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 1zgo_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.537 175.510 0.046 0.000 1.280 6 N CA 0.000 53.082 53.050 0.054 0.000 0.885 6 N CB 0.000 38.523 38.487 0.060 0.000 1.341 7 V N -0.676 119.271 119.914 0.055 0.000 3.125 7 V HA 0.519 5.149 4.120 0.850 0.000 0.249 7 V C 1.130 177.207 176.094 -0.029 0.000 1.113 7 V CA 0.267 62.577 62.300 0.016 0.000 1.106 7 V CB -0.243 31.608 31.823 0.047 0.000 0.768 7 V HN 0.305 nan 8.190 nan 0.000 0.468 8 I N 3.039 123.632 120.570 0.038 0.000 2.287 8 I HA 0.346 5.026 4.170 0.850 0.000 0.290 8 I C 0.119 176.328 176.117 0.153 0.000 1.069 8 I CA -0.403 60.908 61.300 0.019 0.000 1.237 8 I CB 0.587 38.598 38.000 0.019 0.000 1.418 8 I HN 0.093 nan 8.210 nan 0.000 0.481 9 K N 5.041 125.488 120.400 0.078 0.000 2.120 9 K HA 0.196 5.027 4.320 0.850 0.000 0.245 9 K C 0.878 177.640 176.600 0.269 0.000 1.024 9 K CA -0.341 56.037 56.287 0.152 0.000 0.906 9 K CB 0.816 33.372 32.500 0.093 0.000 1.051 9 K HN 0.461 nan 8.250 nan 0.000 0.491 10 E N -0.036 120.335 120.200 0.285 0.000 2.204 10 E HA -0.119 4.742 4.350 0.850 0.000 0.195 10 E C -0.168 176.649 176.600 0.361 0.000 0.990 10 E CA 0.910 57.522 56.400 0.353 0.000 0.821 10 E CB 0.044 29.878 29.700 0.223 0.000 0.750 10 E HN 0.320 nan 8.360 nan 0.000 0.477 11 F N 0.641 120.682 119.950 0.151 0.000 2.507 11 F HA 0.410 5.447 4.527 0.850 0.000 0.325 11 F C -1.033 174.840 175.800 0.123 0.000 1.116 11 F CA -0.922 57.171 58.000 0.154 0.000 0.930 11 F CB 1.119 40.187 39.000 0.113 0.000 1.146 11 F HN -0.312 nan 8.300 nan 0.000 0.447 12 M N 6.213 125.477 119.600 -0.560 0.000 2.386 12 M HA 0.448 5.438 4.480 0.850 0.000 0.293 12 M C -0.770 175.304 176.300 -0.375 0.000 1.120 12 M CA -0.479 54.591 55.300 -0.382 0.000 0.909 12 M CB 2.765 35.258 32.600 -0.179 0.000 1.661 12 M HN 0.654 nan 8.290 nan 0.000 0.452 13 R N 1.638 121.980 120.500 -0.263 0.000 2.643 13 R HA 0.874 5.724 4.340 0.850 0.000 0.272 13 R C -0.985 175.386 176.300 0.118 0.000 0.995 13 R CA -0.454 55.582 56.100 -0.107 0.000 1.032 13 R CB 1.715 31.960 30.300 -0.093 0.000 1.126 13 R HN 0.626 nan 8.270 nan 0.000 0.505 14 F N -1.689 118.254 119.950 -0.011 0.000 2.643 14 F HA 0.640 5.678 4.527 0.851 0.000 0.314 14 F C -1.280 174.471 175.800 -0.082 0.000 1.096 14 F CA -1.391 56.560 58.000 -0.081 0.000 0.953 14 F CB 1.266 40.145 39.000 -0.201 0.000 1.345 14 F HN -0.009 nan 8.300 nan 0.000 0.468 15 K N 1.779 122.255 120.400 0.127 0.000 2.316 15 K HA 0.773 5.603 4.320 0.850 0.000 0.251 15 K C -1.524 175.229 176.600 0.254 0.000 0.934 15 K CA -0.948 55.405 56.287 0.111 0.000 0.802 15 K CB 2.565 35.104 32.500 0.065 0.000 1.171 15 K HN 0.751 nan 8.250 nan 0.000 0.426 16 V N 1.532 121.625 119.914 0.298 0.000 2.925 16 V HA 0.656 5.286 4.120 0.850 0.000 0.311 16 V C -1.388 174.882 176.094 0.294 0.000 1.104 16 V CA -0.860 61.686 62.300 0.410 0.000 0.954 16 V CB 2.340 34.567 31.823 0.674 0.000 1.022 16 V HN 0.801 nan 8.190 nan 0.000 0.427 17 R N 5.601 126.272 120.500 0.285 0.000 2.621 17 R HA 0.698 5.548 4.340 0.850 0.000 0.284 17 R C -1.438 175.007 176.300 0.242 0.000 0.998 17 R CA -0.640 55.597 56.100 0.229 0.000 0.895 17 R CB 1.999 32.388 30.300 0.148 0.000 1.195 17 R HN 0.868 nan 8.270 nan 0.000 0.450 18 M N 3.240 123.000 119.600 0.266 0.000 2.393 18 M HA 0.407 5.397 4.480 0.850 0.000 0.316 18 M C -1.393 174.954 176.300 0.077 0.000 1.087 18 M CA -0.446 54.973 55.300 0.199 0.000 0.937 18 M CB 2.145 34.936 32.600 0.319 0.000 1.668 18 M HN 0.656 nan 8.290 nan 0.000 0.438 19 E N 2.749 122.932 120.200 -0.029 0.000 2.145 19 E HA 0.647 5.507 4.350 0.850 0.000 0.270 19 E C -0.619 175.801 176.600 -0.300 0.000 0.906 19 E CA -0.628 55.682 56.400 -0.150 0.000 0.761 19 E CB 2.128 31.771 29.700 -0.095 0.000 1.116 19 E HN 0.878 nan 8.360 nan 0.000 0.408 20 G N 1.338 109.687 108.800 -0.752 0.000 2.694 20 G HA2 0.626 5.096 3.960 0.850 0.000 0.290 20 G HA3 0.626 5.096 3.960 0.850 0.000 0.290 20 G C -0.993 173.432 174.900 -0.793 0.000 1.386 20 G CA -0.442 44.163 45.100 -0.826 0.000 0.872 20 G HN 0.306 nan 8.290 nan 0.000 0.475 21 T N -0.269 114.207 114.554 -0.130 0.000 2.971 21 T HA 0.572 5.432 4.350 0.850 0.000 0.304 21 T C -1.082 173.811 174.700 0.320 0.000 1.038 21 T CA -0.361 61.816 62.100 0.129 0.000 1.007 21 T CB 1.888 70.788 68.868 0.053 0.000 1.055 21 T HN 0.485 nan 8.240 nan 0.000 0.451 22 V N 3.722 123.843 119.914 0.346 0.000 2.525 22 V HA 0.407 5.037 4.120 0.850 0.000 0.299 22 V C -0.097 176.083 176.094 0.143 0.000 1.034 22 V CA -1.046 61.317 62.300 0.105 0.000 0.863 22 V CB 1.518 33.016 31.823 -0.541 0.000 0.999 22 V HN 0.990 nan 8.190 nan 0.000 0.423 23 N N 4.036 122.827 118.700 0.151 0.000 2.714 23 N HA -0.216 5.034 4.740 0.850 0.000 0.252 23 N C 1.166 176.769 175.510 0.154 0.000 1.014 23 N CA 1.868 55.004 53.050 0.144 0.000 0.735 23 N CB -0.969 37.603 38.487 0.142 0.000 0.924 23 N HN 1.511 nan 8.380 nan 0.000 0.540 24 G N -1.638 107.251 108.800 0.148 0.000 2.225 24 G HA2 -0.369 4.101 3.960 0.850 0.000 0.254 24 G HA3 -0.369 4.101 3.960 0.850 0.000 0.254 24 G C -0.096 174.914 174.900 0.183 0.000 0.988 24 G CA 0.552 45.733 45.100 0.135 0.000 0.625 24 G HN 0.837 nan 8.290 nan 0.000 0.527 25 H N 1.966 121.142 119.070 0.176 0.000 2.705 25 H HA 0.586 5.652 4.556 0.850 0.000 0.291 25 H C 0.319 175.848 175.328 0.335 0.000 1.085 25 H CA -0.242 55.951 56.048 0.241 0.000 1.357 25 H CB 0.384 30.325 29.762 0.299 0.000 1.419 25 H HN 0.404 nan 8.280 nan 0.000 0.462 26 E N 5.261 125.397 120.200 -0.106 0.000 2.313 26 E HA 0.257 5.117 4.350 0.850 0.000 0.276 26 E C -0.823 175.803 176.600 0.044 0.000 1.031 26 E CA -0.330 56.040 56.400 -0.050 0.000 0.857 26 E CB 1.110 30.754 29.700 -0.093 0.000 1.040 26 E HN 0.525 nan 8.360 nan 0.000 0.408 27 F N -0.780 119.193 119.950 0.038 0.000 2.686 27 F HA 0.581 5.618 4.527 0.849 0.000 0.311 27 F C -0.938 174.922 175.800 0.099 0.000 1.128 27 F CA -1.096 56.959 58.000 0.092 0.000 0.946 27 F CB 1.430 40.562 39.000 0.220 0.000 1.336 27 F HN 0.195 nan 8.300 nan 0.000 0.457 28 E N 1.675 122.031 120.200 0.260 0.000 2.314 28 E HA 0.717 5.577 4.350 0.850 0.000 0.272 28 E C -1.547 175.226 176.600 0.289 0.000 0.884 28 E CA -0.813 55.692 56.400 0.175 0.000 0.753 28 E CB 3.413 33.168 29.700 0.092 0.000 1.213 28 E HN 0.618 nan 8.360 nan 0.000 0.432 29 I N 1.631 122.372 120.570 0.286 0.000 2.686 29 I HA 0.311 4.991 4.170 0.850 0.000 0.295 29 I C -0.724 175.519 176.117 0.210 0.000 1.114 29 I CA -0.584 60.890 61.300 0.290 0.000 1.038 29 I CB 2.288 40.541 38.000 0.423 0.000 1.238 29 I HN 0.409 nan 8.210 nan 0.000 0.420 30 E N 2.877 123.162 120.200 0.142 0.000 2.256 30 E HA 0.784 5.644 4.350 0.850 0.000 0.267 30 E C -0.535 176.099 176.600 0.056 0.000 0.892 30 E CA -0.776 55.689 56.400 0.109 0.000 0.775 30 E CB 2.874 32.624 29.700 0.083 0.000 1.207 30 E HN 0.772 nan 8.360 nan 0.000 0.420 31 G N 1.234 110.068 108.800 0.057 0.000 2.687 31 G HA2 0.579 5.049 3.960 0.850 0.000 0.291 31 G HA3 0.579 5.049 3.960 0.850 0.000 0.291 31 G C -1.453 173.437 174.900 -0.015 0.000 1.420 31 G CA -0.643 44.455 45.100 -0.005 0.000 0.796 31 G HN 0.434 nan 8.290 nan 0.000 0.485 32 E N -1.243 118.886 120.200 -0.118 0.000 2.321 32 E HA 0.587 5.447 4.350 0.850 0.000 0.278 32 E C -0.415 175.888 176.600 -0.494 0.000 0.902 32 E CA -0.920 55.327 56.400 -0.255 0.000 0.758 32 E CB 2.580 32.189 29.700 -0.151 0.000 1.213 32 E HN 0.855 nan 8.360 nan 0.000 