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 2yzo_1_B 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 ILKE 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 0.000 176.100 176.094 0.009 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 3 D N 1.357 121.763 120.400 0.010 0.000 2.596 3 D HA 0.803 5.430 4.640 -0.022 0.000 0.262 3 D C -1.654 174.660 176.300 0.022 0.000 1.210 3 D CA -0.239 53.777 54.000 0.026 0.000 0.873 3 D CB 2.686 43.505 40.800 0.033 0.000 1.408 3 D HN 0.363 nan 8.370 nan 0.000 0.441 4 V N 1.092 121.034 119.914 0.046 0.000 2.588 4 V HA 0.625 4.732 4.120 -0.022 0.000 0.304 4 V C -0.519 175.619 176.094 0.075 0.000 1.042 4 V CA -0.862 61.469 62.300 0.051 0.000 0.877 4 V CB 1.751 33.611 31.823 0.060 0.000 0.996 4 V HN 0.411 nan 8.190 nan 0.000 0.425 5 V N 6.287 126.227 119.914 0.045 0.000 2.604 5 V HA 0.733 4.840 4.120 -0.022 0.000 0.305 5 V C -0.666 175.427 176.094 -0.003 0.000 1.043 5 V CA -0.709 61.609 62.300 0.031 0.000 0.888 5 V CB 1.943 33.776 31.823 0.018 0.000 0.995 5 V HN 0.931 nan 8.190 nan 0.000 0.429 6 M N 7.191 126.770 119.600 -0.035 0.000 2.072 6 M HA 0.778 5.245 4.480 -0.022 0.000 0.331 6 M C 0.234 176.483 176.300 -0.086 0.000 1.004 6 M CA 0.633 55.859 55.300 -0.123 0.000 0.952 6 M CB 0.491 32.914 32.600 -0.295 0.000 1.511 6 M HN 1.844 nan 8.290 nan 0.000 0.422 7 A N 5.317 128.093 122.820 -0.074 0.000 2.303 7 A HA -0.076 4.231 4.320 -0.022 0.000 0.286 7 A C -2.272 175.296 177.584 -0.026 0.000 1.429 7 A CA 0.166 52.174 52.037 -0.048 0.000 0.738 7 A CB -2.242 16.727 19.000 -0.052 0.000 1.149 7 A HN 0.657 nan 8.150 nan 0.000 0.364 8 P HA 0.240 nan 4.420 nan 0.000 0.268 8 P C 0.956 178.254 177.300 -0.005 0.000 1.205 8 P CA -0.006 63.090 63.100 -0.006 0.000 0.771 8 P CB 0.906 32.605 31.700 -0.003 0.000 0.858 9 C N 1.029 120.329 119.300 -0.001 0.000 2.524 9 C HA 0.050 4.497 4.460 -0.022 0.000 0.284 9 C C 1.688 176.678 174.990 0.000 0.000 1.346 9 C CA 0.808 59.826 59.018 -0.000 0.000 1.739 9 C CB -0.788 26.953 27.740 0.002 0.000 2.119 9 C HN 0.728 nan 8.230 nan 0.000 0.501 10 S N 0.550 116.251 115.700 0.002 0.000 2.739 10 S HA 0.598 5.055 4.470 -0.022 0.000 0.306 10 S C -3.192 171.409 174.600 0.001 0.000 1.115 10 S CA -1.089 57.111 58.200 0.001 0.000 0.985 10 S CB 0.186 63.388 63.200 0.002 0.000 1.133 10 S HN 0.027 nan 8.310 nan 0.000 0.541 11 P HA 0.207 nan 4.420 nan 0.000 0.265 11 P C -0.667 176.634 177.300 0.002 0.000 1.193 11 P CA -0.305 62.795 63.100 0.000 0.000 0.765 11 P CB 0.321 32.020 31.700 -0.001 0.000 0.823 12 V N 0.381 120.297 119.914 0.002 0.000 2.513 12 V HA 0.564 4.671 4.120 -0.022 0.000 0.299 12 V C -0.274 175.822 176.094 0.003 0.000 1.035 12 V CA -0.640 61.663 62.300 0.004 0.000 0.889 12 V CB 1.988 33.814 31.823 0.006 0.000 0.988 12 V HN 0.370 nan 8.190 nan 0.000 0.440 13 E N 3.346 123.548 120.200 0.004 0.000 2.199 13 E HA 0.723 5.060 4.350 -0.022 0.000 0.265 13 E C -0.860 175.743 176.600 0.004 0.000 0.882 13 E CA -0.516 55.885 56.400 0.003 0.000 0.759 13 E CB 2.095 31.796 29.700 0.001 0.000 1.148 13 E HN 1.164 nan 8.360 nan 0.000 0.412 14 C N 0.263 119.565 119.300 0.004 0.000 3.321 14 C HA 0.472 4.919 4.460 -0.022 0.000 0.329 14 C C 1.172 176.165 174.990 0.005 0.000 1.394 14 C CA -0.794 58.227 59.018 0.005 0.000 1.291 14 C CB 1.617 29.361 27.740 0.007 0.000 1.606 14 C HN 0.972 nan 8.230 nan 0.000 0.463 15 R N 0.268 120.770 120.500 0.004 0.000 2.055 15 R HA 0.150 4.477 4.340 -0.022 0.000 0.226 15 R C 0.219 176.529 176.300 0.016 0.000 1.135 15 R CA 1.586 57.689 56.100 0.006 0.000 0.959 15 R CB -0.163 30.137 30.300 -0.001 0.000 0.854 15 R HN 0.885 nan 8.270 nan 0.000 0.431 16 T N 0.614 115.179 114.554 0.019 0.000 2.791 16 T HA 0.573 4.910 4.350 -0.022 0.000 0.288 16 T C -1.188 173.535 174.700 0.038 0.000 0.999 16 T CA -0.579 61.546 62.100 0.041 0.000 0.952 16 T CB 1.644 70.538 68.868 0.044 0.000 0.938 16 T HN 0.291 nan 8.240 nan 0.000 0.444 17 A N 3.133 125.979 122.820 0.044 0.000 2.317 17 A HA 0.785 5.092 4.320 -0.022 0.000 0.327 17 A C -0.446 177.167 177.584 0.048 0.000 1.178 17 A CA -0.646 51.413 52.037 0.036 0.000 0.817 17 A CB 0.879 19.896 19.000 0.028 0.000 1.189 17 A HN 0.664 nan 8.150 nan 0.000 0.489 18 V N 3.224 123.157 119.914 0.031 0.000 2.350 18 V HA 0.349 4.456 4.120 -0.022 0.000 0.285 18 V C 0.019 176.119 176.094 0.009 0.000 1.014 18 V CA -0.641 61.672 62.300 0.023 0.000 0.831 18 V CB 1.228 33.050 31.823 -0.000 0.000 1.000 18 V HN 0.741 nan 8.190 nan 0.000 0.433 19 V N 7.626 127.555 119.914 0.025 0.000 2.498 19 V HA 0.551 4.658 4.120 -0.022 0.000 0.279 19 V C -0.277 175.795 176.094 -0.038 0.000 1.048 19 V CA 0.006 62.315 62.300 0.014 0.000 0.967 19 V CB 1.173 33.042 31.823 0.077 0.000 0.988 19 V HN 0.749 nan 8.190 nan 0.000 0.473 20 I N 6.338 126.879 120.570 -0.048 0.000 2.418 20 I HA 0.492 4.649 4.170 -0.022 0.000 0.287 20 I C -0.970 175.113 176.117 -0.056 0.000 1.008 20 I CA -0.293 60.963 61.300 -0.073 0.000 1.104 20 I CB 1.872 39.821 38.000 -0.085 0.000 1.264 20 I HN 0.547 nan 8.210 nan 0.000 0.438 21 D N 5.942 126.309 120.400 -0.056 0.000 2.823 21 D HA 0.161 4.788 4.640 -0.022 0.000 0.255 21 D C 0.592 176.890 176.300 -0.004 0.000 1.257 21 D CA -0.185 53.796 54.000 -0.032 0.000 0.803 21 D CB 1.262 42.037 40.800 -0.041 0.000 1.384 21 D HN 0.190 nan 8.370 nan 0.000 0.541 22 V N 1.349 121.282 119.914 0.032 0.000 2.255 22 V HA -0.131 3.976 4.120 -0.022 0.000 0.247 22 V C 1.656 177.831 176.094 0.135 0.000 1.051 22 V CA 1.115 63.473 62.300 0.097 0.000 1.018 22 V CB -0.274 31.667 31.823 0.196 0.000 0.641 22 V HN 0.515 nan 8.190 nan 0.000 0.445 23 L N 1.565 122.885 121.223 0.162 0.000 2.448 23 L HA 0.194 4.521 4.340 -0.022 0.000 0.278 23 L C 1.276 178.231 176.870 0.143 0.000 1.201 23 L CA 0.360 55.313 54.840 0.189 0.000 1.036 23 L CB -0.568 41.674 42.059 0.304 0.000 1.325 23 L HN 0.420 nan 8.230 nan 0.000 0.441 24 R N 0.402 120.958 120.500 0.093 0.000 1.234 24 R HA -0.310 4.017 4.340 -0.022 0.000 0.032 24 R C 1.722 178.013 176.300 -0.015 0.000 0.957 24 R CA 1.195 57.319 56.100 0.040 0.000 1.983 24 R CB -1.732 28.578 30.300 0.016 0.000 0.180 24 R HN 0.574 nan 8.270 nan 0.000 0.729 25 A N 1.224 124.030 122.820 -0.023 0.000 1.870 25 A HA -0.287 4.020 4.320 -0.022 0.000 0.219 25 A C 2.333 179.841 177.584 -0.126 0.000 1.224 25 A CA 3.654 55.651 52.037 -0.066 0.000 0.650 25 A CB -1.340 17.632 19.000 -0.047 0.000 0.836 25 A HN 0.792 nan 8.150 nan 0.000 0.454 26 T N -3.575 110.906 114.554 -0.122 0.000 2.995 26 T HA -0.012 4.325 4.350 -0.022 0.000 0.269 26 T C 1.901 176.513 174.700 -0.147 0.000 1.091 26 T CA 1.584 63.569 62.100 -0.190 0.000 1.128 26 T CB -0.335 68.428 68.868 -0.176 0.000 0.891 26 T HN 0.266 nan 8.240 nan 0.000 0.492 27 S N 1.248 116.911 115.700 -0.061 0.000 2.383 27 S HA -0.059 4.398 4.470 -0.022 0.000 0.227 27 S C 2.279 176.864 174.600 -0.025 0.000 1.026 27 S CA 1.456 59.664 58.200 0.015 0.000 0.981 27 S CB -0.708 62.556 63.200 0.105 0.000 0.818 27 S HN 0.653 nan 8.310 nan 0.000 0.472 28 T N 2.513 116.990 114.554 -0.128 0.000 2.737 28 T HA 0.062 4.399 4.350 -0.022 0.000 0.265 28 T C 1.744 176.199 174.700 -0.408 0.000 1.038 28 T CA 0.980 62.880 62.100 -0.334 0.000 1.144 28 T CB -0.353 68.279 68.868 -0.394 0.000 0.866 28 T HN 0.281 nan 8.240 nan 0.000 0.434 29 I N 0.744 121.116 120.570 -0.329 0.000 2.163 29 I HA -0.179 3.978 4.170 -0.022 0.000 0.243 29 I C 2.472 178.409 176.117 -0.301 0.000 1.085 29 I CA 1.026 62.121 61.300 -0.343 0.000 1.347 29 I CB -0.446 37.253 38.000 -0.501 0.000 1.044 29 I HN 0.086 nan 8.210 nan 0.000 0.408 30 V N 0.386 120.142 119.914 -0.263 0.000 2.295 30 V HA -0.295 3.812 4.120 -0.022 0.000 0.246 30 V C 2.505 178.408 176.094 -0.320 0.000 1.049 30 V CA 2.537 64.698 62.300 -0.232 0.000 1.024 30 V CB -0.906 30.843 31.823 -0.123 0.000 0.648 30 V HN 0.478 nan 8.190 nan 0.000 0.447 31 T N 