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 1s5u_1_E DATA FIRST_RESID -1 DATA SEQUENCE GHMNTTLFRW PVRVYYEDTD AGGVVYHASY VAFYERARTE MLRHHHFSQQ DATA SEQUENCE ALMAERVAFV VRKMTVEYYA PARLDDMLEI QTEITSMRGT SLVFTQRIVN DATA SEQUENCE AENTLLNEAE VLVVCVDPLK MKPRALPKSI VAEFKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.818 174.900 -0.137 0.000 0.946 -1 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 0 H N 0.306 119.369 119.070 -0.012 0.000 2.948 0 H HA 0.151 4.707 4.556 0.000 0.000 0.351 0 H C 1.156 176.479 175.328 -0.009 0.000 1.079 0 H CA 0.570 56.612 56.048 -0.010 0.000 1.407 0 H CB 0.368 30.124 29.762 -0.010 0.000 1.373 0 H HN 0.358 nan 8.280 nan 0.000 0.605 1 M N 1.769 121.445 119.600 0.127 0.000 2.226 1 M HA 0.048 4.528 4.480 0.000 0.000 0.324 1 M C 0.823 177.155 176.300 0.054 0.000 1.112 1 M CA 0.254 55.592 55.300 0.063 0.000 1.176 1 M CB 0.339 32.966 32.600 0.046 0.000 1.430 1 M HN 0.502 nan 8.290 nan 0.000 0.462 2 N N 0.247 118.965 118.700 0.029 0.000 2.518 2 N HA 0.072 4.812 4.740 0.000 0.000 0.266 2 N C -0.348 175.172 175.510 0.016 0.000 1.196 2 N CA -0.084 52.975 53.050 0.016 0.000 0.947 2 N CB 0.810 39.297 38.487 0.001 0.000 1.098 2 N HN 0.537 nan 8.380 nan 0.000 0.450 3 T N -0.565 113.996 114.554 0.012 0.000 2.882 3 T HA 0.103 4.453 4.350 0.000 0.000 0.287 3 T C 1.334 176.047 174.700 0.021 0.000 1.014 3 T CA -0.406 61.705 62.100 0.019 0.000 1.049 3 T CB 0.660 69.542 68.868 0.023 0.000 1.001 3 T HN 0.642 nan 8.240 nan 0.000 0.525 4 T N 1.787 116.364 114.554 0.038 0.000 3.069 4 T HA 0.343 4.693 4.350 0.000 0.000 0.252 4 T C 0.989 175.738 174.700 0.081 0.000 1.053 4 T CA -0.258 61.872 62.100 0.050 0.000 0.964 4 T CB -0.223 68.678 68.868 0.055 0.000 1.005 4 T HN 0.421 nan 8.240 nan 0.000 0.532 5 L N 1.242 122.518 121.223 0.088 0.000 2.474 5 L HA 0.364 4.704 4.340 0.000 0.000 0.259 5 L C 0.635 177.601 176.870 0.160 0.000 1.232 5 L CA -1.077 53.850 54.840 0.144 0.000 0.821 5 L CB 0.112 42.250 42.059 0.132 0.000 1.108 5 L HN 0.181 nan 8.230 nan 0.000 0.495 6 F N 1.722 121.743 119.950 0.117 0.000 2.602 6 F HA 0.086 4.614 4.527 0.000 0.000 0.385 6 F C 0.323 176.185 175.800 0.103 0.000 1.063 6 F CA -0.049 58.006 58.000 0.092 0.000 1.233 6 F CB 0.165 39.253 39.000 0.147 0.000 1.067 6 F HN 0.279 nan 8.300 nan 0.000 0.564 7 R N 6.484 126.517 120.500 -0.777 0.000 2.514 7 R HA 0.294 4.634 4.340 0.000 0.000 0.301 7 R C -1.360 174.570 176.300 -0.617 0.000 0.962 7 R CA -0.686 55.119 56.100 -0.491 0.000 0.882 7 R CB 1.593 31.721 30.300 -0.286 0.000 1.143 7 R HN 0.807 nan 8.270 nan 0.000 0.452 8 W N 6.256 127.306 121.300 -0.417 0.000 2.554 8 W HA 0.346 5.006 4.660 0.000 0.000 0.324 8 W C -2.777 173.647 176.519 -0.159 0.000 1.018 8 W CA -2.334 54.867 57.345 -0.241 0.000 1.243 8 W CB 2.085 31.548 29.460 0.006 0.000 1.345 8 W HN 0.435 nan 8.180 nan 0.000 0.441 9 P HA 0.266 nan 4.420 nan 0.000 0.279 9 P C -1.171 175.675 177.300 -0.757 0.000 1.239 9 P CA 0.031 62.753 63.100 -0.631 0.000 0.789 9 P CB 2.566 33.939 31.700 -0.546 0.000 0.933 10 V N 3.291 122.909 119.914 -0.492 0.000 2.668 10 V HA 0.363 4.483 4.120 0.000 0.000 0.304 10 V C 0.132 175.962 176.094 -0.440 0.000 1.071 10 V CA -0.749 61.255 62.300 -0.494 0.000 0.894 10 V CB 2.086 33.510 31.823 -0.666 0.000 1.008 10 V HN 0.535 nan 8.190 nan 0.000 0.425 11 R N 3.339 123.600 120.500 -0.399 0.000 2.349 11 R HA 0.667 5.007 4.340 0.000 0.000 0.299 11 R C -1.085 174.864 176.300 -0.585 0.000 1.027 11 R CA -0.254 55.557 56.100 -0.481 0.000 0.958 11 R CB 1.602 31.571 30.300 -0.551 0.000 1.047 11 R HN 0.488 nan 8.270 nan 0.000 0.468 12 V N 6.354 125.982 119.914 -0.476 0.000 2.432 12 V HA 0.281 4.401 4.120 0.000 0.000 0.271 12 V C -0.563 175.269 176.094 -0.436 0.000 1.046 12 V CA -0.140 61.996 62.300 -0.274 0.000 0.945 12 V CB 0.203 31.959 31.823 -0.112 0.000 0.992 12 V HN 0.644 nan 8.190 nan 0.000 0.471 13 Y N 2.667 122.975 120.300 0.013 0.000 2.602 13 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 13 Y C 1.022 176.924 175.900 0.004 0.000 1.114 13 Y CA -0.886 57.206 58.100 -0.014 0.000 1.182 13 Y CB 0.695 39.184 38.460 0.048 0.000 1.305 13 Y HN 0.483 nan 8.280 nan 0.000 0.502 14 Y N 0.527 120.948 120.300 0.202 0.000 2.193 14 Y HA -0.316 4.234 4.550 0.000 0.000 0.285 14 Y C 2.313 178.260 175.900 0.078 0.000 1.166 14 Y CA 1.912 60.073 58.100 0.101 0.000 1.181 14 Y CB 0.019 38.523 38.460 0.072 0.000 0.976 14 Y HN 0.705 nan 8.280 nan 0.000 0.520 15 E N -0.334 120.025 120.200 0.265 0.000 2.209 15 E HA -0.225 4.125 4.350 0.000 0.000 0.196 15 E C 0.867 177.533 176.600 0.111 0.000 0.993 15 E CA 1.631 58.122 56.400 0.151 0.000 0.819 15 E CB -0.276 29.502 29.700 0.130 0.000 0.745 15 E HN 0.518 nan 8.360 nan 