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 1tvg_1_A DATA FIRST_RESID 4 DATA SEQUENCE IDLCLSSEGS EVILATSSDE KHPPENIIDG NPETFWTTTG MFPQEFIICF DATA SEQUENCE HKHVRIERLV IQSYFVQTLK IEKSTSKEPV DFEQWIEKDL VHTEGQLQNE DATA SEQUENCE EIVAHXGSAT YLRFIIVSAF DHFASVHSVS AEGTVVS 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.175 176.117 0.097 0.000 1.063 4 I CA 0.000 61.346 61.300 0.077 0.000 1.566 4 I CB 0.000 38.038 38.000 0.064 0.000 1.214 5 D N 0.127 120.576 120.400 0.082 0.000 3.771 5 D HA -0.291 4.350 4.640 0.001 0.000 0.145 5 D C 0.982 177.345 176.300 0.105 0.000 0.892 5 D CA 2.434 56.483 54.000 0.081 0.000 1.080 5 D CB -0.910 39.935 40.800 0.076 0.000 0.498 5 D HN 0.486 nan 8.370 nan 0.000 0.499 6 L N -0.422 120.869 121.223 0.114 0.000 2.129 6 L HA -0.189 4.152 4.340 0.001 0.000 0.212 6 L C 2.666 179.739 176.870 0.339 0.000 1.087 6 L CA 1.655 56.581 54.840 0.143 0.000 0.757 6 L CB -0.401 41.661 42.059 0.004 0.000 0.896 6 L HN 0.440 nan 8.230 nan 0.000 0.434 7 C N -0.643 118.861 119.300 0.339 0.000 2.481 7 C HA 0.101 4.562 4.460 0.001 0.000 0.275 7 C C 1.472 176.548 174.990 0.144 0.000 1.419 7 C CA -0.859 58.330 59.018 0.284 0.000 1.773 7 C CB -0.935 26.930 27.740 0.208 0.000 1.862 7 C HN 0.218 nan 8.230 nan 0.000 0.530 8 L N 2.092 123.390 121.223 0.125 0.000 2.525 8 L HA -0.003 4.338 4.340 0.001 0.000 0.278 8 L C 1.713 178.628 176.870 0.074 0.000 1.218 8 L CA 0.158 55.045 54.840 0.080 0.000 0.878 8 L CB 0.504 42.605 42.059 0.070 0.000 1.127 8 L HN 0.361 nan 8.230 nan 0.000 0.492 9 S N -0.372 115.356 115.700 0.047 0.000 2.423 9 S HA -0.165 4.306 4.470 0.001 0.000 0.231 9 S C 1.818 176.445 174.600 0.044 0.000 1.014 9 S CA 0.846 59.072 58.200 0.043 0.000 0.965 9 S CB -0.327 62.886 63.200 0.021 0.000 0.785 9 S HN 0.827 nan 8.310 nan 0.000 0.495 10 S N 1.285 117.009 115.700 0.039 0.000 2.474 10 S HA 0.051 4.522 4.470 0.001 0.000 0.235 10 S C 1.404 176.029 174.600 0.041 0.000 0.997 10 S CA 0.517 58.737 58.200 0.033 0.000 0.949 10 S CB -0.305 62.913 63.200 0.029 0.000 0.766 10 S HN 0.431 nan 8.310 nan 0.000 0.517 11 E N 0.659 120.895 120.200 0.060 0.000 2.474 11 E HA 0.254 4.605 4.350 0.001 0.000 0.195 11 E C 1.365 178.015 176.600 0.083 0.000 1.039 11 E CA 0.550 56.992 56.400 0.070 0.000 0.881 11 E CB 0.330 30.083 29.700 0.089 0.000 0.970 11 E HN 0.696 nan 8.360 nan 0.000 0.486 12 G N 0.859 109.707 108.800 0.080 0.000 2.195 12 G HA2 -0.230 3.731 3.960 0.001 0.000 0.224 12 G HA3 -0.230 3.731 3.960 0.001 0.000 0.224 12 G C 0.590 175.595 174.900 0.175 0.000 0.990 12 G CA 0.275 45.428 45.100 0.089 0.000 0.639 12 G HN 0.229 nan 8.290 nan 0.000 0.514 13 S N 0.100 115.901 115.700 0.169 0.000 2.614 13 S HA 0.584 5.055 4.470 0.001 0.000 0.265 13 S C 0.062 174.729 174.600 0.113 0.000 1.303 13 S CA 0.415 58.705 58.200 0.149 0.000 1.000 13 S CB 1.890 65.153 63.200 0.105 0.000 0.935 13 S HN 0.681 nan 8.310 nan 0.000 0.551 14 E N 0.186 120.410 120.200 0.041 0.000 2.366 14 E HA 0.438 4.789 4.350 0.001 0.000 0.278 14 E C -1.944 174.643 176.600 -0.023 0.000 0.923 14 E CA -0.671 55.756 56.400 0.046 0.000 0.761 14 E CB 1.392 31.202 29.700 0.183 0.000 1.231 14 E HN 0.340 nan 8.360 nan 0.000 0.443 15 V N 5.390 125.284 119.914 -0.032 0.000 2.407 15 V HA 0.440 4.561 4.120 0.001 0.000 0.278 15 V C 0.350 176.432 176.094 -0.021 0.000 1.037 15 V CA -0.288 61.982 62.300 -0.051 0.000 0.900 15 V CB 0.509 32.225 31.823 -0.178 0.000 0.983 15 V HN 0.550 nan 8.190 nan 0.000 0.459 16 I N 1.647 122.230 120.570 0.022 0.000 3.042 16 I HA 0.627 4.797 4.170 0.001 0.000 0.310 16 I C 0.071 176.206 176.117 0.031 0.000 1.117 16 I CA -1.456 59.864 61.300 0.033 0.000 1.003 16 I CB 2.046 40.086 38.000 0.067 0.000 1.228 16 I HN 0.445 nan 8.210 nan 0.000 0.443 17 L N 0.877 122.117 121.223 0.027 0.000 3.678 17 L HA -0.214 4.127 4.340 0.001 0.000 0.425 17 L C 0.453 177.342 176.870 0.031 0.000 1.240 17 L CA 0.517 55.371 54.840 0.024 0.000 0.876 17 L CB -1.616 40.447 42.059 0.008 0.000 1.766 17 L HN 0.878 nan 8.230 nan 0.000 0.917 18 A N -0.362 122.476 122.820 0.031 0.000 2.354 18 A HA 0.558 4.879 4.320 0.001 0.000 0.269 18 A C 1.442 179.139 177.584 0.187 0.000 1.109 18 A CA 0.272 52.340 52.037 0.053 0.000 0.800 18 A CB 0.502 19.442 19.000 -0.100 0.000 1.045 18 A HN 0.493 nan 8.150 nan 0.000 0.489 19 T N -0.861 113.872 114.554 0.298 0.000 3.148 19 T HA 0.211 4.562 4.350 0.001 0.000 0.253 19 T C 0.559 175.411 174.700 0.253 0.000 1.134 19 T CA 0.735 62.977 62.100 0.237 0.000 1.051 19 T CB -0.194 68.785 68.868 0.186 0.000 0.959 19 T HN 0.373 nan 8.240 nan 0.000 0.525 20 S N 1.142 117.103 115.700 0.436 0.000 2.536 20 S HA 0.589 5.060 4.470 