0.429 114.852 114.554 -0.219 0.000 2.652 31 T HA -0.210 4.127 4.350 -0.022 0.000 0.267 31 T C 2.073 176.627 174.700 -0.244 0.000 1.039 31 T CA 1.787 63.756 62.100 -0.220 0.000 1.153 31 T CB -0.538 68.430 68.868 0.167 0.000 0.863 31 T HN 0.575 nan 8.240 nan 0.000 0.428 32 A N 1.223 123.919 122.820 -0.206 0.000 1.892 32 A HA -0.061 4.246 4.320 -0.022 0.000 0.218 32 A C 2.334 179.860 177.584 -0.097 0.000 1.188 32 A CA 1.484 53.471 52.037 -0.083 0.000 0.631 32 A CB -0.938 17.992 19.000 -0.116 0.000 0.822 32 A HN 0.493 nan 8.150 nan 0.000 0.447 33 L N -0.604 120.524 121.223 -0.159 0.000 2.093 33 L HA -0.113 4.214 4.340 -0.022 0.000 0.208 33 L C 2.697 179.455 176.870 -0.185 0.000 1.085 33 L CA 1.327 56.086 54.840 -0.135 0.000 0.755 33 L CB -0.386 41.598 42.059 -0.125 0.000 0.904 33 L HN 0.292 nan 8.230 nan 0.000 0.435 34 S N -0.117 115.372 115.700 -0.351 0.000 2.447 34 S HA -0.068 4.389 4.470 -0.022 0.000 0.233 34 S C 1.292 175.721 174.600 -0.285 0.000 1.006 34 S CA 0.820 58.739 58.200 -0.469 0.000 0.957 34 S CB -0.206 62.239 63.200 -1.258 0.000 0.773 34 S HN 0.410 nan 8.310 nan 0.000 0.507 35 N N 0.289 118.873 118.700 -0.193 0.000 2.251 35 N HA 0.238 4.965 4.740 -0.022 0.000 0.217 35 N C 1.044 176.548 175.510 -0.010 0.000 1.124 35 N CA 0.608 53.634 53.050 -0.040 0.000 0.843 35 N CB 0.858 39.362 38.487 0.028 0.000 1.024 35 N HN 0.474 nan 8.380 nan 0.000 0.501 36 G N -0.261 108.521 108.800 -0.030 0.000 2.195 36 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.224 36 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.224 36 G C 0.370 175.268 174.900 -0.004 0.000 0.990 36 G CA -0.029 45.065 45.100 -0.010 0.000 0.639 36 G HN 0.572 nan 8.290 nan 0.000 0.514 37 A N 0.633 123.453 122.820 -0.000 0.000 2.520 37 A HA 0.627 4.934 4.320 -0.022 0.000 0.235 37 A C 1.662 179.248 177.584 0.004 0.000 1.065 37 A CA 1.381 53.426 52.037 0.015 0.000 0.764 37 A CB 0.307 19.328 19.000 0.035 0.000 1.002 37 A HN 0.990 nan 8.150 nan 0.000 0.502 38 S N 0.663 116.369 115.700 0.009 0.000 2.387 38 S HA 0.285 4.742 4.470 -0.022 0.000 0.226 38 S C 0.989 175.595 174.600 0.009 0.000 1.026 38 S CA 1.114 59.318 58.200 0.005 0.000 0.972 38 S CB -0.153 63.050 63.200 0.004 0.000 0.814 38 S HN 1.573 nan 8.310 nan 0.000 0.477 39 G N -0.400 108.412 108.800 0.020 0.000 2.466 39 G HA2 0.484 4.431 3.960 -0.022 0.000 0.291 39 G HA3 0.484 4.431 3.960 -0.022 0.000 0.291 39 G C -2.061 172.871 174.900 0.053 0.000 1.460 39 G CA -0.642 44.480 45.100 0.036 0.000 0.791 39 G HN 0.056 nan 8.290 nan 0.000 0.505 40 V N 0.983 120.954 119.914 0.095 0.000 2.482 40 V HA 0.447 4.554 4.120 -0.022 0.000 0.295 40 V C -0.239 175.945 176.094 0.150 0.000 1.026 40 V CA -0.484 61.882 62.300 0.110 0.000 0.856 40 V CB 1.430 33.304 31.823 0.085 0.000 1.001 40 V HN 0.631 nan 8.190 nan 0.000 0.424 41 I N 7.858 128.481 120.570 0.088 0.000 2.291 41 I HA 0.326 4.483 4.170 -0.022 0.000 0.290 41 I C -2.154 174.008 176.117 0.074 0.000 1.050 41 I CA -1.813 59.522 61.300 0.057 0.000 1.245 41 I CB 1.867 39.877 38.000 0.017 0.000 1.405 41 I HN 0.384 nan 8.210 nan 0.000 0.478 42 P HA 0.183 nan 4.420 nan 0.000 0.276 42 P C -0.694 176.637 177.300 0.052 0.000 1.235 42 P CA -0.051 63.110 63.100 0.101 0.000 0.772 42 P CB 1.732 33.524 31.700 0.152 0.000 0.871 43 V N 4.461 124.409 119.914 0.058 0.000 2.789 43 V HA 0.222 4.329 4.120 -0.022 0.000 0.311 43 V C 1.718 177.846 176.094 0.056 0.000 1.073 43 V CA -0.590 61.738 62.300 0.046 0.000 0.921 43 V CB 2.272 34.120 31.823 0.041 0.000 1.009 43 V HN 0.531 nan 8.190 nan 0.000 0.426 44 K N 1.637 122.063 120.400 0.044 0.000 1.984 44 K HA -0.038 4.269 4.320 -0.022 0.000 0.209 44 K C 0.897 177.530 176.600 0.055 0.000 1.046 44 K CA 1.760 58.073 56.287 0.043 0.000 0.934 44 K CB 0.089 32.606 32.500 0.028 0.000 0.717 44 K HN 0.890 nan 8.250 nan 0.000 0.438 45 T N -2.526 112.063 114.554 0.059 0.000 2.952 45 T HA 0.302 4.639 4.350 -0.022 0.000 0.286 45 T C 1.388 176.159 174.700 0.118 0.000 1.024 45 T CA -0.806 61.337 62.100 0.071 0.000 1.029 45 T CB 1.224 70.123 68.868 0.053 0.000 1.094 45 T HN 0.100 nan 8.240 nan 0.000 0.515 46 I N 0.480 121.132 120.570 0.137 0.000 2.315 46 I HA -0.104 4.053 4.170 -0.022 0.000 0.248 46 I C 2.447 178.684 176.117 0.199 0.000 1.117 46 I CA 1.167 62.614 61.300 0.246 0.000 1.404 46 I CB -0.332 37.758 38.000 0.149 0.000 1.071 46 I HN 0.691 nan 8.210 nan 0.000 0.419 47 E N 1.184 121.453 120.200 0.114 0.000 2.031 47 E HA -0.226 4.111 4.350 -0.022 0.000 0.193 47 E C 2.028 178.665 176.600 0.060 0.000 0.994 47 E CA 1.381 57.828 56.400 0.079 0.000 0.800 47 E CB -0.252 29.479 29.700 0.052 0.000 0.752 47 E HN 0.473 nan 8.360 nan 0.000 0.447 48 E N 0.459 120.691 120.200 0.053 0.000 2.110 48 E HA -0.190 4.147 4.350 -0.022 0.000 0.193 48 E C 2.028 178.640 176.600 0.020 0.000 0.988 48 E CA 0.959 57.378 56.400 0.032 0.000 0.804 48 E CB -0.217 29.502 29.700 0.030 0.000 0.745 48 E HN 0.267 nan 8.360 nan 0.000 0.458 49 A N 1.673 124.517 122.820 0.041 0.000 1.845 49 A HA -0.167 4.140 4.320 -0.022 0.000 0.215 49 A C 2.253 179.777 177.584 -0.101 0.000 1.195 49 A CA 1.185 53.207 52.037 -0.026 0.000 0.616 49 A CB -0.846 18.169 19.000 0.025 0.000 0.832 49 A HN 0.138 nan 8.150 nan 0.000 0.443 50 L N 0.189 121.379 121.223 -0.055 0.000 2.187 50 L HA -0.238 4.089 4.340 -0.022 0.000 0.213 50 L C 2.638 179.485 176.870 -0.037 0.000 1.100 50 L CA 1.732 56.536 54.840 -0.060 0.000 0.765 50 L CB -0.702 41.389 42.059 0.053 0.000 0.904 50 L HN 0.759 nan 8.230 nan 0.000 0.437 51 E N 0.887 121.078 120.200 -0.014 0.000 2.268 51 E HA -0.223 4.114 4.350 -0.022 0.000 0.195 51 E C 1.540 178.127 176.600 -0.023 0.000 0.995 51 E CA 1.023 57.417 56.400 -0.010 0.000 0.836 51 E CB -0.064 29.636 29.700 0.001 0.000 0.763 51 E HN 0.459 nan 8.360 nan 0.000 0.491 52 K N 1.037 121.414 120.400 -0.038 0.000 2.417 52 K HA 0.098 4.405 4.320 -0.022 0.000 0.196 52 K C 0.254 176.824 176.600 -0.050 0.000 1.023 52 K CA -0.208 56.055 56.287 -0.039 0.000 1.122 52 K CB 0.252 32.728 32.500 -0.040 0.000 0.850 52 K HN -0.015 nan 8.250 nan 0.000 0.521 53 K N 2.920 123.284 120.400 -0.060 0.000 2.448 53 K HA -0.047 4.260 4.320 -0.022 0.000 0.278 53 K C -0.572 176.003 176.600 -0.041 0.000 1.009 53 K CA 0.610 56.859 56.287 -0.063 0.000 0.995 53 K CB 0.340 32.800 32.500 -0.067 0.000 0.917 53 K HN 0.022 nan 8.250 nan 0.000 0.481 54 K N 2.231 122.608 120.400 -0.038 0.000 2.660 54 K HA 0.074 4.381 4.320 -0.022 0.000 0.285 54 K C -1.258 175.327 176.600 -0.026 0.000 0.997 54 K CA -1.182 55.089 56.287 -0.027 0.000 0.861 54 K CB 0.406 32.893 32.500 -0.023 0.000 1.469 54 K HN 0.532 nan 8.250 nan 0.000 0.395 55 E N 0.798 120.986 120.200 -0.020 0.000 2.502 55 E HA 0.077 4.414 4.350 -0.022 0.000 0.261 55 E C 0.737 177.327 176.600 -0.017 0.000 0.974 55 E CA 1.217 57.607 56.400 -0.018 0.000 0.936 55 E CB -0.091 29.601 29.700 -0.013 0.000 0.926 55 E HN 0.961 nan 8.360 nan 0.000 0.459 56 G N 1.590 110.380 108.800 -0.017 0.000 2.153 56 G HA2 -0.218 3.729 3.960 -0.022 0.000 0.252 56 G HA3 -0.218 3.729 3.960 -0.022 0.000 0.252 56 G C -0.200 174.690 174.900 -0.016 0.000 0.994 56 G CA 0.217 45.308 45.100 -0.014 0.000 0.698 56 G HN 0.621 nan 8.290 nan 0.000 0.521 57 V N 0.885 120.784 119.914 -0.024 0.000 2.569 57 V HA 0.589 4.696 4.120 -0.022 0.000 0.301 57 V C 0.182 176.248 176.094 -0.047 0.000 1.044 57 V CA -0.839 61.443 62.300 -0.030 0.000 0.874 57 V CB 1.839 33.642 31.823 -0.033 0.000 1.002 57 V HN 0.315 nan 8.190 nan 0.000 0.424 58 L N 5.218 126.414 121.223 -0.045 0.000 2.307 58 L HA 0.595 4.922 4.340 -0.022 0.000 0.284 58 L C -0.607 176.196 176.870 -0.111 0.000 1.023 58 L CA -0.778 54.020 54.840 -0.070 0.000 0.810 58 L CB 1.773 43.802 42.059 -0.051 0.000 1.231 58 L HN 0.394 nan 8.230 nan 0.000 0.423 59 I N 2.461 122.903 120.570 -0.213 0.000 2.337 59 I HA 0.247 4.404 4.170 -0.022 0.000 0.291 59 