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 2p5w_1_E DATA FIRST_RESID 0 DATA SEQUENCE MGVTQTPKFQ VLKTGQSMTL QcAQDMNHEY MSWYRQDPGM GLRLIHYSVS DATA SEQUENCE VGMTDQGEVP NGYNVSRSTI EDFPLRLLSA APSQTSVYFc ASSYLGNTGE DATA SEQUENCE LFFGEGSRLT VLEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVCT DPQPLKEQPA LNDSRYALSS RLRVSATFWQ DATA SEQUENCE DPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.281 176.300 -0.031 0.000 1.140 0 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 G N 1.508 110.259 108.800 -0.081 0.000 2.568 1 G HA2 -0.081 3.920 3.960 0.067 0.000 0.222 1 G HA3 -0.081 3.920 3.960 0.067 0.000 0.222 1 G C -1.473 173.388 174.900 -0.066 0.000 1.321 1 G CA -0.419 44.640 45.100 -0.069 0.000 0.893 1 G HN 1.088 nan 8.290 nan 0.000 0.569 2 V N 1.063 120.980 119.914 0.004 0.000 2.407 2 V HA 0.612 4.773 4.120 0.067 0.000 0.278 2 V C 0.465 176.571 176.094 0.019 0.000 1.037 2 V CA 0.296 62.597 62.300 0.001 0.000 0.900 2 V CB 1.305 33.149 31.823 0.035 0.000 0.983 2 V HN 0.909 nan 8.190 nan 0.000 0.459 3 T N 5.946 120.503 114.554 0.004 0.000 2.809 3 T HA 0.431 4.821 4.350 0.067 0.000 0.296 3 T C -0.396 174.320 174.700 0.028 0.000 1.015 3 T CA -0.443 61.669 62.100 0.020 0.000 0.954 3 T CB 0.866 69.744 68.868 0.016 0.000 0.950 3 T HN 0.683 nan 8.240 nan 0.000 0.450 4 Q N 1.987 121.811 119.800 0.040 0.000 2.274 4 Q HA 0.694 5.075 4.340 0.067 0.000 0.260 4 Q C -0.266 175.769 176.000 0.058 0.000 0.974 4 Q CA -0.935 54.911 55.803 0.073 0.000 0.876 4 Q CB 1.938 30.728 28.738 0.087 0.000 1.297 4 Q HN 0.766 nan 8.270 nan 0.000 0.446 5 T N -1.094 113.506 114.554 0.076 0.000 2.956 5 T HA 0.585 4.975 4.350 0.067 0.000 0.312 5 T C -2.864 171.843 174.700 0.012 0.000 1.151 5 T CA -1.852 60.265 62.100 0.028 0.000 1.024 5 T CB 1.945 70.830 68.868 0.028 0.000 1.140 5 T HN 0.274 nan 8.240 nan 0.000 0.473 6 P HA 0.421 nan 4.420 nan 0.000 0.278 6 P C 0.190 177.414 177.300 -0.128 0.000 1.258 6 P CA -0.624 62.445 63.100 -0.050 0.000 0.811 6 P CB 1.180 32.853 31.700 -0.046 0.000 1.063 7 K N -0.013 120.281 120.400 -0.177 0.000 2.228 7 K HA 0.161 4.521 4.320 0.067 0.000 0.202 7 K C 0.369 176.464 176.600 -0.843 0.000 1.051 7 K CA 0.963 56.994 56.287 -0.427 0.000 0.960 7 K CB -0.230 32.064 32.500 -0.344 0.000 0.743 7 K HN 0.481 nan 8.250 nan 0.000 0.458 8 F N -0.543 119.149 119.950 -0.431 0.000 2.601 8 F HA 0.378 4.938 4.527 0.056 0.000 0.309 8 F C -0.412 175.197 175.800 -0.319 0.000 1.089 8 F CA -1.135 56.539 58.000 -0.542 0.000 0.940 8 F CB 2.124 40.640 39.000 -0.807 0.000 1.273 8 F HN -0.298 nan 8.300 nan 0.000 0.450 9 Q N 1.264 120.997 119.800 -0.111 0.000 2.403 9 Q HA 0.655 5.035 4.340 0.067 0.000 0.267 9 Q C -2.311 173.720 176.000 0.052 0.000 0.991 9 Q CA -0.501 55.288 55.803 -0.023 0.000 0.906 9 Q CB 2.409 31.111 28.738 -0.060 0.000 1.422 9 Q HN 0.476 nan 8.270 nan 0.000 0.400 10 V N 4.909 124.868 119.914 0.075 0.000 2.417 10 V HA 0.618 4.778 4.120 0.067 0.000 0.291 10 V C -0.470 175.671 176.094 0.079 0.000 1.024 10 V CA -0.499 61.868 62.300 0.111 0.000 0.861 10 V CB 1.317 33.212 31.823 0.119 0.000 0.985 10 V HN 0.761 nan 8.190 nan 0.000 0.436 11 L N 3.486 124.758 121.223 0.082 0.000 2.323 11 L HA 0.678 5.059 4.340 0.067 0.000 0.265 11 L C -0.369 176.546 176.870 0.075 0.000 1.012 11 L CA -1.058 53.817 54.840 0.058 0.000 0.820 11 L CB 2.278 44.353 42.059 0.027 0.000 1.334 11 L HN 0.463 nan 8.230 nan 0.000 0.427 12 K N 0.498 120.934 120.400 0.060 0.000 2.118 12 K HA 0.313 4.673 4.320 0.067 0.000 0.267 12 K C -0.530 176.096 176.600 0.043 0.000 0.991 12 K CA -0.257 56.067 56.287 0.062 0.000 0.916 12 K CB 1.379 33.912 32.500 0.055 0.000 1.041 12 K HN 0.489 nan 8.250 nan 0.000 0.455 13 T N 2.787 117.369 114.554 0.045 0.000 2.871 13 T HA 0.288 4.678 4.350 0.067 0.000 0.296 13 T C 1.027 175.735 174.700 0.014 0.000 0.998 13 T CA 1.463 63.581 62.100 0.030 0.000 1.162 13 T CB 0.021 68.908 68.868 0.032 0.000 0.947 13 T HN 0.801 nan 8.240 nan 0.000 0.536 14 G N 2.961 111.760 108.800 -0.000 0.000 2.213 14 G HA2 -0.205 3.796 3.960 0.067 0.000 0.236 14 G HA3 -0.205 3.796 3.960 0.067 0.000 0.236 14 G C 0.117 175.007 174.900 -0.017 0.000 0.991 14 G CA -0.254 44.839 45.100 -0.011 0.000 0.629 14 G HN 0.687 nan 8.290 nan 0.000 0.517 15 Q N 1.002 120.794 119.800 -0.012 0.000 2.417 15 Q HA 0.525 4.906 4.340 0.067 0.000 0.241 15 Q C 0.658 176.634 176.000 -0.039 0.000 1.008 15 Q CA 0.467 56.259 55.803 -0.019 0.000 0.901 15 Q CB 1.102 29.834 28.738 -0.010 0.000 1.259 15 Q HN 0.646 nan 8.270 nan 0.000 0.489 16 S N 0.902 116.574 115.700 -0.046 0.000 2.651 16 S HA 0.768 5.279 4.470 0.067 0.000 0.291 16 S C -0.583 173.974 174.600 -0.072 0.000 1.141 16 S CA -0.821 57.340 58.200 -0.065 0.000 1.027 16 S CB 1.528 64.691 63.200 -0.061 0.000 1.043 16 S HN 0.579 nan 8.310 nan 0.000 0.530 17 M N 1.453 120.994 119.600 -0.099 0.000 2.414 17 M HA 0.488 5.008 4.480 0.067 0.000 0.287 17 M C -1.840 174.367 176.300 -0.154 0.000 1.181 17 M CA 0.003 55.235 55.300 -0.115 0.000 0.933 17 M CB 2.026 34.550 32.600 -0.126 0.000 1.732 17 M HN 0.748 nan 8.290 nan 0.000 0.486 18 T N 5.130 119.597 114.554 -0.145 0.000 2.792 18 T HA 0.704 5.095 4.350 0.067 0.000 0.280 18 T C -0.719 173.870 174.700 -0.184 0.000 0.990 18 T CA -0.548 61.448 62.100 -0.174 0.000 0.960 18 T CB 0.704 69.499 68.868 -0.121 0.000 0.939 18 T HN 0.640 nan 8.240 nan 0.000 0.439 19 L N 3.359 124.413 121.223 -0.283 0.000 2.307 19 L HA 0.483 4.864 4.340 0.067 0.000 0.282 19 L C 0.309 177.152 176.870 -0.045 0.000 1.051 19 L CA -1.042 53.662 54.840 -0.227 0.000 0.804 19 L CB 1.114 42.892 42.059 -0.469 0.000 1.197 19 L HN 0.382 nan 8.230 nan 0.000 0.431 20 Q N 1.711 121.572 119.800 0.102 0.000 2.226 20 Q HA 0.471 4.852 4.340 0.067 0.000 0.256 20 Q C -0.929 175.251 176.000 0.301 0.000 0.962 20 Q CA -0.380 55.528 55.803 0.175 0.000 0.887 20 Q CB 2.805 31.593 28.738 0.084 0.000 1.282 20 Q HN 0.686 nan 8.270 nan 0.000 0.449 21 c N 0.827 119.580 118.600 0.255 0.000 2.716 21 c HA 0.840 5.450 4.570 0.067 0.000 0.366 21 c C -1.255 172.882 174.090 0.079 0.000 1.073 21 c CA -0.159 56.248 56.329 0.131 0.000 1.260 21 c CB 0.387 42.891 42.510 -0.010 0.000 1.755 21 c HN 0.871 nan 8.230 nan 0.000 0.475 22 A N 4.928 127.764 122.820 0.027 0.000 2.435 22 A HA 0.973 5.333 4.320 0.067 0.000 0.304 22 A C -1.231 176.329 177.584 -0.040 0.000 1.064 22 A CA -0.431 51.608 52.037 0.003 0.000 0.727 22 A CB 1.746 20.751 19.000 0.008 0.000 1.284 22 A HN 1.127 nan 8.150 nan 0.000 0.415 23 Q N 0.027 119.783 119.800 -0.074 0.000 2.377 23 Q HA 0.572 4.952 4.340 0.067 0.000 0.279 23 Q C -1.433 174.465 176.000 -0.170 0.000 1.049 23 Q CA -0.541 55.176 55.803 -0.144 0.000 0.825 23 Q CB 1.683 30.308 28.738 -0.188 0.000 1.401 23 Q HN 0.489 nan 8.270 nan 0.000 0.404 24 D N 1.766 122.044 120.400 -0.204 0.000 2.670 24 D HA 0.209 4.890 4.640 0.067 0.000 0.255 24 D C 0.027 176.187 176.300 -0.233 0.000 1.286 24 D CA -0.199 53.697 54.000 -0.172 0.000 0.830 24 D CB 0.062 40.796 40.800 -0.109 0.000 1.065 24 D HN 0.674 nan 8.370 nan 0.000 0.486 25 M N -0.444 118.908 119.600 -0.412 0.000 2.333 25 M HA 0.215 4.735 4.480 0.067 0.000 0.257 25 M C -0.258 175.819 176.300 -0.372 0.000 1.078 25 M CA -0.168 54.824 55.300 -0.513 0.000 1.005 25 M CB -0.326 31.628 32.600 -1.077 0.000 1.444 25 M HN -0.092 nan 8.290 nan 0.000 0.496 26 N N 0.816 119.366 118.700 -0.250 0.000 2.754 26 N HA -0.178 4.603 4.740 0.067 0.000 0.248 26 N C -0.729 174.770 175.510 -0.018 0.000 1.093 26 N CA 0.085 53.098 53.050 -0.061 0.000 0.699 26 N CB -1.381 37.146 38.487 0.067 0.000 1.016 26 N HN 0.593 nan 8.380 nan 0.000 0.552 27 H N 0.050 118.971 119.070 -0.248 0.000 2.767 27 H HA 0.051 4.647 4.556 0.066 0.000 0.316 27 H C 1.008 176.269 175.328 -0.112 0.000 1.059 27 H CA -0.605 55.247 56.048 -0.326 0.000 1.461 27 H CB 0.985 30.517 29.762 -0.384 0.000 1.475 27 H HN 0.238 nan 8.280 nan 0.000 0.531 28 E N 1.975 122.245 120.200 0.117 0.000 2.106 28 E HA -0.135 4.255 4.350 0.067 0.000 0.192 28 E C -0.347 176.284 176.600 0.051 0.000 0.984 28 E CA 0.748 57.197 56.400 0.083 0.000 0.806 28 E CB 0.115 29.881 29.700 0.111 0.000 0.750 28 E HN 0.500 nan 8.360 nan 0.000 0.458 29 Y N 0.721 120.969 120.300 -0.086 0.000 2.326 29 Y HA 0.406 4.998 4.550 0.069 0.000 0.337 29 Y C -0.506 175.265 175.900 -0.215 0.000 1.023 29 Y CA -0.459 57.558 58.100 -0.138 0.000 1.143 29 Y CB 0.432 38.822 38.460 -0.118 