0.000 0.477 16 D N 1.326 121.811 120.400 0.142 0.000 2.346 16 D HA -0.021 4.619 4.640 0.000 0.000 0.206 16 D C 0.962 177.270 176.300 0.014 0.000 1.001 16 D CA 1.084 55.124 54.000 0.065 0.000 0.871 16 D CB 0.310 41.205 40.800 0.158 0.000 0.943 16 D HN 0.322 nan 8.370 nan 0.000 0.518 17 T N -0.205 114.381 114.554 0.053 0.000 2.881 17 T HA 0.430 4.780 4.350 0.000 0.000 0.278 17 T C -0.224 174.504 174.700 0.047 0.000 0.982 17 T CA -0.817 61.313 62.100 0.049 0.000 0.989 17 T CB 2.196 71.100 68.868 0.061 0.000 1.058 17 T HN -0.062 nan 8.240 nan 0.000 0.529 18 D N -0.847 119.587 120.400 0.056 0.000 2.614 18 D HA 0.562 5.202 4.640 0.000 0.000 0.264 18 D C 1.182 177.507 176.300 0.043 0.000 1.092 18 D CA -0.619 53.394 54.000 0.022 0.000 1.071 18 D CB 0.760 41.581 40.800 0.034 0.000 1.443 18 D HN 0.603 nan 8.370 nan 0.000 0.528 19 A N -0.353 122.480 122.820 0.023 0.000 2.131 19 A HA 0.090 4.410 4.320 0.000 0.000 0.220 19 A C 1.927 179.535 177.584 0.040 0.000 1.158 19 A CA 1.741 53.796 52.037 0.029 0.000 0.665 19 A CB -1.445 17.562 19.000 0.012 0.000 0.795 19 A HN 0.673 nan 8.150 nan 0.000 0.460 20 G N -1.752 107.077 108.800 0.049 0.000 2.679 20 G HA2 0.301 4.262 3.960 0.000 0.000 0.212 20 G HA3 0.301 4.262 3.960 0.000 0.000 0.212 20 G C 1.222 176.151 174.900 0.048 0.000 1.137 20 G CA 0.580 45.710 45.100 0.049 0.000 0.787 20 G HN 1.654 nan 8.290 nan 0.000 0.534 21 G N -1.643 107.189 108.800 0.053 0.000 2.141 21 G HA2 -0.048 3.912 3.960 0.000 0.000 0.242 21 G HA3 -0.048 3.912 3.960 0.000 0.000 0.242 21 G C 0.287 175.215 174.900 0.046 0.000 0.982 21 G CA 0.741 45.871 45.100 0.049 0.000 0.662 21 G HN 1.587 nan 8.290 nan 0.000 0.527 22 V N -3.616 116.332 119.914 0.056 0.000 3.156 22 V HA 0.890 5.010 4.120 0.000 0.000 0.310 22 V C 0.753 176.877 176.094 0.049 0.000 1.234 22 V CA -1.102 61.234 62.300 0.060 0.000 1.065 22 V CB 1.716 33.589 31.823 0.083 0.000 1.088 22 V HN 0.613 nan 8.190 nan 0.000 0.451 23 V N 1.623 121.551 119.914 0.023 0.000 2.585 23 V HA 0.113 4.233 4.120 0.000 0.000 0.296 23 V C -0.001 176.042 176.094 -0.085 0.000 1.035 23 V CA 0.111 62.340 62.300 -0.118 0.000 1.084 23 V CB 0.283 31.867 31.823 -0.399 0.000 0.953 23 V HN 0.844 nan 8.190 nan 0.000 0.483 24 Y N 6.171 126.342 120.300 -0.214 0.000 2.511 24 Y HA 0.033 4.583 4.550 0.000 0.000 0.332 24 Y C 1.903 177.694 175.900 -0.182 0.000 1.177 24 Y CA -0.457 57.557 58.100 -0.142 0.000 1.422 24 Y CB 0.369 38.736 38.460 -0.156 0.000 1.271 24 Y HN 0.830 nan 8.280 nan 0.000 0.550 25 H N 3.868 122.600 119.070 -0.564 0.000 2.457 25 H HA -0.140 4.417 4.556 0.000 0.000 0.297 25 H C 1.486 176.654 175.328 -0.268 0.000 1.092 25 H CA 1.458 57.294 56.048 -0.354 0.000 1.309 25 H CB -0.681 28.719 29.762 -0.604 0.000 1.382 25 H HN 0.662 nan 8.280 nan 0.000 0.535 26 A N 0.867 123.007 122.820 -1.134 0.000 2.066 26 A HA -0.028 4.292 4.320 0.000 0.000 0.218 26 A C 2.596 180.014 177.584 -0.277 0.000 1.157 26 A CA 0.941 52.638 52.037 -0.567 0.000 0.670 26 A CB -0.420 18.288 19.000 -0.487 0.000 0.804 26 A HN 0.466 nan 8.150 nan 0.000 0.453 27 S N -0.938 114.552 115.700 -0.350 0.000 2.382 27 S HA -0.142 4.328 4.470 0.000 0.000 0.228 27 S C 1.690 175.754 174.600 -0.892 0.000 1.027 27 S CA 1.379 59.246 58.200 -0.555 0.000 0.991 27 S CB -0.535 62.283 63.200 -0.635 0.000 0.823 27 S HN 0.693 nan 8.310 nan 0.000 0.469 28 Y N 1.441 121.424 120.300 -0.528 0.000 2.224 28 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 28 Y C 2.458 178.278 175.900 -0.132 0.000 1.146 28 Y CA 0.289 58.160 58.100 -0.383 0.000 1.182 28 Y CB -1.025 37.428 38.460 -0.011 0.000 0.983 28 Y HN 0.047 nan 8.280 nan 0.000 0.524 29 V N -0.239 119.770 119.914 0.158 0.000 2.332 29 V HA -0.348 3.772 4.120 0.000 0.000 0.248 29 V C 2.507 178.694 176.094 0.156 0.000 1.055 29 V CA 1.761 64.194 62.300 0.222 0.000 1.038 29 V CB -1.383 30.507 31.823 0.112 0.000 0.651 29 V HN 0.465 nan 8.190 nan 0.000 0.450 30 A N -0.276 122.565 122.820 0.035 0.000 1.898 30 A HA -0.150 4.170 4.320 0.000 0.000 0.216 30 A C 2.049 179.781 177.584 0.246 0.000 1.181 30 A CA 1.596 53.688 52.037 0.093 0.000 0.620 30 A CB -0.633 18.395 19.000 0.047 0.000 0.819 30 A HN 0.431 nan 8.150 nan 0.000 0.442 31 F N -0.973 119.014 119.950 0.063 0.000 2.126 31 F HA -0.173 4.354 4.527 0.000 0.000 0.299 31 F C 2.251 178.079 175.800 0.046 0.000 1.096 31 F CA 0.688 58.714 58.000 0.043 0.000 1.255 31 F CB -1.616 37.364 39.000 -0.034 0.000 0.997 31 F HN 0.362 nan 8.300 nan 0.000 0.479 32 Y N -0.049 120.422 120.300 0.284 0.000 2.224 32 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 32 Y C 2.614 178.527 175.900 0.021 0.000 1.146 32 Y CA 1.306 59.483 58.100 0.129 0.000 1.182 32 Y CB -0.267 38.229 38.460 0.060 0.000 