0.001 0.000 0.287 20 S C -0.168 174.643 174.600 0.353 0.000 1.101 20 S CA -0.869 57.488 58.200 0.262 0.000 0.950 20 S CB 1.964 65.168 63.200 0.006 0.000 1.056 20 S HN 0.470 nan 8.310 nan 0.000 0.481 21 S N 0.663 116.462 115.700 0.165 0.000 2.526 21 S HA 0.256 4.727 4.470 0.001 0.000 0.220 21 S C -0.915 173.721 174.600 0.059 0.000 1.159 21 S CA -0.788 57.499 58.200 0.145 0.000 1.196 21 S CB -0.114 63.147 63.200 0.102 0.000 1.225 21 S HN 0.654 nan 8.310 nan 0.000 0.432 22 D N 1.734 122.148 120.400 0.024 0.000 2.417 22 D HA 0.083 4.724 4.640 0.001 0.000 0.250 22 D C 1.155 177.424 176.300 -0.051 0.000 1.166 22 D CA 0.049 54.032 54.000 -0.027 0.000 0.881 22 D CB 0.862 41.640 40.800 -0.037 0.000 1.164 22 D HN 0.498 nan 8.370 nan 0.000 0.467 23 E N 2.852 123.008 120.200 -0.073 0.000 2.160 23 E HA -0.252 4.099 4.350 0.001 0.000 0.195 23 E C 1.012 177.504 176.600 -0.181 0.000 0.991 23 E CA 1.095 57.438 56.400 -0.095 0.000 0.810 23 E CB 0.248 29.899 29.700 -0.082 0.000 0.742 23 E HN 0.490 nan 8.360 nan 0.000 0.466 24 K N -0.831 119.393 120.400 -0.293 0.000 2.365 24 K HA -0.013 4.307 4.320 0.001 0.000 0.197 24 K C 0.179 176.226 176.600 -0.922 0.000 1.042 24 K CA 0.543 56.486 56.287 -0.575 0.000 0.987 24 K CB 0.281 32.376 32.500 -0.675 0.000 0.779 24 K HN 0.176 nan 8.250 nan 0.000 0.484 25 H N 0.287 119.223 119.070 -0.225 0.000 2.514 25 H HA 0.197 4.754 4.556 0.001 0.000 0.226 25 H C -2.675 172.605 175.328 -0.079 0.000 1.421 25 H CA -2.217 53.658 56.048 -0.289 0.000 1.394 25 H CB 0.477 29.970 29.762 -0.448 0.000 1.701 25 H HN 0.063 nan 8.280 nan 0.000 0.515 26 P HA 0.073 nan 4.420 nan 0.000 0.270 26 P C -2.105 175.295 177.300 0.168 0.000 1.223 26 P CA -1.256 61.908 63.100 0.108 0.000 0.785 26 P CB 1.513 33.219 31.700 0.011 0.000 0.923 27 P HA -0.198 nan 4.420 nan 0.000 0.216 27 P C 1.547 178.727 177.300 -0.200 0.000 1.150 27 P CA 1.741 64.712 63.100 -0.214 0.000 0.837 27 P CB -0.312 31.225 31.700 -0.272 0.000 0.786 28 E N -0.270 119.873 120.200 -0.095 0.000 2.267 28 E HA -0.237 4.114 4.350 0.001 0.000 0.197 28 E C 1.394 177.951 176.600 -0.071 0.000 0.998 28 E CA 1.186 57.539 56.400 -0.078 0.000 0.830 28 E CB -1.264 28.411 29.700 -0.041 0.000 0.751 28 E HN 0.388 nan 8.360 nan 0.000 0.491 29 N N 0.474 119.143 118.700 -0.052 0.000 2.453 29 N HA -0.051 4.690 4.740 0.001 0.000 0.183 29 N C 1.633 177.122 175.510 -0.035 0.000 1.041 29 N CA 0.649 53.681 53.050 -0.029 0.000 0.900 29 N CB -0.096 38.385 38.487 -0.011 0.000 0.961 29 N HN 0.270 nan 8.380 nan 0.000 0.443 30 I N 0.919 121.418 120.570 -0.119 0.000 2.546 30 I HA -0.120 4.051 4.170 0.001 0.000 0.255 30 I C 1.350 177.408 176.117 -0.099 0.000 1.163 30 I CA 0.931 62.131 61.300 -0.166 0.000 1.457 30 I CB 0.058 37.771 38.000 -0.478 0.000 1.092 30 I HN 0.196 nan 8.210 nan 0.000 0.434 31 I N -2.099 118.424 120.570 -0.078 0.000 3.491 31 I HA 0.248 4.419 4.170 0.001 0.000 0.332 31 I C 0.100 176.216 176.117 -0.002 0.000 1.565 31 I CA -0.312 60.971 61.300 -0.029 0.000 1.050 31 I CB -0.057 37.926 38.000 -0.029 0.000 1.348 31 I HN -0.020 nan 8.210 nan 0.000 0.506 32 D N 0.719 121.119 120.400 0.001 0.000 2.363 32 D HA 0.149 4.789 4.640 0.001 0.000 0.214 32 D C 1.498 177.812 176.300 0.023 0.000 1.093 32 D CA 0.295 54.301 54.000 0.010 0.000 0.837 32 D CB 0.261 41.062 40.800 0.002 0.000 0.948 32 D HN 0.483 nan 8.370 nan 0.000 0.507 33 G N 0.796 109.615 108.800 0.032 0.000 2.179 33 G HA2 -0.313 3.648 3.960 0.001 0.000 0.257 33 G HA3 -0.313 3.648 3.960 0.001 0.000 0.257 33 G C -0.114 174.812 174.900 0.044 0.000 1.010 33 G CA 0.158 45.282 45.100 0.040 0.000 0.736 33 G HN 0.590 nan 8.290 nan 0.000 0.513 34 N N 0.169 118.899 118.700 0.051 0.000 2.483 34 N HA 0.408 5.149 4.740 0.001 0.000 0.267 34 N C -0.732 174.835 175.510 0.096 0.000 0.998 34 N CA -1.819 51.267 53.050 0.060 0.000 0.918 34 N CB 2.143 40.659 38.487 0.047 0.000 1.215 34 N HN 0.024 nan 8.380 nan 0.000 0.500 35 P HA -0.131 nan 4.420 nan 0.000 0.222 35 P C 0.469 177.926 177.300 0.262 0.000 1.147 35 P CA 1.238 64.430 63.100 0.153 0.000 0.790 35 P CB 0.386 32.139 31.700 0.089 0.000 0.780 36 E N 0.056 120.375 120.200 0.200 0.000 2.400 36 E HA 0.018 4.369 4.350 0.001 0.000 0.195 36 E C 0.496 177.252 176.600 0.259 0.000 1.012 36 E CA 0.053 56.605 56.400 0.254 0.000 0.875 36 E CB -0.644 29.151 29.700 0.158 0.000 0.859 36 E HN 0.173 nan 8.360 nan 0.000 0.498 37 T N 0.025 114.669 114.554 0.150 0.000 2.889 37 T HA 0.487 4.838 4.350 0.001 0.000 0.291 37 T C -0.259 174.469 174.700 0.047 0.000 0.995 37 T CA -0.882 61.249 62.100 0.052 0.000 1.092 37 T CB 0.662 69.529 68.868 -0.002 0.000 0.954 37 T HN 0.260 nan 8.240 nan 