0.000 1.183 29 Y HN -0.193 nan 8.280 nan 0.000 0.485 30 M N 5.254 124.380 119.600 -0.789 0.000 2.501 30 M HA 0.546 5.066 4.480 0.067 0.000 0.293 30 M C -1.076 174.601 176.300 -1.038 0.000 1.192 30 M CA -0.715 54.112 55.300 -0.788 0.000 0.886 30 M CB 2.574 34.746 32.600 -0.714 0.000 1.710 30 M HN 0.709 nan 8.290 nan 0.000 0.457 31 S N 0.265 115.642 115.700 -0.539 0.000 2.565 31 S HA 0.748 5.259 4.470 0.067 0.000 0.269 31 S C -2.240 172.311 174.600 -0.081 0.000 1.153 31 S CA -0.930 57.155 58.200 -0.191 0.000 0.835 31 S CB 1.360 64.368 63.200 -0.320 0.000 1.122 31 S HN 0.749 nan 8.310 nan 0.000 0.462 32 W N 0.417 121.784 121.300 0.110 0.000 2.702 32 W HA 0.741 5.457 4.660 0.093 0.000 0.331 32 W C -1.291 175.174 176.519 -0.089 0.000 1.049 32 W CA -0.434 56.961 57.345 0.084 0.000 1.230 32 W CB 1.555 31.048 29.460 0.055 0.000 1.408 32 W HN 0.711 nan 8.180 nan 0.000 0.492 33 Y N 1.349 121.902 120.300 0.422 0.000 2.602 33 Y HA 0.647 5.235 4.550 0.063 0.000 0.342 33 Y C 0.080 176.105 175.900 0.209 0.000 1.029 33 Y CA -1.566 56.701 58.100 0.279 0.000 1.080 33 Y CB 2.127 40.775 38.460 0.312 0.000 1.284 33 Y HN 0.343 nan 8.280 nan 0.000 0.485 34 R N 1.030 121.648 120.500 0.196 0.000 2.744 34 R HA 0.692 5.072 4.340 0.067 0.000 0.279 34 R C -1.748 174.562 176.300 0.016 0.000 0.977 34 R CA -1.123 54.873 56.100 -0.175 0.000 0.906 34 R CB 2.456 32.443 30.300 -0.522 0.000 1.197 34 R HN 0.698 nan 8.270 nan 0.000 0.463 35 Q N 2.136 121.919 119.800 -0.029 0.000 2.309 35 Q HA 0.214 4.595 4.340 0.067 0.000 0.254 35 Q C -1.477 174.524 176.000 0.002 0.000 0.938 35 Q CA -0.699 55.130 55.803 0.045 0.000 0.789 35 Q CB 1.966 30.791 28.738 0.145 0.000 1.313 35 Q HN 0.668 nan 8.270 nan 0.000 0.438 36 D N 4.372 124.776 120.400 0.007 0.000 2.344 36 D HA 0.249 4.929 4.640 0.067 0.000 0.244 36 D C -2.349 173.973 176.300 0.036 0.000 1.134 36 D CA -1.462 52.548 54.000 0.017 0.000 0.930 36 D CB 0.703 41.520 40.800 0.029 0.000 1.175 36 D HN 0.352 nan 8.370 nan 0.000 0.437 37 P HA 0.084 nan 4.420 nan 0.000 0.258 37 P C 0.805 178.131 177.300 0.044 0.000 1.187 37 P CA 0.768 63.900 63.100 0.053 0.000 0.767 37 P CB 0.276 32.016 31.700 0.066 0.000 0.770 38 G N 2.048 110.870 108.800 0.036 0.000 2.184 38 G HA2 -0.251 3.749 3.960 0.067 0.000 0.264 38 G HA3 -0.251 3.749 3.960 0.067 0.000 0.264 38 G C 0.238 175.148 174.900 0.017 0.000 0.975 38 G CA -0.036 45.079 45.100 0.025 0.000 0.642 38 G HN 0.376 nan 8.290 nan 0.000 0.536 39 M N 0.154 119.767 119.600 0.020 0.000 2.705 39 M HA 0.667 5.188 4.480 0.067 0.000 0.272 39 M C 1.179 177.484 176.300 0.008 0.000 1.172 39 M CA -0.427 54.883 55.300 0.017 0.000 0.901 39 M CB 0.169 32.785 32.600 0.026 0.000 1.516 39 M HN 0.284 nan 8.290 nan 0.000 0.530 40 G N 0.182 108.987 108.800 0.009 0.000 2.502 40 G HA2 0.590 4.591 3.960 0.067 0.000 0.305 40 G HA3 0.590 4.591 3.960 0.067 0.000 0.305 40 G C -0.664 174.249 174.900 0.021 0.000 1.190 40 G CA -0.785 44.314 45.100 -0.002 0.000 0.933 40 G HN 0.578 nan 8.290 nan 0.000 0.503 41 L N 0.694 121.915 121.223 -0.003 0.000 2.462 41 L HA 0.252 4.633 4.340 0.067 0.000 0.272 41 L C 0.644 177.632 176.870 0.196 0.000 1.166 41 L CA 0.212 55.080 54.840 0.046 0.000 0.880 41 L CB 0.426 42.363 42.059 -0.204 0.000 1.142 41 L HN 0.364 nan 8.230 nan 0.000 0.473 42 R N 3.765 124.442 120.500 0.295 0.000 2.439 42 R HA 0.403 4.783 4.340 0.067 0.000 0.310 42 R C -1.017 175.448 176.300 0.275 0.000 0.955 42 R CA -1.145 55.104 56.100 0.248 0.000 0.853 42 R CB 2.086 32.459 30.300 0.122 0.000 1.171 42 R HN 0.332 nan 8.270 nan 0.000 0.449 43 L N 4.108 125.411 121.223 0.134 0.000 2.410 43 L HA 0.177 4.558 4.340 0.067 0.000 0.273 43 L C 0.643 177.452 176.870 -0.102 0.000 1.144 43 L CA 0.593 55.314 54.840 -0.198 0.000 0.863 43 L CB 0.508 42.423 42.059 -0.240 0.000 1.140 43 L HN 0.702 nan 8.230 nan 0.000 0.463 44 I N 3.507 124.003 120.570 -0.124 0.000 2.594 44 I HA 0.096 4.307 4.170 0.067 0.000 0.237 44 I C 0.405 176.351 176.117 -0.284 0.000 1.071 44 I CA 0.117 61.302 61.300 -0.192 0.000 1.427 44 I CB -0.032 37.833 38.000 -0.225 0.000 1.218 44 I HN 0.538 nan 8.210 nan 0.000 0.444 45 H N -1.518 117.633 119.070 0.135 0.000 2.990 45 H HA 0.457 5.050 4.556 0.063 0.000 0.343 45 H C -1.645 173.904 175.328 0.369 0.000 1.270 45 H CA -0.556 55.624 56.048 0.220 0.000 1.118 45 H CB 2.299 32.164 29.762 0.171 0.000 1.861 45 H HN 0.077 nan 8.280 nan 0.000 0.544 46 Y N -1.487 118.984 120.300 0.284 0.000 2.670 46 Y HA 0.608 5.197 4.550 0.065 0.000 0.334 46 Y C -1.135 174.674 175.900 -0.152 0.000 1.185 46 Y CA -0.920 57.140 58.100 -0.067 0.000 1.053 46 Y CB 1.818 40.123 38.460 -0.258 0.000 1.298 46 Y HN 0.500 nan 8.280 nan 0.000 0.459 47 S N 0.423 115.822 115.700 -0.503 0.000 2.572 47 S HA 0.463 4.974 4.470 0.067 0.000 0.274 47 S C -0.421 174.013 174.600 -0.277 0.000 1.150 47 S CA -0.120 57.821 58.200 -0.431 0.000 0.944 47 S CB 1.432 64.276 63.200 -0.593 0.000 1.071 47 S HN 1.564 nan 8.310 nan 0.000 0.479 48 V N 1.669 121.537 119.914 -0.076 0.000 3.621 48 V HA 0.616 4.776 4.120 0.067 0.000 0.285 48 V C 0.402 176.501 176.094 0.009 0.000 1.346 48 V CA 0.703 63.039 62.300 0.059 0.000 1.104 48 V CB -0.133 31.774 31.823 0.140 0.000 0.913 48 V HN 0.744 nan 8.190 nan 0.000 0.432 49 S N -0.258 115.416 115.700 -0.043 0.000 2.611 49 S HA 0.495 5.005 4.470 0.067 0.000 0.270 49 S C -0.722 173.859 174.600 -0.031 0.000 1.131 49 S CA 0.004 58.190 58.200 -0.023 0.000 0.826 49 S CB 1.477 64.677 63.200 0.001 0.000 1.095 49 S HN 1.575 nan 8.310 nan 0.000 0.461 50 V N 2.026 121.932 119.914 -0.013 0.000 2.763 50 V HA 0.616 4.776 4.120 0.067 0.000 0.306 50 V C 1.541 177.635 176.094 0.001 0.000 1.059 50 V CA 0.954 63.253 62.300 -0.001 0.000 1.138 50 V CB -0.014 31.812 31.823 0.006 0.000 0.940 50 V HN 2.383 nan 8.190 nan 0.000 0.489 51 G N 2.712 111.516 108.800 0.008 0.000 2.168 51 G HA2 -0.231 3.769 3.960 0.067 0.000 0.263 51 G HA3 -0.231 3.769 3.960 0.067 0.000 0.263 51 G C -0.036 174.861 174.900 -0.006 0.000 0.977 51 G CA 0.574 45.676 45.100 0.003 0.000 0.659 51 G HN 1.361 nan 8.290 nan 0.000 0.533 52 M N 1.470 121.062 119.600 -0.014 0.000 2.327 52 M HA 0.695 5.216 4.480 0.067 0.000 0.298 52 M C -0.217 176.049 176.300 -0.055 0.000 1.065 52 M CA 0.177 55.455 55.300 -0.036 0.000 0.916 52 M CB 1.520 34.096 32.600 -0.040 0.000 1.630 52 M HN 0.792 nan 8.290 nan 0.000 0.442 53 T N 0.886 115.396 114.554 -0.074 0.000 2.894 53 T HA 0.815 5.205 4.350 0.067 0.000 0.309 53 T C -1.369 173.228 174.700 -0.171 0.000 1.208 53 T CA -0.678 61.368 62.100 -0.091 0.000 1.016 53 T CB 2.392 71.261 68.868 0.002 0.000 1.192 53 T HN 0.607 nan 8.240 nan 0.000 0.491 54 D N 0.906 121.120 120.400 -0.310 0.000 2.596 54 D HA 0.341 5.022 4.640 0.067 0.000 0.234 54 D C -0.695 175.571 176.300 -0.057 0.000 1.181 54 D CA -0.537 53.284 54.000 -0.299 0.000 0.856 54 D CB 2.472 42.916 40.800 -0.594 0.000 1.498 54 D HN 0.667 nan 8.370 nan 0.000 0.446 55 Q N 0.073 119.933 119.800 0.101 0.000 2.259 55 Q HA 0.602 4.983 4.340 0.067 0.000 0.246 55 Q C 0.497 176.599 176.000 0.170 0.000 0.920 55 Q CA -0.696 55.179 55.803 0.120 0.000 0.895 55 Q CB 1.781 30.566 28.738 0.080 0.000 1.220 55 Q HN 0.534 nan 8.270 nan 0.000 0.439 56 G N 0.233 109.072 108.800 0.065 0.000 3.075 56 G HA2 -0.024 3.977 3.960 0.067 0.000 0.156 56 G HA3 -0.024 3.977 3.960 0.067 0.000 0.156 56 G C 0.401 175.320 174.900 0.033 0.000 1.403 56 G CA -0.095 45.058 45.100 0.088 0.000 1.033 56 G HN 0.766 nan 8.290 nan 0.000 0.589 57 E N -1.222 118.989 120.200 0.019 0.000 2.112 57 E HA -0.011 4.379 4.350 0.067 0.000 0.190 57 E C 0.663 177.277 176.600 0.024 0.000 0.979 57 E CA 0.920 57.339 56.400 0.031 0.000 0.814 57 E CB 0.147 29.876 29.700 0.047 0.000 0.762 57 E HN 0.289 nan 8.360 nan 0.000 0.460 58 V N -1.105 118.810 119.914 0.002 0.000 2.467 58 V HA 0.371 4.532 4.120 0.067 0.000 0.260 58 V C -2.353 173.751 176.094 0.017 0.000 0.963 58 V CA -1.262 61.061 62.300 0.037 0.000 0.856 58 V CB 1.161 33.036 31.823 0.087 0.000 1.087 58 V HN 0.001 nan 8.190 nan 0.000 0.467 59 P HA 0.049 nan 4.420 nan 0.000 0.240 59 P C 0.374 177.802 177.300 0.212 0.000 1.190 59 P CA 0.234 63.241 63.100 -0.154 0.000 0.781 59 P CB 0.112 31.663 31.700 -0.249 0.000 0.931 60 N N 1.101 119.895 118.700 0.158 0.000 2.411 60 N HA 0.164 4.944 4.740 0.067 0.000 0.265 60 N C 1.113 176.595 175.510 -0.047 0.000 1.266 60 N CA 0.835 53.934 53.050 0.082 