0.983 32 Y HN -0.011 nan 8.280 nan 0.000 0.524 33 E N 1.113 121.419 120.200 0.177 0.000 2.077 33 E HA -0.198 4.152 4.350 0.000 0.000 0.193 33 E C 2.052 178.647 176.600 -0.008 0.000 0.989 33 E CA 1.233 57.652 56.400 0.032 0.000 0.800 33 E CB -0.084 29.641 29.700 0.042 0.000 0.746 33 E HN 0.463 nan 8.360 nan 0.000 0.452 34 R N 0.107 120.639 120.500 0.054 0.000 2.091 34 R HA -0.096 4.244 4.340 0.000 0.000 0.238 34 R C 2.490 178.658 176.300 -0.220 0.000 1.136 34 R CA 1.376 57.450 56.100 -0.043 0.000 0.959 34 R CB -0.435 29.920 30.300 0.090 0.000 0.856 34 R HN 0.145 nan 8.270 nan 0.000 0.437 35 A N 1.363 124.147 122.820 -0.060 0.000 1.902 35 A HA -0.160 4.160 4.320 0.000 0.000 0.217 35 A C 2.106 179.667 177.584 -0.039 0.000 1.181 35 A CA 1.175 53.210 52.037 -0.003 0.000 0.623 35 A CB -0.345 18.804 19.000 0.248 0.000 0.818 35 A HN 0.218 nan 8.150 nan 0.000 0.443 36 R N -1.073 119.346 120.500 -0.134 0.000 2.081 36 R HA -0.082 4.258 4.340 0.000 0.000 0.235 36 R C 2.253 178.410 176.300 -0.239 0.000 1.131 36 R CA 1.749 57.653 56.100 -0.326 0.000 0.960 36 R CB -0.787 29.074 30.300 -0.731 0.000 0.856 36 R HN 0.499 nan 8.270 nan 0.000 0.436 37 T N 1.105 115.535 114.554 -0.206 0.000 2.746 37 T HA -0.106 4.244 4.350 0.000 0.000 0.267 37 T C 1.570 176.150 174.700 -0.199 0.000 1.039 37 T CA 1.168 63.177 62.100 -0.152 0.000 1.142 37 T CB -0.047 68.743 68.868 -0.131 0.000 0.866 37 T HN 0.212 nan 8.240 nan 0.000 0.444 38 E N 0.746 120.734 120.200 -0.353 0.000 2.152 38 E HA 0.027 4.377 4.350 0.000 0.000 0.192 38 E C 2.103 178.381 176.600 -0.537 0.000 0.983 38 E CA 0.462 56.587 56.400 -0.457 0.000 0.818 38 E CB -0.351 28.795 29.700 -0.924 0.000 0.758 38 E HN 0.437 nan 8.360 nan 0.000 0.467 39 M N 0.351 119.607 119.600 -0.573 0.000 2.132 39 M HA -0.123 4.357 4.480 0.000 0.000 0.263 39 M C 2.131 178.320 176.300 -0.185 0.000 1.065 39 M CA 1.136 55.918 55.300 -0.864 0.000 1.122 39 M CB -0.111 32.353 32.600 -0.228 0.000 1.365 39 M HN 0.078 nan 8.290 nan 0.000 0.411 40 L N -0.653 120.568 121.223 -0.002 0.000 2.083 40 L HA -0.219 4.121 4.340 0.000 0.000 0.209 40 L C 2.706 179.735 176.870 0.266 0.000 1.083 40 L CA 1.148 56.151 54.840 0.271 0.000 0.752 40 L CB -0.728 41.474 42.059 0.239 0.000 0.899 40 L HN 0.365 nan 8.230 nan 0.000 0.433 41 R N -0.549 119.985 120.500 0.056 0.000 2.096 41 R HA -0.241 4.099 4.340 0.000 0.000 0.235 41 R C 2.379 178.642 176.300 -0.062 0.000 1.127 41 R CA 1.637 57.745 56.100 0.014 0.000 0.968 41 R CB -0.292 29.986 30.300 -0.035 0.000 0.861 41 R HN 0.346 nan 8.270 nan 0.000 0.440 42 H N -0.371 118.570 119.070 -0.216 0.000 2.457 42 H HA -0.126 4.430 4.556 0.000 0.000 0.297 42 H C 0.622 175.660 175.328 -0.484 0.000 1.092 42 H CA 2.075 57.943 56.048 -0.300 0.000 1.309 42 H CB -0.055 29.477 29.762 -0.384 0.000 1.382 42 H HN 0.362 nan 8.280 nan 0.000 0.535 43 H N -0.568 118.350 119.070 -0.253 0.000 2.505 43 H HA 0.171 4.727 4.556 0.000 0.000 0.289 43 H C 0.111 175.173 175.328 -0.445 0.000 1.052 43 H CA 0.536 56.395 56.048 -0.316 0.000 1.156 43 H CB 0.027 29.801 29.762 0.019 0.000 1.507 43 H HN 0.420 nan 8.280 nan 0.000 0.548 44 H N -2.063 116.907 119.070 -0.167 0.000 3.237 44 H HA -0.183 4.373 4.556 0.000 0.000 0.231 44 H C -0.570 174.582 175.328 -0.293 0.000 1.148 44 H CA 0.631 56.527 56.048 -0.252 0.000 1.155 44 H CB -2.140 27.416 29.762 -0.342 0.000 1.210 44 H HN 0.319 nan 8.280 nan 0.000 0.317 45 F N 2.683 122.733 119.950 0.168 0.000 2.606 45 F HA 0.235 4.762 4.527 0.000 0.000 0.347 45 F C 1.206 177.081 175.800 0.125 0.000 1.207 45 F CA 0.069 58.172 58.000 0.173 0.000 1.306 45 F CB 0.202 39.357 39.000 0.258 0.000 1.657 45 F HN 0.042 nan 8.300 nan 0.000 0.606 46 S N -0.281 115.533 115.700 0.190 0.000 2.608 46 S HA 0.081 4.551 4.470 0.000 0.000 0.261 46 S C 1.339 176.021 174.600 0.137 0.000 1.314 46 S CA -0.794 57.483 58.200 0.128 0.000 0.992 46 S CB 0.914 64.163 63.200 0.082 0.000 0.935 46 S HN 0.432 nan 8.310 nan 0.000 0.564 47 Q N 0.534 120.390 119.800 0.093 0.000 2.181 47 Q HA -0.205 4.135 4.340 0.000 0.000 0.205 47 Q C 2.269 178.309 176.000 0.066 0.000 0.980 47 Q CA 1.971 57.821 55.803 0.077 0.000 0.862 47 Q CB -0.688 28.081 28.738 0.050 0.000 0.905 47 Q HN 0.977 nan 8.270 nan 0.000 0.429 48 Q N 0.058 119.895 119.800 0.061 0.000 2.084 48 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 48 Q C 1.884 177.919 176.000 0.059 0.000 0.978 48 Q CA 1.546 57.379 55.803 0.048 0.000 0.844 48 Q CB -0.073 28.689 28.738 0.040 0.000 0.898 48 Q HN 0.309 nan 8.270 nan 0.000 0.426 49 A N 0.842 123.714 122.820 0.087 0.000 1.930 49 A HA -0.081 4.239 4.320 0.000 0.000 0.217 49 A C 2.075 179.749 177.584 0.150 0.000 1.175 49 A CA 0.997 53.099 52.037 0.109 0.000 0.627 49 