0.000 0.506 38 F N -0.821 119.028 119.950 -0.169 0.000 2.686 38 F HA 0.758 5.286 4.527 0.001 0.000 0.311 38 F C -1.532 174.268 175.800 -0.000 0.000 1.128 38 F CA -2.371 55.487 58.000 -0.235 0.000 0.946 38 F CB 0.869 39.433 39.000 -0.726 0.000 1.336 38 F HN 0.810 nan 8.300 nan 0.000 0.457 39 W N 1.705 123.025 121.300 0.033 0.000 2.469 39 W HA 0.716 5.376 4.660 0.001 0.000 0.320 39 W C -1.151 175.473 176.519 0.175 0.000 1.086 39 W CA -0.525 56.819 57.345 -0.001 0.000 1.211 39 W CB 1.823 31.203 29.460 -0.134 0.000 1.298 39 W HN 0.838 nan 8.180 nan 0.000 0.525 40 T N 3.499 117.716 114.554 -0.561 0.000 2.906 40 T HA 0.468 4.819 4.350 0.001 0.000 0.295 40 T C -0.254 173.906 174.700 -0.900 0.000 1.061 40 T CA -0.454 61.354 62.100 -0.486 0.000 1.000 40 T CB 0.830 69.610 68.868 -0.147 0.000 1.103 40 T HN 0.492 nan 8.240 nan 0.000 0.486 41 T N 0.188 114.412 114.554 -0.550 0.000 2.910 41 T HA 0.434 4.785 4.350 0.001 0.000 0.293 41 T C 1.183 175.758 174.700 -0.210 0.000 1.015 41 T CA 0.095 61.929 62.100 -0.443 0.000 1.094 41 T CB 1.066 69.790 68.868 -0.241 0.000 0.968 41 T HN 0.726 nan 8.240 nan 0.000 0.521 42 T N -1.312 113.127 114.554 -0.192 0.000 2.975 42 T HA 0.471 4.822 4.350 0.001 0.000 0.261 42 T C 0.971 175.612 174.700 -0.098 0.000 0.984 42 T CA 0.116 62.149 62.100 -0.111 0.000 0.911 42 T CB 0.144 68.957 68.868 -0.091 0.000 1.127 42 T HN 0.914 nan 8.240 nan 0.000 0.514 43 G N 1.219 109.921 108.800 -0.164 0.000 3.211 43 G HA2 0.667 4.628 3.960 0.001 0.000 0.167 43 G HA3 0.667 4.628 3.960 0.001 0.000 0.167 43 G C -0.455 174.274 174.900 -0.285 0.000 1.212 43 G CA -0.866 44.136 45.100 -0.163 0.000 0.928 43 G HN 0.111 nan 8.290 nan 0.000 0.607 44 M N -0.466 118.989 119.600 -0.242 0.000 2.336 44 M HA 0.558 5.039 4.480 0.001 0.000 0.256 44 M C -0.903 175.122 176.300 -0.458 0.000 1.176 44 M CA -0.268 54.897 55.300 -0.225 0.000 0.948 44 M CB 0.639 33.221 32.600 -0.031 0.000 1.393 44 M HN 0.260 nan 8.290 nan 0.000 0.528 45 F N 0.261 120.219 119.950 0.013 0.000 2.541 45 F HA 0.578 5.106 4.527 0.002 0.000 0.331 45 F C -1.372 174.435 175.800 0.012 0.000 1.057 45 F CA -1.562 56.451 58.000 0.021 0.000 0.975 45 F CB -0.196 38.807 39.000 0.005 0.000 1.246 45 F HN 0.368 nan 8.300 nan 0.000 0.484 46 P HA 0.230 nan 4.420 nan 0.000 0.274 46 P C -1.402 175.976 177.300 0.130 0.000 1.231 46 P CA -0.429 62.814 63.100 0.238 0.000 0.790 46 P CB 1.089 32.871 31.700 0.137 0.000 0.951 47 Q N 0.716 120.637 119.800 0.201 0.000 2.351 47 Q HA 0.444 4.785 4.340 0.001 0.000 0.273 47 Q C -0.024 176.139 176.000 0.271 0.000 1.077 47 Q CA -0.466 55.450 55.803 0.188 0.000 0.843 47 Q CB 2.962 31.812 28.738 0.188 0.000 1.367 47 Q HN 0.704 nan 8.270 nan 0.000 0.449 48 E N 0.133 120.503 120.200 0.282 0.000 2.439 48 E HA 0.688 5.038 4.350 0.001 0.000 0.279 48 E C -1.327 175.319 176.600 0.077 0.000 1.077 48 E CA -0.852 55.613 56.400 0.109 0.000 0.849 48 E CB 1.353 31.024 29.700 -0.049 0.000 1.408 48 E HN 0.382 nan 8.360 nan 0.000 0.457 49 F N -1.057 118.809 119.950 -0.141 0.000 2.693 49 F HA 0.729 5.256 4.527 0.001 0.000 0.309 49 F C -1.814 173.925 175.800 -0.101 0.000 1.129 49 F CA -1.203 56.648 58.000 -0.248 0.000 0.948 49 F CB 1.162 39.802 39.000 -0.600 0.000 1.315 49 F HN 0.416 nan 8.300 nan 0.000 0.447 50 I N 2.808 123.441 120.570 0.105 0.000 2.509 50 I HA 0.472 4.643 4.170 0.001 0.000 0.293 50 I C -0.873 175.359 176.117 0.191 0.000 1.020 50 I CA -0.883 60.475 61.300 0.097 0.000 1.088 50 I CB 2.261 40.301 38.000 0.067 0.000 1.267 50 I HN 0.546 nan 8.210 nan 0.000 0.430 51 I N 5.252 125.924 120.570 0.171 0.000 2.321 51 I HA 0.242 4.413 4.170 0.001 0.000 0.291 51 I C -0.359 175.618 176.117 -0.233 0.000 0.998 51 I CA -0.417 60.864 61.300 -0.032 0.000 1.227 51 I CB 1.500 39.446 38.000 -0.091 0.000 1.368 51 I HN 0.544 nan 8.210 nan 0.000 0.466 52 C N 6.719 125.849 119.300 -0.284 0.000 2.273 52 C HA 0.391 4.852 4.460 0.001 0.000 0.328 52 C C 1.195 175.822 174.990 -0.605 0.000 1.275 52 C CA -0.447 58.248 59.018 -0.538 0.000 1.704 52 C CB -0.570 26.884 27.740 -0.478 0.000 2.326 52 C HN 0.834 nan 8.230 nan 0.000 0.517 53 F N 2.053 121.770 119.950 -0.389 0.000 2.512 53 F HA 0.111 4.639 4.527 0.001 0.000 0.296 53 F C 1.569 177.286 175.800 -0.137 0.000 1.110 53 F CA 1.032 58.913 58.000 -0.197 0.000 1.446 53 F CB -0.340 38.566 39.000 -0.156 0.000 1.092 53 F HN 0.849 nan 8.300 nan 0.000 0.554 54 H N 0.325 119.330 119.070 -0.108 0.000 2.862 54 H HA -0.217 4.340 4.556 0.001 0.000 0.290 54 H C -0.183 175.113 175.328 -0.054 0.000 1.211 54 H CA 0.814 56.806 56.048 -0.093 0.000 1.140 54 H CB -1.517 28.225 29.762 -0.034 0.000 1.341 54 H HN 0.444 nan 