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 1ztx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQDVS TAVAWYQQKP GQSPKLLISW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD YTLTISSVQA EDLALYYcQQ HYTTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 1.097 121.667 120.570 -0.001 0.000 2.452 2 I HA 0.147 4.314 4.170 -0.005 0.000 0.287 2 I C 0.204 176.308 176.117 -0.021 0.000 1.079 2 I CA -0.362 60.931 61.300 -0.011 0.000 1.387 2 I CB 0.739 38.727 38.000 -0.020 0.000 1.404 2 I HN -0.040 nan 8.210 nan 0.000 0.522 3 V N 7.794 127.701 119.914 -0.012 0.000 2.407 3 V HA 0.290 4.407 4.120 -0.005 0.000 0.278 3 V C 0.339 176.424 176.094 -0.015 0.000 1.037 3 V CA -0.504 61.794 62.300 -0.004 0.000 0.900 3 V CB 1.263 33.093 31.823 0.011 0.000 0.983 3 V HN 0.556 nan 8.190 nan 0.000 0.459 4 M N 4.262 123.852 119.600 -0.016 0.000 2.088 4 M HA 0.331 4.808 4.480 -0.005 0.000 0.346 4 M C -0.051 176.256 176.300 0.012 0.000 1.111 4 M CA 0.001 55.283 55.300 -0.031 0.000 1.017 4 M CB 0.886 33.440 32.600 -0.077 0.000 1.568 4 M HN 0.663 nan 8.290 nan 0.000 0.445 5 T N 4.402 118.969 114.554 0.022 0.000 2.786 5 T HA 0.513 4.860 4.350 -0.005 0.000 0.283 5 T C -0.342 174.398 174.700 0.067 0.000 0.992 5 T CA -0.455 61.674 62.100 0.049 0.000 0.954 5 T CB 0.917 69.816 68.868 0.052 0.000 0.934 5 T HN 0.690 nan 8.240 nan 0.000 0.440 6 Q N 2.424 122.271 119.800 0.079 0.000 2.212 6 Q HA 0.520 4.856 4.340 -0.005 0.000 0.238 6 Q C 0.546 176.609 176.000 0.105 0.000 0.955 6 Q CA -1.001 54.869 55.803 0.112 0.000 0.906 6 Q CB 1.315 30.124 28.738 0.119 0.000 1.215 6 Q HN 0.882 nan 8.270 nan 0.000 0.478 7 S N -0.413 115.353 115.700 0.109 0.000 2.580 7 S HA -0.015 4.452 4.470 -0.005 0.000 0.266 7 S C -0.225 174.408 174.600 0.055 0.000 1.354 7 S CA -0.541 57.724 58.200 0.107 0.000 1.008 7 S CB -0.231 63.015 63.200 0.076 0.000 0.898 7 S HN 0.718 nan 8.310 nan 0.000 0.555 8 H N -1.067 118.042 119.070 0.064 0.000 3.199 8 H HA -0.018 4.535 4.556 -0.005 0.000 0.267 8 H C 1.061 176.427 175.328 0.062 0.000 0.848 8 H CA 0.522 56.617 56.048 0.078 0.000 1.426 8 H CB 0.116 29.930 29.762 0.087 0.000 1.350 8 H HN 0.822 nan 8.280 nan 0.000 0.527 9 K N 2.606 123.052 120.400 0.077 0.000 2.113 9 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 9 K C -0.324 176.066 176.600 -0.350 0.000 1.047 9 K CA 1.164 57.366 56.287 -0.142 0.000 0.928 9 K CB 0.113 32.532 32.500 -0.136 0.000 0.716 9 K HN 0.576 nan 8.250 nan 0.000 0.446 10 F N 1.622 121.609 119.950 0.061 0.000 2.319 10 F HA 0.254 4.778 4.527 -0.006 0.000 0.356 10 F C -0.224 175.645 175.800 0.114 0.000 1.100 10 F CA -1.232 56.812 58.000 0.073 0.000 1.220 10 F CB 0.622 39.666 39.000 0.073 0.000 1.506 10 F HN -0.042 nan 8.300 nan 0.000 0.512 11 M N -0.009 119.648 119.600 0.095 0.000 2.444 11 M HA 0.801 5.278 4.480 -0.005 0.000 0.319 11 M C -0.435 175.936 176.300 0.119 0.000 1.183 11 M CA 0.112 55.464 55.300 0.087 0.000 1.032 11 M CB 1.550 34.024 32.600 -0.212 0.000 1.569 11 M HN 0.062 nan 8.290 nan 0.000 0.468 12 S N -0.135 115.647 115.700 0.137 0.000 2.634 12 S HA 0.903 5.369 4.470 -0.005 0.000 0.296 12 S C -0.733 173.909 174.600 0.069 0.000 1.104 12 S CA -0.680 57.592 58.200 0.119 0.000 0.920 12 S CB 2.096 65.388 63.200 0.153 0.000 1.111 12 S HN 0.970 nan 8.310 nan 0.000 0.493 13 T N 0.561 115.144 114.554 0.048 0.000 2.733 13 T HA 0.559 4.905 4.350 -0.005 0.000 0.312 13 T C -1.793 172.907 174.700 0.000 0.000 1.590 13 T CA -0.568 61.538 62.100 0.011 0.000 1.005 13 T CB 0.953 69.803 68.868 -0.029 0.000 1.528 13 T HN 0.752 nan 8.240 nan 0.000 0.496 14 S N 1.181 116.870 115.700 -0.019 0.000 2.501 14 S HA 0.702 5.169 4.470 -0.005 0.000 0.301 14 S C -0.046 174.526 174.600 -0.046 0.000 1.096 14 S CA -0.788 57.392 58.200 -0.033 0.000 1.063 14 S CB 1.304 64.487 63.200 -0.027 0.000 1.042 14 S HN 0.753 nan 8.310 nan 0.000 0.494 15 V N 2.918 122.800 119.914 -0.053 0.000 2.726 15 V HA 0.297 4.414 4.120 -0.005 0.000 0.304 15 V C 1.741 177.805 176.094 -0.050 0.000 1.115 15 V CA 1.979 64.248 62.300 -0.052 0.000 1.264 15 V CB -0.288 31.504 31.823 -0.052 0.000 0.867 15 V HN 1.566 nan 8.190 nan 0.000 0.498 16 G N 3.215 111.981 108.800 -0.055 0.000 2.241 16 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.244 16 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.244 16 G C 0.219 175.082 174.900 -0.062 0.000 0.998 16 G CA 0.244 45.311 45.100 -0.054 0.000 0.621 16 G HN 0.667 nan 8.290 nan 0.000 0.519 17 D N 0.572 120.933 120.400 -0.064 0.000 2.414 17 D HA 0.479 5.116 4.640 -0.005 0.000 0.251 17 D C 0.820 177.063 176.300 -0.094 0.000 1.252 17 D CA -0.126 53.835 54.000 -0.066 0.000 0.999 17 D CB 0.383 41.151 40.800 -0.053 0.000 1.093 17 D HN 0.392 nan 8.370 nan 0.000 0.515 18 R N 0.049 120.493 120.500 -0.092 0.000 2.460 18 R HA 0.505 4.842 4.340 -0.005 0.000 0.303 18 R C -0.344 175.882 176.300 -0.123 0.000 0.968 18 R CA -0.882 55.145 56.100 -0.121 0.000 0.889 18 R CB 1.740 31.979 30.300 -0.101 0.000 1.123 18 R HN 0.215 nan 8.270 nan 0.000 0.455 19 V N -1.507 118.304 119.914 -0.171 0.000 3.074 19 V HA 0.764 4.881 4.120 -0.005 0.000 0.314 19 V C -0.544 175.426 176.094 -0.206 0.000 1.117 19 V CA -0.745 61.455 62.300 -0.166 0.000 1.014 19 V CB 2.466 34.178 31.823 -0.185 0.000 1.057 19 V HN 0.687 nan 8.190 nan 0.000 0.438 20 S N 3.271 118.863 115.700 -0.179 0.000 2.776 20 S HA 0.658 5.125 4.470 -0.005 0.000 0.284 20 S C -0.920 173.568 174.600 -0.187 0.000 1.160 20 S CA -0.379 57.702 58.200 -0.197 0.000 1.051 20 S CB 1.061 64.186 63.200 -0.125 0.000 1.037 20 S HN 0.672 nan 8.310 nan 0.000 0.485 21 I N 3.928 124.333 120.570 -0.275 0.000 2.331 21 I HA 0.358 4.524 4.170 -0.005 0.000 0.292 21 I C 1.104 177.201 176.117 -0.034 0.000 0.998 21 I CA -0.372 60.824 61.300 -0.172 0.000 1.267 21 I CB 0.834 38.721 38.000 -0.190 0.000 1.386 21 I HN 0.654 nan 8.210 nan 0.000 0.476 22 T N 2.427 117.058 114.554 0.129 0.000 2.944 22 T HA 0.599 4.946 4.350 -0.005 0.000 0.284 22 T C -0.308 174.637 174.700 0.409 0.000 1.010 22 T CA -0.710 61.545 62.100 0.258 0.000 1.025 22 T CB 2.047 71.003 68.868 0.148 0.000 1.079 22 T HN 0.681 nan 8.240 nan 0.000 0.516 23 c N 1.818 120.657 118.600 0.399 0.000 2.551 23 c HA 0.736 5.303 4.570 -0.005 0.000 0.332 23 c C -0.736 173.471 174.090 0.196 0.000 1.139 23 c CA -0.718 55.748 56.329 0.230 0.000 1.328 23 c CB 0.377 42.902 42.510 0.026 0.000 1.903 23 c HN 1.153 nan 8.230 nan 0.000 0.459 24 K N 4.332 124.800 120.400 0.114 0.000 2.270 24 K HA 0.811 5.127 4.320 -0.005 0.000 0.255 24 K C -0.644 175.986 176.600 0.049 0.000 0.936 24 K CA -0.197 56.151 56.287 0.101 0.000 0.809 24 K CB 1.708 34.252 32.500 0.074 0.000 1.131 24 K HN 0.867 nan 8.250 nan 0.000 0.427 25 A N 1.922 124.772 122.820 0.050 0.000 2.337 25 A HA 0.285 4.602 4.320 -0.005 0.000 0.329 25 A C 0.753 178.336 177.584 -0.003 0.000 1.146 25 A CA -0.548 51.481 52.037 -0.012 0.000 0.800 25 A CB 1.124 20.085 19.000 -0.065 0.000 1.220 25 A HN 0.894 nan 8.150 nan 0.000 0.472 26 S N 0.937 116.631 115.700 -0.010 0.000 2.493 26 S HA -0.079 4.388 4.470 -0.005 0.000 0.243 26 S C 0.583 175.178 174.600 -0.008 0.000 0.991 26 S CA 1.355 59.554 58.200 -0.002 0.000 0.957 26 S CB -0.695 62.506 63.200 0.001 0.000 0.756 26 S HN 0.934 nan 8.310 nan 0.000 0.521 27 Q N -0.830 118.954 119.800 -0.026 0.000 2.630 27 Q HA 0.421 4.758 4.340 -0.005 0.000 0.295 27 Q C -1.956 173.986 176.000 -0.097 0.000 0.944 27 Q CA -1.114 