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 3kop_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXARYINITL EKRGVTCKAL LLDDVAPRTS KAVWDALPQS SQVFHGKYAR DATA SEQUENCE NEIYNLVPAF APKEPGAENT TVTPIPGDVC YFTFTSNDLK TPSHGYEXXX DATA SEQUENCE XXXXXQTIVD LAVFYGRNNL LLNGDTGWVP GNVFATIVEG LDEXAAACQD DATA SEQUENCE IWXGGARDET LTFSRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.856 174.900 -0.073 0.000 0.946 0 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 3 R N 0.667 120.909 120.500 -0.430 0.000 2.664 3 R HA 0.707 5.047 4.340 -0.001 0.000 0.286 3 R C -1.616 174.408 176.300 -0.460 0.000 0.967 3 R CA -0.486 55.378 56.100 -0.393 0.000 0.933 3 R CB 1.610 31.498 30.300 -0.688 0.000 1.146 3 R HN 0.665 nan 8.270 nan 0.000 0.468 4 Y N 1.799 122.172 120.300 0.121 0.000 2.499 4 Y HA 0.495 5.045 4.550 -0.001 0.000 0.347 4 Y C 0.364 176.465 175.900 0.335 0.000 0.987 4 Y CA -1.158 57.053 58.100 0.185 0.000 1.044 4 Y CB 1.878 40.411 38.460 0.122 0.000 1.245 4 Y HN 0.472 nan 8.280 nan 0.000 0.461 5 I N -0.255 120.565 120.570 0.417 0.000 2.603 5 I HA 0.649 4.818 4.170 -0.001 0.000 0.300 5 I C -1.039 175.214 176.117 0.226 0.000 1.017 5 I CA -1.009 60.496 61.300 0.341 0.000 1.098 5 I CB 1.951 40.179 38.000 0.380 0.000 1.279 5 I HN 0.441 nan 8.210 nan 0.000 0.437 6 N N 5.487 124.274 118.700 0.145 0.000 2.473 6 N HA 0.603 5.342 4.740 -0.001 0.000 0.291 6 N C -0.953 174.550 175.510 -0.012 0.000 1.083 6 N CA -0.265 52.821 53.050 0.060 0.000 0.951 6 N CB 2.286 40.789 38.487 0.027 0.000 1.164 6 N HN 0.583 nan 8.380 nan 0.000 0.480 7 I N 1.076 121.592 120.570 -0.090 0.000 2.418 7 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 7 I C -0.356 175.626 176.117 -0.226 0.000 1.008 7 I CA -0.400 60.726 61.300 -0.290 0.000 1.104 7 I CB 1.906 39.723 38.000 -0.305 0.000 1.264 7 I HN 0.167 nan 8.210 nan 0.000 0.438 8 T N 6.695 121.095 114.554 -0.257 0.000 2.886 8 T HA 0.526 4.875 4.350 -0.001 0.000 0.292 8 T C -0.398 174.206 174.700 -0.159 0.000 1.012 8 T CA -0.539 61.466 62.100 -0.159 0.000 0.982 8 T CB 1.729 70.531 68.868 -0.110 0.000 1.018 8 T HN 0.277 nan 8.240 nan 0.000 0.451 9 L N 3.508 124.658 121.223 -0.120 0.000 2.261 9 L HA 0.350 4.689 4.340 -0.001 0.000 0.289 9 L C 1.488 178.310 176.870 -0.079 0.000 1.059 9 L CA -0.613 54.166 54.840 -0.102 0.000 0.816 9 L CB 0.890 42.893 42.059 -0.093 0.000 1.191 9 L HN 0.676 nan 8.230 nan 0.000 0.431 10 E N 2.468 122.623 120.200 -0.074 0.000 2.107 10 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 10 E C 1.633 178.202 176.600 -0.051 0.000 0.982 10 E CA 0.970 57.334 56.400 -0.059 0.000 0.809 10 E CB 0.255 29.923 29.700 -0.053 0.000 0.756 10 E HN 0.536 nan 8.360 nan 0.000 0.459 11 K N 1.147 121.514 120.400 -0.055 0.000 2.007 11 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 11 K C 2.197 178.771 176.600 -0.044 0.000 1.047 11 K CA 0.834 57.093 56.287 -0.047 0.000 0.937 11 K CB 0.089 32.558 32.500 -0.050 0.000 0.718 11 K HN -0.109 nan 8.250 nan 0.000 0.438 12 R N -0.658 119.813 120.500 -0.049 0.000 2.189 12 R HA -0.007 4.333 4.340 -0.001 0.000 0.223 12 R C 0.787 177.062 176.300 -0.041 0.000 1.092 12 R CA 0.772 56.845 56.100 -0.044 0.000 0.989 12 R CB -0.039 30.232 30.300 -0.049 0.000 0.876 12 R HN 0.533 nan 8.270 nan 0.000 0.457 13 G N 0.677 109.450 108.800 -0.045 0.000 2.256 13 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.272 13 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.272 13 G C -0.321 174.555 174.900 -0.041 0.000 1.076 13 G CA 0.015 45.090 45.100 -0.041 0.000 0.882 13 G HN 0.148 nan 8.290 nan 0.000 0.497 14 V N 0.366 120.250 119.914 -0.050 0.000 2.448 14 V HA 0.771 4.891 4.120 -0.001 0.000 0.295 14 V C 0.333 176.391 176.094 -0.058 0.000 1.025 14 V CA -0.217 62.053 62.300 -0.049 0.000 0.859 14 V CB 2.024 33.816 31.823 -0.052 0.000 0.988 14 V HN 0.373 nan 8.190 nan 0.000 0.431 15 T N 3.953 118.478 114.554 -0.048 0.000 2.876 15 T HA 0.611 4.961 4.350 -0.001 0.000 0.289 15 T C -0.358 174.321 174.700 -0.035 0.000 1.014 15 T CA -0.434 61.636 62.100 -0.051 0.000 0.986 15 T CB 1.440 70.283 68.868 -0.041 0.000 1.021 15 T HN 0.992 nan 8.240 nan 0.000 0.458 16 C N 1.562 120.842 119.300 -0.034 0.000 2.913 16 C HA 0.915 5.375 4.460 -0.001 0.000 0.322 16 C C -0.764 174.233 174.990 0.011 0.000 1.292 16 C CA -1.165 57.848 59.018 -0.008 0.000 1.649 16 C CB 1.156 28.896 27.740 0.002 0.000 2.139 16 C HN 0.980 nan 8.230 nan 0.000 0.475 17 K N 0.900 121.322 120.400 0.038 0.000 2.324 17 K HA 0.756 5.076 4.320 -0.001 0.000 0.253 17 K C -0.905 175.775 176.600 0.134 0.000 0.932 17 K CA -0.198 56.138 56.287 0.083 0.000 0.799 17 K CB 1.861 34.389 32.500 0.046 0.000 1.154 17 K HN 1.192 nan 8.250 nan 0.000 0.425 18 A N 3.690 126.630 122.820 0.199 0.000 2.386 18 A HA 0.475 4.794 4.320 -0.001 0.000 0.311 18 A C -1.437 176.303 177.584 0.260 0.000 1.068 18 A CA -0.839 51.314 52.037 0.192 0.000 0.743 18 A CB 1.165 20.232 19.000 0.111 0.000 1.258 18 A HN 0.724 nan 8.150 nan 0.000 0.429 19 L N 2.373 123.698 121.223 0.170 0.000 2.360 19 L HA 0.460 4.800 4.340 -0.001 0.000 0.276 19 L C -0.420 176.384 176.870 -0.110 0.000 1.121 19 L CA -0.176 54.589 54.840 -0.124 0.000 0.845 