A CB -0.555 18.515 19.000 0.117 0.000 0.815 49 A HN 0.448 nan 8.150 nan 0.000 0.443 50 L N -1.724 119.595 121.223 0.161 0.000 2.027 50 L HA -0.187 4.153 4.340 0.000 0.000 0.206 50 L C 2.732 179.612 176.870 0.016 0.000 1.074 50 L CA 1.693 56.590 54.840 0.095 0.000 0.745 50 L CB -0.463 41.624 42.059 0.048 0.000 0.898 50 L HN 0.443 nan 8.230 nan 0.000 0.433 51 M N 0.350 119.960 119.600 0.017 0.000 2.108 51 M HA -0.157 4.323 4.480 0.000 0.000 0.261 51 M C 2.278 178.581 176.300 0.005 0.000 1.066 51 M CA 2.032 57.331 55.300 -0.003 0.000 1.107 51 M CB -0.545 32.058 32.600 0.006 0.000 1.356 51 M HN 0.188 nan 8.290 nan 0.000 0.406 52 A N -1.022 121.812 122.820 0.025 0.000 1.978 52 A HA -0.183 4.137 4.320 0.000 0.000 0.220 52 A C 2.011 179.609 177.584 0.024 0.000 1.170 52 A CA 1.893 53.944 52.037 0.024 0.000 0.636 52 A CB -0.791 18.229 19.000 0.033 0.000 0.810 52 A HN 0.670 nan 8.150 nan 0.000 0.448 53 E N -0.900 119.320 120.200 0.033 0.000 2.394 53 E HA 0.170 4.520 4.350 0.000 0.000 0.191 53 E C -0.504 176.089 176.600 -0.011 0.000 1.044 53 E CA -0.380 56.036 56.400 0.027 0.000 0.939 53 E CB -0.111 29.628 29.700 0.065 0.000 1.089 53 E HN 0.421 nan 8.360 nan 0.000 0.456 54 R N -0.487 119.999 120.500 -0.022 0.000 3.251 54 R HA -0.160 4.181 4.340 0.000 0.000 0.249 54 R C -1.195 175.054 176.300 -0.085 0.000 0.949 54 R CA 0.313 56.387 56.100 -0.043 0.000 0.645 54 R CB -1.880 28.402 30.300 -0.030 0.000 1.065 54 R HN -0.043 nan 8.270 nan 0.000 0.452 55 V N -0.274 119.564 119.914 -0.128 0.000 2.709 55 V HA 0.879 4.999 4.120 0.000 0.000 0.308 55 V C -0.126 175.771 176.094 -0.328 0.000 1.062 55 V CA -0.404 61.739 62.300 -0.261 0.000 0.901 55 V CB 2.126 33.753 31.823 -0.327 0.000 1.003 55 V HN 0.396 nan 8.190 nan 0.000 0.425 56 A N 3.549 126.116 122.820 -0.421 0.000 2.520 56 A HA 0.916 5.236 4.320 0.000 0.000 0.298 56 A C -1.647 175.697 177.584 -0.400 0.000 1.051 56 A CA -0.370 51.470 52.037 -0.329 0.000 0.690 56 A CB 1.354 20.271 19.000 -0.138 0.000 1.281 56 A HN 0.539 nan 8.150 nan 0.000 0.402 57 F N 1.178 121.127 119.950 -0.001 0.000 2.436 57 F HA 0.620 5.147 4.527 0.000 0.000 0.340 57 F C 0.127 175.923 175.800 -0.007 0.000 1.113 57 F CA -0.753 57.247 58.000 -0.000 0.000 1.022 57 F CB 2.223 41.230 39.000 0.011 0.000 1.128 57 F HN 0.300 nan 8.300 nan 0.000 0.466 58 V N 3.840 123.876 119.914 0.202 0.000 2.604 58 V HA 0.404 4.524 4.120 0.000 0.000 0.305 58 V C -0.454 175.688 176.094 0.081 0.000 1.043 58 V CA -1.071 61.290 62.300 0.102 0.000 0.888 58 V CB 2.031 33.891 31.823 0.063 0.000 0.995 58 V HN 0.454 nan 8.190 nan 0.000 0.429 59 V N 5.009 124.949 119.914 0.043 0.000 2.508 59 V HA 0.200 4.321 4.120 0.000 0.000 0.281 59 V C 1.125 177.230 176.094 0.018 0.000 1.041 59 V CA 0.074 62.385 62.300 0.018 0.000 1.016 59 V CB 1.005 32.825 31.823 -0.005 0.000 0.984 59 V HN 0.935 nan 8.190 nan 0.000 0.478 60 R N 4.213 124.723 120.500 0.016 0.000 2.167 60 R HA 0.281 4.621 4.340 0.000 0.000 0.201 60 R C 0.551 176.852 176.300 0.001 0.000 1.024 60 R CA 0.861 56.968 56.100 0.012 0.000 1.053 60 R CB 0.263 30.571 30.300 0.015 0.000 0.987 60 R HN 0.654 nan 8.270 nan 0.000 0.493 61 K N -0.159 120.237 120.400 -0.007 0.000 2.543 61 K HA 0.352 4.672 4.320 0.000 0.000 0.255 61 K C -1.899 174.682 176.600 -0.032 0.000 0.934 61 K CA -0.617 55.660 56.287 -0.016 0.000 0.810 61 K CB 1.548 34.038 32.500 -0.017 0.000 1.315 61 K HN 0.080 nan 8.250 nan 0.000 0.433 62 M N 2.886 122.463 119.600 -0.038 0.000 2.271 62 M HA 0.347 4.827 4.480 0.000 0.000 0.285 62 M C -1.687 174.570 176.300 -0.072 0.000 1.059 62 M CA -0.230 55.030 55.300 -0.067 0.000 0.940 62 M CB 2.450 35.012 32.600 -0.064 0.000 1.636 62 M HN 0.584 nan 8.290 nan 0.000 0.460 63 T N 3.956 118.446 114.554 -0.106 0.000 2.786 63 T HA 0.639 4.989 4.350 0.000 0.000 0.283 63 T C -1.034 173.554 174.700 -0.187 0.000 0.992 63 T CA -0.491 61.543 62.100 -0.110 0.000 0.954 63 T CB 1.380 70.193 68.868 -0.091 0.000 0.934 63 T HN 0.447 nan 8.240 nan 0.000 0.440 64 V N 3.873 123.664 119.914 -0.206 0.000 2.487 64 V HA 0.444 4.564 4.120 0.000 0.000 0.298 64 V C -0.215 175.592 176.094 -0.478 0.000 1.028 64 V CA -0.908 61.156 62.300 -0.394 0.000 0.860 64 V CB 1.872 33.421 31.823 -0.458 0.000 0.991 64 V HN 0.843 nan 8.190 nan 0.000 0.427 65 E N 3.833 123.693 120.200 -0.567 0.000 2.145 65 E HA 0.491 4.841 4.350 0.000 0.000 0.270 65 E C -1.713 174.331 176.600 -0.928 0.000 0.906 65 E CA -0.534 55.519 56.400 -0.579 0.000 0.761 65 E CB 1.836 31.282 29.700 -0.424 0.000 1.116 65 E HN 0.630 nan 8.360 nan 0.000 0.408 66 Y N 1.678 121.642 120.300 -0.561 0.000 2.330 66 Y HA 0.191 4.741 4.550 0.000 0.000 0.336 66 Y C 0.129 175.696 175.900 -0.556 0.000 1.036 66 Y CA -0.337 57.457 