0.000 0.889 60 N CB -0.200 38.316 38.487 0.049 0.000 1.069 60 N HN 0.131 nan 8.380 nan 0.000 0.476 61 G N 1.736 110.455 108.800 -0.135 0.000 2.175 61 G HA2 -0.267 3.734 3.960 0.067 0.000 0.244 61 G HA3 -0.267 3.734 3.960 0.067 0.000 0.244 61 G C -0.725 173.845 174.900 -0.550 0.000 0.982 61 G CA -0.109 44.765 45.100 -0.377 0.000 0.641 61 G HN 0.592 nan 8.290 nan 0.000 0.527 62 Y N 0.174 120.506 120.300 0.052 0.000 2.545 62 Y HA 0.672 5.250 4.550 0.046 0.000 0.348 62 Y C 0.290 176.218 175.900 0.048 0.000 1.002 62 Y CA -1.147 56.974 58.100 0.036 0.000 1.039 62 Y CB 1.648 40.161 38.460 0.088 0.000 1.271 62 Y HN 0.121 nan 8.280 nan 0.000 0.467 63 N N 0.646 119.374 118.700 0.047 0.000 2.242 63 N HA 0.749 5.529 4.740 0.067 0.000 0.292 63 N C -1.798 173.536 175.510 -0.293 0.000 1.125 63 N CA -0.828 52.123 53.050 -0.164 0.000 0.783 63 N CB 3.105 41.516 38.487 -0.126 0.000 1.558 63 N HN 0.409 nan 8.380 nan 0.000 0.472 64 V N -1.314 118.350 119.914 -0.417 0.000 3.130 64 V HA 0.883 5.044 4.120 0.067 0.000 0.310 64 V C -0.401 175.543 176.094 -0.250 0.000 1.158 64 V CA -0.745 61.295 62.300 -0.433 0.000 1.029 64 V CB 1.529 32.973 31.823 -0.631 0.000 1.057 64 V HN 0.797 nan 8.190 nan 0.000 0.436 65 S N 1.206 116.801 115.700 -0.175 0.000 2.556 65 S HA 0.859 5.370 4.470 0.067 0.000 0.271 65 S C -0.826 173.854 174.600 0.134 0.000 1.135 65 S CA -0.886 57.301 58.200 -0.021 0.000 0.858 65 S CB 2.367 65.544 63.200 -0.038 0.000 1.114 65 S HN 1.206 nan 8.310 nan 0.000 0.468 66 R N 1.225 121.817 120.500 0.153 0.000 2.639 66 R HA 0.429 4.809 4.340 0.067 0.000 0.273 66 R C 0.585 176.931 176.300 0.076 0.000 1.732 66 R CA 0.256 56.464 56.100 0.180 0.000 1.586 66 R CB 0.083 30.474 30.300 0.152 0.000 1.263 66 R HN 0.832 nan 8.270 nan 0.000 0.615 67 S N -0.985 114.750 115.700 0.059 0.000 2.528 67 S HA 0.049 4.559 4.470 0.067 0.000 0.219 67 S C 0.718 175.334 174.600 0.026 0.000 0.985 67 S CA 0.568 58.787 58.200 0.031 0.000 0.914 67 S CB 0.059 63.271 63.200 0.020 0.000 0.776 67 S HN 0.530 nan 8.310 nan 0.000 0.526 68 T N -2.166 112.408 114.554 0.033 0.000 2.883 68 T HA 0.587 4.978 4.350 0.067 0.000 0.301 68 T C 0.557 175.268 174.700 0.018 0.000 1.158 68 T CA -0.848 61.264 62.100 0.020 0.000 1.007 68 T CB 1.208 70.086 68.868 0.018 0.000 1.186 68 T HN 0.024 nan 8.240 nan 0.000 0.499 69 I N 0.332 120.904 120.570 0.003 0.000 2.546 69 I HA -0.053 4.158 4.170 0.067 0.000 0.255 69 I C 1.885 177.989 176.117 -0.022 0.000 1.163 69 I CA 1.393 62.686 61.300 -0.012 0.000 1.457 69 I CB 0.039 38.032 38.000 -0.011 0.000 1.092 69 I HN 0.758 nan 8.210 nan 0.000 0.434 70 E N 0.603 120.794 120.200 -0.015 0.000 2.158 70 E HA -0.023 4.367 4.350 0.067 0.000 0.191 70 E C 0.090 176.694 176.600 0.007 0.000 0.982 70 E CA 0.684 57.070 56.400 -0.023 0.000 0.823 70 E CB 0.036 29.723 29.700 -0.021 0.000 0.766 70 E HN 0.435 nan 8.360 nan 0.000 0.468 71 D N -0.872 119.557 120.400 0.049 0.000 2.252 71 D HA 0.269 4.949 4.640 0.067 0.000 0.245 71 D C -1.121 175.316 176.300 0.227 0.000 1.009 71 D CA -0.501 53.563 54.000 0.106 0.000 0.870 71 D CB 1.680 42.529 40.800 0.081 0.000 1.251 71 D HN -0.086 nan 8.370 nan 0.000 0.460 72 F N 3.185 123.170 119.950 0.058 0.000 2.971 72 F HA 0.239 4.811 4.527 0.075 0.000 0.373 72 F C -2.637 173.362 175.800 0.330 0.000 1.288 72 F CA -2.096 55.976 58.000 0.120 0.000 1.204 72 F CB 1.362 40.383 39.000 0.035 0.000 1.852 72 F HN -0.036 nan 8.300 nan 0.000 0.624 73 P HA 0.227 nan 4.420 nan 0.000 0.275 73 P C -1.061 176.060 177.300 -0.299 0.000 1.227 73 P CA -0.308 62.778 63.100 -0.023 0.000 0.781 73 P CB 2.195 33.862 31.700 -0.055 0.000 0.906 74 L N 3.490 124.406 121.223 -0.511 0.000 2.305 74 L HA 0.556 4.937 4.340 0.067 0.000 0.284 74 L C -0.140 176.435 176.870 -0.491 0.000 1.013 74 L CA -0.737 53.626 54.840 -0.796 0.000 0.819 74 L CB 1.120 42.169 42.059 -1.685 0.000 1.227 74 L HN 0.200 nan 8.230 nan 0.000 0.417 75 R N 4.291 124.607 120.500 -0.307 0.000 2.295 75 R HA 0.605 4.985 4.340 0.067 0.000 0.324 75 R C -1.592 174.632 176.300 -0.127 0.000 0.968 75 R CA -0.435 55.544 56.100 -0.201 0.000 0.837 75 R CB 0.622 30.828 30.300 -0.156 0.000 1.133 75 R HN 0.613 nan 8.270 nan 0.000 0.450 76 L N 6.277 127.412 121.223 -0.147 0.000 2.278 76 L HA 0.171 4.551 4.340 0.067 0.000 0.287 76 L C 0.943 177.727 176.870 -0.144 0.000 1.072 76 L CA -0.045 54.704 54.840 -0.151 0.000 0.819 76 L CB 0.993 42.955 42.059 -0.162 0.000 1.176 76 L HN 0.602 nan 8.230 nan 0.000 0.435 77 L N 1.036 122.167 121.223 -0.152 0.000 2.005 77 L HA 0.006 4.386 4.340 0.067 0.000 0.207 77 L C 1.002 177.813 176.870 -0.097 0.000 1.072 77 L CA 1.291 56.063 54.840 -0.113 0.000 0.744 77 L CB -0.687 41.310 42.059 -0.103 0.000 0.895 77 L HN 0.705 nan 8.230 nan 0.000 0.433 78 S N -0.681 114.954 115.700 -0.109 0.000 2.571 78 S HA 0.627 5.137 4.470 0.067 0.000 0.238 78 S C -0.331 174.220 174.600 -0.083 0.000 1.153 78 S CA -0.677 57.476 58.200 -0.079 0.000 1.141 78 S CB 0.695 63.858 63.200 -0.063 0.000 1.133 78 S HN 0.301 nan 8.310 nan 0.000 0.464 79 A N 3.508 126.289 122.820 -0.065 0.000 2.567 79 A HA 0.602 4.962 4.320 0.067 0.000 0.240 79 A C 0.660 178.232 177.584 -0.019 0.000 1.053 79 A CA 0.528 52.538 52.037 -0.045 0.000 0.755 79 A CB -0.167 18.820 19.000 -0.021 0.000 0.978 79 A HN 1.433 nan 8.150 nan 0.000 0.507 80 A N 3.899 126.714 122.820 -0.008 0.000 2.435 80 A HA 0.779 5.140 4.320 0.067 0.000 0.304 80 A C -1.910 175.703 177.584 0.048 0.000 1.064 80 A CA -1.716 50.329 52.037 0.013 0.000 0.727 80 A CB 1.025 20.024 19.000 -0.003 0.000 1.284 80 A HN 0.467 nan 8.150 nan 0.000 0.415 81 P HA -0.207 nan 4.420 nan 0.000 0.217 81 P C 1.521 178.877 177.300 0.092 0.000 1.148 81 P CA 2.273 65.424 63.100 0.085 0.000 0.834 81 P CB 0.123 31.870 31.700 0.079 0.000 0.783 82 S N -1.539 114.206 115.700 0.075 0.000 2.555 82 S HA -0.118 4.392 4.470 0.067 0.000 0.230 82 S C 1.633 176.301 174.600 0.114 0.000 0.978 82 S CA 0.659 58.909 58.200 0.082 0.000 0.934 82 S CB -0.908 62.330 63.200 0.063 0.000 0.766 82 S HN 0.275 nan 8.310 nan 0.000 0.533 83 Q N 0.886 120.765 119.800 0.132 0.000 2.360 83 Q HA 0.164 4.545 4.340 0.067 0.000 0.202 83 Q C -0.322 175.845 176.000 0.278 0.000 0.915 83 Q CA 0.026 55.967 55.803 0.229 0.000 0.943 83 Q CB 0.245 29.092 28.738 0.182 0.000 1.064 83 Q HN 0.394 nan 8.270 nan 0.000 0.511 84 T N 0.973 115.642 114.554 0.192 0.000 2.784 84 T HA 0.217 4.608 4.350 0.067 0.000 0.291 84 T C -0.208 174.582 174.700 0.149 0.000 0.942 84 T CA 0.290 62.502 62.100 0.187 0.000 1.161 84 T CB 0.469 69.430 68.868 0.155 0.000 0.885 84 T HN 0.071 nan 8.240 nan 0.000 0.534 85 S N 2.428 118.217 115.700 0.150 0.000 2.669 85 S HA 0.482 4.992 4.470 0.067 0.000 0.266 85 S C -1.657 172.906 174.600 -0.060 0.000 1.149 85 S CA -0.759 57.426 58.200 -0.025 0.000 0.842 85 S CB 0.831 63.890 63.200 -0.235 0.000 1.160 85 S HN 0.357 nan 8.310 nan 0.000 0.487 86 V N 2.931 122.732 119.914 -0.188 0.000 2.347 86 V HA 0.506 4.666 4.120 0.067 0.000 0.280 86 V C -1.357 174.521 176.094 -0.361 0.000 1.021 86 V CA -0.361 61.809 62.300 -0.217 0.000 0.847 86 V CB 0.561 32.268 31.823 -0.193 0.000 0.990 86 V HN 0.738 nan 8.190 nan 0.000 0.444 87 Y N 4.605 124.769 120.300 -0.227 0.000 2.323 87 Y HA 0.663 5.240 4.550 0.045 0.000 0.331 87 Y C -0.301 175.542 175.900 -0.095 0.000 1.092 87 Y CA -0.655 57.431 58.100 -0.022 0.000 1.150 87 Y CB 1.308 39.791 38.460 0.037 0.000 1.200 87 Y HN 0.496 nan 8.280 nan 0.000 0.472 88 F N 1.769 122.022 119.950 0.504 0.000 2.529 88 F HA 0.459 5.036 4.527 0.083 0.000 0.320 88 F C -0.338 175.552 175.800 0.150 0.000 1.118 88 F CA -1.096 57.115 58.000 0.351 0.000 0.915 88 F CB 1.302 40.543 39.000 0.401 0.000 1.161 88 F HN 0.443 nan 8.300 nan 0.000 0.445 89 c N 3.454 121.996 118.600 -0.096 0.000 2.341 89 c HA 0.943 5.554 4.570 0.067 0.000 0.338 89 c C -0.301 173.602 174.090 -0.312 0.000 1.257 89 c CA -0.151 55.800 56.329 -0.630 0.000 1.883 89 c CB -0.539 41.347 42.510 -1.039 0.000 2.334 89 c HN 0.933 nan 8.230 nan 0.000 0.524 90 A N 4.394 126.995 122.820 -0.365 0.000 2.422 90 A HA 0.856 5.217 4.320 0.067 0.000 0.302 90 A C -0.403 177.049 177.584 -0.221 0.000 1.041 90 A CA -0.124 51.633 52.037 -0.467 0.000 0.708 90 A CB 1.546 19.957 19.000 -0.982 0.000 1.257 90 A HN 1.540 nan 8.150 nan 0.000 0.414 91 S N 0.707 116.350 115.700 -0.094 0.000 2.667 91 S HA 0.967 5.478 4.470 0.067 0.000 0.292 91 S C -0.290 