19 L CB 0.479 42.483 42.059 -0.091 0.000 1.143 19 L HN 0.637 nan 8.230 nan 0.000 0.452 20 L N 6.076 127.204 121.223 -0.158 0.000 2.360 20 L HA 0.255 4.595 4.340 -0.001 0.000 0.276 20 L C -0.174 176.653 176.870 -0.072 0.000 1.121 20 L CA 0.354 55.176 54.840 -0.031 0.000 0.845 20 L CB 0.513 42.577 42.059 0.008 0.000 1.143 20 L HN 0.609 nan 8.230 nan 0.000 0.452 21 L N 5.733 126.954 121.223 -0.003 0.000 2.480 21 L HA 0.150 4.489 4.340 -0.001 0.000 0.243 21 L C 0.782 177.638 176.870 -0.023 0.000 1.315 21 L CA -0.225 54.601 54.840 -0.024 0.000 1.231 21 L CB -0.446 41.611 42.059 -0.005 0.000 1.444 21 L HN 0.664 nan 8.230 nan 0.000 0.409 22 D N 1.130 121.490 120.400 -0.067 0.000 2.218 22 D HA -0.174 4.465 4.640 -0.001 0.000 0.204 22 D C 1.559 177.820 176.300 -0.066 0.000 0.976 22 D CA 1.306 55.259 54.000 -0.079 0.000 0.853 22 D CB 0.309 41.028 40.800 -0.134 0.000 0.939 22 D HN 0.619 nan 8.370 nan 0.000 0.481 23 D N 0.485 120.848 120.400 -0.062 0.000 2.120 23 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 23 D C 2.063 178.338 176.300 -0.041 0.000 0.972 23 D CA 1.228 55.197 54.000 -0.052 0.000 0.837 23 D CB -0.657 40.113 40.800 -0.050 0.000 0.989 23 D HN 0.283 nan 8.370 nan 0.000 0.469 24 V N -3.247 116.646 119.914 -0.035 0.000 3.644 24 V HA 0.634 4.754 4.120 -0.001 0.000 0.267 24 V C 1.197 177.275 176.094 -0.027 0.000 1.277 24 V CA 0.295 62.576 62.300 -0.031 0.000 1.096 24 V CB -0.159 31.647 31.823 -0.029 0.000 0.828 24 V HN 0.326 nan 8.190 nan 0.000 0.446 25 A N 1.318 124.127 122.820 -0.017 0.000 3.297 25 A HA 0.658 4.977 4.320 -0.001 0.000 0.304 25 A C -1.343 176.226 177.584 -0.026 0.000 0.963 25 A CA -0.803 51.226 52.037 -0.013 0.000 0.935 25 A CB 0.288 19.313 19.000 0.041 0.000 1.093 25 A HN 0.363 nan 8.150 nan 0.000 0.480 26 P HA -0.164 nan 4.420 nan 0.000 0.217 26 P C 1.349 178.611 177.300 -0.063 0.000 1.151 26 P CA 0.999 64.069 63.100 -0.051 0.000 0.828 26 P CB 0.201 31.869 31.700 -0.053 0.000 0.788 27 R N -0.531 119.920 120.500 -0.083 0.000 2.073 27 R HA -0.008 4.331 4.340 -0.001 0.000 0.229 27 R C 2.370 178.570 176.300 -0.166 0.000 1.120 27 R CA 1.717 57.753 56.100 -0.107 0.000 0.967 27 R CB -1.274 28.957 30.300 -0.116 0.000 0.862 27 R HN 0.205 nan 8.270 nan 0.000 0.436 28 T N 0.649 115.070 114.554 -0.222 0.000 2.812 28 T HA -0.061 4.289 4.350 -0.001 0.000 0.264 28 T C 2.058 176.592 174.700 -0.278 0.000 1.042 28 T CA 1.367 63.227 62.100 -0.400 0.000 1.140 28 T CB -0.111 68.505 68.868 -0.419 0.000 0.870 28 T HN 0.166 nan 8.240 nan 0.000 0.445 29 S N 1.195 116.853 115.700 -0.070 0.000 2.359 29 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 29 S C 2.019 176.657 174.600 0.062 0.000 1.035 29 S CA 1.347 59.586 58.200 0.065 0.000 1.018 29 S CB -0.264 62.976 63.200 0.066 0.000 0.876 29 S HN 0.494 nan 8.310 nan 0.000 0.448 30 K N 1.302 121.708 120.400 0.010 0.000 2.026 30 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 30 K C 2.296 178.951 176.600 0.092 0.000 1.048 30 K CA 1.154 57.475 56.287 0.056 0.000 0.929 30 K CB -0.397 32.110 32.500 0.012 0.000 0.713 30 K HN 0.286 nan 8.250 nan 0.000 0.439 31 A N 0.632 123.466 122.820 0.022 0.000 1.892 31 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 31 A C 2.237 179.954 177.584 0.222 0.000 1.188 31 A CA 1.983 54.080 52.037 0.099 0.000 0.631 31 A CB -0.707 18.281 19.000 -0.020 0.000 0.822 31 A HN 0.197 nan 8.150 nan 0.000 0.447 32 V N -1.527 118.451 119.914 0.106 0.000 2.283 32 V HA -0.215 3.904 4.120 -0.001 0.000 0.243 32 V C 2.237 178.337 176.094 0.010 0.000 1.039 32 V CA 1.513 63.812 62.300 -0.002 0.000 1.016 32 V CB -1.024 30.718 31.823 -0.135 0.000 0.650 32 V HN 0.841 nan 8.190 nan 0.000 0.449 33 W N 1.592 122.876 121.300 -0.027 0.000 2.304 33 W HA -0.255 4.404 4.660 -0.001 0.000 0.315 33 W C 2.052 178.556 176.519 -0.025 0.000 1.233 33 W CA 2.411 59.755 57.345 -0.000 0.000 1.261 33 W CB -0.360 29.111 29.460 0.020 0.000 1.150 33 W HN 0.355 nan 8.180 nan 0.000 0.494 34 D N 0.188 120.690 120.400 0.170 0.000 2.218 34 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 34 D C 1.987 178.249 176.300 -0.063 0.000 0.976 34 D CA 1.773 55.818 54.000 0.076 0.000 0.853 34 D CB -0.528 40.346 40.800 0.125 0.000 0.939 34 D HN 0.172 nan 8.370 nan 0.000 0.481 35 A N -0.235 122.502 122.820 -0.138 0.000 2.348 35 A HA 0.210 4.530 4.320 -0.001 0.000 0.224 35 A C 0.909 178.294 177.584 -0.330 0.000 1.227 35 A CA -0.249 51.642 52.037 -0.244 0.000 0.885 35 A CB -0.034 18.717 19.000 -0.414 0.000 0.933 35 A HN 0.095 nan 8.150 nan 0.000 0.506 36 L N 1.619 122.649 121.223 -0.321 0.000 2.452 36 L HA 0.239 4.579 4.340 -0.001 0.000 0.267 36 L C -1.822 174.914 176.870 -0.224 0.000 1.188 36 L CA -1.622 53.050 54.840 -0.280 0.000 0.821 36 L CB 0.247 42.120 42.059 -0.310 0.000 1.102 36 L HN 0.180 nan 8.230 nan 0.000 0.470 37 P HA 0.166 nan 4.420 nan 0.000 0.278 37 P C -1.391 175.856 177.300 -0.089 0.000 1.238 37 P CA -0.533 62.508 63.100 -0.097 0.000 0.794 37 P CB 1.115 32.780 31.700 -0.059 0.000 0.955 38 Q N 0.547 120.333 119.800 -0.023 0.000 2.340 38 Q HA 0.543 4.882 4.340 -0.001 0.000 0.268 38 Q C -0.834 175.256 176.000 0.150 0.000 1.031 38 Q CA -0.350 55.452 55.803 -0.001 0.000 0.804 38 Q CB 2.404 31.065 28.738 -0.128 0.000 1.286 38 Q HN 0.453 nan 8.270 nan 0.000 0.448 39 S N 1.231 116.996 115.700 0.108 0.000 2.614 39 S HA 0.730 5.199 4.470 -0.001 0.000 0.275 39 S C -1.410 173.238 174.600 0.079 0.000 1.161 39 S CA -0.247 58.012 58.200 0.098 0.000 0.969 39 S CB 1.244 64.467 63.200 0.039 0.000 1.059 39 S HN 0.543 nan 8.310 nan 0.000 0.482 40 S N 2.220 117.966 115.700 0.078 0.000 2.636 40 S HA 0.465 4.935 4.470 -0.001 0.000 0.268 40 S C -1.492 173.090 174.600 -0.030 0.000 1.159 40 S CA -0.579 57.647 58.200 0.042 0.000 0.815 40 S CB 1.488 64.743 63.200 0.092 0.000 1.130 40 S HN 0.925 nan 8.310 nan 0.000 0.471 41 Q N 1.621 121.363 119.800 -0.096 0.000 2.304 41 Q HA 0.197 4.537 4.340 -0.001 0.000 0.315 41 Q C -0.460 175.262 176.000 -0.463 0.000 1.075 41 Q CA 0.571 56.207 55.803 -0.279 0.000 0.988 41 Q CB 0.255 28.785 28.738 -0.347 0.000 1.146 41 Q HN 0.514 nan 8.270 nan 0.000 0.383 42 V N 5.678 125.315 119.914 -0.463 0.000 2.785 42 V HA 0.579 4.698 4.120 -0.001 0.000 0.300 42 V C -0.841 174.778 176.094 -0.792 0.000 1.062 42 V CA -0.245 61.788 62.300 -0.445 0.000 1.029 42 V CB 0.436 32.120 31.823 -0.231 0.000 1.024 42 V HN 0.771 nan 8.190 nan 0.000 0.477 43 F N 3.937 123.664 119.950 -0.372 0.000 2.576 43 F HA 0.469 4.996 4.527 -0.000 0.000 0.313 43 F C 0.010 175.623 175.800 -0.312 0.000 1.078 43 F CA -0.695 57.062 58.000 -0.404 0.000 0.921 43 F CB 1.401 39.931 39.000 -0.783 0.000 1.232 43 F HN 0.501 nan 8.300 nan 0.000 0.459 44 H N 0.894 120.024 119.070 0.099 0.000 2.502 44 H HA 0.419 4.974 4.556 -0.001 0.000 0.327 44 H C 0.106 175.591 175.328 0.260 0.000 1.099 44 H CA -0.235 55.917 56.048 0.173 0.000 1.323 44 H CB 1.560 31.449 29.762 0.212 0.000 1.450 44 H HN 0.824 nan 8.280 nan 0.000 0.502 45 G N 2.851 111.737 108.800 0.144 0.000 2.491 45 G HA2 0.028 3.987 3.960 -0.001 0.000 0.238 45 G HA3 0.028 3.987 3.960 -0.001 0.000 0.238 45 G C 0.506 175.559 174.900 0.256 0.000 1.277 45 G CA -0.338 44.862 45.100 0.167 0.000 0.851 45 G HN 0.727 nan 8.290 nan 0.000 0.573 46 K N 0.508 120.959 120.400 0.085 0.000 2.367 46 K HA 0.112 4.431 4.320 -0.001 0.000 0.195 46 K C 1.111 177.779 176.600 0.113 0.000 1.060 46 K CA 0.427 56.784 56.287 0.116 0.000 1.022 46 K CB 0.512 33.067 32.500 0.093 0.000 0.894 46 K HN 0.782 nan 8.250 nan 0.000 0.540 47 Y N -3.202 117.123 120.300 0.040 0.000 2.585 47 Y HA 0.461 5.011 4.550 -0.000 0.000 0.272 47 Y C 1.553 177.482 175.900 0.049 0.000 1.119 47 Y CA -0.207 57.899 58.100 0.010 0.000 1.255 47 Y CB -0.089 38.342 38.460 -0.049 0.000 1.284 47 Y HN -0.149 nan 8.280 nan 0.000 0.499 48 A N 0.826 123.540 122.820 -0.177 0.000 2.251 48 A HA 0.432 4.751 4.320 -0.001 0.000 0.209 48 A C 1.428 179.092 177.584 0.134 0.000 1.187 48 A CA 0.735 52.813 52.037 0.068 0.000 0.823 48 A CB -0.596 18.438 19.000 0.057 0.000 0.846 48 A HN 0.570 nan 8.150 nan 0.000 0.486 49 R N -1.462 119.067 120.500 0.049 0.000 4.007 49 R HA -0.176 4.163 4.340 -0.001 0.000 0.179 49 R C -0.874 175.400 176.300 -0.043 0.000 0.380 49 R CA 1.433 57.544 56.100 0.019 0.000 0.809 49 R CB -1.483 28.821 30.300 0.006 0.000 0.955 49 R HN 0.471 nan 8.270 nan 0.000 0.576 50 N N 2.376 120.972 118.700 -0.172 0.000 3.178 50 N HA 0.075 4.814 4.740 -0.001 0.000 0.300 50 N C -0.953 174.163 175.510 -0.657 0.000 1.242 50 N CA 0.474 53.126 53.050 -0.663 0.000 1.192 50 N CB 0.590 38.597 38.487 -0.800 0.000 1.463 50 N HN 0.240 nan 8.380 nan 0.000 0.539 51 E N 1.560 121.517 120.200 -0.406 0.000 2.272 51 E HA 0.395 4.745 4.350 -0.001 0.000 0.269 51 E C -0.846 175.546 176.600 -0.348 0.000 0.877 51 E CA -0.678 55.424 56.400 -0.497 0.000 0.755 51 E CB 1.856 31.218 29.700 -0.563 0.000 1.192 51 E HN 0.327 nan 8.360 nan 0.000 0.422 52 I N 0.933 121.415 120.570 -0.146 0.000 2.910 52 I HA 0.766 4.936 4.170 -0.001 0.000 0.310 52 I C -1.271 174.935 176.117 0.147 0.000 1.043 52 I CA -0.881 60.389 61.300 -0.051 0.000 1.053 52 I CB 1.716 39.684 38.000 -0.054 0.000 1.242 52 I HN 0.592 nan 8.210 nan 0.000 0.452 53 Y N 1.234 121.587 120.300 0.089 0.000 2.702 53 Y HA 0.661 5.211 4.550 -0.001 0.000 0.336 53 Y C -1.838 174.245 175.900 0.305 0.000 1.203 53 Y CA -1.324 56.898 58.100 0.204 0.000 1.072 53 Y CB 0.501 39.063 38.460 0.172 0.000 1.327 53 Y HN 0.882 nan 8.280 nan 0.000 0.456 54 N N 0.909 119.876 118.700 0.445 0.000 2.469 54 N HA 0.744 5.484 4.740 -0.001 0.000 0.286 54 N C -2.048 173.743 175.510 0.468 0.000 1.275 54 N CA -0.925 52.352 53.050 0.379 0.000 0.790 54 N CB 2.151 40.801 38.487 0.272 0.000 1.446 54 N HN 0.884 nan 8.380 nan 0.000 0.501 55 L N 0.026 121.470 121.223 0.369 0.000 2.409 55 L HA 0.702 5.042 4.340 -0.001 0.000 0.272 55 L C -0.638 176.334 176.870 0.171 0.000 0.980 55 L CA -1.152 53.836 54.840 0.247 0.000 0.826 55 L CB 1.824 43.971 42.059 0.147 0.000 1.268 55 L HN 0.624 nan 8.230 nan 0.000 0.407 56 V N 0.924 120.924 119.914 0.144 0.000 3.040 56 V HA 0.731 4.851 4.120 -0.001 0.000 0.312 56 V C -2.762 173.390 176.094 0.096 0.000 1.115 56 V CA -2.748 59.636 62.300 0.140 0.000 0.998 56 V CB 2.000 33.950 31.823 0.211 0.000 1.042 56 V HN 0.424 nan 8.190 nan 0.000 0.433 57 P HA 0.267 nan 4.420 nan 0.000 0.266 57 P C 