0.426 33 G N 1.330 109.519 108.800 -1.018 0.000 2.866 33 G HA2 0.736 5.206 3.960 0.850 0.000 0.289 33 G HA3 0.736 5.206 3.960 0.850 0.000 0.289 33 G C -1.417 173.029 174.900 -0.755 0.000 1.396 33 G CA -0.624 43.781 45.100 -1.159 0.000 0.848 33 G HN 0.600 nan 8.290 nan 0.000 0.515 34 E N -1.877 118.107 120.200 -0.361 0.000 2.396 34 E HA 0.652 5.512 4.350 0.850 0.000 0.280 34 E C -0.516 176.053 176.600 -0.053 0.000 1.065 34 E CA -0.704 55.606 56.400 -0.150 0.000 0.831 34 E CB 1.502 31.174 29.700 -0.047 0.000 1.272 34 E HN 1.637 nan 8.360 nan 0.000 0.443 35 G N 0.597 109.392 108.800 -0.008 0.000 2.340 35 G HA2 0.381 4.851 3.960 0.850 0.000 0.299 35 G HA3 0.381 4.851 3.960 0.850 0.000 0.299 35 G C -1.549 173.602 174.900 0.418 0.000 1.291 35 G CA -1.030 44.190 45.100 0.200 0.000 0.841 35 G HN 0.321 nan 8.290 nan 0.000 0.500 36 R N 0.848 121.636 120.500 0.480 0.000 2.363 36 R HA 0.298 5.148 4.340 0.850 0.000 0.297 36 R C -2.126 174.389 176.300 0.359 0.000 1.208 36 R CA -1.522 54.819 56.100 0.401 0.000 1.121 36 R CB 2.364 32.868 30.300 0.341 0.000 1.124 36 R HN 0.180 nan 8.270 nan 0.000 0.561 37 P HA -0.112 nan 4.420 nan 0.000 0.220 37 P C 0.346 177.534 177.300 -0.188 0.000 1.148 37 P CA 1.238 64.234 63.100 -0.173 0.000 0.803 37 P CB 0.138 31.477 31.700 -0.600 0.000 0.782 38 Y N -0.911 119.460 120.300 0.119 0.000 2.466 38 Y HA 0.124 5.182 4.550 0.846 0.000 0.272 38 Y C 1.963 177.943 175.900 0.133 0.000 1.169 38 Y CA 0.331 58.495 58.100 0.108 0.000 1.285 38 Y CB -0.215 38.295 38.460 0.084 0.000 1.078 38 Y HN 0.010 nan 8.280 nan 0.000 0.523 39 E N -0.779 119.595 120.200 0.289 0.000 2.473 39 E HA 0.171 5.031 4.350 0.850 0.000 0.204 39 E C 1.294 178.105 176.600 0.351 0.000 0.994 39 E CA 0.579 57.152 56.400 0.289 0.000 0.945 39 E CB 0.640 30.498 29.700 0.263 0.000 0.990 39 E HN 0.432 nan 8.360 nan 0.000 0.493 40 G N 2.370 111.333 108.800 0.271 0.000 2.160 40 G HA2 -0.220 4.250 3.960 0.850 0.000 0.244 40 G HA3 -0.220 4.250 3.960 0.850 0.000 0.244 40 G C -0.166 174.755 174.900 0.035 0.000 1.022 40 G CA 0.127 45.314 45.100 0.144 0.000 0.741 40 G HN 0.352 nan 8.290 nan 0.000 0.508 41 H N -0.110 119.021 119.070 0.103 0.000 2.600 41 H HA 0.534 5.599 4.556 0.850 0.000 0.357 41 H C 0.172 175.490 175.328 -0.017 0.000 1.106 41 H CA -0.081 55.983 56.048 0.027 0.000 1.193 41 H CB 1.981 31.873 29.762 0.215 0.000 1.594 41 H HN 0.630 nan 8.280 nan 0.000 0.526 42 N N -0.046 118.580 118.700 -0.125 0.000 2.598 42 N HA 0.322 5.572 4.740 0.850 0.000 0.263 42 N C -1.330 174.166 175.510 -0.025 0.000 1.254 42 N CA -0.833 52.140 53.050 -0.129 0.000 0.863 42 N CB 2.284 40.456 38.487 -0.525 0.000 1.586 42 N HN 0.482 nan 8.380 nan 0.000 0.491 43 T N -1.862 112.746 114.554 0.089 0.000 2.924 43 T HA 0.778 5.638 4.350 0.850 0.000 0.291 43 T C -1.045 173.702 174.700 0.079 0.000 1.045 43 T CA -0.835 61.360 62.100 0.158 0.000 1.015 43 T CB 1.657 70.656 68.868 0.219 0.000 1.103 43 T HN 0.660 nan 8.240 nan 0.000 0.496 44 V N 0.864 120.845 119.914 0.111 0.000 3.012 44 V HA 0.694 5.324 4.120 0.850 0.000 0.307 44 V C -1.860 174.251 176.094 0.028 0.000 1.166 44 V CA -0.945 61.374 62.300 0.033 0.000 0.974 44 V CB 2.246 34.223 31.823 0.258 0.000 1.040 44 V HN 1.047 nan 8.190 nan 0.000 0.428 45 K N 6.706 127.078 120.400 -0.048 0.000 2.376 45 K HA 0.680 5.510 4.320 0.850 0.000 0.257 45 K C -1.693 174.864 176.600 -0.071 0.000 0.939 45 K CA -0.757 55.502 56.287 -0.048 0.000 0.809 45 K CB 1.985 34.452 32.500 -0.055 0.000 1.121 45 K HN 0.330 nan 8.250 nan 0.000 0.425 46 L N 2.425 123.602 121.223 -0.076 0.000 2.342 46 L HA 0.532 5.382 4.340 0.850 0.000 0.271 46 L C -0.244 176.599 176.870 -0.045 0.000 1.008 46 L CA -0.696 54.100 54.840 -0.074 0.000 0.818 46 L CB 1.379 43.418 42.059 -0.032 0.000 1.296 46 L HN 0.598 nan 8.230 nan 0.000 0.427 47 K N 1.484 121.890 120.400 0.010 0.000 2.443 47 K HA 0.545 5.375 4.320 0.850 0.000 0.252 47 K C -1.064 175.599 176.600 0.105 0.000 0.933 47 K CA -0.815 55.488 56.287 0.027 0.000 0.792 47 K CB 2.952 35.459 32.500 0.013 0.000 1.185 47 K HN 0.202 nan 8.250 nan 0.000 0.425 48 V N 2.600 122.591 119.914 0.128 0.000 2.508 48 V HA 0.015 4.645 4.120 0.850 0.000 0.281 48 V C 1.299 177.472 176.094 0.132 0.000 1.041 48 V CA 0.318 62.728 62.300 0.183 0.000 1.016 48 V CB 0.838 32.773 31.823 0.186 0.000 0.984 48 V HN 1.035 nan 8.190 nan 0.000 0.478 49 T N 0.813 115.455 114.554 0.146 0.000 2.985 49 T HA 0.263 5.123 4.350 0.850 0.000 0.254 49 T C 0.326 175.089 174.700 0.105 0.000 1.021 49 T CA -0.137 62.026 62.100 0.106 0.000 0.957 49 T CB 0.288 69.211 68.868 0.092 0.000 1.047 49 T HN 0.513 nan 8.240 nan 0.000 0.511 50 K N -0.004 120.482 120.400 0.142 0.000 2.525 50 K HA 0.495 5.325 4.320 0.850 0.000 0.254 50 K C 0.252 176.965 176.600 0.189 0.000 0.934 50 K CA -0.107 56.257 56.287 0.127 0.000 0.802 50 K CB 1.411 33.966 32.500 0.091 0.000 1.295 50 K HN 0.222 nan 8.250 nan 0.000 0.433 51 G N 1.670 110.567 108.800 0.162 0.000 2.157 51 G HA2 -0.201 4.269 3.960 0.850 0.000 0.248 51 G HA3 -0.201 4.269 3.960 0.850 0.000 0.248 51 G C 0.248 175.346 174.900 0.330 0.000 0.979 51 G CA -0.063 45.182 45.100 0.242 0.000 0.650 51 G HN 0.885 nan 8.290 nan 0.000 0.529 52 G N 0.331 109.245 108.800 0.190 0.000 2.476 52 G HA2 0.697 5.167 3.960 0.850 0.000 0.286 52 G HA3 0.697 5.167 3.960 0.850 0.000 0.286 52 G C -1.240 173.710 174.900 0.083 0.000 1.177 52 G CA -0.426 44.742 45.100 0.114 0.000 0.870 52 G HN 0.319 nan 8.290 nan 0.000 0.528 53 P HA 0.233 nan 4.420 nan 0.000 0.275 53 P C -0.162 177.068 177.300 -0.117 0.000 1.228 53 P CA -0.369 62.715 63.100 -0.026 0.000 0.786 53 P CB 1.172 32.850 31.700 -0.037 0.000 0.927 54 L N 4.433 125.513 121.223 -0.237 0.000 2.416 54 L HA 0.148 4.998 4.340 0.850 0.000 0.272 54 L C -1.113 175.398 176.870 -0.598 0.000 1.161 54 L CA -1.398 53.101 54.840 -0.568 0.000 0.845 54 L CB 0.215 41.641 42.059 -1.055 0.000 1.119 54 L HN 0.322 nan 8.230 nan 0.000 0.464 55 P HA 0.069 nan 4.420 nan 0.000 0.256 55 P C -0.744 176.443 177.300 -0.189 0.000 1.384 55 P CA 0.251 63.154 63.100 -0.329 0.000 0.879 55 P CB -0.214 31.311 31.700 -0.292 0.000 1.403 56 F N -2.456 117.339 119.950 -0.259 0.000 2.664 56 F HA 0.804 5.840 4.527 0.850 0.000 0.317 56 F C -0.609 175.026 175.800 -0.275 0.000 1.108 56 F CA -2.392 55.439 58.000 -0.281 0.000 0.957 56 F CB 0.354 39.147 39.000 -0.345 0.000 1.365 56 F HN -0.218 nan 8.300 nan 0.000 0.475 57 A N 2.528 125.323 122.820 -0.042 0.000 2.522 57 A HA 0.016 4.846 4.320 0.850 0.000 0.256 57 A C 0.821 178.371 177.584 -0.056 0.000 1.086 57 A CA -0.158 51.797 52.037 -0.137 0.000 0.763 57 A CB -0.493 18.430 19.000 -0.129 0.000 1.024 57 A HN 1.058 nan 8.150 nan 0.000 0.502 58 W N 2.902 123.952 121.300 -0.417 0.000 2.331 58 W HA -0.189 4.981 4.660 0.850 0.000 0.291 58 W C 0.313 176.831 176.519 -0.001 0.000 1.214 58 W CA 2.094 59.291 57.345 -0.245 0.000 1.228 58 W CB -0.080 29.141 29.460 -0.397 0.000 1.135 58 W HN 0.828 nan 8.180 nan 0.000 0.537 59 D N 1.071 121.510 120.400 0.064 0.000 2.221 59 D HA -0.214 4.937 4.640 0.850 0.000 0.204 59 D C 2.013 178.483 176.300 0.284 0.000 0.982 59 D CA 1.943 56.019 54.000 0.126 0.000 0.857 59 D CB -0.574 40.118 40.800 -0.179 0.000 0.934 59 D HN 0.510 nan 8.370 nan 0.000 0.475 60 I N -2.375 118.316 120.570 0.201 0.000 2.830 60 I HA -0.076 4.604 4.170 0.850 0.000 0.263 60 I C 1.739 178.034 176.117 0.297 0.000 1.230 60 I CA 0.694 62.255 61.300 0.436 0.000 1.480 