8.280 nan 0.000 0.392 55 K N -1.706 118.685 120.400 -0.015 0.000 2.809 55 K HA 0.342 4.662 4.320 0.001 0.000 0.293 55 K C -1.535 174.982 176.600 -0.140 0.000 1.061 55 K CA -1.144 55.133 56.287 -0.016 0.000 0.837 55 K CB 1.229 33.762 32.500 0.054 0.000 1.524 55 K HN 0.099 nan 8.250 nan 0.000 0.370 56 H N 0.432 119.476 119.070 -0.042 0.000 2.489 56 H HA 0.491 5.048 4.556 0.001 0.000 0.322 56 H C -0.343 174.897 175.328 -0.146 0.000 1.091 56 H CA -0.532 55.469 56.048 -0.079 0.000 1.291 56 H CB 1.880 31.608 29.762 -0.057 0.000 1.436 56 H HN 0.518 nan 8.280 nan 0.000 0.480 57 V N 1.326 121.146 119.914 -0.156 0.000 3.040 57 V HA 0.598 4.719 4.120 0.001 0.000 0.312 57 V C -0.280 175.679 176.094 -0.225 0.000 1.115 57 V CA -1.195 60.942 62.300 -0.272 0.000 0.998 57 V CB 2.865 34.305 31.823 -0.637 0.000 1.042 57 V HN 0.658 nan 8.190 nan 0.000 0.433 58 R N 2.351 122.737 120.500 -0.191 0.000 2.360 58 R HA 0.635 4.976 4.340 0.001 0.000 0.318 58 R C -1.186 174.992 176.300 -0.204 0.000 0.950 58 R CA -0.485 55.497 56.100 -0.197 0.000 0.837 58 R CB 1.801 32.064 30.300 -0.061 0.000 1.165 58 R HN 0.793 nan 8.270 nan 0.000 0.458 59 I N 1.628 122.043 120.570 -0.259 0.000 2.428 59 I HA 0.123 4.294 4.170 0.001 0.000 0.296 59 I C 1.382 177.476 176.117 -0.038 0.000 0.985 59 I CA 0.166 61.418 61.300 -0.080 0.000 1.260 59 I CB 1.608 39.673 38.000 0.108 0.000 1.389 59 I HN 0.657 nan 8.210 nan 0.000 0.484 60 E N 4.955 125.203 120.200 0.079 0.000 2.508 60 E HA 0.224 4.575 4.350 0.001 0.000 0.217 60 E C 0.254 176.937 176.600 0.138 0.000 0.896 60 E CA -0.136 56.350 56.400 0.143 0.000 1.118 60 E CB 1.004 30.782 29.700 0.130 0.000 1.133 60 E HN 0.585 nan 8.360 nan 0.000 0.526 61 R N 0.223 120.798 120.500 0.124 0.000 2.604 61 R HA 0.411 4.752 4.340 0.001 0.000 0.261 61 R C -2.052 174.314 176.300 0.110 0.000 1.080 61 R CA -0.520 55.640 56.100 0.099 0.000 0.917 61 R CB 1.076 31.423 30.300 0.078 0.000 1.252 61 R HN -0.010 nan 8.270 nan 0.000 0.456 62 L N 3.467 124.739 121.223 0.081 0.000 2.381 62 L HA 0.707 5.048 4.340 0.001 0.000 0.268 62 L C -0.952 175.972 176.870 0.090 0.000 0.997 62 L CA -1.219 53.688 54.840 0.111 0.000 0.818 62 L CB 2.375 44.489 42.059 0.090 0.000 1.310 62 L HN 0.310 nan 8.230 nan 0.000 0.416 63 V N 3.912 123.891 119.914 0.107 0.000 2.588 63 V HA 0.538 4.659 4.120 0.001 0.000 0.304 63 V C -0.378 175.772 176.094 0.093 0.000 1.042 63 V CA -0.348 62.002 62.300 0.084 0.000 0.877 63 V CB 2.319 34.184 31.823 0.070 0.000 0.996 63 V HN 0.505 nan 8.190 nan 0.000 0.425 64 I N 3.925 124.549 120.570 0.090 0.000 2.498 64 I HA 0.519 4.690 4.170 0.001 0.000 0.290 64 I C -0.499 175.671 176.117 0.089 0.000 1.032 64 I CA -0.474 60.885 61.300 0.098 0.000 1.073 64 I CB 2.104 40.187 38.000 0.137 0.000 1.251 64 I HN 0.575 nan 8.210 nan 0.000 0.426 65 Q N 5.116 124.973 119.800 0.096 0.000 2.333 65 Q HA 0.642 4.983 4.340 0.001 0.000 0.268 65 Q C -0.968 175.108 176.000 0.127 0.000 1.007 65 Q CA -0.350 55.498 55.803 0.075 0.000 0.810 65 Q CB 1.818 30.597 28.738 0.067 0.000 1.264 65 Q HN 0.898 nan 8.270 nan 0.000 0.452 66 S N 2.695 118.450 115.700 0.093 0.000 2.790 66 S HA 0.620 5.091 4.470 0.001 0.000 0.292 66 S C -1.760 172.928 174.600 0.147 0.000 1.197 66 S CA -0.676 57.637 58.200 0.188 0.000 0.851 66 S CB 1.392 64.735 63.200 0.238 0.000 1.217 66 S HN 0.567 nan 8.310 nan 0.000 0.526 67 Y N 0.021 120.336 120.300 0.025 0.000 2.442 67 Y HA 0.548 5.098 4.550 0.001 0.000 0.330 67 Y C -0.653 175.284 175.900 0.062 0.000 1.100 67 Y CA -1.657 56.382 58.100 -0.103 0.000 1.034 67 Y CB 0.848 39.127 38.460 -0.303 0.000 1.285 67 Y HN 0.773 nan 8.280 nan 0.000 0.440 68 F N 1.657 121.363 119.950 -0.406 0.000 2.871 68 F HA -0.235 4.292 4.527 0.001 0.000 0.326 68 F C -0.015 175.761 175.800 -0.040 0.000 0.675 68 F CA 0.513 58.324 58.000 -0.315 0.000 1.188 68 F CB -1.987 36.624 39.000 -0.647 0.000 1.567 68 F HN 0.206 nan 8.300 nan 0.000 0.325 69 V N 1.493 121.546 119.914 0.232 0.000 2.470 69 V HA 0.048 4.169 4.120 0.001 0.000 0.276 69 V C 1.176 177.268 176.094 -0.003 0.000 1.040 69 V CA 0.835 63.204 62.300 0.116 0.000 1.008 69 V CB 1.539 33.470 31.823 0.181 0.000 0.990 69 V HN 0.426 nan 8.190 nan 0.000 0.477 70 Q N 3.321 122.887 119.800 -0.388 0.000 2.159 70 Q HA 0.069 4.410 4.340 0.001 0.000 0.194 70 Q C 0.297 176.121 176.000 -0.294 0.000 0.968 70 Q CA 0.838 56.188 55.803 -0.756 0.000 0.837 70 Q CB 0.567 28.607 28.738 -1.164 0.000 0.920 70 Q HN 0.756 nan 8.270 nan 0.000 0.485 71 T N 1.792 116.212 114.554 -0.223 0.000 2.812 71 T HA 0.444 4.795 4.350 0.001 0.000 0.282 71 T C -1.364 173.315 174.700 -0.036 0.000 0.990 71 T CA -0.522 61.514 62.100 -0.107 0.000 0.960 71 T CB 1.529 70.326 68.868 -0.118 0.000 0.948 71 T HN 0.153 nan 8.240 nan 0.000 0.438 72 L N 3.716 124.942 121.223 0.005 0.000 2.356 72 L HA 0.650 4.991 4.340 0.001 0.000 0.277 72 L C -0.683 176.189 176.870 0.003 0.000 0.996 72 L CA -0.679 54.190 54.840 0.047 0.000 0.822 72 L CB 1.564 43.686 42.059 0.105 0.000 1.256 72 L HN 0.623 nan 8.230 nan 0.000 0.413 73 K N 5.767 126.157 120.400 -0.017 0.000 2.244 73 K HA 0.632 4.953 4.320 0.001 0.000 0.260 73 K C -1.317 175.194 176.600 -0.149 0.000 0.951 73 K CA -0.604 55.644 56.287 -0.066 0.000 0.826 73 K CB 1.655 34.124 32.500 -0.053 0.000 1.108 73 K HN 0.641 nan 8.250 nan 0.000 0.433 74 I N 3.613 124.068 120.570 -0.192 0.000 2.406 74 I HA 0.293 4.464 4.170 0.001 0.000 0.290 74 I C -0.327 175.732 176.117 -0.097 0.000 0.999 74 I CA -0.669 60.420 61.300 -0.351 0.000 1.124 74 I CB 1.900 39.623 38.000 -0.463 0.000 1.289 74 I HN 0.585 nan 8.210 nan 0.000 0.441 75 E N 6.028 126.168 120.200 -0.100 0.000 2.299 75 E HA 0.591 4.942 4.350 0.001 0.000 0.265 75 E C -1.173 175.589 176.600 0.271 0.000 0.911 75 E CA -1.126 55.345 56.400 0.119 0.000 0.789 75 E CB 3.037 32.763 29.700 0.044 0.000 1.246 75 E HN 0.511 nan 8.360 nan 0.000 0.427 76 K N -0.586 120.000 120.400 0.311 0.000 2.477 76 K HA 0.679 5.000 4.320 0.001 0.000 0.255 76 K C -1.101 175.513 176.600 0.023 0.000 0.952 76 K CA -0.807 55.608 56.287 0.213 0.000 0.826 76 K CB 2.275 34.725 32.500 -0.083 0.000 1.331 76 K HN 0.359 nan 8.250 nan 0.000 0.437 77 S N -0.136 115.463 115.700 -0.167 0.000 2.569 77 S HA 0.420 4.891 4.470 0.001 0.000 0.280 77 S C -0.218 174.294 174.600 -0.148 0.000 1.111 77 S CA -0.330 57.635 58.200 -0.392 0.000 0.887 77 S CB 1.633 64.204 63.200 -1.047 0.000 1.095 77 S HN 0.777 nan 8.310 nan 0.000 0.476 78 T N -0.196 114.287 114.554 -0.118 0.000 3.145 78 T HA 0.368 4.719 4.350 0.001 0.000 0.281 78 T C 0.328 175.035 174.700 0.012 0.000 1.003 78 T CA -0.310 61.776 62.100 -0.025 0.000 0.901 78 T CB -0.014 68.852 68.868 -0.003 0.000 1.112 78 T HN 0.342 nan 8.240 nan 0.000 0.535 79 S N 1.746 117.425 115.700 -0.035 0.000 2.645 79 S HA 0.392 4.863 4.470 0.001 0.000 0.266 79 S C 1.274 175.923 174.600 0.083 0.000 1.258 79 S CA -0.792 57.404 58.200 -0.006 0.000 0.990 79 S CB 1.546 64.688 63.200 -0.097 0.000 0.967 79 S HN 0.292 nan 8.310 nan 0.000 0.556 80 K N 0.735 121.182 120.400 0.078 0.000 2.097 80 K HA 0.018 4.339 4.320 0.001 0.000 0.205 80 K C 0.236 176.956 176.600 0.200 0.000 1.050 80 K CA 1.498 57.854 56.287 0.115 0.000 0.938 80 K CB 0.100 32.649 32.500 0.082 0.000 0.718 80 K HN 0.441 nan 8.250 nan 0.000 0.442 81 E N 0.046 120.290 120.200 0.074 0.000 2.249 81 E HA 0.246 4.597 4.350 0.001 0.000 0.263 81 E C -2.481 173.837 176.600 -0.470 0.000 0.950 81 E CA -2.578 53.785 56.400 -0.061 0.000 0.827 81 E CB 1.026 30.690 29.700 -0.059 0.000 1.220 81 E HN -0.031 nan 8.360 nan 0.000 0.411 82 P HA 0.031 nan 4.420 nan 0.000 0.241 82 P C -0.217 176.914 177.300 -0.281 0.000 1.760 82 P CA 0.173 62.734 63.100 -0.898 0.000 1.081 82 P CB -0.270 31.065 31.700 -0.609 0.000 1.975 83 V N -2.588 117.081 119.914 -0.409 0.000 3.167 83 V HA 0.535 4.656 4.120 0.001 0.000 0.310 83 V C -0.343 175.572 176.094 -0.298 0.000 1.207 83 V CA -1.049 61.139 62.300 -0.188 0.000 1.059 83 V CB 1.565 33.319 31.823 -0.115 0.000 1.079 83 V HN 0.157 nan 8.190 nan 0.000 0.446 84 D N 0.285 120.624 120.400 -0.102 0.000 2.735 84 D HA -0.190 4.451 4.640 0.001 0.000 0.235 84 D C -0.525 175.689 176.300 -0.143 0.000 1.175 84 D CA 1.141 55.087 54.000 -0.089 0.000 0.683 84 D CB -0.920 39.818 40.800 -0.104 0.000 1.008 84 D HN 0.539 nan 8.370 nan 0.000 0.416 85 F N 0.864 120.783 119.950 -0.052 0.000 2.382 85 F HA 0.219 4.747 4.527 0.001 0.000 0.331 85 F C 1.485 177.266 175.800 -0.032 0.000 1.121 85 F CA -0.143 57.830 58.000 -0.046 0.000 1.183 85 F CB 0.806 39.773 39.000 -0.056 0.000 1.207 85 F HN -0.025 nan 8.300 nan 0.000 0.555 86 E N 1.707 122.005 120.200 0.164 0.000 2.266 86 E HA 0.287 4.638 4.350 0.001 0.000 0.268 86 E C -1.266 175.408 176.600 0.123 0.000 0.879 86 E CA -1.139 55.319 56.400 0.095 0.000 0.762 86 E CB 1.673 31.390 29.700 0.028 0.000 1.199 86 E HN 0.638 nan 8.360 nan 0.000 0.422 87 Q N 2.151 122.013 119.800 0.104 0.000 2.361 87 Q HA -0.028 4.313 4.340 0.001 0.000 0.276 87 Q C -0.902 175.223 176.000 0.208 0.000 1.022 87 Q CA 0.144 56.019 55.803 0.120 0.000 0.898 87 Q CB 0.489 29.273 28.738 0.077 0.000 1.246 87 Q HN 0.832 nan 8.270 nan 0.000 0.410 88 W N 4.871 126.160 121.300 -0.019 0.000 4.332 88 W HA 0.316 4.977 4.660 0.002 0.000 0.205 88 W C -0.797 175.712 176.519 -0.016 0.000 0.907 88 W CA 0.224 57.562 