0.040 177.356 177.300 0.027 0.000 1.195 57 P CA 0.501 63.631 63.100 0.049 0.000 0.768 57 P CB 0.326 32.063 31.700 0.062 0.000 0.838 58 A N 2.896 125.660 122.820 -0.093 0.000 2.587 58 A HA 0.148 4.468 4.320 -0.001 0.000 0.235 58 A C 0.416 177.919 177.584 -0.136 0.000 1.044 58 A CA 0.516 52.395 52.037 -0.263 0.000 0.754 58 A CB -0.965 17.927 19.000 -0.179 0.000 0.968 58 A HN 0.655 nan 8.150 nan 0.000 0.509 59 F N 0.160 120.125 119.950 0.024 0.000 2.834 59 F HA 0.577 5.104 4.527 -0.000 0.000 0.332 59 F C 0.909 176.724 175.800 0.025 0.000 1.056 59 F CA -0.352 57.661 58.000 0.020 0.000 1.178 59 F CB -0.654 38.354 39.000 0.014 0.000 1.037 59 F HN 0.553 nan 8.300 nan 0.000 0.580 60 A N 2.142 124.987 122.820 0.041 0.000 2.371 60 A HA 0.502 4.822 4.320 -0.001 0.000 0.257 60 A C -1.263 176.342 177.584 0.034 0.000 1.089 60 A CA -0.960 51.138 52.037 0.100 0.000 0.794 60 A CB -0.178 18.827 19.000 0.009 0.000 1.029 60 A HN 0.135 nan 8.150 nan 0.000 0.488 61 P HA -0.084 nan 4.420 nan 0.000 0.216 61 P C -0.021 177.278 177.300 -0.002 0.000 1.150 61 P CA 1.660 64.773 63.100 0.022 0.000 0.837 61 P CB 0.040 31.755 31.700 0.024 0.000 0.786 62 K N -1.879 118.513 120.400 -0.014 0.000 2.508 62 K HA 0.359 4.679 4.320 -0.001 0.000 0.260 62 K C -0.696 175.871 176.600 -0.055 0.000 0.949 62 K CA -0.974 55.294 56.287 -0.032 0.000 0.834 62 K CB 1.740 34.223 32.500 -0.027 0.000 1.365 62 K HN -0.354 nan 8.250 nan 0.000 0.437 63 E N 2.307 122.471 120.200 -0.060 0.000 2.392 63 E HA 0.052 4.402 4.350 -0.001 0.000 0.264 63 E C -1.532 175.004 176.600 -0.106 0.000 1.024 63 E CA -1.870 54.485 56.400 -0.074 0.000 0.903 63 E CB 0.681 30.356 29.700 -0.041 0.000 0.963 63 E HN 0.525 nan 8.360 nan 0.000 0.432 64 P HA -0.057 nan 4.420 nan 0.000 0.223 64 P C 0.563 177.777 177.300 -0.143 0.000 1.151 64 P CA 1.093 64.070 63.100 -0.206 0.000 0.787 64 P CB 0.330 31.807 31.700 -0.372 0.000 0.788 65 G N 0.275 109.006 108.800 -0.114 0.000 2.855 65 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.352 65 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.352 65 G C -0.098 174.749 174.900 -0.088 0.000 1.415 65 G CA -0.479 44.574 45.100 -0.077 0.000 0.871 65 G HN 0.444 nan 8.290 nan 0.000 0.543 66 A N 0.242 123.025 122.820 -0.063 0.000 2.545 66 A HA 0.505 4.825 4.320 -0.001 0.000 0.253 66 A C 0.646 178.186 177.584 -0.074 0.000 1.074 66 A CA 1.752 53.752 52.037 -0.062 0.000 0.760 66 A CB 0.105 19.079 19.000 -0.043 0.000 1.005 66 A HN 1.184 nan 8.150 nan 0.000 0.506 67 E N 2.481 122.631 120.200 -0.083 0.000 2.291 67 E HA 0.297 4.647 4.350 -0.001 0.000 0.276 67 E C -0.469 176.093 176.600 -0.063 0.000 0.896 67 E CA -0.690 55.663 56.400 -0.077 0.000 0.774 67 E CB 0.801 30.442 29.700 -0.099 0.000 1.227 67 E HN 0.744 nan 8.360 nan 0.000 0.413 68 N N 2.417 121.085 118.700 -0.052 0.000 2.705 68 N HA -0.172 4.567 4.740 -0.001 0.000 0.255 68 N C -0.999 174.480 175.510 -0.052 0.000 1.008 68 N CA 1.438 54.461 53.050 -0.045 0.000 0.742 68 N CB -0.877 37.594 38.487 -0.027 0.000 0.906 68 N HN 0.570 nan 8.380 nan 0.000 0.541 69 T N -2.991 111.525 114.554 -0.063 0.000 2.904 69 T HA 0.547 4.897 4.350 -0.001 0.000 0.290 69 T C 0.480 175.133 174.700 -0.079 0.000 1.018 69 T CA -0.203 61.853 62.100 -0.073 0.000 1.075 69 T CB 2.075 70.903 68.868 -0.068 0.000 0.986 69 T HN 0.219 nan 8.240 nan 0.000 0.523 70 T N 0.019 114.524 114.554 -0.082 0.000 2.903 70 T HA 0.497 4.847 4.350 -0.001 0.000 0.299 70 T C 0.577 175.245 174.700 -0.054 0.000 1.093 70 T CA -0.310 61.737 62.100 -0.089 0.000 1.002 70 T CB 1.435 70.239 68.868 -0.108 0.000 1.127 70 T HN 0.980 nan 8.240 nan 0.000 0.488 71 V N 0.840 120.710 119.914 -0.073 0.000 3.380 71 V HA 0.406 4.526 4.120 -0.001 0.000 0.307 71 V C 0.673 176.792 176.094 0.042 0.000 1.434 71 V CA 0.459 62.780 62.300 0.035 0.000 1.075 71 V CB -0.170 31.640 31.823 -0.023 0.000 0.954 71 V HN 0.946 nan 8.190 nan 0.000 0.444 72 T N 0.039 114.556 114.554 -0.061 0.000 3.466 72 T HA 0.494 4.844 4.350 -0.001 0.000 0.297 72 T C -2.455 172.149 174.700 -0.159 0.000 1.640 72 T CA -1.519 60.540 62.100 -0.070 0.000 1.631 72 T CB 0.633 69.469 68.868 -0.055 0.000 0.928 72 T HN 0.377 nan 8.240 nan 0.000 0.688 73 P HA 0.434 nan 4.420 nan 0.000 0.272 73 P C 0.112 177.233 177.300 -0.299 0.000 1.223 73 P CA -0.581 62.242 63.100 -0.461 0.000 0.784 73 P CB 1.038 31.991 31.700 -1.245 0.000 0.923 74 I N -1.642 118.832 120.570 -0.159 0.000 2.910 74 I HA 0.648 4.818 4.170 -0.001 0.000 0.310 74 I C -2.805 173.330 176.117 0.029 0.000 1.043 74 I CA -3.727 57.542 61.300 -0.052 0.000 1.053 74 I CB 1.727 39.706 38.000 -0.036 0.000 1.242 74 I HN -0.010 nan 8.210 nan 0.000 0.452 75 P HA 0.143 nan 4.420 nan 0.000 0.261 75 P C 0.635 177.992 177.300 0.096 0.000 1.183 75 P CA 1.203 64.354 63.100 0.085 0.000 0.761 75 P CB 0.562 32.300 31.700 0.063 0.000 0.785 76 G N 2.222 111.104 108.800 0.136 0.000 2.217 76 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 76 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 76 G C -0.024 174.941 174.900 0.109 0.000 0.990 76 G CA -0.369 44.798 45.100 0.113 0.000 0.627 76 G HN 0.487 nan 8.290 nan 0.000 0.522 77 D N 0.615 121.096 120.400 0.136 0.000 