN 0.919 nan 8.270 nan 0.000 0.434 64 N N 1.714 120.426 118.700 0.019 0.000 2.741 64 N HA -0.324 4.414 4.740 -0.003 0.000 0.250 64 N C 0.316 175.875 175.510 0.081 0.000 1.115 64 N CA 0.857 53.936 53.050 0.049 0.000 0.724 64 N CB -0.621 37.887 38.487 0.035 0.000 1.090 64 N HN 0.902 nan 8.380 nan 0.000 0.558 65 A N -2.826 120.035 122.820 0.070 0.000 3.396 65 A HA -0.312 4.006 4.320 -0.003 0.000 0.267 65 A C 0.359 177.989 177.584 0.078 0.000 1.139 65 A CA 1.696 53.766 52.037 0.056 0.000 1.115 65 A CB -0.893 18.170 19.000 0.105 0.000 1.133 65 A HN 0.463 nan 8.150 nan 0.000 0.920 66 Q N -0.342 119.509 119.800 0.086 0.000 2.257 66 Q HA 0.447 4.785 4.340 -0.003 0.000 0.262 66 Q C -0.047 175.960 176.000 0.012 0.000 0.997 66 Q CA -0.625 55.242 55.803 0.108 0.000 0.873 66 Q CB 1.414 30.203 28.738 0.085 0.000 1.312 66 Q HN 0.520 nan 8.270 nan 0.000 0.450 67 K N 2.572 122.991 120.400 0.031 0.000 2.412 67 K HA 0.188 4.506 4.320 -0.003 0.000 0.284 67 K C -2.228 174.278 176.600 -0.157 0.000 1.046 67 K CA -1.165 55.099 56.287 -0.038 0.000 0.999 67 K CB 0.224 32.756 32.500 0.052 0.000 0.941 67 K HN 0.204 nan 8.250 nan 0.000 0.474 68 P HA -0.027 nan 4.420 nan 0.000 0.272 68 P C -1.156 175.993 177.300 -0.252 0.000 1.223 68 P CA -0.252 62.535 63.100 -0.521 0.000 0.784 68 P CB 0.530 31.525 31.700 -1.175 0.000 0.923 69 K N 1.473 121.811 120.400 -0.104 0.000 2.451 69 K HA 0.221 4.539 4.320 -0.003 0.000 0.280 69 K C 1.098 177.779 176.600 0.134 0.000 1.020 69 K CA 0.929 57.227 56.287 0.019 0.000 1.008 69 K CB -0.616 31.893 32.500 0.015 0.000 0.917 69 K HN 0.743 nan 8.250 nan 0.000 0.478 70 G N 3.361 112.259 108.800 0.164 0.000 2.234 70 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.235 70 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.235 70 G C -0.169 174.902 174.900 0.286 0.000 0.997 70 G CA -0.163 45.060 45.100 0.204 0.000 0.623 70 G HN 0.501 nan 8.290 nan 0.000 0.514 71 F N 1.659 121.616 119.950 0.012 0.000 2.410 71 F HA 0.457 4.982 4.527 -0.003 0.000 0.334 71 F C 1.651 177.450 175.800 -0.001 0.000 1.134 71 F CA -0.538 57.469 58.000 0.011 0.000 1.227 71 F CB 0.569 39.582 39.000 0.021 0.000 1.194 71 F HN -0.058 nan 8.300 nan 0.000 0.571 72 N N 0.987 119.750 118.700 0.104 0.000 2.220 72 N HA 0.090 4.828 4.740 -0.003 0.000 0.182 72 N C -0.061 175.464 175.510 0.025 0.000 1.023 72 N CA 0.916 53.985 53.050 0.031 0.000 0.856 72 N CB 0.273 38.739 38.487 -0.035 0.000 0.997 72 N HN 0.310 nan 8.380 nan 0.000 0.429 73 L N -0.789 120.461 121.223 0.044 0.000 2.350 73 L HA 0.548 4.886 4.340 -0.003 0.000 0.260 73 L C 0.855 177.805 176.870 0.134 0.000 1.015 73 L CA -0.980 53.851 54.840 -0.016 0.000 0.821 73 L CB 2.141 44.019 42.059 -0.302 0.000 1.370 73 L HN -0.021 nan 8.230 nan 0.000 0.416 74 G N -0.477 108.387 108.800 0.107 0.000 2.714 74 G HA2 0.047 4.005 3.960 -0.003 0.000 0.197 74 G HA3 0.047 4.005 3.960 -0.003 0.000 0.197 74 G C -0.040 174.982 174.900 0.204 0.000 1.449 74 G CA -0.089 45.098 45.100 0.145 0.000 1.065 74 G HN 0.596 nan 8.290 nan 0.000 0.575 75 N N -0.807 117.956 118.700 0.105 0.000 2.401 75 N HA 0.152 4.890 4.740 -0.003 0.000 0.264 75 N C -0.292 175.235 175.510 0.028 0.000 1.238 75 N CA -0.276 52.831 53.050 0.095 0.000 0.889 75 N CB 0.392 38.884 38.487 0.009 0.000 1.196 75 N HN 0.271 nan 8.380 nan 0.000 0.511 76 S N 0.248 116.005 115.700 0.095 0.000 2.438 76 S HA 0.414 4.882 4.470 -0.003 0.000 0.293 76 S C -1.690 173.042 174.600 0.219 0.000 1.141 76 S CA -1.507 56.731 58.200 0.063 0.000 1.080 76 S CB 1.150 64.405 63.200 0.091 0.000 0.978 76 S HN 0.064 nan 8.310 nan 0.000 0.479 77 P HA -0.073 nan 4.420 nan 0.000 0.218 77 P C 1.215 178.566 177.300 0.086 0.000 1.148 77 P CA 0.978 64.193 63.100 0.192 0.000 0.822 77 P CB 0.035 31.928 31.700 0.321 0.000 0.784 78 L N -0.552 120.606 121.223 -0.107 0.000 2.353 78 L HA -0.161 4.177 4.340 -0.003 0.000 0.220 78 L C 1.966 178.806 176.870 -0.050 0.000 1.133 78 L CA 1.353 56.068 54.840 -0.208 0.000 0.798 78 L CB -0.847 41.103 42.059 -0.181 0.000 0.922 78 L HN 0.133 nan 8.230 nan 0.000 0.445 79 E N -0.759 119.464 120.200 0.038 0.000 2.299 79 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 79 E C 0.163 176.641 176.600 -0.203 0.000 0.998 79 E CA 0.384 56.729 56.400 -0.090 0.000 0.851 79 E CB 0.115 29.707 29.700 -0.179 0.000 0.795 79 E HN 0.484 nan 8.360 nan 0.000 0.492 80 Y N 1.759 122.045 120.300 -0.023 0.000 2.830 80 Y HA 0.158 4.705 4.550 -0.003 0.000 0.371 80 Y C 0.269 176.163 175.900 -0.009 0.000 1.246 80 Y CA -0.461 57.631 58.100 -0.013 0.000 1.890 80 Y CB -0.257 38.196 38.460 -0.010 0.000 1.995 80 Y HN -0.244 nan 8.280 nan 0.000 0.430 81 R N 0.829 121.353 120.500 0.039 0.000 2.490 81 R HA 0.094 4.432 4.340 -0.003 0.000 0.278 81 R C 1.603 177.927 176.300 0.039 0.000 1.069 81 R CA -0.498 55.627 56.100 0.041 0.000 1.080 81 R CB 0.952 31.257 30.300 0.007 0.000 1.030 81 R HN 0.406 nan 8.270 nan 0.000 0.491 82 K N 1.997 122.427 120.400 0.050 0.000 2.063 82 K HA -0.233 4.085 4.320 -0.003 0.000 0.208 82 K C 0.749 177.362 176.600 0.023 0.000 1.048 82 K CA 1.939 58.250 56.287 0.040 0.000 0.928 82 K CB 0.180 32.708 32.500 0.047 0.000 0.713 82 K HN 0.481 nan 8.250 nan 0.000 0.442 83 E N 0.131 120.341 120.200 0.017 0.000 2.401 83 E HA -0.135 4.213 4.350 -0.003 0.000 0.199 83 E C 1.273 177.871 176.600 -0.003 0.000 1.023 83 E CA 0.992 57.397 56.400 0.007 0.000 0.859 83 E CB 0.188 29.892 29.700 0.006 0.000 0.780 83 E HN 0.203 nan 8.360 nan 0.000 0.523 84 K N -0.684 119.711 120.400 -0.009 0.000 2.387 84 K HA 0.261 4.579 4.320 -0.003 0.000 0.197 84 K C 1.572 178.157 176.600 -0.025 0.000 1.127 84 K CA 0.418 56.689 56.287 -0.027 0.000 0.950 84 K CB 0.589 33.056 32.500 -0.056 0.000 1.017 84 K HN 0.227 nan 8.250 nan 0.000 0.519 85 I N -3.284 117.283 120.570 -0.005 0.000 4.154 85 I HA 0.303 4.471 4.170 -0.003 0.000 0.334 85 I C 0.282 176.411 176.117 0.021 0.000 1.371 85 I CA -0.445 60.862 61.300 0.012 0.000 1.110 85 I CB 0.865 38.897 38.000 0.053 0.000 1.085 85 I HN -0.181 nan 8.210 nan 0.000 0.398 86 S N 2.145 117.856 115.700 0.017 0.000 2.596 86 S HA 0.319 4.787 4.470 -0.003 0.000 0.298 86 S C 1.451 176.058 174.600 0.011 0.000 1.255 86 S CA 1.211 59.420 58.200 0.015 0.000 1.083 86 S CB -0.319 62.890 63.200 0.015 0.000 0.837 86 S HN 1.019 nan 8.310 nan 0.000 0.499 87 G N 4.190 112.996 108.800 0.010 0.000 2.199 87 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.254 87 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.254 87 G C 0.007 174.911 174.900 0.007 0.000 0.982 87 G CA 0.429 45.533 45.100 0.007 0.000 0.632 87 G HN 0.714 nan 8.290 nan 0.000 0.529 88 K N 0.643 121.048 120.400 0.009 0.000 2.095 88 K HA 0.582 4.900 4.320 -0.003 0.000 0.252 88 K C -0.093 176.516 176.600 0.015 0.000 0.977 88 K CA -0.358 55.934 56.287 0.008 0.000 0.900 88 K CB 1.147 33.650 32.500 0.004 0.000 1.060 88 K HN 0.059 nan 8.250 nan 0.000 0.449 89 T N 2.331 116.891 114.554 0.009 0.000 2.856 89 T HA 0.287 4.635 4.350 -0.003 0.000 0.292 89 T C 0.002 174.714 174.700 0.021 0.000 0.980 89 T CA -0.445 61.663 62.100 0.014 0.000 1.091 89 T CB 0.357 69.226 68.868 0.003 0.000 0.936 89 T HN 0.224 nan 8.240 nan 0.000 0.503 90 I N 4.056 124.651 120.570 0.040 0.000 2.330 90 I HA 0.275 4.443 4.170 -0.003 0.000 0.289 90 I C 0.029 176.172 176.117 0.043 0.000 1.001 90 I CA -0.692 60.646 61.300 0.063 0.000 1.193 90 I CB 1.190 39.261 38.000 0.120 0.000 1.345 90 I HN 0.310 nan 8.210 nan 0.000 0.461 91 V N 7.785 127.705 119.914 0.010 0.000 2.406 91 V HA 0.296 4.413 4.120 -0.003 0.000 0.272 91 V C -0.134 175.969 176.094 0.016 0.000 1.043 91 V CA -0.534 61.761 62.300 -0.009 0.000 0.915 91 V CB 1.810 33.592 31.823 -0.069 0.000 0.988 91 V HN 0.454 nan 8.190 nan 0.000 0.466 92 L N 5.500 126.757 121.223 0.057 0.000 2.349 92 L HA 0.709 5.047 4.340 -0.003 0.000 0.278 92 L C -0.218 176.721 176.870 0.115 0.000 0.996 92 L CA 0.329 55.229 54.840 0.100 0.000 0.825 92 L CB 2.132 44.241 42.059 0.082 0.000 1.243 92 L HN 0.650 nan 8.230 nan 0.000 0.412 93 T N 3.278 117.939 114.554 0.179 0.000 2.847 93 T HA 0.732 5.080 4.350 -0.003 0.000 0.291 93 T C -0.532 174.256 174.700 0.148 0.000 0.998 93 T CA 0.006 62.206 62.100 0.166 0.000 0.967 93 T CB 0.482 69.477 68.868 0.211 0.000 0.954 93 T HN 0.838 nan 8.240 nan 0.000 0.441 94 T N 1.835 116.441 114.554 0.087 0.000 2.908 94 T HA 0.416 4.764 4.350 -0.003 0.000 0.290 94 T C 1.557 176.275 174.700 0.030 0.000 1.034 94 T CA -0.486 61.645 62.100 0.052 0.000 1.010 94 T CB 1.128 70.015 68.868 0.032 0.000 1.068 94 T HN 0.453 nan 8.240 nan 0.000 0.481 95 T N 2.165 116.726 114.554 0.012 0.000 2.582 95 T HA -0.241 4.107 4.350 -0.003 0.000 0.246 95 T C 1.058 175.758 174.700 0.000 0.000 1.236 95 T CA 2.270 64.370 62.100 -0.000 0.000 1.125 95 T CB -0.516 68.342 68.868 -0.017 0.000 0.837 95 T HN 0.788 nan 8.240 nan 0.000 0.458 96 N N 0.160 118.855 118.700 -0.008 0.000 2.433 96 N HA 0.275 5.013 4.740 -0.003 0.000 0.270 96 N C 1.387 176.898 175.510 0.001 0.000 1.354 96 N CA 0.412 53.458 53.050 -0.006 0.000 0.889 96 N CB 0.671 39.146 38.487 -0.020 0.000 1.285 96 N HN 0.436 nan 8.380 nan 0.000 0.503 97 G N 1.557 110.366 108.800 0.014 0.000 2.545 97 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.217 97 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.217 97 G C 1.579 176.500 174.900 0.035 0.000 1.218 97 G CA 2.063 47.180 45.100 0.029 0.000 0.787 97 G HN 0.400 nan 8.290 nan 0.000 0.571 98 T N -1.349 113.224 114.554 0.033 0.000 2.833 98 T HA -0.090 4.258 4.350 -0.003 0.000 0.269 98 T C 2.295 177.002 174.700 0.012 0.000 1.054 98 T CA 1.762 63.876 62.100 0.024 0.000 1.135 98 T CB -0.252 68.627 68.868 0.020 0.000 0.869 98 T HN 0.252 nan 8.240 nan 0.000 0.466 99 Q N 0.979 120.785 119.800 0.009 0.000 2.096 99 Q HA 0.020 4.358 4.340 -0.003 0.000 0.204 99 Q C 2.553 178.553 176.000 0.000 0.000 0.982 99 Q CA 1.350 57.154 55.803 0.002 0.000 0.850 99 Q CB -1.006 27.732 28.738 -0.000 0.000 0.901 99 Q HN 0.498 nan 8.270 nan 0.000 0.422 100 V N 0.229 120.144 119.914 0.002 0.000 2.307 100 V HA -0.206 3.912 4.120 -0.003 0.000 0.245 100 V C 2.045 178.143 176.094 0.007 0.000 1.045 100 V CA 1.478 63.778 62.300 0.000 0.000 1.024 100 V CB -0.488 31.334 31.823 -0.002 0.000 0.651 100 V HN 0.341 nan 8.190 nan 0.000 0.449 101 I N 0.026 120.606 120.570 0.017 0.000 2.264 101 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 101 I C 2.479 178.592 176.117 -0.007 0.000 1.111 101 I CA 1.641 62.949 61.300 0.013 0.000 1.382 101 I CB -0.468 37.541 38.000 0.015 0.000 1.060 101 I HN 0.412 nan 8.210 nan 0.000 0.418 102 E N 0.727 120.923 120.200 -0.007 0.000 2.265 102 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 102 E C 1.819 178.413 176.600 -0.009 0.000 0.996 102 E CA 0.699 57.092 56.400 -0.011 0.000 0.832 102 E CB 0.042 29.737 29.700 -0.008 0.000 0.756 102 E HN 0.373 nan 8.360 nan 0.000 0.491 103 K N 0.388 120.785 120.400 -0.006 0.000 2.366 103 K HA 0.052 4.370 4.320 -0.003 0.000 0.198 103 K C 0.816 177.413 176.600 -0.005 0.000 1.044 103 K CA 0.359 56.643 56.287 -0.005 0.000 0.973 103 K CB 0.157 32.654 32.500 -0.005 0.000 0.767 103 K HN 0.202 nan 8.250 nan 0.000 0.475 104 I N 3.376 123.943 120.570 -0.005 0.000 2.294 104 I HA 0.057 4.225 4.170 -0.003 0.000 0.295 104 I C 0.228 176.339 176.117 -0.009 0.000 1.098 104 I CA -0.310 60.987 61.300 -0.005 0.000 1.277 104 I CB 0.290 38.289 38.000 -0.001 0.000 1.434 104 I HN -0.296 nan 8.210 nan 0.000 0.498 105 R N 4.451 124.947 120.500 -0.006 0.000 3.235 105 R HA 0.334 4.672 4.340 -0.003 0.000 