58.100 -0.510 0.000 1.125 66 Y CB 0.629 38.932 38.460 -0.262 0.000 1.194 66 Y HN 0.595 nan 8.280 nan 0.000 0.469 67 Y N 0.877 121.225 120.300 0.080 0.000 2.678 67 Y HA 0.606 5.156 4.550 0.000 0.000 0.274 67 Y C 0.735 176.667 175.900 0.053 0.000 1.114 67 Y CA -0.150 57.980 58.100 0.049 0.000 1.274 67 Y CB 0.149 38.620 38.460 0.019 0.000 1.438 67 Y HN 0.542 nan 8.280 nan 0.000 0.493 68 A N 0.843 123.785 122.820 0.203 0.000 2.539 68 A HA 0.699 5.020 4.320 0.000 0.000 0.296 68 A C -2.849 174.814 177.584 0.131 0.000 1.073 68 A CA -1.621 50.501 52.037 0.142 0.000 0.700 68 A CB 1.103 20.181 19.000 0.129 0.000 1.296 68 A HN -0.078 nan 8.150 nan 0.000 0.405 69 P HA 0.596 nan 4.420 nan 0.000 0.281 69 P C -0.525 176.887 177.300 0.186 0.000 1.264 69 P CA -0.132 63.078 63.100 0.182 0.000 0.824 69 P CB 1.797 33.579 31.700 0.138 0.000 1.092 70 A N 2.075 125.049 122.820 0.257 0.000 2.330 70 A HA 0.749 5.069 4.320 0.000 0.000 0.329 70 A C -0.027 177.623 177.584 0.110 0.000 1.135 70 A CA -0.778 51.373 52.037 0.189 0.000 0.817 70 A CB 1.256 20.423 19.000 0.278 0.000 1.269 70 A HN 0.526 nan 8.150 nan 0.000 0.469 71 R N -0.295 120.234 120.500 0.049 0.000 2.930 71 R HA 0.503 4.843 4.340 0.000 0.000 0.257 71 R C -1.045 175.225 176.300 -0.049 0.000 1.107 71 R CA -1.133 54.970 56.100 0.006 0.000 0.999 71 R CB 1.203 31.504 30.300 0.002 0.000 1.209 71 R HN 0.621 nan 8.270 nan 0.000 0.486 72 L N 2.214 123.383 121.223 -0.090 0.000 2.640 72 L HA -0.099 4.241 4.340 0.000 0.000 0.280 72 L C 0.033 176.791 176.870 -0.187 0.000 1.229 72 L CA 1.570 56.299 54.840 -0.184 0.000 0.919 72 L CB -0.266 41.623 42.059 -0.284 0.000 1.168 72 L HN 0.787 nan 8.230 nan 0.000 0.496 73 D N 0.975 121.232 120.400 -0.237 0.000 3.028 73 D HA -0.206 4.434 4.640 0.000 0.000 0.207 73 D C -0.374 175.812 176.300 -0.190 0.000 1.100 73 D CA 1.293 55.150 54.000 -0.239 0.000 0.995 73 D CB -0.811 39.880 40.800 -0.182 0.000 1.108 73 D HN 0.758 nan 8.370 nan 0.000 0.421 74 D N -0.021 120.289 120.400 -0.151 0.000 2.372 74 D HA 0.302 4.943 4.640 0.000 0.000 0.243 74 D C 0.527 176.735 176.300 -0.153 0.000 1.121 74 D CA -0.030 53.904 54.000 -0.110 0.000 0.898 74 D CB 0.647 41.417 40.800 -0.050 0.000 1.202 74 D HN 0.135 nan 8.370 nan 0.000 0.428 75 M N 3.290 122.808 119.600 -0.137 0.000 2.088 75 M HA 0.313 4.793 4.480 0.000 0.000 0.346 75 M C -1.506 174.711 176.300 -0.138 0.000 1.111 75 M CA -0.252 54.946 55.300 -0.171 0.000 1.017 75 M CB 0.321 32.826 32.600 -0.158 0.000 1.568 75 M HN 0.220 nan 8.290 nan 0.000 0.445 76 L N 2.689 123.813 121.223 -0.164 0.000 2.365 76 L HA 0.661 5.001 4.340 0.000 0.000 0.267 76 L C -0.193 176.588 176.870 -0.148 0.000 1.033 76 L CA -0.789 53.983 54.840 -0.112 0.000 0.802 76 L CB 1.585 43.603 42.059 -0.069 0.000 1.267 76 L HN 0.620 nan 8.230 nan 0.000 0.457 77 E N 1.374 121.520 120.200 -0.089 0.000 2.241 77 E HA 0.460 4.810 4.350 0.000 0.000 0.263 77 E C -1.533 175.054 176.600 -0.022 0.000 0.882 77 E CA -0.528 55.817 56.400 -0.092 0.000 0.769 77 E CB 1.721 31.371 29.700 -0.085 0.000 1.185 77 E HN 0.446 nan 8.360 nan 0.000 0.415 78 I N 3.768 124.349 120.570 0.019 0.000 2.359 78 I HA 0.220 4.390 4.170 0.000 0.000 0.294 78 I C -0.076 176.122 176.117 0.136 0.000 0.987 78 I CA -0.650 60.714 61.300 0.107 0.000 1.225 78 I CB 1.615 39.717 38.000 0.171 0.000 1.366 78 I HN 0.433 nan 8.210 nan 0.000 0.466 79 Q N 4.889 124.782 119.800 0.155 0.000 2.293 79 Q HA 0.559 4.899 4.340 0.000 0.000 0.261 79 Q C -0.978 175.153 176.000 0.218 0.000 0.960 79 Q CA -0.568 55.323 55.803 0.147 0.000 0.882 79 Q CB 2.296 31.093 28.738 0.100 0.000 1.275 79 Q HN 0.564 nan 8.270 nan 0.000 0.445 80 T N 1.984 116.697 114.554 0.264 0.000 2.916 80 T HA 0.499 4.849 4.350 0.000 0.000 0.298 80 T C -1.211 173.644 174.700 0.259 0.000 1.031 80 T CA -0.937 61.335 62.100 0.287 0.000 0.993 80 T CB 1.514 70.597 68.868 0.358 0.000 1.045 80 T HN 0.722 nan 8.240 nan 0.000 0.454 81 E N 1.817 122.124 120.200 0.177 0.000 2.372 81 E HA 0.539 4.889 4.350 0.000 0.000 0.279 81 E C -1.479 175.054 176.600 -0.112 0.000 0.946 81 E CA -1.007 55.434 56.400 0.067 0.000 0.769 81 E CB 1.430 31.168 29.700 0.062 0.000 1.230 81 E HN 0.468 nan 8.360 nan 0.000 0.442 82 I N 3.447 123.825 120.570 -0.320 0.000 2.291 82 I HA 0.091 4.261 4.170 0.000 0.000 0.292 82 I C 0.685 176.608 176.117 -0.322 0.000 1.064 82 I CA -0.146 60.782 61.300 -0.621 0.000 1.269 82 I CB 1.085 38.526 38.000 -0.931 0.000 1.418 82 I HN 0.732 nan 8.210 nan 0.000 0.485 83 T N 3.632 118.029 114.554 -0.261 0.000 2.643 83 T HA -0.057 4.293 4.350 0.000 0.000 0.256 83 T C 0.808 175.422 174.700 -0.143 0.000 1.061 83 T CA 1.074 63.084 62.100 -0.150 0.000 1.163 83 T CB 0.078 68.879 68.868 -0.112 0.000 0.865 