I C 0.031 175.907 176.117 -0.401 0.000 1.046 59 I CA -0.046 60.990 61.300 -0.439 0.000 1.324 59 I CB 0.455 38.008 38.000 -0.744 0.000 1.409 59 I HN 0.621 nan 8.210 nan 0.000 0.494 60 C N 3.906 123.107 119.300 -0.165 0.000 2.971 60 C HA 1.019 5.466 4.460 -0.022 0.000 0.310 60 C C 0.690 175.907 174.990 0.379 0.000 1.285 60 C CA -0.361 58.765 59.018 0.180 0.000 1.593 60 C CB 1.476 29.357 27.740 0.235 0.000 2.076 60 C HN 1.068 nan 8.230 nan 0.000 0.472 61 G N 1.181 110.238 108.800 0.428 0.000 2.339 61 G HA2 0.532 4.479 3.960 -0.022 0.000 0.275 61 G HA3 0.532 4.479 3.960 -0.022 0.000 0.275 61 G C -1.885 173.112 174.900 0.161 0.000 1.323 61 G CA 0.185 45.468 45.100 0.305 0.000 0.927 61 G HN 1.088 nan 8.290 nan 0.000 0.486 62 E N -1.213 119.024 120.200 0.061 0.000 2.437 62 E HA 0.848 5.185 4.350 -0.022 0.000 0.280 62 E C -1.168 175.405 176.600 -0.044 0.000 1.044 62 E CA -1.071 55.317 56.400 -0.020 0.000 0.826 62 E CB 1.526 31.223 29.700 -0.006 0.000 1.358 62 E HN 0.543 nan 8.360 nan 0.000 0.459 63 R N 1.051 121.519 120.500 -0.053 0.000 2.523 63 R HA 0.419 4.747 4.340 -0.022 0.000 0.278 63 R C -0.848 175.447 176.300 -0.009 0.000 1.150 63 R CA -0.493 55.584 56.100 -0.039 0.000 0.987 63 R CB 0.634 30.888 30.300 -0.077 0.000 1.232 63 R HN 0.950 nan 8.270 nan 0.000 0.424 64 N N 1.717 120.427 118.700 0.018 0.000 2.741 64 N HA -0.328 4.399 4.740 -0.022 0.000 0.251 64 N C 0.279 175.833 175.510 0.073 0.000 1.112 64 N CA 0.667 53.744 53.050 0.045 0.000 0.750 64 N CB -0.502 38.005 38.487 0.034 0.000 1.119 64 N HN 0.882 nan 8.380 nan 0.000 0.561 65 A N -1.884 120.972 122.820 0.060 0.000 3.396 65 A HA -0.324 3.983 4.320 -0.022 0.000 0.267 65 A C 0.285 177.886 177.584 0.028 0.000 1.139 65 A CA 1.903 53.962 52.037 0.036 0.000 1.115 65 A CB -1.264 17.781 19.000 0.076 0.000 1.133 65 A HN 0.605 nan 8.150 nan 0.000 0.920 66 Q N -0.679 119.164 119.800 0.070 0.000 2.301 66 Q HA 0.539 4.866 4.340 -0.022 0.000 0.267 66 Q C -0.136 175.880 176.000 0.026 0.000 1.035 66 Q CA -0.734 55.137 55.803 0.114 0.000 0.856 66 Q CB 1.521 30.329 28.738 0.118 0.000 1.337 66 Q HN 0.408 nan 8.270 nan 0.000 0.450 67 K N 2.617 123.050 120.400 0.054 0.000 2.436 67 K HA 0.125 4.432 4.320 -0.022 0.000 0.282 67 K C -2.270 174.251 176.600 -0.131 0.000 1.044 67 K CA -1.143 55.141 56.287 -0.005 0.000 1.028 67 K CB 0.193 32.742 32.500 0.082 0.000 0.919 67 K HN 0.245 nan 8.250 nan 0.000 0.474 68 P HA -0.088 nan 4.420 nan 0.000 0.270 68 P C -1.105 176.014 177.300 -0.302 0.000 1.227 68 P CA -0.156 62.618 63.100 -0.542 0.000 0.788 68 P CB 0.443 31.396 31.700 -1.244 0.000 0.926 69 K N 1.214 121.518 120.400 -0.159 0.000 2.412 69 K HA 0.239 4.546 4.320 -0.022 0.000 0.281 69 K C 0.969 177.633 176.600 0.108 0.000 1.027 69 K CA 0.713 56.992 56.287 -0.012 0.000 0.989 69 K CB -0.666 31.831 32.500 -0.004 0.000 0.935 69 K HN 0.746 nan 8.250 nan 0.000 0.475 70 G N 3.252 112.144 108.800 0.152 0.000 2.179 70 G HA2 -0.248 3.700 3.960 -0.022 0.000 0.260 70 G HA3 -0.248 3.700 3.960 -0.022 0.000 0.260 70 G C -0.288 174.808 174.900 0.327 0.000 0.977 70 G CA -0.089 45.134 45.100 0.205 0.000 0.641 70 G HN 0.485 nan 8.290 nan 0.000 0.533 71 F N 0.866 120.824 119.950 0.013 0.000 2.370 71 F HA 0.505 5.019 4.527 -0.022 0.000 0.324 71 F C 1.543 177.343 175.800 0.001 0.000 1.116 71 F CA -1.171 56.837 58.000 0.012 0.000 1.123 71 F CB 0.783 39.796 39.000 0.022 0.000 1.238 71 F HN -0.108 nan 8.300 nan 0.000 0.536 72 N N 1.002 119.753 118.700 0.084 0.000 2.251 72 N HA 0.084 4.811 4.740 -0.022 0.000 0.181 72 N C -0.103 175.417 175.510 0.018 0.000 1.019 72 N CA 0.967 54.028 53.050 0.019 0.000 0.862 72 N CB 0.315 38.773 38.487 -0.048 0.000 0.992 72 N HN 0.321 nan 8.380 nan 0.000 0.429 73 L N -1.080 120.168 121.223 0.041 0.000 2.376 73 L HA 0.555 4.882 4.340 -0.022 0.000 0.258 73 L C 0.768 177.720 176.870 0.136 0.000 1.013 73 L CA -0.995 53.841 54.840 -0.007 0.000 0.822 73 L CB 2.193 44.101 42.059 -0.252 0.000 1.388 73 L HN -0.034 nan 8.230 nan 0.000 0.413 74 G N -0.560 108.310 108.800 0.117 0.000 2.714 74 G HA2 0.077 4.024 3.960 -0.022 0.000 0.197 74 G HA3 0.077 4.024 3.960 -0.022 0.000 0.197 74 G C -0.098 174.922 174.900 0.200 0.000 1.449 74 G CA -0.096 45.096 45.100 0.153 0.000 1.065 74 G HN 0.589 nan 8.290 nan 0.000 0.575 75 N N -0.804 117.955 118.700 0.097 0.000 2.389 75 N HA 0.142 4.869 4.740 -0.022 0.000 0.260 75 N C -0.220 175.302 175.510 0.020 0.000 1.191 75 N CA -0.275 52.828 53.050 0.088 0.000 0.885 75 N CB 0.391 38.883 38.487 0.009 0.000 1.162 75 N HN 0.273 nan 8.380 nan 0.000 0.512 76 S N 0.318 116.066 115.700 0.079 0.000 2.430 76 S HA 0.389 4.846 4.470 -0.022 0.000 0.289 76 S C -1.640 173.077 174.600 0.195 0.000 1.143 76 S CA -1.458 56.774 58.200 0.053 0.000 1.067 76 S CB 1.098 64.359 63.200 0.101 0.000 0.964 76 S HN 0.068 nan 8.310 nan 0.000 0.485 77 P HA -0.096 nan 4.420 nan 0.000 0.218 77 P C 1.120 178.435 177.300 0.025 0.000 1.146 77 P CA 1.081 64.253 63.100 0.121 0.000 0.813 77 P CB 0.049 31.896 31.700 0.246 0.000 0.778 78 L N -0.777 120.356 121.223 -0.150 0.000 2.362 78 L HA -0.139 4.188 4.340 -0.022 0.000 0.219 78 L C 1.994 178.828 176.870 -0.059 0.000 1.134 78 L CA 1.262 55.955 54.840 -0.247 0.000 0.807 78 L CB -0.781 41.150 42.059 -0.212 0.000 0.927 78 L HN 0.096 nan 8.230 nan 0.000 0.447 79 E N -0.804 119.421 120.200 0.041 0.000 2.371 79 E HA -0.100 4.237 4.350 -0.022 0.000 0.194 79 E C 0.097 176.585 176.600 -0.186 0.000 1.012 79 E CA 0.374 56.726 56.400 -0.080 0.000 0.860 79 E CB 0.149 29.753 29.700 -0.158 0.000 0.811 79 E HN 0.438 nan 8.360 nan 0.000 0.502 80 Y N 1.861 122.141 120.300 -0.032 0.000 2.830 80 Y HA 0.155 4.692 4.550 -0.021 0.000 0.371 80 Y C 0.213 176.109 175.900 -0.008 0.000 1.246 80 Y CA -0.278 57.812 58.100 -0.016 0.000 1.890 80 Y CB -0.515 37.939 38.460 -0.010 0.000 1.995 80 Y HN -0.217 nan 8.280 nan 0.000 0.430 81 R N 0.168 120.695 120.500 0.045 0.000 2.531 81 R HA 0.185 4.512 4.340 -0.022 0.000 0.273 81 R C 1.213 177.540 176.300 0.044 0.000 1.070 81 R CA -0.632 55.497 56.100 0.049 0.000 1.112 81 R CB 1.019 31.328 30.300 0.015 0.000 1.049 81 R HN 0.379 nan 8.270 nan 0.000 0.508 82 K N 1.701 122.133 120.400 0.054 0.000 2.044 82 K HA -0.239 4.068 4.320 -0.022 0.000 0.210 82 K C 1.491 178.104 176.600 0.022 0.000 1.049 82 K CA 1.981 58.293 56.287 0.041 0.000 0.927 82 K CB -0.017 32.511 32.500 0.047 0.000 0.713 82 K HN 0.493 nan 8.250 nan 0.000 0.443 83 E N 0.780 120.990 120.200 0.016 0.000 2.209 83 E HA -0.154 4.183 4.350 -0.022 0.000 0.196 83 E C 1.578 178.174 176.600 -0.006 0.000 0.993 83 E CA 1.103 57.506 56.400 0.005 0.000 0.819 83 E CB 0.082 29.784 29.700 0.004 0.000 0.745 83 E HN 0.115 nan 8.360 nan 0.000 0.477 84 K N -0.191 120.200 120.400 -0.015 0.000 2.348 84 K HA 0.217 4.524 4.320 -0.022 0.000 0.194 84 K C 1.840 178.419 176.600 -0.034 0.000 1.052 84 K CA 0.565 56.830 56.287 -0.036 0.000 1.004 84 K CB 0.766 33.225 32.500 -0.069 0.000 0.873 84 K HN 0.351 nan 8.250 nan 0.000 0.523 85 I N -3.281 117.283 120.570 -0.010 0.000 4.403 85 I HA 0.234 4.391 4.170 -0.022 0.000 0.331 85 I C 0.599 176.727 176.117 0.019 0.000 1.327 85 I CA -0.378 60.928 61.300 0.009 0.000 1.175 85 I CB 0.609 38.642 38.000 0.055 0.000 1.165 85 I HN -0.263 nan 8.210 nan 0.000 0.413 86 S N 2.297 118.006 115.700 0.015 0.000 2.626 86 S HA 0.240 4.697 4.470 -0.022 0.000 0.303 86 S C 1.507 176.111 174.600 0.008 0.000 1.256 86 S CA 1.243 59.451 58.200 0.013 0.000 1.069 86 S CB -0.309 62.898 63.200 0.012 0.000 0.807 86 S HN 1.063 nan 8.310 nan 0.000 0.500 87 G N 3.921 112.725 108.800 0.007 0.000 2.166 87 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.260 87 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.260 87 G C -0.031 174.871 174.900 0.003 0.000 0.986 87 G CA 0.498 45.600 45.100 0.004 0.000 0.683 87 G HN 0.650 nan 8.290 nan 0.000 0.527 88 K N 0.175 