57.345 -0.013 0.000 2.184 88 W CB 0.703 30.149 29.460 -0.023 0.000 0.933 88 W HN 0.497 nan 8.180 nan 0.000 0.867 89 I N 2.147 122.699 120.570 -0.030 0.000 2.608 89 I HA 0.302 4.473 4.170 0.001 0.000 0.295 89 I C -0.898 175.159 176.117 -0.101 0.000 1.049 89 I CA -0.861 60.326 61.300 -0.188 0.000 1.063 89 I CB 1.478 39.218 38.000 -0.434 0.000 1.248 89 I HN 0.036 nan 8.210 nan 0.000 0.424 90 E N 4.999 125.157 120.200 -0.070 0.000 2.325 90 E HA 0.310 4.661 4.350 0.001 0.000 0.248 90 E C -1.193 175.383 176.600 -0.041 0.000 0.912 90 E CA -0.577 55.796 56.400 -0.045 0.000 0.782 90 E CB 1.313 30.999 29.700 -0.024 0.000 1.264 90 E HN 0.318 nan 8.360 nan 0.000 0.417 91 K N 2.737 123.115 120.400 -0.035 0.000 2.207 91 K HA 0.344 4.665 4.320 0.001 0.000 0.255 91 K C -1.222 175.376 176.600 -0.003 0.000 0.941 91 K CA -0.698 55.578 56.287 -0.018 0.000 0.825 91 K CB 1.699 34.190 32.500 -0.015 0.000 1.119 91 K HN 0.565 nan 8.250 nan 0.000 0.430 92 D N 3.439 123.843 120.400 0.006 0.000 2.392 92 D HA 0.234 4.875 4.640 0.001 0.000 0.228 92 D C -0.285 176.054 176.300 0.065 0.000 1.074 92 D CA -0.533 53.476 54.000 0.015 0.000 0.838 92 D CB 1.081 41.887 40.800 0.010 0.000 1.067 92 D HN 0.139 nan 8.370 nan 0.000 0.511 93 L N 1.833 123.119 121.223 0.105 0.000 2.439 93 L HA 0.372 4.713 4.340 0.001 0.000 0.259 93 L C 0.437 177.486 176.870 0.298 0.000 1.129 93 L CA -0.609 54.333 54.840 0.170 0.000 0.803 93 L CB 1.058 43.228 42.059 0.186 0.000 1.161 93 L HN 0.053 nan 8.230 nan 0.000 0.462 94 V N 0.036 120.065 119.914 0.191 0.000 2.732 94 V HA 0.412 4.532 4.120 0.001 0.000 0.310 94 V C -0.968 175.087 176.094 -0.065 0.000 1.053 94 V CA -0.549 61.808 62.300 0.095 0.000 0.957 94 V CB 1.612 33.441 31.823 0.009 0.000 1.018 94 V HN 0.866 nan 8.190 nan 0.000 0.452 95 H N 2.677 121.419 119.070 -0.547 0.000 2.467 95 H HA 0.646 5.203 4.556 0.001 0.000 0.326 95 H C -0.571 174.568 175.328 -0.314 0.000 1.094 95 H CA -0.034 55.646 56.048 -0.613 0.000 1.253 95 H CB 1.419 30.471 29.762 -1.183 0.000 1.439 95 H HN 0.691 nan 8.280 nan 0.000 0.479 96 T N 6.087 120.185 114.554 -0.760 0.000 2.815 96 T HA 0.128 4.479 4.350 0.001 0.000 0.289 96 T C -0.582 173.741 174.700 -0.630 0.000 1.000 96 T CA -0.985 60.791 62.100 -0.542 0.000 0.958 96 T CB 0.853 69.564 68.868 -0.261 0.000 0.944 96 T HN 0.585 nan 8.240 nan 0.000 0.442 97 E N 1.813 121.719 120.200 -0.491 0.000 2.558 97 E HA 0.156 4.507 4.350 0.001 0.000 0.255 97 E C 1.395 177.919 176.600 -0.126 0.000 0.968 97 E CA 1.003 57.265 56.400 -0.230 0.000 0.939 97 E CB 0.413 30.058 29.700 -0.091 0.000 0.921 97 E HN 1.103 nan 8.360 nan 0.000 0.477 98 G N 3.297 112.068 108.800 -0.048 0.000 2.155 98 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 98 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 98 G C 0.119 174.947 174.900 -0.120 0.000 0.983 98 G CA 0.283 45.341 45.100 -0.070 0.000 0.676 98 G HN 0.425 nan 8.290 nan 0.000 0.528 99 Q N -0.774 118.954 119.800 -0.121 0.000 2.397 99 Q HA 0.655 4.996 4.340 0.001 0.000 0.275 99 Q C 0.432 176.364 176.000 -0.114 0.000 1.090 99 Q CA -0.762 54.959 55.803 -0.137 0.000 0.809 99 Q CB 2.021 30.686 28.738 -0.122 0.000 1.362 99 Q HN 0.306 nan 8.270 nan 0.000 0.431 100 L N 0.946 122.064 121.223 -0.175 0.000 2.456 100 L HA 0.265 4.606 4.340 0.001 0.000 0.257 100 L C 0.488 177.322 176.870 -0.060 0.000 1.162 100 L CA -0.434 54.307 54.840 -0.167 0.000 0.808 100 L CB 0.392 42.255 42.059 -0.327 0.000 1.136 100 L HN 0.376 nan 8.230 nan 0.000 0.466 101 Q N 1.224 121.021 119.800 -0.005 0.000 2.243 101 Q HA 0.310 4.651 4.340 0.001 0.000 0.252 101 Q C -1.196 174.808 176.000 0.006 0.000 0.909 101 Q CA -0.376 55.439 55.803 0.021 0.000 0.922 101 Q CB 1.159 29.947 28.738 0.083 0.000 1.215 101 Q HN 0.417 nan 8.270 nan 0.000 0.427 102 N N 1.970 120.674 118.700 0.007 0.000 2.540 102 N HA 0.242 4.983 4.740 0.001 0.000 0.275 102 N C -1.655 173.870 175.510 0.025 0.000 1.053 102 N CA -0.493 52.565 53.050 0.013 0.000 0.876 102 N CB 1.531 40.015 38.487 -0.005 0.000 1.284 102 N HN 0.379 nan 8.380 nan 0.000 0.518 103 E N 0.798 121.023 120.200 0.042 0.000 2.187 103 E HA 0.266 4.617 4.350 0.001 0.000 0.268 103 E C -1.340 175.284 176.600 0.040 0.000 0.896 103 E CA -0.618 55.807 56.400 0.041 0.000 0.766 103 E CB 1.150 30.883 29.700 0.054 0.000 1.142 103 E HN 0.429 nan 8.360 nan 0.000 0.408 104 E N 4.345 124.562 120.200 0.028 0.000 2.166 104 E HA 0.441 4.792 4.350 0.001 0.000 0.275 104 E C -0.901 175.705 176.600 0.010 0.000 0.941 104 E CA -0.561 55.855 56.400 0.026 0.000 0.784 104 E CB 0.839 30.554 29.700 0.024 0.000 1.115 104 E HN 0.507 nan 8.360 nan 0.000 0.399 105 I N 4.696 125.266 