83 T HN 0.703 nan 8.240 nan 0.000 0.407 84 S N 0.206 115.808 115.700 -0.164 0.000 2.542 84 S HA 0.750 5.220 4.470 0.000 0.000 0.293 84 S C -0.937 173.568 174.600 -0.159 0.000 1.089 84 S CA -1.058 57.065 58.200 -0.129 0.000 0.961 84 S CB 1.795 64.941 63.200 -0.090 0.000 1.062 84 S HN 0.251 nan 8.310 nan 0.000 0.483 85 M N 2.531 122.061 119.600 -0.117 0.000 2.253 85 M HA 0.501 4.981 4.480 0.000 0.000 0.314 85 M C 0.095 176.358 176.300 -0.063 0.000 1.019 85 M CA -0.517 54.718 55.300 -0.108 0.000 0.932 85 M CB 2.410 34.955 32.600 -0.091 0.000 1.606 85 M HN 0.839 nan 8.290 nan 0.000 0.430 86 R N 1.007 121.476 120.500 -0.052 0.000 2.936 86 R HA 0.623 4.964 4.340 0.000 0.000 0.218 86 R C 1.266 177.557 176.300 -0.016 0.000 1.528 86 R CA 0.098 56.181 56.100 -0.030 0.000 1.005 86 R CB 0.525 30.809 30.300 -0.027 0.000 2.099 86 R HN 0.849 nan 8.270 nan 0.000 0.527 87 G N -0.881 107.914 108.800 -0.008 0.000 2.453 87 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 87 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 87 G C 0.928 175.833 174.900 0.008 0.000 1.201 87 G CA 1.538 46.637 45.100 -0.000 0.000 0.784 87 G HN 0.617 nan 8.290 nan 0.000 0.545 88 T N -2.436 112.125 114.554 0.012 0.000 3.288 88 T HA 0.523 4.873 4.350 0.000 0.000 0.293 88 T C 0.182 174.910 174.700 0.047 0.000 1.008 88 T CA 0.466 62.583 62.100 0.028 0.000 0.929 88 T CB 0.180 69.060 68.868 0.020 0.000 1.152 88 T HN 0.667 nan 8.240 nan 0.000 0.517 89 S N 1.061 116.778 115.700 0.028 0.000 2.625 89 S HA 0.872 5.342 4.470 0.000 0.000 0.271 89 S C -1.631 172.942 174.600 -0.045 0.000 1.161 89 S CA -1.001 57.211 58.200 0.020 0.000 0.820 89 S CB 1.931 65.136 63.200 0.008 0.000 1.137 89 S HN 0.948 nan 8.310 nan 0.000 0.470 90 L N -1.887 119.276 121.223 -0.100 0.000 2.622 90 L HA 0.928 5.268 4.340 0.000 0.000 0.258 90 L C -1.691 175.044 176.870 -0.224 0.000 0.996 90 L CA -0.919 53.792 54.840 -0.214 0.000 0.858 90 L CB 1.238 43.075 42.059 -0.369 0.000 1.449 90 L HN 0.554 nan 8.230 nan 0.000 0.411 91 V N 1.703 121.460 119.914 -0.261 0.000 2.435 91 V HA 0.547 4.667 4.120 0.000 0.000 0.290 91 V C -0.724 175.197 176.094 -0.289 0.000 1.030 91 V CA -0.023 62.165 62.300 -0.186 0.000 0.881 91 V CB 1.310 33.060 31.823 -0.122 0.000 0.983 91 V HN 0.609 nan 8.190 nan 0.000 0.445 92 F N 2.009 121.844 119.950 -0.192 0.000 2.415 92 F HA 0.510 5.037 4.527 0.000 0.000 0.348 92 F C 0.772 176.482 175.800 -0.150 0.000 1.119 92 F CA -0.216 57.671 58.000 -0.188 0.000 1.069 92 F CB 1.921 40.800 39.000 -0.201 0.000 1.124 92 F HN 0.344 nan 8.300 nan 0.000 0.472 93 T N 4.237 118.822 114.554 0.051 0.000 2.770 93 T HA 0.445 4.795 4.350 0.000 0.000 0.283 93 T C -0.506 174.220 174.700 0.043 0.000 0.988 93 T CA -0.672 61.430 62.100 0.004 0.000 0.957 93 T CB 0.878 69.738 68.868 -0.014 0.000 0.930 93 T HN 0.513 nan 8.240 nan 0.000 0.443 94 Q N 2.245 122.037 119.800 -0.013 0.000 2.451 94 Q HA 0.709 5.049 4.340 0.000 0.000 0.281 94 Q C -0.687 175.393 176.000 0.133 0.000 1.099 94 Q CA -1.142 54.712 55.803 0.085 0.000 0.806 94 Q CB 2.856 31.648 28.738 0.090 0.000 1.419 94 Q HN 0.458 nan 8.270 nan 0.000 0.427 95 R N 0.863 121.525 120.500 0.270 0.000 2.626 95 R HA 0.590 4.930 4.340 0.000 0.000 0.274 95 R C -1.171 175.262 176.300 0.222 0.000 1.031 95 R CA -0.613 55.626 56.100 0.231 0.000 0.898 95 R CB 1.857 32.227 30.300 0.117 0.000 1.222 95 R HN 0.520 nan 8.270 nan 0.000 0.455 96 I N 3.090 123.753 120.570 0.155 0.000 2.406 96 I HA 0.408 4.578 4.170 0.000 0.000 0.290 96 I C -0.096 176.057 176.117 0.061 0.000 0.999 96 I CA -1.065 60.274 61.300 0.064 0.000 1.124 96 I CB 1.961 39.946 38.000 -0.024 0.000 1.289 96 I HN 0.352 nan 8.210 nan 0.000 0.441 97 V N 2.793 122.737 119.914 0.050 0.000 2.960 97 V HA 0.664 4.784 4.120 0.000 0.000 0.315 97 V C -0.545 175.571 176.094 0.036 0.000 1.087 97 V CA -0.737 61.594 62.300 0.051 0.000 0.982 97 V CB 1.843 33.694 31.823 0.046 0.000 1.039 97 V HN 0.833 nan 8.190 nan 0.000 0.437 98 N N 2.315 121.039 118.700 0.041 0.000 2.495 98 N HA 0.555 5.295 4.740 0.000 0.000 0.294 98 N C 1.065 176.576 175.510 0.001 0.000 1.276 98 N CA -0.108 52.955 53.050 0.021 0.000 0.973 98 N CB 0.465 38.971 38.487 0.032 0.000 1.143 98 N HN 1.007 nan 8.380 nan 0.000 0.589 99 A N -1.369 121.441 122.820 -0.016 0.000 2.186 99 A HA -0.168 4.152 4.320 0.000 0.000 0.219 99 A C 1.591 179.166 177.584 -0.014 0.000 1.159 99 A CA 1.722 53.742 52.037 -0.027 0.000 0.680 99 A CB -0.878 18.100 19.000 -0.037 0.000 0.787 99 A HN 0.766 nan 8.150 nan 0.000 0.467 100 E N -0.652 119.549 120.200 0.000 0.000 2.481 100 E HA 0.084 4.434 4.350 0.000 0.000 0.198 100 E C 0.172 176.789 176.600 0.029 0.000 1.027 100 E CA 0.144 56.546 56.400 0.003 0.000 0.900 100 