120.579 120.400 0.007 0.000 2.208 88 K HA 0.630 4.937 4.320 -0.022 0.000 0.247 88 K C 0.038 176.646 176.600 0.014 0.000 0.953 88 K CA -0.472 55.819 56.287 0.006 0.000 0.837 88 K CB 1.416 33.918 32.500 0.003 0.000 1.131 88 K HN 0.059 nan 8.250 nan 0.000 0.431 89 T N 2.337 116.896 114.554 0.008 0.000 2.806 89 T HA 0.402 4.739 4.350 -0.022 0.000 0.290 89 T C 0.205 174.918 174.700 0.021 0.000 0.966 89 T CA -0.515 61.593 62.100 0.013 0.000 1.060 89 T CB 0.441 69.311 68.868 0.002 0.000 0.927 89 T HN 0.178 nan 8.240 nan 0.000 0.485 90 I N 4.011 124.607 120.570 0.043 0.000 2.339 90 I HA 0.316 4.473 4.170 -0.022 0.000 0.290 90 I C -0.032 176.113 176.117 0.047 0.000 0.994 90 I CA -0.834 60.505 61.300 0.065 0.000 1.191 90 I CB 1.361 39.442 38.000 0.133 0.000 1.343 90 I HN 0.307 nan 8.210 nan 0.000 0.458 91 V N 7.482 127.406 119.914 0.016 0.000 2.383 91 V HA 0.328 4.435 4.120 -0.022 0.000 0.275 91 V C -0.154 175.958 176.094 0.029 0.000 1.036 91 V CA -0.615 61.687 62.300 0.003 0.000 0.889 91 V CB 1.860 33.651 31.823 -0.052 0.000 0.985 91 V HN 0.432 nan 8.190 nan 0.000 0.459 92 L N 5.207 126.469 121.223 0.066 0.000 2.325 92 L HA 0.720 5.047 4.340 -0.022 0.000 0.281 92 L C -0.085 176.852 176.870 0.111 0.000 1.004 92 L CA 0.396 55.296 54.840 0.100 0.000 0.823 92 L CB 2.038 44.147 42.059 0.083 0.000 1.236 92 L HN 0.690 nan 8.230 nan 0.000 0.415 93 T N 3.348 117.999 114.554 0.162 0.000 2.840 93 T HA 0.751 5.088 4.350 -0.022 0.000 0.287 93 T C -0.477 174.303 174.700 0.134 0.000 0.991 93 T CA 0.022 62.214 62.100 0.154 0.000 0.964 93 T CB 0.532 69.523 68.868 0.205 0.000 0.954 93 T HN 0.852 nan 8.240 nan 0.000 0.438 94 T N 1.014 115.617 114.554 0.081 0.000 2.907 94 T HA 0.542 4.879 4.350 -0.022 0.000 0.290 94 T C -0.102 174.615 174.700 0.028 0.000 1.066 94 T CA -0.813 61.316 62.100 0.048 0.000 1.012 94 T CB 1.068 69.954 68.868 0.029 0.000 1.184 94 T HN 0.421 nan 8.240 nan 0.000 0.522 95 T N 3.680 118.239 114.554 0.009 0.000 2.736 95 T HA 0.149 4.486 4.350 -0.022 0.000 0.275 95 T C 0.526 175.222 174.700 -0.007 0.000 0.962 95 T CA 0.171 62.270 62.100 -0.001 0.000 1.214 95 T CB -0.931 67.929 68.868 -0.013 0.000 0.904 95 T HN 0.755 nan 8.240 nan 0.000 0.529 96 N N 1.412 120.113 118.700 0.003 0.000 2.782 96 N HA -0.169 4.558 4.740 -0.022 0.000 0.251 96 N C 1.417 176.930 175.510 0.006 0.000 1.101 96 N CA 0.910 53.960 53.050 0.001 0.000 0.764 96 N CB -1.346 37.134 38.487 -0.011 0.000 1.122 96 N HN 0.783 nan 8.380 nan 0.000 0.561 97 G N 0.700 109.510 108.800 0.017 0.000 2.433 97 G HA2 -0.306 3.641 3.960 -0.022 0.000 0.216 97 G HA3 -0.306 3.641 3.960 -0.022 0.000 0.216 97 G C 1.509 176.432 174.900 0.039 0.000 1.186 97 G CA 2.111 47.228 45.100 0.029 0.000 0.779 97 G HN 0.560 nan 8.290 nan 0.000 0.543 98 T N -1.569 113.008 114.554 0.037 0.000 2.951 98 T HA -0.039 4.298 4.350 -0.022 0.000 0.268 98 T C 2.266 176.977 174.700 0.018 0.000 1.073 98 T CA 1.568 63.686 62.100 0.030 0.000 1.134 98 T CB -0.180 68.701 68.868 0.023 0.000 0.884 98 T HN 0.211 nan 8.240 nan 0.000 0.479 99 Q N 1.433 121.242 119.800 0.014 0.000 2.077 99 Q HA -0.074 4.253 4.340 -0.022 0.000 0.206 99 Q C 2.740 178.743 176.000 0.005 0.000 0.989 99 Q CA 2.061 57.868 55.803 0.007 0.000 0.853 99 Q CB -1.083 27.657 28.738 0.003 0.000 0.907 99 Q HN 0.720 nan 8.270 nan 0.000 0.418 100 V N -2.318 117.600 119.914 0.007 0.000 2.453 100 V HA -0.135 3.972 4.120 -0.022 0.000 0.247 100 V C 1.944 178.047 176.094 0.014 0.000 1.048 100 V CA 1.486 63.789 62.300 0.006 0.000 1.049 100 V CB -0.654 31.171 31.823 0.003 0.000 0.672 100 V HN 0.315 nan 8.190 nan 0.000 0.457 101 I N 0.658 121.243 120.570 0.025 0.000 2.315 101 I HA -0.168 3.989 4.170 -0.022 0.000 0.248 101 I C 2.774 178.891 176.117 0.001 0.000 1.117 101 I CA 1.906 63.221 61.300 0.025 0.000 1.404 101 I CB -0.483 37.539 38.000 0.037 0.000 1.071 101 I HN 0.382 nan 8.210 nan 0.000 0.419 102 E N 0.928 121.127 120.200 -0.001 0.000 2.409 102 E HA -0.152 4.185 4.350 -0.022 0.000 0.198 102 E C 1.300 177.896 176.600 -0.006 0.000 1.024 102 E CA 0.605 57.000 56.400 -0.008 0.000 0.861 102 E CB 0.029 29.726 29.700 -0.006 0.000 0.788 102 E HN 0.464 nan 8.360 nan 0.000 0.521 103 K N 0.598 120.997 120.400 -0.002 0.000 2.437 103 K HA 0.202 4.509 4.320 -0.022 0.000 0.198 103 K C 0.083 176.682 176.600 -0.001 0.000 1.024 103 K CA 0.041 56.327 56.287 -0.002 0.000 1.148 103 K CB 0.489 32.988 32.500 -0.001 0.000 0.860 103 K HN 0.048 nan 8.250 nan 0.000 0.515 104 I N 2.333 122.901 120.570 -0.003 0.000 2.339 104 I HA 0.222 4.379 4.170 -0.022 0.000 0.290 104 I C -0.232 175.881 176.117 -0.006 0.000 0.994 104 I CA -0.898 60.401 61.300 -0.001 0.000 1.191 104 I CB 1.077 39.078 38.000 0.003 0.000 1.343 104 I HN -0.126 nan 8.210 nan 0.000 0.458 105 R N 5.189 125.687 120.500 -0.004 0.000 2.320 105 R HA 0.563 4.890 4.340 -0.022 0.000 0.319 105 R C -0.706 175.592 176.300 -0.003 0.000 0.969 105 R CA -0.480 55.616 56.100 -0.006 0.000 0.857 105 R CB 1.300 31.597 30.300 -0.005 0.000 1.160 105 R HN 0.833 nan 8.270 nan 0.000 0.491 106 S N -0.210 115.488 115.700 -0.005 0.000 2.672 106 S HA 0.326 4.783 4.470 -0.022 0.000 0.271 106 S C 0.209 174.809 174.600 -0.001 0.000 1.171 106 S CA -0.925 57.276 58.200 0.001 0.000 0.817 106 S CB 1.614 64.819 63.200 0.008 0.000 1.150 106 S HN 0.438 nan 8.310 nan 0.000 0.478 107 E N 0.745 120.949 120.200 0.007 0.000 2.442 107 E HA 0.154 4.491 4.350 -0.022 0.000 0.195 107 E C 0.060 176.669 176.600 0.015 0.000 1.030 107 E CA 0.591 56.996 56.400 0.008 0.000 0.869 107 E CB 0.106 29.813 29.700 0.012 0.000 0.857 107 E HN 0.714 nan 8.360 nan 0.000 0.505 108 E N 0.183 120.397 120.200 0.023 0.000 2.400 108 E HA 0.360 4.697 4.350 -0.022 0.000 0.285 108 E C -1.282 175.341 176.600 0.038 0.000 1.005 108 E CA -0.547 55.873 56.400 0.033 0.000 0.816 108 E CB 1.042 30.789 29.700 0.077 0.000 1.220 108 E HN -0.089 nan 8.360 nan 0.000 0.426 109 I N 3.929 124.513 120.570 0.025 0.000 2.439 109 I HA 0.431 4.588 4.170 -0.022 0.000 0.285 109 I C -0.170 176.017 176.117 0.117 0.000 1.021 109 I CA -0.962 60.371 61.300 0.055 0.000 1.091 109 I CB 1.341 39.351 38.000 0.016 0.000 1.242 109 I HN 0.565 nan 8.210 nan 0.000 0.439 110 I N 2.527 123.171 120.570 0.124 0.000 2.750 110 I HA 0.925 5.082 4.170 -0.022 0.000 0.308 110 I C -0.214 175.961 176.117 0.095 0.000 1.016 110 I CA -0.774 60.592 61.300 0.110 0.000 1.098 110 I CB 2.112 40.110 38.000 -0.004 0.000 1.279 110 I HN 0.523 nan 8.210 nan 0.000 0.454 111 A N 3.511 126.319 122.820 -0.020 0.000 2.276 111 A HA 0.854 5.161 4.320 -0.022 0.000 0.316 111 A C -0.227 177.266 177.584 -0.150 0.000 1.229 111 A CA -0.469 51.458 52.037 -0.184 0.000 0.851 111 A CB 0.760 19.436 19.000 -0.541 0.000 1.165 111 A HN 1.073 nan 8.150 nan 0.000 0.513 112 A N 2.242 124.984 122.820 -0.130 0.000 2.350 112 A HA 0.888 5.195 4.320 -0.022 0.000 0.324 112 A C 0.148 177.641 177.584 -0.151 0.000 1.118 112 A CA 0.118 52.077 52.037 -0.129 0.000 0.783 112 A CB 1.084 20.010 19.000 -0.122 0.000 1.236 112 A HN 2.012 nan 8.150 nan 0.000 0.457 113 S N 0.235 115.847 115.700 -0.146 0.000 2.705 113 S HA 0.664 5.122 4.470 -0.022 0.000 0.280 113 S C -0.019 174.481 174.600 -0.166 0.000 1.174 113 S CA -0.491 57.626 58.200 -0.137 0.000 0.823 113 S CB 0.309 63.489 63.200 -0.034 0.000 1.162 113 S HN 0.397 nan 8.310 nan 0.000 0.487 114 F N 0.613 120.544 119.950 -0.032 0.000 2.234 114 F HA 0.180 4.687 4.527 -0.033 0.000 0.299 114 F C 2.097 177.858 175.800 -0.065 0.000 1.087 114 F CA 0.887 58.861 58.000 -0.043 0.000 1.340 114 F CB -0.633 38.344 39.000 -0.039 0.000 1.031 114 F HN 0.424 nan 8.300 nan 0.000 0.500 115 L N 0.311 121.589 121.223 0.091 0.000 2.127 115 L HA -0.234 4.093 4.340 -0.022 0.000 0.211 115 L C 1.203 178.117 176.870 0.072 0.000 1.089 115 L CA 1.509 56.360 54.840 0.019 0.000 0.757 115 L CB -0.525 41.589 42.059 0.092 0.000 0.899 115 L HN 