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 1q7y_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.862 175.800 0.104 0.000 0.967 10 F CA 0.000 58.062 58.000 0.104 0.000 1.383 10 F CB 0.000 39.070 39.000 0.117 0.000 1.145 11 H N 2.216 120.451 119.070 -1.392 0.000 2.063 11 H HA 0.160 4.716 4.556 -0.000 0.000 0.368 11 H C 1.229 176.338 175.328 -0.364 0.000 2.231 11 H CA 1.127 56.743 56.048 -0.720 0.000 1.346 11 H CB -0.371 28.857 29.762 -0.891 0.000 1.557 11 H HN 0.839 nan 8.280 nan 0.000 0.471 12 E N -2.040 117.839 120.200 -0.536 0.000 4.908 12 E HA -0.234 4.116 4.350 -0.000 0.000 0.164 12 E C 1.078 177.556 176.600 -0.203 0.000 1.196 12 E CA 1.649 57.793 56.400 -0.427 0.000 2.347 12 E CB -0.822 28.496 29.700 -0.637 0.000 1.786 12 E HN 0.548 nan 8.360 nan 0.000 0.456 13 M N -0.202 119.292 119.600 -0.177 0.000 2.475 13 M HA 0.205 4.685 4.480 -0.000 0.000 0.261 13 M C 1.122 177.434 176.300 0.019 0.000 1.177 13 M CA 0.530 55.800 55.300 -0.050 0.000 0.979 13 M CB 0.465 33.052 32.600 -0.021 0.000 1.482 13 M HN 0.112 nan 8.290 nan 0.000 0.484 14 R N 0.535 121.026 120.500 -0.015 0.000 2.544 14 R HA 0.151 4.491 4.340 -0.000 0.000 0.303 14 R C -0.072 176.202 176.300 -0.042 0.000 0.939 14 R CA 0.133 56.239 56.100 0.009 0.000 1.102 14 R CB 1.021 31.387 30.300 0.110 0.000 1.440 14 R HN 0.520 nan 8.270 nan 0.000 0.532 15 E N 2.486 122.659 120.200 -0.044 0.000 2.259 15 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 15 E C -2.406 174.087 176.600 -0.179 0.000 1.037 15 E CA -2.102 54.266 56.400 -0.053 0.000 0.854 15 E CB 0.547 30.258 29.700 0.019 0.000 1.051 15 E HN -0.203 nan 8.360 nan 0.000 0.409 16 P HA -0.140 nan 4.420 nan 0.000 0.272 16 P C -0.727 176.055 177.300 -0.864 0.000 1.225 16 P CA 0.462 63.147 63.100 -0.692 0.000 0.800 16 P CB 0.337 31.430 31.700 -1.011 0.000 0.894 17 R N -0.647 119.351 120.500 -0.836 0.000 2.739 17 R HA 0.452 4.792 4.340 -0.000 0.000 0.266 17 R C -1.625 174.572 176.300 -0.172 0.000 1.044 17 R CA -0.819 55.052 56.100 -0.381 0.000 0.885 17 R CB 0.346 30.556 30.300 -0.149 0.000 1.260 17 R HN 0.193 nan 8.270 nan 0.000 0.477 18 I N 1.504 122.114 120.570 0.066 0.000 2.395 18 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 18 I C -0.132 175.999 176.117 0.024 0.000 1.023 18 I CA -0.147 61.207 61.300 0.090 0.000 1.350 18 I CB 1.511 39.618 38.000 0.178 0.000 1.409 18 I HN 0.624 nan 8.210 nan 0.000 0.507 19 E N 8.729 128.922 120.200 -0.012 0.000 2.325 19 E HA 0.251 4.601 4.350 -0.000 0.000 0.248 19 E C -1.201 175.387 176.600 -0.020 0.000 0.912 19 E CA -0.712 55.677 56.400 -0.019 0.000 0.782 19 E CB 0.894 30.561 29.700 -0.054 0.000 1.264 19 E HN 0.606 nan 8.360 nan 0.000 0.417 20 K N -0.238 120.155 120.400 -0.012 0.000 7.484 20 K HA -0.132 4.187 4.320 -0.000 0.000 0.590 20 K C -1.848 174.715 176.600 -0.063 0.000 2.588 20 K CA 0.361 56.626 56.287 -0.037 0.000 2.018 20 K CB -1.010 31.468 32.500 -0.037 0.000 2.133 20 K HN 0.148 nan 8.250 nan 0.000 0.239 21 V N 3.226 123.081 119.914 -0.098 0.000 2.447 21 V HA 0.313 4.433 4.120 -0.000 0.000 0.292 21 V C -0.308 175.659 176.094 -0.212 0.000 1.021 21 V CA -0.923 61.291 62.300 -0.143 0.000 0.850 21 V CB 1.765 33.522 31.823 -0.110 0.000 1.005 21 V HN 0.541 nan 8.190 nan 0.000 0.426 22 V N 5.882 125.678 119.914 -0.196 0.000 2.385 22 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 22 V C 0.213 176.183 176.094 -0.206 0.000 1.043 22 V CA -0.457 61.732 62.300 -0.186 0.000 0.906 22 V CB 1.636 33.376 31.823 -0.139 0.000 0.995 22 V HN 0.743 nan 8.190 nan 0.000 0.467 23 V N 3.719 123.494 119.914 -0.231 0.000 2.294 23 V HA 0.599 4.719 4.120 -0.000 0.000 0.272 23 V C -0.260 175.787 176.094 -0.079 0.000 1.027 23 V CA -0.279 61.898 62.300 -0.206 0.000 0.823 23 V CB 0.871 32.486 31.823 -0.347 0.000 1.030 23 V HN 0.984 nan 8.190 nan 0.000 0.457 24 H N 6.219 125.201 119.070 -0.146 0.000 2.637 24 H HA 0.638 5.194 4.556 -0.000 0.000 0.363 24 H C -1.627 173.647 175.328 -0.089 0.000 1.131 24 H CA -1.485 54.498 56.048 -0.109 0.000 1.183 24 H CB 2.327 32.028 29.762 -0.103 0.000 1.637 24 H HN 0.680 nan 8.280 nan 0.000 0.531 25 M N 3.664 122.815 119.600 -0.749 0.000 2.060 25 M HA 0.237 4.717 4.480 -0.000 0.000 0.342 25 M C 0.538 176.392 176.300 -0.744 0.000 1.031 25 M CA -0.737 54.165 55.300 -0.662 0.000 0.981 25 M CB 1.578 34.005 32.600 -0.287 0.000 1.376 25 M HN 0.829 nan 8.290 nan 0.000 0.397 26 G N 5.046 113.341 108.800 -0.842 0.000 2.778 26 G HA2 0.363 