54.664 55.803 -0.041 0.000 0.766 27 Q CB 0.363 29.088 28.738 -0.022 0.000 1.471 27 Q HN -0.030 nan 8.270 nan 0.000 0.416 28 D N 1.373 121.699 120.400 -0.123 0.000 2.389 28 D HA 0.065 4.702 4.640 -0.005 0.000 0.263 28 D C 0.512 176.510 176.300 -0.505 0.000 1.255 28 D CA 0.114 54.001 54.000 -0.188 0.000 0.914 28 D CB 1.237 41.953 40.800 -0.139 0.000 1.116 28 D HN 0.495 nan 8.370 nan 0.000 0.502 29 V N 1.519 121.153 119.914 -0.467 0.000 3.170 29 V HA 0.149 4.265 4.120 -0.005 0.000 0.354 29 V C 0.940 176.650 176.094 -0.640 0.000 1.350 29 V CA -0.225 61.565 62.300 -0.850 0.000 1.244 29 V CB -0.605 30.912 31.823 -0.510 0.000 1.222 29 V HN 0.616 nan 8.190 nan 0.000 0.478 30 S N 1.296 116.734 115.700 -0.436 0.000 3.317 30 S HA -0.337 4.129 4.470 -0.005 0.000 0.358 30 S C 1.150 175.846 174.600 0.161 0.000 0.945 30 S CA 1.353 59.524 58.200 -0.047 0.000 1.279 30 S CB -1.471 61.786 63.200 0.095 0.000 0.905 30 S HN 1.398 nan 8.310 nan 0.000 0.507 31 T N -1.696 112.995 114.554 0.229 0.000 7.679 31 T HA -0.297 4.049 4.350 -0.005 0.000 0.300 31 T C 0.379 175.122 174.700 0.073 0.000 2.098 31 T CA 1.699 64.022 62.100 0.370 0.000 3.313 31 T CB -1.596 67.532 68.868 0.434 0.000 1.898 31 T HN 1.834 nan 8.240 nan 0.000 1.144 32 A N 1.470 124.056 122.820 -0.391 0.000 2.990 32 A HA 0.557 4.874 4.320 -0.005 0.000 0.282 32 A C 0.119 176.790 177.584 -1.523 0.000 1.688 32 A CA -0.021 51.230 52.037 -1.311 0.000 1.391 32 A CB 0.032 18.345 19.000 -1.144 0.000 1.112 32 A HN 0.435 nan 8.150 nan 0.000 0.588 33 V N 0.758 119.995 119.914 -1.128 0.000 2.760 33 V HA 0.759 4.876 4.120 -0.005 0.000 0.309 33 V C 0.167 176.034 176.094 -0.378 0.000 1.077 33 V CA -0.200 61.575 62.300 -0.876 0.000 0.910 33 V CB 1.867 33.022 31.823 -1.113 0.000 1.008 33 V HN 0.941 nan 8.190 nan 0.000 0.424 34 A N 3.270 125.883 122.820 -0.346 0.000 2.384 34 A HA 0.966 5.283 4.320 -0.005 0.000 0.312 34 A C -1.992 175.310 177.584 -0.469 0.000 1.113 34 A CA -0.572 51.307 52.037 -0.262 0.000 0.779 34 A CB 1.385 20.199 19.000 -0.310 0.000 1.307 34 A HN 0.784 nan 8.150 nan 0.000 0.436 35 W N -0.212 120.908 121.300 -0.300 0.000 2.785 35 W HA 0.664 5.320 4.660 -0.006 0.000 0.333 35 W C -1.299 175.064 176.519 -0.259 0.000 1.062 35 W CA 0.043 57.306 57.345 -0.137 0.000 1.233 35 W CB 1.525 31.015 29.460 0.051 0.000 1.413 35 W HN 0.609 nan 8.180 nan 0.000 0.489 36 Y N 1.003 121.576 120.300 0.455 0.000 2.524 36 Y HA 0.447 4.995 4.550 -0.004 0.000 0.344 36 Y C -0.052 176.038 175.900 0.317 0.000 1.012 36 Y CA -1.399 56.891 58.100 0.317 0.000 1.068 36 Y CB 2.085 40.686 38.460 0.234 0.000 1.249 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.328 122.309 119.800 0.302 0.000 2.333 37 Q HA 0.392 4.728 4.340 -0.005 0.000 0.267 37 Q C -1.601 174.385 176.000 -0.024 0.000 1.012 37 Q CA -0.874 54.905 55.803 -0.040 0.000 0.824 37 Q CB 1.893 30.594 28.738 -0.062 0.000 1.290 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 3.754 123.490 119.800 -0.107 0.000 2.290 38 Q HA 0.364 4.701 4.340 -0.005 0.000 0.269 38 Q C -1.528 174.432 176.000 -0.067 0.000 1.016 38 Q CA -0.519 55.271 55.803 -0.021 0.000 0.754 38 Q CB 1.446 30.243 28.738 0.098 0.000 1.247 38 Q HN 0.498 nan 8.270 nan 0.000 0.451 39 K N 4.045 124.417 120.400 -0.046 0.000 2.110 39 K HA 0.431 4.748 4.320 -0.005 0.000 0.263 39 K C -2.489 174.107 176.600 -0.007 0.000 0.975 39 K CA -2.007 54.262 56.287 -0.030 0.000 0.895 39 K CB 1.056 33.544 32.500 -0.020 0.000 1.060 39 K HN 0.435 nan 8.250 nan 0.000 0.448 40 P HA -0.154 nan 4.420 nan 0.000 0.257 40 P C 0.138 177.443 177.300 0.010 0.000 1.153 40 P CA 1.214 64.325 63.100 0.018 0.000 0.762 40 P CB 0.096 31.813 31.700 0.029 0.000 0.743 41 G N 2.220 111.025 108.800 0.009 0.000 2.338 41 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.296 41 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.296 41 G C -0.262 174.633 174.900 -0.007 0.000 1.040 41 G CA -0.188 44.913 45.100 0.001 0.000 1.004 41 G HN 0.599 nan 8.290 nan 0.000 0.509 42 Q N -0.954 118.838 119.800 -0.012 0.000 2.418 42 Q HA 0.530 4.867 4.340 -0.005 0.000 0.282 42 Q C -0.293 175.690 176.000 -0.028 0.000 1.044 42 Q CA -0.777 55.016 55.803 -0.017 0.000 0.813 42 Q CB 1.858 30.589 28.738 -0.012 0.000 1.428 42 Q HN 0.272 nan 8.270 nan 0.000 0.402 43 S N 1.988 117.669 115.700 -0.032 0.000 2.585 43 S HA 0.327 4.794 4.470 -0.005 0.000 0.273 43 S C -2.302 172.273 174.600 -0.042 0.000 1.339 43 S CA -0.824 57.346 58.200 -0.050 0.000 1.028 43 S CB 0.223 63.397 63.200 -0.044 0.000 0.906 43 S HN 0.318 nan 8.310 nan 0.000 0.528 44 P HA 0.207 nan 4.420 nan 0.000 0.269 44 P C -0.784 176.542 177.300 0.043 0.000 1.215 44 P CA -0.169 62.907 63.100 -0.040 0.000 0.780 44 P CB 0.425 32.004 31.700 -0.201 0.000 0.898 45 K N 1.922 122.411 120.400 0.149 0.000 2.426 45 K HA 0.379 4.696 4.320 -0.005 0.000 0.254 45 K C -0.746 176.055 176.600 0.334 0.000 0.936 45 K CA -1.073 55.325 56.287 0.185 0.000 0.801 45 K CB 1.450 34.004 32.500 0.091 0.000 1.139 45 K HN 0.306 nan 8.250 nan 0.000 0.424 46 L N 3.941 125.386 121.223 0.370 0.000 2.455 46 L HA 0.108 4.445 4.340 -0.005 0.000 0.272 46 L C 0.424 177.393 176.870 0.165 0.000 1.174 46 L CA 0.656 55.654 54.840 0.262 0.000 0.869 46 L CB 0.055 42.197 42.059 0.139 0.000 1.130 46 L HN 0.735 nan 8.230 nan 0.000 0.474 47 L N 4.970 126.234 121.223 0.068 0.000 2.519 47 L HA 0.331 4.668 4.340 -0.005 0.000 0.194 47 L C -0.137 176.799 176.870 0.110 0.000 1.072 47 L CA -0.059 54.832 54.840 0.086 0.000 0.845 47 L CB 0.208 42.347 42.059 0.133 0.000 1.138 47 L HN 0.429 nan 8.230 nan 0.000 0.487 48 I N -0.109 120.527 120.570 0.111 0.000 2.686 48 I HA 0.301 4.468 4.170 -0.005 0.000 0.295 48 I C -0.490 175.678 176.117 0.085 0.000 1.114 48 I CA -0.294 61.099 61.300 0.156 0.000 1.038 48 I CB 1.915 40.084 38.000 0.282 0.000 1.238 48 I HN 0.055 nan 8.210 nan 0.000 0.420 49 S N 2.347 118.118 115.700 0.117 0.000 2.542 49 S HA 0.631 5.098 4.470 -0.005 0.000 0.293 49 S C -1.177 173.634 174.600 0.351 0.000 1.089 49 S CA -0.511 57.757 58.200 0.114 0.000 0.961 49 S CB 1.231 64.443 63.200 0.020 0.000 1.062 49 S HN 0.671 nan 8.310 nan 0.000 0.483 50 W N 1.275 122.752 121.300 0.295 0.000 5.963 50 W HA -0.150 4.507 4.660 -0.005 0.000 0.400 50 W C 1.454 178.076 176.519 0.171 0.000 1.530 50 W CA 1.140 58.613 57.345 0.213 0.000 1.004 50 W CB -1.866 27.700 29.460 0.176 0.000 2.706 50 W HN 1.814 nan 8.180 nan 0.000 1.495 51 A N -2.275 120.738 122.820 0.322 0.000 2.066 51 A HA -0.474 3.842 4.320 -0.005 0.000 0.231 51 A C 1.782 179.567 177.584 0.336 0.000 0.465 51 A CA 3.487 55.764 52.037 0.400 0.000 1.110 51 A CB -2.002 17.283 19.000 0.474 0.000 1.434 51 A HN 1.552 nan 8.150 nan 0.000 0.706 52 S N -2.709 113.160 115.700 0.282 0.000 2.649 52 S HA 0.357 4.823 4.470 -0.005 0.000 0.246 52 S C 0.435 175.140 174.600 0.175 0.000 1.057 52 S CA 1.018 59.337 58.200 0.198 0.000 1.051 52 S CB -0.057 63.233 63.200 0.151 0.000 1.018 52 S HN 0.960 nan 8.310 nan 0.000 0.569 53 T N 3.858 118.536 114.554 0.207 0.000 2.769 53 T HA 0.226 4.572 4.350 -0.005 0.000 0.293 53 T C -0.092 174.703 174.700 0.159 0.000 0.931 53 T CA -0.067 62.135 62.100 0.169 0.000 1.139 53 T CB 0.295 69.276 68.868 0.189 0.000 0.881 53 T HN 0.356 nan 8.240 nan 0.000 0.532 54 R N 3.272 123.854 120.500 0.137 0.000 2.267 54 R HA 0.136 4.473 4.340 -0.005 0.000 0.319 54 R C 0.265 176.667 176.300 0.170 0.000 1.067 54 R CA -0.487 55.696 56.100 