0.311 nan 8.230 nan 0.000 0.434 116 N N -1.069 117.668 118.700 0.060 0.000 2.451 116 N HA 0.005 4.732 4.740 -0.022 0.000 0.271 116 N C 1.032 176.543 175.510 0.000 0.000 1.410 116 N CA -0.286 52.795 53.050 0.052 0.000 0.884 116 N CB 0.048 38.566 38.487 0.051 0.000 1.332 116 N HN 0.056 nan 8.380 nan 0.000 0.498 117 L N 1.389 122.603 121.223 -0.014 0.000 1.956 117 L HA -0.100 4.227 4.340 -0.022 0.000 0.216 117 L C 1.891 178.743 176.870 -0.030 0.000 1.073 117 L CA 2.044 56.854 54.840 -0.051 0.000 0.762 117 L CB -1.157 40.884 42.059 -0.031 0.000 0.889 117 L HN 0.196 nan 8.230 nan 0.000 0.433 118 S N -0.161 115.536 115.700 -0.006 0.000 2.383 118 S HA -0.202 4.255 4.470 -0.022 0.000 0.229 118 S C 2.053 176.660 174.600 0.012 0.000 1.030 118 S CA 1.238 59.438 58.200 0.001 0.000 1.002 118 S CB -0.754 62.451 63.200 0.009 0.000 0.829 118 S HN 0.723 nan 8.310 nan 0.000 0.467 119 A N 0.900 123.732 122.820 0.021 0.000 1.898 119 A HA -0.020 4.287 4.320 -0.022 0.000 0.216 119 A C 2.335 179.951 177.584 0.053 0.000 1.181 119 A CA 1.367 53.425 52.037 0.036 0.000 0.620 119 A CB -0.789 18.230 19.000 0.032 0.000 0.819 119 A HN 0.348 nan 8.150 nan 0.000 0.442 120 V N -0.377 119.553 119.914 0.027 0.000 2.343 120 V HA -0.220 3.887 4.120 -0.022 0.000 0.247 120 V C 2.584 178.715 176.094 0.061 0.000 1.051 120 V CA 1.930 64.257 62.300 0.046 0.000 1.036 120 V CB -0.713 31.101 31.823 -0.014 0.000 0.654 120 V HN 0.368 nan 8.190 nan 0.000 0.451 121 V N -0.210 119.709 119.914 0.009 0.000 2.332 121 V HA -0.234 3.873 4.120 -0.022 0.000 0.248 121 V C 2.620 178.719 176.094 0.008 0.000 1.055 121 V CA 1.921 64.215 62.300 -0.011 0.000 1.038 121 V CB -0.630 31.172 31.823 -0.035 0.000 0.651 121 V HN 0.546 nan 8.190 nan 0.000 0.450 122 E N -0.788 119.431 120.200 0.031 0.000 2.110 122 E HA -0.226 4.111 4.350 -0.022 0.000 0.193 122 E C 2.019 178.648 176.600 0.047 0.000 0.988 122 E CA 1.430 57.849 56.400 0.033 0.000 0.804 122 E CB -0.355 29.372 29.700 0.045 0.000 0.745 122 E HN 0.783 nan 8.360 nan 0.000 0.458 123 Y N 0.892 121.181 120.300 -0.018 0.000 2.314 123 Y HA -0.062 4.474 4.550 -0.023 0.000 0.293 123 Y C 2.035 177.925 175.900 -0.017 0.000 1.129 123 Y CA 1.039 59.130 58.100 -0.015 0.000 1.201 123 Y CB -0.057 38.395 38.460 -0.013 0.000 0.999 123 Y HN -0.067 nan 8.280 nan 0.000 0.541 124 L N -0.498 120.683 121.223 -0.069 0.000 2.341 124 L HA -0.075 4.252 4.340 -0.022 0.000 0.214 124 L C 2.201 178.995 176.870 -0.127 0.000 1.115 124 L CA 0.560 55.328 54.840 -0.120 0.000 0.820 124 L CB -0.402 41.644 42.059 -0.023 0.000 0.944 124 L HN 0.011 nan 8.230 nan 0.000 0.452 125 K N 0.508 120.850 120.400 -0.097 0.000 2.173 125 K HA -0.204 4.103 4.320 -0.022 0.000 0.207 125 K C 2.175 178.720 176.600 -0.093 0.000 1.046 125 K CA 1.939 58.179 56.287 -0.078 0.000 0.929 125 K CB -0.166 32.300 32.500 -0.055 0.000 0.720 125 K HN 0.410 nan 8.250 nan 0.000 0.453 126 S N -0.065 115.553 115.700 -0.137 0.000 2.524 126 S HA 0.081 4.538 4.470 -0.022 0.000 0.216 126 S C 0.470 174.989 174.600 -0.134 0.000 0.987 126 S CA -0.163 57.960 58.200 -0.128 0.000 0.909 126 S CB 0.236 63.351 63.200 -0.141 0.000 0.781 126 S HN -0.038 nan 8.310 nan 0.000 0.521 127 K N 2.223 122.525 120.400 -0.163 0.000 2.237 127 K HA 0.388 4.695 4.320 -0.022 0.000 0.270 127 K C -0.174 176.380 176.600 -0.078 0.000 1.015 127 K CA 0.037 56.244 56.287 -0.133 0.000 0.949 127 K CB 0.995 33.404 32.500 -0.152 0.000 0.976 127 K HN 0.473 nan 8.250 nan 0.000 0.472 128 E N 1.041 121.207 120.200 -0.057 0.000 2.244 128 E HA 0.091 4.428 4.350 -0.022 0.000 0.266 128 E C -1.238 175.346 176.600 -0.027 0.000 0.914 128 E CA -0.500 55.877 56.400 -0.038 0.000 0.794 128 E CB 0.981 30.662 29.700 -0.032 0.000 1.210 128 E HN 0.547 nan 8.360 nan 0.000 0.414 129 D N 2.283 122.671 120.400 -0.019 0.000 3.620 129 D HA -0.173 4.454 4.640 -0.022 0.000 0.237 129 D C -1.605 174.690 176.300 -0.009 0.000 1.111 129 D CA 0.722 54.716 54.000 -0.011 0.000 1.070 129 D CB -0.971 39.824 40.800 -0.008 0.000 0.891 129 D HN 0.377 nan 8.370 nan 0.000 0.412 130 I N 2.194 122.758 120.570 -0.009 0.000 2.474 130 I HA 0.502 4.659 4.170 -0.022 0.000 0.294 130 I C -0.204 175.912 176.117 -0.002 0.000 1.005 130 I CA -1.257 60.040 61.300 -0.005 0.000 1.113 130 I CB 1.646 39.637 38.000 -0.014 0.000 1.289 130 I HN 0.242 nan 8.210 nan 0.000 0.436 131 L N 7.515 128.740 121.223 0.003 0.000 2.372 131 L HA 0.510 4.837 4.340 -0.022 0.000 0.274 131 L C -1.163 175.707 176.870 0.001 0.000 0.988 131 L CA -0.233 54.609 54.840 0.004 0.000 0.833 131 L CB 1.373 43.437 42.059 0.008 0.000 1.236 131 L HN 0.418 nan 8.230 nan 0.000 0.410 132 L N 6.221 127.439 121.223 -0.008 0.000 2.260 132 L HA 0.443 4.770 4.340 -0.022 0.000 0.289 132 L C -0.530 176.333 176.870 -0.011 0.000 1.057 132 L CA -0.749 54.079 54.840 -0.020 0.000 0.811 132 L CB 1.276 43.309 42.059 -0.043 0.000 1.184 132 L HN 0.318 nan 8.230 nan 0.000 0.429 133 V N 2.885 122.793 119.914 -0.011 0.000 2.318 133 V HA 0.171 4.278 4.120 -0.022 0.000 0.271 133 V C 0.179 176.259 176.094 -0.023 0.000 1.030 133 V CA -0.516 61.778 62.300 -0.010 0.000 0.844 133 V CB 1.052 32.875 31.823 0.001 0.000 1.015 133 V HN 0.821 nan 8.190 nan 0.000 0.460 134 C N 4.154 123.433 119.300 -0.034 0.000 2.435 134 C HA 0.483 4.930 4.460 -0.022 0.000 0.375 134 C C 1.932 176.884 174.990 -0.063 0.000 1.281 134 C CA 0.069 59.055 59.018 -0.054 0.000 1.963 134 C CB 0.470 28.167 27.740 -0.072 0.000 2.490 134 C HN 0.998 nan 8.230 nan 0.000 0.557 135 A N 3.118 125.904 122.820 -0.057 0.000 1.969 135 A HA 0.411 4.718 4.320 -0.022 0.000 0.218 135 A C 1.408 178.947 177.584 -0.075 0.000 1.169 135 A CA 1.455 53.459 52.037 -0.054 0.000 0.635 135 A CB -1.059 17.914 19.000 -0.046 0.000 0.810 135 A HN 2.104 nan 8.150 nan 0.000 0.445 136 G N -2.530 106.211 108.800 -0.099 0.000 2.782 136 G HA2 -0.021 3.926 3.960 -0.022 0.000 0.228 136 G HA3 -0.021 3.926 3.960 -0.022 0.000 0.228 136 G C -0.255 174.583 174.900 -0.104 0.000 1.372 136 G CA -0.191 44.841 45.100 -0.113 0.000 0.862 136 G HN 0.890 nan 8.290 nan 0.000 0.547 137 T N 1.705 116.205 114.554 -0.091 0.000 2.892 137 T HA 0.547 4.884 4.350 -0.022 0.000 0.311 137 T C 0.423 175.082 174.700 -0.068 0.000 1.033 137 T CA 0.152 62.176 62.100 -0.126 0.000 0.991 137 T CB 0.813 69.585 68.868 -0.161 0.000 0.981 137 T HN 1.104 nan 8.240 nan 0.000 0.457 138 N N 2.326 120.987 118.700 -0.065 0.000 2.727 138 N HA -0.241 4.486 4.740 -0.022 0.000 0.249 138 N C 1.176 176.675 175.510 -0.017 0.000 1.048 138 N CA 1.554 54.584 53.050 -0.032 0.000 0.714 138 N CB -1.280 37.197 38.487 -0.017 0.000 0.959 138 N HN 1.293 nan 8.380 nan 0.000 0.544 139 G N -1.868 106.918 108.800 -0.023 0.000 2.199 139 G HA2 -0.354 3.593 3.960 -0.022 0.000 0.254 139 G HA3 -0.354 3.593 3.960 -0.022 0.000 0.254 139 G C 0.281 175.181 174.900 -0.000 0.000 0.982 139 G CA 0.648 45.741 45.100 -0.012 0.000 0.632 139 G HN 0.437 nan 8.290 nan 0.000 0.529 140 R N -0.642 119.861 120.500 0.005 0.000 2.607 140 R HA 0.633 4.960 4.340 -0.022 0.000 0.261 140 R C 0.029 176.364 176.300 0.058 0.000 1.051 140 R CA -1.434 54.691 56.100 0.042 0.000 1.110 140 R CB 0.012 30.342 30.300 0.050 0.000 1.158 140 R HN 0.147 nan 8.270 nan 0.000 0.543 141 F N 0.469 120.379 119.950 -0.066 0.000 2.538 141 F HA -0.004 4.508 4.527 -0.026 0.000 0.371 141 F C 0.698 176.464 175.800 -0.057 0.000 1.087 141 F CA 0.736 58.678 58.000 -0.097 0.000 1.250 141 F CB 0.720 39.623 39.000 -0.161 0.000 1.110 141 F HN 0.217 nan 8.300 nan 0.000 0.570 142 S N 7.150 122.758 115.700 -0.155 0.000 2.461 142 S HA 0.228 4.685 4.470 -0.022 0.000 0.322 142 S C 0.711 175.376 174.600 0.108 0.000 1.063 142 S CA -0.923 57.285 58.200 0.014 0.000 1.120 142 S CB 0.710 63.885 63.200 -0.042 0.000 0.968 142 S HN 0.813 nan 8.310 nan 0.000 0.467 143 L N 5.594 126.994 121.223 0.295 0.000 2.012 143 L HA -0.061 4.266 4.340 -0.022 