174.231 174.600 -0.131 0.000 1.126 91 S CA 0.133 58.327 58.200 -0.009 0.000 0.881 91 S CB 1.702 64.948 63.200 0.078 0.000 1.132 91 S HN 2.410 nan 8.310 nan 0.000 0.492 92 S N -0.284 115.174 115.700 -0.405 0.000 2.627 92 S HA 0.572 5.082 4.470 0.067 0.000 0.268 92 S C -1.911 172.304 174.600 -0.642 0.000 1.130 92 S CA -0.935 56.795 58.200 -0.783 0.000 0.819 92 S CB -0.174 62.853 63.200 -0.287 0.000 1.100 92 S HN 0.699 nan 8.310 nan 0.000 0.465 93 Y N 0.626 120.744 120.300 -0.303 0.000 2.301 93 Y HA 0.486 5.078 4.550 0.069 0.000 0.328 93 Y C 0.672 176.533 175.900 -0.065 0.000 1.242 93 Y CA -0.728 57.344 58.100 -0.047 0.000 1.323 93 Y CB 0.667 39.145 38.460 0.030 0.000 1.266 93 Y HN 0.547 nan 8.280 nan 0.000 0.527 94 L N 3.258 124.575 121.223 0.156 0.000 3.029 94 L HA 0.478 4.859 4.340 0.067 0.000 0.231 94 L C 0.545 177.449 176.870 0.057 0.000 1.327 94 L CA -0.074 54.798 54.840 0.054 0.000 1.166 94 L CB -0.796 41.300 42.059 0.062 0.000 1.532 94 L HN 0.895 nan 8.230 nan 0.000 0.473 95 G N -1.069 107.771 108.800 0.067 0.000 2.356 95 G HA2 0.083 4.084 3.960 0.067 0.000 0.281 95 G HA3 0.083 4.084 3.960 0.067 0.000 0.281 95 G C -0.485 174.429 174.900 0.024 0.000 1.246 95 G CA -0.006 45.109 45.100 0.025 0.000 0.889 95 G HN 0.322 nan 8.290 nan 0.000 0.486 96 N N -2.433 116.246 118.700 -0.034 0.000 1.293 96 N HA -0.370 4.411 4.740 0.067 0.000 0.140 96 N C 1.702 177.215 175.510 0.006 0.000 0.753 96 N CA 3.911 56.935 53.050 -0.044 0.000 0.979 96 N CB -1.256 37.164 38.487 -0.110 0.000 1.228 96 N HN 1.276 nan 8.380 nan 0.000 0.509 97 T N -2.299 112.282 114.554 0.046 0.000 3.044 97 T HA 0.398 4.788 4.350 0.067 0.000 0.250 97 T C 1.471 176.180 174.700 0.014 0.000 1.081 97 T CA 1.306 63.424 62.100 0.029 0.000 1.040 97 T CB 0.221 69.112 68.868 0.040 0.000 0.962 97 T HN 1.386 nan 8.240 nan 0.000 0.506 98 G N 1.704 110.527 108.800 0.039 0.000 2.155 98 G HA2 -0.314 3.686 3.960 0.067 0.000 0.257 98 G HA3 -0.314 3.686 3.960 0.067 0.000 0.257 98 G C -0.146 174.718 174.900 -0.060 0.000 0.983 98 G CA 0.372 45.455 45.100 -0.027 0.000 0.676 98 G HN 0.912 nan 8.290 nan 0.000 0.528 99 E N -0.180 120.015 120.200 -0.007 0.000 2.465 99 E HA 0.291 4.681 4.350 0.067 0.000 0.260 99 E C 0.245 176.782 176.600 -0.104 0.000 0.980 99 E CA -0.593 55.762 56.400 -0.076 0.000 0.927 99 E CB 0.192 29.845 29.700 -0.078 0.000 0.934 99 E HN 0.214 nan 8.360 nan 0.000 0.459 100 L N 5.415 126.542 121.223 -0.160 0.000 2.326 100 L HA 0.324 4.705 4.340 0.067 0.000 0.278 100 L C -1.092 175.666 176.870 -0.187 0.000 1.092 100 L CA 0.202 54.975 54.840 -0.112 0.000 0.810 100 L CB 0.660 42.688 42.059 -0.051 0.000 1.153 100 L HN 0.484 nan 8.230 nan 0.000 0.439 101 F N 4.673 124.560 119.950 -0.105 0.000 2.403 101 F HA 0.408 4.974 4.527 0.066 0.000 0.355 101 F C -0.348 175.405 175.800 -0.079 0.000 1.119 101 F CA -0.408 57.588 58.000 -0.007 0.000 1.007 101 F CB 0.787 39.816 39.000 0.049 0.000 1.194 101 F HN 0.192 nan 8.300 nan 0.000 0.443 102 F N 1.540 121.529 119.950 0.066 0.000 2.384 102 F HA 0.563 5.127 4.527 0.063 0.000 0.338 102 F C 1.125 176.978 175.800 0.087 0.000 1.103 102 F CA -0.444 57.576 58.000 0.032 0.000 1.157 102 F CB 0.906 39.832 39.000 -0.123 0.000 1.167 102 F HN 0.510 nan 8.300 nan 0.000 0.529 103 G N 1.609 110.566 108.800 0.262 0.000 2.621 103 G HA2 0.150 4.151 3.960 0.067 0.000 0.271 103 G HA3 0.150 4.151 3.960 0.067 0.000 0.271 103 G C 0.474 175.563 174.900 0.315 0.000 1.236 103 G CA -0.434 44.791 45.100 0.208 0.000 0.958 103 G HN 0.774 nan 8.290 nan 0.000 0.512 104 E N -0.476 119.845 120.200 0.202 0.000 2.347 104 E HA 0.230 4.621 4.350 0.067 0.000 0.196 104 E C 1.201 177.911 176.600 0.183 0.000 1.008 104 E CA 0.638 57.151 56.400 0.188 0.000 0.852 104 E CB 0.027 29.774 29.700 0.079 0.000 0.783 104 E HN 0.880 nan 8.360 nan 0.000 0.505 105 G N 0.388 109.220 108.800 0.054 0.000 2.650 105 G HA2 -0.126 3.874 3.960 0.067 0.000 0.686 105 G HA3 -0.126 3.874 3.960 0.067 0.000 0.686 105 G C -0.653 174.027 174.900 -0.367 0.000 1.205 105 G CA -0.615 44.223 45.100 -0.437 0.000 0.781 105 G HN 0.031 nan 8.290 nan 0.000 0.648 106 S N 1.070 116.547 115.700 -0.371 0.000 2.707 106 S HA 0.614 5.125 4.470 0.067 0.000 0.303 106 S C 0.119 174.532 174.600 -0.313 0.000 1.132 106 S CA -0.858 57.155 58.200 -0.311 0.000 1.046 106 S CB 1.446 64.590 63.200 -0.093 0.000 1.004 106 S HN 0.680 nan 8.310 nan 0.000 0.483 107 R N 2.732 122.916 120.500 -0.527 0.000 2.215 107 R HA 0.435 4.816 4.340 0.067 0.000 0.336 107 R C -1.005 175.147 176.300 -0.246 0.000 0.996 107 R CA -0.588 55.302 56.100 -0.349 0.000 0.847 107 R CB 0.653 30.720 30.300 -0.389 0.000 1.127 107 R HN 0.374 nan 8.270 nan 0.000 0.465 108 L N 2.568 123.811 121.223 0.034 0.000 2.317 108 L HA 0.451 4.832 4.340 0.067 0.000 0.281 108 L C 0.065 177.071 176.870 0.226 0.000 1.024 108 L CA -0.262 54.642 54.840 0.107 0.000 0.810 108 L CB 2.095 44.209 42.059 0.091 0.000 1.240 108 L HN 0.563 nan 8.230 nan 0.000 0.427 109 T N 2.591 117.293 114.554 0.246 0.000 2.840 109 T HA 0.473 4.863 4.350 0.067 0.000 0.287 109 T C -0.244 174.555 174.700 0.165 0.000 0.991 109 T CA -0.338 61.890 62.100 0.214 0.000 0.964 109 T CB 2.002 70.978 68.868 0.180 0.000 0.954 109 T HN 0.190 nan 8.240 nan 0.000 0.438 110 V N 5.275 125.279 119.914 0.150 0.000 2.370 110 V HA 0.543 4.703 4.120 0.067 0.000 0.279 110 V C -0.704 175.474 176.094 0.140 0.000 1.029 110 V CA -0.743 61.630 62.300 0.122 0.000 0.870 110 V CB 1.074 32.953 31.823 0.093 0.000 0.984 110 V HN 0.608 nan 8.190 nan 0.000 0.451 111 L N 3.449 124.756 121.223 0.140 0.000 2.362 111 L HA 0.547 4.927 4.340 0.067 0.000 0.271 111 L C 0.974 177.912 176.870 0.113 0.000 1.002 111 L CA -0.257 54.676 54.840 0.156 0.000 0.818 111 L CB 1.738 43.925 42.059 0.213 0.000 1.298 111 L HN 0.614 nan 8.230 nan 0.000 0.420 112 E N 0.781 121.039 120.200 0.097 0.000 2.072 112 E HA -0.106 4.285 4.350 0.067 0.000 0.190 112 E C -0.167 176.473 176.600 0.068 0.000 0.982 112 E CA 1.171 57.612 56.400 0.068 0.000 0.803 112 E CB 0.238 29.969 29.700 0.053 0.000 0.755 112 E HN 0.542 nan 8.360 nan 0.000 0.453 113 D N -0.711 119.738 120.400 0.082 0.000 2.471 113 D HA 0.138 4.818 4.640 0.067 0.000 0.245 113 D C 0.473 176.845 176.300 0.121 0.000 1.116 113 D CA -0.282 53.764 54.000 0.076 0.000 0.853 113 D CB 0.855 41.684 40.800 0.050 0.000 1.123 113 D HN 0.105 nan 8.370 nan 0.000 0.540 114 L N 3.001 124.308 121.223 0.140 0.000 2.549 114 L HA -0.031 4.350 4.340 0.067 0.000 0.229 114 L C 1.911 178.951 176.870 0.283 0.000 1.158 114 L CA 0.633 55.603 54.840 0.216 0.000 0.842 114 L CB -0.110 42.092 42.059 0.238 0.000 0.952 114 L HN 0.297 nan 8.230 nan 0.000 0.452 115 K N -0.024 120.476 120.400 0.167 0.000 2.362 115 K HA -0.069 4.291 4.320 0.067 0.000 0.200 115 K C 1.267 177.903 176.600 0.060 0.000 1.046 115 K CA 0.546 56.904 56.287 0.119 0.000 0.952 115 K CB -0.074 32.409 32.500 -0.028 0.000 0.753 115 K HN 0.301 nan 8.250 nan 0.000 0.466 116 N N 0.633 119.401 118.700 0.115 0.000 2.461 116 N HA -0.028 4.753 4.740 0.067 0.000 0.188 116 N C -0.236 175.438 175.510 0.273 0.000 1.134 116 N CA 0.336 53.479 53.050 0.154 0.000 0.878 116 N CB 0.259 38.774 38.487 0.048 0.000 0.972 116 N HN -0.096 nan 8.380 nan 0.000 0.456 117 V N 1.813 121.840 119.914 0.188 0.000 2.488 117 V HA 0.256 4.417 4.120 0.067 0.000 0.277 117 V C -0.286 175.751 176.094 -0.097 0.000 1.046 117 V CA -0.112 62.351 62.300 0.272 0.000 0.986 117 V CB -0.003 31.965 31.823 0.241 0.000 0.989 117 V HN -0.058 nan 8.190 nan 0.000 0.475 118 F N 6.060 126.156 119.950 0.243 0.000 2.565 118 F HA 0.614 5.180 4.527 0.066 0.000 0.313 118 F C -2.283 173.339 175.800 -0.297 0.000 1.091 118 F CA -2.225 55.795 58.000 0.034 0.000 0.915 118 F CB 2.745 41.787 39.000 0.070 0.000 1.208 118 F HN 0.314 nan 8.300 nan 0.000 0.453 119 P HA 0.328 nan 4.420 nan 0.000 0.280 119 P C -2.874 174.181 177.300 -0.407 0.000 1.272 119 P CA -2.031 60.482 63.100 -0.978 0.000 0.819 119 P CB 0.964 32.335 31.700 -0.548 0.000 1.122 120 P HA 0.300 nan 4.420 nan 0.000 0.279 120 P C -0.621 176.654 177.300 -0.042 0.000 1.252 120 P CA -0.177 62.899 63.100 -0.040 0.000 0.811 120 P CB 1.024 32.669 31.700 -0.092 0.000 1.035 121 E N 0.129 120.347 120.200 0.030 0.000 2.179 121 E HA 0.449 4.840 4.350 0.067 0.000 0.275 121 E C -0.829 175.790 176.600 0.031 0.000 0.945 121 E CA -0.969 55.441 56.400 0.017 0.000 0.792 121 E CB 1.669 