60 I CB -0.209 37.989 38.000 0.330 0.000 1.095 60 I HN -0.106 nan 8.210 nan 0.000 0.455 61 L N 1.178 122.344 121.223 -0.096 0.000 2.307 61 L HA 0.012 4.862 4.340 0.850 0.000 0.211 61 L C 2.874 179.605 176.870 -0.232 0.000 1.099 61 L CA 0.919 55.520 54.840 -0.398 0.000 0.816 61 L CB -0.464 41.112 42.059 -0.804 0.000 0.952 61 L HN 0.383 nan 8.230 nan 0.000 0.455 62 S N 0.628 116.357 115.700 0.048 0.000 2.382 62 S HA -0.060 4.920 4.470 0.850 0.000 0.228 62 S C -0.760 174.012 174.600 0.285 0.000 1.027 62 S CA 0.752 59.179 58.200 0.379 0.000 0.991 62 S CB -1.729 61.837 63.200 0.609 0.000 0.823 62 S HN 0.242 nan 8.310 nan 0.000 0.469 63 P HA 0.161 nan 4.420 nan 0.000 0.249 63 P C 0.602 177.918 177.300 0.026 0.000 1.241 63 P CA 0.445 63.581 63.100 0.059 0.000 0.781 63 P CB 0.004 31.719 31.700 0.025 0.000 1.088 64 Q N -1.467 118.294 119.800 -0.064 0.000 2.356 64 Q HA 0.196 5.046 4.340 0.850 0.000 0.205 64 Q C 0.559 176.498 176.000 -0.101 0.000 0.901 64 Q CA 0.202 55.992 55.803 -0.022 0.000 0.938 64 Q CB -0.198 28.468 28.738 -0.119 0.000 1.081 64 Q HN 0.335 nan 8.270 nan 0.000 0.517 70 K N 0.803 121.161 120.400 -0.069 0.000 2.525 70 K HA 0.191 5.021 4.320 0.850 0.000 0.192 70 K C 1.634 178.182 176.600 -0.088 0.000 1.029 70 K CA 0.475 56.694 56.287 -0.113 0.000 1.029 70 K CB -0.113 32.214 32.500 -0.288 0.000 0.814 70 K HN 0.501 nan 8.250 nan 0.000 0.503 71 V N 0.507 120.411 119.914 -0.017 0.000 2.867 71 V HA -0.204 4.426 4.120 0.850 0.000 0.260 71 V C 0.898 176.840 176.094 -0.254 0.000 1.099 71 V CA 1.401 63.590 62.300 -0.184 0.000 1.122 71 V CB -0.436 31.163 31.823 -0.373 0.000 0.708 71 V HN 0.229 nan 8.190 nan 0.000 0.490 72 Y N -0.615 119.597 120.300 -0.147 0.000 2.471 72 Y HA 0.285 5.343 4.550 0.848 0.000 0.286 72 Y C 1.004 176.863 175.900 -0.070 0.000 1.188 72 Y CA -0.323 57.721 58.100 -0.093 0.000 1.286 72 Y CB -0.209 38.229 38.460 -0.036 0.000 1.072 72 Y HN 0.015 nan 8.280 nan 0.000 0.517 73 V N 1.930 121.872 119.914 0.046 0.000 2.529 73 V HA -0.068 4.562 4.120 0.850 0.000 0.292 73 V C 0.509 176.643 176.094 0.067 0.000 1.028 73 V CA -0.794 61.512 62.300 0.010 0.000 1.074 73 V CB 0.757 32.566 31.823 -0.022 0.000 0.958 73 V HN 0.157 nan 8.190 nan 0.000 0.481 74 K N 4.118 124.528 120.400 0.018 0.000 2.383 74 K HA 0.188 5.018 4.320 0.850 0.000 0.286 74 K C -0.708 175.872 176.600 -0.034 0.000 1.051 74 K CA -0.190 56.134 56.287 0.061 0.000 0.974 74 K CB 0.121 32.665 32.500 0.074 0.000 0.968 74 K HN 0.781 nan 8.250 nan 0.000 0.475 75 H N 3.784 122.865 119.070 0.019 0.000 2.495 75 H HA 0.338 5.402 4.556 0.847 0.000 0.348 75 H C -2.081 173.246 175.328 -0.002 0.000 1.113 75 H CA -1.659 54.379 56.048 -0.016 0.000 1.195 75 H CB 1.303 31.027 29.762 -0.063 0.000 1.521 75 H HN 0.594 nan 8.280 nan 0.000 0.509 76 P HA 0.095 nan 4.420 nan 0.000 0.272 76 P C 0.285 177.618 177.300 0.055 0.000 1.230 76 P CA -0.377 62.752 63.100 0.048 0.000 0.788 76 P CB 0.867 32.574 31.700 0.012 0.000 0.949 77 A N 1.756 124.611 122.820 0.057 0.000 2.070 77 A HA -0.163 4.667 4.320 0.850 0.000 0.220 77 A C 1.426 179.031 177.584 0.036 0.000 1.159 77 A CA 1.665 53.731 52.037 0.048 0.000 0.656 77 A CB -0.998 18.029 19.000 0.044 0.000 0.800 77 A HN 0.670 nan 8.150 nan 0.000 0.453 78 D N -0.675 119.754 120.400 0.048 0.000 2.340 78 D HA 0.073 5.223 4.640 0.850 0.000 0.220 78 D C 0.349 176.668 176.300 0.031 0.000 1.039 78 D CA 0.099 54.137 54.000 0.063 0.000 0.866 78 D CB -0.225 40.651 40.800 0.127 0.000 0.913 78 D HN 0.446 nan 8.370 nan 0.000 0.523 79 I N 1.452 121.995 120.570 -0.044 0.000 2.355 79 I HA 0.239 4.919 4.170 0.850 0.000 0.288 79 I C -2.405 173.613 176.117 -0.166 0.000 0.999 79 I CA -2.364 58.839 61.300 -0.161 0.000 1.163 79 I CB 1.769 39.561 38.000 -0.347 0.000 1.316 79 I HN -0.416 nan 8.210 nan 0.000 0.454 80 P HA -0.076 nan 4.420 nan 0.000 0.260 80 P C -0.484 176.649 177.300 -0.279 0.000 1.185 80 P CA 0.136 63.144 63.100 -0.154 0.000 0.763 80 P CB 0.371 32.015 31.700 -0.093 0.000 0.776 81 D N 2.895 123.111 120.400 -0.306 0.000 2.563 81 D HA -0.004 5.146 4.640 0.850 0.000 0.222 81 D C 0.912 177.036 176.300 -0.293 0.000 1.145 81 D CA -0.416 53.265 54.000 -0.531 0.000 1.001 81 D CB -0.316 40.214 40.800 -0.450 0.000 1.049 81 D HN 0.313 nan 8.370 nan 0.000 0.515 82 Y N 3.407 123.481 120.300 -0.376 0.000 2.114 82 Y HA -0.284 4.776 4.550 0.851 0.000 0.282 82 Y C 1.787 177.487 175.900 -0.332 0.000 1.165 82 Y CA 1.932 59.861 58.100 -0.284 0.000 1.148 82 Y CB 0.233 38.542 38.460 -0.252 0.000 0.972 82 Y HN 0.182 nan 8.280 nan 0.000 0.504 83 K N -0.054 120.081 120.400 -0.443 0.000 2.097 83 K HA -0.157 4.673 4.320 0.850 0.000 0.205 83 K C 2.126 178.562 176.600 -0.273 0.000 1.050 83 K CA 1.656 57.526 56.287 -0.695 0.000 0.938 83 K CB -0.138 31.815 32.500 -0.911 0.000 0.718 83 K HN 0.308 nan 8.250 nan 0.000 0.442 84 K N 0.897 121.196 120.400 -0.168 0.000 2.057 84 K HA -0.065 4.765 4.320 0.850 0.000 0.206 84 K C 2.059 178.703 176.600 0.074 0.000 1.050 84 K CA 1.033 57.333 56.287 0.021 0.000 0.935 84 K CB -0.152 32.301 32.500 -0.078 0.000 0.715 84 K HN 0.083 nan 8.250 nan 0.000 0.439 85 L N 1.465 122.648 121.223 -0.066 0.000 2.187 85 L HA -0.195 4.655 4.340 0.850 0.000 0.213 85 L C 2.512 179.318 176.870 -0.107 0.000 1.100 85 L CA 1.260 56.061 54.840 -0.066 0.000 0.765 85 L CB -0.687 41.311 42.059 -0.102 0.000 0.904 85 L HN 0.286 nan 8.230 nan 0.000 0.437 86 S N -0.800 114.758 115.700 -0.237 0.000 2.474 86 S HA -0.066 4.914 4.470 0.850 0.000 0.235 86 S C 0.687 175.110 174.600 -0.295 0.000 0.997 86 S CA 0.127 58.120 58.200 -0.345 0.000 0.949 86 S CB -0.490 62.405 63.200 -0.508 0.000 0.766 86 S HN 0.151 nan 8.310 nan 0.000 0.517 87 F N 2.514 122.481 119.950 0.028 0.000 2.370 87 F HA 0.398 5.433 4.527 0.848 0.000 0.319 87 F C -1.009 174.822 175.800 0.051 0.000 1.129 87 F CA -2.195 55.857 58.000 0.086 0.000 1.109 87 F CB 0.633 39.731 39.000 0.164 0.000 1.262 87 F HN -0.086 nan 8.300 nan 0.000 0.534 88 P HA -0.043 nan 4.420 nan 0.000 0.231 88 P C 0.520 177.968 177.300 0.246 0.000 1.168 88 P CA 0.984 64.283 63.100 0.331 0.000 0.779 88 P CB 0.187 31.997 31.700 0.182 0.000 0.844 89 E N 0.490 120.727 120.200 0.061 0.000 2.051 89 E HA 0.125 4.985 4.350 0.850 0.000 0.192 89 E C 1.455 177.979 176.600 -0.126 0.000 0.991 89 E CA 1.413 57.806 56.400 -0.012 0.000 0.799 89 E CB -0.786 28.887 29.700 -0.046 0.000 0.748 89 E HN 0.342 nan 8.360 nan 0.000 0.449 90 G N -0.449 108.067 108.800 -0.474 0.000 2.466 90 G HA2 0.040 4.510 3.960 0.850 0.000 0.316 90 G HA3 0.040 4.510 3.960 0.850 0.000 0.316 90 G C -0.806 173.854 174.900 -0.399 0.000 1.270 90 G CA -0.570 43.995 45.100 -0.891 0.000 0.982 90 G HN 0.425 nan 8.290 nan 0.000 0.506 91 F N -1.697 118.005 119.950 -0.413 0.000 2.662 91 F HA 0.899 5.940 4.527 0.856 0.000 0.312 91 F C -0.616 175.153 175.800 -0.053 0.000 1.113 91 F CA -1.418 56.456 58.000 -0.210 0.000 0.951 91 F CB 1.461 40.336 39.000 -0.209 0.000 1.344 91 F HN 0.583 nan 8.300 nan 0.000 0.462 92 K N 2.074 122.499 120.400 0.041 0.000 2.203 92 K HA 0.454 5.284 4.320 0.850 0.000 0.251 92 K C -1.553 175.161 176.600 0.191 0.000 0.944 92 K CA -0.746 55.505 56.287 -0.060 0.000 0.829 92 K CB 2.263 34.725 32.500 -0.063 0.000 1.125 92 K HN 0.810 nan 8.250 nan 0.000 0.430 93 W N 1.375 122.654 121.300 -0.035 0.000 2.950 93 W HA 0.580 5.753 4.660 0.855 0.000 0.340 93 W C -1.041 175.411 176.519 -0.112 0.000 1.139 93 W CA -0.678 56.666 57.345 -0.001 0.000 