0.000 0.210 143 L C 2.747 179.859 176.870 0.403 0.000 1.073 143 L CA 2.257 57.322 54.840 0.375 0.000 0.748 143 L CB -0.628 41.619 42.059 0.314 0.000 0.891 143 L HN 0.880 nan 8.230 nan 0.000 0.431 144 E N -1.236 119.161 120.200 0.328 0.000 2.110 144 E HA -0.247 4.090 4.350 -0.022 0.000 0.193 144 E C 1.515 178.301 176.600 0.310 0.000 0.988 144 E CA 1.609 58.228 56.400 0.366 0.000 0.804 144 E CB -0.705 29.187 29.700 0.320 0.000 0.745 144 E HN 0.498 nan 8.360 nan 0.000 0.458 145 D N 0.495 121.007 120.400 0.188 0.000 2.097 145 D HA -0.097 4.530 4.640 -0.022 0.000 0.197 145 D C 1.707 178.081 176.300 0.123 0.000 0.984 145 D CA 0.793 54.843 54.000 0.083 0.000 0.826 145 D CB -0.642 40.160 40.800 0.003 0.000 0.973 145 D HN 0.161 nan 8.370 nan 0.000 0.460 146 F N 1.059 121.008 119.950 -0.002 0.000 2.171 146 F HA -0.133 4.386 4.527 -0.014 0.000 0.300 146 F C 2.039 177.989 175.800 0.250 0.000 1.090 146 F CA 0.626 58.660 58.000 0.056 0.000 1.293 146 F CB -0.268 38.772 39.000 0.066 0.000 1.013 146 F HN -0.092 nan 8.300 nan 0.000 0.486 147 L N -0.185 121.320 121.223 0.470 0.000 2.046 147 L HA -0.137 4.190 4.340 -0.022 0.000 0.208 147 L C 2.205 179.205 176.870 0.217 0.000 1.077 147 L CA 1.602 56.733 54.840 0.486 0.000 0.747 147 L CB -1.293 41.150 42.059 0.640 0.000 0.896 147 L HN 0.266 nan 8.230 nan 0.000 0.432 148 L N -0.275 120.955 121.223 0.012 0.000 2.093 148 L HA -0.044 4.283 4.340 -0.022 0.000 0.208 148 L C 2.467 179.146 176.870 -0.317 0.000 1.085 148 L CA 1.964 56.541 54.840 -0.439 0.000 0.755 148 L CB -1.012 40.604 42.059 -0.739 0.000 0.904 148 L HN 0.261 nan 8.230 nan 0.000 0.435 149 A N -0.440 122.253 122.820 -0.213 0.000 1.902 149 A HA -0.087 4.220 4.320 -0.022 0.000 0.217 149 A C 2.351 179.769 177.584 -0.277 0.000 1.181 149 A CA 1.586 53.492 52.037 -0.218 0.000 0.623 149 A CB -1.614 17.282 19.000 -0.175 0.000 0.818 149 A HN 0.518 nan 8.150 nan 0.000 0.443 150 G N -0.613 108.008 108.800 -0.299 0.000 2.422 150 G HA2 0.006 3.953 3.960 -0.022 0.000 0.218 150 G HA3 0.006 3.953 3.960 -0.022 0.000 0.218 150 G C 1.719 176.267 174.900 -0.587 0.000 1.146 150 G CA 1.442 46.362 45.100 -0.300 0.000 0.769 150 G HN 0.811 nan 8.290 nan 0.000 0.547 151 A N 0.619 122.933 122.820 -0.844 0.000 1.930 151 A HA 0.093 4.400 4.320 -0.022 0.000 0.217 151 A C 2.392 179.589 177.584 -0.646 0.000 1.175 151 A CA 1.158 52.406 52.037 -1.314 0.000 0.627 151 A CB -0.289 18.251 19.000 -0.766 0.000 0.815 151 A HN 0.384 nan 8.150 nan 0.000 0.443 152 I N -0.608 119.713 120.570 -0.415 0.000 2.202 152 I HA -0.197 3.960 4.170 -0.022 0.000 0.242 152 I C 2.369 178.355 176.117 -0.218 0.000 1.091 152 I CA 1.072 62.214 61.300 -0.263 0.000 1.368 152 I CB -0.419 37.458 38.000 -0.204 0.000 1.058 152 I HN 0.143 nan 8.210 nan 0.000 0.410 153 V N 1.180 120.962 119.914 -0.220 0.000 2.287 153 V HA -0.330 3.777 4.120 -0.022 0.000 0.248 153 V C 2.561 178.574 176.094 -0.134 0.000 1.053 153 V CA 2.172 64.383 62.300 -0.149 0.000 1.027 153 V CB -0.696 31.049 31.823 -0.130 0.000 0.646 153 V HN 0.370 nan 8.190 nan 0.000 0.447 154 K N 0.723 121.007 120.400 -0.192 0.000 2.044 154 K HA -0.188 4.119 4.320 -0.022 0.000 0.210 154 K C 2.126 178.675 176.600 -0.085 0.000 1.049 154 K CA 1.729 57.948 56.287 -0.113 0.000 0.927 154 K CB -0.348 32.075 32.500 -0.128 0.000 0.713 154 K HN 0.380 nan 8.250 nan 0.000 0.443 155 R N -0.147 120.273 120.500 -0.132 0.000 2.307 155 R HA 0.099 4.426 4.340 -0.022 0.000 0.199 155 R C 1.804 178.067 176.300 -0.061 0.000 1.000 155 R CA 0.525 56.577 56.100 -0.081 0.000 1.023 155 R CB -0.040 30.203 30.300 -0.096 0.000 0.908 155 R HN 0.213 nan 8.270 nan 0.000 0.473 156 L N 0.540 121.723 121.223 -0.067 0.000 2.446 156 L HA 0.041 4.368 4.340 -0.022 0.000 0.219 156 L C 0.277 177.128 176.870 -0.033 0.000 1.116 156 L CA 0.276 55.086 54.840 -0.050 0.000 0.844 156 L CB -0.035 41.991 42.059 -0.055 0.000 0.970 156 L HN 0.087 nan 8.230 nan 0.000 0.457 157 K N 1.597 121.981 120.400 -0.027 0.000 3.451 157 K HA -0.170 4.137 4.320 -0.022 0.000 0.273 157 K C -0.545 176.050 176.600 -0.008 0.000 0.944 157 K CA 0.418 56.699 56.287 -0.011 0.000 0.734 157 K CB -1.113 31.383 32.500 -0.008 0.000 1.437 157 K HN 0.240 nan 8.250 nan 0.000 0.454 158 R N 0.597 121.093 120.500 -0.007 0.000 2.668 158 R HA 0.206 4.533 4.340 -0.022 0.000 0.279 158 R C 1.189 177.495 176.300 0.010 0.000 0.976 158 R CA -0.507 55.591 56.100 -0.003 0.000 0.978 158 R CB 0.741 31.036 30.300 -0.009 0.000 1.133 158 R HN 0.554 nan 8.270 nan 0.000 0.484 159 N N -0.706 117.999 118.700 0.009 0.000 2.294 159 N HA -0.064 4.663 4.740 -0.022 0.000 0.186 159 N C -0.561 174.956 175.510 0.011 0.000 1.107 159 N CA -0.268 52.791 53.050 0.015 0.000 0.884 159 N CB 0.406 38.898 38.487 0.009 0.000 1.030 159 N HN 0.458 nan 8.380 nan 0.000 0.482 160 D N 2.189 122.593 120.400 0.006 0.000 2.558 160 D HA 0.119 4.746 4.640 -0.022 0.000 0.221 160 D C -0.397 175.909 176.300 0.011 0.000 1.143 160 D CA -0.098 53.904 54.000 0.003 0.000 1.010 160 D CB 0.289 41.088 40.800 -0.002 0.000 1.068 160 D HN 0.295 nan 8.370 nan 0.000 0.511 161 L N 1.004 122.240 121.223 0.021 0.000 2.322 161 L HA 0.519 4.846 4.340 -0.022 0.000 0.281 161 L C 1.205 178.102 176.870 0.044 0.000 1.014 161 L CA -1.168 53.696 54.840 0.041 0.000 0.815 161 L CB 2.043 44.150 42.059 0.080 0.000 1.247 161 L HN 0.221 nan 8.230 nan 0.000 0.421 162 G N 0.900 109.728 108.800 0.048 0.000 2.634 162 G HA2 0.083 4.030 3.960 -0.022 0.000 0.255 162 G HA3 0.083 4.030 3.960 -0.022 0.000 0.255 162 G C 0.254 175.209 174.900 0.091 0.000 1.205 162 G CA -0.287 44.844 45.100 0.052 0.000 0.884 162 G HN 0.743 nan 8.290 nan 0.000 0.549 163 D N 0.265 120.720 120.400 0.091 0.000 2.133 163 D HA -0.128 4.499 4.640 -0.022 0.000 0.192 163 D C 2.550 178.964 176.300 0.190 0.000 1.001 163 D CA 1.935 56.015 54.000 0.135 0.000 0.844 163 D CB -0.379 40.484 40.800 0.106 0.000 0.944 163 D HN 0.455 nan 8.370 nan 0.000 0.447 164 G N 0.270 109.169 108.800 0.165 0.000 2.418 164 G HA2 -0.154 3.793 3.960 -0.022 0.000 0.217 164 G HA3 -0.154 3.793 3.960 -0.022 0.000 0.217 164 G C 1.668 176.667 174.900 0.166 0.000 1.158 164 G CA 1.067 46.296 45.100 0.213 0.000 0.771 164 G HN 0.408 nan 8.290 nan 0.000 0.545 165 A N 0.282 123.163 122.820 0.102 0.000 1.930 165 A HA -0.047 4.260 4.320 -0.022 0.000 0.217 165 A C 2.087 179.705 177.584 0.058 0.000 1.175 165 A CA 2.027 54.087 52.037 0.038 0.000 0.627 165 A CB -0.709 18.311 19.000 0.033 0.000 0.815 165 A HN 0.523 nan 8.150 nan 0.000 0.443 166 H N 0.061 119.156 119.070 0.042 0.000 2.321 166 H HA 0.053 4.600 4.556 -0.016 0.000 0.300 166 H C 2.160 177.541 175.328 0.088 0.000 1.087 166 H CA 1.965 58.046 56.048 0.054 0.000 1.319 166 H CB -0.276 29.522 29.762 0.060 0.000 1.379 166 H HN 0.368 nan 8.280 nan 0.000 0.501 167 A N 0.742 123.625 122.820 0.106 0.000 1.902 167 A HA -0.041 4.266 4.320 -0.022 0.000 0.217 167 A C 2.597 180.259 177.584 0.131 0.000 1.181 167 A CA 1.685 53.820 52.037 0.164 0.000 0.623 167 A CB -1.291 17.944 19.000 0.390 0.000 0.818 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 A N -0.372 122.374 122.820 -0.124 0.000 1.898 168 A HA -0.168 4.139 4.320 -0.022 0.000 0.216 168 A C 2.036 179.501 177.584 -0.200 0.000 1.181 168 A CA 1.795 53.440 52.037 -0.654 0.000 0.620 168 A CB -0.513 17.996 19.000 -0.818 0.000 0.819 168 A HN 0.677 nan 8.150 nan 0.000 0.442 169 E N -0.643 119.482 120.200 -0.125 0.000 2.047 169 E HA -0.213 4.124 4.350 -0.022 0.000 0.191 169 E C 2.259 178.870 176.600 0.018 0.000 0.987 169 E CA 0.859 57.237 56.400 -0.036 0.000 0.799 169 E CB -0.071 29.598 29.700 -0.052 0.000 0.752 169 E HN 0.329 nan 8.360 nan 0.000 0.449 170 R N -0.025 120.426 120.500 -0.082 0.000 2.083 170 R HA -0.185 4.142 4.340 -0.022 0.000 0.237 170 R C 2.339 178.672 176.300 0.055 0.000 1.137 170 R CA 1.481 57.548 56.100 -0.054 0.000 0.951 170 R CB -1.233 