0.139 0.000 0.936 54 R CB 0.344 30.711 30.300 0.112 0.000 1.006 54 R HN 0.760 nan 8.270 nan 0.000 0.452 55 H N 1.941 121.036 119.070 0.042 0.000 2.757 55 H HA 0.021 4.573 4.556 -0.006 0.000 0.370 55 H C -0.009 175.328 175.328 0.013 0.000 1.172 55 H CA 0.033 56.098 56.048 0.029 0.000 1.426 55 H CB 0.924 30.699 29.762 0.021 0.000 1.438 55 H HN 0.737 nan 8.280 nan 0.000 0.612 56 T N -0.019 114.401 114.554 -0.222 0.000 2.898 56 T HA 0.274 4.621 4.350 -0.005 0.000 0.301 56 T C 1.125 175.676 174.700 -0.247 0.000 1.049 56 T CA -0.006 61.972 62.100 -0.203 0.000 1.095 56 T CB 0.937 69.692 68.868 -0.190 0.000 0.976 56 T HN 0.869 nan 8.240 nan 0.000 0.539 57 G N 0.313 109.032 108.800 -0.135 0.000 2.147 57 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.244 57 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.244 57 G C -0.081 174.756 174.900 -0.105 0.000 1.005 57 G CA -0.050 44.982 45.100 -0.112 0.000 0.713 57 G HN 1.177 nan 8.290 nan 0.000 0.515 58 V N 2.148 122.007 119.914 -0.090 0.000 2.443 58 V HA 0.491 4.608 4.120 -0.005 0.000 0.293 58 V C -1.645 174.427 176.094 -0.036 0.000 1.021 58 V CA -1.552 60.675 62.300 -0.121 0.000 0.848 58 V CB 2.198 33.959 31.823 -0.103 0.000 0.998 58 V HN 0.238 nan 8.190 nan 0.000 0.424 59 P HA 0.099 nan 4.420 nan 0.000 0.268 59 P C 0.091 177.516 177.300 0.208 0.000 1.204 59 P CA -0.040 63.136 63.100 0.127 0.000 0.768 59 P CB 0.763 32.579 31.700 0.194 0.000 0.842 60 D N 2.598 123.076 120.400 0.130 0.000 2.411 60 D HA -0.205 4.432 4.640 -0.005 0.000 0.226 60 D C 1.472 177.838 176.300 0.110 0.000 0.988 60 D CA 0.778 54.845 54.000 0.112 0.000 0.938 60 D CB -0.565 40.273 40.800 0.062 0.000 0.883 60 D HN 0.502 nan 8.370 nan 0.000 0.525 61 R N -0.459 120.124 120.500 0.138 0.000 2.280 61 R HA 0.050 4.386 4.340 -0.005 0.000 0.207 61 R C -0.294 175.945 176.300 -0.101 0.000 1.043 61 R CA 0.202 56.302 56.100 0.000 0.000 1.006 61 R CB -0.437 29.833 30.300 -0.050 0.000 0.885 61 R HN 0.053 nan 8.270 nan 0.000 0.467 62 F N 2.254 122.182 119.950 -0.037 0.000 2.361 62 F HA 0.303 4.827 4.527 -0.005 0.000 0.364 62 F C 0.117 175.884 175.800 -0.055 0.000 1.120 62 F CA -0.454 57.510 58.000 -0.060 0.000 1.102 62 F CB 1.682 40.668 39.000 -0.024 0.000 1.183 62 F HN -0.011 nan 8.300 nan 0.000 0.476 63 T N 0.148 114.715 114.554 0.021 0.000 2.893 63 T HA 0.856 5.202 4.350 -0.005 0.000 0.293 63 T C -0.197 174.472 174.700 -0.051 0.000 1.027 63 T CA -0.945 61.161 62.100 0.010 0.000 0.988 63 T CB 1.805 70.667 68.868 -0.011 0.000 1.043 63 T HN 0.696 nan 8.240 nan 0.000 0.461 64 G N 0.585 109.386 108.800 0.003 0.000 2.511 64 G HA2 0.750 4.707 3.960 -0.005 0.000 0.318 64 G HA3 0.750 4.707 3.960 -0.005 0.000 0.318 64 G C -0.807 174.136 174.900 0.072 0.000 1.210 64 G CA -0.757 44.342 45.100 -0.002 0.000 0.969 64 G HN 1.515 nan 8.290 nan 0.000 0.484 65 S N -1.363 114.402 115.700 0.109 0.000 2.552 65 S HA 0.907 5.374 4.470 -0.005 0.000 0.272 65 S C -0.394 174.268 174.600 0.103 0.000 1.150 65 S CA 0.025 58.282 58.200 0.094 0.000 0.849 65 S CB 1.659 64.873 63.200 0.023 0.000 1.113 65 S HN 2.495 nan 8.310 nan 0.000 0.458 66 G N 0.059 108.869 108.800 0.017 0.000 2.336 66 G HA2 0.582 4.539 3.960 -0.005 0.000 0.300 66 G HA3 0.582 4.539 3.960 -0.005 0.000 0.300 66 G C -0.861 173.821 174.900 -0.363 0.000 1.375 66 G CA 0.175 45.098 45.100 -0.294 0.000 0.885 66 G HN 1.806 nan 8.290 nan 0.000 0.599 67 S N -2.245 112.962 115.700 -0.821 0.000 2.660 67 S HA 0.717 5.184 4.470 -0.005 0.000 0.264 67 S C 1.299 175.698 174.600 -0.335 0.000 1.131 67 S CA 1.120 59.127 58.200 -0.322 0.000 0.846 67 S CB 0.638 63.775 63.200 -0.105 0.000 1.151 67 S HN 2.896 nan 8.310 nan 0.000 0.486 68 G N 1.603 110.369 108.800 -0.058 0.000 2.752 68 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.349 68 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.349 68 G C 1.041 175.954 174.900 0.022 0.000 1.181 68 G CA 2.042 47.117 45.100 -0.041 0.000 0.949 68 G HN 1.605 nan 8.290 nan 0.000 0.562 69 T N 0.204 114.741 114.554 -0.030 0.000 2.975 69 T HA 0.376 4.723 4.350 -0.005 0.000 0.261 69 T C -0.439 174.314 174.700 0.088 0.000 0.984 69 T CA 1.015 63.162 62.100 0.077 0.000 0.911 69 T CB 0.010 68.887 68.868 0.015 0.000 1.127 69 T HN 0.414 nan 8.240 nan 0.000 0.514 70 D N 0.771 121.042 120.400 -0.216 0.000 2.375 70 D HA 0.535 5.172 4.640 -0.005 0.000 0.247 70 D C -1.343 174.584 176.300 -0.621 0.000 1.061 70 D CA -0.113 53.769 54.000 -0.196 0.000 0.834 70 D CB 1.142 41.867 40.800 -0.124 0.000 1.247 70 D HN 0.230 nan 8.370 nan 0.000 0.489 71 Y N -0.006 120.359 120.300 0.108 0.000 2.457 71 Y HA 0.538 5.085 4.550 -0.005 0.000 0.343 71 Y C 0.077 176.167 175.900 0.316 0.000 0.994 71 Y CA -0.797 57.427 58.100 0.207 0.000 1.031 71 Y CB 2.371 40.964 38.460 0.222 0.000 1.246 71 Y HN 0.059 nan 8.280 nan 0.000 0.449 72 T N 4.621 119.355 114.554 0.300 0.000 2.861 72 T HA 0.429 4.775 4.350 -0.005 0.000 0.287 72 T C -1.588 173.001 174.700 -0.186 0.000 1.003 72 T CA -0.659 61.492 62.100 0.084 0.000 0.977 72 T CB 1.412 70.272 68.868 -0.013 0.000 0.996 72 T HN 0.450 nan 8.240 nan 0.000 0.448 73 L N 3.670 124.514 121.223 -0.631 0.000 2.294 73 L HA 0.533 4.870 4.340 -0.005 0.000 0.283 73 L C -0.702 175.844 176.870 -0.540 0.000 1.015 73 L CA -0.207 54.094 54.840 -0.897 0.000 0.831 73 L CB 0.706 41.681 42.059 -1.806 0.000 1.217 73 L HN 0.654 nan 8.230 nan 0.000 0.420 74 T N 6.542 120.881 114.554 -0.358 0.000 2.829 74 T HA 0.568 4.914 4.350 -0.005 0.000 0.282 74 T C 0.179 174.665 174.700 -0.357 0.000 0.990 74 T CA -0.166 61.753 62.100 -0.301 0.000 1.028 74 T CB 1.388 70.140 68.868 -0.194 0.000 0.951 74 T HN 0.455 nan 8.240 nan 0.000 0.460 75 I N 2.841 123.157 120.570 -0.422 0.000 2.405 75 I HA 0.246 4.413 4.170 -0.005 0.000 0.280 75 I C 0.369 176.261 176.117 -0.376 0.000 1.027 75 I CA -0.493 60.461 61.300 -0.576 0.000 1.161 75 I CB 1.200 38.752 38.000 -0.747 0.000 1.300 75 I HN 0.508 nan 8.210 nan 0.000 0.463 76 S N 3.286 118.810 115.700 -0.294 0.000 2.565 76 S HA 0.103 4.570 4.470 -0.005 0.000 0.276 76 S C 0.647 175.142 174.600 -0.175 0.000 1.326 76 S CA -0.265 57.823 58.200 -0.186 0.000 1.045 76 S CB 1.137 64.261 63.200 -0.125 0.000 0.918 76 S HN 0.799 nan 8.310 nan 0.000 0.505 77 S N 1.787 117.411 115.700 -0.126 0.000 3.436 77 S HA -0.143 4.324 4.470 -0.005 0.000 0.393 77 S C 0.092 174.621 174.600 -0.120 0.000 0.914 77 S CA -0.215 57.926 58.200 -0.099 0.000 1.317 77 S CB -1.573 61.585 63.200 -0.069 0.000 0.920 77 S HN 0.559 nan 8.310 nan 0.000 0.564 78 V N 3.254 123.086 119.914 -0.138 0.000 2.788 78 V HA 0.208 4.325 4.120 -0.005 0.000 0.307 78 V C 0.820 176.868 176.094 -0.077 0.000 1.069 78 V CA 0.478 62.693 62.300 -0.141 0.000 1.173 78 V CB 1.019 32.764 31.823 -0.131 0.000 0.925 78 V HN 0.802 nan 8.190 nan 0.000 0.492 79 Q N 1.588 121.361 119.800 -0.045 0.000 2.445 79 Q HA 0.714 5.050 4.340 -0.005 0.000 0.281 79 Q C 0.748 176.753 176.000 0.009 0.000 1.101 79 Q CA 0.084 55.882 55.803 -0.007 0.000 0.833 79 Q CB 1.742 30.495 28.738 0.025 0.000 1.416 79 Q HN 0.711 nan 8.270 nan 0.000 0.451 80 A N 0.866 123.687 122.820 0.002 0.000 2.015 80 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 80 A C 1.226 178.825 177.584 0.026 0.000 1.163 80 A CA 1.726 53.762 52.037 -0.002 0.000 0.646 80 A CB -0.524 18.462 19.000 -0.023 0.000 0.806 80 A HN 0.777 nan 8.150 nan 0.000 0.448 81 E N -0.446 119.782 120.200 0.047 0.000 2.511 81 E HA -0.097 4.250 4.350 -0.005 0.000 0.196 81 E C -0.048 176.629 176.600 0.128 0.000 1.066 81 E CA 0.769 57.210 56.400 0.069 0.000 0.871 81 E CB -0.155 29.585 29.700 0.067 0.000 0.863 81 E HN 0.465 nan 8.360 nan 0.000 0.520 82 D N 1.048 121.542 120.400 0.156 0.000 2.339 82 D HA 0.097 4.734 4.640 -0.005 0.000 0.217 82 D C 0.369 176.834 176.300 0.274 0.000 1.050 82 D CA 0.060 54.227 54.000 0.279 0.000 0.856 82 D CB 0.281 41.213 40.800 0.220 0.000 0.922 82 D HN 0.246 nan 8.370 nan 0.000 0.518 83 L N 1.295 122.608 121.223 0.150 0.000 2.534 83 L HA 0.285 4.622 4.340 -0.005 0.000 0.271 83 L C 0.546 177.476 176.870 0.100 0.000 1.178 83 L CA 0.133 55.047 54.840 0.123 0.000 0.907 83 L CB 0.294 42.385 42.059 0.052 0.000 1.164 83 L HN -0.029 nan 8.230 nan 0.000 0.482 84 A N 3.596 126.474 122.820 0.096 0.000 2.361 84 A HA 0.591 4.908 4.320 -0.005 0.000 0.297 84 A C -2.006 175.474 177.584 -0.173 0.000 1.036 84 A CA -0.664 51.315 52.037 -0.097 0.000 0.589 84 A CB 0.632 19.467 19.000 -0.276 0.000 1.418 84 A HN 0.353 nan 8.150 nan 0.000 0.539 85 L N 0.530 121.587 121.223 -0.277 0.000 2.295 85 L HA 0.749 5.085 4.340 -0.005 0.000 0.285 85 L C -1.537 175.092 176.870 -0.403 0.000 1.035 85 L CA -0.254 54.433 54.840 -0.255 0.000 0.806 85 L CB 0.681 42.644 42.059 -0.160 0.000 1.214 85 L HN 0.542 nan 8.230 nan 0.000 0.426 86 Y N 4.586 124.816 120.300 -0.116 0.000 2.331 86 Y HA 0.555 5.103 4.550 -0.004 0.000 0.334 86 Y C -0.949 174.982 175.900 0.051 0.000 0.960 86 Y CA -0.428 57.733 58.100 0.100 0.000 1.130 86 Y CB 1.321 39.884 38.460 0.173 0.000 1.164 86 Y HN 0.432 nan 8.280 nan 0.000 0.458 87 Y N 1.602 122.164 120.300 0.436 0.000 2.485 87 Y HA 0.628 5.175 4.550 -0.005 0.000 0.345 87 Y C 0.129 176.160 175.900 0.219 0.000 0.998 87 Y CA -1.498 56.796 58.100 0.324 0.000 1.059 87 Y CB 1.452 40.092 38.460 0.300 0.000 1.234 87 Y HN 0.706 nan 8.280 nan 0.000 0.461 88 c N 1.198 119.784 118.600 -0.023 0.000 2.454 88 c HA 0.832 5.399 4.570 -0.005 0.000 0.336 88 c C -0.778 173.136 174.090 -0.294 0.000 1.189 88 c CA -0.694 55.221 56.329 -0.691 0.000 1.877 88 c CB 1.481 43.076 42.510 -1.525 0.000 2.348 88 c HN 0.872 nan 8.230 nan 0.000 0.508 89 Q N 1.599 121.139 119.800 -0.434 0.000 2.284 89 Q HA 0.423 4.760 4.340 -0.005 0.000 0.269 89 Q C -1.523 174.178 176.000 -0.499 0.000 1.026 89 Q CA -0.030 55.471 55.803 -0.503 0.000 0.831 89 Q CB 2.299 30.689 28.738 -0.580 0.000 1.322 89 Q HN 0.981 nan 8.270 nan 0.000 0.419 90 Q N 1.846 121.353 119.800 -0.488 0.000 2.243 90 Q HA 0.331 4.668 4.340 -0.005 0.000 0.252 90 Q C -0.704 175.074 176.000 -0.369 0.000 0.909 90 Q CA -0.015 55.493 55.803 -0.491 0.000 0.922 90 Q CB 0.629 29.133 28.738 -0.391 0.000 1.215 90 Q HN 0.721 nan 8.270 nan 0.000 0.427 91 H N 0.270 119.107 119.070 -0.389 0.000 2.505 91 H HA 0.238 4.790 4.556 -0.005 0.000 0.260 91 H C -0.441 174.729 175.328 -0.264 0.000 1.168 91 H CA -0.656 55.191 56.048 -0.335 0.000 0.945 91 H CB -0.183 29.347 29.762 -0.388 0.000 1.800 91 H HN 0.741 nan 8.280 nan 0.000 0.586 92 Y N 1.038 121.128 120.300 -0.349 0.000 2.347 92 Y HA 0.259 4.806 4.550 -0.006 0.000 0.294 92 Y C 0.182 176.008 175.900 -0.124 0.000 1.117 92 Y CA 0.929 58.881 58.100 -0.247 0.000 1.184 92 Y CB 0.830 39.145 38.460 -0.242 0.000 1.047 92 Y HN 0.418 nan 8.280 nan 0.000 0.546 93 T N -0.840 113.626 114.554 -0.146 0.000 2.775 93 T HA 0.332 4.679 4.350 -0.005 0.000 0.320 93 T C -1.183 173.457 174.700 -0.099 0.000 1.597 93 T CA -0.255 61.731 62.100 -0.190 0.000 1.022 93 T CB 0.673 69.386 68.868 -0.259 0.000 1.485 93 T HN 0.206 nan 8.240 nan 0.000 0.494 94 T N 2.326 116.829 114.554 -0.086 0.000 2.909 94 T HA 0.714 5.061 4.350 -0.005 0.000 0.289 94 T C -2.236 172.439 174.700 -0.043 0.000 1.005 94 T CA -1.146 60.919 62.100 -0.058 0.000 1.084 94 T CB 0.780 69.620 68.868 -0.047 0.000 0.975 94 T HN 0.514 nan 8.240 nan 0.000 0.509 95 P HA 0.305 nan 4.420 nan 0.000 0.278 95 P C -0.377 176.895 177.300 -0.048 0.000 1.238 95 P CA -0.694 62.389 63.100 -0.028 0.000 0.794 95 P CB 0.747 32.441 31.700 -0.010 0.000 0.955 96 L N 2.345 123.532 121.223 -0.059 0.000 2.410 96 L HA 0.244 4.581 4.340 -0.005 0.000 0.273 96 L C 1.036 177.820 176.870 -0.144 0.000 1.152 96 L CA 0.259 55.019 54.840 -0.134 0.000 0.855 96 L CB 0.261 42.232 42.059 -0.146 0.000 1.129 96 L HN 0.546 nan 8.230 nan 0.000 0.463 97 T N -0.654 113.751 114.554 -0.248 0.000 2.876 97 T HA 0.676 5.023 4.350 -0.005 0.000 0.289 97 T C -0.618 173.888 174.700 -0.324 0.000 1.014 97 T CA -0.717 61.289 62.100 -0.156 0.000 0.986 97 T CB 1.511 70.341 68.868 -0.063 0.000 1.021 97 T HN 0.108 nan 8.240 nan 0.000 0.458 98 F N 0.491 120.414 119.950 -0.045 0.000 2.523 98 F HA 0.734 5.258 4.527 -0.004 0.000 0.329 98 F C 1.175 176.986 175.800 0.019 0.000 1.061 98 F CA -0.768 57.219 58.000 -0.021 0.000 0.967 98 F CB 1.336 40.316 39.000 -0.034 0.000 1.218 98 F HN 0.974 nan 8.300 nan 0.000 0.480 99 G N -0.145 108.796 108.800 0.236 0.000 2.537 99 G HA2 0.433 4.390 3.960 -0.005 0.000 0.273 99 G HA3 0.433 4.390 3.960 -0.005 0.000 0.273 99 G C 0.611 175.681 174.900 0.283 0.000 1.189 99 G CA -0.211 44.988 45.100 0.165 0.000 0.881 99 G HN 0.905 nan 8.290 nan 0.000 0.535 100 A N -0.479 122.445 122.820 0.174 0.000 2.121 100 A HA 0.470 4.787 4.320 -0.005 0.000 0.218 100 A C 1.569 179.182 177.584 0.048 0.000 1.154 100 A CA 1.619 53.752 52.037 0.161 0.000 0.679 100 A CB -0.926 18.128 19.000 0.091 0.000 0.795 100 A HN 2.597 nan 8.150 nan 0.000 0.458 101 G N -2.794 105.953 108.800 -0.087 0.000 2.675 101 G HA2 0.128 4.084 3.960 -0.005 0.000 0.686 101 G HA3 0.128 4.084 3.960 -0.005 0.000 0.686 101 G C -0.504 174.224 174.900 -0.287 0.000 1.215 101 G CA -0.355 44.433 45.100 -0.520 0.000 0.777 101 G HN 0.680 nan 8.290 nan 0.000 0.638 102 T N 1.856 116.286 114.554 -0.208 0.000 2.840 102 T HA 0.516 4.862 4.350 -0.005 0.000 0.287 102 T C 0.194 174.819 174.700 -0.124 0.000 0.991 102 T CA -0.597 61.412 62.100 -0.152 0.000 0.964 102 T CB 1.587 70.425 68.868 -0.049 0.000 0.954 102 T HN 0.687 nan 8.240 nan 0.000 0.438 103 K N 4.317 124.557 120.400 -0.267 0.000 2.267 103 K HA 0.384 4.700 4.320 -0.005 0.000 0.282 103 K C -0.344 176.241 176.600 -0.025 0.000 1.078 103 K CA -0.576 55.608 56.287 -0.172 0.000 0.903 103 K CB 0.484 32.771 32.500 -0.356 0.000 1.111 103 K HN 0.552 nan 8.250 nan 0.000 0.475 104 L N 4.796 126.087 121.223 0.114 0.000 2.360 104 L HA 0.182 4.519 4.340 -0.005 0.000 0.276 104 L C -0.704 176.232 176.870 0.109 0.000 1.121 104 L CA 0.261 55.165 54.840 0.107 0.000 0.845 104 L CB 0.424 42.590 42.059 0.178 0.000 1.143 104 L HN 0.725 nan 8.230 nan 0.000 0.452 105 E N 5.247 125.510 120.200 0.106 0.000 2.336 105 E HA 0.543 4.890 4.350 -0.005 0.000 0.267 105 E C -1.370 175.294 176.600 0.107 0.000 0.906 105 E CA -0.890 55.595 56.400 0.143 0.000 0.781 105 E CB 2.614 32.455 29.700 0.235 0.000 1.261 105 E HN 0.510 nan 8.360 nan 0.000 0.436 106 L N 1.339 122.617 121.223 0.092 0.000 2.342 106 L HA 0.487 4.824 4.340 -0.005 0.000 0.271 106 L C -0.265 176.643 176.870 0.063 0.000 1.008 106 L CA -1.188 53.675 54.840 0.039 0.000 0.818 106 L CB 1.277 43.313 42.059 -0.039 0.000 1.296 106 L HN 0.177 nan 8.230 nan 0.000 0.427 107 K N 2.883 123.296 120.400 0.022 0.000 2.183 107 K HA 0.554 4.871 4.320 -0.005 0.000 0.274 107 K C -0.594 175.893 176.600 -0.189 0.000 1.009 107 K CA -0.432 55.869 56.287 0.023 0.000 0.888 107 K CB 1.992 34.536 32.500 0.074 0.000 1.078 