1.188 93 W CB 0.963 30.497 29.460 0.123 0.000 1.426 93 W HN 0.522 nan 8.180 nan 0.000 0.531 94 E N 1.378 121.671 120.200 0.154 0.000 2.369 94 E HA 0.640 5.500 4.350 0.850 0.000 0.270 94 E C -1.388 175.264 176.600 0.087 0.000 0.909 94 E CA -1.181 55.226 56.400 0.013 0.000 0.775 94 E CB 3.708 33.363 29.700 -0.076 0.000 1.270 94 E HN 0.428 nan 8.360 nan 0.000 0.445 95 R N 0.911 121.419 120.500 0.012 0.000 2.629 95 R HA 0.449 5.299 4.340 0.850 0.000 0.266 95 R C -2.009 174.206 176.300 -0.142 0.000 1.051 95 R CA -0.502 55.573 56.100 -0.042 0.000 0.895 95 R CB 1.646 31.989 30.300 0.071 0.000 1.246 95 R HN 0.300 nan 8.270 nan 0.000 0.459 96 V N 4.696 124.503 119.914 -0.177 0.000 2.459 96 V HA 0.513 5.143 4.120 0.850 0.000 0.295 96 V C -0.051 175.871 176.094 -0.286 0.000 1.029 96 V CA -0.631 61.550 62.300 -0.198 0.000 0.874 96 V CB 1.754 33.491 31.823 -0.144 0.000 0.985 96 V HN 0.718 nan 8.190 nan 0.000 0.438 97 M N 4.699 124.115 119.600 -0.308 0.000 2.125 97 M HA 0.479 5.469 4.480 0.850 0.000 0.321 97 M C -0.766 175.400 176.300 -0.223 0.000 0.983 97 M CA -0.379 54.677 55.300 -0.407 0.000 0.934 97 M CB 1.385 33.672 32.600 -0.522 0.000 1.542 97 M HN 0.538 nan 8.290 nan 0.000 0.424 98 N N 3.576 122.138 118.700 -0.229 0.000 2.457 98 N HA 0.421 5.671 4.740 0.850 0.000 0.250 98 N C -1.327 174.093 175.510 -0.151 0.000 0.982 98 N CA -0.062 52.926 53.050 -0.102 0.000 0.941 98 N CB 0.990 39.435 38.487 -0.069 0.000 1.120 98 N HN 0.389 nan 8.380 nan 0.000 0.505 99 F N 0.826 120.748 119.950 -0.046 0.000 2.375 99 F HA 0.145 5.184 4.527 0.853 0.000 0.333 99 F C 2.101 177.890 175.800 -0.019 0.000 1.104 99 F CA -0.737 57.237 58.000 -0.044 0.000 1.149 99 F CB 1.142 40.185 39.000 0.071 0.000 1.190 99 F HN 0.479 nan 8.300 nan 0.000 0.533 100 E N -0.151 120.123 120.200 0.123 0.000 2.268 100 E HA -0.174 4.686 4.350 0.850 0.000 0.195 100 E C 0.360 177.075 176.600 0.192 0.000 0.995 100 E CA 1.313 57.791 56.400 0.130 0.000 0.836 100 E CB -0.334 29.434 29.700 0.113 0.000 0.763 100 E HN 0.658 nan 8.360 nan 0.000 0.491 101 D N -0.406 120.177 120.400 0.305 0.000 2.388 101 D HA 0.152 5.303 4.640 0.850 0.000 0.221 101 D C 1.181 177.558 176.300 0.129 0.000 1.133 101 D CA 0.243 54.376 54.000 0.223 0.000 0.831 101 D CB 0.601 41.559 40.800 0.264 0.000 0.962 101 D HN 0.325 nan 8.370 nan 0.000 0.502 102 G N -0.825 108.029 108.800 0.090 0.000 2.218 102 G HA2 -0.145 4.325 3.960 0.850 0.000 0.216 102 G HA3 -0.145 4.325 3.960 0.850 0.000 0.216 102 G C 0.700 175.520 174.900 -0.134 0.000 0.994 102 G CA -0.199 44.895 45.100 -0.009 0.000 0.637 102 G HN 0.745 nan 8.290 nan 0.000 0.505 103 G N -0.412 108.237 108.800 -0.252 0.000 2.491 103 G HA2 0.567 5.037 3.960 0.850 0.000 0.238 103 G HA3 0.567 5.037 3.960 0.850 0.000 0.238 103 G C -0.277 174.401 174.900 -0.371 0.000 1.277 103 G CA 0.678 45.243 45.100 -0.891 0.000 0.851 103 G HN 1.157 nan 8.290 nan 0.000 0.573 104 V N 1.917 121.567 119.914 -0.441 0.000 2.686 104 V HA 0.452 5.082 4.120 0.850 0.000 0.306 104 V C -0.354 175.654 176.094 -0.143 0.000 1.065 104 V CA -0.705 61.512 62.300 -0.138 0.000 0.894 104 V CB 1.921 33.666 31.823 -0.130 0.000 1.004 104 V HN 0.605 nan 8.190 nan 0.000 0.424 105 V N 3.252 123.128 119.914 -0.063 0.000 2.604 105 V HA 0.760 5.390 4.120 0.850 0.000 0.305 105 V C 0.154 176.079 176.094 -0.282 0.000 1.043 105 V CA -0.388 61.772 62.300 -0.234 0.000 0.888 105 V CB 2.465 34.104 31.823 -0.306 0.000 0.995 105 V HN 1.051 nan 8.190 nan 0.000 0.429 106 T N 1.372 115.731 114.554 -0.326 0.000 2.885 106 T HA 0.868 5.728 4.350 0.850 0.000 0.285 106 T C -0.857 173.638 174.700 -0.342 0.000 1.019 106 T CA -0.716 61.218 62.100 -0.276 0.000 1.010 106 T CB 1.826 70.580 68.868 -0.189 0.000 1.022 106 T HN 0.391 nan 8.240 nan 0.000 0.466 107 V N 1.292 121.049 119.914 -0.261 0.000 2.789 107 V HA 0.828 5.458 4.120 0.850 0.000 0.311 107 V C -0.045 175.880 176.094 -0.282 0.000 1.073 107 V CA -0.771 61.386 62.300 -0.238 0.000 0.921 107 V CB 1.958 33.708 31.823 -0.121 0.000 1.009 107 V HN 1.181 nan 8.190 nan 0.000 0.426 108 T N 3.102 117.441 114.554 -0.358 0.000 2.952 108 T HA 0.544 5.404 4.350 0.850 0.000 0.305 108 T C -1.481 172.878 174.700 -0.568 0.000 1.064 108 T CA -0.350 61.498 62.100 -0.420 0.000 1.008 108 T CB 1.756 70.472 68.868 -0.253 0.000 1.078 108 T HN 0.755 nan 8.240 nan 0.000 0.459 109 Q N 2.894 122.239 119.800 -0.758 0.000 2.345 109 Q HA 0.323 5.173 4.340 0.850 0.000 0.275 109 Q C -2.014 173.646 176.000 -0.566 0.000 1.063 109 Q CA -0.588 54.713 55.803 -0.837 0.000 0.819 109 Q CB 2.478 30.151 28.738 -1.776 0.000 1.356 109 Q HN 0.831 nan 8.270 nan 0.000 0.418 110 D N 1.316 121.503 120.400 -0.354 0.000 2.375 110 D HA 0.430 5.580 4.640 0.850 0.000 0.247 110 D C -1.261 174.943 176.300 -0.160 0.000 1.061 110 D CA -0.158 53.701 54.000 -0.234 0.000 0.834 110 D CB 1.508 42.236 40.800 -0.121 0.000 1.247 110 D HN 0.359 nan 8.370 nan 0.000 0.489 111 S N 1.604 117.170 115.700 -0.222 0.000 2.498 111 S HA 0.538 5.518 4.470 0.850 0.000 0.317 111 S C -0.347 174.342 174.600 0.150 0.000 1.090 111 S CA -0.702 57.496 58.200 -0.004 0.000 1.089 111 S CB 1.515 64.506 63.200 -0.348 0.000 0.997 111 S HN 0.568 nan 8.310 nan 0.000 0.470 112 S N 2.321 118.236 115.700 0.357 0.000 2.732 112 S HA 0.856 5.836 4.470 0.850 0.000 0.293 112 S C -1.425 173.478 174.600 0.504 0.000 1.159 112 S CA -0.905 57.519 58.200 0.373 0.000 0.847 112 S CB 1.204 64.515 63.200 0.186 0.000 1.169 112 S HN 0.457 nan 8.310 nan 0.000 0.501 113 L N 0.852 122.303 121.223 0.379 0.000 2.409 113 L HA 0.598 5.448 4.340 0.850 0.000 0.272 113 L C -1.369 175.563 176.870 0.104 0.000 0.980 113 L CA -0.096 54.878 54.840 0.224 0.000 0.826 113 L CB 1.579 43.794 42.059 0.260 0.000 1.268 113 L HN 0.843 nan 8.230 nan 0.000 0.407 114 Q N 4.270 124.090 119.800 0.032 0.000 2.263 114 Q HA 0.305 5.155 4.340 0.850 0.000 0.266 114 Q C -1.033 174.957 176.000 -0.016 0.000 1.002 114 Q CA -0.585 55.230 55.803 0.020 0.000 0.790 114 Q CB 2.169 30.929 28.738 0.037 0.000 1.272 114 Q HN 0.731 nan 8.270 nan 0.000 0.435 115 D N 1.455 121.846 120.400 -0.014 0.000 2.837 115 D HA -0.208 4.942 4.640 0.850 0.000 0.230 115 D C 0.729 177.000 176.300 -0.049 0.000 1.152 115 D CA 1.749 55.736 54.000 -0.021 0.000 0.736 115 D CB -0.643 40.151 40.800 -0.010 0.000 1.084 115 D HN 1.155 nan 8.370 nan 0.000 0.429 116 G N -1.318 107.431 108.800 -0.085 0.000 2.148 116 G HA2 -0.354 4.116 3.960 0.850 0.000 0.254 116 G HA3 -0.354 4.116 3.960 0.850 0.000 0.254 116 G C 0.421 175.180 174.900 -0.234 0.000 0.981 116 G CA 0.488 45.499 45.100 -0.149 0.000 0.670 116 G HN 0.561 nan 8.290 nan 0.000 0.528 117 C N 0.405 119.588 119.300 -0.196 0.000 2.382 117 C HA 0.684 5.654 4.460 0.850 0.000 0.327 117 C C 0.776 175.645 174.990 -0.202 0.000 1.250 117 C CA -1.141 57.757 59.018 -0.200 0.000 1.707 117 C CB 0.153 27.851 27.740 -0.070 0.000 2.272 117 C HN 0.325 nan 8.230 nan 0.000 0.506 118 F N 3.704 123.602 119.950 -0.086 0.000 2.518 118 F HA 0.333 5.371 4.527 0.851 0.000 0.359 118 F C 0.709 176.418 175.800 -0.152 0.000 1.118 118 F CA -0.001 57.916 58.000 -0.137 0.000 1.287 118 F CB 0.392 39.242 39.000 -0.251 0.000 1.132 118 F HN 0.201 nan 8.300 nan 0.000 0.587 119 I N 3.952 124.607 120.570 0.143 0.000 2.418 119 I HA 0.235 4.915 4.170 0.850 0.000 0.287 119 I C -0.955 175.314 176.117 0.252 0.000 1.008 119 I CA -1.045 60.325 61.300 0.117 0.000 1.104 119 I CB 1.186 39.264 38.000 0.130 0.000 1.264 