4.323 3.960 -0.000 0.000 0.287 26 G HA3 0.363 4.323 3.960 -0.000 0.000 0.287 26 G C 0.243 175.057 174.900 -0.145 0.000 0.747 26 G CA -0.263 44.720 45.100 -0.195 0.000 1.961 26 G HN 0.653 nan 8.290 nan 0.000 0.539 27 I N 0.497 120.962 120.570 -0.175 0.000 3.468 27 I HA 0.375 4.545 4.170 -0.000 0.000 0.276 27 I C 1.558 177.503 176.117 -0.287 0.000 1.182 27 I CA -0.438 60.718 61.300 -0.241 0.000 0.881 27 I CB 0.943 38.783 38.000 -0.266 0.000 1.609 27 I HN 0.299 nan 8.210 nan 0.000 0.780 28 G N -0.153 108.312 108.800 -0.559 0.000 3.993 28 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 28 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 28 G C -0.445 174.236 174.900 -0.366 0.000 1.043 28 G CA 0.079 44.950 45.100 -0.382 0.000 0.839 28 G HN 0.846 nan 8.290 nan 0.000 0.516 36 N N 0.607 119.318 118.700 0.018 0.000 2.405 36 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 36 N C 1.454 176.965 175.510 0.002 0.000 1.021 36 N CA 2.100 55.155 53.050 0.008 0.000 0.891 36 N CB -0.628 37.866 38.487 0.010 0.000 0.955 36 N HN 1.082 nan 8.380 nan 0.000 0.443 37 A N 0.931 123.750 122.820 -0.001 0.000 2.015 37 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 37 A C 2.115 179.688 177.584 -0.019 0.000 1.163 37 A CA 1.048 53.076 52.037 -0.015 0.000 0.646 37 A CB -0.522 18.459 19.000 -0.033 0.000 0.806 37 A HN 0.429 nan 8.150 nan 0.000 0.448 38 E N 0.417 120.607 120.200 -0.016 0.000 2.086 38 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 38 E C 1.395 177.989 176.600 -0.011 0.000 1.012 38 E CA 1.388 57.778 56.400 -0.017 0.000 0.812 38 E CB -0.330 29.363 29.700 -0.012 0.000 0.743 38 E HN 0.621 nan 8.360 nan 0.000 0.453 39 D N 0.934 121.330 120.400 -0.006 0.000 2.160 39 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 39 D C 2.236 178.537 176.300 0.003 0.000 1.003 39 D CA 1.903 55.902 54.000 -0.001 0.000 0.846 39 D CB -0.576 40.224 40.800 0.000 0.000 0.949 39 D HN 0.401 nan 8.370 nan 0.000 0.446 40 I N -1.176 119.396 120.570 0.003 0.000 2.226 40 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 40 I C 2.607 178.735 176.117 0.018 0.000 1.100 40 I CA 1.111 62.417 61.300 0.010 0.000 1.374 40 I CB -0.648 37.356 38.000 0.007 0.000 1.057 40 I HN -0.062 nan 8.210 nan 0.000 0.413 41 L N 1.670 122.895 121.223 0.004 0.000 2.042 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 41 L C 2.919 179.793 176.870 0.007 0.000 1.076 41 L CA 1.735 56.575 54.840 0.000 0.000 0.749 41 L CB -1.197 40.843 42.059 -0.031 0.000 0.893 41 L HN 0.457 nan 8.230 nan 0.000 0.432 42 G N -0.424 108.377 108.800 0.001 0.000 2.469 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 42 G C 1.411 176.323 174.900 0.021 0.000 1.136 42 G CA 0.861 45.963 45.100 0.004 0.000 0.759 42 G HN 0.463 nan 8.290 nan 0.000 0.562 43 E N -0.290 119.928 120.200 0.030 0.000 2.060 43 E HA 0.102 4.452 4.350 -0.000 0.000 0.189 43 E C 2.359 179.001 176.600 0.071 0.000 0.974 43 E CA 0.175 56.598 56.400 0.039 0.000 0.808 43 E CB -0.142 29.576 29.700 0.029 0.000 0.768 43 E HN 0.401 nan 8.360 nan 0.000 0.453 44 I N 1.752 122.379 120.570 0.095 0.000 2.530 44 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 44 I C 2.036 178.343 176.117 0.316 0.000 1.179 44 I CA 1.633 63.040 61.300 0.177 0.000 1.440 44 I CB -0.005 38.125 38.000 0.217 0.000 1.087 44 I HN 0.271 nan 8.210 nan 0.000 0.440 45 T N -3.743 110.923 114.554 0.186 0.000 3.151 45 T HA 0.376 4.726 4.350 -0.000 0.000 0.239 45 T C 1.384 176.135 174.700 0.085 0.000 0.979 45 T CA 0.562 62.743 62.100 0.135 0.000 1.194 45 T CB 0.643 69.465 68.868 -0.077 0.000 0.982 45 T HN 0.337 nan 8.240 nan 0.000 0.428 46 G N 1.577 110.402 108.800 0.042 0.000 2.173 46 G HA2 0.006 3.966 3.960 -0.000 0.000 0.142 46 G HA3 0.006 3.966 3.960 -0.000 0.000 0.142 46 G C -0.247 174.657 174.900 0.007 0.000 1.019 46 G CA 0.054 45.171 45.100 0.029 0.000 0.699 46 G HN 1.035 nan 8.290 nan 0.000 0.495 47 Q N -0.565 119.230 119.800 -0.008 0.000 2.472 47 Q HA 0.719 5.059 4.340 -0.000 0.000 0.281 47 Q C -0.069 175.918 176.000 -0.022 0.000 0.997 47 Q CA -1.286 54.508 55.803 -0.015 0.000 0.828 47 Q CB 0.836 29.561 28.738 -0.022 0.000 1.443 47 Q HN 0.182 nan 8.270 nan 0.000 0.390 48 M N 2.069 121.658 119.600 -0.018 0.000 2.240 48 M HA 0.111 4.591 4.480 -0.000 0.000 0.346 48 M C -2.021 174.263 176.300 -0.026 0.000 1.236 48 M CA -0.505 54.783 55.300 -0.019 0.000 0.986 48 M CB -0.349 32.242 32.600 -0.015 0.000 1.786 48 M HN 0.520 nan 8.290 nan 0.000 