107 K HN 0.658 nan 8.250 nan 0.000 0.459 108 R N -0.264 119.939 120.500 -0.494 0.000 2.810 108 R HA 0.738 5.074 4.340 -0.005 0.000 0.266 108 R C -0.899 175.196 176.300 -0.343 0.000 1.061 108 R CA -1.044 54.778 56.100 -0.465 0.000 0.943 108 R CB 0.589 30.549 30.300 -0.568 0.000 1.237 108 R HN 0.388 nan 8.270 nan 0.000 0.459 109 A N 0.929 123.652 122.820 -0.162 0.000 2.407 109 A HA 0.264 4.581 4.320 -0.005 0.000 0.248 109 A C -0.554 177.099 177.584 0.115 0.000 1.082 109 A CA -0.388 51.652 52.037 0.005 0.000 0.785 109 A CB -0.052 18.955 19.000 0.012 0.000 1.020 109 A HN 0.676 nan 8.150 nan 0.000 0.489 110 D N 0.106 120.656 120.400 0.249 0.000 2.390 110 D HA 0.429 5.066 4.640 -0.005 0.000 0.236 110 D C 0.115 176.573 176.300 0.262 0.000 1.189 110 D CA 1.564 55.785 54.000 0.368 0.000 0.887 110 D CB 0.740 41.720 40.800 0.300 0.000 1.198 110 D HN 0.814 nan 8.370 nan 0.000 0.444 111 A N 0.278 123.277 122.820 0.298 0.000 2.491 111 A HA 0.618 4.935 4.320 -0.005 0.000 0.293 111 A C -0.710 176.942 177.584 0.113 0.000 1.047 111 A CA -0.616 51.529 52.037 0.180 0.000 0.735 111 A CB 1.268 20.364 19.000 0.160 0.000 1.281 111 A HN 0.535 nan 8.150 nan 0.000 0.398 112 A N 4.363 127.214 122.820 0.052 0.000 2.450 112 A HA 0.667 4.984 4.320 -0.005 0.000 0.255 112 A C -1.939 175.634 177.584 -0.019 0.000 1.096 112 A CA -1.088 50.925 52.037 -0.040 0.000 0.778 112 A CB -0.419 18.582 19.000 0.002 0.000 1.031 112 A HN 0.613 nan 8.150 nan 0.000 0.494 113 P HA 0.133 nan 4.420 nan 0.000 0.269 113 P C -0.428 176.888 177.300 0.025 0.000 1.215 113 P CA 0.141 63.263 63.100 0.037 0.000 0.780 113 P CB 0.583 32.202 31.700 -0.135 0.000 0.898 114 T N 1.939 116.539 114.554 0.076 0.000 2.753 114 T HA 0.278 4.625 4.350 -0.005 0.000 0.297 114 T C 0.104 174.842 174.700 0.063 0.000 0.981 114 T CA -0.368 61.764 62.100 0.054 0.000 0.956 114 T CB 0.299 69.206 68.868 0.064 0.000 0.936 114 T HN 0.086 nan 8.240 nan 0.000 0.463 115 V N 3.930 123.853 119.914 0.015 0.000 2.465 115 V HA 0.457 4.574 4.120 -0.005 0.000 0.279 115 V C 0.297 176.384 176.094 -0.011 0.000 1.045 115 V CA -0.421 61.876 62.300 -0.005 0.000 0.938 115 V CB 1.375 33.154 31.823 -0.075 0.000 0.986 115 V HN 0.900 nan 8.190 nan 0.000 0.467 116 S N 4.894 120.603 115.700 0.015 0.000 2.521 116 S HA 0.744 5.210 4.470 -0.005 0.000 0.295 116 S C -0.715 173.709 174.600 -0.292 0.000 1.098 116 S CA -0.414 57.717 58.200 -0.114 0.000 0.999 116 S CB 1.881 65.140 63.200 0.099 0.000 1.034 116 S HN 0.572 nan 8.310 nan 0.000 0.483 117 I N 2.517 122.785 120.570 -0.503 0.000 2.569 117 I HA 0.693 4.860 4.170 -0.005 0.000 0.296 117 I C -1.886 173.875 176.117 -0.593 0.000 1.028 117 I CA -0.795 60.316 61.300 -0.316 0.000 1.082 117 I CB 0.989 38.982 38.000 -0.011 0.000 1.264 117 I HN 0.547 nan 8.210 nan 0.000 0.429 118 F N 7.523 127.547 119.950 0.122 0.000 2.556 118 F HA 0.643 5.167 4.527 -0.004 0.000 0.314 118 F C -2.286 173.403 175.800 -0.185 0.000 1.106 118 F CA -1.751 56.218 58.000 -0.052 0.000 0.911 118 F CB 1.761 40.703 39.000 -0.096 0.000 1.190 118 F HN 0.272 nan 8.300 nan 0.000 0.448 119 P HA 0.332 nan 4.420 nan 0.000 0.278 119 P C -2.795 174.292 177.300 -0.355 0.000 1.266 119 P CA -1.916 60.739 63.100 -0.743 0.000 0.807 119 P CB 0.564 31.624 31.700 -1.067 0.000 1.094 120 P HA 0.040 nan 4.420 nan 0.000 0.269 120 P C 0.169 177.335 177.300 -0.224 0.000 1.209 120 P CA 0.267 63.145 63.100 -0.369 0.000 0.776 120 P CB 0.100 31.446 31.700 -0.590 0.000 0.876 121 S N 0.449 116.054 115.700 -0.158 0.000 2.585 121 S HA 0.053 4.520 4.470 -0.005 0.000 0.273 121 S C 1.557 176.109 174.600 -0.081 0.000 1.339 121 S CA -0.119 58.020 58.200 -0.102 0.000 1.028 121 S CB 0.765 63.916 63.200 -0.082 0.000 0.906 121 S HN 0.423 nan 8.310 nan 0.000 0.528 122 S N 1.184 116.853 115.700 -0.052 0.000 2.383 122 S HA -0.177 4.289 4.470 -0.005 0.000 0.229 122 S C 1.614 176.195 174.600 -0.030 0.000 1.030 122 S CA 1.778 59.960 58.200 -0.030 0.000 1.002 122 S CB -0.755 62.434 63.200 -0.019 0.000 0.829 122 S HN 0.814 nan 8.310 nan 0.000 0.467 123 E N 0.904 121.083 120.200 -0.036 0.000 2.085 123 E HA -0.199 4.147 4.350 -0.005 0.000 0.194 123 E C 2.194 178.772 176.600 -0.037 0.000 0.994 123 E CA 1.612 57.993 56.400 -0.033 0.000 0.801 123 E CB -0.254 29.426 29.700 -0.034 0.000 0.743 123 E HN 0.677 nan 8.360 nan 0.000 0.453 124 Q N 0.137 119.905 119.800 -0.054 0.000 2.096 124 Q HA -0.085 4.251 4.340 -0.005 0.000 0.197 124 Q C 2.166 178.135 176.000 -0.052 0.000 0.964 124 Q CA 0.737 56.504 55.803 -0.060 0.000 0.838 124 Q CB -0.023 28.662 28.738 -0.088 0.000 0.906 124 Q HN 0.288 nan 8.270 nan 0.000 0.444 125 L N 0.303 121.494 121.223 -0.054 0.000 2.079 125 L HA -0.200 4.136 4.340 -0.005 0.000 0.210 125 L C 2.419 179.288 176.870 -0.002 0.000 1.081 125 L CA 1.554 56.381 54.840 -0.021 0.000 0.752 125 L CB -0.497 41.565 42.059 0.005 0.000 0.896 125 L HN 0.260 nan 8.230 nan 0.000 0.433 126 T N -1.356 113.194 114.554 -0.007 0.000 2.929 126 T HA -0.110 4.237 4.350 -0.005 0.000 0.271 126 T C 1.825 176.522 174.700 -0.005 0.000 1.085 126 T CA 1.410 63.508 62.100 -0.002 0.000 1.125 126 T CB -0.017 68.848 68.868 -0.006 0.000 0.874 126 T HN 0.293 nan 8.240 nan 0.000 0.494 127 S N -0.426 115.267 115.700 -0.012 0.000 2.575 127 S HA 0.392 4.859 4.470 -0.005 0.000 0.215 127 S C 1.752 176.347 174.600 -0.009 0.000 0.966 127 S CA 0.402 58.594 58.200 -0.012 0.000 0.911 127 S CB 0.462 63.651 63.200 -0.019 0.000 0.780 127 S HN 0.670 nan 8.310 nan 0.000 0.514 128 G N 0.898 109.695 108.800 -0.006 0.000 2.213 128 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.226 128 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.226 128 G C 0.259 175.156 174.900 -0.006 0.000 0.992 128 G CA -0.367 44.734 45.100 0.001 0.000 0.632 128 G HN 0.816 nan 8.290 nan 0.000 0.511 129 G N -0.593 108.192 108.800 -0.025 0.000 2.491 129 G HA2 0.862 4.818 3.960 -0.005 0.000 0.327 129 G HA3 0.862 4.818 3.960 -0.005 0.000 0.327 129 G C -0.318 174.533 174.900 -0.082 0.000 1.189 129 G CA -0.029 45.044 45.100 -0.045 0.000 0.956 129 G HN 1.687 nan 8.290 nan 0.000 0.491 130 A N 0.230 122.977 122.820 -0.122 0.000 2.550 130 A HA 0.675 4.992 4.320 -0.005 0.000 0.282 130 A C -0.497 176.929 177.584 -0.265 0.000 1.071 130 A CA -0.420 51.466 52.037 -0.252 0.000 0.838 130 A CB 1.119 19.966 19.000 -0.254 0.000 1.361 130 A HN 0.768 nan 8.150 nan 0.000 0.408 131 S N 0.851 116.380 115.700 -0.284 0.000 2.502 131 S HA 0.664 5.131 4.470 -0.005 0.000 0.304 131 S C -0.285 174.156 174.600 -0.266 0.000 1.097 131 S CA -0.524 57.529 58.200 -0.246 0.000 1.045 131 S CB 1.672 64.769 63.200 -0.171 0.000 1.019 131 S HN 0.697 nan 8.310 nan 0.000 0.481 132 V N 3.508 123.258 119.914 -0.273 0.000 2.483 132 V HA 0.587 4.704 4.120 -0.005 0.000 0.295 132 V C -0.303 175.795 176.094 0.006 0.000 1.035 132 V CA -0.590 61.641 62.300 -0.116 0.000 0.896 132 V CB 1.692 33.471 31.823 -0.074 0.000 0.986 132 V HN 0.673 nan 8.190 nan 0.000 0.447 133 V N 3.072 123.136 119.914 0.249 0.000 2.680 133 V HA 0.524 4.640 4.120 -0.005 0.000 0.309 133 V C -0.466 175.823 176.094 0.325 0.000 1.052 133 V CA -0.533 61.905 62.300 0.230 0.000 0.908 133 V CB 1.945 33.705 31.823 -0.105 0.000 1.001 133 V HN 0.998 nan 8.190 nan 0.000 0.431 134 c N 5.388 124.080 118.600 0.152 0.000 2.397 134 c HA 0.748 5.315 4.570 -0.005 0.000 0.325 134 c C -1.116 172.921 174.090 -0.089 0.000 1.201 134 c CA -0.587 55.715 56.329 -0.046 