28.985 30.300 -0.137 0.000 0.851 170 R HN 0.404 nan 8.270 nan 0.000 0.434 171 Y N 0.924 121.244 120.300 0.034 0.000 2.128 171 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 171 Y C 2.162 178.112 175.900 0.085 0.000 1.154 171 Y CA 1.437 59.598 58.100 0.102 0.000 1.149 171 Y CB -0.906 37.707 38.460 0.255 0.000 0.976 171 Y HN 0.038 nan 8.280 nan 0.000 0.505 172 F N 1.576 121.328 119.950 -0.331 0.000 2.161 172 F HA -0.200 4.313 4.527 -0.024 0.000 0.300 172 F C 2.011 177.660 175.800 -0.252 0.000 1.089 172 F CA 2.273 60.057 58.000 -0.359 0.000 1.282 172 F CB -0.464 38.427 39.000 -0.183 0.000 1.010 172 F HN 0.223 nan 8.300 nan 0.000 0.485 173 E N -0.449 119.599 120.200 -0.254 0.000 2.338 173 E HA -0.155 4.182 4.350 -0.022 0.000 0.197 173 E C 2.162 178.588 176.600 -0.291 0.000 1.007 173 E CA 1.090 57.322 56.400 -0.279 0.000 0.849 173 E CB -0.299 29.356 29.700 -0.076 0.000 0.774 173 E HN 0.517 nan 8.360 nan 0.000 0.506 174 S N 0.049 115.583 115.700 -0.277 0.000 2.528 174 S HA 0.036 4.493 4.470 -0.022 0.000 0.219 174 S C 0.854 175.304 174.600 -0.251 0.000 0.985 174 S CA -0.330 57.750 58.200 -0.199 0.000 0.914 174 S CB 0.166 63.310 63.200 -0.094 0.000 0.776 174 S HN -0.091 nan 8.310 nan 0.000 0.526 175 V N 2.672 122.341 119.914 -0.408 0.000 2.432 175 V HA 0.261 4.368 4.120 -0.022 0.000 0.271 175 V C 0.941 176.863 176.094 -0.288 0.000 1.046 175 V CA -0.196 61.896 62.300 -0.346 0.000 0.945 175 V CB 1.081 32.646 31.823 -0.430 0.000 0.992 175 V HN 0.441 nan 8.190 nan 0.000 0.471 176 E N 2.913 123.012 120.200 -0.168 0.000 2.140 176 E HA 0.034 4.371 4.350 -0.022 0.000 0.191 176 E C 0.694 177.227 176.600 -0.111 0.000 0.973 176 E CA 0.368 56.691 56.400 -0.130 0.000 0.829 176 E CB 0.302 29.954 29.700 -0.079 0.000 0.781 176 E HN 0.633 nan 8.360 nan 0.000 0.466 177 N N 0.064 118.709 118.700 -0.091 0.000 2.558 177 N HA 0.069 4.796 4.740 -0.022 0.000 0.285 177 N C 0.072 175.537 175.510 -0.074 0.000 1.112 177 N CA 0.075 53.080 53.050 -0.075 0.000 0.857 177 N CB 1.523 39.979 38.487 -0.051 0.000 1.376 177 N HN -0.223 nan 8.380 nan 0.000 0.526 178 T N 2.514 117.008 114.554 -0.100 0.000 2.607 178 T HA -0.196 4.141 4.350 -0.022 0.000 0.267 178 T C 1.738 176.359 174.700 -0.131 0.000 1.049 178 T CA 1.509 63.535 62.100 -0.124 0.000 1.162 178 T CB -0.018 68.698 68.868 -0.254 0.000 0.863 178 T HN 0.575 nan 8.240 nan 0.000 0.424 179 R N 0.956 121.361 120.500 -0.157 0.000 2.096 179 R HA -0.162 4.165 4.340 -0.022 0.000 0.240 179 R C 2.329 178.600 176.300 -0.048 0.000 1.139 179 R CA 2.016 58.047 56.100 -0.116 0.000 0.952 179 R CB -0.182 30.057 30.300 -0.102 0.000 0.854 179 R HN 0.521 nan 8.270 nan 0.000 0.436 180 E N -0.334 119.845 120.200 -0.034 0.000 2.106 180 E HA -0.227 4.110 4.350 -0.022 0.000 0.192 180 E C 1.896 178.510 176.600 0.023 0.000 0.984 180 E CA 1.308 57.701 56.400 -0.012 0.000 0.806 180 E CB -0.023 29.669 29.700 -0.012 0.000 0.750 180 E HN 0.358 nan 8.360 nan 0.000 0.458 181 E N 1.250 121.486 120.200 0.060 0.000 2.058 181 E HA -0.187 4.150 4.350 -0.022 0.000 0.194 181 E C 1.829 178.548 176.600 0.198 0.000 0.997 181 E CA 1.241 57.748 56.400 0.177 0.000 0.801 181 E CB -0.178 29.614 29.700 0.154 0.000 0.746 181 E HN 0.239 nan 8.360 nan 0.000 0.450 182 I N 0.182 120.829 120.570 0.128 0.000 2.252 182 I HA -0.244 3.913 4.170 -0.022 0.000 0.245 182 I C 2.336 178.499 176.117 0.078 0.000 1.102 182 I CA 1.175 62.556 61.300 0.134 0.000 1.385 182 I CB -0.224 37.836 38.000 0.099 0.000 1.064 182 I HN 0.078 nan 8.210 nan 0.000 0.414 183 K N 0.846 121.262 120.400 0.026 0.000 2.097 183 K HA -0.151 4.156 4.320 -0.022 0.000 0.205 183 K C 2.026 178.594 176.600 -0.054 0.000 1.050 183 K CA 1.254 57.537 56.287 -0.005 0.000 0.938 183 K CB -0.026 32.464 32.500 -0.017 0.000 0.718 183 K HN 0.279 nan 8.250 nan 0.000 0.442 184 K N -0.574 119.750 120.400 -0.126 0.000 2.305 184 K HA -0.008 4.299 4.320 -0.022 0.000 0.199 184 K C 1.168 177.434 176.600 -0.557 0.000 1.047 184 K CA 0.732 56.804 56.287 -0.359 0.000 0.976 184 K CB 0.283 32.476 32.500 -0.511 0.000 0.765 184 K HN 0.263 nan 8.250 nan 0.000 0.474 185 H N -1.556 117.558 119.070 0.073 0.000 3.233 185 H HA 0.125 4.668 4.556 -0.023 0.000 0.263 185 H C -0.137 175.247 175.328 0.094 0.000 1.168 185 H CA -0.070 56.026 56.048 0.079 0.000 1.159 185 H CB 0.982 30.801 29.762 0.095 0.000 1.593 185 H HN -0.083 nan 8.280 nan 0.000 0.580 186 S N 1.801 117.608 115.700 0.178 0.000 2.430 186 S HA 0.143 4.600 4.470 -0.022 0.000 0.289 186 S C 1.520 176.202 174.600 0.136 0.000 1.143 186 S CA -0.077 58.229 58.200 0.177 0.000 1.067 186 S CB 0.846 64.157 63.200 0.185 0.000 0.964 186 S HN 0.419 nan 8.310 nan 0.000 0.485 187 S N 4.070 119.855 115.700 0.141 0.000 2.382 187 S HA -0.194 4.263 4.470 -0.022 0.000 0.228 187 S C 1.686 176.372 174.600 0.144 0.000 1.027 187 S CA 1.466 59.737 58.200 0.118 0.000 0.991 187 S CB -0.798 62.467 63.200 0.109 0.000 0.823 187 S HN 0.933 nan 8.310 nan 0.000 0.469 188 H N 2.135 121.249 119.070 0.073 0.000 2.389 188 H HA 0.302 4.844 4.556 -0.023 0.000 0.299 188 H C 2.180 177.551 175.328 0.072 0.000 1.081 188 H CA 1.255 57.343 56.048 0.066 0.000 1.345 188 H CB -0.789 29.010 29.762 0.063 0.000 1.393 188 H HN 0.465 nan 8.280 nan 0.000 0.520 189 A N 0.672 123.509 122.820 0.027 0.000 1.908 189 A HA -0.190 4.117 4.320 -0.022 0.000 0.218 189 A C 2.273 179.837 177.584 -0.034 0.000 1.181 189 A CA 1.894 53.917 52.037 -0.024 0.000 0.627 189 A CB -0.377 18.652 19.000 0.049 0.000 0.818 189 A HN 0.340 nan 8.150 nan 0.000 0.445 190 K N -0.411 119.990 120.400 0.002 0.000 2.032 190 K HA -0.132 4.175 4.320 -0.022 0.000 0.209 190 K C 2.260 178.859 176.600 -0.002 0.000 1.048 190 K CA 1.729 58.019 56.287 0.006 0.000 0.927 190 K CB -0.328 32.185 32.500 0.022 0.000 0.712 190 K HN 0.496 nan 8.250 nan 0.000 0.441 191 R N 0.477 120.971 120.500 -0.010 0.000 2.091 191 R HA -0.123 4.204 4.340 -0.022 0.000 0.238 191 R C 2.127 178.424 176.300 -0.005 0.000 1.136 191 R CA 1.539 57.640 56.100 0.001 0.000 0.959 191 R CB -0.373 29.947 30.300 0.034 0.000 0.856 191 R HN 0.171 nan 8.270 nan 0.000 0.437 192 L N 0.356 121.523 121.223 -0.093 0.000 2.046 192 L HA -0.188 4.139 4.340 -0.022 0.000 0.208 192 L C 2.481 179.430 176.870 0.132 0.000 1.077 192 L CA 1.206 56.065 54.840 0.031 0.000 0.747 192 L CB -0.337 41.661 42.059 -0.102 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 I N -0.291 120.309 120.570 0.050 0.000 2.252 193 I HA -0.277 3.880 4.170 -0.022 0.000 0.245 193 I C 2.782 178.909 176.117 0.017 0.000 1.102 193 I CA 1.511 62.835 61.300 0.039 0.000 1.385 193 I CB -0.293 37.717 38.000 0.017 0.000 1.064 193 I HN 0.338 nan 8.210 nan 0.000 0.414 194 S N 1.046 116.757 115.700 0.018 0.000 2.442 194 S HA -0.090 4.367 4.470 -0.022 0.000 0.236 194 S C 1.757 176.354 174.600 -0.005 0.000 1.007 194 S CA 0.909 59.113 58.200 0.006 0.000 0.965 194 S CB -0.569 62.640 63.200 0.014 0.000 0.773 194 S HN 0.468 nan 8.310 nan 0.000 0.504 195 L N 0.731 121.965 121.223 0.017 0.000 2.592 195 L HA 0.376 4.703 4.340 -0.022 0.000 0.227 195 L C 1.682 178.404 176.870 -0.247 0.000 1.127 195 L CA 0.324 55.145 54.840 -0.031 0.000 0.884 195 L CB -0.206 41.935 42.059 0.138 0.000 1.065 195 L HN 0.591 nan 8.230 nan 0.000 0.457 196 G N -0.590 108.092 108.800 -0.197 0.000 2.131 196 G HA2 -0.290 3.657 3.960 -0.022 0.000 0.223 196 G HA3 -0.290 3.657 3.960 -0.022 0.000 0.223 196 G C 0.156 174.848 174.900 -0.347 0.000 0.990 196 G CA -0.386 44.544 45.100 -0.283 0.000 0.671 196 G HN 0.242 nan 8.290 nan 0.000 0.521 197 F N 0.844 120.788 119.950 -0.011 0.000 2.730 197 F HA 0.367 4.880 4.527 -0.022 0.000 0.295 197 F C 1.704 177.505 175.800 0.001 0.000 1.143 197 F CA 0.159 58.157 58.000 -0.003 0.000 1.367 197 F CB 0.499 39.496 39.000 -0.005 0.000 0.970 197 F HN 0.366 nan 8.300 nan 0.000 0.514 198 E N 0.893 121.162 120.200 0.115 0.000 2.160 198 E