E CB -0.115 29.584 29.700 -0.001 0.000 0.993 100 E HN 0.439 nan 8.360 nan 0.000 0.482 101 N N -0.221 118.506 118.700 0.045 0.000 2.800 101 N HA -0.155 4.585 4.740 0.000 0.000 0.250 101 N C -0.865 174.739 175.510 0.156 0.000 1.078 101 N CA 1.299 54.401 53.050 0.085 0.000 0.804 101 N CB -1.853 36.696 38.487 0.104 0.000 1.135 101 N HN 0.123 nan 8.380 nan 0.000 0.565 102 T N 1.460 116.087 114.554 0.121 0.000 2.814 102 T HA 0.243 4.593 4.350 0.000 0.000 0.297 102 T C 0.624 175.389 174.700 0.109 0.000 0.956 102 T CA -0.444 61.740 62.100 0.141 0.000 1.123 102 T CB 0.942 69.861 68.868 0.086 0.000 0.902 102 T HN 0.130 nan 8.240 nan 0.000 0.528 103 L N 5.908 127.189 121.223 0.097 0.000 2.456 103 L HA 0.200 4.540 4.340 0.000 0.000 0.277 103 L C 0.793 177.760 176.870 0.163 0.000 1.124 103 L CA 0.369 55.266 54.840 0.094 0.000 0.880 103 L CB -0.317 41.765 42.059 0.038 0.000 1.192 103 L HN 0.710 nan 8.230 nan 0.000 0.463 104 L N 3.882 125.184 121.223 0.132 0.000 2.168 104 L HA 0.161 4.501 4.340 0.000 0.000 0.203 104 L C 0.217 177.124 176.870 0.061 0.000 1.078 104 L CA 0.474 55.377 54.840 0.105 0.000 0.780 104 L CB -0.317 41.768 42.059 0.045 0.000 0.939 104 L HN 0.891 nan 8.230 nan 0.000 0.451 105 N N -0.817 117.879 118.700 -0.006 0.000 3.185 105 N HA 0.327 5.067 4.740 0.000 0.000 0.238 105 N C -1.427 174.060 175.510 -0.038 0.000 1.451 105 N CA -0.975 51.953 53.050 -0.203 0.000 0.888 105 N CB 1.211 39.406 38.487 -0.487 0.000 1.413 105 N HN 0.114 nan 8.380 nan 0.000 0.511 106 E N -0.556 119.557 120.200 -0.145 0.000 2.408 106 E HA 0.832 5.182 4.350 0.000 0.000 0.275 106 E C -1.710 174.735 176.600 -0.260 0.000 0.935 106 E CA -1.546 54.826 56.400 -0.048 0.000 0.775 106 E CB 2.181 31.896 29.700 0.025 0.000 1.277 106 E HN 0.825 nan 8.360 nan 0.000 0.455 107 A N 1.234 123.829 122.820 -0.375 0.000 2.539 107 A HA 0.580 4.900 4.320 0.000 0.000 0.296 107 A C -1.442 175.951 177.584 -0.319 0.000 1.073 107 A CA -0.712 51.025 52.037 -0.500 0.000 0.700 107 A CB 2.031 20.416 19.000 -1.026 0.000 1.296 107 A HN 0.700 nan 8.150 nan 0.000 0.405 108 E N 1.320 121.382 120.200 -0.230 0.000 2.185 108 E HA 0.572 4.922 4.350 0.000 0.000 0.261 108 E C -1.744 174.782 176.600 -0.124 0.000 0.879 108 E CA -0.459 55.858 56.400 -0.137 0.000 0.756 108 E CB 1.542 31.185 29.700 -0.096 0.000 1.152 108 E HN 0.417 nan 8.360 nan 0.000 0.416 109 V N 5.593 125.459 119.914 -0.080 0.000 2.378 109 V HA 0.290 4.410 4.120 0.000 0.000 0.288 109 V C -0.483 175.620 176.094 0.015 0.000 1.016 109 V CA -0.915 61.354 62.300 -0.051 0.000 0.840 109 V CB 1.202 32.972 31.823 -0.089 0.000 0.994 109 V HN 0.628 nan 8.190 nan 0.000 0.431 110 L N 8.064 129.283 121.223 -0.008 0.000 2.260 110 L HA 0.724 5.064 4.340 0.000 0.000 0.289 110 L C -0.137 176.744 176.870 0.019 0.000 1.057 110 L CA 0.113 54.952 54.840 -0.001 0.000 0.811 110 L CB 1.370 43.419 42.059 -0.016 0.000 1.184 110 L HN 0.597 nan 8.230 nan 0.000 0.429 111 V N 4.428 124.364 119.914 0.036 0.000 2.715 111 V HA 0.862 4.982 4.120 0.000 0.000 0.310 111 V C -0.368 175.776 176.094 0.084 0.000 1.054 111 V CA -0.573 61.765 62.300 0.063 0.000 0.928 111 V CB 1.661 33.525 31.823 0.068 0.000 1.007 111 V HN 0.719 nan 8.190 nan 0.000 0.437 112 V N 1.370 121.360 119.914 0.128 0.000 2.547 112 V HA 0.647 4.767 4.120 0.000 0.000 0.299 112 V C 0.319 176.545 176.094 0.220 0.000 1.040 112 V CA -0.617 61.761 62.300 0.129 0.000 0.913 112 V CB 0.963 32.829 31.823 0.071 0.000 0.992 112 V HN 1.280 nan 8.190 nan 0.000 0.449 113 C N 5.038 124.455 119.300 0.195 0.000 2.415 113 C HA 0.769 5.229 4.460 0.000 0.000 0.369 113 C C 0.140 175.128 174.990 -0.003 0.000 1.279 113 C CA 0.154 59.240 59.018 0.113 0.000 1.886 113 C CB -0.535 27.270 27.740 0.109 0.000 2.468 113 C HN 0.874 nan 8.230 nan 0.000 0.553 114 V N 5.816 125.683 119.914 -0.079 0.000 2.823 114 V HA 0.411 4.531 4.120 0.000 0.000 0.312 114 V C -0.370 175.670 176.094 -0.091 0.000 1.072 114 V CA -0.490 61.773 62.300 -0.061 0.000 0.937 114 V CB 1.969 33.772 31.823 -0.034 0.000 1.013 114 V HN 0.808 nan 8.190 nan 0.000 0.430 115 D N 4.118 124.483 120.400 -0.058 0.000 2.411 115 D HA 0.295 4.935 4.640 0.000 0.000 0.225 115 D C -1.715 174.558 176.300 -0.045 0.000 1.156 115 D CA -1.897 52.070 54.000 -0.055 0.000 0.874 115 D CB 2.019 42.797 40.800 -0.036 0.000 1.034 115 D HN 0.176 nan 8.370 nan 0.000 0.502 116 P HA -0.207 nan 4.420 nan 0.000 0.219 116 P C 1.679 178.964 177.300 -0.024 0.000 1.151 116 P CA 0.621 63.698 63.100 -0.038 0.000 0.850 116 P CB 0.308 31.984 31.700 -0.041 0.000 0.784 117 L N -1.351 119.858 121.223 -0.022 0.000 2.127 117 L HA -0.141 4.199 4.340 0.000 0.000 0.211 117 L C 1.681 178.544 176.870 -0.012 0.000 1.089 117 L CA 2.016 56.847 