0.232 105 R C -0.393 175.904 176.300 -0.005 0.000 1.475 105 R CA -0.143 55.952 56.100 -0.008 0.000 1.405 105 R CB 0.364 30.660 30.300 -0.005 0.000 1.266 105 R HN 0.545 nan 8.270 nan 0.000 0.650 106 S N 0.056 115.751 115.700 -0.008 0.000 2.546 106 S HA 0.261 4.729 4.470 -0.003 0.000 0.274 106 S C 0.476 175.071 174.600 -0.008 0.000 1.121 106 S CA -0.653 57.546 58.200 -0.003 0.000 0.887 106 S CB 1.457 64.660 63.200 0.005 0.000 1.094 106 S HN 0.487 nan 8.310 nan 0.000 0.474 107 E N 1.432 121.631 120.200 -0.002 0.000 2.371 107 E HA 0.066 4.414 4.350 -0.003 0.000 0.194 107 E C 0.079 176.681 176.600 0.004 0.000 1.012 107 E CA 0.303 56.701 56.400 -0.004 0.000 0.860 107 E CB 0.326 30.026 29.700 -0.000 0.000 0.811 107 E HN 0.621 nan 8.360 nan 0.000 0.502 108 E N 1.379 121.590 120.200 0.019 0.000 2.279 108 E HA 0.305 4.653 4.350 -0.003 0.000 0.252 108 E C -1.304 175.321 176.600 0.042 0.000 0.894 108 E CA -0.221 56.205 56.400 0.044 0.000 0.785 108 E CB 0.765 30.515 29.700 0.083 0.000 1.237 108 E HN -0.001 nan 8.360 nan 0.000 0.418 109 I N 6.913 127.494 120.570 0.017 0.000 2.418 109 I HA 0.433 4.601 4.170 -0.003 0.000 0.287 109 I C -0.022 176.126 176.117 0.051 0.000 1.008 109 I CA -0.873 60.442 61.300 0.024 0.000 1.104 109 I CB 1.346 39.340 38.000 -0.011 0.000 1.264 109 I HN 0.494 nan 8.210 nan 0.000 0.438 110 I N 2.584 123.183 120.570 0.048 0.000 2.957 110 I HA 0.967 5.135 4.170 -0.003 0.000 0.310 110 I C -0.553 175.588 176.117 0.040 0.000 1.063 110 I CA -0.859 60.450 61.300 0.014 0.000 1.033 110 I CB 2.208 40.079 38.000 -0.215 0.000 1.230 110 I HN 0.514 nan 8.210 nan 0.000 0.447 111 A N 2.509 125.292 122.820 -0.063 0.000 2.330 111 A HA 0.936 5.254 4.320 -0.003 0.000 0.327 111 A C -0.468 177.003 177.584 -0.188 0.000 1.155 111 A CA -0.426 51.494 52.037 -0.194 0.000 0.803 111 A CB 1.217 19.899 19.000 -0.529 0.000 1.208 111 A HN 1.187 nan 8.150 nan 0.000 0.477 112 A N 0.992 123.711 122.820 -0.168 0.000 2.454 112 A HA 0.932 5.250 4.320 -0.003 0.000 0.302 112 A C -0.195 177.287 177.584 -0.171 0.000 1.079 112 A CA -0.012 51.928 52.037 -0.161 0.000 0.731 112 A CB 1.653 20.559 19.000 -0.156 0.000 1.299 112 A HN 1.963 nan 8.150 nan 0.000 0.413 113 S N -0.471 115.130 115.700 -0.165 0.000 2.656 113 S HA 0.617 5.085 4.470 -0.003 0.000 0.273 113 S C -0.193 174.301 174.600 -0.176 0.000 1.168 113 S CA -0.411 57.697 58.200 -0.152 0.000 0.817 113 S CB 0.311 63.483 63.200 -0.047 0.000 1.146 113 S HN 0.577 nan 8.310 nan 0.000 0.475 114 F N 1.266 121.184 119.950 -0.053 0.000 2.234 114 F HA 0.125 4.651 4.527 -0.003 0.000 0.299 114 F C 2.056 177.804 175.800 -0.086 0.000 1.087 114 F CA 0.962 58.926 58.000 -0.061 0.000 1.340 114 F CB -0.384 38.584 39.000 -0.054 0.000 1.031 114 F HN 0.417 nan 8.300 nan 0.000 0.500 115 L N 0.347 121.607 121.223 0.062 0.000 2.129 115 L HA -0.251 4.087 4.340 -0.003 0.000 0.212 115 L C 1.267 178.160 176.870 0.038 0.000 1.087 115 L CA 1.598 56.426 54.840 -0.021 0.000 0.757 115 L CB -0.537 41.538 42.059 0.027 0.000 0.896 115 L HN 0.328 nan 8.230 nan 0.000 0.434 116 N N -1.155 117.569 118.700 0.039 0.000 2.451 116 N HA 0.003 4.741 4.740 -0.003 0.000 0.271 116 N C 1.055 176.557 175.510 -0.012 0.000 1.410 116 N CA -0.286 52.786 53.050 0.037 0.000 0.884 116 N CB 0.049 38.562 38.487 0.044 0.000 1.332 116 N HN 0.049 nan 8.380 nan 0.000 0.498 117 L N 1.235 122.444 121.223 -0.024 0.000 1.971 117 L HA -0.082 4.255 4.340 -0.003 0.000 0.215 117 L C 1.887 178.736 176.870 -0.035 0.000 1.072 117 L CA 1.996 56.803 54.840 -0.056 0.000 0.758 117 L CB -1.096 40.943 42.059 -0.033 0.000 0.889 117 L HN 0.202 nan 8.230 nan 0.000 0.433 118 S N -0.294 115.401 115.700 -0.010 0.000 2.382 118 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 118 S C 2.063 176.670 174.600 0.011 0.000 1.027 118 S CA 1.090 59.289 58.200 -0.001 0.000 0.991 118 S CB -0.645 62.558 63.200 0.006 0.000 0.823 118 S HN 0.704 nan 8.310 nan 0.000 0.469 119 A N 0.966 123.798 122.820 0.019 0.000 1.933 119 A HA -0.039 4.279 4.320 -0.003 0.000 0.218 119 A C 2.318 179.933 177.584 0.051 0.000 1.175 119 A CA 1.386 53.446 52.037 0.038 0.000 0.628 119 A CB -0.803 18.219 19.000 0.036 0.000 0.814 119 A HN 0.348 nan 8.150 nan 0.000 0.444 120 V N -0.459 119.464 119.914 0.014 0.000 2.307 120 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 120 V C 2.587 178.718 176.094 0.062 0.000 1.045 120 V CA 1.942 64.252 62.300 0.017 0.000 1.024 120 V CB -0.666 31.127 31.823 -0.049 0.000 0.651 120 V HN 0.375 nan 8.190 nan 0.000 0.449 121 V N 0.034 119.957 119.914 0.015 0.000 2.287 121 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 121 V C 2.572 178.684 176.094 0.031 0.000 1.053 121 V CA 2.300 64.604 62.300 0.006 0.000 1.027 121 V CB -0.629 31.179 31.823 -0.025 0.000 0.646 121 V HN 0.608 nan 8.190 nan 0.000 0.447 122 E N -0.303 119.923 120.200 0.043 0.000 2.110 122 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 122 E C 2.020 178.653 176.600 0.055 0.000 0.988 122 E CA 1.648 58.072 56.400 0.040 0.000 0.804 122 E CB -0.537 29.189 29.700 0.043 0.000 0.745 122 E HN 0.692 nan 8.360 nan 0.000 0.458 123 Y N 0.280 120.570 120.300 -0.016 0.000 2.224 123 Y HA -0.086 4.462 4.550 -0.003 0.000 0.289 123 Y C 1.749 177.640 175.900 -0.015 0.000 1.146 123 Y CA 1.664 59.757 58.100 -0.013 0.000 1.182 123 Y CB -0.000 38.453 38.460 -0.012 0.000 0.983 123 Y HN 0.059 nan 8.280 nan 0.000 0.524 124 L N -0.156 121.126 121.223 0.098 0.000 2.395 124 L HA -0.127 4.211 4.340 -0.003 0.000 0.218 124 L C 2.241 179.084 176.870 -0.045 0.000 1.130 124 L CA 0.330 55.185 54.840 0.025 0.000 0.826 124 L CB -0.424 41.674 42.059 0.066 0.000 0.941 124 L HN 0.050 nan 8.230 nan 0.000 0.451 125 K N 0.655 121.026 120.400 -0.048 0.000 2.077 125 K HA -0.198 4.120 4.320 -0.003 