120.570 0.000 0.000 2.439 105 I HA 0.209 4.380 4.170 0.001 0.000 0.283 105 I C -0.793 175.306 176.117 -0.030 0.000 1.023 105 I CA -1.019 60.256 61.300 -0.042 0.000 1.100 105 I CB 1.923 39.858 38.000 -0.108 0.000 1.238 105 I HN 0.310 nan 8.210 nan 0.000 0.445 106 V N 6.109 126.018 119.914 -0.008 0.000 2.304 106 V HA 0.694 4.815 4.120 0.001 0.000 0.262 106 V C 0.366 176.490 176.094 0.050 0.000 1.061 106 V CA -0.115 62.204 62.300 0.032 0.000 0.872 106 V CB 0.481 32.329 31.823 0.041 0.000 1.077 106 V HN 0.820 nan 8.190 nan 0.000 0.480 107 A N 3.698 126.573 122.820 0.092 0.000 2.549 107 A HA 0.725 5.046 4.320 0.001 0.000 0.297 107 A C -0.969 176.865 177.584 0.418 0.000 1.061 107 A CA -0.585 51.581 52.037 0.215 0.000 0.690 107 A CB 1.766 20.812 19.000 0.076 0.000 1.287 107 A HN 0.739 nan 8.150 nan 0.000 0.402 111 S N -0.605 114.874 115.700 -0.368 0.000 2.586 111 S HA 0.911 5.382 4.470 0.001 0.000 0.274 111 S C 0.363 174.843 174.600 -0.201 0.000 1.281 111 S CA 0.355 58.421 58.200 -0.224 0.000 1.035 111 S CB 1.522 64.666 63.200 -0.092 0.000 0.962 111 S HN 1.873 nan 8.310 nan 0.000 0.512 112 A N 1.006 123.756 122.820 -0.118 0.000 2.597 112 A HA 0.639 4.959 4.320 0.001 0.000 0.292 112 A C 0.362 177.962 177.584 0.026 0.000 1.057 112 A CA -0.390 51.632 52.037 -0.025 0.000 0.674 112 A CB 0.506 19.544 19.000 0.063 0.000 1.278 112 A HN 0.739 nan 8.150 nan 0.000 0.416 113 T N -2.251 112.321 114.554 0.031 0.000 2.969 113 T HA 0.474 4.825 4.350 0.001 0.000 0.250 113 T C -0.008 174.568 174.700 -0.208 0.000 1.021 113 T CA 0.688 62.703 62.100 -0.142 0.000 1.003 113 T CB -0.127 68.559 68.868 -0.303 0.000 1.040 113 T HN 0.646 nan 8.240 nan 0.000 0.492 114 Y N -0.051 120.293 120.300 0.073 0.000 2.571 114 Y HA 0.703 5.254 4.550 0.002 0.000 0.341 114 Y C -1.021 174.999 175.900 0.200 0.000 1.076 114 Y CA -1.596 56.533 58.100 0.048 0.000 1.029 114 Y CB 1.840 40.338 38.460 0.063 0.000 1.308 114 Y HN -0.018 nan 8.280 nan 0.000 0.461 115 L N 2.588 124.023 121.223 0.353 0.000 2.386 115 L HA 0.630 4.971 4.340 0.001 0.000 0.271 115 L C -0.649 176.309 176.870 0.146 0.000 0.993 115 L CA -0.880 54.129 54.840 0.282 0.000 0.819 115 L CB 2.453 44.683 42.059 0.285 0.000 1.294 115 L HN 0.578 nan 8.230 nan 0.000 0.414 116 R N 2.591 123.007 120.500 -0.140 0.000 2.343 116 R HA 0.522 4.863 4.340 0.001 0.000 0.320 116 R C -1.762 174.204 176.300 -0.556 0.000 0.956 116 R CA -0.461 55.375 56.100 -0.440 0.000 0.836 116 R CB 0.948 30.679 30.300 -0.949 0.000 1.151 116 R HN 0.338 nan 8.270 nan 0.000 0.450 117 F N 5.735 125.318 119.950 -0.612 0.000 2.388 117 F HA 0.450 4.977 4.527 0.001 0.000 0.358 117 F C 0.099 175.592 175.800 -0.512 0.000 1.122 117 F CA -0.619 57.004 58.000 -0.627 0.000 1.056 117 F CB 1.419 39.783 39.000 -1.060 0.000 1.155 117 F HN 0.292 nan 8.300 nan 0.000 0.461 118 I N 5.174 125.668 120.570 -0.127 0.000 2.355 118 I HA 0.332 4.503 4.170 0.001 0.000 0.288 118 I C -0.382 175.791 176.117 0.094 0.000 0.999 118 I CA -0.480 60.805 61.300 -0.025 0.000 1.163 118 I CB 1.453 39.421 38.000 -0.054 0.000 1.316 118 I HN 0.434 nan 8.210 nan 0.000 0.454 119 I N 7.086 127.786 120.570 0.217 0.000 2.278 119 I HA 0.068 4.239 4.170 0.001 0.000 0.296 119 I C 1.209 177.479 176.117 0.255 0.000 1.121 119 I CA -0.131 61.334 61.300 0.276 0.000 1.267 119 I CB 1.026 39.302 38.000 0.461 0.000 1.447 119 I HN 0.497 nan 8.210 nan 0.000 0.509 120 V N 4.130 124.104 119.914 0.099 0.000 2.427 120 V HA -0.123 3.998 4.120 0.001 0.000 0.248 120 V C 1.016 177.070 176.094 -0.065 0.000 1.051 120 V CA 1.425 63.752 62.300 0.046 0.000 1.048 120 V CB -0.549 31.264 31.823 -0.018 0.000 0.666 120 V HN 0.889 nan 8.190 nan 0.000 0.456 121 S N -1.771 113.778 115.700 -0.252 0.000 2.588 121 S HA 0.845 5.316 4.470 0.001 0.000 0.269 121 S C -0.850 173.338 174.600 -0.687 0.000 1.157 121 S CA -0.167 57.675 58.200 -0.597 0.000 0.824 121 S CB 2.277 65.216 63.200 -0.435 0.000 1.126 121 S HN 0.675 nan 8.310 nan 0.000 0.464 122 A N 0.129 122.419 122.820 -0.883 0.000 2.479 122 A HA 0.840 5.161 4.320 0.001 0.000 0.296 122 A C -0.553 176.628 177.584 -0.672 0.000 1.121 122 A CA -0.812 50.825 52.037 -0.666 0.000 0.743 122 A CB 0.483 19.161 19.000 -0.536 0.000 1.323 122 A HN 0.766 nan 8.150 nan 0.000 0.415 123 F N 0.225 119.901 119.950 -0.457 0.000 2.811 123 F HA 0.141 4.669 4.527 0.002 0.000 0.301 123 F C 1.000 176.308 175.800 -0.820 0.000 1.151 123 F CA 0.987 58.658 58.000 -0.549 0.000 1.412 123 F CB 0.319 39.010 39.000 -0.515 0.000 1.113 123 F HN 0.624 nan 8.300 nan 0.000 0.579 124 D N -2.524 117.405 120.400 -0.785 0.000 3.009 124 D HA 0.107 4.748 4.640 0.001 0.000 0.318 124 D C 0.525 