0.457 49 P HA 0.491 nan 4.420 nan 0.000 0.284 49 P C -1.168 176.119 177.300 -0.022 0.000 1.292 49 P CA -0.653 62.430 63.100 -0.028 0.000 0.800 49 P CB 0.905 32.589 31.700 -0.026 0.000 1.188 50 V N 0.650 120.552 119.914 -0.019 0.000 2.789 50 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 50 V C 0.065 176.155 176.094 -0.006 0.000 1.073 50 V CA -0.940 61.352 62.300 -0.015 0.000 0.921 50 V CB 2.094 33.906 31.823 -0.019 0.000 1.009 50 V HN 0.438 nan 8.190 nan 0.000 0.426 51 R N 1.901 122.397 120.500 -0.007 0.000 2.734 51 R HA 0.294 4.634 4.340 -0.000 0.000 0.266 51 R C -0.257 176.044 176.300 0.002 0.000 1.044 51 R CA 0.003 56.102 56.100 -0.002 0.000 1.128 51 R CB 0.219 30.516 30.300 -0.006 0.000 1.010 51 R HN 0.657 nan 8.270 nan 0.000 0.461 52 T N 3.790 118.349 114.554 0.009 0.000 3.060 52 T HA 0.224 4.574 4.350 -0.000 0.000 0.367 52 T C 0.113 174.814 174.700 0.001 0.000 1.229 52 T CA -0.599 61.508 62.100 0.011 0.000 1.104 52 T CB 0.695 69.592 68.868 0.049 0.000 1.083 52 T HN 0.217 nan 8.240 nan 0.000 0.524 53 K N 1.608 122.003 120.400 -0.007 0.000 2.149 53 K HA 0.688 5.008 4.320 -0.000 0.000 0.245 53 K C 0.242 176.836 176.600 -0.009 0.000 1.024 53 K CA -0.515 55.767 56.287 -0.008 0.000 0.899 53 K CB 0.611 33.105 32.500 -0.010 0.000 1.038 53 K HN 0.564 nan 8.250 nan 0.000 0.496 54 A N 1.362 124.177 122.820 -0.007 0.000 2.387 54 A HA 0.533 4.853 4.320 -0.000 0.000 0.303 54 A C -1.065 176.516 177.584 -0.005 0.000 1.145 54 A CA -0.779 51.254 52.037 -0.007 0.000 0.801 54 A CB 1.124 20.123 19.000 -0.002 0.000 1.342 54 A HN 0.605 nan 8.150 nan 0.000 0.440 55 K N 0.635 121.032 120.400 -0.004 0.000 2.259 55 K HA 0.710 5.030 4.320 -0.000 0.000 0.249 55 K C -1.035 175.567 176.600 0.004 0.000 0.942 55 K CA -0.690 55.596 56.287 -0.002 0.000 0.816 55 K CB 1.744 34.240 32.500 -0.006 0.000 1.155 55 K HN 0.780 nan 8.250 nan 0.000 0.428 56 R N -0.150 120.354 120.500 0.007 0.000 0.993 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.431 56 R C -1.061 175.251 176.300 0.020 0.000 1.365 56 R CA 0.281 56.388 56.100 0.012 0.000 1.251 56 R CB -0.939 29.366 30.300 0.010 0.000 3.538 56 R HN 0.664 nan 8.270 nan 0.000 0.512 57 T N 2.739 117.308 114.554 0.024 0.000 2.771 57 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 57 T C -0.085 174.638 174.700 0.038 0.000 0.954 57 T CA -0.491 61.631 62.100 0.036 0.000 1.045 57 T CB 1.160 70.050 68.868 0.037 0.000 0.917 57 T HN 0.283 nan 8.240 nan 0.000 0.484 58 V N 2.057 122.002 119.914 0.052 0.000 3.130 58 V HA 0.549 4.668 4.120 -0.000 0.000 0.310 58 V C 1.502 177.636 176.094 0.067 0.000 1.158 58 V CA -0.770 61.559 62.300 0.048 0.000 1.029 58 V CB 2.022 33.868 31.823 0.039 0.000 1.057 58 V HN 0.889 nan 8.190 nan 0.000 0.436 59 G N 0.639 109.467 108.800 0.046 0.000 2.469 59 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 59 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 59 G C 0.655 175.597 174.900 0.071 0.000 1.136 59 G CA 0.977 46.100 45.100 0.039 0.000 0.759 59 G HN 0.940 nan 8.290 nan 0.000 0.562 60 E N 0.078 120.329 120.200 0.085 0.000 3.187 60 E HA 0.097 4.447 4.350 -0.000 0.000 0.297 60 E C 0.206 176.936 176.600 0.216 0.000 1.515 60 E CA -0.718 55.752 56.400 0.118 0.000 1.641 60 E CB -1.301 28.448 29.700 0.082 0.000 1.314 60 E HN 0.441 nan 8.360 nan 0.000 0.462 61 F N 1.243 121.207 119.950 0.023 0.000 3.021 61 F HA -0.282 4.245 4.527 -0.000 0.000 0.256 61 F C -0.199 175.618 175.800 0.029 0.000 0.976 61 F CA 0.377 58.392 58.000 0.024 0.000 0.861 61 F CB -0.286 38.730 39.000 0.027 0.000 0.778 61 F HN 0.329 nan 8.300 nan 0.000 0.765 62 D N 1.572 122.108 120.400 0.226 0.000 2.551 62 D HA 0.243 4.883 4.640 -0.000 0.000 0.294 62 D C 0.848 177.207 176.300 0.099 0.000 1.201 62 D CA -0.287 53.777 54.000 0.107 0.000 0.941 62 D CB -0.169 40.673 40.800 0.071 0.000 0.995 62 D HN 0.425 nan 8.370 nan 0.000 0.502 63 I N -1.188 119.453 120.570 0.119 0.000 3.265 63 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 63 I C 1.137 177.286 176.117 0.053 0.000 1.207 63 I CA -0.512 60.844 61.300 0.094 0.000 1.449 63 I CB -0.008 38.069 38.000 0.128 0.000 1.121 63 I HN -0.060 nan 8.210 nan 0.000 0.442 64 R N 2.933 123.454 120.500 0.035 0.000 2.480 64 R HA -0.093 4.247 4.340 -0.000 0.000 0.303 64 R C 1.179 177.485 176.300 0.010 0.000 0.985 64 R CA 0.443 56.550 56.100 0.012 0.000 1.051 64 R CB 0.579 30.871 30.300 -0.013 0.000 0.935 64 R HN 0.483 nan 8.270 nan 0.000 0.410 65 E N 3.221 