2.493 77 D HA 0.404 5.043 4.640 -0.001 0.000 0.240 77 D C 0.510 176.931 176.300 0.201 0.000 1.142 77 D CA 0.462 54.542 54.000 0.133 0.000 0.872 77 D CB 1.585 42.455 40.800 0.117 0.000 1.173 77 D HN 0.235 nan 8.370 nan 0.000 0.467 78 V N 3.154 123.091 119.914 0.038 0.000 2.417 78 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 78 V C 0.155 176.220 176.094 -0.048 0.000 1.024 78 V CA -0.683 61.604 62.300 -0.021 0.000 0.861 78 V CB 1.658 33.318 31.823 -0.272 0.000 0.985 78 V HN 0.660 nan 8.190 nan 0.000 0.436 79 C N 4.340 123.811 119.300 0.286 0.000 2.561 79 C HA 0.655 5.115 4.460 -0.001 0.000 0.319 79 C C -0.734 174.524 174.990 0.447 0.000 1.198 79 C CA -0.921 58.286 59.018 0.316 0.000 1.665 79 C CB 1.587 29.462 27.740 0.225 0.000 2.258 79 C HN 0.831 nan 8.230 nan 0.000 0.493 80 Y N 2.032 122.379 120.300 0.078 0.000 2.341 80 Y HA 0.753 5.303 4.550 -0.001 0.000 0.338 80 Y C -1.297 174.399 175.900 -0.339 0.000 0.965 80 Y CA -1.021 57.056 58.100 -0.038 0.000 1.108 80 Y CB 0.564 38.907 38.460 -0.196 0.000 1.180 80 Y HN 0.605 nan 8.280 nan 0.000 0.458 81 F N 2.633 122.493 119.950 -0.151 0.000 2.540 81 F HA 0.492 5.018 4.527 -0.001 0.000 0.317 81 F C 0.005 175.474 175.800 -0.552 0.000 1.104 81 F CA -1.043 56.759 58.000 -0.329 0.000 0.913 81 F CB 2.078 40.724 39.000 -0.591 0.000 1.170 81 F HN 0.274 nan 8.300 nan 0.000 0.450 82 T N 3.809 118.210 114.554 -0.254 0.000 2.743 82 T HA 0.564 4.913 4.350 -0.001 0.000 0.293 82 T C -0.826 173.651 174.700 -0.372 0.000 0.945 82 T CA -0.106 61.854 62.100 -0.235 0.000 1.030 82 T CB -0.037 68.796 68.868 -0.058 0.000 0.912 82 T HN 0.207 nan 8.240 nan 0.000 0.483 83 F N 1.215 121.162 119.950 -0.005 0.000 2.618 83 F HA 0.629 5.156 4.527 -0.001 0.000 0.332 83 F C 0.997 176.777 175.800 -0.034 0.000 1.061 83 F CA -1.080 56.913 58.000 -0.012 0.000 0.974 83 F CB 1.558 40.530 39.000 -0.047 0.000 1.310 83 F HN 0.482 nan 8.300 nan 0.000 0.491 84 T N -2.818 111.861 114.554 0.208 0.000 2.944 84 T HA 0.308 4.658 4.350 -0.001 0.000 0.284 84 T C 0.789 175.512 174.700 0.039 0.000 1.010 84 T CA -0.493 61.659 62.100 0.087 0.000 1.025 84 T CB 1.397 70.303 68.868 0.064 0.000 1.079 84 T HN 0.437 nan 8.240 nan 0.000 0.516 85 S N 1.047 116.747 115.700 -0.000 0.000 2.402 85 S HA -0.167 4.303 4.470 -0.001 0.000 0.233 85 S C 1.881 176.455 174.600 -0.044 0.000 1.030 85 S CA 1.742 59.919 58.200 -0.038 0.000 1.003 85 S CB -0.742 62.441 63.200 -0.028 0.000 0.813 85 S HN 0.819 nan 8.310 nan 0.000 0.477 86 N N 1.081 119.773 118.700 -0.012 0.000 2.166 86 N HA -0.091 4.649 4.740 -0.001 0.000 0.186 86 N C 1.159 176.658 175.510 -0.018 0.000 1.019 86 N CA 1.207 54.254 53.050 -0.005 0.000 0.856 86 N CB -0.086 38.410 38.487 0.015 0.000 0.993 86 N HN 0.288 nan 8.380 nan 0.000 0.426 87 D N 0.057 120.443 120.400 -0.024 0.000 2.218 87 D HA -0.068 4.571 4.640 -0.001 0.000 0.204 87 D C 1.610 177.754 176.300 -0.259 0.000 0.976 87 D CA 0.942 54.898 54.000 -0.072 0.000 0.853 87 D CB 0.182 40.984 40.800 0.003 0.000 0.939 87 D HN 0.347 nan 8.370 nan 0.000 0.481 88 L N -0.360 120.664 121.223 -0.332 0.000 2.526 88 L HA 0.116 4.455 4.340 -0.001 0.000 0.210 88 L C 1.654 178.365 176.870 -0.266 0.000 1.048 88 L CA 0.223 54.713 54.840 -0.583 0.000 0.852 88 L CB 0.032 41.772 42.059 -0.533 0.000 1.128 88 L HN -0.235 nan 8.230 nan 0.000 0.482 89 K N 2.182 122.511 120.400 -0.118 0.000 2.243 89 K HA 0.374 4.693 4.320 -0.001 0.000 0.232 89 K C 0.192 176.817 176.600 0.040 0.000 1.237 89 K CA 0.333 56.616 56.287 -0.007 0.000 1.161 89 K CB -1.374 31.111 32.500 -0.025 0.000 1.505 89 K HN 0.414 nan 8.250 nan 0.000 0.271 90 T N -2.335 112.281 114.554 0.104 0.000 2.906 90 T HA 0.570 4.920 4.350 -0.001 0.000 0.295 90 T C -2.070 172.685 174.700 0.092 0.000 1.061 90 T CA -1.679 60.485 62.100 0.106 0.000 1.000 90 T CB 2.093 71.054 68.868 0.156 0.000 1.103 90 T HN 0.058 nan 8.240 nan 0.000 0.486 91 P HA -0.190 nan 4.420 nan 0.000 0.216 91 P C 1.930 179.226 177.300 -0.007 0.000 1.157 91 P CA 1.899 65.010 63.100 0.018 0.000 0.880 91 P CB -0.112 31.591 31.700 0.004 0.000 0.791 92 S N -2.238 113.445 115.700 -0.029 0.000 2.442 92 S HA -0.225 4.244 4.470 -0.001 0.000 0.236 92 S C 1.739 176.221 174.600 -0.197 0.000 1.007 92 S CA 1.338 59.471 58.200 -0.111 0.000 0.965 92 S CB -1.364 61.745 63.200 -0.152 0.000 0.773 92 S HN 0.279 nan 8.310 nan 0.000 0.504 93 H N 1.310 120.303 119.070 -0.128 0.000 2.399 93 H HA 0.353 4.908 4.556 -0.000 0.000 0.300 93 H C 1.807 176.917 175.328 -0.365 0.000 1.048 93 H CA 0.671 56.553 56.048 -0.277 0.000 1.370 93 H CB -0.517 29.064 29.762 -0.302 0.000 1.428 93 H HN 0.553 nan 8.280 nan 0.000 0.534 94 G N 0.041 108.795 108.800 -0.077 0.000 2.273 94 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.280 94 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.280 94 G C -0.662 174.196 174.900 -0.070 0.000 1.047 94 G CA 0.080 45.145 45.100 -0.058 0.000 0.869 94 G HN 0.309 nan 8.290 nan 0.000 0.502 95 Y N 0.545 120.871 120.300 0.043 0.000 2.578 95 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 95 Y C 1.472 177.403 175.900 0.052 0.000 1.231 95 Y CA 0.230 58.345 58.100 0.025 0.000 1.461 95 Y CB 0.486 38.914 38.460 -0.053 0.000 1.323 95 Y HN 0.434 nan 8.280 nan 0.000 0.590 106 T N 3.930 118.478 114.554 -0.010 0.000 2.767 106 T HA 0.604 4.954 4.350 -0.001 0.000 0.288 106 T C -0.195 174.487 174.700 -0.030 0.000 0.963 106 T CA -0.155 61.934 62.100 -0.017 0.000 1.019 106 T CB 0.206 69.051 68.868 -0.038 0.000 0.923 106 T HN 0.321 nan 8.240 nan 0.000 0.468 107 I N 2.770 123.335 120.570 -0.008 0.000 2.509 107 I HA 0.489 4.659 4.170 -0.001 0.000 0.293 107 I C -0.493 175.607 176.117 -0.028 0.000 1.020 107 I CA -1.230 60.068 61.300 -0.003 0.000 1.088 107 I CB 2.086 40.103 38.000 0.028 0.000 1.267 107 I HN 0.244 nan 8.210 nan 0.000 0.430 108 V N 3.928 123.782 119.914 -0.100 0.000 2.483 108 V HA 0.312 4.432 4.120 -0.001 0.000 0.295 108 V C -0.460 175.617 176.094 -0.027 0.000 1.035 108 V CA -0.470 61.688 62.300 -0.237 0.000 0.896 108 V CB 1.918 33.412 31.823 -0.549 0.000 0.986 108 V HN 0.664 nan 8.190 nan 0.000 0.447 109 D N 4.694 125.116 120.400 0.037 0.000 2.349 109 D HA 0.413 5.052 4.640 -0.001 0.000 0.232 109 D C -0.887 175.562 176.300 0.248 0.000 1.071 109 D CA -0.265 53.886 54.000 0.252 0.000 0.832 109 D CB 1.393 42.412 40.800 0.366 0.000 1.086 109 D HN 0.389 nan 8.370 nan 0.000 0.504 110 L N 2.919 124.293 121.223 0.253 0.000 2.280 110 L HA 0.669 5.008 4.340 -0.001 0.000 0.287 110 L C 0.164 177.307 176.870 0.455 0.000 1.023 110 L CA -0.792 54.175 54.840 0.211 0.000 0.819 110 L CB 1.547 43.448 42.059 -0.263 0.000 1.212 110 L HN 0.390 nan 8.230 nan 0.000 0.420 111 A N 3.818 126.938 122.820 0.500 0.000 2.355 111 A HA 0.857 5.177 4.320 -0.001 0.000 0.324 111 A C -0.804 176.960 177.584 0.301 0.000 1.117 111 A CA -0.529 51.752 52.037 0.406 0.000 0.785 111 A CB 1.875 21.116 19.000 0.401 0.000 1.254 111 A HN 0.375 nan 8.150 nan 0.000 0.453 112 V N 1.845 121.823 119.914 0.107 0.000 2.448 112 V HA 0.437 4.557 4.120 -0.001 0.000 0.295 112 V C -1.241 174.765 176.094 -0.147 0.000 1.025 112 V CA -0.220 62.138 62.300 0.097 0.000 0.859 112 V CB 1.148 33.048 31.823 0.128 0.000 0.988 112 V HN 0.711 nan 8.190 nan 0.000 0.431 113 F N 5.167 125.208 119.950 0.151 0.000 2.385 113 F HA 0.369 4.896 4.527 -0.001 0.000 0.360 113 F C 0.683 176.528 175.800 0.075 0.000 1.122 113 F CA -0.532 57.505 58.000 0.062 0.000 1.090 113 F CB 0.990 40.005 39.000 0.024 0.000 1.150 113 F HN 0.693 nan 8.300 nan 0.000 0.472 114 Y N 0.596 120.963 120.300 0.112 0.000 2.458 114 Y HA 0.710 5.259 4.550 -0.000 0.000 0.256 114 Y C 0.603 176.552 175.900 0.082 0.000 1.159 114 Y CA -0.407 57.739 58.100 0.078 0.000 1.261 114 Y CB -0.090 38.391 38.460 0.035 0.000 1.119 114 Y HN 0.432 nan 8.280 nan 0.000 0.524 115 G N 0.944 109.617 108.800 -0.212 0.000 2.827 115 G HA2 0.597 4.557 3.960 -0.001 0.000 0.296 115 G HA3 0.597 4.557 3.960 -0.001 0.000 0.296 115 G C -1.414 173.441 174.900 -0.075 0.000 1.362 115 G CA -1.365 43.651 45.100 -0.139 0.000 0.809 115 G HN 0.347 nan 8.290 nan 0.000 0.522 116 R N -1.964 118.505 120.500 -0.053 0.000 2.944 116 R HA 0.648 4.988 4.340 -0.001 0.000 0.233 116 R C -0.322 175.959 176.300 -0.032 0.000 1.346 116 R CA -0.446 55.636 56.100 -0.029 0.000 1.082 116 R CB 0.410 30.703 30.300 -0.012 0.000 1.434 116 R HN 0.314 nan 8.270 nan 0.000 0.510 117 N N 0.036 118.725 118.700 -0.019 0.000 2.756 117 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 117 N C -1.608 173.904 175.510 0.003 0.000 1.062 117 N CA 0.851 53.898 53.050 -0.005 0.000 0.696 117 N CB -1.462 37.023 38.487 -0.004 0.000 0.946 117 N HN 0.638 nan 8.380 nan 0.000 0.548 118 N N 0.545 119.245 118.700 0.001 0.000 2.405 118 N HA 0.541 5.280 4.740 -0.001 0.000 0.299 118 N C -0.100 175.443 175.510 0.055 0.000 1.075 118 N CA -0.319 52.748 53.050 0.030 0.000 0.884 118 N CB 1.637 40.130 38.487 0.009 0.000 1.194 118 N HN 0.153 nan 8.380 nan 0.000 0.491 119 L N 1.758 123.054 121.223 0.123 0.000 2.356 119 L HA 0.415 4.754 4.340 -0.001 0.000 0.277 119 L C -0.024 177.010 176.870 0.275 0.000 0.996 119 L CA -0.598 54.366 54.840 0.207 0.000 0.822 119 L CB 2.008 44.178 42.059 0.186 0.000 1.256 119 L HN 0.300 nan 8.230 nan 0.000 0.413 120 L N 5.486 126.920 121.223 0.351 0.000 2.399 120 L HA 0.318 4.658 4.340 -0.001 0.000 0.257 120 L C -0.885 176.247 176.870 0.437 0.000 1.236 120 L CA 0.030 55.136 54.840 0.444 0.000 1.144 120 L CB 0.235 42.557 42.059 0.439 0.000 1.379 120 L HN 0.371 nan 8.230 nan 0.000 0.414 121 L N 3.244 124.605 121.223 0.230 0.000 2.543 121 L HA 0.520 4.860 4.340 -0.001 0.000 0.265 121 L C -1.019 175.666 176.870 -0.307 0.000 0.945 121 L CA -0.304 54.444 54.840 -0.154 0.000 0.869 121 L CB 1.859 43.630 42.059 -0.480 0.000 1.294 121 L HN 0.425 nan 8.230 nan 0.000 0.405 122 N N 2.011 120.421 118.700 -0.484 0.000 2.571 122 N HA 0.629 5.369 4.740 -0.001 0.000 0.273 122 N C 0.234 175.503 175.510 -0.402 0.000 1.340 122 N CA -0.342 52.320 53.050 -0.648 0.000 0.789 122 N CB 1.376 39.100 38.487 -1.273 0.000 1.514 122 N HN 0.498 nan 8.380 nan 0.000 0.499 123 G N -1.258 107.338 108.800 -0.338 0.000 3.088 123 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.212 123 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.212 123 G C -0.036 174.751 174.900 -0.187 0.000 1.173 123 G CA 0.041 45.005 45.100 -0.226 0.000 0.779 123 G HN 0.602 nan 8.290 nan 0.000 0.540 124 D N -0.277 119.995 120.400 -0.213 0.000 2.149 124 D HA 0.009 4.649 4.640 -0.001 0.000 0.206 124 D C 1.928 178.174 176.300 -0.090 0.000 0.967 124 D CA 1.288 55.208 54.000 -0.133 0.000 0.848 124 D CB 0.180 40.910 40.800 -0.117 0.000 0.998 124 D HN 0.230 nan 8.370 nan 0.000 0.474 125 T N -1.791 112.702 114.554 -0.101 0.000 3.130 125 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 125 T C 0.699 175.367 174.700 -0.053 0.000 0.936 125 T CA 0.810 62.884 62.100 -0.043 0.000 0.897 125 T CB 0.266 69.145 68.868 0.018 0.000 1.178 125 T HN 0.326 nan 8.240 nan 0.000 0.543 126 G N 1.098 109.814 108.800 -0.140 0.000 2.662 126 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.236 126 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.236 126 G C -0.794 173.996 174.900 -0.183 0.000 1.212 126 G CA -0.336 44.630 45.100 -0.223 0.000 0.968 126 G HN 0.419 nan 8.290 nan 0.000 0.576 127 W N 0.969 122.278 121.300 0.015 0.000 2.218 127 W HA 0.472 5.132 4.660 -0.000 0.000 0.326 127 W C 0.707 177.282 176.519 0.094 0.000 1.276 127 W CA 0.229 57.604 57.345 0.051 0.000 1.210 127 W CB 1.318 30.805 29.460 0.046 0.000 1.143 127 W HN 0.781 nan 8.180 nan 0.000 0.563 128 V N 1.990 122.167 119.914 0.439 0.000 2.383 128 V HA 0.353 4.473 4.120 -0.001 0.000 0.264 128 V C -2.620 173.763 176.094 0.483 0.000 1.001 128 V CA -2.825 59.725 62.300 0.415 0.000 0.828 128 V CB 0.180 32.249 31.823 0.410 0.000 1.069 128 V HN 0.261 nan 8.190 nan 0.000 0.451 129 P HA 0.392 nan 4.420 nan 0.000 0.268 129 P C 0.533 177.919 177.300 0.144 0.000 1.205 129 P CA 0.818 64.038 63.100 0.200 0.000 0.771 129 P CB 1.084 32.827 31.700 0.071 0.000 0.858 130 G N 1.786 110.540 108.800 -0.076 0.000 2.420 130 G HA2 0.327 4.287 3.960 -0.001 0.000 0.331 130 G HA3 0.327 4.287 3.960 -0.001 0.000 0.331 130 G C -0.706 173.999 174.900 -0.325 0.000 1.168 130 G CA -0.575 44.099 45.100 -0.709 0.000 0.936 130 G HN 0.303 nan 8.290 nan 0.000 0.479 131 N N 0.422 118.960 118.700 -0.270 0.000 2.411 131 N HA 0.230 4.969 4.740 -0.001 0.000 0.259 131 N C 0.010 175.546 175.510 0.043 0.000 1.103 131 N CA -0.227 52.775 53.050 -0.079 0.000 0.954 131 N CB 1.765 40.214 38.487 -0.063 0.000 1.085 131 N HN 0.158 nan 8.380 nan 0.000 0.485 132 V N 4.630 124.560 119.914 0.028 0.000 2.405 132 V HA 0.117 4.236 4.120 -0.001 0.000 0.264 132 V C 0.687 176.847 176.094 0.109 0.000 1.048 132 V CA -0.100 62.229 62.300 0.049 0.000 0.966 132 V CB -0.658 31.157 31.823 -0.013 0.000 1.015 132 V HN 0.652 nan 8.190 nan 0.000 0.477 133 F N 2.675 122.635 119.950 0.018 0.000 2.767 133 F HA 0.866 5.393 4.527 -0.001 0.000 0.323 133 F C 0.442 176.270 175.800 0.046 0.000 1.091 133 F CA -0.049 57.959 58.000 0.013 0.000 1.192 133 F CB 0.210 39.216 39.000 0.009 0.000 1.056 133 F HN 0.424 nan 8.300 nan 0.000 0.571 134 A N 0.094 122.604 122.820 -0.516 0.000 2.587 134 A HA 0.762 5.082 4.320 -0.001 0.000 0.293 134 A C -1.011 176.472 177.584 -0.168 0.000 1.087 134 A CA -0.591 51.264 52.037 -0.303 0.000 0.692 134 A CB 1.089 19.875 19.000 -0.358 0.000 1.291 134 A HN 0.097 nan 8.150 nan 0.000 0.407 135 T N 1.553 116.071 114.554 -0.060 0.000 2.840 135 T HA 0.476 4.826 4.350 -0.001 0.000 0.287 135 T C -0.329 174.397 174.700 0.043 0.000 0.991 135 T CA -0.074 62.024 62.100 -0.003 0.000 0.964 135 T CB 0.591 69.463 68.868 0.006 0.000 0.954 135 T HN 0.469 nan 8.240 nan 0.000 0.438 136 I N 3.636 124.240 120.570 0.057 0.000 2.533 136 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 136 I C 1.443 177.606 176.117 0.077 0.000 1.109 136 I CA 0.052 61.397 61.300 0.075 0.000 1.412 136 I CB 1.018 39.062 38.000 0.073 0.000 1.396 136 I HN 0.543 nan 8.210 nan 0.000 0.543 137 V N 1.453 121.422 119.914 0.092 0.000 3.604 137 V HA 0.369 4.489 4.120 -0.001 0.000 0.277 137 V C 0.376 176.498 176.094 0.047 0.000 1.399 137 V CA 0.193 62.542 62.300 0.081 0.000 1.034 137 V CB -0.322 31.578 31.823 0.128 0.000 0.824 137 V HN 0.736 nan 8.190 nan 0.000 0.439 138 E N 0.290 120.513 120.200 0.038 0.000 2.308 138 E HA 0.579 4.928 4.350 -0.001 0.000 0.275 138 E C 0.398 177.008 176.600 0.018 0.000 0.890 138 E CA -0.464 55.945 56.400 0.015 0.000 0.754 138 E CB 1.787 31.481 29.700 -0.010 0.000 1.207 138 E HN 0.383 nan 8.360 nan 0.000 0.426 139 G N 1.539 110.347 108.800 0.014 0.000 2.136 139 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.242 139 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.242 139 G C 0.599 175.512 174.900 0.021 0.000 0.989 139 G CA 0.515 45.621 45.100 0.011 0.000 0.682 139 G HN 0.485 nan 8.290 nan 0.000 0.522 140 L N 0.546 121.790 121.223 0.035 0.000 2.046 140 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 140 L C 2.212 179.116 176.870 0.056 0.000 1.077 140 L CA 2.915 57.787 54.840 0.054 0.000 0.747 140 L CB -0.334 41.765 42.059 0.067 0.000 0.896 140 L HN 0.234 nan 8.230 nan 0.000 0.432 141 D N -0.506 119.921 120.400 0.045 0.000 2.117 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 141 D C 1.005 177.323 176.300 0.029 0.000 0.987 141 D CA 0.762 54.789 54.000 0.045 0.000 0.829 141 D CB -0.109 40.713 40.800 0.037 0.000 0.961 141 D HN 0.472 nan 8.370 nan 