176.611 176.300 -0.357 0.000 1.273 124 D CA -0.411 53.090 54.000 -0.831 0.000 1.001 124 D CB 0.459 40.298 40.800 -1.601 0.000 1.411 124 D HN 0.039 nan 8.370 nan 0.000 0.577 125 H N -1.051 117.885 119.070 -0.223 0.000 2.546 125 H HA 0.120 4.677 4.556 0.002 0.000 0.277 125 H C 0.076 175.583 175.328 0.298 0.000 1.004 125 H CA 0.501 56.594 56.048 0.075 0.000 1.231 125 H CB 0.170 30.020 29.762 0.147 0.000 1.382 125 H HN 0.132 nan 8.280 nan 0.000 0.580 126 F N -0.935 119.149 119.950 0.223 0.000 2.685 126 F HA 0.779 5.307 4.527 0.001 0.000 0.315 126 F C -1.579 174.401 175.800 0.299 0.000 1.126 126 F CA -1.450 56.725 58.000 0.291 0.000 0.950 126 F CB 1.275 40.387 39.000 0.187 0.000 1.360 126 F HN -0.203 nan 8.300 nan 0.000 0.469 127 A N 0.851 123.941 122.820 0.450 0.000 2.556 127 A HA 0.868 5.189 4.320 0.001 0.000 0.294 127 A C -1.472 176.361 177.584 0.414 0.000 1.091 127 A CA -0.713 51.525 52.037 0.335 0.000 0.704 127 A CB 1.576 20.760 19.000 0.306 0.000 1.300 127 A HN 0.922 nan 8.150 nan 0.000 0.406 128 S N -0.673 115.254 115.700 0.379 0.000 2.548 128 S HA 0.685 5.156 4.470 0.001 0.000 0.286 128 S C -1.197 173.649 174.600 0.410 0.000 1.098 128 S CA -0.497 57.911 58.200 0.347 0.000 0.930 128 S CB 1.882 65.194 63.200 0.188 0.000 1.070 128 S HN 0.856 nan 8.310 nan 0.000 0.480 129 V N 2.916 123.112 119.914 0.470 0.000 2.376 129 V HA 0.294 4.415 4.120 0.001 0.000 0.287 129 V C -0.190 176.112 176.094 0.346 0.000 1.015 129 V CA -0.448 62.108 62.300 0.427 0.000 0.834 129 V CB 1.164 33.238 31.823 0.418 0.000 1.001 129 V HN 0.936 nan 8.190 nan 0.000 0.428 130 H N 1.594 120.770 119.070 0.176 0.000 2.415 130 H HA 0.282 4.839 4.556 0.001 0.000 0.297 130 H C 1.091 176.480 175.328 0.101 0.000 1.048 130 H CA 1.361 57.509 56.048 0.167 0.000 1.365 130 H CB 0.571 30.388 29.762 0.090 0.000 1.421 130 H HN 0.598 nan 8.280 nan 0.000 0.533 131 S N -0.584 115.229 115.700 0.188 0.000 2.543 131 S HA 0.533 5.004 4.470 0.001 0.000 0.274 131 S C -1.938 172.689 174.600 0.044 0.000 1.149 131 S CA -0.780 57.472 58.200 0.087 0.000 0.866 131 S CB 1.041 64.299 63.200 0.097 0.000 1.111 131 S HN -0.093 nan 8.310 nan 0.000 0.457 132 V N 3.217 123.126 119.914 -0.009 0.000 2.525 132 V HA 0.681 4.802 4.120 0.001 0.000 0.299 132 V C -0.516 175.600 176.094 0.038 0.000 1.034 132 V CA -0.455 61.820 62.300 -0.041 0.000 0.863 132 V CB 1.820 33.489 31.823 -0.257 0.000 0.999 132 V HN 0.880 nan 8.190 nan 0.000 0.423 133 S N 2.927 118.682 115.700 0.091 0.000 2.536 133 S HA 0.927 5.398 4.470 0.001 0.000 0.298 133 S C -0.367 174.339 174.600 0.177 0.000 1.083 133 S CA -0.516 57.759 58.200 0.125 0.000 0.995 133 S CB 2.038 65.295 63.200 0.096 0.000 1.058 133 S HN 1.112 nan 8.310 nan 0.000 0.488 134 A N 1.771 124.710 122.820 0.198 0.000 2.381 134 A HA 0.678 4.998 4.320 0.001 0.000 0.299 134 A C -0.812 176.850 177.584 0.130 0.000 1.049 134 A CA -0.632 51.531 52.037 0.209 0.000 0.715 134 A CB 1.085 20.280 19.000 0.326 0.000 1.222 134 A HN 0.767 nan 8.150 nan 0.000 0.428 135 E N 1.810 122.071 120.200 0.102 0.000 2.191 135 E HA 0.656 5.007 4.350 0.001 0.000 0.278 135 E C 0.377 177.002 176.600 0.043 0.000 0.972 135 E CA 0.214 56.654 56.400 0.067 0.000 0.804 135 E CB 1.398 31.138 29.700 0.067 0.000 1.110 135 E HN 1.214 nan 8.360 nan 0.000 0.394 136 G N 1.989 110.798 108.800 0.015 0.000 2.360 136 G HA2 0.194 4.155 3.960 0.001 0.000 0.276 136 G HA3 0.194 4.155 3.960 0.001 0.000 0.276 136 G C -1.152 173.733 174.900 -0.025 0.000 1.256 136 G CA -0.486 44.608 45.100 -0.010 0.000 0.890 136 G HN 0.503 nan 8.290 nan 0.000 0.486 137 T N -0.335 114.191 114.554 -0.046 0.000 2.906 137 T HA 0.625 4.976 4.350 0.001 0.000 0.295 137 T C -0.439 174.219 174.700 -0.070 0.000 1.061 137 T CA -0.443 61.633 62.100 -0.039 0.000 1.000 137 T CB 2.085 70.946 68.868 -0.011 0.000 1.103 137 T HN 0.668 nan 8.240 nan 0.000 0.486 138 V N 2.434 122.316 119.914 -0.052 0.000 2.546 138 V HA 0.399 4.520 4.120 0.001 0.000 0.284 138 V C -0.046 176.034 176.094 -0.023 0.000 1.050 138 V CA -0.473 61.797 62.300 -0.050 0.000 0.981 138 V CB 1.384 33.192 31.823 -0.026 0.000 0.990 138 V HN 0.690 nan 8.190 nan 0.000 0.474 139 V N 4.179 124.088 119.914 -0.009 0.000 2.459 139 V HA 0.450 4.571 4.120 0.001 0.000 0.295 139 V C 0.306 176.401 176.094 0.002 0.000 1.029 139 V CA -0.240 62.056 62.300 -0.006 0.000 0.874 139 V CB 1.797 33.612 31.823 -0.014 0.000 0.985 139 V HN 0.944 nan 8.190 nan 0.000 0.438 140 S N 0.000 115.690 115.700 -0.017 0.000 2.498 140 S HA 0.000 4.471 4.470 0.001 0.000 0.327 140 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 140 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517