123.427 120.200 0.009 0.000 2.004 65 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 65 E C 0.289 176.889 176.600 -0.000 0.000 0.987 65 E CA 1.018 57.421 56.400 0.006 0.000 0.822 65 E CB -0.226 29.477 29.700 0.005 0.000 0.779 65 E HN 0.760 nan 8.360 nan 0.000 0.458 66 G N 1.384 110.183 108.800 -0.002 0.000 2.372 66 G HA2 0.312 4.272 3.960 -0.000 0.000 0.286 66 G HA3 0.312 4.272 3.960 -0.000 0.000 0.286 66 G C -1.279 173.617 174.900 -0.007 0.000 1.153 66 G CA 0.159 45.256 45.100 -0.005 0.000 0.985 66 G HN 0.449 nan 8.290 nan 0.000 0.429 67 D N 1.507 121.902 120.400 -0.008 0.000 2.711 67 D HA 0.223 4.863 4.640 -0.000 0.000 0.204 67 D C -3.273 173.023 176.300 -0.007 0.000 1.257 67 D CA -1.691 52.304 54.000 -0.010 0.000 0.808 67 D CB 0.950 41.743 40.800 -0.013 0.000 1.780 67 D HN 0.084 nan 8.370 nan 0.000 0.537 68 P HA 0.281 nan 4.420 nan 0.000 0.263 68 P C 0.124 177.423 177.300 -0.001 0.000 1.195 68 P CA -0.021 63.078 63.100 -0.002 0.000 0.762 68 P CB 0.485 32.185 31.700 0.001 0.000 0.799 69 I N 2.654 123.219 120.570 -0.008 0.000 3.336 69 I HA 0.406 4.575 4.170 -0.000 0.000 0.323 69 I C 0.560 176.657 176.117 -0.033 0.000 1.520 69 I CA -0.170 61.111 61.300 -0.031 0.000 0.959 69 I CB 0.536 38.521 38.000 -0.025 0.000 1.463 69 I HN 0.552 nan 8.210 nan 0.000 0.571 70 G N 1.456 110.242 108.800 -0.022 0.000 2.347 70 G HA2 0.444 4.404 3.960 -0.000 0.000 0.477 70 G HA3 0.444 4.404 3.960 -0.000 0.000 0.477 70 G C -1.713 173.197 174.900 0.017 0.000 1.349 70 G CA -0.169 44.916 45.100 -0.024 0.000 1.000 70 G HN 0.396 nan 8.290 nan 0.000 0.605 71 A N -0.213 122.612 122.820 0.009 0.000 2.530 71 A HA 1.063 5.383 4.320 -0.000 0.000 0.288 71 A C -0.255 177.367 177.584 0.064 0.000 1.172 71 A CA 0.304 52.356 52.037 0.025 0.000 0.733 71 A CB 2.131 21.123 19.000 -0.013 0.000 1.320 71 A HN 1.937 nan 8.150 nan 0.000 0.419 72 K N -0.927 119.494 120.400 0.036 0.000 2.555 72 K HA 0.779 5.099 4.320 -0.000 0.000 0.279 72 K C -2.030 174.550 176.600 -0.034 0.000 0.986 72 K CA -0.737 55.568 56.287 0.029 0.000 0.880 72 K CB 2.074 34.593 32.500 0.032 0.000 1.474 72 K HN 0.657 nan 8.250 nan 0.000 0.433 73 V N 0.988 120.858 119.914 -0.072 0.000 2.711 73 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 73 V C -0.979 175.033 176.094 -0.136 0.000 1.097 73 V CA -0.714 61.523 62.300 -0.104 0.000 0.906 73 V CB 1.845 33.588 31.823 -0.134 0.000 1.015 73 V HN 0.951 nan 8.190 nan 0.000 0.427 74 T N 3.056 117.546 114.554 -0.108 0.000 2.801 74 T HA 0.761 5.111 4.350 -0.000 0.000 0.306 74 T C -0.592 174.049 174.700 -0.099 0.000 1.020 74 T CA -0.452 61.585 62.100 -0.104 0.000 0.948 74 T CB 0.399 69.225 68.868 -0.070 0.000 0.962 74 T HN 0.379 nan 8.240 nan 0.000 0.465 75 L N 3.553 124.699 121.223 -0.129 0.000 2.307 75 L HA 0.652 4.992 4.340 -0.000 0.000 0.282 75 L C 0.725 177.561 176.870 -0.056 0.000 1.051 75 L CA -0.930 53.849 54.840 -0.102 0.000 0.804 75 L CB 1.196 43.160 42.059 -0.157 0.000 1.197 75 L HN 0.497 nan 8.230 nan 0.000 0.431 76 R N 1.824 122.308 120.500 -0.027 0.000 2.744 76 R HA 0.428 4.768 4.340 -0.000 0.000 0.279 76 R C -0.795 175.512 176.300 0.011 0.000 0.977 76 R CA -0.815 55.283 56.100 -0.004 0.000 0.906 76 R CB 1.973 32.272 30.300 -0.002 0.000 1.197 76 R HN 0.738 nan 8.270 nan 0.000 0.463 77 D N 0.947 121.361 120.400 0.024 0.000 3.798 77 D HA -0.269 4.370 4.640 -0.000 0.000 0.150 77 D C 0.908 177.232 176.300 0.039 0.000 0.953 77 D CA 1.698 55.717 54.000 0.032 0.000 1.089 77 D CB -0.263 40.552 40.800 0.024 0.000 0.535 77 D HN 0.714 nan 8.370 nan 0.000 0.563 78 E N 0.235 120.455 120.200 0.033 0.000 2.038 78 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 78 E C 2.235 178.862 176.600 0.045 0.000 1.000 78 E CA 1.435 57.856 56.400 0.035 0.000 0.803 78 E CB -0.189 29.527 29.700 0.026 0.000 0.750 78 E HN 0.367 nan 8.360 nan 0.000 0.448 79 M N 0.461 120.083 119.600 0.038 0.000 2.146 79 M HA -0.253 4.227 4.480 -0.000 0.000 0.256 79 M C 2.384 178.727 176.300 0.072 0.000 1.075 79 M CA 1.602 56.928 55.300 0.044 0.000 1.082 79 M CB -1.126 31.483 32.600 0.014 0.000 1.355 79 M HN 0.159 nan 8.290 nan 0.000 0.402 80 A N -0.062 122.795 122.820 0.060 0.000 1.854 80 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 80 A C 2.078 179.756 177.584 0.156 0.000 1.192 80 A CA 1.373 53.463 52.037 0.088 0.000 0.611 80 A CB -0.543 18.491 19.000 0.057 0.000 0.832 80 A HN 0.550 nan 8.150 nan 0.000 0.442 81 E N 0.107 120.369 120.200 0.104 0.000 2.012 81 