119 I HN 0.371 nan 8.210 nan 0.000 0.438 120 Y N 4.805 125.221 120.300 0.192 0.000 2.341 120 Y HA 0.491 5.551 4.550 0.850 0.000 0.338 120 Y C 0.122 176.081 175.900 0.099 0.000 0.965 120 Y CA -1.624 56.550 58.100 0.124 0.000 1.108 120 Y CB 1.721 40.283 38.460 0.171 0.000 1.180 120 Y HN 0.346 nan 8.280 nan 0.000 0.458 121 K N 3.116 123.613 120.400 0.161 0.000 2.450 121 K HA 0.699 5.529 4.320 0.850 0.000 0.257 121 K C -1.376 175.198 176.600 -0.042 0.000 0.953 121 K CA -0.656 55.673 56.287 0.069 0.000 0.844 121 K CB 2.196 34.714 32.500 0.030 0.000 1.103 121 K HN 0.312 nan 8.250 nan 0.000 0.429 122 V N 2.637 122.543 119.914 -0.014 0.000 2.680 122 V HA 0.452 5.082 4.120 0.850 0.000 0.309 122 V C -0.535 175.516 176.094 -0.071 0.000 1.052 122 V CA -1.021 61.212 62.300 -0.111 0.000 0.908 122 V CB 1.809 33.597 31.823 -0.058 0.000 1.001 122 V HN 0.655 nan 8.190 nan 0.000 0.431 123 K N 3.449 123.780 120.400 -0.116 0.000 2.378 123 K HA 0.697 5.527 4.320 0.850 0.000 0.252 123 K C -1.589 175.010 176.600 -0.002 0.000 0.931 123 K CA -0.472 55.777 56.287 -0.064 0.000 0.794 123 K CB 2.782 35.228 32.500 -0.091 0.000 1.181 123 K HN 0.615 nan 8.250 nan 0.000 0.425 124 F N 3.559 123.417 119.950 -0.152 0.000 2.573 124 F HA 0.522 5.559 4.527 0.849 0.000 0.316 124 F C -1.474 174.275 175.800 -0.086 0.000 1.148 124 F CA -0.744 57.193 58.000 -0.105 0.000 0.940 124 F CB 1.076 40.046 39.000 -0.049 0.000 1.214 124 F HN 0.363 nan 8.300 nan 0.000 0.448 125 I N 5.481 125.933 120.570 -0.197 0.000 2.468 125 I HA 0.478 5.159 4.170 0.850 0.000 0.285 125 I C -0.175 175.820 176.117 -0.203 0.000 1.039 125 I CA -0.729 60.516 61.300 -0.093 0.000 1.074 125 I CB 1.890 39.838 38.000 -0.088 0.000 1.228 125 I HN 0.753 nan 8.210 nan 0.000 0.436 126 G N 5.875 114.673 108.800 -0.004 0.000 2.417 126 G HA2 0.690 5.160 3.960 0.850 0.000 0.320 126 G HA3 0.690 5.160 3.960 0.850 0.000 0.320 126 G C -0.805 174.166 174.900 0.119 0.000 1.204 126 G CA -0.504 44.653 45.100 0.096 0.000 0.923 126 G HN 0.487 nan 8.290 nan 0.000 0.466 127 V N 0.382 120.260 119.914 -0.060 0.000 3.078 127 V HA 0.785 5.415 4.120 0.850 0.000 0.311 127 V C 0.357 176.271 176.094 -0.300 0.000 1.138 127 V CA -1.005 61.239 62.300 -0.092 0.000 1.007 127 V CB 1.819 33.593 31.823 -0.083 0.000 1.045 127 V HN 0.850 nan 8.190 nan 0.000 0.432 128 N N -0.033 118.571 118.700 -0.160 0.000 2.829 128 N HA -0.190 5.060 4.740 0.850 0.000 0.250 128 N C -0.777 174.581 175.510 -0.254 0.000 1.090 128 N CA 1.065 54.003 53.050 -0.186 0.000 0.781 128 N CB -1.673 36.693 38.487 -0.202 0.000 1.124 128 N HN 0.779 nan 8.380 nan 0.000 0.559 129 F N 1.024 120.934 119.950 -0.066 0.000 2.467 129 F HA 0.333 5.369 4.527 0.849 0.000 0.362 129 F C -1.278 174.494 175.800 -0.046 0.000 1.090 129 F CA -1.574 56.379 58.000 -0.078 0.000 1.202 129 F CB 0.506 39.423 39.000 -0.138 0.000 1.113 129 F HN -0.056 nan 8.300 nan 0.000 0.541 130 P HA -0.037 nan 4.420 nan 0.000 0.265 130 P C 0.606 177.940 177.300 0.056 0.000 1.193 130 P CA 0.161 63.301 63.100 0.068 0.000 0.765 130 P CB 0.887 32.617 31.700 0.050 0.000 0.823 131 S N 1.566 117.288 115.700 0.037 0.000 2.442 131 S HA -0.164 4.816 4.470 0.850 0.000 0.236 131 S C 0.943 175.543 174.600 0.001 0.000 1.007 131 S CA 1.481 59.695 58.200 0.023 0.000 0.965 131 S CB -0.734 62.478 63.200 0.021 0.000 0.773 131 S HN 0.525 nan 8.310 nan 0.000 0.504 132 D N 0.391 120.789 120.400 -0.003 0.000 2.440 132 D HA 0.319 5.469 4.640 0.850 0.000 0.216 132 D C 0.876 177.151 176.300 -0.042 0.000 1.150 132 D CA -0.011 53.976 54.000 -0.021 0.000 0.832 132 D CB -0.510 40.282 40.800 -0.014 0.000 0.992 132 D HN 0.412 nan 8.370 nan 0.000 0.502 133 G N 1.460 110.235 108.800 -0.043 0.000 2.616 133 G HA2 0.328 4.798 3.960 0.850 0.000 0.268 133 G HA3 0.328 4.798 3.960 0.850 0.000 0.268 133 G C -1.510 173.284 174.900 -0.177 0.000 1.213 133 G CA -1.117 43.924 45.100 -0.097 0.000 0.926 133 G HN -0.115 nan 8.290 nan 0.000 0.523 134 P HA -0.035 nan 4.420 nan 0.000 0.223 134 P C 1.873 178.998 177.300 -0.292 0.000 1.151 134 P CA 0.226 63.121 63.100 -0.340 0.000 0.787 134 P CB 0.166 31.548 31.700 -0.530 0.000 0.788 135 V N -0.031 119.702 119.914 -0.302 0.000 2.283 135 V HA -0.183 4.447 4.120 0.850 0.000 0.243 135 V C 2.474 178.446 176.094 -0.203 0.000 1.039 135 V CA 1.721 63.855 62.300 -0.278 0.000 1.016 135 V CB -1.037 30.466 31.823 -0.532 0.000 0.650 135 V HN 0.037 nan 8.190 nan 0.000 0.449 136 M N -0.658 118.848 119.600 -0.157 0.000 2.394 136 M HA -0.015 4.975 4.480 0.850 0.000 0.264 136 M C 1.816 178.069 176.300 -0.079 0.000 1.073 136 M CA 1.147 56.397 55.300 -0.083 0.000 1.111 136 M CB -0.901 31.677 32.600 -0.036 0.000 1.401 136 M HN 0.327 nan 8.290 nan 0.000 0.448 137 Q N 0.677 120.419 119.800 -0.097 0.000 2.360 137 Q HA 0.114 4.964 4.340 0.850 0.000 0.202 137 Q C -0.054 175.885 176.000 -0.101 0.000 0.915 137 Q CA 0.055 55.805 55.803 -0.087 0.000 0.943 137 Q CB 0.199 28.887 28.738 -0.082 0.000 1.064 137 Q HN 0.452 nan 8.270 nan 0.000 0.511 138 K N 0.776 121.100 120.400 -0.126 0.000 3.257 138 K HA -0.202 4.628 4.320 0.850 0.000 0.270 138 K C -0.024 176.502 176.600 -0.122 0.000 0.984 138 K CA 0.560 56.762 56.287 -0.142 0.000 0.739 138 K CB -1.068 31.349 32.500 -0.137 0.000 1.351 138 K HN 0.236 nan 8.250 nan 0.000 0.463 139 K N -0.055 120.267 120.400 -0.130 0.000 2.387 139 K HA 0.015 4.845 4.320 0.850 0.000 0.203 139 K C 0.725 177.261 176.600 -0.106 0.000 1.030 139 K CA 0.331 56.553 56.287 -0.108 0.000 1.099 139 K CB 0.793 33.224 32.500 -0.115 0.000 0.863 139 K HN 0.455 nan 8.250 nan 0.000 0.529 140 T N -0.544 113.937 114.554 -0.121 0.000 2.934 140 T HA 0.524 5.384 4.350 0.850 0.000 0.283 140 T C 0.246 174.889 174.700 -0.094 0.000 1.005 140 T CA -0.951 61.086 62.100 -0.106 0.000 1.041 140 T CB 1.044 69.840 68.868 -0.121 0.000 1.042 140 T HN 0.196 nan 8.240 nan 0.000 0.505 141 M N 0.061 119.618 119.600 -0.073 0.000 3.951 141 M HA 0.607 5.597 4.480 0.850 0.000 0.444 141 M C 0.123 176.418 176.300 -0.008 0.000 1.957 141 M CA -0.548 54.735 55.300 -0.028 0.000 0.521 141 M CB 0.366 32.966 32.600 0.000 0.000 1.436 141 M HN 1.348 nan 8.290 nan 0.000 0.525 142 G N 0.239 109.005 108.800 -0.057 0.000 2.707 142 G HA2 -0.145 4.325 3.960 0.850 0.000 0.686 142 G HA3 -0.145 4.325 3.960 0.850 0.000 0.686 142 G C -1.442 173.427 174.900 -0.051 0.000 1.315 142 G CA -0.959 44.131 45.100 -0.016 0.000 0.832 142 G HN 0.667 nan 8.290 nan 0.000 0.573 143 W N 0.753 122.139 121.300 0.142 0.000 2.313 143 W HA 0.577 5.749 4.660 0.854 0.000 0.328 143 W C 0.920 177.495 176.519 0.093 0.000 1.197 143 W CA -0.606 56.807 57.345 0.113 0.000 1.235 143 W CB 0.766 30.271 29.460 0.076 0.000 1.158 143 W HN 0.508 nan 8.180 nan 0.000 0.578 144 E N 1.267 121.677 120.200 0.351 0.000 2.392 144 E HA 0.274 5.134 4.350 0.850 0.000 0.259 144 E C 0.191 176.880 176.600 0.148 0.000 1.108 144 E CA -0.148 56.380 56.400 0.213 0.000 0.916 144 E CB 0.612 30.401 29.700 0.149 0.000 0.989 144 E HN 0.495 nan 8.360 nan 0.000 0.432 145 A N 1.858 124.728 122.820 0.084 0.000 2.483 145 A HA 0.265 5.095 4.320 0.850 0.000 0.238 145 A C 0.403 177.966 177.584 -0.035 0.000 1.070 145 A CA 0.260 52.306 52.037 0.016 0.000 0.770 145 A CB 0.105 19.111 19.000 0.010 0.000 1.008 145 A HN 0.601 nan 8.150 nan 0.000 0.497 146 S N 0.037 115.677 115.700 -0.099 0.000 2.697 146 S HA 0.859 5.839 4.470 0.850 0.000 0.289 146 S C -0.608 173.906 174.600 -0.144 0.000 1.149 146 S CA -0.503 57.612 