0.000 0.213 125 K C 1.984 178.546 176.600 -0.064 0.000 1.051 125 K CA 2.020 58.279 56.287 -0.048 0.000 0.929 125 K CB -0.610 31.865 32.500 -0.042 0.000 0.715 125 K HN 0.432 nan 8.250 nan 0.000 0.451 126 S N 0.282 115.921 115.700 -0.101 0.000 2.614 126 S HA 0.135 4.603 4.470 -0.003 0.000 0.230 126 S C 0.257 174.797 174.600 -0.100 0.000 0.952 126 S CA -0.366 57.775 58.200 -0.097 0.000 0.949 126 S CB 0.230 63.362 63.200 -0.114 0.000 0.786 126 S HN -0.074 nan 8.310 nan 0.000 0.478 127 K N 2.127 122.472 120.400 -0.092 0.000 2.138 127 K HA 0.511 4.829 4.320 -0.003 0.000 0.263 127 K C -0.091 176.490 176.600 -0.033 0.000 0.965 127 K CA -0.137 56.111 56.287 -0.066 0.000 0.868 127 K CB 1.349 33.819 32.500 -0.050 0.000 1.083 127 K HN 0.440 nan 8.250 nan 0.000 0.443 128 E N 0.360 120.546 120.200 -0.023 0.000 2.249 128 E HA 0.110 4.458 4.350 -0.003 0.000 0.263 128 E C -0.939 175.659 176.600 -0.004 0.000 0.950 128 E CA -0.816 55.576 56.400 -0.013 0.000 0.827 128 E CB 0.925 30.617 29.700 -0.014 0.000 1.220 128 E HN 0.501 nan 8.360 nan 0.000 0.411 129 D N 1.208 121.608 120.400 -0.001 0.000 2.803 129 D HA -0.187 4.451 4.640 -0.003 0.000 0.233 129 D C -1.232 175.074 176.300 0.009 0.000 1.182 129 D CA 0.510 54.513 54.000 0.004 0.000 0.726 129 D CB -1.045 39.757 40.800 0.003 0.000 0.987 129 D HN 0.330 nan 8.370 nan 0.000 0.412 130 I N 1.134 121.709 120.570 0.009 0.000 2.396 130 I HA 0.359 4.527 4.170 -0.003 0.000 0.292 130 I C 0.284 176.408 176.117 0.011 0.000 0.999 130 I CA -1.002 60.306 61.300 0.013 0.000 1.310 130 I CB 1.277 39.283 38.000 0.010 0.000 1.404 130 I HN 0.154 nan 8.210 nan 0.000 0.496 131 L N 7.837 129.067 121.223 0.012 0.000 2.376 131 L HA 0.489 4.827 4.340 -0.003 0.000 0.275 131 L C -1.006 175.867 176.870 0.004 0.000 0.987 131 L CA -0.240 54.606 54.840 0.010 0.000 0.828 131 L CB 1.405 43.471 42.059 0.012 0.000 1.249 131 L HN 0.407 nan 8.230 nan 0.000 0.409 132 L N 6.209 127.430 121.223 -0.003 0.000 2.260 132 L HA 0.469 4.807 4.340 -0.003 0.000 0.289 132 L C -0.554 176.310 176.870 -0.010 0.000 1.057 132 L CA -0.800 54.029 54.840 -0.017 0.000 0.811 132 L CB 1.327 43.363 42.059 -0.039 0.000 1.184 132 L HN 0.309 nan 8.230 nan 0.000 0.429 133 V N 2.764 122.670 119.914 -0.013 0.000 2.304 133 V HA 0.171 4.289 4.120 -0.003 0.000 0.269 133 V C 0.189 176.266 176.094 -0.028 0.000 1.036 133 V CA -0.510 61.782 62.300 -0.013 0.000 0.840 133 V CB 1.038 32.858 31.823 -0.005 0.000 1.036 133 V HN 0.825 nan 8.190 nan 0.000 0.466 134 C N 4.170 123.447 119.300 -0.038 0.000 2.514 134 C HA 0.475 4.933 4.460 -0.003 0.000 0.392 134 C C 1.937 176.882 174.990 -0.074 0.000 1.294 134 C CA 0.108 59.089 59.018 -0.062 0.000 1.957 134 C CB 0.445 28.135 27.740 -0.083 0.000 2.541 134 C HN 1.000 nan 8.230 nan 0.000 0.569 135 A N 3.128 125.908 122.820 -0.067 0.000 1.930 135 A HA 0.420 4.738 4.320 -0.003 0.000 0.217 135 A C 1.383 178.915 177.584 -0.086 0.000 1.175 135 A CA 1.445 53.444 52.037 -0.064 0.000 0.627 135 A CB -1.050 17.918 19.000 -0.054 0.000 0.815 135 A HN 2.123 nan 8.150 nan 0.000 0.443 136 G N -2.685 106.047 108.800 -0.113 0.000 2.796 136 G HA2 0.036 3.994 3.960 -0.003 0.000 0.571 136 G HA3 0.036 3.994 3.960 -0.003 0.000 0.571 136 G C -0.314 174.516 174.900 -0.117 0.000 1.370 136 G CA -0.242 44.782 45.100 -0.126 0.000 0.856 136 G HN 0.932 nan 8.290 nan 0.000 0.538 137 T N 1.499 115.988 114.554 -0.108 0.000 2.906 137 T HA 0.564 4.912 4.350 -0.003 0.000 0.302 137 T C 0.436 175.085 174.700 -0.084 0.000 1.002 137 T CA 0.104 62.115 62.100 -0.149 0.000 0.988 137 T CB 1.036 69.774 68.868 -0.216 0.000 0.972 137 T HN 1.163 nan 8.240 nan 0.000 0.447 138 N N 2.120 120.775 118.700 -0.075 0.000 2.708 138 N HA -0.248 4.490 4.740 -0.003 0.000 0.249 138 N C 1.162 176.658 175.510 -0.023 0.000 1.097 138 N CA 1.634 54.661 53.050 -0.038 0.000 0.710 138 N CB -1.231 37.243 38.487 -0.022 0.000 1.032 138 N HN 1.329 nan 8.380 nan 0.000 0.551 139 G N -1.810 106.973 108.800 -0.029 0.000 2.199 139 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.254 139 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.254 139 G C 0.219 175.115 174.900 -0.006 0.000 0.982 139 G CA 0.584 45.674 45.100 -0.017 0.000 0.632 139 G HN 0.402 nan 8.290 nan 0.000 0.529 140 R N -0.611 119.888 120.500 -0.001 0.000 2.674 140 R HA 0.640 4.978 4.340 -0.003 0.000 0.266 140 R C 0.035 176.365 176.300 0.049 0.000 1.016 140 R CA -1.463 54.658 56.100 0.035 0.000 1.062 140 R CB 0.105 30.430 30.300 0.043 0.000 1.142 140 R HN 0.141 nan 8.270 nan 0.000 0.517 141 F N 0.527 120.428 119.950 -0.081 0.000 2.572 141 F HA -0.024 4.501 4.527 -0.004 0.000 0.370 141 F C 0.742 176.497 175.800 -0.076 0.000 1.103 141 F CA 0.838 58.767 58.000 -0.117 0.000 1.286 141 F CB 0.697 39.587 39.000 -0.183 0.000 1.105 141 F HN 0.235 nan 8.300 nan 0.000 0.583 142 S N 7.010 122.615 115.700 -0.158 0.000 2.448 142 S HA 0.243 4.711 4.470 -0.003 0.000 0.320 142 S C 0.662 175.327 174.600 0.108 0.000 1.071 142 S CA -0.941 57.264 58.200 0.009 0.000 1.113 142 S CB 0.828 63.999 63.200 -0.047 0.000 0.972 142 S HN 0.810 nan 8.310 nan 0.000 0.465 143 L N 5.540 126.928 121.223 0.274 0.000 2.046 143 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 143 L C 2.758 179.856 176.870 0.381 0.000 1.077 143 L CA 2.245 57.290 54.840 0.341 0.000 0.747 143 L CB -0.638 41.590 42.059 0.282 0.000 0.896 143 L HN 0.896 nan 8.230 nan 0.000 0.432 144 E N -1.187 119.202 120.200 0.316 0.000 2.110 144 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 144 E C 1.470 178.249 176.600 0.299 0.000 0.988 144 E CA 1.617 58.231 56.400 0.357 0.000 0.804 144 E CB -0.692 29.197 29.700 0.316 0.000 0.745 144 E HN 0.504 nan 8.360 nan 0.000 0.458 145 D N 0.468 120.976 120.400 0.180 0.000 2.117 145 D HA -0.099 