0.000 0.460 145 A N 0.681 123.479 122.820 -0.036 0.000 1.902 145 A HA 0.269 4.589 4.320 -0.001 0.000 0.217 145 A C 2.373 179.921 177.584 -0.060 0.000 1.181 145 A CA 2.573 54.595 52.037 -0.024 0.000 0.623 145 A CB -1.005 17.996 19.000 0.001 0.000 0.818 145 A HN 1.650 nan 8.150 nan 0.000 0.443 146 A N -1.034 121.735 122.820 -0.084 0.000 1.933 146 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 146 A C 2.279 179.785 177.584 -0.130 0.000 1.175 146 A CA 1.735 53.719 52.037 -0.088 0.000 0.628 146 A CB -1.221 17.729 19.000 -0.084 0.000 0.814 146 A HN 0.613 nan 8.150 nan 0.000 0.444 147 C N -0.889 118.244 119.300 -0.278 0.000 2.457 147 C HA -0.064 4.396 4.460 -0.001 0.000 0.278 147 C C 2.820 177.678 174.990 -0.220 0.000 1.309 147 C CA 0.902 59.669 59.018 -0.419 0.000 1.735 147 C CB -1.027 26.023 27.740 -1.149 0.000 1.992 147 C HN 0.594 nan 8.230 nan 0.000 0.493 148 Q N 0.703 120.398 119.800 -0.175 0.000 2.124 148 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 148 Q C 1.630 177.746 176.000 0.193 0.000 0.977 148 Q CA 1.831 57.724 55.803 0.151 0.000 0.850 148 Q CB -0.570 28.277 28.738 0.182 0.000 0.901 148 Q HN 0.724 nan 8.270 nan 0.000 0.429 149 D N 0.228 120.666 120.400 0.062 0.000 2.224 149 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 149 D C 1.806 178.124 176.300 0.031 0.000 0.965 149 D CA 0.469 54.488 54.000 0.033 0.000 0.852 149 D CB 0.018 40.816 40.800 -0.003 0.000 0.947 149 D HN 0.171 nan 8.370 nan 0.000 0.494 150 I N -0.273 120.330 120.570 0.054 0.000 2.252 150 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 150 I C 1.271 177.468 176.117 0.133 0.000 1.102 150 I CA 0.133 61.481 61.300 0.080 0.000 1.385 150 I CB -0.273 37.786 38.000 0.098 0.000 1.064 150 I HN 0.239 nan 8.210 nan 0.000 0.414 154 G N -0.706 108.065 108.800 -0.048 0.000 2.712 154 G HA2 0.392 4.352 3.960 -0.001 0.000 0.683 154 G HA3 0.392 4.352 3.960 -0.001 0.000 0.683 154 G C 0.489 175.378 174.900 -0.018 0.000 1.320 154 G CA 0.503 45.587 45.100 -0.026 0.000 0.847 154 G HN 1.612 nan 8.290 nan 0.000 0.553 155 A N -0.176 122.629 122.820 -0.026 0.000 2.508 155 A HA 0.515 4.834 4.320 -0.001 0.000 0.257 155 A C 1.159 178.689 177.584 -0.090 0.000 1.226 155 A CA 0.300 52.297 52.037 -0.067 0.000 0.947 155 A CB 0.121 19.059 19.000 -0.103 0.000 1.079 155 A HN 0.647 nan 8.150 nan 0.000 0.531 156 R N 1.818 122.283 120.500 -0.059 0.000 2.538 156 R HA 0.064 4.404 4.340 -0.001 0.000 0.282 156 R C -0.471 175.792 176.300 -0.062 0.000 1.009 156 R CA 0.416 56.483 56.100 -0.055 0.000 1.063 156 R CB -0.283 29.995 30.300 -0.036 0.000 0.945 156 R HN 0.405 nan 8.270 nan 0.000 0.414 157 D N -0.011 120.349 120.400 -0.066 0.000 3.039 157 D HA -0.200 4.440 4.640 -0.001 0.000 0.222 157 D C -0.021 176.235 176.300 -0.073 0.000 1.179 157 D CA 1.304 55.267 54.000 -0.061 0.000 0.880 157 D CB -0.398 40.375 40.800 -0.045 0.000 1.115 157 D HN 0.545 nan 8.370 nan 0.000 0.416 158 E N 0.108 120.250 120.200 -0.096 0.000 2.204 158 E HA 0.542 4.892 4.350 -0.001 0.000 0.276 158 E C -0.901 175.624 176.600 -0.126 0.000 0.974 158 E CA -0.250 56.089 56.400 -0.102 0.000 0.815 158 E CB 1.133 30.772 29.700 -0.101 0.000 1.119 158 E HN -0.068 nan 8.360 nan 0.000 0.393 159 T N 4.116 118.608 114.554 -0.103 0.000 2.879 159 T HA 0.391 4.741 4.350 -0.001 0.000 0.290 159 T C -1.132 173.515 174.700 -0.088 0.000 0.993 159 T CA -0.627 61.417 62.100 -0.093 0.000 0.975 159 T CB 0.685 69.514 68.868 -0.065 0.000 0.981 159 T HN 0.401 nan 8.240 nan 0.000 0.439 160 L N 3.750 124.928 121.223 -0.074 0.000 2.264 160 L HA 0.622 4.962 4.340 -0.001 0.000 0.289 160 L C -0.330 176.507 176.870 -0.056 0.000 1.044 160 L CA 0.330 55.116 54.840 -0.089 0.000 0.807 160 L CB 0.862 42.898 42.059 -0.039 0.000 1.192 160 L HN 0.624 nan 8.230 nan 0.000 0.425 161 T N 5.680 120.143 114.554 -0.152 0.000 2.792 161 T HA 0.525 4.874 4.350 -0.001 0.000 0.280 161 T C -0.730 173.847 174.700 -0.204 0.000 0.990 161 T CA -0.017 62.037 62.100 -0.077 0.000 0.960 161 T CB 0.441 69.277 68.868 -0.053 0.000 0.939 161 T HN 0.219 nan 8.240 nan 0.000 0.439 162 F N 2.651 122.612 119.950 0.017 0.000 2.415 162 F HA 0.620 5.147 4.527 -0.001 0.000 0.348 162 F C 0.947 176.733 175.800 -0.023 0.000 1.119 162 F CA -0.558 57.462 58.000 0.033 0.000 1.069 162 F CB 1.515 40.564 39.000 0.082 0.000 1.124 162 F HN 0.589 nan 8.300 nan 0.000 0.472 163 S N 2.361 118.131 115.700 0.117 0.000 2.618 163 S HA 0.680 5.150 4.470 -0.001 0.000 0.277 163 S C -0.869 173.710 174.600 -0.036 0.000 1.138 163 S CA -1.410 56.788 58.200 -0.003 0.000 0.844 163 S CB 1.680 64.865 63.200 -0.026 0.000 1.127 163 S HN 0.585 nan 8.310 nan 0.000 0.474 164 R N 0.679 121.061 120.500 -0.197 0.000 2.491 164 R HA 0.600 4.939 4.340 -0.001 0.000 0.283 164 R C 0.580 176.886 176.300 0.009 0.000 1.072 164 R CA 0.105 56.052 56.100 -0.255 0.000 1.048 164 R CB 0.489 30.443 30.300 -0.577 0.000 0.983 164 R HN 0.826 nan 8.270 nan 0.000 0.450 165 A N 0.000 122.932 122.820 0.186 0.000 2.254 165 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 165 A CA 0.000 52.145 52.037 0.181 0.000 0.836 165 A CB 0.000 19.143 19.000 0.239 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486