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 81 E C 1.809 178.454 176.600 0.075 0.000 1.007 81 E CA 1.386 57.831 56.400 0.076 0.000 0.816 81 E CB -0.372 29.347 29.700 0.031 0.000 0.762 81 E HN 0.671 nan 8.360 nan 0.000 0.451 82 E N -0.255 119.984 120.200 0.066 0.000 2.394 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 82 E C 1.611 178.270 176.600 0.099 0.000 1.029 82 E CA 0.797 57.230 56.400 0.054 0.000 0.855 82 E CB -0.157 29.576 29.700 0.054 0.000 0.770 82 E HN 0.247 nan 8.360 nan 0.000 0.527 83 F N 0.183 120.136 119.950 0.004 0.000 2.343 83 F HA 0.095 4.622 4.527 -0.000 0.000 0.286 83 F C 1.838 177.661 175.800 0.039 0.000 1.057 83 F CA 0.308 58.318 58.000 0.017 0.000 1.365 83 F CB 0.004 39.012 39.000 0.014 0.000 1.114 83 F HN -0.151 nan 8.300 nan 0.000 0.545 84 L N 0.564 121.916 121.223 0.214 0.000 2.127 84 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 84 L C 1.823 178.681 176.870 -0.020 0.000 1.089 84 L CA 1.228 56.151 54.840 0.138 0.000 0.757 84 L CB -0.725 41.450 42.059 0.194 0.000 0.899 84 L HN 0.269 nan 8.230 nan 0.000 0.434 85 Q N -0.562 119.198 119.800 -0.066 0.000 2.576 85 Q HA -0.104 4.236 4.340 -0.000 0.000 0.219 85 Q C 1.087 177.018 176.000 -0.116 0.000 0.976 85 Q CA 1.277 57.009 55.803 -0.118 0.000 0.977 85 Q CB -0.101 28.559 28.738 -0.130 0.000 0.988 85 Q HN 0.682 nan 8.270 nan 0.000 0.555 86 T N -6.737 107.725 114.554 -0.152 0.000 3.245 86 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 86 T C 1.563 176.160 174.700 -0.171 0.000 0.842 86 T CA 0.215 62.218 62.100 -0.162 0.000 0.858 86 T CB -0.325 68.417 68.868 -0.209 0.000 1.262 86 T HN 0.129 nan 8.240 nan 0.000 0.587 87 A N 2.618 125.296 122.820 -0.236 0.000 1.821 87 A HA 0.269 4.589 4.320 -0.000 0.000 0.215 87 A C 2.168 179.803 177.584 0.084 0.000 1.214 87 A CA 1.517 53.523 52.037 -0.052 0.000 0.608 87 A CB -1.219 17.822 19.000 0.067 0.000 0.862 87 A HN 0.409 nan 8.150 nan 0.000 0.448 88 L N -0.233 121.009 121.223 0.032 0.000 2.011 88 L HA -0.247 4.093 4.340 -0.000 0.000 0.225 88 L C -0.219 176.569 176.870 -0.137 0.000 1.084 88 L CA 2.376 57.127 54.840 -0.147 0.000 0.791 88 L CB -1.993 40.038 42.059 -0.047 0.000 0.898 88 L HN 0.250 nan 8.230 nan 0.000 0.440 89 P HA -0.207 nan 4.420 nan 0.000 0.217 89 P C 1.678 178.955 177.300 -0.039 0.000 1.151 89 P CA 1.492 64.566 63.100 -0.043 0.000 0.849 89 P CB -0.049 31.634 31.700 -0.027 0.000 0.787 90 L N -2.884 118.327 121.223 -0.020 0.000 2.610 90 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 90 L C 1.118 178.005 176.870 0.029 0.000 1.149 90 L CA -0.226 54.626 54.840 0.019 0.000 0.872 90 L CB -0.662 41.431 42.059 0.057 0.000 0.992 90 L HN -0.062 nan 8.230 nan 0.000 0.447 91 A N -0.165 122.615 122.820 -0.066 0.000 2.354 91 A HA 0.577 4.897 4.320 -0.000 0.000 0.321 91 A C 0.281 177.801 177.584 -0.105 0.000 1.125 91 A CA -0.524 51.448 52.037 -0.108 0.000 0.799 91 A CB 1.375 20.095 19.000 -0.466 0.000 1.293 91 A HN 0.205 nan 8.150 nan 0.000 0.452 92 E N 0.700 120.867 120.200 -0.055 0.000 2.419 92 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 92 E C -0.051 176.531 176.600 -0.030 0.000 0.920 92 E CA -0.495 55.882 56.400 -0.038 0.000 1.085 92 E CB -0.389 29.307 29.700 -0.007 0.000 1.084 92 E HN 0.580 nan 8.360 nan 0.000 0.490 93 L N 1.422 122.650 121.223 0.008 0.000 2.685 93 L HA -0.111 4.229 4.340 -0.000 0.000 0.339 93 L C 0.158 177.066 176.870 0.063 0.000 1.305 93 L CA 0.694 55.562 54.840 0.047 0.000 0.835 93 L CB -0.173 41.939 42.059 0.088 0.000 1.035 93 L HN 0.398 nan 8.230 nan 0.000 0.585 94 A N 0.043 122.942 122.820 0.131 0.000 2.490 94 A HA 0.583 4.903 4.320 -0.000 0.000 0.292 94 A C -0.336 177.375 177.584 0.212 0.000 1.047 94 A CA -0.204 51.979 52.037 0.243 0.000 0.632 94 A CB 0.456 19.498 19.000 0.071 0.000 1.323 94 A HN 1.130 nan 8.150 nan 0.000 0.448 95 T N -1.544 113.109 114.554 0.165 0.000 0.541 95 T HA 0.241 4.591 4.350 -0.000 0.000 0.774 95 T C 1.351 176.166 174.700 0.192 0.000 0.992 95 T CA 1.726 63.873 62.100 0.078 0.000 4.077 95 T CB -1.913 66.946 68.868 -0.015 0.000 2.303 95 T HN 3.059 nan 8.240 nan 0.000 0.398 96 S N 0.046 115.836 115.700 0.150 0.000 1.980 96 S HA -0.492 3.978 4.470 -0.000 0.000 0.219 96 S C 1.205 175.921 174.600 0.194 0.000 1.055 96 S CA 2.266 60.550 58.200 0.140 0.000 1.668 96 S CB -1.828 61.430 63.200 0.096 0.000 2.236 96 S HN 1.701 nan 8.310 nan 0.000 0.569 97 Q N 0.629 120.578 119.800 0.248 0.000 2.291 97 Q HA 0.421 