4.539 4.640 -0.003 0.000 0.198 145 D C 1.718 178.096 176.300 0.129 0.000 0.982 145 D CA 0.761 54.808 54.000 0.079 0.000 0.828 145 D CB -0.633 40.166 40.800 -0.002 0.000 0.967 145 D HN 0.156 nan 8.370 nan 0.000 0.464 146 F N 1.143 121.093 119.950 0.001 0.000 2.171 146 F HA -0.130 4.395 4.527 -0.004 0.000 0.300 146 F C 2.076 178.034 175.800 0.263 0.000 1.090 146 F CA 0.610 58.651 58.000 0.068 0.000 1.293 146 F CB -0.332 38.724 39.000 0.092 0.000 1.013 146 F HN -0.096 nan 8.300 nan 0.000 0.486 147 L N -0.312 121.202 121.223 0.485 0.000 2.056 147 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 147 L C 2.195 179.192 176.870 0.212 0.000 1.078 147 L CA 1.563 56.696 54.840 0.489 0.000 0.749 147 L CB -1.192 41.255 42.059 0.647 0.000 0.901 147 L HN 0.243 nan 8.230 nan 0.000 0.433 148 L N -0.215 121.011 121.223 0.005 0.000 2.046 148 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 148 L C 2.496 179.184 176.870 -0.305 0.000 1.077 148 L CA 2.008 56.580 54.840 -0.446 0.000 0.747 148 L CB -1.053 40.556 42.059 -0.750 0.000 0.896 148 L HN 0.269 nan 8.230 nan 0.000 0.432 149 A N -0.483 122.219 122.820 -0.198 0.000 1.908 149 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 149 A C 2.341 179.774 177.584 -0.252 0.000 1.181 149 A CA 1.649 53.568 52.037 -0.197 0.000 0.627 149 A CB -1.612 17.304 19.000 -0.140 0.000 0.818 149 A HN 0.529 nan 8.150 nan 0.000 0.445 150 G N -0.716 107.920 108.800 -0.273 0.000 2.422 150 G HA2 0.036 3.994 3.960 -0.003 0.000 0.218 150 G HA3 0.036 3.994 3.960 -0.003 0.000 0.218 150 G C 1.713 176.294 174.900 -0.530 0.000 1.146 150 G CA 1.373 46.307 45.100 -0.276 0.000 0.769 150 G HN 0.795 nan 8.290 nan 0.000 0.547 151 A N 0.764 123.149 122.820 -0.724 0.000 1.902 151 A HA 0.059 4.377 4.320 -0.003 0.000 0.217 151 A C 2.390 179.588 177.584 -0.642 0.000 1.181 151 A CA 1.238 52.563 52.037 -1.188 0.000 0.623 151 A CB -0.326 18.288 19.000 -0.643 0.000 0.818 151 A HN 0.376 nan 8.150 nan 0.000 0.443 152 I N -0.544 119.787 120.570 -0.399 0.000 2.202 152 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 152 I C 2.361 178.353 176.117 -0.209 0.000 1.091 152 I CA 1.100 62.248 61.300 -0.253 0.000 1.368 152 I CB -0.396 37.488 38.000 -0.194 0.000 1.058 152 I HN 0.145 nan 8.210 nan 0.000 0.410 153 V N 1.070 120.858 119.914 -0.210 0.000 2.287 153 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 153 V C 2.540 178.558 176.094 -0.127 0.000 1.053 153 V CA 2.080 64.297 62.300 -0.138 0.000 1.027 153 V CB -0.674 31.078 31.823 -0.118 0.000 0.646 153 V HN 0.361 nan 8.190 nan 0.000 0.447 154 K N 0.295 120.578 120.400 -0.196 0.000 2.097 154 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 154 K C 2.200 178.746 176.600 -0.089 0.000 1.049 154 K CA 1.367 57.585 56.287 -0.116 0.000 0.933 154 K CB -0.238 32.190 32.500 -0.121 0.000 0.717 154 K HN 0.251 nan 8.250 nan 0.000 0.442 155 R N 0.159 120.575 120.500 -0.141 0.000 2.115 155 R HA -0.006 4.332 4.340 -0.003 0.000 0.230 155 R C 2.275 178.544 176.300 -0.053 0.000 1.111 155 R CA 1.057 57.107 56.100 -0.084 0.000 0.976 155 R CB -0.556 29.683 30.300 -0.101 0.000 0.870 155 R HN 0.291 nan 8.270 nan 0.000 0.445 156 L N 0.797 121.985 121.223 -0.059 0.000 2.156 156 L HA -0.021 4.317 4.340 -0.003 0.000 0.208 156 L C 0.520 177.377 176.870 -0.022 0.000 1.095 156 L CA 0.506 55.323 54.840 -0.037 0.000 0.770 156 L CB -0.367 41.669 42.059 -0.039 0.000 0.914 156 L HN 0.109 nan 8.230 nan 0.000 0.439 157 K N 1.338 121.727 120.400 -0.019 0.000 3.451 157 K HA -0.173 4.144 4.320 -0.003 0.000 0.273 157 K C -0.371 176.229 176.600 -0.000 0.000 0.944 157 K CA 0.248 56.533 56.287 -0.003 0.000 0.734 157 K CB -0.883 31.618 32.500 0.002 0.000 1.437 157 K HN 0.197 nan 8.250 nan 0.000 0.454 158 R N 0.720 121.220 120.500 0.000 0.000 2.543 158 R HA 0.093 4.431 4.340 -0.003 0.000 0.268 158 R C 1.274 177.580 176.300 0.009 0.000 1.067 158 R CA -0.118 55.983 56.100 0.002 0.000 1.142 158 R CB 0.294 30.594 30.300 -0.001 0.000 1.110 158 R HN 0.637 nan 8.270 nan 0.000 0.549 159 N N -0.381 118.323 118.700 0.006 0.000 2.270 159 N HA -0.049 4.689 4.740 -0.003 0.000 0.198 159 N C -0.848 174.666 175.510 0.007 0.000 1.117 159 N CA -0.221 52.834 53.050 0.008 0.000 0.845 159 N CB 0.377 38.866 38.487 0.004 0.000 0.980 159 N HN 0.421 nan 8.380 nan 0.000 0.486 160 D N 0.960 121.365 120.400 0.008 0.000 2.346 160 D HA 0.199 4.837 4.640 -0.003 0.000 0.255 160 D C -1.118 175.191 176.300 0.015 0.000 1.276 160 D CA -0.500 53.504 54.000 0.008 0.000 0.941 160 D CB 0.817 41.620 40.800 0.004 0.000 1.199 160 D HN -0.034 nan 8.370 nan 0.000 0.537 161 L N 1.574 122.811 121.223 0.024 0.000 2.322 161 L HA 0.663 5.001 4.340 -0.003 0.000 0.281 161 L C 1.200 178.097 176.870 0.045 0.000 1.014 161 L CA -0.441 54.424 54.840 0.043 0.000 0.815 161 L CB 2.030 44.136 42.059 0.079 0.000 1.247 161 L HN 0.486 nan 8.230 nan 0.000 0.421 162 G N 0.789 109.620 108.800 0.051 0.000 2.616 162 G HA2 0.218 4.176 3.960 -0.003 0.000 0.268 162 G HA3 0.218 4.176 3.960 -0.003 0.000 0.268 162 G C 0.254 175.210 174.900 0.092 0.000 1.213 162 G CA -0.332 44.801 45.100 0.055 0.000 0.926 162 G HN 0.734 nan 8.290 nan 0.000 0.523 163 D N 0.123 120.578 120.400 0.092 0.000 2.116 163 D HA -0.120 4.518 4.640 -0.003 0.000 0.193 163 D C 2.562 178.974 176.300 0.187 0.000 0.998 163 D CA 1.919 55.998 54.000 0.133 0.000 0.836 163 D CB -0.396 40.467 40.800 0.105 0.000 0.951 163 D HN 0.448 nan 8.370 nan 0.000 0.449 164 G N 0.272 109.173 108.800 0.168 0.000 2.418 164 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.217 164 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.217 164 G C 1.664 176.672 174.900 0.179 0.000 1.158 164 G CA 1.091 46.325 45.100 0.224 0.000 0.771 164 G HN 0.407 nan 8.290 nan 0.000 0.545 165 A