31.386 29.700 0.028 0.000 1.125 121 E HN 0.153 nan 8.360 nan 0.000 0.397 122 V N 1.655 121.571 119.914 0.002 0.000 2.604 122 V HA 0.775 4.936 4.120 0.067 0.000 0.305 122 V C -0.515 175.571 176.094 -0.014 0.000 1.043 122 V CA -0.690 61.609 62.300 -0.001 0.000 0.888 122 V CB 1.649 33.444 31.823 -0.047 0.000 0.995 122 V HN 0.783 nan 8.190 nan 0.000 0.429 123 A N 3.628 126.446 122.820 -0.002 0.000 2.486 123 A HA 0.887 5.248 4.320 0.067 0.000 0.300 123 A C -1.315 176.195 177.584 -0.123 0.000 1.048 123 A CA -0.565 51.403 52.037 -0.114 0.000 0.696 123 A CB 2.080 20.965 19.000 -0.190 0.000 1.278 123 A HN 0.641 nan 8.150 nan 0.000 0.405 124 V N 1.977 121.759 119.914 -0.219 0.000 2.417 124 V HA 0.508 4.668 4.120 0.067 0.000 0.291 124 V C -1.145 174.781 176.094 -0.281 0.000 1.024 124 V CA -0.203 62.056 62.300 -0.067 0.000 0.861 124 V CB 0.943 32.807 31.823 0.068 0.000 0.985 124 V HN 0.678 nan 8.190 nan 0.000 0.436 125 F N 2.459 122.455 119.950 0.078 0.000 2.427 125 F HA 0.468 5.035 4.527 0.066 0.000 0.346 125 F C 0.808 176.587 175.800 -0.036 0.000 1.120 125 F CA -0.614 57.405 58.000 0.032 0.000 1.033 125 F CB 1.100 40.113 39.000 0.020 0.000 1.126 125 F HN 0.467 nan 8.300 nan 0.000 0.462 126 E N 3.893 124.130 120.200 0.063 0.000 2.373 126 E HA 0.228 4.619 4.350 0.067 0.000 0.263 126 E C -2.224 174.227 176.600 -0.247 0.000 1.073 126 E CA -1.864 54.450 56.400 -0.144 0.000 0.894 126 E CB 0.268 29.980 29.700 0.021 0.000 1.008 126 E HN 0.264 nan 8.360 nan 0.000 0.420 127 P HA -0.082 nan 4.420 nan 0.000 0.264 127 P C -0.552 176.606 177.300 -0.236 0.000 1.183 127 P CA 0.247 63.049 63.100 -0.498 0.000 0.763 127 P CB 0.560 31.715 31.700 -0.910 0.000 0.807 128 S N 1.480 117.103 115.700 -0.128 0.000 2.549 128 S HA 0.021 4.532 4.470 0.067 0.000 0.279 128 S C 1.425 176.024 174.600 -0.002 0.000 1.321 128 S CA -0.405 57.774 58.200 -0.034 0.000 1.054 128 S CB 0.160 63.349 63.200 -0.019 0.000 0.899 128 S HN 0.551 nan 8.310 nan 0.000 0.497 129 E N 4.475 124.702 120.200 0.046 0.000 2.204 129 E HA -0.094 4.297 4.350 0.067 0.000 0.194 129 E C 1.792 178.432 176.600 0.066 0.000 0.989 129 E CA 1.146 57.588 56.400 0.070 0.000 0.824 129 E CB -0.345 29.404 29.700 0.082 0.000 0.756 129 E HN 0.675 nan 8.360 nan 0.000 0.477 130 A N 1.603 124.472 122.820 0.082 0.000 1.969 130 A HA -0.203 4.158 4.320 0.067 0.000 0.218 130 A C 2.140 179.861 177.584 0.230 0.000 1.169 130 A CA 1.407 53.540 52.037 0.160 0.000 0.635 130 A CB -0.462 18.633 19.000 0.159 0.000 0.810 130 A HN 0.418 nan 8.150 nan 0.000 0.445 131 E N 0.001 120.263 120.200 0.103 0.000 2.028 131 E HA -0.162 4.229 4.350 0.067 0.000 0.191 131 E C 1.884 178.527 176.600 0.072 0.000 0.988 131 E CA 1.288 57.729 56.400 0.067 0.000 0.799 131 E CB -0.224 29.465 29.700 -0.019 0.000 0.755 131 E HN 0.640 nan 8.360 nan 0.000 0.447 132 I N 1.347 121.943 120.570 0.044 0.000 2.208 132 I HA -0.295 3.915 4.170 0.067 0.000 0.245 132 I C 2.695 178.839 176.117 0.045 0.000 1.097 132 I CA 1.533 62.863 61.300 0.051 0.000 1.363 132 I CB -0.350 37.699 38.000 0.081 0.000 1.051 132 I HN 0.200 nan 8.210 nan 0.000 0.413 133 S N -0.642 115.070 115.700 0.019 0.000 2.428 133 S HA -0.178 4.332 4.470 0.067 0.000 0.230 133 S C 1.742 176.259 174.600 -0.137 0.000 1.014 133 S CA 1.010 59.170 58.200 -0.067 0.000 0.957 133 S CB -0.583 62.546 63.200 -0.118 0.000 0.784 133 S HN 0.519 nan 8.310 nan 0.000 0.499 134 H N 1.267 120.343 119.070 0.009 0.000 2.431 134 H HA 0.149 4.746 4.556 0.068 0.000 0.295 134 H C 2.428 177.757 175.328 0.002 0.000 1.038 134 H CA 1.632 57.682 56.048 0.003 0.000 1.360 134 H CB 0.195 29.956 29.762 -0.003 0.000 1.433 134 H HN 0.689 nan 8.280 nan 0.000 0.536 135 T N -2.899 111.724 114.554 0.116 0.000 2.975 135 T HA 0.069 4.459 4.350 0.067 0.000 0.257 135 T C 0.722 175.446 174.700 0.041 0.000 1.003 135 T CA -0.091 62.047 62.100 0.063 0.000 0.932 135 T CB 0.379 69.271 68.868 0.039 0.000 1.087 135 T HN 0.275 nan 8.240 nan 0.000 0.512 136 Q N 0.423 120.250 119.800 0.044 0.000 2.494 136 Q HA -0.158 4.222 4.340 0.067 0.000 0.266 136 Q C -0.695 175.334 176.000 0.049 0.000 1.053 136 Q CA 0.853 56.684 55.803 0.048 0.000 1.029 136 Q CB -1.449 27.315 28.738 0.042 0.000 1.423 136 Q HN 0.634 nan 8.270 nan 0.000 0.516 137 K N -0.450 119.969 120.400 0.031 0.000 2.395 137 K HA 0.841 5.202 4.320 0.067 0.000 0.247 137 K C -1.008 175.577 176.600 -0.025 0.000 0.973 137 K CA -0.254 56.038 56.287 0.008 0.000 0.828 137 K CB 2.126 34.617 32.500 -0.016 0.000 1.272 137 K HN 0.100 nan 8.250 nan 0.000 0.439 138 A N 1.227 124.003 122.820 -0.072 0.000 2.375 138 A HA 0.476 4.837 4.320 0.067 0.000 0.295 138 A C -1.040 176.371 177.584 -0.288 0.000 1.066 138 A CA -0.624 51.289 52.037 -0.206 0.000 0.722 138 A CB 1.221 20.066 19.000 -0.258 0.000 1.206 138 A HN 0.512 nan 8.150 nan 0.000 0.435 139 T N 3.433 117.807 114.554 -0.299 0.000 2.758 139 T HA 0.538 4.928 4.350 0.067 0.000 0.285 139 T C -0.326 174.172 174.700 -0.335 0.000 0.981 139 T CA -0.121 61.804 62.100 -0.291 0.000 0.965 139 T CB 0.377 69.133 68.868 -0.187 0.000 0.927 139 T HN 0.394 nan 8.240 nan 0.000 0.448 140 L N 3.462 124.451 121.223 -0.390 0.000 2.325 140 L HA 0.620 5.001 4.340 0.067 0.000 0.279 140 L C -0.122 176.717 176.870 -0.052 0.000 1.054 140 L CA -0.623 54.049 54.840 -0.279 0.000 0.804 140 L CB 1.302 43.153 42.059 -0.346 0.000 1.200 140 L HN 0.349 nan 8.230 nan 0.000 0.436 141 V N 1.364 121.375 119.914 0.161 0.000 2.495 141 V HA 0.393 4.553 4.120 0.067 0.000 0.298 141 V C -0.482 175.890 176.094 0.463 0.000 1.031 141 V CA -0.669 61.801 62.300 0.284 0.000 0.871 141 V CB 1.799 33.721 31.823 0.165 0.000 0.988 141 V HN 0.913 nan 8.190 nan 0.000 0.432 142 c N 6.722 125.607 118.600 0.475 0.000 2.355 142 c HA 0.855 5.466 4.570 0.067 0.000 0.332 142 c C -0.656 173.569 174.090 0.226 0.000 1.255 142 c CA -0.470 56.011 56.329 0.253 0.000 1.792 142 c CB 0.556 42.993 42.510 -0.121 0.000 2.300 142 c HN 0.828 nan 8.230 nan 0.000 0.515 143 L N 5.807 127.172 121.223 0.236 0.000 2.406 143 L HA 0.736 5.117 4.340 0.067 0.000 0.272 143 L C -0.161 176.811 176.870 0.171 0.000 0.980 143 L CA -0.062 54.908 54.840 0.218 0.000 0.831 143 L CB 1.477 43.706 42.059 0.282 0.000 1.253 143 L HN 0.877 nan 8.230 nan 0.000 0.406 144 A N 3.102 126.023 122.820 0.169 0.000 2.258 144 A HA 0.794 5.154 4.320 0.067 0.000 0.316 144 A C -0.151 177.632 177.584 0.331 0.000 1.279 144 A CA 0.010 52.166 52.037 0.198 0.000 0.876 144 A CB 0.416 19.498 19.000 0.136 0.000 1.170 144 A HN 0.733 nan 8.150 nan 0.000 0.520 145 T N -1.163 113.545 114.554 0.257 0.000 2.916 145 T HA 0.662 5.052 4.350 0.067 0.000 0.292 145 T C 0.808 175.590 174.700 0.137 0.000 1.055 145 T CA 0.010 62.212 62.100 0.170 0.000 1.009 145 T CB 1.435 70.353 68.868 0.083 0.000 1.118 145 T HN 2.279 nan 8.240 nan 0.000 0.497 146 G N 1.107 109.896 108.800 -0.017 0.000 2.179 146 G HA2 -0.205 3.796 3.960 0.067 0.000 0.257 146 G HA3 -0.205 3.796 3.960 0.067 0.000 0.257 146 G C -0.111 174.795 174.900 0.010 0.000 1.010 146 G CA 0.466 45.512 45.100 -0.090 0.000 0.736 146 G HN 1.305 nan 8.290 nan 0.000 0.513 147 F N -1.241 118.757 119.950 0.081 0.000 2.379 147 F HA 0.825 5.389 4.527 0.061 0.000 0.332 147 F C -0.188 175.857 175.800 0.408 0.000 1.096 147 F CA -2.463 55.614 58.000 0.129 0.000 1.105 147 F CB 1.052 40.057 39.000 0.008 0.000 1.189 147 F HN 0.147 nan 8.300 nan 0.000 0.515 148 Y N 3.697 124.304 120.300 0.511 0.000 2.390 148 Y HA 0.437 5.025 4.550 0.064 0.000 0.324 148 Y C -2.908 173.314 175.900 0.538 0.000 1.151 148 Y CA -2.341 56.054 58.100 0.491 0.000 1.053 148 Y CB 2.247 40.949 38.460 0.403 0.000 1.277 148 Y HN 0.540 nan 8.280 nan 0.000 0.432 149 P HA 0.085 nan 4.420 nan 0.000 0.279 149 P C -0.568 176.584 177.300 -0.247 0.000 1.282 149 P CA -0.107 62.523 63.100 -0.782 0.000 0.788 149 P CB 0.952 32.104 31.700 -0.913 0.000 1.139 150 D N -0.180 119.888 120.400 -0.553 0.000 2.848 150 D HA -0.035 4.646 4.640 0.067 0.000 0.232 150 D C -0.618 175.616 176.300 -0.110 0.000 1.107 150 D CA 0.163 53.945 54.000 -0.364 0.000 1.020 150 D CB -1.268 38.982 40.800 -0.917 0.000 1.148 150 D HN 0.167 nan 8.370 nan 0.000 0.453 151 H N 0.859 119.965 119.070 0.060 0.000 2.539 151 H HA 0.346 4.927 4.556 0.042 0.000 0.247 151 H C -0.117 175.054 175.328 -0.262 0.000 1.363 151 H CA -0.680 55.297 56.048 -0.118 0.000 1.371 151 H CB 0.131 29.771 29.762 -0.203 0.000 1.438 151 H HN 