58.200 -0.142 0.000 0.850 146 S CB 1.885 64.933 63.200 -0.254 0.000 1.151 146 S HN 0.837 nan 8.310 nan 0.000 0.491 147 T N 1.187 115.661 114.554 -0.133 0.000 2.949 147 T HA 0.431 5.291 4.350 0.850 0.000 0.300 147 T C -1.213 173.443 174.700 -0.073 0.000 0.988 147 T CA -0.480 61.562 62.100 -0.095 0.000 0.993 147 T CB 1.353 70.176 68.868 -0.075 0.000 0.984 147 T HN 0.735 nan 8.240 nan 0.000 0.442 148 E N 2.545 122.675 120.200 -0.116 0.000 2.249 148 E HA 0.352 5.212 4.350 0.850 0.000 0.280 148 E C -0.235 176.239 176.600 -0.210 0.000 1.016 148 E CA -0.902 55.392 56.400 -0.176 0.000 0.830 148 E CB 0.766 30.320 29.700 -0.243 0.000 1.081 148 E HN 0.265 nan 8.360 nan 0.000 0.395 149 R N 5.248 125.581 120.500 -0.278 0.000 2.229 149 R HA 0.299 5.149 4.340 0.850 0.000 0.332 149 R C -1.564 174.419 176.300 -0.528 0.000 0.989 149 R CA -0.522 55.223 56.100 -0.592 0.000 0.842 149 R CB -0.131 29.970 30.300 -0.331 0.000 1.119 149 R HN 0.464 nan 8.270 nan 0.000 0.456 150 L N 5.802 126.580 121.223 -0.741 0.000 2.333 150 L HA 0.635 5.486 4.340 0.850 0.000 0.269 150 L C -0.793 175.845 176.870 -0.386 0.000 1.010 150 L CA -0.891 53.619 54.840 -0.550 0.000 0.818 150 L CB 1.566 43.221 42.059 -0.674 0.000 1.306 150 L HN 0.613 nan 8.230 nan 0.000 0.430 151 Y N -0.251 119.885 120.300 -0.274 0.000 2.604 151 Y HA 0.722 5.777 4.550 0.841 0.000 0.331 151 Y C -3.129 172.728 175.900 -0.071 0.000 1.158 151 Y CA -2.483 55.542 58.100 -0.125 0.000 1.056 151 Y CB 1.021 39.440 38.460 -0.069 0.000 1.330 151 Y HN 0.328 nan 8.280 nan 0.000 0.457 152 P HA 0.416 nan 4.420 nan 0.000 0.279 152 P C -1.233 176.102 177.300 0.058 0.000 1.239 152 P CA -0.244 62.819 63.100 -0.062 0.000 0.789 152 P CB 2.121 33.804 31.700 -0.028 0.000 0.933 153 R N 2.072 122.559 120.500 -0.022 0.000 2.579 153 R HA 0.212 5.062 4.340 0.850 0.000 0.260 153 R C -0.888 175.412 176.300 0.001 0.000 1.103 153 R CA -0.330 55.801 56.100 0.052 0.000 0.942 153 R CB 0.772 31.170 30.300 0.164 0.000 1.251 153 R HN 0.396 nan 8.270 nan 0.000 0.450 154 D N 2.447 122.856 120.400 0.015 0.000 2.837 154 D HA -0.168 4.982 4.640 0.850 0.000 0.230 154 D C 0.690 176.990 176.300 -0.001 0.000 1.152 154 D CA 2.597 56.601 54.000 0.007 0.000 0.736 154 D CB -0.931 39.874 40.800 0.007 0.000 1.084 154 D HN 1.079 nan 8.370 nan 0.000 0.429 155 G N -2.408 106.386 108.800 -0.009 0.000 2.159 155 G HA2 -0.157 4.313 3.960 0.850 0.000 0.256 155 G HA3 -0.157 4.313 3.960 0.850 0.000 0.256 155 G C 0.507 175.401 174.900 -0.011 0.000 0.977 155 G CA 1.042 46.142 45.100 -0.001 0.000 0.652 155 G HN 1.485 nan 8.290 nan 0.000 0.531 156 V N -3.066 116.808 119.914 -0.067 0.000 3.156 156 V HA 0.929 5.559 4.120 0.850 0.000 0.311 156 V C -0.013 175.900 176.094 -0.303 0.000 1.208 156 V CA -1.354 60.875 62.300 -0.119 0.000 1.063 156 V CB 1.982 33.805 31.823 0.000 0.000 1.098 156 V HN 0.883 nan 8.190 nan 0.000 0.452 157 L N 1.743 122.729 121.223 -0.394 0.000 2.295 157 L HA 0.671 5.521 4.340 0.850 0.000 0.285 157 L C -0.168 176.575 176.870 -0.212 0.000 1.035 157 L CA 0.056 54.678 54.840 -0.363 0.000 0.806 157 L CB 0.814 42.611 42.059 -0.437 0.000 1.214 157 L HN 0.855 nan 8.230 nan 0.000 0.426 158 K N 3.512 123.628 120.400 -0.474 0.000 2.328 158 K HA 0.887 5.717 4.320 0.850 0.000 0.246 158 K C -0.690 175.571 176.600 -0.564 0.000 0.955 158 K CA -0.965 54.992 56.287 -0.550 0.000 0.817 158 K CB 2.138 34.207 32.500 -0.719 0.000 1.208 158 K HN 0.789 nan 8.250 nan 0.000 0.432 159 G N 1.219 109.836 108.800 -0.304 0.000 2.696 159 G HA2 0.527 4.997 3.960 0.850 0.000 0.295 159 G HA3 0.527 4.997 3.960 0.850 0.000 0.295 159 G C -1.542 173.282 174.900 -0.125 0.000 1.398 159 G CA -0.468 44.510 45.100 -0.202 0.000 0.920 159 G HN 0.432 nan 8.290 nan 0.000 0.492 160 E N -0.434 119.703 120.200 -0.106 0.000 2.343 160 E HA 0.716 5.576 4.350 0.850 0.000 0.270 160 E C -0.586 175.903 176.600 -0.186 0.000 0.895 160 E CA -0.562 55.764 56.400 -0.122 0.000 0.767 160 E CB 2.822 32.458 29.700 -0.107 0.000 1.248 160 E HN 0.518 nan 8.360 nan 0.000 0.440 161 I N 0.492 120.922 120.570 -0.233 0.000 2.686 161 I HA 0.357 5.037 4.170 0.850 0.000 0.295 161 I C -0.862 175.039 176.117 -0.359 0.000 1.114 161 I CA -0.935 60.191 61.300 -0.290 0.000 1.038 161 I CB 1.951 39.717 38.000 -0.389 0.000 1.238 161 I HN 0.463 nan 8.210 nan 0.000 0.420 162 H N 4.727 123.726 119.070 -0.118 0.000 2.820 162 H HA 0.379 5.444 4.556 0.848 0.000 0.278 162 H C -0.629 174.617 175.328 -0.136 0.000 1.142 162 H CA -0.231 55.759 56.048 -0.097 0.000 1.346 162 H CB 0.770 30.494 29.762 -0.064 0.000 1.438 162 H HN 0.359 nan 8.280 nan 0.000 0.473 163 K N 1.654 122.017 120.400 -0.063 0.000 2.245 163 K HA 0.862 5.692 4.320 0.850 0.000 0.234 163 K C -0.832 175.857 176.600 0.149 0.000 1.021 163 K CA -1.135 55.112 56.287 -0.067 0.000 0.898 163 K CB 1.888 34.133 32.500 -0.424 0.000 1.163 163 K HN 0.534 nan 8.250 nan 0.000 0.459 164 A N 1.512 124.519 122.820 0.312 0.000 2.488 164 A HA 0.453 5.283 4.320 0.850 0.000 0.295 164 A C -1.492 176.285 177.584 0.321 0.000 1.045 164 A CA -0.718 51.476 52.037 0.262 0.000 0.703 164 A CB 0.707 19.761 19.000 0.090 0.000 1.271 164 A HN 0.552 nan 8.150 nan 0.000 0.400 165 L N 2.285 123.583 121.223 0.127 0.000 2.307 165 L HA 0.397 5.247 4.340 0.850 0.000 0.282 165 L C 0.348 177.291 176.870 0.121 0.000 1.051 165 L CA -0.545 54.261 54.840 -0.056 0.000 0.804 165 L CB 1.565 43.495 42.059 -0.216 0.000 1.197 165 L HN 0.700 nan 8.230 nan 0.000 0.431 166 K N 3.664 124.097 120.400 0.054 0.000 2.326 166 K HA 0.390 5.220 4.320 0.850 0.000 0.275 166 K C -0.807 175.758 176.600 -0.058 0.000 1.018 166 K CA -0.215 56.049 56.287 -0.039 0.000 0.962 166 K CB 0.783 33.267 32.500 -0.026 0.000 0.953 166 K HN 0.416 nan 8.250 nan 0.000 0.475 167 L N 3.681 124.848 121.223 -0.093 0.000 2.309 167 L HA 0.196 5.046 4.340 0.850 0.000 0.282 167 L C 1.289 178.120 176.870 -0.065 0.000 1.036 167 L CA -0.426 54.374 54.840 -0.065 0.000 0.806 167 L CB 1.345 43.373 42.059 -0.052 0.000 1.220 167 L HN 0.612 nan 8.230 nan 0.000 0.429 168 K N 0.801 121.169 120.400 -0.052 0.000 2.160 168 K HA -0.150 4.680 4.320 0.850 0.000 0.206 168 K C 0.235 176.815 176.600 -0.035 0.000 1.047 168 K CA 1.235 57.500 56.287 -0.037 0.000 0.930 168 K CB 0.114 32.596 32.500 -0.031 0.000 0.720 168 K HN 0.573 nan 8.250 nan 0.000 0.450 169 D N -0.441 119.936 120.400 -0.039 0.000 2.368 169 D HA 0.153 5.303 4.640 0.850 0.000 0.218 169 D C 0.100 176.380 176.300 -0.034 0.000 1.112 169 D CA 0.327 54.308 54.000 -0.031 0.000 0.834 169 D CB 0.916 41.700 40.800 -0.027 0.000 0.953 169 D HN 0.303 nan 8.370 nan 0.000 0.505 170 G N -0.649 108.121 108.800 -0.051 0.000 2.640 170 G HA2 0.438 4.908 3.960 0.850 0.000 0.686 170 G HA3 0.438 4.908 3.960 0.850 0.000 0.686 170 G C 0.227 175.079 174.900 -0.080 0.000 1.229 170 G CA -0.436 44.627 45.100 -0.063 0.000 0.796 170 G HN 0.590 nan 8.290 nan 0.000 0.654 171 G N 0.670 109.387 108.800 -0.138 0.000 2.725 171 G HA2 0.335 4.805 3.960 0.850 0.000 0.220 171 G HA3 0.335 4.805 3.960 0.850 0.000 0.220 171 G C -0.457 174.268 174.900 -0.293 0.000 1.357 171 G CA 0.581 45.596 45.100 -0.141 0.000 0.866 171 G HN 2.066 nan 8.290 nan 0.000 0.548 172 H N -1.802 117.317 119.070 0.082 0.000 2.821 172 H HA 0.618 5.685 4.556 0.852 0.000 0.373 172 H C -1.128 174.314 175.328 0.190 0.000 1.165 172 H CA -0.439 55.676 56.048 0.112 0.000 1.154 172 H CB 1.935 31.751 29.762 0.091 0.000 1.765 172 H HN 0.707 nan 8.280 