N 0.318 123.205 122.820 0.112 0.000 1.898 165 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 165 A C 2.090 179.715 177.584 0.068 0.000 1.181 165 A CA 2.025 54.092 52.037 0.049 0.000 0.620 165 A CB -0.725 18.302 19.000 0.043 0.000 0.819 165 A HN 0.524 nan 8.150 nan 0.000 0.442 166 H N 0.049 119.147 119.070 0.045 0.000 2.321 166 H HA 0.055 4.609 4.556 -0.003 0.000 0.300 166 H C 2.155 177.534 175.328 0.084 0.000 1.087 166 H CA 1.962 58.043 56.048 0.055 0.000 1.319 166 H CB -0.282 29.515 29.762 0.059 0.000 1.379 166 H HN 0.367 nan 8.280 nan 0.000 0.501 167 A N 0.819 123.704 122.820 0.109 0.000 1.902 167 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 167 A C 2.612 180.253 177.584 0.095 0.000 1.181 167 A CA 1.777 53.907 52.037 0.155 0.000 0.623 167 A CB -1.348 17.882 19.000 0.383 0.000 0.818 167 A HN 0.623 nan 8.150 nan 0.000 0.443 168 A N -0.440 122.291 122.820 -0.148 0.000 1.902 168 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 168 A C 2.040 179.496 177.584 -0.214 0.000 1.181 168 A CA 1.801 53.437 52.037 -0.668 0.000 0.623 168 A CB -0.533 17.988 19.000 -0.799 0.000 0.818 168 A HN 0.677 nan 8.150 nan 0.000 0.443 169 E N -0.601 119.525 120.200 -0.123 0.000 2.051 169 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 169 E C 2.249 178.859 176.600 0.016 0.000 0.991 169 E CA 0.911 57.294 56.400 -0.028 0.000 0.799 169 E CB -0.075 29.602 29.700 -0.037 0.000 0.748 169 E HN 0.346 nan 8.360 nan 0.000 0.449 170 R N -0.117 120.331 120.500 -0.086 0.000 2.081 170 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 170 R C 2.323 178.640 176.300 0.028 0.000 1.131 170 R CA 1.371 57.431 56.100 -0.066 0.000 0.960 170 R CB -1.058 29.155 30.300 -0.145 0.000 0.856 170 R HN 0.407 nan 8.270 nan 0.000 0.436 171 Y N 0.856 121.163 120.300 0.011 0.000 2.181 171 Y HA -0.244 4.304 4.550 -0.004 0.000 0.288 171 Y C 2.129 178.071 175.900 0.071 0.000 1.146 171 Y CA 1.242 59.387 58.100 0.075 0.000 1.164 171 Y CB -0.775 37.806 38.460 0.201 0.000 0.982 171 Y HN 0.023 nan 8.280 nan 0.000 0.515 172 F N 1.573 121.296 119.950 -0.377 0.000 2.126 172 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 172 F C 1.989 177.625 175.800 -0.272 0.000 1.096 172 F CA 2.265 60.038 58.000 -0.379 0.000 1.255 172 F CB -0.551 38.336 39.000 -0.188 0.000 0.997 172 F HN 0.178 nan 8.300 nan 0.000 0.479 173 E N -0.288 119.711 120.200 -0.336 0.000 2.333 173 E HA -0.169 4.179 4.350 -0.003 0.000 0.198 173 E C 2.147 178.543 176.600 -0.341 0.000 1.007 173 E CA 1.135 57.314 56.400 -0.369 0.000 0.845 173 E CB -0.307 29.322 29.700 -0.118 0.000 0.766 173 E HN 0.524 nan 8.360 nan 0.000 0.507 174 S N -0.084 115.430 115.700 -0.310 0.000 2.558 174 S HA 0.042 4.510 4.470 -0.003 0.000 0.217 174 S C 0.758 175.207 174.600 -0.252 0.000 0.975 174 S CA -0.332 57.739 58.200 -0.216 0.000 0.912 174 S CB 0.271 63.406 63.200 -0.108 0.000 0.776 174 S HN -0.092 nan 8.310 nan 0.000 0.526 175 V N 2.514 122.190 119.914 -0.397 0.000 2.383 175 V HA 0.378 4.496 4.120 -0.003 0.000 0.275 175 V C 1.159 177.090 176.094 -0.272 0.000 1.036 175 V CA -0.286 61.826 62.300 -0.312 0.000 0.889 175 V CB 1.199 32.807 31.823 -0.358 0.000 0.985 175 V HN 0.305 nan 8.190 nan 0.000 0.459 176 E N 3.970 124.076 120.200 -0.158 0.000 2.140 176 E HA 0.019 4.367 4.350 -0.003 0.000 0.191 176 E C 0.761 177.299 176.600 -0.103 0.000 0.973 176 E CA 0.710 57.034 56.400 -0.128 0.000 0.829 176 E CB 0.270 29.922 29.700 -0.080 0.000 0.781 176 E HN 0.668 nan 8.360 nan 0.000 0.466 177 N N -0.591 118.062 118.700 -0.078 0.000 2.519 177 N HA 0.096 4.834 4.740 -0.003 0.000 0.286 177 N C -0.116 175.357 175.510 -0.061 0.000 1.079 177 N CA 0.136 53.147 53.050 -0.065 0.000 0.878 177 N CB 1.424 39.884 38.487 -0.045 0.000 1.375 177 N HN -0.114 nan 8.380 nan 0.000 0.514 178 T N 2.553 117.052 114.554 -0.091 0.000 2.652 178 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 178 T C 1.764 176.391 174.700 -0.122 0.000 1.039 178 T CA 1.260 63.283 62.100 -0.128 0.000 1.153 178 T CB 0.012 68.700 68.868 -0.300 0.000 0.863 178 T HN 0.554 nan 8.240 nan 0.000 0.428 179 R N 0.824 121.243 120.500 -0.134 0.000 2.083 179 R HA -0.144 4.194 4.340 -0.003 0.000 0.237 179 R C 2.292 178.567 176.300 -0.042 0.000 1.137 179 R CA 1.532 57.575 56.100 -0.094 0.000 0.951 179 R CB -0.088 30.164 30.300 -0.080 0.000 0.851 179 R HN 0.283 nan 8.270 nan 0.000 0.434 180 E N 0.335 120.516 120.200 -0.033 0.000 2.107 180 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 180 E C 1.773 178.375 176.600 0.004 0.000 0.982 180 E CA 1.103 57.491 56.400 -0.020 0.000 0.809 180 E CB -0.164 29.525 29.700 -0.019 0.000 0.756 180 E HN 0.404 nan 8.360 nan 0.000 0.459 181 E N 1.135 121.365 120.200 0.051 0.000 2.058 181 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 181 E C 2.029 178.742 176.600 0.189 0.000 0.997 181 E CA 1.097 57.602 56.400 0.175 0.000 0.801 181 E CB -0.285 29.517 29.700 0.169 0.000 0.746 181 E HN 0.241 nan 8.360 nan 0.000 0.450 182 I N 0.188 120.831 120.570 0.121 0.000 2.286 182 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 182 I C 2.332 178.489 176.117 0.067 0.000 1.104 182 I CA 1.073 62.451 61.300 0.129 0.000 1.397 182 I CB -0.255 37.808 38.000 0.104 0.000 1.072 182 I HN 0.066 nan 8.210 nan 0.000 0.417 183 K N 0.961 121.370 120.400 0.015 0.000 2.147 183 K HA -0.173 4.145 4.320 -0.003 0.000 0.205 183 K C 2.038 178.601 176.600 -0.061 0.000 1.049 183 K CA 1.302 57.582 56.287 -0.013 0.000 0.936 183 K CB -0.048 32.439 32.500 -0.022 0.000 0.722 183 K HN 0.324 nan 8.250 nan 0.000 0.446 184 K N -0.562 119.748 120.400 -0.149 0.000 2.186 184 K HA -0.012 4.306 4.320 -0.003 0.000 0.202 184 K C 1.436 177.761 176.600 -0.459 0.000 1.052 184 K CA 0.766 56.835 56.287 -0.364 0.000 0.965 184 K CB 0.215 