0.081 nan 8.280 nan 0.000 0.523 152 V N -0.222 119.643 119.914 -0.082 0.000 3.078 152 V HA 0.660 4.820 4.120 0.067 0.000 0.311 152 V C -0.342 175.727 176.094 -0.042 0.000 1.138 152 V CA -1.055 61.155 62.300 -0.151 0.000 1.007 152 V CB 3.403 34.998 31.823 -0.380 0.000 1.045 152 V HN 0.411 nan 8.190 nan 0.000 0.432 153 E N 2.387 122.574 120.200 -0.022 0.000 2.283 153 E HA 0.503 4.894 4.350 0.067 0.000 0.258 153 E C -1.329 175.279 176.600 0.014 0.000 0.893 153 E CA -0.430 56.006 56.400 0.060 0.000 0.798 153 E CB 2.565 32.358 29.700 0.154 0.000 1.242 153 E HN 0.800 nan 8.360 nan 0.000 0.414 154 L N 2.902 124.130 121.223 0.008 0.000 2.307 154 L HA 0.575 4.955 4.340 0.067 0.000 0.282 154 L C -0.639 176.221 176.870 -0.017 0.000 1.051 154 L CA -0.073 54.742 54.840 -0.042 0.000 0.804 154 L CB 0.874 42.894 42.059 -0.064 0.000 1.197 154 L HN 0.614 nan 8.230 nan 0.000 0.431 155 S N 2.111 117.773 115.700 -0.062 0.000 2.588 155 S HA 0.598 5.108 4.470 0.067 0.000 0.275 155 S C -1.639 172.864 174.600 -0.161 0.000 1.130 155 S CA -0.835 57.338 58.200 -0.045 0.000 0.855 155 S CB 1.046 64.288 63.200 0.069 0.000 1.116 155 S HN 0.604 nan 8.310 nan 0.000 0.472 156 W N 0.540 121.753 121.300 -0.145 0.000 2.573 156 W HA 0.679 5.381 4.660 0.069 0.000 0.326 156 W C -1.511 174.820 176.519 -0.313 0.000 1.049 156 W CA -0.228 57.064 57.345 -0.089 0.000 1.220 156 W CB 1.440 30.851 29.460 -0.082 0.000 1.373 156 W HN 0.679 nan 8.180 nan 0.000 0.507 157 W N 3.513 124.912 121.300 0.165 0.000 2.499 157 W HA 0.577 5.277 4.660 0.065 0.000 0.320 157 W C -1.212 175.307 176.519 -0.001 0.000 1.010 157 W CA -0.883 56.487 57.345 0.042 0.000 1.267 157 W CB 1.146 30.590 29.460 -0.025 0.000 1.316 157 W HN -0.164 nan 8.180 nan 0.000 0.431 158 V N 4.861 124.860 119.914 0.142 0.000 2.370 158 V HA 0.246 4.406 4.120 0.067 0.000 0.283 158 V C 0.110 176.206 176.094 0.004 0.000 1.023 158 V CA -1.038 61.259 62.300 -0.005 0.000 0.857 158 V CB 1.245 33.102 31.823 0.058 0.000 0.985 158 V HN 0.685 nan 8.190 nan 0.000 0.443 159 N N 4.103 122.756 118.700 -0.079 0.000 2.727 159 N HA -0.208 4.572 4.740 0.067 0.000 0.249 159 N C 1.177 176.750 175.510 0.104 0.000 1.048 159 N CA 1.392 54.446 53.050 0.007 0.000 0.714 159 N CB -1.139 37.352 38.487 0.006 0.000 0.959 159 N HN 1.518 nan 8.380 nan 0.000 0.544 160 G N -1.407 107.497 108.800 0.174 0.000 2.168 160 G HA2 -0.367 3.634 3.960 0.067 0.000 0.263 160 G HA3 -0.367 3.634 3.960 0.067 0.000 0.263 160 G C -0.074 175.068 174.900 0.404 0.000 0.977 160 G CA 1.095 46.337 45.100 0.236 0.000 0.659 160 G HN 0.585 nan 8.290 nan 0.000 0.533 161 K N 0.237 120.848 120.400 0.351 0.000 2.324 161 K HA 0.516 4.876 4.320 0.067 0.000 0.253 161 K C -0.179 176.380 176.600 -0.069 0.000 0.932 161 K CA -0.795 55.625 56.287 0.223 0.000 0.799 161 K CB 2.298 34.853 32.500 0.091 0.000 1.154 161 K HN 0.256 nan 8.250 nan 0.000 0.425 162 E N 2.512 122.331 120.200 -0.635 0.000 2.360 162 E HA 0.153 4.543 4.350 0.067 0.000 0.269 162 E C -0.650 175.581 176.600 -0.616 0.000 1.022 162 E CA -0.623 55.081 56.400 -1.160 0.000 0.887 162 E CB 0.805 29.601 29.700 -1.507 0.000 0.990 162 E HN 0.409 nan 8.360 nan 0.000 0.426 163 V N 2.407 121.985 119.914 -0.559 0.000 2.815 163 V HA 0.418 4.578 4.120 0.067 0.000 0.314 163 V C 0.022 175.782 176.094 -0.557 0.000 1.064 163 V CA -0.445 61.621 62.300 -0.390 0.000 0.952 163 V CB 1.816 33.532 31.823 -0.178 0.000 1.020 163 V HN 0.856 nan 8.190 nan 0.000 0.439 164 H N 0.789 119.809 119.070 -0.082 0.000 3.091 164 H HA 0.296 4.892 4.556 0.067 0.000 0.249 164 H C 1.222 176.511 175.328 -0.065 0.000 0.985 164 H CA 0.625 56.640 56.048 -0.055 0.000 1.177 164 H CB 0.963 30.695 29.762 -0.049 0.000 1.456 164 H HN 0.696 nan 8.280 nan 0.000 0.467 165 S N 0.111 115.820 115.700 0.016 0.000 2.549 165 S HA 0.323 4.833 4.470 0.067 0.000 0.283 165 S C 1.352 175.895 174.600 -0.094 0.000 1.320 165 S CA 0.842 59.020 58.200 -0.036 0.000 1.058 165 S CB 0.241 63.409 63.200 -0.053 0.000 0.882 165 S HN 0.761 nan 8.310 nan 0.000 0.498 166 G N 2.529 111.271 108.800 -0.096 0.000 2.148 166 G HA2 -0.200 3.801 3.960 0.067 0.000 0.254 166 G HA3 -0.200 3.801 3.960 0.067 0.000 0.254 166 G C -0.016 174.776 174.900 -0.180 0.000 0.981 166 G CA 0.277 45.294 45.100 -0.139 0.000 0.670 166 G HN 0.969 nan 8.290 nan 0.000 0.528 167 V N -0.218 119.621 119.914 -0.126 0.000 2.667 167 V HA 0.788 4.949 4.120 0.067 0.000 0.308 167 V C 0.333 176.423 176.094 -0.007 0.000 1.048 167 V CA -0.258 61.975 62.300 -0.112 0.000 0.928 167 V CB 2.003 33.799 31.823 -0.045 0.000 1.004 167 V HN 1.010 nan 8.190 nan 0.000 0.444 168 C N 3.164 122.482 119.300 0.030 0.000 2.811 168 C HA 0.776 5.276 4.460 0.067 0.000 0.352 168 C C -0.303 174.764 174.990 0.127 0.000 1.098 168 C CA -0.022 59.035 59.018 0.066 0.000 1.295 168 C CB 0.905 28.663 27.740 0.031 0.000 1.758 168 C HN 0.957 nan 8.230 nan 0.000 0.488 169 T N 4.403 119.036 114.554 0.132 0.000 2.863 169 T HA 0.419 4.809 4.350 0.067 0.000 0.285 169 T C -0.919 173.847 174.700 0.110 0.000 1.009 169 T CA -0.255 61.934 62.100 0.148 0.000 0.989 169 T CB 1.324 70.287 68.868 0.159 0.000 1.004 169 T HN 0.752 nan 8.240 nan 0.000 0.455 170 D N 3.974 124.439 120.400 0.109 0.000 2.525 170 D HA 0.032 4.712 4.640 0.067 0.000 0.235 170 D C -1.081 175.275 176.300 0.093 0.000 1.137 170 D CA -1.161 52.895 54.000 0.093 0.000 0.868 170 D CB 0.879 41.740 40.800 0.101 0.000 1.180 170 D HN 0.266 nan 8.370 nan 0.000 0.465 171 P HA -0.118 nan 4.420 nan 0.000 0.223 171 P C -0.058 177.293 177.300 0.085 0.000 1.151 171 P CA 1.047 64.191 63.100 0.074 0.000 0.787 171 P CB 0.673 32.406 31.700 0.055 0.000 0.788 172 Q N -0.706 119.151 119.800 0.095 0.000 2.391 172 Q HA 0.372 4.752 4.340 0.067 0.000 0.279 172 Q C -2.771 173.311 176.000 0.136 0.000 1.028 172 Q CA -2.050 53.819 55.803 0.109 0.000 0.836 172 Q CB 2.733 31.529 28.738 0.096 0.000 1.414 172 Q HN -0.031 nan 8.270 nan 0.000 0.397 173 P HA 0.234 nan 4.420 nan 0.000 0.274 173 P C -1.204 176.233 177.300 0.228 0.000 1.256 173 P CA -0.543 62.693 63.100 0.226 0.000 0.795 173 P CB 0.498 32.375 31.700 0.295 0.000 1.038 174 L N -1.963 119.369 121.223 0.182 0.000 2.329 174 L HA 0.595 4.976 4.340 0.067 0.000 0.279 174 L C -0.076 176.805 176.870 0.019 0.000 1.014 174 L CA -0.871 54.033 54.840 0.106 0.000 0.814 174 L CB 0.693 42.780 42.059 0.048 0.000 1.257 174 L HN 0.143 nan 8.230 nan 0.000 0.424 175 K N 2.280 122.632 120.400 -0.081 0.000 2.379 175 K HA 0.110 4.471 4.320 0.067 0.000 0.284 175 K C 0.494 176.964 176.600 -0.217 0.000 1.044 175 K CA 0.104 56.192 56.287 -0.331 0.000 0.974 175 K CB 1.000 33.331 32.500 -0.281 0.000 0.962 175 K HN 0.734 nan 8.250 nan 0.000 0.474 176 E N 1.722 121.769 120.200 -0.255 0.000 2.110 176 E HA -0.172 4.219 4.350 0.067 0.000 0.193 176 E C -0.019 176.496 176.600 -0.142 0.000 0.988 176 E CA 1.025 57.323 56.400 -0.170 0.000 0.804 176 E CB 0.259 29.852 29.700 -0.178 0.000 0.745 176 E HN 0.400 nan 8.360 nan 0.000 0.458 177 Q N -0.414 119.288 119.800 -0.165 0.000 2.674 177 Q HA 0.178 4.558 4.340 0.067 0.000 0.249 177 Q C -2.210 173.719 176.000 -0.117 0.000 1.011 177 Q CA -1.779 53.951 55.803 -0.122 0.000 0.734 177 Q CB 1.307 29.974 28.738 -0.119 0.000 1.201 177 Q HN 0.015 nan 8.270 nan 0.000 0.498 178 P HA -0.209 nan 4.420 nan 0.000 0.216 178 P C 0.984 178.254 177.300 -0.049 0.000 1.154 178 P CA 1.895 64.955 63.100 -0.067 0.000 0.865 178 P CB 0.366 32.041 31.700 -0.041 0.000 0.789 179 A N -1.583 121.210 122.820 -0.045 0.000 2.167 179 A HA 0.023 4.383 4.320 0.067 0.000 0.214 179 A C 1.026 178.588 177.584 -0.038 0.000 1.151 179 A CA 0.386 52.404 52.037 -0.032 0.000 0.735 179 A CB -0.922 18.062 19.000 -0.027 0.000 0.802 179 A HN 0.123 nan 8.150 nan 0.000 0.467 180 L N 1.444 122.632 121.223 -0.059 0.000 2.290 180 L HA 0.176 4.556 4.340 0.067 0.000 0.284 180 L C -0.226 176.603 176.870 -0.068 0.000 1.078 180 L CA -0.356 54.444 54.840 -0.067 0.000 0.815 180 L CB 0.776 42.780 42.059 -0.091 0.000 1.162 180 L HN 0.328 nan 8.230 nan 0.000 0.435 181 N N 2.340 121.012 118.700 -0.047 0.000 2.525 181 N HA 0.078 4.858 4.740 0.067 0.000 0.271 181 N C -0.517 174.937 175.510 -0.093 0.000 1.194 181 N CA -0.495 52.540 53.050 -0.026 0.000 0.964 181 N CB 0.568 39.059 38.487 0.006 0.000 1.126 181 N HN 0.589 nan 8.380 nan 0.000 0.452 182 D N -0.516 119.815 120.400 -0.114 0.000 3.041 182 D HA -0.165 4.515 4.640 0.067 