4.761 4.340 -0.000 0.000 0.211 97 Q C -0.722 175.397 176.000 0.199 0.000 0.925 97 Q CA -0.133 55.794 55.803 0.207 0.000 0.949 97 Q CB -0.128 28.718 28.738 0.179 0.000 1.015 97 Q HN 0.664 nan 8.270 nan 0.000 0.477 98 F N -0.484 119.536 119.950 0.116 0.000 2.538 98 F HA 0.286 4.813 4.527 -0.000 0.000 0.325 98 F C 0.343 176.211 175.800 0.114 0.000 1.066 98 F CA -1.137 56.950 58.000 0.144 0.000 0.946 98 F CB 1.457 40.509 39.000 0.086 0.000 1.199 98 F HN -0.052 nan 8.300 nan 0.000 0.473 99 D N 0.552 121.116 120.400 0.273 0.000 2.360 99 D HA 0.096 4.736 4.640 -0.000 0.000 0.242 99 D C 0.175 176.576 176.300 0.168 0.000 1.184 99 D CA 0.289 54.392 54.000 0.171 0.000 0.930 99 D CB 0.815 41.693 40.800 0.129 0.000 1.161 99 D HN 0.465 nan 8.370 nan 0.000 0.447 100 D N -0.480 119.986 120.400 0.109 0.000 2.355 100 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 100 D C 0.633 176.980 176.300 0.079 0.000 1.004 100 D CA 0.677 54.730 54.000 0.088 0.000 0.880 100 D CB 0.255 41.093 40.800 0.064 0.000 0.911 100 D HN 0.224 nan 8.370 nan 0.000 0.528 101 T N -0.987 113.617 114.554 0.084 0.000 3.134 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 101 T C 1.343 176.089 174.700 0.078 0.000 1.027 101 T CA 0.123 62.260 62.100 0.062 0.000 0.913 101 T CB 0.735 69.628 68.868 0.043 0.000 1.046 101 T HN 0.222 nan 8.240 nan 0.000 0.553 102 G N 2.159 111.047 108.800 0.148 0.000 2.171 102 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 102 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 102 G C -0.257 174.825 174.900 0.303 0.000 1.039 102 G CA -0.371 44.866 45.100 0.228 0.000 0.759 102 G HN 0.585 nan 8.290 nan 0.000 0.501 103 N N -0.911 117.941 118.700 0.254 0.000 2.525 103 N HA 0.899 5.639 4.740 -0.000 0.000 0.288 103 N C -0.500 175.110 175.510 0.167 0.000 1.242 103 N CA -0.574 52.588 53.050 0.186 0.000 0.905 103 N CB 1.332 39.838 38.487 0.032 0.000 1.258 103 N HN 0.615 nan 8.380 nan 0.000 0.551 104 F N -2.510 117.304 119.950 -0.226 0.000 2.708 104 F HA 0.574 5.101 4.527 -0.000 0.000 0.309 104 F C -1.318 174.393 175.800 -0.147 0.000 1.120 104 F CA -0.929 56.829 58.000 -0.403 0.000 0.978 104 F CB 1.418 39.704 39.000 -1.190 0.000 1.283 104 F HN 0.290 nan 8.300 nan 0.000 0.439 105 S N 2.962 118.599 115.700 -0.106 0.000 2.532 105 S HA 0.857 5.327 4.470 -0.000 0.000 0.299 105 S C -1.251 173.410 174.600 0.101 0.000 1.105 105 S CA -0.544 57.585 58.200 -0.118 0.000 1.018 105 S CB 0.843 63.971 63.200 -0.120 0.000 1.021 105 S HN 0.899 nan 8.310 nan 0.000 0.483 106 F N 1.871 121.804 119.950 -0.029 0.000 2.629 106 F HA 0.987 5.514 4.527 -0.000 0.000 0.316 106 F C 0.225 176.046 175.800 0.035 0.000 1.081 106 F CA -0.200 57.825 58.000 0.041 0.000 0.954 106 F CB 0.853 39.917 39.000 0.107 0.000 1.337 106 F HN 1.000 nan 8.300 nan 0.000 0.474 129 D N 3.874 124.204 120.400 -0.115 0.000 2.229 129 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 129 D C -0.837 175.329 176.300 -0.223 0.000 1.027 129 D CA -0.212 53.706 54.000 -0.137 0.000 0.923 129 D CB 3.017 43.804 40.800 -0.021 0.000 1.174 129 D HN 0.239 nan 8.370 nan 0.000 0.443 130 V N 1.719 121.373 119.914 -0.434 0.000 2.559 130 V HA 0.198 4.318 4.120 -0.000 0.000 0.289 130 V C -0.332 175.391 176.094 -0.619 0.000 1.036 130 V CA -0.605 61.374 62.300 -0.536 0.000 0.887 130 V CB 1.835 33.232 31.823 -0.709 0.000 1.022 130 V HN 0.588 nan 8.190 nan 0.000 0.442 131 T N 2.986 117.310 114.554 -0.383 0.000 2.929 131 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 131 T C -0.392 174.089 174.700 -0.364 0.000 1.014 131 T CA -0.752 61.126 62.100 -0.369 0.000 1.051 131 T CB 2.258 70.978 68.868 -0.247 0.000 1.028 131 T HN 0.281 nan 8.240 nan 0.000 0.485 132 V N 2.542 122.148 119.914 -0.513 0.000 2.419 132 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 132 V C -0.073 175.879 176.094 -0.238 0.000 1.017 132 V CA -0.975 61.087 62.300 -0.395 0.000 0.844 132 V CB 1.068 32.531 31.823 -0.599 0.000 1.011 132 V HN 0.953 nan 8.190 nan 0.000 0.429 133 N N 4.845 123.470 118.700 -0.125 0.000 2.422 133 N HA 0.613 5.353 4.740 -0.000 0.000 0.264 133 N C -1.113 174.363 175.510 -0.058 0.000 1.063 133 N CA -0.501 52.498 53.050 -0.085 0.000 0.959 133 N CB 0.853 39.288 38.487 -0.086 0.000 1.087 133 N HN 0.575 nan 8.380 nan 0.000 0.483 134 L N 3.411 124.607 121.223 -0.045 0.000 2.346 134 L HA 0.757 5.097 4.340 -0.000 0.000 0.274 134 L C -0.438 176.317 176.870 -0.193 0.000 1.007 134 L CA -0.816 53.986 54.840 -0.063 0.000 0.818 134 L CB 1.872 43.974 42.059 0.071 0.000 1.284 134 L HN 0.306 nan 8.230 nan 0.000 0.424 135 V N 2.027 121.782 119.914 -0.265 0.000 3.301 135 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 135 V C -1.475 174.450 176.094 -0.283 0.000 1.549 135 V CA -0.778 61.322 62.300 -0.334 0.000 1.061 135 V CB 2.903 34.355 31.823 -0.619 0.000 1.154 135 V HN 0.857 nan 8.190 nan 0.000 0.466 136 R N 2.722 123.072 120.500 -0.251 0.000 2.536 136 R HA 0.533 4.873 4.340 -0.000 0.000 0.279 136 R C -2.129 174.141 176.300 -0.050 0.000 1.001 136 R CA -1.463 54.513 56.100 -0.206 0.000 1.027 136 R CB 0.355 30.445 30.300 -0.351 0.000 1.096 136 R HN 0.439 nan 8.270 nan 0.000 0.502 137 P HA -0.282 nan 4.420 nan 0.000 0.229 137 P C 0.883 178.260 177.300 0.127 0.000 1.152 137 P CA 2.253 65.386 63.100 0.055 0.000 0.915 137 P CB -0.074 31.648 31.700 0.038 0.000 0.784 138 G N -3.125 105.813 108.800 0.230 0.000 3.496 138 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.273 138 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.273 138 G C 0.757 175.791 174.900 0.224 0.000 1.279 138 G CA -0.266 44.949 45.100 0.192 0.000 1.041 138 G HN 0.187 nan 8.290 nan 0.000 0.539 139 Y N 1.110 121.451 120.300 0.068 0.000 2.293 139 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 139 Y C 2.654 178.569 175.900 0.025 0.000 1.137 139 Y CA 1.106 59.233 58.100 0.046 0.000 1.202 139 Y CB -0.018 38.455 38.460 0.021 0.000 0.990 139 Y HN 0.322 nan 8.280 nan 0.000 0.537 140 R N -0.256 120.280 120.500 0.059 0.000 2.170 140 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 140 R C 1.853 178.096 176.300 -0.095 0.000 1.145 140 R CA 1.669 57.744 56.100 -0.042 0.000 0.984 140 R CB -0.580 29.721 30.300 0.003 0.000 0.869 140 R HN 0.305 nan 8.270 nan 0.000 0.455 141 V N 0.963 120.841 119.914 -0.061 0.000 2.380 141 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 141 V C 2.279 178.304 176.094 -0.116 0.000 1.063 141 V CA 2.113 64.374 62.300 -0.066 0.000 1.055 141 V CB -0.627 31.176 31.823 -0.035 0.000 0.657 141 V HN 0.584 nan 8.190 nan 0.000 0.455 142 A N -1.814 120.878 122.820 -0.214 0.000 2.275 142 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 142 A C 1.899 179.303 177.584 -0.300 0.000 1.201 142 A CA 0.384 52.263 52.037 -0.264 0.000 0.843 142 A CB -0.002 18.794 19.000 -0.340 0.000 0.873 142 A HN 0.366 nan 8.150 nan 0.000 0.492 143 K N 0.115 120.343 120.400 -0.288 0.000 2.402 143 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 143 K C 0.650 177.181 176.600 -0.115 0.000 1.077 143 K CA 0.054 56.214 56.287 -0.212 0.000 1.051 143 K CB 0.464 32.825 32.500 -0.233 0.000 0.907 143 K HN 0.749 nan 8.250 nan 0.000 0.554 144 R N 0.471 120.912 120.500 -0.098 0.000 2.652 144 R HA 0.234 4.574 4.340 -0.000 0.000 0.272 144 R C 0.071 176.339 176.300 -0.054 0.000 1.162 144 R CA -0.319 55.744 56.100 -0.061 0.000 1.199 144 R CB 0.305 30.575 30.300 -0.050 0.000 1.166 144 R HN -0.309 nan 8.270 nan 0.000 0.597 145 D N -0.192 120.185 120.400 -0.039 0.000 2.320 145 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 145 D C -0.240 176.042 176.300 -0.030 0.000 0.978 145 D CA 1.100 55.080 54.000 -0.033 0.000 0.905 145 D CB 0.073 40.857 40.800 -0.026 0.000 1.051 145 D HN 0.365 nan 8.370 nan 0.000 0.471 146 K N 0.766 121.150 120.400 -0.027 0.000 2.276 146 K HA 0.534 4.854 4.320 -0.000 0.000 0.283 146 K C 0.488 177.072 176.600 -0.026 0.000 1.044 146 K CA 0.171 56.444 56.287 -0.024 0.000 0.944 146 K CB 1.333 33.822 32.500 -0.020 0.000 1.012 146 K HN 0.063 nan 8.250 nan 0.000 0.472 147 A N 1.460 124.266 122.820 -0.024 0.000 2.790 147 A HA -0.245 4.075 4.320 -0.000 0.000 0.277 147 A C 0.726 178.292 177.584 -0.031 0.000 1.435 147 A CA 1.084 53.107 52.037 -0.024 0.000 0.877 147 A CB -2.607 16.380 19.000 -0.022 0.000 1.007 147 A HN 0.930 nan 8.150 nan 0.000 0.613 148 S N -1.351 114.327 115.700 -0.037 0.000 2.564 148 S HA 0.461 4.931 4.470 -0.000 0.000 0.263 148 S C 0.194 174.768 174.600 -0.044 0.000 1.378 148 S CA 0.975 59.146 58.200 -0.049 0.000 0.996 148 S CB 0.804 63.969 63.200 -0.058 0.000 0.881 148 S HN 1.421 nan 8.310 nan 0.000 0.555 149 R N -0.566 119.903 120.500 -0.052 0.000 2.687 149 R HA 0.433 4.773 4.340 -0.000 0.000 0.265 149 R C -1.235 175.042 176.300 -0.039 0.000 1.048 149 R CA -0.207 55.871 56.100 -0.037 0.000 0.884 149 R CB 1.738 32.021 30.300 -0.028 0.000 1.258 149 R HN 0.807 nan 8.270 nan 0.000 0.469 150 S N 2.671 118.360 115.700 -0.019 