0.000 1.377 134 c CB 0.103 42.439 42.510 -0.290 0.000 2.038 134 c HN 0.674 nan 8.230 nan 0.000 0.457 135 F N 6.127 126.189 119.950 0.187 0.000 2.427 135 F HA 0.601 5.124 4.527 -0.006 0.000 0.346 135 F C 0.173 176.015 175.800 0.070 0.000 1.120 135 F CA -0.977 57.111 58.000 0.145 0.000 1.033 135 F CB 1.237 40.372 39.000 0.225 0.000 1.126 135 F HN 0.309 nan 8.300 nan 0.000 0.462 136 L N 5.170 126.546 121.223 0.255 0.000 2.295 136 L HA 0.463 4.800 4.340 -0.005 0.000 0.281 136 L C -0.492 176.585 176.870 0.345 0.000 1.018 136 L CA -0.445 54.496 54.840 0.168 0.000 0.841 136 L CB 0.617 42.666 42.059 -0.018 0.000 1.218 136 L HN 0.553 nan 8.230 nan 0.000 0.424 137 N N 2.570 121.440 118.700 0.284 0.000 2.335 137 N HA 0.276 5.013 4.740 -0.005 0.000 0.304 137 N C -0.520 175.113 175.510 0.205 0.000 1.135 137 N CA -0.810 52.376 53.050 0.226 0.000 0.817 137 N CB 1.729 40.283 38.487 0.112 0.000 1.294 137 N HN 0.469 nan 8.380 nan 0.000 0.497 138 N N 0.177 118.923 118.700 0.076 0.000 2.642 138 N HA -0.220 4.517 4.740 -0.005 0.000 0.269 138 N C -1.370 174.211 175.510 0.119 0.000 1.073 138 N CA 0.744 53.810 53.050 0.027 0.000 0.748 138 N CB -1.447 37.059 38.487 0.031 0.000 0.894 138 N HN 0.446 nan 8.380 nan 0.000 0.548 139 F N -1.609 118.406 119.950 0.108 0.000 2.620 139 F HA 0.855 5.379 4.527 -0.006 0.000 0.320 139 F C -0.699 175.285 175.800 0.307 0.000 1.069 139 F CA -1.546 56.499 58.000 0.076 0.000 0.953 139 F CB 1.455 40.383 39.000 -0.121 0.000 1.322 139 F HN 0.035 nan 8.300 nan 0.000 0.479 140 Y N 2.227 122.795 120.300 0.447 0.000 2.521 140 Y HA 0.547 5.094 4.550 -0.006 0.000 0.332 140 Y C -2.991 173.271 175.900 0.604 0.000 1.121 140 Y CA -2.170 56.224 58.100 0.489 0.000 1.037 140 Y CB 2.598 41.208 38.460 0.251 0.000 1.330 140 Y HN 0.574 nan 8.280 nan 0.000 0.452 141 P HA 0.093 nan 4.420 nan 0.000 0.275 141 P C -0.034 177.345 177.300 0.133 0.000 1.266 141 P CA -0.131 62.614 63.100 -0.592 0.000 0.793 141 P CB 1.370 32.756 31.700 -0.522 0.000 1.074 142 K N -0.120 120.193 120.400 -0.145 0.000 2.113 142 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 142 K C 0.758 177.518 176.600 0.267 0.000 1.047 142 K CA 1.055 57.241 56.287 -0.169 0.000 0.928 142 K CB -0.429 31.468 32.500 -1.004 0.000 0.716 142 K HN 0.475 nan 8.250 nan 0.000 0.446 143 D N 1.297 121.712 120.400 0.026 0.000 2.472 143 D HA -0.052 4.584 4.640 -0.005 0.000 0.248 143 D C -0.560 175.818 176.300 0.130 0.000 1.174 143 D CA 0.665 54.676 54.000 0.020 0.000 0.883 143 D CB 0.327 41.061 40.800 -0.110 0.000 1.149 143 D HN 0.115 nan 8.370 nan 0.000 0.488 144 I N 3.522 124.231 120.570 0.232 0.000 2.882 144 I HA 0.268 4.435 4.170 -0.005 0.000 0.298 144 I C -1.949 174.270 176.117 0.170 0.000 1.462 144 I CA -0.670 60.706 61.300 0.127 0.000 1.000 144 I CB 2.261 40.204 38.000 -0.095 0.000 1.340 144 I HN 0.428 nan 8.210 nan 0.000 0.462 145 N N 5.200 123.927 118.700 0.045 0.000 2.352 145 N HA 0.469 5.206 4.740 -0.005 0.000 0.291 145 N C -2.028 173.466 175.510 -0.027 0.000 1.040 145 N CA -0.164 52.917 53.050 0.052 0.000 0.864 145 N CB 2.794 41.303 38.487 0.037 0.000 1.440 145 N HN 0.434 nan 8.380 nan 0.000 0.483 146 V N 3.566 123.457 119.914 -0.038 0.000 2.628 146 V HA 0.656 4.772 4.120 -0.005 0.000 0.306 146 V C -0.940 175.106 176.094 -0.080 0.000 1.045 146 V CA -0.551 61.678 62.300 -0.119 0.000 0.905 146 V CB 1.558 33.261 31.823 -0.199 0.000 0.997 146 V HN 0.758 nan 8.190 nan 0.000 0.436 147 K N 4.466 124.784 120.400 -0.136 0.000 2.426 147 K HA 0.566 4.883 4.320 -0.005 0.000 0.251 147 K C -1.860 174.658 176.600 -0.137 0.000 0.941 147 K CA -0.822 55.439 56.287 -0.044 0.000 0.808 147 K CB 1.855 34.351 32.500 -0.006 0.000 1.265 147 K HN 0.542 nan 8.250 nan 0.000 0.432 148 W N 1.653 122.936 121.300 -0.028 0.000 2.496 148 W HA 0.454 5.111 4.660 -0.006 0.000 0.327 148 W C -0.342 176.142 176.519 -0.058 0.000 1.086 148 W CA -0.457 56.868 57.345 -0.033 0.000 1.222 148 W CB 1.761 31.215 29.460 -0.008 0.000 1.304 148 W HN 0.351 nan 8.180 nan 0.000 0.547 149 K N 3.581 124.061 120.400 0.133 0.000 2.471 149 K HA 0.520 4.837 4.320 -0.005 0.000 0.252 149 K C -1.137 175.421 176.600 -0.070 0.000 0.938 149 K CA -0.765 55.528 56.287 0.009 0.000 0.796 149 K CB 1.918 34.392 32.500 -0.043 0.000 1.161 149 K HN 0.353 nan 8.250 nan 0.000 0.425 150 I N 2.943 123.412 120.570 -0.168 0.000 2.362 150 I HA 0.101 4.267 4.170 -0.005 0.000 0.289 150 I C -0.396 175.519 176.117 -0.336 0.000 0.994 150 I CA -0.420 60.638 61.300 -0.403 0.000 1.158 150 I CB 1.393 39.074 38.000 -0.531 0.000 1.315 150 I HN 0.643 nan 8.210 nan 0.000 0.451 151 D N 5.953 126.164 120.400 -0.314 0.000 2.697 151 D HA -0.204 4.433 4.640 -0.005 0.000 0.235 151 D C 1.175 177.404 176.300 -0.118 0.000 1.167 151 D CA 1.517 55.416 54.000 -0.169 0.000 0.656 151 D CB -0.668 40.081 40.800 -0.085 0.000 1.025 151 D HN 1.136 nan 8.370 nan 0.000 0.419 152 G N -0.699 108.032 108.800 -0.114 0.000 2.435 152 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.245 152 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.245 152 G C 0.404 175.263 174.900 -0.069 0.000 1.073 152 G CA 0.891 45.944 45.100 -0.079 0.000 0.638 152 G HN 1.279 nan 8.290 nan 0.000 0.521 153 S N 0.659 116.311 115.700 -0.080 0.000 2.499 153 S HA 0.598 5.065 4.470 -0.005 0.000 0.279 153 S C 0.003 174.570 174.600 -0.054 0.000 1.219 153 S CA 0.220 58.383 58.200 -0.061 0.000 1.062 153 S CB 2.287 65.452 63.200 -0.059 0.000 0.978 153 S HN 0.692 nan 8.310 nan 0.000 0.489 154 E N 1.779 121.964 120.200 -0.025 0.000 2.413 154 E HA 0.076 4.423 4.350 -0.005 0.000 0.263 154 E C -0.160 176.447 176.600 0.011 0.000 1.015 154 E CA -0.178 56.225 56.400 0.006 0.000 0.916 154 E CB 0.494 30.201 29.700 0.013 0.000 0.947 154 E HN 0.711 nan 8.360 nan 0.000 0.440 155 R N 3.426 123.955 120.500 0.050 0.000 2.502 155 R HA 0.141 4.477 4.340 -0.005 0.000 0.300 155 R C 0.107 176.449 176.300 0.070 0.000 0.984 155 R CA -0.241 55.879 56.100 0.033 0.000 0.882 155 R CB 0.967 31.264 30.300 -0.005 0.000 1.180 155 R HN 0.654 nan 8.270 nan 0.000 0.444 156 Q N 1.483 121.311 119.800 0.045 0.000 2.378 156 Q HA 0.068 4.404 4.340 -0.005 0.000 0.229 156 Q C -0.082 175.931 176.000 0.021 0.000 0.882 156 Q CA -0.132 55.707 55.803 0.059 0.000 0.936 156 Q CB 0.414 29.185 28.738 0.056 0.000 1.092 156 Q HN 0.472 nan 8.270 nan 0.000 0.535 157 N N 0.846 119.546 118.700 0.000 0.000 2.447 157 N HA 0.094 4.831 4.740 -0.005 0.000 0.263 157 N C 0.507 175.992 175.510 -0.043 0.000 1.226 157 N CA 1.560 54.602 53.050 -0.013 0.000 0.906 157 N CB 0.471 38.952 38.487 -0.011 0.000 1.060 157 N HN 0.359 nan 8.380 nan 0.000 0.468 158 G N 1.506 110.282 108.800 -0.039 0.000 2.137 158 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.237 158 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.237 158 G C -0.399 174.438 174.900 -0.105 0.000 1.002 158 G CA 0.277 45.337 45.100 -0.067 0.000 0.702 158 G HN 0.562 nan 8.290 nan 0.000 0.515 159 V N 0.125 120.000 119.914 -0.065 0.000 2.547 159 V HA 0.829 4.946 4.120 -0.005 0.000 0.299 159 V C 0.132 176.240 176.094 0.023 0.000 1.040 159 V CA -0.849 61.420 62.300 -0.051 0.000 0.913 159 V CB 1.842 33.688 31.823 0.038 0.000 0.992 159 V HN 0.267 nan 8.190 nan 0.000 0.449 160 L N 4.278 125.527 121.223 0.044 0.000 2.438 160 L HA 0.518 4.854 4.340 -0.005 0.000 0.270 160 L C -0.469 176.463 176.870 0.104 0.000 0.972 160 L CA 0.026 54.910 54.840 0.073 0.000 0.831 