0.000 0.220 182 D C -0.314 175.664 176.300 -0.537 0.000 1.157 182 D CA 0.773 54.476 54.000 -0.496 0.000 0.876 182 D CB -1.460 39.084 40.800 -0.427 0.000 1.107 182 D HN 0.344 nan 8.370 nan 0.000 0.422 183 S N -0.536 114.996 115.700 -0.281 0.000 2.562 183 S HA 0.308 4.819 4.470 0.067 0.000 0.281 183 S C 0.695 175.104 174.600 -0.318 0.000 1.333 183 S CA -0.372 57.655 58.200 -0.287 0.000 1.052 183 S CB 0.774 63.807 63.200 -0.278 0.000 0.884 183 S HN 0.176 nan 8.310 nan 0.000 0.506 184 R N 1.884 122.221 120.500 -0.272 0.000 2.637 184 R HA 0.348 4.728 4.340 0.067 0.000 0.269 184 R C -0.812 175.227 176.300 -0.435 0.000 1.089 184 R CA -0.082 55.912 56.100 -0.177 0.000 1.177 184 R CB 0.388 30.563 30.300 -0.209 0.000 1.091 184 R HN 0.637 nan 8.270 nan 0.000 0.540 185 Y N -0.849 119.182 120.300 -0.448 0.000 2.621 185 Y HA 0.665 5.253 4.550 0.064 0.000 0.334 185 Y C 0.061 175.525 175.900 -0.726 0.000 1.074 185 Y CA -0.922 56.794 58.100 -0.640 0.000 1.149 185 Y CB 2.015 39.950 38.460 -0.874 0.000 1.302 185 Y HN 0.590 nan 8.280 nan 0.000 0.501 186 A N 1.395 124.110 122.820 -0.174 0.000 2.475 186 A HA 0.818 5.179 4.320 0.067 0.000 0.301 186 A C -2.297 175.420 177.584 0.221 0.000 1.059 186 A CA -0.612 51.455 52.037 0.049 0.000 0.710 186 A CB 1.724 20.741 19.000 0.028 0.000 1.288 186 A HN 0.622 nan 8.150 nan 0.000 0.408 187 L N 1.424 122.835 121.223 0.314 0.000 2.493 187 L HA 0.735 5.116 4.340 0.067 0.000 0.265 187 L C -0.175 176.807 176.870 0.186 0.000 0.954 187 L CA 0.199 55.197 54.840 0.263 0.000 0.844 187 L CB 2.268 44.524 42.059 0.328 0.000 1.302 187 L HN 1.028 nan 8.230 nan 0.000 0.405 188 S N 2.359 118.147 115.700 0.146 0.000 2.648 188 S HA 0.955 5.466 4.470 0.067 0.000 0.305 188 S C -0.553 174.143 174.600 0.160 0.000 1.094 188 S CA -0.546 57.737 58.200 0.138 0.000 0.983 188 S CB 1.869 65.128 63.200 0.099 0.000 1.101 188 S HN 0.839 nan 8.310 nan 0.000 0.514 189 S N -0.081 115.751 115.700 0.220 0.000 2.579 189 S HA 0.773 5.283 4.470 0.067 0.000 0.272 189 S C -1.851 172.980 174.600 0.384 0.000 1.141 189 S CA -0.856 57.536 58.200 0.321 0.000 0.843 189 S CB 1.175 64.631 63.200 0.427 0.000 1.122 189 S HN 0.770 nan 8.310 nan 0.000 0.468 190 R N 1.197 121.852 120.500 0.257 0.000 2.686 190 R HA 0.734 5.114 4.340 0.067 0.000 0.286 190 R C -1.609 174.490 176.300 -0.334 0.000 0.969 190 R CA -0.651 55.459 56.100 0.015 0.000 0.898 190 R CB 1.480 31.751 30.300 -0.048 0.000 1.183 190 R HN 0.440 nan 8.270 nan 0.000 0.456 191 L N 1.413 122.205 121.223 -0.719 0.000 2.372 191 L HA 0.558 4.938 4.340 0.067 0.000 0.273 191 L C -1.007 175.527 176.870 -0.559 0.000 0.989 191 L CA -0.353 53.912 54.840 -0.959 0.000 0.841 191 L CB 1.347 42.325 42.059 -1.801 0.000 1.225 191 L HN 0.590 nan 8.230 nan 0.000 0.414 192 R N 4.339 124.621 120.500 -0.363 0.000 2.338 192 R HA 0.831 5.211 4.340 0.067 0.000 0.317 192 R C -1.114 175.069 176.300 -0.195 0.000 0.968 192 R CA -0.517 55.431 56.100 -0.253 0.000 0.849 192 R CB 1.453 31.646 30.300 -0.177 0.000 1.128 192 R HN 0.621 nan 8.270 nan 0.000 0.448 193 V N 0.496 120.326 119.914 -0.140 0.000 3.126 193 V HA 0.634 4.795 4.120 0.067 0.000 0.314 193 V C -0.117 175.998 176.094 0.035 0.000 1.138 193 V CA -1.012 61.264 62.300 -0.041 0.000 1.034 193 V CB 1.780 33.677 31.823 0.123 0.000 1.075 193 V HN 0.876 nan 8.190 nan 0.000 0.442 194 S N 1.093 116.844 115.700 0.086 0.000 2.576 194 S HA 0.533 5.044 4.470 0.067 0.000 0.276 194 S C 1.351 176.077 174.600 0.209 0.000 1.339 194 S CA 0.087 58.357 58.200 0.117 0.000 1.039 194 S CB 1.121 64.390 63.200 0.116 0.000 0.902 194 S HN 1.973 nan 8.310 nan 0.000 0.516 195 A N 2.295 125.216 122.820 0.169 0.000 1.940 195 A HA -0.095 4.265 4.320 0.067 0.000 0.219 195 A C 2.455 180.190 177.584 0.251 0.000 1.176 195 A CA 2.181 54.351 52.037 0.221 0.000 0.631 195 A CB -1.977 17.114 19.000 0.152 0.000 0.814 195 A HN 1.209 nan 8.150 nan 0.000 0.446 196 T N -3.620 111.055 114.554 0.201 0.000 2.788 196 T HA -0.147 4.243 4.350 0.067 0.000 0.268 196 T C 1.699 176.525 174.700 0.210 0.000 1.044 196 T CA 1.489 63.691 62.100 0.170 0.000 1.139 196 T CB -0.476 68.475 68.868 0.138 0.000 0.867 196 T HN 0.342 nan 8.240 nan 0.000 0.454 197 F N 0.521 120.561 119.950 0.150 0.000 2.163 197 F HA 0.156 4.723 4.527 0.067 0.000 0.297 197 F C 2.307 178.282 175.800 0.292 0.000 1.094 197 F CA 0.727 58.839 58.000 0.186 0.000 1.290 197 F CB -0.300 38.813 39.000 0.189 0.000 1.017 197 F HN 0.289 nan 8.300 nan 0.000 0.483 198 W N 1.435 122.909 121.300 0.290 0.000 2.388 198 W HA -0.192 4.509 4.660 0.067 0.000 0.294 198 W C 1.516 178.113 176.519 0.130 0.000 1.212 198 W CA 1.427 58.896 57.345 0.207 0.000 1.271 198 W CB -0.455 29.052 29.460 0.078 0.000 1.126 198 W HN 0.150 nan 8.180 nan 0.000 0.535 199 Q N 0.004 119.761 119.800 -0.072 0.000 2.488 199 Q HA -0.124 4.256 4.340 0.067 0.000 0.211 199 Q C 0.123 175.999 176.000 -0.206 0.000 0.967 199 Q CA 0.558 56.237 55.803 -0.207 0.000 0.926 199 Q CB -0.270 28.460 28.738 -0.015 0.000 0.992 199 Q HN 0.005 nan 8.270 nan 0.000 0.506 200 D N 1.096 121.380 120.400 -0.194 0.000 2.365 200 D HA 0.036 4.716 4.640 0.067 0.000 0.237 200 D C -1.766 174.420 176.300 -0.190 0.000 1.190 200 D CA -2.376 51.515 54.000 -0.182 0.000 0.867 200 D CB 1.248 41.920 40.800 -0.213 0.000 1.050 200 D HN -0.036 nan 8.370 nan 0.000 0.491 201 P HA -0.067 nan 4.420 nan 0.000 0.236 201 P C 0.774 178.105 177.300 0.051 0.000 1.172 201 P CA 0.503 63.564 63.100 -0.066 0.000 0.759 201 P CB 0.288 31.942 31.700 -0.077 0.000 0.843 202 R N -1.056 119.445 120.500 0.001 0.000 2.246 202 R HA 0.091 4.472 4.340 0.067 0.000 0.199 202 R C 0.485 176.817 176.300 0.054 0.000 0.984 202 R CA 0.045 56.187 56.100 0.069 0.000 1.015 202 R CB -0.274 30.023 30.300 -0.006 0.000 0.930 202 R HN 0.192 nan 8.270 nan 0.000 0.475 203 N N 1.818 120.431 118.700 -0.145 0.000 2.470 203 N HA -0.033 4.748 4.740 0.067 0.000 0.268 203 N C -0.902 174.330 175.510 -0.463 0.000 1.136 203 N CA 0.406 53.205 53.050 -0.419 0.000 0.961 203 N CB 0.615 38.644 38.487 -0.763 0.000 1.067 203 N HN 0.231 nan 8.380 nan 0.000 0.468 204 H N 3.037 121.600 119.070 -0.845 0.000 2.511 204 H HA 0.296 4.893 4.556 0.067 0.000 0.328 204 H C -1.125 173.710 175.328 -0.821 0.000 1.044 204 H CA -0.593 54.754 56.048 -1.169 0.000 1.212 204 H CB 0.452 29.246 29.762 -1.614 0.000 1.428 204 H HN 0.291 nan 8.280 nan 0.000 0.483 205 F N 4.760 124.382 119.950 -0.547 0.000 2.402 205 F HA 0.393 4.960 4.527 0.067 0.000 0.355 205 F C 0.451 176.077 175.800 -0.291 0.000 1.123 205 F CA -0.747 57.131 58.000 -0.204 0.000 1.021 205 F CB 1.309 40.395 39.000 0.144 0.000 1.160 205 F HN 0.382 nan 8.300 nan 0.000 0.451 206 R N 2.732 123.207 120.500 -0.042 0.000 2.534 206 R HA 0.672 5.052 4.340 0.067 0.000 0.301 206 R C -1.634 174.690 176.300 0.039 0.000 0.961 206 R CA -0.543 55.528 56.100 -0.048 0.000 0.871 206 R CB 1.601 31.809 30.300 -0.153 0.000 1.170 206 R HN 0.847 nan 8.270 nan 0.000 0.446 207 c N 5.750 124.240 118.600 -0.184 0.000 2.264 207 c HA 0.438 5.049 4.570 0.067 0.000 0.324 207 c C -0.516 173.420 174.090 -0.256 0.000 1.267 207 c CA -0.345 55.666 56.329 -0.529 0.000 1.618 207 c CB 0.502 42.513 42.510 -0.831 0.000 2.278 207 c HN 0.934 nan 8.230 nan 0.000 0.499 208 Q N 4.662 124.372 119.800 -0.150 0.000 2.337 208 Q HA 0.773 5.154 4.340 0.067 0.000 0.266 208 Q C -1.722 174.215 176.000 -0.105 0.000 1.023 208 Q CA -0.748 54.996 55.803 -0.097 0.000 0.829 208 Q CB 1.819 30.519 28.738 -0.064 0.000 1.306 208 Q HN 0.510 nan 8.270 nan 0.000 0.449 209 V N 2.773 122.615 119.914 -0.120 0.000 2.350 209 V HA 0.201 4.361 4.120 0.067 0.000 0.285 209 V C -0.620 175.399 176.094 -0.126 0.000 1.014 209 V CA -0.679 61.543 62.300 -0.130 0.000 0.831 209 V CB 1.258 32.982 31.823 -0.165 0.000 1.000 209 V HN 0.855 nan 8.190 nan 0.000 0.433 210 Q N 4.277 124.000 119.800 -0.128 0.000 2.314 210 Q HA 0.403 4.784 4.340 0.067 0.000 0.257 210 Q C -1.218 174.610 176.000 -0.287 0.000 0.975 210 Q CA 0.059 55.727 55.803 -0.225 0.000 0.933 210 Q CB 0.883 29.493 28.738 -0.213 0.000 1.195 210 Q HN 0.589 nan 8.270 nan 0.000 0.426 211 F N 4.635 124.305 119.950 -0.466 0.000 2.450 211 F HA 0.510 5.082 4.527 0.074 0.000 0.332 211 F C -1.578 173.897 175.800 -0.542 0.000 1.093 211 F CA -0.881 56.876 58.000 -0.406 0.000 1.003 211 F CB 0.924 39.768 39.000 -0.260 0.000 1.151 211 F HN 0.541 nan 8.300 nan 0.000 0.474 212 Y N 4.687 