nan 0.000 0.549 173 Y N 2.730 123.140 120.300 0.183 0.000 2.328 173 Y HA 0.411 5.472 4.550 0.852 0.000 0.333 173 Y C -1.543 174.474 175.900 0.194 0.000 0.958 173 Y CA -1.120 57.076 58.100 0.159 0.000 1.167 173 Y CB 0.346 38.877 38.460 0.119 0.000 1.151 173 Y HN 0.473 nan 8.280 nan 0.000 0.470 174 L N 6.561 127.742 121.223 -0.070 0.000 2.357 174 L HA 0.769 5.619 4.340 0.850 0.000 0.273 174 L C -0.846 175.892 176.870 -0.221 0.000 1.080 174 L CA -1.172 53.622 54.840 -0.076 0.000 0.803 174 L CB 1.429 43.494 42.059 0.011 0.000 1.174 174 L HN 0.346 nan 8.230 nan 0.000 0.443 175 V N 1.252 121.102 119.914 -0.106 0.000 2.711 175 V HA 0.281 4.911 4.120 0.850 0.000 0.304 175 V C -0.537 175.545 176.094 -0.020 0.000 1.097 175 V CA -0.700 61.476 62.300 -0.206 0.000 0.906 175 V CB 1.893 33.571 31.823 -0.241 0.000 1.015 175 V HN 0.770 nan 8.190 nan 0.000 0.427 176 E N 3.444 123.611 120.200 -0.054 0.000 2.197 176 E HA 0.551 5.411 4.350 0.850 0.000 0.281 176 E C -1.729 174.906 176.600 0.058 0.000 0.995 176 E CA -0.532 55.859 56.400 -0.015 0.000 0.808 176 E CB 1.035 30.706 29.700 -0.048 0.000 1.093 176 E HN 0.461 nan 8.360 nan 0.000 0.394 177 F N 3.088 122.878 119.950 -0.266 0.000 2.443 177 F HA 0.403 5.442 4.527 0.852 0.000 0.335 177 F C 0.135 175.801 175.800 -0.222 0.000 1.104 177 F CA -0.901 56.952 58.000 -0.246 0.000 1.013 177 F CB 1.548 40.387 39.000 -0.268 0.000 1.136 177 F HN 0.247 nan 8.300 nan 0.000 0.470 178 K N 2.460 122.825 120.400 -0.058 0.000 2.450 178 K HA 0.626 5.456 4.320 0.850 0.000 0.257 178 K C -0.950 175.568 176.600 -0.136 0.000 0.953 178 K CA -0.574 55.658 56.287 -0.091 0.000 0.844 178 K CB 2.044 34.492 32.500 -0.088 0.000 1.103 178 K HN 0.498 nan 8.250 nan 0.000 0.429 179 S N 2.280 117.861 115.700 -0.199 0.000 2.566 179 S HA 0.629 5.609 4.470 0.850 0.000 0.298 179 S C -0.664 173.642 174.600 -0.489 0.000 1.083 179 S CA -0.795 57.187 58.200 -0.363 0.000 0.978 179 S CB 1.041 63.922 63.200 -0.532 0.000 1.073 179 S HN 0.383 nan 8.310 nan 0.000 0.491 180 I N 2.039 122.298 120.570 -0.517 0.000 2.478 180 I HA 0.362 5.042 4.170 0.850 0.000 0.287 180 I C -1.557 174.363 176.117 -0.329 0.000 1.042 180 I CA -0.370 60.707 61.300 -0.371 0.000 1.067 180 I CB 1.086 38.990 38.000 -0.160 0.000 1.233 180 I HN 0.544 nan 8.210 nan 0.000 0.431 181 Y N 6.140 126.486 120.300 0.077 0.000 2.331 181 Y HA 0.694 5.755 4.550 0.851 0.000 0.338 181 Y C -0.058 176.021 175.900 0.299 0.000 0.976 181 Y CA -0.732 57.508 58.100 0.233 0.000 1.137 181 Y CB 1.548 40.080 38.460 0.121 0.000 1.172 181 Y HN 0.380 nan 8.280 nan 0.000 0.478 182 M N 3.758 123.628 119.600 0.449 0.000 1.999 182 M HA 0.514 5.504 4.480 0.850 0.000 0.299 182 M C -0.282 176.164 176.300 0.244 0.000 0.900 182 M CA -0.610 54.875 55.300 0.308 0.000 0.904 182 M CB 1.292 33.989 32.600 0.162 0.000 1.477 182 M HN 0.760 nan 8.290 nan 0.000 0.403 183 A N 2.471 125.367 122.820 0.127 0.000 2.483 183 A HA 0.180 5.010 4.320 0.850 0.000 0.238 183 A C 0.841 178.402 177.584 -0.038 0.000 1.070 183 A CA 0.077 52.033 52.037 -0.136 0.000 0.770 183 A CB 0.407 19.093 19.000 -0.522 0.000 1.008 183 A HN 0.913 nan 8.150 nan 0.000 0.497 184 K N 0.364 120.720 120.400 -0.073 0.000 2.365 184 K HA -0.050 4.780 4.320 0.850 0.000 0.199 184 K C 0.872 177.446 176.600 -0.043 0.000 1.045 184 K CA 1.121 57.379 56.287 -0.048 0.000 0.962 184 K CB 0.054 32.517 32.500 -0.062 0.000 0.759 184 K HN 0.695 nan 8.250 nan 0.000 0.469 185 K N 0.869 121.229 120.400 -0.066 0.000 2.400 185 K HA 0.242 5.072 4.320 0.850 0.000 0.246 185 K C -2.934 173.647 176.600 -0.032 0.000 0.995 185 K CA -1.920 54.343 56.287 -0.041 0.000 0.840 185 K CB 1.438 33.912 32.500 -0.043 0.000 1.293 185 K HN -0.294 nan 8.250 nan 0.000 0.445 186 P HA 0.120 nan 4.420 nan 0.000 0.220 186 P C 0.040 177.372 177.300 0.054 0.000 1.806 186 P CA -0.360 62.767 63.100 0.045 0.000 0.976 186 P CB 0.101 31.822 31.700 0.036 0.000 1.952 187 V N 1.348 121.278 119.914 0.028 0.000 3.051 187 V HA -0.006 4.624 4.120 0.850 0.000 0.306 187 V C 1.195 177.381 176.094 0.153 0.000 1.083 187 V CA -0.137 62.172 62.300 0.015 0.000 1.104 187 V CB 0.724 32.453 31.823 -0.157 0.000 1.027 187 V HN 0.372 nan 8.190 nan 0.000 0.483 188 Q N 2.193 122.056 119.800 0.104 0.000 2.361 188 Q HA 0.258 5.108 4.340 0.850 0.000 0.276 188 Q C -0.936 175.145 176.000 0.136 0.000 1.022 188 Q CA 0.000 55.859 55.803 0.092 0.000 0.898 188 Q CB 0.526 29.286 28.738 0.036 0.000 1.246 188 Q HN 0.554 nan 8.270 nan 0.000 0.410 189 L N 6.197 127.437 121.223 0.029 0.000 2.360 189 L HA 0.561 5.411 4.340 0.850 0.000 0.271 189 L C -1.844 174.979 176.870 -0.079 0.000 1.057 189 L CA -2.061 52.722 54.840 -0.094 0.000 0.803 189 L CB 1.167 43.123 42.059 -0.171 0.000 1.207 189 L HN 0.711 nan 8.230 nan 0.000 0.445 190 P HA 0.209 nan 4.420 nan 0.000 0.279 190 P C -0.311 176.980 177.300 -0.016 0.000 1.282 190 P CA -0.346 62.685 63.100 -0.114 0.000 0.788 190 P CB 0.816 32.356 31.700 -0.266 0.000 1.139 191 G N -1.209 107.615 108.800 0.041 0.000 2.531 191 G HA2 0.186 4.656 3.960 0.850 0.000 0.253 191 G HA3 0.186 4.656 3.960 0.850 0.000 0.253 191 G C -1.102 173.956 174.900 0.264 0.000 1.439 191 G CA -0.545 44.644 45.100 0.149 0.000 1.056 191 G HN 0.481 nan 8.290 nan 0.000 0.555 192 Y N 1.124 121.525 120.300 0.167 0.000 2.496 192 Y HA 0.445 5.484 4.550 0.815 0.000 0.334 192 Y C 0.016 176.050 175.900 0.224 0.000 1.080 192 Y CA 0.128 58.320 58.100 0.154 0.000 1.355 192 Y CB -0.118 38.399 38.460 0.094 0.000 1.193 192 Y HN 0.519 nan 8.280 nan 0.000 0.523 193 Y N 2.934 123.071 120.300 -0.272 0.000 2.764 193 Y HA 0.649 5.686 4.550 0.813 0.000 0.331 193 Y C -2.393 173.204 175.900 -0.505 0.000 1.280 193 Y CA -1.912 56.091 58.100 -0.162 0.000 1.065 193 Y CB 1.158 39.581 38.460 -0.060 0.000 1.319 193 Y HN 0.355 nan 8.280 nan 0.000 0.453 194 Y N 0.433 120.572 120.300 -0.269 0.000 2.499 194 Y HA 0.688 5.715 4.550 0.794 0.000 0.347 194 Y C -1.007 174.656 175.900 -0.394 0.000 0.987 194 Y CA -1.250 56.638 58.100 -0.352 0.000 1.044 194 Y CB 2.589 40.956 38.460 -0.155 0.000 1.245 194 Y HN 0.547 nan 8.280 nan 0.000 0.461 195 V N 3.372 123.136 119.914 -0.251 0.000 2.443 195 V HA 0.292 4.922 4.120 0.850 0.000 0.293 195 V C -0.961 175.037 176.094 -0.160 0.000 1.021 195 V CA -0.976 61.185 62.300 -0.232 0.000 0.848 195 V CB 1.506 33.142 31.823 -0.313 0.000 0.998 195 V HN 0.682 nan 8.190 nan 0.000 0.424 196 D N 3.008 123.329 120.400 -0.132 0.000 2.256 196 D HA 0.620 5.770 4.640 0.850 0.000 0.250 196 D C -0.196 176.017 176.300 -0.144 0.000 1.093 196 D CA 0.157 54.082 54.000 -0.125 0.000 0.882 196 D CB 1.881 42.622 40.800 -0.098 0.000 1.185 196 D HN 0.526 nan 8.370 nan 0.000 0.437 197 S N 1.239 116.849 115.700 -0.150 0.000 2.588 197 S HA 0.578 5.558 4.470 0.850 0.000 0.275 197 S C -0.595 173.933 174.600 -0.120 0.000 1.130 197 S CA -0.954 57.150 58.200 -0.160 0.000 0.855 197 S CB 2.704 65.781 63.200 -0.205 0.000 1.116 197 S HN 0.366 nan 8.310 nan 0.000 0.472 198 K N 1.874 122.215 120.400 -0.098 0.000 2.615 198 K HA 0.496 5.326 4.320 0.850 0.000 0.249 198 K C -2.008 174.593 176.600 0.001 0.000 0.977 198 K CA -0.443 55.831 56.287 -0.021 0.000 0.833 198 K CB 1.195 33.712 32.500 0.028 0.000 1.208 198 K HN 0.663 nan 8.250 nan 0.000 0.443 199 L N 4.414 125.670 121.223 0.056 0.000 2.305 199 L HA 0.520 5.370 4.340 0.850 0.000 0.284 199 L C -1.347 175.670 176.870 0.244 0.000 1.013 199 L CA -0.440 54.472 54.840 0.121 0.000 0.819 199 L CB 