160 L CB 2.018 44.106 42.059 0.047 0.000 1.273 160 L HN 0.680 nan 8.230 nan 0.000 0.405 161 N N 1.400 120.175 118.700 0.124 0.000 2.321 161 N HA 0.689 5.426 4.740 -0.005 0.000 0.299 161 N C -1.294 174.299 175.510 0.138 0.000 1.048 161 N CA -0.592 52.505 53.050 0.078 0.000 0.836 161 N CB 2.071 40.590 38.487 0.054 0.000 1.269 161 N HN 0.381 nan 8.380 nan 0.000 0.486 162 S N 1.549 117.287 115.700 0.064 0.000 2.672 162 S HA 0.371 4.838 4.470 -0.005 0.000 0.291 162 S C -1.353 173.336 174.600 0.149 0.000 1.145 162 S CA -0.672 57.641 58.200 0.188 0.000 1.013 162 S CB 0.687 63.983 63.200 0.160 0.000 1.017 162 S HN 0.465 nan 8.310 nan 0.000 0.487 163 W N 3.170 124.555 121.300 0.142 0.000 2.375 163 W HA 0.361 5.017 4.660 -0.006 0.000 0.336 163 W C 0.871 177.478 176.519 0.147 0.000 1.160 163 W CA -0.576 56.863 57.345 0.157 0.000 1.266 163 W CB 1.795 31.326 29.460 0.118 0.000 1.195 163 W HN 0.737 nan 8.180 nan 0.000 0.599 164 T N -1.213 113.562 114.554 0.369 0.000 2.897 164 T HA 0.272 4.618 4.350 -0.005 0.000 0.278 164 T C -0.045 174.859 174.700 0.340 0.000 0.981 164 T CA -0.722 61.534 62.100 0.260 0.000 0.973 164 T CB 2.002 70.962 68.868 0.152 0.000 1.092 164 T HN 0.230 nan 8.240 nan 0.000 0.543 165 D N 0.076 120.618 120.400 0.238 0.000 2.451 165 D HA 0.170 4.807 4.640 -0.005 0.000 0.259 165 D C 0.156 176.528 176.300 0.120 0.000 1.201 165 D CA -0.308 53.842 54.000 0.251 0.000 1.028 165 D CB 0.819 41.710 40.800 0.152 0.000 1.095 165 D HN 0.554 nan 8.370 nan 0.000 0.539 166 Q N 0.921 120.696 119.800 -0.041 0.000 2.289 166 Q HA -0.007 4.329 4.340 -0.005 0.000 0.273 166 Q C -0.224 175.677 176.000 -0.165 0.000 1.029 166 Q CA 0.306 55.892 55.803 -0.360 0.000 0.896 166 Q CB 0.673 29.166 28.738 -0.407 0.000 1.182 166 Q HN 0.282 nan 8.270 nan 0.000 0.385 167 D N 1.140 121.435 120.400 -0.175 0.000 2.425 167 D HA -0.057 4.579 4.640 -0.005 0.000 0.247 167 D C 0.603 176.853 176.300 -0.084 0.000 1.147 167 D CA 0.194 54.135 54.000 -0.099 0.000 0.879 167 D CB 1.307 42.051 40.800 -0.092 0.000 1.179 167 D HN 0.552 nan 8.370 nan 0.000 0.456 168 S N 3.312 118.983 115.700 -0.048 0.000 2.507 168 S HA -0.124 4.343 4.470 -0.005 0.000 0.235 168 S C 1.515 176.095 174.600 -0.034 0.000 0.988 168 S CA 0.965 59.146 58.200 -0.032 0.000 0.944 168 S CB 0.104 63.298 63.200 -0.010 0.000 0.762 168 S HN 0.506 nan 8.310 nan 0.000 0.526 169 K N 0.528 120.903 120.400 -0.042 0.000 2.141 169 K HA 0.001 4.318 4.320 -0.005 0.000 0.202 169 K C 0.686 177.259 176.600 -0.046 0.000 1.045 169 K CA 1.477 57.742 56.287 -0.036 0.000 0.971 169 K CB 0.102 32.583 32.500 -0.031 0.000 0.795 169 K HN 0.486 nan 8.250 nan 0.000 0.459 170 D N -1.007 119.357 120.400 -0.061 0.000 2.513 170 D HA 0.007 4.643 4.640 -0.005 0.000 0.222 170 D C -0.418 175.817 176.300 -0.109 0.000 1.210 170 D CA 0.397 54.355 54.000 -0.071 0.000 0.825 170 D CB 0.405 41.173 40.800 -0.053 0.000 1.037 170 D HN 0.123 nan 8.370 nan 0.000 0.506 171 S N -1.042 114.582 115.700 -0.126 0.000 3.521 171 S HA -0.237 4.230 4.470 -0.005 0.000 0.362 171 S C 0.476 174.929 174.600 -0.245 0.000 1.044 171 S CA 0.950 59.040 58.200 -0.184 0.000 1.091 171 S CB -3.217 59.879 63.200 -0.173 0.000 0.908 171 S HN 0.801 nan 8.310 nan 0.000 0.473 172 T N -2.183 112.242 114.554 -0.215 0.000 2.948 172 T HA 0.760 5.107 4.350 -0.005 0.000 0.285 172 T C -0.260 174.223 174.700 -0.362 0.000 1.019 172 T CA -0.886 61.101 62.100 -0.187 0.000 1.013 172 T CB 0.934 69.751 68.868 -0.085 0.000 1.117 172 T HN 0.283 nan 8.240 nan 0.000 0.533 173 Y N -0.399 119.723 120.300 -0.297 0.000 2.534 173 Y HA 0.693 5.240 4.550 -0.006 0.000 0.329 173 Y C 0.752 176.218 175.900 -0.722 0.000 1.154 173 Y CA -0.696 57.151 58.100 -0.423 0.000 1.192 173 Y CB 2.279 40.492 38.460 -0.412 0.000 1.275 173 Y HN 0.772 nan 8.280 nan 0.000 0.491 174 S N 1.711 117.322 115.700 -0.149 0.000 2.564 174 S HA 0.737 5.204 4.470 -0.005 0.000 0.274 174 S C -1.305 173.373 174.600 0.130 0.000 1.124 174 S CA -0.905 57.303 58.200 0.013 0.000 0.869 174 S CB 1.727 64.940 63.200 0.022 0.000 1.105 174 S HN 0.617 nan 8.310 nan 0.000 0.472 175 M N 1.124 120.829 119.600 0.176 0.000 2.550 175 M HA 0.773 5.250 4.480 -0.005 0.000 0.292 175 M C -1.318 175.024 176.300 0.071 0.000 1.221 175 M CA -0.319 54.924 55.300 -0.095 0.000 0.873 175 M CB 2.230 34.449 32.600 -0.635 0.000 1.727 175 M HN 0.456 nan 8.290 nan 0.000 0.459 176 S N 1.617 117.356 115.700 0.066 0.000 2.478 176 S HA 0.690 5.157 4.470 -0.005 0.000 0.312 176 S C -1.369 173.279 174.600 0.080 0.000 1.094 176 S CA -0.510 57.820 58.200 0.217 0.000 1.081 176 S CB 1.447 64.847 63.200 0.333 0.000 1.007 176 S HN 0.786 nan 8.310 nan 0.000 0.475 177 S N 3.538 119.302 115.700 0.107 0.000 2.552 177 S HA 0.655 5.122 4.470 -0.005 0.000 0.314 177 S C -0.898 173.898 174.600 0.326 0.000 1.099 177 S CA -0.387 57.943 58.200 0.217 0.000 1.070 177 S CB 0.941 64.297 63.200 0.261 0.000 0.998 177 S HN 0.721 nan 8.310 nan 0.000 0.474 178 T N 5.326 119.979 114.554 0.165 0.000 2.792 178 T HA 0.487 4.833 4.350 -0.005 0.000 0.280 178 T C -1.115 173.458 174.700 -0.212 0.000 0.990 178 T CA -0.434 61.664 62.100 -0.004 0.000 0.960 178 T CB 1.128 69.978 68.868 -0.030 0.000 0.939 178 T HN 0.532 nan 8.240 nan 0.000 0.439 179 L N 4.158 125.052 121.223 -0.549 0.000 2.294 179 L HA 0.562 4.899 4.340 -0.005 0.000 0.283 179 L C -0.273 176.355 176.870 -0.403 0.000 1.015 179 L CA -0.041 54.390 54.840 -0.682 0.000 0.831 179 L CB 0.973 42.199 42.059 -1.389 0.000 1.217 179 L HN 0.576 nan 8.230 nan 0.000 0.420 180 T N 6.546 120.952 114.554 -0.246 0.000 2.767 180 T HA 0.673 5.020 4.350 -0.005 0.000 0.288 180 T C -0.029 174.601 174.700 -0.117 0.000 0.963 180 T CA -0.289 61.712 62.100 -0.164 0.000 1.019 180 T CB 0.700 69.502 68.868 -0.110 0.000 0.923 180 T HN 0.491 nan 8.240 nan 0.000 0.468 181 L N 1.713 122.884 121.223 -0.088 0.000 2.257 181 L HA 0.699 5.036 4.340 -0.005 0.000 0.257 181 L C 0.765 177.638 176.870 0.005 0.000 1.033 181 L CA -1.427 53.405 54.840 -0.013 0.000 0.835 181 L CB 1.780 43.877 42.059 0.064 0.000 1.398 181 L HN 0.617 nan 8.230 nan 0.000 0.429 182 T N -3.318 111.265 114.554 0.048 0.000 2.913 182 T HA 0.199 4.546 4.350 -0.005 0.000 0.287 182 T C 0.761 175.515 174.700 0.092 0.000 1.008 182 T CA -0.595 61.534 62.100 0.048 0.000 1.067 182 T CB 1.678 70.576 68.868 0.049 0.000 0.996 182 T HN 0.716 nan 8.240 nan 0.000 0.513 183 K N 0.893 121.338 120.400 0.076 0.000 2.074 183 K HA -0.217 4.100 4.320 -0.005 0.000 0.209 183 K C 1.509 178.201 176.600 0.154 0.000 1.048 183 K CA 2.094 58.453 56.287 0.120 0.000 0.926 183 K CB -0.270 32.276 32.500 0.076 0.000 0.713 183 K HN 0.674 nan 8.250 nan 0.000 0.444 184 D N 0.606 121.067 120.400 0.102 0.000 2.092 184 D HA -0.170 4.467 4.640 -0.005 0.000 0.193 184 D C 1.838 178.204 176.300 0.109 0.000 0.994 184 D CA 1.369 55.418 54.000 0.083 0.000 0.828 184 D CB -0.157 40.675 40.800 0.054 0.000 0.963 184 D HN 0.389 nan 8.370 nan 0.000 0.450 185 E N -0.227 120.061 120.200 0.147 0.000 2.049 185 E HA -0.230 4.117 4.350 -0.005 0.000 0.198 185 E C 2.134 178.937 176.600 0.339 0.000 1.007 185 E CA 0.963 57.494 56.400 0.217 0.000 0.809 185 E CB -0.326 29.496 29.700 0.203 0.000 0.749 185 E HN 0.321 nan 8.360 nan 0.000 0.450 186 Y N 1.963 122.390 120.300 0.211 0.000 2.193 186 Y HA -0.224 4.323 4.550 -0.005 0.000 0.285 186 Y C 1.570 177.634 175.900 0.273 0.000 1.166 186 Y CA 1.736 59.999 58.100 0.272 0.000 