HA -0.246 4.091 4.350 -0.022 0.000 0.195 198 E C 1.574 178.232 176.600 0.097 0.000 0.991 198 E CA 1.879 58.329 56.400 0.083 0.000 0.810 198 E CB -0.137 29.585 29.700 0.038 0.000 0.742 198 E HN 0.539 nan 8.360 nan 0.000 0.466 199 N N 0.061 118.823 118.700 0.103 0.000 2.205 199 N HA -0.160 4.567 4.740 -0.022 0.000 0.186 199 N C 1.166 176.770 175.510 0.156 0.000 1.015 199 N CA 1.042 54.157 53.050 0.108 0.000 0.862 199 N CB -0.037 38.499 38.487 0.083 0.000 0.986 199 N HN 0.201 nan 8.380 nan 0.000 0.429 200 D N 0.938 121.447 120.400 0.182 0.000 2.144 200 D HA -0.066 4.561 4.640 -0.022 0.000 0.200 200 D C 1.899 178.313 176.300 0.190 0.000 0.978 200 D CA 0.656 54.773 54.000 0.195 0.000 0.833 200 D CB -0.122 40.767 40.800 0.148 0.000 0.961 200 D HN 0.329 nan 8.370 nan 0.000 0.470 201 I N 1.079 121.730 120.570 0.135 0.000 2.286 201 I HA -0.216 3.941 4.170 -0.022 0.000 0.248 201 I C 2.096 178.262 176.117 0.081 0.000 1.115 201 I CA 1.077 62.435 61.300 0.096 0.000 1.392 201 I CB -0.267 37.770 38.000 0.062 0.000 1.065 201 I HN 0.038 nan 8.210 nan 0.000 0.418 202 E N 0.511 120.769 120.200 0.096 0.000 2.072 202 E HA -0.216 4.121 4.350 -0.022 0.000 0.190 202 E C 2.102 178.761 176.600 0.099 0.000 0.982 202 E CA 1.176 57.618 56.400 0.071 0.000 0.803 202 E CB -0.217 29.528 29.700 0.075 0.000 0.755 202 E HN 0.390 nan 8.360 nan 0.000 0.453 203 F N 1.441 121.405 119.950 0.023 0.000 2.113 203 F HA -0.166 4.351 4.527 -0.017 0.000 0.297 203 F C 2.142 177.968 175.800 0.043 0.000 1.103 203 F CA 1.036 59.055 58.000 0.031 0.000 1.248 203 F CB -0.274 38.762 39.000 0.060 0.000 0.999 203 F HN -0.018 nan 8.300 nan 0.000 0.475 204 C N 0.245 119.639 119.300 0.156 0.000 2.449 204 C HA -0.069 4.378 4.460 -0.022 0.000 0.283 204 C C 2.162 177.179 174.990 0.045 0.000 1.453 204 C CA 1.490 60.568 59.018 0.099 0.000 1.779 204 C CB -2.028 25.823 27.740 0.186 0.000 1.779 204 C HN 0.668 nan 8.230 nan 0.000 0.546 205 T N -3.522 110.986 114.554 -0.077 0.000 3.176 205 T HA 0.080 4.417 4.350 -0.022 0.000 0.263 205 T C 0.274 174.826 174.700 -0.246 0.000 1.021 205 T CA 0.099 62.031 62.100 -0.279 0.000 0.905 205 T CB -0.242 68.450 68.868 -0.293 0.000 1.057 205 T HN 0.300 nan 8.240 nan 0.000 0.558 206 T N 3.265 117.703 114.554 -0.193 0.000 2.728 206 T HA 0.273 4.610 4.350 -0.022 0.000 0.296 206 T C -0.074 174.537 174.700 -0.148 0.000 0.940 206 T CA -0.374 61.605 62.100 -0.201 0.000 1.013 206 T CB 0.960 69.645 68.868 -0.305 0.000 0.912 206 T HN 0.394 nan 8.240 nan 0.000 0.484 207 E N 2.665 122.818 120.200 -0.077 0.000 2.289 207 E HA 0.110 4.447 4.350 -0.022 0.000 0.278 207 E C -0.172 176.398 176.600 -0.051 0.000 1.032 207 E CA -0.531 55.870 56.400 0.003 0.000 0.854 207 E CB 0.468 30.206 29.700 0.063 0.000 1.046 207 E HN 0.568 nan 8.360 nan 0.000 0.409 208 D N 2.201 122.580 120.400 -0.035 0.000 2.772 208 D HA -0.238 4.389 4.640 -0.022 0.000 0.233 208 D C 0.589 176.809 176.300 -0.133 0.000 1.143 208 D CA 0.479 54.449 54.000 -0.050 0.000 0.700 208 D CB -0.860 39.929 40.800 -0.020 0.000 1.076 208 D HN 0.529 nan 8.370 nan 0.000 0.430 209 L N -1.244 119.809 121.223 -0.284 0.000 2.217 209 L HA -0.031 4.296 4.340 -0.022 0.000 0.211 209 L C 0.527 177.036 176.870 -0.602 0.000 1.107 209 L CA 1.160 55.685 54.840 -0.524 0.000 0.783 209 L CB 0.138 41.686 42.059 -0.852 0.000 0.919 209 L HN -0.060 nan 8.230 nan 0.000 0.442 210 F N -0.991 118.938 119.950 -0.035 0.000 2.598 210 F HA 0.281 4.796 4.527 -0.021 0.000 0.327 210 F C 0.693 176.482 175.800 -0.018 0.000 1.057 210 F CA -1.100 56.889 58.000 -0.017 0.000 0.957 210 F CB 1.222 40.212 39.000 -0.017 0.000 1.278 210 F HN -0.214 nan 8.300 nan 0.000 0.484 211 K N -1.339 119.187 120.400 0.210 0.000 2.676 211 K HA 0.291 4.598 4.320 -0.022 0.000 0.205 211 K C -0.362 176.276 176.600 0.063 0.000 1.084 211 K CA -0.311 56.037 56.287 0.101 0.000 1.057 211 K CB 0.287 32.831 32.500 0.075 0.000 0.791 211 K HN 0.607 nan 8.250 nan 0.000 0.484 212 T N -1.910 112.676 114.554 0.053 0.000 2.912 212 T HA 0.530 4.867 4.350 -0.022 0.000 0.280 212 T C -0.020 174.652 174.700 -0.047 0.000 0.989 212 T CA -0.726 61.364 62.100 -0.016 0.000 0.995 212 T CB 1.807 70.636 68.868 -0.066 0.000 1.077 212 T HN -0.063 nan 8.240 nan 0.000 0.531 213 V N 2.311 122.171 119.914 -0.090 0.000 2.516 213 V HA 0.344 4.451 4.120 -0.022 0.000 0.271 213 V C -2.711 173.298 176.094 -0.142 0.000 0.992 213 V CA -1.617 60.601 62.300 -0.137 0.000 0.857 213 V CB 1.058 32.747 31.823 -0.224 0.000 1.047 213 V HN 0.781 nan 8.190 nan 0.000 0.455 214 P HA 0.451 nan 4.420 nan 0.000 0.271 214 P C -0.539 176.803 177.300 0.070 0.000 1.216 214 P CA 0.245 63.327 63.100 -0.029 0.000 0.776 214 P CB 0.964 32.593 31.700 -0.119 0.000 0.881 215 A N 3.006 125.912 122.820 0.144 0.000 2.393 215 A HA 0.546 4.853 4.320 -0.022 0.000 0.306 215 A C -1.227 176.394 177.584 0.062 0.000 1.050 215 A CA -0.714 51.386 52.037 0.104 0.000 0.724 215 A CB 0.861 19.837 19.000 -0.041 0.000 1.248 215 A HN 0.520 nan 8.150 nan 0.000 0.424 216 L N 3.131 124.264 121.223 -0.148 0.000 2.342 216 L HA 0.511 4.838 4.340 -0.022 0.000 0.285 216 L C -0.890 175.832 176.870 -0.247 0.000 1.095 216 L CA 0.369 54.902 54.840 -0.511 0.000 0.843 216 L CB 0.536 42.164 42.059 -0.718 0.000 1.201 216 L HN 0.369 nan 8.230 nan 0.000 0.445 217 V N 6.022 125.821 119.914 -0.192 0.000 2.350 217 V HA 0.315 4.422 4.120 -0.022 0.000 0.285 217 V C 0.613 176.641 176.094 -0.111 0.000 1.014 217 V CA -0.721 61.510 62.300 -0.114 0.000 0.831 217 V CB 0.852 32.634 31.823 -0.068 0.000 1.000 217 V HN 0.913 nan 8.190 nan 0.000 0.433 218 N N 3.900 122.540 118.700 -0.100 0.000 2.738 218 N HA -0.217 4.510 4.740 -0.022 0.000 0.249 218 N C 1.045 176.495 175.510 -0.099 0.000 1.047 218 N CA 0.591 53.591 53.050 -0.083 0.000 0.707 218 N CB -0.618 37.834 38.487 -0.058 0.000 0.937 218 N HN 1.423 nan 8.380 nan 0.000 0.545 219 G N -1.769 106.945 108.800 -0.142 0.000 2.162 219 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.260 219 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.260 219 G C -0.105 174.692 174.900 -0.172 0.000 0.976 219 G CA 0.385 45.393 45.100 -0.153 0.000 0.655 219 G HN 0.523 nan 8.290 nan 0.000 0.533 220 V N 0.369 120.169 119.914 -0.191 0.000 2.623 220 V HA 0.625 4.732 4.120 -0.022 0.000 0.304 220 V C -0.279 175.717 176.094 -0.162 0.000 1.054 220 V CA -1.145 61.073 62.300 -0.136 0.000 0.882 220 V CB 1.657 33.447 31.823 -0.055 0.000 1.002 220 V HN 0.186 nan 8.190 nan 0.000 0.424 221 F N 5.951 125.876 119.950 -0.041 0.000 2.472 221 F HA 0.610 5.124 4.527 -0.021 0.000 0.364 221 F C 0.499 176.265 175.800 -0.056 0.000 1.090 221 F CA -0.082 57.886 58.000 -0.053 0.000 1.188 221 F CB 0.642 39.606 39.000 -0.060 0.000 1.105 221 F HN 0.440 nan 8.300 nan 0.000 0.536 222 I N 0.957 121.602 120.570 0.124 0.000 3.264 222 I HA 0.582 4.739 4.170 -0.022 0.000 0.315 222 I C -1.411 174.717 176.117 0.018 0.000 1.154 222 I CA -1.304 60.023 61.300 0.046 0.000 0.962 222 I CB 2.131 40.137 38.000 0.009 0.000 1.265 222 I HN 0.185 nan 8.210 nan 0.000 0.463 223 L N 2.407 123.622 121.223 -0.013 0.000 2.350 223 L HA 0.475 4.802 4.340 -0.022 0.000 0.275 223 L C -0.138 176.706 176.870 -0.042 0.000 1.099 223 L CA -0.574 54.244 54.840 -0.037 0.000 0.808 223 L CB 1.167 43.200 42.059 -0.043 0.000 1.149 223 L HN 0.677 nan 8.230 nan 0.000 0.442 224 K N 1.869 122.228 120.400 -0.069 0.000 2.267 224 K HA 0.470 4.777 4.320 -0.022 0.000 0.246 224 K C -0.588 175.979 176.600 -0.054 0.000 0.954 224 K CA -0.875 55.370 56.287 -0.070 0.000 0.824 224 K CB 2.481 34.906 32.500 -0.125 0.000 1.167 224 K HN 0.509 nan 8.250 nan 0.000 0.431 225 E N 0.000 120.188 120.200 -0.020 0.000 2.725 225 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 225 E CA 0.000 56.402 56.400 0.003 0.000 0.976 225 E CB 0.000 29.709 29.700 0.016 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440