1.094 43.211 42.059 0.097 0.000 1.227 199 L HN 0.673 nan 8.230 nan 0.000 0.417 200 D N 6.131 126.694 120.400 0.273 0.000 2.362 200 D HA 0.356 5.507 4.640 0.850 0.000 0.247 200 D C -0.316 176.161 176.300 0.295 0.000 1.050 200 D CA -0.376 53.793 54.000 0.282 0.000 0.839 200 D CB 2.810 43.771 40.800 0.269 0.000 1.283 200 D HN 0.278 nan 8.370 nan 0.000 0.477 201 I N 2.138 122.877 120.570 0.283 0.000 2.379 201 I HA 0.022 4.702 4.170 0.850 0.000 0.290 201 I C 1.818 178.056 176.117 0.201 0.000 1.063 201 I CA 0.093 61.552 61.300 0.264 0.000 1.351 201 I CB 0.481 38.650 38.000 0.281 0.000 1.410 201 I HN 0.414 nan 8.210 nan 0.000 0.505 202 T N 0.917 115.568 114.554 0.162 0.000 3.014 202 T HA 0.129 4.989 4.350 0.850 0.000 0.250 202 T C 0.721 175.445 174.700 0.040 0.000 1.060 202 T CA -0.138 62.022 62.100 0.101 0.000 1.040 202 T CB 0.389 69.311 68.868 0.091 0.000 0.971 202 T HN 0.477 nan 8.240 nan 0.000 0.497 203 S N 0.743 116.458 115.700 0.026 0.000 2.535 203 S HA 0.588 5.569 4.470 0.850 0.000 0.272 203 S C -1.827 172.711 174.600 -0.102 0.000 1.149 203 S CA -0.825 57.329 58.200 -0.077 0.000 0.888 203 S CB 1.244 64.393 63.200 -0.086 0.000 1.110 203 S HN 0.876 nan 8.310 nan 0.000 0.463 204 H N 0.518 119.416 119.070 -0.287 0.000 3.037 204 H HA 0.640 5.706 4.556 0.850 0.000 0.336 204 H C -0.794 174.276 175.328 -0.430 0.000 1.323 204 H CA -1.059 54.702 56.048 -0.479 0.000 1.159 204 H CB 0.211 29.457 29.762 -0.860 0.000 1.882 204 H HN 0.556 nan 8.280 nan 0.000 0.535 205 N N 0.353 118.853 118.700 -0.332 0.000 2.413 205 N HA 0.049 5.300 4.740 0.850 0.000 0.266 205 N C 0.877 176.276 175.510 -0.186 0.000 1.238 205 N CA -0.532 52.364 53.050 -0.257 0.000 0.972 205 N CB 0.635 39.017 38.487 -0.175 0.000 1.210 205 N HN 0.856 nan 8.380 nan 0.000 0.547 206 E N -0.447 119.685 120.200 -0.113 0.000 2.118 206 E HA -0.230 4.630 4.350 0.850 0.000 0.195 206 E C -0.104 176.515 176.600 0.033 0.000 0.992 206 E CA 1.594 57.982 56.400 -0.021 0.000 0.804 206 E CB -0.176 29.516 29.700 -0.014 0.000 0.741 206 E HN 0.809 nan 8.360 nan 0.000 0.458 207 D N -2.008 118.392 120.400 -0.000 0.000 2.342 207 D HA -0.091 5.059 4.640 0.850 0.000 0.221 207 D C -0.259 176.116 176.300 0.125 0.000 1.101 207 D CA -0.488 53.552 54.000 0.067 0.000 0.837 207 D CB -0.823 39.983 40.800 0.010 0.000 0.938 207 D HN 0.108 nan 8.370 nan 0.000 0.508 208 Y N 0.113 120.335 120.300 -0.131 0.000 3.389 208 Y HA -0.280 4.780 4.550 0.850 0.000 0.213 208 Y C 1.384 177.132 175.900 -0.253 0.000 1.272 208 Y CA 0.938 58.869 58.100 -0.281 0.000 1.444 208 Y CB -2.589 35.706 38.460 -0.276 0.000 1.445 208 Y HN 0.319 nan 8.280 nan 0.000 0.583 209 T N -3.301 111.199 114.554 -0.091 0.000 3.060 209 T HA 0.437 5.297 4.350 0.850 0.000 0.249 209 T C 0.385 175.024 174.700 -0.101 0.000 1.079 209 T CA 0.286 62.357 62.100 -0.048 0.000 1.013 209 T CB 0.568 69.429 68.868 -0.011 0.000 0.975 209 T HN 0.306 nan 8.240 nan 0.000 0.518 210 I N 1.605 122.058 120.570 -0.196 0.000 2.500 210 I HA 0.570 5.250 4.170 0.850 0.000 0.286 210 I C -1.380 174.549 176.117 -0.314 0.000 1.063 210 I CA -1.187 59.990 61.300 -0.205 0.000 1.062 210 I CB 2.517 40.430 38.000 -0.145 0.000 1.223 210 I HN -0.116 nan 8.210 nan 0.000 0.435 211 V N 4.819 124.531 119.914 -0.338 0.000 2.888 211 V HA 0.458 5.088 4.120 0.850 0.000 0.309 211 V C -0.724 175.275 176.094 -0.159 0.000 1.114 211 V CA -0.648 61.425 62.300 -0.377 0.000 0.940 211 V CB 2.558 33.874 31.823 -0.845 0.000 1.021 211 V HN 0.754 nan 8.190 nan 0.000 0.426 212 E N 2.468 122.628 120.200 -0.067 0.000 2.222 212 E HA 0.671 5.531 4.350 0.850 0.000 0.267 212 E C -1.350 175.323 176.600 0.123 0.000 0.884 212 E CA -0.560 55.856 56.400 0.027 0.000 0.764 212 E CB 2.099 31.805 29.700 0.009 0.000 1.169 212 E HN 0.762 nan 8.360 nan 0.000 0.413 213 Q N 2.102 122.016 119.800 0.189 0.000 2.451 213 Q HA 0.414 5.264 4.340 0.850 0.000 0.281 213 Q C -1.626 174.550 176.000 0.294 0.000 1.099 213 Q CA -1.037 54.927 55.803 0.269 0.000 0.806 213 Q CB 2.647 31.592 28.738 0.344 0.000 1.419 213 Q HN 0.554 nan 8.270 nan 0.000 0.427 214 Y N 0.079 120.473 120.300 0.157 0.000 2.492 214 Y HA 0.442 5.503 4.550 0.851 0.000 0.346 214 Y C -1.495 174.473 175.900 0.114 0.000 0.997 214 Y CA -0.570 57.607 58.100 0.128 0.000 1.025 214 Y CB 2.065 40.594 38.460 0.115 0.000 1.263 214 Y HN 0.680 nan 8.280 nan 0.000 0.454 215 E N 5.917 125.691 120.200 -0.711 0.000 2.256 215 E HA 0.350 5.210 4.350 0.850 0.000 0.268 215 E C -1.613 174.479 176.600 -0.847 0.000 0.877 215 E CA -1.053 55.017 56.400 -0.550 0.000 0.757 215 E CB 1.577 31.127 29.700 -0.249 0.000 1.183 215 E HN 0.805 nan 8.360 nan 0.000 0.418 216 R N 2.521 122.670 120.500 -0.585 0.000 2.346 216 R HA 0.427 5.277 4.340 0.850 0.000 0.311 216 R C -1.358 174.757 176.300 -0.309 0.000 0.983 216 R CA -0.108 55.680 56.100 -0.520 0.000 0.880 216 R CB 1.762 31.837 30.300 -0.375 0.000 1.100 216 R HN 0.461 nan 8.270 nan 0.000 0.453 217 T N 3.137 117.538 114.554 -0.256 0.000 3.172 217 T HA 0.311 5.171 4.350 0.850 0.000 0.320 217 T C -1.823 172.791 174.700 -0.143 0.000 1.085 217 T CA -0.632 61.359 62.100 -0.181 0.000 1.052 217 T CB 1.047 69.809 68.868 -0.175 0.000 1.107 217 T HN 0.736 nan 8.240 nan 0.000 0.458 218 E N 2.256 122.370 120.200 -0.143 0.000 2.290 218 E HA 0.552 5.412 4.350 0.850 0.000 0.274 218 E C -0.283 176.213 176.600 -0.173 0.000 0.889 218 E CA -1.246 55.073 56.400 -0.135 0.000 0.760 218 E CB 2.072 31.729 29.700 -0.072 0.000 1.206 218 E HN 0.724 nan 8.360 nan 0.000 0.419 219 G N 2.003 110.639 108.800 -0.273 0.000 2.451 219 G HA2 0.704 5.174 3.960 0.850 0.000 0.303 219 G HA3 0.704 5.174 3.960 0.850 0.000 0.303 219 G C -0.414 174.434 174.900 -0.085 0.000 1.166 219 G CA -0.403 44.575 45.100 -0.203 0.000 0.884 219 G HN 0.566 nan 8.290 nan 0.000 0.514 220 R N -0.341 120.189 120.500 0.049 0.000 2.728 220 R HA 0.301 5.151 4.340 0.850 0.000 0.274 220 R C -1.239 175.110 176.300 0.083 0.000 1.032 220 R CA -1.050 55.052 56.100 0.004 0.000 0.866 220 R CB 0.747 31.061 30.300 0.023 0.000 1.263 220 R HN 0.509 nan 8.270 nan 0.000 0.475 221 H N 0.743 119.941 119.070 0.214 0.000 2.679 221 H HA 0.072 4.748 4.556 0.201 0.000 0.369 221 H C 0.061 175.549 175.328 0.268 0.000 1.178 221 H CA 0.053 56.268 56.048 0.278 0.000 1.419 221 H CB 0.476 30.365 29.762 0.213 0.000 1.458 221 H HN 0.425 nan 8.280 nan 0.000 0.605 222 H N 1.978 121.287 119.070 0.399 0.000 3.092 222 H HA -0.097 4.934 4.556 0.792 0.000 0.332 222 H C 1.010 176.380 175.328 0.071 0.000 1.029 222 H CA 0.277 56.387 56.048 0.103 0.000 1.376 222 H CB 0.644 30.487 29.762 0.136 0.000 1.329 222 H HN 0.506 nan 8.280 nan 0.000 0.598 223 L N 4.453 125.532 121.223 -0.240 0.000 2.456 223 L HA -0.164 4.686 4.340 0.850 0.000 0.224 223 L C 1.642 178.755 176.870 0.404 0.000 1.148 223 L CA 0.323 55.193 54.840 0.050 0.000 0.825 223 L CB -0.294 41.714 42.059 -0.085 0.000 0.937 223 L HN 0.477 nan 8.230 nan 0.000 0.450 224 F N -0.162 120.012 119.950 0.373 0.000 2.743 224 F HA 0.158 5.185 4.527 0.834 0.000 0.297 224 F C 1.363 177.243 175.800 0.133 0.000 1.131 224 F CA -0.312 57.822 58.000 0.223 0.000 1.426 224 F CB -0.607 38.515 39.000 0.203 0.000 1.116 224 F HN -0.082 nan 8.300 nan 0.000 0.583 225 L N 0.000 121.428 121.223 0.341 0.000 2.949 225 L HA 0.000 4.850 4.340 0.850 0.000 0.249 225 L CA 0.000 54.940 54.840 0.167 0.000 0.813 225 L CB 0.000 42.136 42.059 0.129 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502