1.181 186 Y CB -0.004 38.512 38.460 0.094 0.000 0.976 186 Y HN 0.022 nan 8.280 nan 0.000 0.520 187 E N -0.541 119.665 120.200 0.010 0.000 2.502 187 E HA -0.036 4.311 4.350 -0.005 0.000 0.194 187 E C 1.614 178.152 176.600 -0.103 0.000 1.062 187 E CA -0.012 56.317 56.400 -0.118 0.000 0.867 187 E CB 0.106 29.797 29.700 -0.016 0.000 0.888 187 E HN 0.400 nan 8.360 nan 0.000 0.510 188 R N 0.287 120.718 120.500 -0.114 0.000 2.300 188 R HA 0.139 4.476 4.340 -0.005 0.000 0.199 188 R C 0.537 176.522 176.300 -0.524 0.000 0.920 188 R CA 0.372 56.291 56.100 -0.301 0.000 1.046 188 R CB 0.300 30.380 30.300 -0.367 0.000 0.984 188 R HN 0.245 nan 8.270 nan 0.000 0.493 189 H N -0.991 118.061 119.070 -0.030 0.000 2.754 189 H HA 0.203 4.756 4.556 -0.006 0.000 0.352 189 H C 0.410 175.712 175.328 -0.043 0.000 1.213 189 H CA -0.554 55.448 56.048 -0.077 0.000 1.244 189 H CB 2.035 31.691 29.762 -0.177 0.000 1.843 189 H HN -0.109 nan 8.280 nan 0.000 0.587 190 N N -0.556 118.164 118.700 0.034 0.000 2.742 190 N HA -0.073 4.663 4.740 -0.005 0.000 0.233 190 N C -0.183 175.339 175.510 0.021 0.000 1.033 190 N CA 0.131 53.210 53.050 0.048 0.000 0.993 190 N CB 0.564 39.059 38.487 0.013 0.000 1.544 190 N HN 0.295 nan 8.380 nan 0.000 0.459 191 S N -0.196 115.417 115.700 -0.145 0.000 2.422 191 S HA 0.343 4.810 4.470 -0.005 0.000 0.298 191 S C -1.566 172.773 174.600 -0.436 0.000 1.118 191 S CA -0.515 57.571 58.200 -0.191 0.000 1.083 191 S CB -0.265 62.855 63.200 -0.133 0.000 0.971 191 S HN 0.272 nan 8.310 nan 0.000 0.478 192 Y N 3.178 123.245 120.300 -0.388 0.000 2.342 192 Y HA 0.399 4.946 4.550 -0.005 0.000 0.338 192 Y C 0.684 176.392 175.900 -0.318 0.000 0.965 192 Y CA -0.559 57.306 58.100 -0.391 0.000 1.159 192 Y CB 1.825 39.823 38.460 -0.770 0.000 1.157 192 Y HN 0.495 nan 8.280 nan 0.000 0.486 193 T N 2.349 116.871 114.554 -0.054 0.000 2.841 193 T HA 0.343 4.690 4.350 -0.005 0.000 0.283 193 T C -1.164 173.427 174.700 -0.181 0.000 1.000 193 T CA -0.642 61.393 62.100 -0.109 0.000 0.977 193 T CB 1.241 70.041 68.868 -0.113 0.000 0.979 193 T HN 0.710 nan 8.240 nan 0.000 0.446 194 c N 4.122 122.514 118.600 -0.348 0.000 2.301 194 c HA 0.550 5.117 4.570 -0.005 0.000 0.323 194 c C -0.329 173.521 174.090 -0.399 0.000 1.265 194 c CA -0.473 55.463 56.329 -0.654 0.000 1.503 194 c CB -0.833 41.150 42.510 -0.878 0.000 2.195 194 c HN 0.918 nan 8.230 nan 0.000 0.477 195 E N 4.122 124.115 120.200 -0.346 0.000 2.171 195 E HA 0.609 4.956 4.350 -0.005 0.000 0.271 195 E C -0.610 175.866 176.600 -0.206 0.000 0.916 195 E CA -0.339 55.931 56.400 -0.218 0.000 0.774 195 E CB 1.951 31.563 29.700 -0.146 0.000 1.128 195 E HN 0.810 nan 8.360 nan 0.000 0.403 196 A N 2.653 125.371 122.820 -0.169 0.000 2.303 196 A HA 0.512 4.829 4.320 -0.005 0.000 0.320 196 A C -0.375 177.153 177.584 -0.093 0.000 1.192 196 A CA -0.563 51.382 52.037 -0.153 0.000 0.821 196 A CB 1.182 20.072 19.000 -0.183 0.000 1.188 196 A HN 0.477 nan 8.150 nan 0.000 0.492 197 T N 3.357 117.870 114.554 -0.068 0.000 2.770 197 T HA 0.545 4.892 4.350 -0.005 0.000 0.283 197 T C -0.732 173.972 174.700 0.006 0.000 0.988 197 T CA -0.058 62.024 62.100 -0.029 0.000 0.957 197 T CB 0.176 69.025 68.868 -0.032 0.000 0.930 197 T HN 0.716 nan 8.240 nan 0.000 0.443 198 H N 2.206 121.222 119.070 -0.090 0.000 3.012 198 H HA 0.261 4.813 4.556 -0.006 0.000 0.367 198 H C 0.573 175.881 175.328 -0.034 0.000 1.211 198 H CA -0.752 55.245 56.048 -0.085 0.000 1.139 198 H CB 1.893 31.568 29.762 -0.146 0.000 1.838 198 H HN 0.614 nan 8.280 nan 0.000 0.550 199 K N 0.328 120.508 120.400 -0.367 0.000 2.442 199 K HA -0.067 4.250 4.320 -0.005 0.000 0.198 199 K C 0.815 177.470 176.600 0.093 0.000 1.044 199 K CA 1.759 57.975 56.287 -0.117 0.000 0.948 199 K CB -0.116 32.275 32.500 -0.182 0.000 0.762 199 K HN 0.443 nan 8.250 nan 0.000 0.472 200 T N -2.131 112.633 114.554 0.351 0.000 3.148 200 T HA 0.034 4.381 4.350 -0.005 0.000 0.253 200 T C 0.525 175.306 174.700 0.134 0.000 1.134 200 T CA -0.149 62.102 62.100 0.252 0.000 1.051 200 T CB 0.187 69.216 68.868 0.269 0.000 0.959 200 T HN 0.156 nan 8.240 nan 0.000 0.525 201 S N -0.664 115.102 115.700 0.109 0.000 2.575 201 S HA 0.425 4.892 4.470 -0.005 0.000 0.278 201 S C 0.790 175.409 174.600 0.032 0.000 1.139 201 S CA -0.581 57.652 58.200 0.055 0.000 0.954 201 S CB 1.724 64.947 63.200 0.038 0.000 1.054 201 S HN 0.128 nan 8.310 nan 0.000 0.483 202 T N 2.586 117.151 114.554 0.019 0.000 2.857 202 T HA 0.041 4.387 4.350 -0.005 0.000 0.266 202 T C 1.058 175.758 174.700 0.000 0.000 1.048 202 T CA 1.418 63.523 62.100 0.008 0.000 1.139 202 T CB -0.248 68.623 68.868 0.006 0.000 0.874 202 T HN 0.813 nan 8.240 nan 0.000 0.455 203 S N 1.133 116.832 115.700 -0.002 0.000 2.745 203 S HA 0.546 5.013 4.470 -0.005 0.000 0.292 203 S C -3.122 171.468 174.600 -0.016 0.000 1.133 203 S CA -1.753 56.441 58.200 -0.011 0.000 0.998 203 S CB 1.308 64.501 63.200 -0.013 0.000 1.087 203 S HN -0.102 nan 8.310 nan 0.000 0.551 204 P HA 0.373 nan 4.420 nan 0.000 0.281 204 P C -1.086 176.185 177.300 -0.048 0.000 1.252 204 P CA -0.310 62.765 63.100 -0.041 0.000 0.778 204 P CB 0.135 31.804 31.700 -0.051 0.000 0.895 205 I N 4.044 124.580 120.570 -0.056 0.000 2.363 205 I HA 0.191 4.357 4.170 -0.005 0.000 0.292 205 I C 0.377 176.441 176.117 -0.090 0.000 1.075 205 I CA 0.159 61.421 61.300 -0.062 0.000 1.333 205 I CB 0.554 38.514 38.000 -0.066 0.000 1.415 205 I HN 0.070 nan 8.210 nan 0.000 0.502 206 V N 6.876 126.740 119.914 -0.083 0.000 2.914 206 V HA 0.701 4.817 4.120 -0.005 0.000 0.314 206 V C -0.677 175.359 176.094 -0.097 0.000 1.084 206 V CA -0.674 61.562 62.300 -0.106 0.000 0.963 206 V CB 2.380 34.144 31.823 -0.098 0.000 1.025 206 V HN 0.732 nan 8.190 nan 0.000 0.432 207 K N 2.247 122.575 120.400 -0.121 0.000 2.498 207 K HA 0.812 5.128 4.320 -0.005 0.000 0.254 207 K C -1.253 175.289 176.600 -0.098 0.000 0.933 207 K CA -0.212 56.016 56.287 -0.098 0.000 0.806 207 K CB 2.410 34.847 32.500 -0.105 0.000 1.301 207 K HN 0.764 nan 8.250 nan 0.000 0.432 208 S N 1.732 117.401 115.700 -0.052 0.000 2.618 208 S HA 0.740 5.206 4.470 -0.005 0.000 0.277 208 S C -1.515 173.129 174.600 0.073 0.000 1.138 208 S CA -0.807 57.367 58.200 -0.045 0.000 0.844 208 S CB 0.704 63.859 63.200 -0.074 0.000 1.127 208 S HN 0.507 nan 8.310 nan 0.000 0.474 209 F N -0.197 119.796 119.950 0.071 0.000 2.631 209 F HA 0.716 5.240 4.527 -0.005 0.000 0.328 209 F C -0.167 175.713 175.800 0.134 0.000 1.067 209 F CA -1.055 56.989 58.000 0.073 0.000 0.969 209 F CB 1.194 40.229 39.000 0.060 0.000 1.332 209 F HN 0.543 nan 8.300 nan 0.000 0.490 210 N N 1.377 120.363 118.700 0.477 0.000 2.588 210 N HA 0.296 5.033 4.740 -0.005 0.000 0.298 210 N C -1.168 174.514 175.510 0.287 0.000 1.718 210 N CA -0.081 53.136 53.050 0.278 0.000 0.888 210 N CB 0.280 38.849 38.487 0.136 0.000 1.389 210 N HN 0.678 nan 8.380 nan 0.000 0.491 211 R N 0.092 120.851 120.500 0.431 0.000 2.734 211 R HA 0.359 4.696 4.340 -0.005 0.000 0.271 211 R C -0.729 175.702 176.300 0.219 0.000 1.021 211 R CA -0.717 55.532 56.100 0.248 0.000 0.893 211 R CB 0.875 31.272 30.300 0.162 0.000 1.244 211 R HN 0.248 nan 8.270 nan 0.000 0.464 212 N N 0.000 118.696 118.700 -0.006 0.000 1.763 212 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 212 N CA 0.000 52.804 53.050 -0.409 0.000 0.885 212 N CB 0.000 38.287 38.487 -0.333 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667