54.840 -0.015 0.000 0.757 117 L CB -1.107 40.943 42.059 -0.014 0.000 0.899 117 L HN 0.084 nan 8.230 nan 0.000 0.434 118 K N -1.546 118.846 120.400 -0.013 0.000 2.625 118 K HA 0.149 4.470 4.320 0.000 0.000 0.190 118 K C 0.342 176.936 176.600 -0.010 0.000 1.174 118 K CA -0.086 56.195 56.287 -0.010 0.000 1.103 118 K CB 0.321 32.816 32.500 -0.008 0.000 0.900 118 K HN -0.121 nan 8.250 nan 0.000 0.540 119 M N 1.055 120.647 119.600 -0.013 0.000 2.302 119 M HA -0.236 4.244 4.480 0.000 0.000 0.200 119 M C -1.094 175.200 176.300 -0.009 0.000 0.366 119 M CA 1.095 56.388 55.300 -0.012 0.000 0.440 119 M CB -1.749 30.847 32.600 -0.006 0.000 1.475 119 M HN 0.034 nan 8.290 nan 0.000 0.905 120 K N -0.032 120.361 120.400 -0.012 0.000 2.206 120 K HA 0.623 4.944 4.320 0.000 0.000 0.264 120 K C -2.197 174.396 176.600 -0.011 0.000 0.967 120 K CA -2.009 54.273 56.287 -0.009 0.000 0.844 120 K CB 0.969 33.464 32.500 -0.008 0.000 1.099 120 K HN -0.026 nan 8.250 nan 0.000 0.441 121 P HA -0.045 nan 4.420 nan 0.000 0.266 121 P C -0.462 176.835 177.300 -0.006 0.000 1.186 121 P CA 0.387 63.487 63.100 -0.000 0.000 0.767 121 P CB 0.414 32.118 31.700 0.006 0.000 0.820 122 R N 1.453 121.949 120.500 -0.007 0.000 2.739 122 R HA 0.826 5.166 4.340 0.000 0.000 0.271 122 R C -1.206 175.093 176.300 -0.001 0.000 1.010 122 R CA -1.279 54.815 56.100 -0.011 0.000 0.897 122 R CB 1.054 31.338 30.300 -0.027 0.000 1.236 122 R HN 0.309 nan 8.270 nan 0.000 0.466 123 A N 2.205 125.025 122.820 -0.000 0.000 2.445 123 A HA 0.351 4.671 4.320 0.000 0.000 0.242 123 A C -0.197 177.394 177.584 0.011 0.000 1.075 123 A CA -0.463 51.578 52.037 0.007 0.000 0.777 123 A CB 0.048 19.051 19.000 0.005 0.000 1.013 123 A HN 0.490 nan 8.150 nan 0.000 0.493 124 L N 3.121 124.359 121.223 0.026 0.000 2.540 124 L HA 0.179 4.519 4.340 0.000 0.000 0.276 124 L C -1.837 175.047 176.870 0.022 0.000 1.212 124 L CA -0.558 54.306 54.840 0.040 0.000 0.893 124 L CB -0.661 41.426 42.059 0.047 0.000 1.138 124 L HN 0.454 nan 8.230 nan 0.000 0.491 125 P HA 0.064 nan 4.420 nan 0.000 0.271 125 P C 0.289 177.611 177.300 0.037 0.000 1.218 125 P CA -0.454 62.658 63.100 0.021 0.000 0.780 125 P CB 0.638 32.351 31.700 0.021 0.000 0.901 126 K N 2.708 123.133 120.400 0.041 0.000 2.103 126 K HA -0.185 4.136 4.320 0.000 0.000 0.207 126 K C 1.695 178.337 176.600 0.069 0.000 1.048 126 K CA 2.417 58.731 56.287 0.045 0.000 0.930 126 K CB -1.182 31.340 32.500 0.037 0.000 0.716 126 K HN 0.454 nan 8.250 nan 0.000 0.444 127 S N 0.449 116.213 115.700 0.107 0.000 2.370 127 S HA -0.145 4.325 4.470 0.000 0.000 0.226 127 S C 1.974 176.705 174.600 0.219 0.000 1.033 127 S CA 1.293 59.612 58.200 0.198 0.000 1.011 127 S CB -0.510 62.877 63.200 0.311 0.000 0.852 127 S HN 0.238 nan 8.310 nan 0.000 0.457 128 I N 1.662 122.274 120.570 0.070 0.000 2.233 128 I HA -0.053 4.117 4.170 0.000 0.000 0.243 128 I C 2.605 178.774 176.117 0.087 0.000 1.093 128 I CA 0.798 62.077 61.300 -0.035 0.000 1.380 128 I CB -1.455 36.505 38.000 -0.067 0.000 1.067 128 I HN 0.234 nan 8.210 nan 0.000 0.413 129 V N 1.547 121.497 119.914 0.061 0.000 2.332 129 V HA -0.258 3.862 4.120 0.000 0.000 0.248 129 V C 2.809 178.926 176.094 0.038 0.000 1.055 129 V CA 1.903 64.234 62.300 0.051 0.000 1.038 129 V CB -1.140 30.701 31.823 0.031 0.000 0.651 129 V HN 0.461 nan 8.190 nan 0.000 0.450 130 A N -0.343 122.496 122.820 0.032 0.000 1.969 130 A HA -0.196 4.124 4.320 0.000 0.000 0.218 130 A C 2.183 179.753 177.584 -0.023 0.000 1.169 130 A CA 1.808 53.854 52.037 0.015 0.000 0.635 130 A CB -0.384 18.632 19.000 0.027 0.000 0.810 130 A HN 0.545 nan 8.150 nan 0.000 0.445 131 E N -0.583 119.576 120.200 -0.069 0.000 2.072 131 E HA -0.035 4.315 4.350 0.000 0.000 0.190 131 E C 0.833 177.135 176.600 -0.497 0.000 0.982 131 E CA 1.102 57.343 56.400 -0.264 0.000 0.803 131 E CB -0.311 29.213 29.700 -0.292 0.000 0.755 131 E HN 0.606 nan 8.360 nan 0.000 0.453 132 F N 1.202 121.126 119.950 -0.044 0.000 2.645 132 F HA 0.193 4.720 4.527 0.000 0.000 0.300 132 F C 0.389 176.141 175.800 -0.079 0.000 1.115 132 F CA -0.458 57.472 58.000 -0.116 0.000 1.355 132 F CB 0.078 38.947 39.000 -0.218 0.000 1.026 132 F HN -0.151 nan 8.300 nan 0.000 0.536 133 K N 0.972 121.403 120.400 0.052 0.000 2.185 133 K HA 0.488 4.808 4.320 0.000 0.000 0.271 133 K C -0.405 176.218 176.600 0.038 0.000 1.013 133 K CA -0.453 55.856 56.287 0.037 0.000 0.943 133 K CB 1.853 34.365 32.500 0.020 0.000 0.998 133 K HN 0.281 nan 8.250 nan 0.000 0.468 134 Q N 0.000 119.821 119.800 0.035 0.000 2.315 134 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 134 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 134 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481