32.351 32.500 -0.607 0.000 0.746 184 K HN 0.260 nan 8.250 nan 0.000 0.457 185 H N -1.300 117.813 119.070 0.072 0.000 2.893 185 H HA 0.138 4.693 4.556 -0.003 0.000 0.270 185 H C 0.034 175.416 175.328 0.090 0.000 1.095 185 H CA -0.018 56.077 56.048 0.078 0.000 1.186 185 H CB 0.888 30.707 29.762 0.096 0.000 1.562 185 H HN -0.072 nan 8.280 nan 0.000 0.536 186 S N 1.807 117.615 115.700 0.181 0.000 2.430 186 S HA 0.146 4.614 4.470 -0.003 0.000 0.289 186 S C 1.526 176.208 174.600 0.137 0.000 1.143 186 S CA -0.090 58.215 58.200 0.175 0.000 1.067 186 S CB 0.829 64.139 63.200 0.183 0.000 0.964 186 S HN 0.421 nan 8.310 nan 0.000 0.485 187 S N 4.204 119.989 115.700 0.141 0.000 2.370 187 S HA -0.230 4.238 4.470 -0.003 0.000 0.226 187 S C 1.722 176.411 174.600 0.149 0.000 1.033 187 S CA 1.695 59.968 58.200 0.122 0.000 1.011 187 S CB -0.919 62.348 63.200 0.111 0.000 0.852 187 S HN 0.941 nan 8.310 nan 0.000 0.457 188 H N 2.259 121.371 119.070 0.071 0.000 2.389 188 H HA 0.257 4.812 4.556 -0.003 0.000 0.299 188 H C 2.200 177.572 175.328 0.074 0.000 1.081 188 H CA 1.432 57.520 56.048 0.066 0.000 1.345 188 H CB -0.849 28.949 29.762 0.060 0.000 1.393 188 H HN 0.473 nan 8.280 nan 0.000 0.520 189 A N 0.773 123.609 122.820 0.028 0.000 1.933 189 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 189 A C 2.284 179.855 177.584 -0.021 0.000 1.175 189 A CA 1.707 53.726 52.037 -0.029 0.000 0.628 189 A CB -0.351 18.678 19.000 0.049 0.000 0.814 189 A HN 0.474 nan 8.150 nan 0.000 0.444 190 K N -0.954 119.454 120.400 0.015 0.000 2.097 190 K HA -0.150 4.168 4.320 -0.003 0.000 0.205 190 K C 2.317 178.925 176.600 0.014 0.000 1.050 190 K CA 1.442 57.739 56.287 0.016 0.000 0.938 190 K CB -0.112 32.404 32.500 0.026 0.000 0.718 190 K HN 0.345 nan 8.250 nan 0.000 0.442 191 R N 1.591 122.099 120.500 0.014 0.000 2.075 191 R HA -0.047 4.291 4.340 -0.003 0.000 0.232 191 R C 1.901 178.218 176.300 0.029 0.000 1.126 191 R CA 1.338 57.455 56.100 0.029 0.000 0.963 191 R CB -0.654 29.685 30.300 0.065 0.000 0.858 191 R HN 0.124 nan 8.270 nan 0.000 0.435 192 L N -0.110 121.092 121.223 -0.035 0.000 2.046 192 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 192 L C 2.404 179.369 176.870 0.158 0.000 1.077 192 L CA 1.415 56.310 54.840 0.091 0.000 0.747 192 L CB -0.416 41.603 42.059 -0.067 0.000 0.896 192 L HN 0.219 nan 8.230 nan 0.000 0.432 193 I N -0.821 119.787 120.570 0.064 0.000 2.226 193 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 193 I C 2.502 178.624 176.117 0.009 0.000 1.100 193 I CA 1.150 62.474 61.300 0.041 0.000 1.374 193 I CB -0.234 37.778 38.000 0.020 0.000 1.057 193 I HN 0.167 nan 8.210 nan 0.000 0.413 194 S N 0.636 116.343 115.700 0.012 0.000 2.447 194 S HA -0.022 4.446 4.470 -0.003 0.000 0.233 194 S C 1.762 176.345 174.600 -0.028 0.000 1.006 194 S CA 0.945 59.142 58.200 -0.005 0.000 0.957 194 S CB -0.144 63.061 63.200 0.009 0.000 0.773 194 S HN 0.379 nan 8.310 nan 0.000 0.507 195 L N 0.295 121.507 121.223 -0.020 0.000 2.592 195 L HA 0.244 4.582 4.340 -0.003 0.000 0.227 195 L C 1.588 178.230 176.870 -0.379 0.000 1.127 195 L CA 0.366 55.143 54.840 -0.106 0.000 0.884 195 L CB -0.125 41.978 42.059 0.073 0.000 1.065 195 L HN 0.483 nan 8.230 nan 0.000 0.457 196 G N -0.620 108.008 108.800 -0.285 0.000 2.144 196 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.218 196 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.218 196 G C 0.191 174.878 174.900 -0.356 0.000 0.988 196 G CA -0.397 44.500 45.100 -0.338 0.000 0.659 196 G HN 0.230 nan 8.290 nan 0.000 0.522 197 F N 1.284 121.227 119.950 -0.011 0.000 2.798 197 F HA 0.365 4.891 4.527 -0.001 0.000 0.291 197 F C 1.711 177.512 175.800 0.001 0.000 1.174 197 F CA 0.180 58.178 58.000 -0.003 0.000 1.392 197 F CB 0.300 39.297 39.000 -0.007 0.000 0.966 197 F HN 0.396 nan 8.300 nan 0.000 0.509 198 E N 0.712 120.981 120.200 0.115 0.000 2.118 198 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 198 E C 1.751 178.410 176.600 0.098 0.000 0.992 198 E CA 1.639 58.089 56.400 0.083 0.000 0.804 198 E CB 0.085 29.807 29.700 0.037 0.000 0.741 198 E HN 0.259 nan 8.360 nan 0.000 0.458 199 N N 1.124 119.886 118.700 0.103 0.000 2.205 199 N HA -0.154 4.584 4.740 -0.003 0.000 0.186 199 N C 1.185 176.789 175.510 0.156 0.000 1.015 199 N CA 1.412 54.526 53.050 0.107 0.000 0.862 199 N CB -0.362 38.173 38.487 0.079 0.000 0.986 199 N HN 0.263 nan 8.380 nan 0.000 0.429 200 D N 0.445 120.953 120.400 0.181 0.000 2.144 200 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 200 D C 1.921 178.332 176.300 0.185 0.000 0.984 200 D CA 0.412 54.530 54.000 0.196 0.000 0.834 200 D CB -0.109 40.777 40.800 0.144 0.000 0.955 200 D HN 0.168 nan 8.370 nan 0.000 0.465 201 I N 1.233 121.882 120.570 0.131 0.000 2.226 201 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 201 I C 2.092 178.256 176.117 0.077 0.000 1.100 201 I CA 1.162 62.516 61.300 0.090 0.000 1.374 201 I CB -1.088 36.948 38.000 0.060 0.000 1.057 201 I HN 0.138 nan 8.210 nan 0.000 0.413 202 E N 0.151 120.406 120.200 0.091 0.000 2.072 202 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 202 E C 2.190 178.850 176.600 0.100 0.000 0.985 202 E CA 1.083 57.524 56.400 0.068 0.000 0.801 202 E CB -0.298 29.446 29.700 0.074 0.000 0.750 202 E HN 0.365 nan 8.360 nan 0.000 0.452 203 F N 1.262 121.226 119.950 0.023 0.000 2.102 203 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 203 F C 2.158 177.988 175.800 0.051 0.000 1.105 203 F CA 1.095 59.115 58.000 0.034 0.000 1.239 203 F CB -0.313 38.723 39.000 0.061 0.000 0.991 203 F HN 0.003 nan 8.300 nan 0.000 0.474 204 C N 0.133 119.498 119.300 0.109 0.000 2.432 204 C HA -0.091 4.367 4.460 -0.003 0.000 0.282 204 C C 2.379 177.398 174.990 0.048 0.000 1.388 204 C CA 1.569 