124.306 120.300 -1.135 0.000 2.345 212 Y HA 0.595 5.186 4.550 0.068 0.000 0.331 212 Y C 0.506 175.745 175.900 -1.100 0.000 0.959 212 Y CA -0.347 57.235 58.100 -0.863 0.000 1.204 212 Y CB 1.444 39.477 38.460 -0.713 0.000 1.135 212 Y HN 0.781 nan 8.280 nan 0.000 0.477 213 G N 2.099 110.516 108.800 -0.638 0.000 3.356 213 G HA2 0.466 4.467 3.960 0.067 0.000 0.178 213 G HA3 0.466 4.467 3.960 0.067 0.000 0.178 213 G C -0.648 174.211 174.900 -0.068 0.000 1.130 213 G CA -0.987 43.923 45.100 -0.316 0.000 0.800 213 G HN 0.406 nan 8.290 nan 0.000 0.669 214 L N 1.697 122.910 121.223 -0.016 0.000 2.461 214 L HA 0.318 4.699 4.340 0.067 0.000 0.272 214 L C 1.214 178.076 176.870 -0.013 0.000 1.197 214 L CA -0.367 54.471 54.840 -0.003 0.000 0.836 214 L CB 1.052 43.093 42.059 -0.030 0.000 1.105 214 L HN 0.611 nan 8.230 nan 0.000 0.477 215 S N 0.294 115.999 115.700 0.009 0.000 2.681 215 S HA 0.104 4.614 4.470 0.067 0.000 0.270 215 S C 0.843 175.448 174.600 0.009 0.000 1.209 215 S CA -0.603 57.602 58.200 0.007 0.000 0.988 215 S CB 1.461 64.670 63.200 0.016 0.000 1.006 215 S HN 0.746 nan 8.310 nan 0.000 0.558 216 E N 0.675 120.880 120.200 0.007 0.000 2.130 216 E HA -0.229 4.161 4.350 0.067 0.000 0.196 216 E C 0.806 177.420 176.600 0.024 0.000 0.998 216 E CA 1.403 57.809 56.400 0.010 0.000 0.806 216 E CB -0.192 29.512 29.700 0.007 0.000 0.738 216 E HN 0.647 nan 8.360 nan 0.000 0.459 217 N N 1.090 119.807 118.700 0.027 0.000 2.336 217 N HA -0.003 4.777 4.740 0.067 0.000 0.189 217 N C -0.657 174.883 175.510 0.050 0.000 1.113 217 N CA 0.222 53.293 53.050 0.034 0.000 0.858 217 N CB 0.212 38.714 38.487 0.024 0.000 0.970 217 N HN 0.125 nan 8.380 nan 0.000 0.471 218 D N 1.631 122.069 120.400 0.063 0.000 2.382 218 D HA 0.054 4.734 4.640 0.067 0.000 0.245 218 D C 0.315 176.697 176.300 0.137 0.000 1.120 218 D CA 0.227 54.283 54.000 0.094 0.000 0.890 218 D CB 0.827 41.692 40.800 0.108 0.000 1.201 218 D HN 0.078 nan 8.370 nan 0.000 0.433 219 E N 1.050 121.332 120.200 0.136 0.000 2.398 219 E HA 0.201 4.592 4.350 0.067 0.000 0.263 219 E C -0.507 176.256 176.600 0.271 0.000 1.046 219 E CA 0.074 56.559 56.400 0.141 0.000 0.908 219 E CB 0.845 30.587 29.700 0.069 0.000 0.963 219 E HN 0.333 nan 8.360 nan 0.000 0.431 220 W N 2.901 124.202 121.300 0.002 0.000 3.097 220 W HA 0.150 4.845 4.660 0.059 0.000 0.325 220 W C -0.822 175.695 176.519 -0.003 0.000 1.056 220 W CA -0.478 56.865 57.345 -0.003 0.000 1.254 220 W CB 1.511 30.970 29.460 -0.001 0.000 1.202 220 W HN 0.638 nan 8.180 nan 0.000 0.400 221 T N -0.153 114.107 114.554 -0.489 0.000 3.337 221 T HA 0.183 4.573 4.350 0.067 0.000 0.299 221 T C 0.162 174.615 174.700 -0.413 0.000 0.998 221 T CA -0.151 61.769 62.100 -0.301 0.000 0.948 221 T CB 0.604 69.368 68.868 -0.173 0.000 1.170 221 T HN 0.225 nan 8.240 nan 0.000 0.508 222 Q N 1.501 120.811 119.800 -0.816 0.000 2.382 222 Q HA 0.266 4.647 4.340 0.067 0.000 0.229 222 Q C 0.803 176.747 176.000 -0.094 0.000 1.006 222 Q CA -0.337 55.166 55.803 -0.501 0.000 0.916 222 Q CB 1.009 29.323 28.738 -0.708 0.000 1.235 222 Q HN 0.158 nan 8.270 nan 0.000 0.512 223 D N 0.607 120.999 120.400 -0.014 0.000 2.117 223 D HA -0.106 4.574 4.640 0.067 0.000 0.197 223 D C 0.293 176.678 176.300 0.142 0.000 0.987 223 D CA 0.934 54.968 54.000 0.057 0.000 0.829 223 D CB 0.405 41.228 40.800 0.039 0.000 0.961 223 D HN 0.465 nan 8.370 nan 0.000 0.460 224 R N -0.071 120.556 120.500 0.212 0.000 2.637 224 R HA 0.545 4.925 4.340 0.067 0.000 0.269 224 R C 0.089 176.575 176.300 0.311 0.000 1.089 224 R CA -0.505 55.734 56.100 0.232 0.000 1.177 224 R CB 0.489 30.925 30.300 0.227 0.000 1.091 224 R HN -0.087 nan 8.270 nan 0.000 0.540 225 A N 1.816 124.722 122.820 0.144 0.000 2.540 225 A HA 0.016 4.376 4.320 0.067 0.000 0.239 225 A C 0.142 177.603 177.584 -0.204 0.000 1.061 225 A CA -0.143 51.916 52.037 0.037 0.000 0.758 225 A CB 0.056 19.047 19.000 -0.015 0.000 0.991 225 A HN 0.776 nan 8.150 nan 0.000 0.502 226 K N 3.956 124.086 120.400 -0.450 0.000 2.466 226 K HA 0.055 4.416 4.320 0.067 0.000 0.278 226 K C -2.012 174.148 176.600 -0.732 0.000 1.048 226 K CA -0.906 54.660 56.287 -1.202 0.000 1.088 226 K CB 0.411 32.520 32.500 -0.652 0.000 0.884 226 K HN 0.448 nan 8.250 nan 0.000 0.478 227 P HA -0.003 nan 4.420 nan 0.000 0.230 227 P C -0.119 177.122 177.300 -0.099 0.000 1.791 227 P CA -0.274 62.616 63.100 -0.349 0.000 1.020 227 P CB -0.241 31.253 31.700 -0.343 0.000 1.977 228 V N -0.633 119.217 119.914 -0.106 0.000 3.214 228 V HA 0.380 4.540 4.120 0.067 0.000 0.306 228 V C 0.615 176.724 176.094 0.026 0.000 1.078 228 V CA -0.410 61.860 62.300 -0.049 0.000 1.077 228 V CB -0.264 31.513 31.823 -0.077 0.000 1.121 228 V HN 0.119 nan 8.190 nan 0.000 0.468 229 T N 4.172 118.686 114.554 -0.065 0.000 2.871 229 T HA 0.368 4.759 4.350 0.067 0.000 0.296 229 T C -0.028 174.604 174.700 -0.113 0.000 0.998 229 T CA 0.465 62.467 62.100 -0.162 0.000 1.162 229 T CB -0.537 68.226 68.868 -0.175 0.000 0.947 229 T HN 1.028 nan 8.240 nan 0.000 0.536 230 Q N 2.226 121.964 119.800 -0.103 0.000 2.633 230 Q HA 0.542 4.922 4.340 0.067 0.000 0.289 230 Q C -1.687 174.247 176.000 -0.109 0.000 0.940 230 Q CA -1.053 54.697 55.803 -0.087 0.000 0.785 230 Q CB 1.141 29.861 28.738 -0.030 0.000 1.467 230 Q HN 0.484 nan 8.270 nan 0.000 0.401 231 I N 1.608 122.111 120.570 -0.113 0.000 2.336 231 I HA 0.468 4.678 4.170 0.067 0.000 0.292 231 I C -0.733 175.327 176.117 -0.095 0.000 0.991 231 I CA -1.147 60.083 61.300 -0.118 0.000 1.227 231 I CB 1.792 39.715 38.000 -0.128 0.000 1.366 231 I HN 0.366 nan 8.210 nan 0.000 0.466 232 V N 5.389 125.245 119.914 -0.096 0.000 2.495 232 V HA 0.591 4.751 4.120 0.067 0.000 0.298 232 V C -0.118 175.920 176.094 -0.093 0.000 1.031 232 V CA -0.363 61.885 62.300 -0.087 0.000 0.871 232 V CB 1.810 33.577 31.823 -0.092 0.000 0.988 232 V HN 0.905 nan 8.190 nan 0.000 0.432 233 S N 2.875 118.528 115.700 -0.078 0.000 2.618 233 S HA 0.991 5.501 4.470 0.067 0.000 0.277 233 S C -0.701 173.867 174.600 -0.052 0.000 1.138 233 S CA -0.395 57.756 58.200 -0.081 0.000 0.844 233 S CB 2.356 65.503 63.200 -0.088 0.000 1.127 233 S HN 1.487 nan 8.310 nan 0.000 0.474 234 A N 0.737 123.524 122.820 -0.056 0.000 2.498 234 A HA 0.905 5.265 4.320 0.067 0.000 0.298 234 A C -0.851 176.739 177.584 0.010 0.000 1.075 234 A CA -0.795 51.230 52.037 -0.020 0.000 0.714 234 A CB 1.529 20.501 19.000 -0.046 0.000 1.299 234 A HN 1.085 nan 8.150 nan 0.000 0.407 235 E N 0.034 120.283 120.200 0.081 0.000 2.429 235 E HA 0.814 5.204 4.350 0.067 0.000 0.276 235 E C -0.809 175.926 176.600 0.225 0.000 0.953 235 E CA -0.991 55.486 56.400 0.128 0.000 0.787 235 E CB 2.145 31.954 29.700 0.182 0.000 1.307 235 E HN 1.423 nan 8.360 nan 0.000 0.458 236 A N 0.726 123.705 122.820 0.265 0.000 2.572 236 A HA 0.649 5.010 4.320 0.067 0.000 0.295 236 A C -2.194 175.659 177.584 0.449 0.000 1.072 236 A CA -0.847 51.451 52.037 0.434 0.000 0.691 236 A CB 0.931 20.207 19.000 0.461 0.000 1.291 236 A HN 0.561 nan 8.150 nan 0.000 0.404 237 W N 0.629 122.147 121.300 0.364 0.000 2.689 237 W HA 0.587 5.288 4.660 0.068 0.000 0.340 237 W C 0.837 177.349 176.519 -0.011 0.000 1.060 237 W CA 0.132 57.616 57.345 0.233 0.000 1.218 237 W CB 1.694 31.216 29.460 0.104 0.000 1.410 237 W HN 1.105 nan 8.180 nan 0.000 0.528 238 G N 1.740 110.587 108.800 0.079 0.000 2.690 238 G HA2 0.460 4.460 3.960 0.067 0.000 0.239 238 G HA3 0.460 4.460 3.960 0.067 0.000 0.239 238 G C -0.606 173.944 174.900 -0.583 0.000 1.233 238 G CA -0.606 44.158 45.100 -0.559 0.000 0.847 238 G HN 0.557 nan 8.290 nan 0.000 0.588 239 R N 0.155 120.129 120.500 -0.877 0.000 2.522 239 R HA 0.591 4.971 4.340 0.067 0.000 0.283 239 R C 0.502 176.629 176.300 -0.288 0.000 1.074 239 R CA -0.257 55.595 56.100 -0.413 0.000 0.925 239 R CB 1.240 31.394 30.300 -0.243 0.000 1.205 239 R HN 0.478 nan 8.270 nan 0.000 0.436 240 A N 1.766 124.492 122.820 -0.157 0.000 1.908 240 A HA -0.105 4.255 4.320 0.067 0.000 0.218 240 A C 0.474 178.035 177.584 -0.037 0.000 1.181 240 A CA 2.209 54.193 52.037 -0.087 0.000 0.627 240 A CB -0.359 18.603 19.000 -0.062 0.000 0.818 240 A HN 0.883 nan 8.150 nan 0.000 0.445 241 D N 0.000 120.388 120.400 -0.021 0.000 6.856 241 D HA 0.000 4.681 4.640 0.067 0.000 0.175 241 D CA 0.000 54.012 54.000 0.019 0.000 0.868 241 D CB 0.000 40.812 40.800 0.021 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683