60.620 59.018 0.056 0.000 1.777 204 C CB -1.859 25.978 27.740 0.163 0.000 1.882 204 C HN 0.683 nan 8.230 nan 0.000 0.520 205 T N -3.266 111.247 114.554 -0.068 0.000 3.105 205 T HA 0.060 4.408 4.350 -0.003 0.000 0.253 205 T C 0.389 174.929 174.700 -0.267 0.000 1.047 205 T CA 0.170 62.088 62.100 -0.304 0.000 0.944 205 T CB -0.307 68.333 68.868 -0.380 0.000 1.016 205 T HN 0.329 nan 8.240 nan 0.000 0.544 206 T N 3.332 117.778 114.554 -0.181 0.000 2.794 206 T HA 0.251 4.599 4.350 -0.003 0.000 0.296 206 T C -0.006 174.618 174.700 -0.126 0.000 0.949 206 T CA -0.295 61.700 62.100 -0.175 0.000 1.101 206 T CB 1.003 69.729 68.868 -0.235 0.000 0.905 206 T HN 0.405 nan 8.240 nan 0.000 0.516 207 E N 2.368 122.528 120.200 -0.067 0.000 2.331 207 E HA 0.122 4.470 4.350 -0.003 0.000 0.272 207 E C -0.145 176.420 176.600 -0.059 0.000 1.036 207 E CA -0.631 55.768 56.400 -0.002 0.000 0.864 207 E CB 0.482 30.212 29.700 0.049 0.000 1.035 207 E HN 0.577 nan 8.360 nan 0.000 0.408 208 D N 2.225 122.598 120.400 -0.045 0.000 2.701 208 D HA -0.229 4.409 4.640 -0.003 0.000 0.235 208 D C 0.632 176.843 176.300 -0.148 0.000 1.155 208 D CA 0.591 54.554 54.000 -0.062 0.000 0.649 208 D CB -0.941 39.842 40.800 -0.028 0.000 1.050 208 D HN 0.518 nan 8.370 nan 0.000 0.425 209 L N -1.532 119.507 121.223 -0.306 0.000 2.291 209 L HA -0.009 4.329 4.340 -0.003 0.000 0.214 209 L C 0.720 177.175 176.870 -0.692 0.000 1.120 209 L CA 0.926 55.430 54.840 -0.561 0.000 0.799 209 L CB 0.014 41.555 42.059 -0.862 0.000 0.925 209 L HN -0.017 nan 8.230 nan 0.000 0.446 210 F N -1.631 118.302 119.950 -0.027 0.000 2.593 210 F HA 0.361 4.886 4.527 -0.004 0.000 0.320 210 F C 0.485 176.275 175.800 -0.017 0.000 1.060 210 F CA -1.001 56.991 58.000 -0.013 0.000 0.940 210 F CB 1.264 40.255 39.000 -0.016 0.000 1.268 210 F HN -0.421 nan 8.300 nan 0.000 0.475 211 K N -0.110 120.410 120.400 0.200 0.000 2.564 211 K HA 0.210 4.528 4.320 -0.003 0.000 0.205 211 K C -0.192 176.453 176.600 0.075 0.000 1.053 211 K CA -0.120 56.229 56.287 0.103 0.000 1.072 211 K CB 0.423 32.968 32.500 0.076 0.000 0.822 211 K HN 0.672 nan 8.250 nan 0.000 0.497 212 T N -2.771 111.826 114.554 0.072 0.000 2.927 212 T HA 0.607 4.955 4.350 -0.003 0.000 0.281 212 T C -0.032 174.645 174.700 -0.040 0.000 0.998 212 T CA -0.781 61.321 62.100 0.003 0.000 1.019 212 T CB 1.687 70.529 68.868 -0.044 0.000 1.061 212 T HN -0.200 nan 8.240 nan 0.000 0.518 213 V N 2.811 122.677 119.914 -0.080 0.000 2.443 213 V HA 0.346 4.464 4.120 -0.003 0.000 0.272 213 V C -2.608 173.386 176.094 -0.166 0.000 1.002 213 V CA -1.702 60.502 62.300 -0.160 0.000 0.840 213 V CB 0.969 32.636 31.823 -0.260 0.000 1.042 213 V HN 0.810 nan 8.190 nan 0.000 0.446 214 P HA 0.328 nan 4.420 nan 0.000 0.264 214 P C -0.456 176.874 177.300 0.050 0.000 1.193 214 P CA 0.407 63.474 63.100 -0.056 0.000 0.763 214 P CB 0.775 32.368 31.700 -0.177 0.000 0.810 215 A N 3.659 126.552 122.820 0.122 0.000 2.343 215 A HA 0.506 4.824 4.320 -0.003 0.000 0.316 215 A C -0.961 176.663 177.584 0.065 0.000 1.104 215 A CA -0.690 51.397 52.037 0.083 0.000 0.768 215 A CB 0.623 19.615 19.000 -0.013 0.000 1.213 215 A HN 0.523 nan 8.150 nan 0.000 0.456 216 L N 3.775 124.920 121.223 -0.130 0.000 2.342 216 L HA 0.451 4.789 4.340 -0.003 0.000 0.285 216 L C -0.737 175.979 176.870 -0.258 0.000 1.095 216 L CA 0.350 54.869 54.840 -0.536 0.000 0.843 216 L CB 0.605 42.190 42.059 -0.790 0.000 1.201 216 L HN 0.372 nan 8.230 nan 0.000 0.445 217 V N 5.769 125.566 119.914 -0.195 0.000 2.313 217 V HA 0.292 4.410 4.120 -0.003 0.000 0.278 217 V C 0.439 176.464 176.094 -0.114 0.000 1.017 217 V CA -0.817 61.416 62.300 -0.113 0.000 0.823 217 V CB 0.789 32.576 31.823 -0.061 0.000 1.010 217 V HN 0.899 nan 8.190 nan 0.000 0.443 218 N N 4.532 123.169 118.700 -0.105 0.000 2.688 218 N HA -0.209 4.529 4.740 -0.003 0.000 0.258 218 N C 1.083 176.530 175.510 -0.105 0.000 1.016 218 N CA 1.710 54.707 53.050 -0.088 0.000 0.747 218 N CB -0.976 37.475 38.487 -0.059 0.000 0.895 218 N HN 1.509 nan 8.380 nan 0.000 0.543 219 G N -2.089 106.620 108.800 -0.153 0.000 2.184 219 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.264 219 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.264 219 G C -0.059 174.733 174.900 -0.180 0.000 0.975 219 G CA 0.458 45.462 45.100 -0.160 0.000 0.642 219 G HN 1.036 nan 8.290 nan 0.000 0.536 220 V N 0.576 120.375 119.914 -0.193 0.000 2.638 220 V HA 0.654 4.772 4.120 -0.003 0.000 0.306 220 V C -0.243 175.756 176.094 -0.159 0.000 1.052 220 V CA -1.132 61.089 62.300 -0.132 0.000 0.885 220 V CB 1.645 33.437 31.823 -0.052 0.000 0.999 220 V HN 0.179 nan 8.190 nan 0.000 0.424 221 F N 5.879 125.803 119.950 -0.043 0.000 2.445 221 F HA 0.635 5.160 4.527 -0.003 0.000 0.359 221 F C 0.486 176.253 175.800 -0.055 0.000 1.101 221 F CA -0.074 57.892 58.000 -0.056 0.000 1.177 221 F CB 0.708 39.667 39.000 -0.068 0.000 1.110 221 F HN 0.461 nan 8.300 nan 0.000 0.522 222 I N 0.796 121.447 120.570 0.136 0.000 3.343 222 I HA 0.579 4.747 4.170 -0.003 0.000 0.315 222 I C -1.646 174.492 176.117 0.034 0.000 1.153 222 I CA -1.277 60.058 61.300 0.058 0.000 0.952 222 I CB 2.501 40.515 38.000 0.023 0.000 1.287 222 I HN 0.173 nan 8.210 nan 0.000 0.472 223 L N 2.662 123.890 121.223 0.009 0.000 2.295 223 L HA 0.483 4.821 4.340 -0.003 0.000 0.281 223 L C 0.148 177.022 176.870 0.007 0.000 1.018 223 L CA -0.690 54.148 54.840 -0.003 0.000 0.841 223 L CB 1.063 43.113 42.059 -0.015 0.000 1.218 223 L HN 0.653 nan 8.230 nan 0.000 0.424 224 K N 0.000 120.408 120.400 0.013 0.000 2.780 224 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 224 K CA 0.000 56.301 56.287 0.023 0.000 0.838 224 K CB 0.000 32.524 32.500 0.041 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543