0.000 2.565 150 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 150 S C 0.208 174.825 174.600 0.027 0.000 1.309 150 S CA -0.630 57.570 58.200 -0.001 0.000 1.043 150 S CB 0.374 63.581 63.200 0.011 0.000 0.939 150 S HN 0.372 nan 8.310 nan 0.000 0.504 151 I N 6.275 126.886 120.570 0.068 0.000 2.505 151 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 151 I C -1.907 174.278 176.117 0.113 0.000 1.104 151 I CA -2.291 59.083 61.300 0.124 0.000 1.387 151 I CB -0.264 37.877 38.000 0.235 0.000 1.404 151 I HN 0.453 nan 8.210 nan 0.000 0.528 152 P HA -0.009 nan 4.420 nan 0.000 0.266 152 P C 1.202 178.564 177.300 0.103 0.000 1.186 152 P CA 0.164 63.312 63.100 0.080 0.000 0.767 152 P CB 0.311 32.051 31.700 0.066 0.000 0.820 153 T N 0.186 114.785 114.554 0.074 0.000 2.778 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 153 T C 1.264 176.009 174.700 0.075 0.000 1.050 153 T CA 1.366 63.507 62.100 0.068 0.000 1.137 153 T CB -0.502 68.395 68.868 0.049 0.000 0.860 153 T HN 0.240 nan 8.240 nan 0.000 0.468 154 K N 0.732 121.184 120.400 0.086 0.000 2.026 154 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 154 K C 2.202 178.876 176.600 0.123 0.000 1.048 154 K CA 1.455 57.797 56.287 0.092 0.000 0.929 154 K CB -0.820 31.735 32.500 0.091 0.000 0.713 154 K HN 0.496 nan 8.250 nan 0.000 0.439 155 H N 0.703 119.796 119.070 0.039 0.000 2.556 155 H HA 0.133 4.689 4.556 -0.000 0.000 0.268 155 H C -0.157 175.194 175.328 0.039 0.000 0.996 155 H CA 0.182 56.255 56.048 0.042 0.000 1.157 155 H CB 0.234 30.024 29.762 0.047 0.000 1.355 155 H HN -0.070 nan 8.280 nan 0.000 0.597 156 R N 0.315 120.842 120.500 0.045 0.000 2.615 156 R HA 0.147 4.487 4.340 -0.000 0.000 0.270 156 R C -0.575 175.698 176.300 -0.046 0.000 1.081 156 R CA -0.921 55.179 56.100 0.001 0.000 1.154 156 R CB 0.767 31.092 30.300 0.041 0.000 1.063 156 R HN 0.128 nan 8.270 nan 0.000 0.519 157 L N 2.406 123.595 121.223 -0.057 0.000 2.276 157 L HA 0.234 4.574 4.340 -0.000 0.000 0.286 157 L C -0.568 176.303 176.870 0.001 0.000 1.061 157 L CA -0.128 54.682 54.840 -0.051 0.000 0.807 157 L CB 0.644 42.657 42.059 -0.077 0.000 1.177 157 L HN 0.431 nan 8.230 nan 0.000 0.429 158 N N 5.763 124.468 118.700 0.008 0.000 2.493 158 N HA 0.392 5.132 4.740 -0.000 0.000 0.275 158 N C -1.929 173.604 175.510 0.039 0.000 1.186 158 N CA -1.271 51.794 53.050 0.025 0.000 0.978 158 N CB 0.560 39.055 38.487 0.014 0.000 1.184 158 N HN 0.374 nan 8.380 nan 0.000 0.487 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 0.649 177.909 177.300 -0.067 0.000 1.157 159 P CA 1.779 64.908 63.100 0.049 0.000 0.880 159 P CB 0.126 31.852 31.700 0.043 0.000 0.791 160 A N 0.341 123.124 122.820 -0.062 0.000 1.841 160 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 160 A C 2.021 179.572 177.584 -0.055 0.000 1.199 160 A CA 2.302 54.289 52.037 -0.083 0.000 0.621 160 A CB -1.658 17.313 19.000 -0.049 0.000 0.835 160 A HN 0.143 nan 8.150 nan 0.000 0.445 161 D N 0.075 120.468 120.400 -0.013 0.000 2.311 161 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 161 D C 1.975 178.304 176.300 0.048 0.000 0.972 161 D CA 1.274 55.283 54.000 0.015 0.000 0.887 161 D CB -0.210 40.595 40.800 0.010 0.000 0.915 161 D HN 0.495 nan 8.370 nan 0.000 0.497 162 A N 0.701 123.549 122.820 0.047 0.000 1.861 162 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 162 A C 2.558 180.201 177.584 0.098 0.000 1.199 162 A CA 0.597 52.717 52.037 0.139 0.000 0.613 162 A CB -0.707 18.428 19.000 0.225 0.000 0.846 162 A HN 0.098 nan 8.150 nan 0.000 0.446 163 V N 0.529 120.348 119.914 -0.158 0.000 2.278 163 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 163 V C 3.047 179.073 176.094 -0.113 0.000 1.062 163 V CA 2.297 64.406 62.300 -0.318 0.000 1.038 163 V CB -1.537 30.021 31.823 -0.442 0.000 0.646 163 V HN 0.627 nan 8.190 nan 0.000 0.447 164 A N -0.143 122.649 122.820 -0.046 0.000 1.849 164 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 164 A C 2.112 179.736 177.584 0.066 0.000 1.202 164 A CA 2.339 54.379 52.037 0.005 0.000 0.629 164 A CB -0.903 18.115 19.000 0.030 0.000 0.834 164 A HN 0.533 nan 8.150 nan 0.000 0.447 165 F N 0.906 120.853 119.950 -0.006 0.000 2.043 165 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 165 F C 2.037 177.861 175.800 0.040 0.000 1.118 165 F CA 2.199 60.215 58.000 0.026 0.000 1.202 165 F CB -0.438 38.588 39.000 0.044 0.000 0.965 165 F HN 0.228 nan 8.300 nan 0.000 0.482 166 I N 0.065 120.606 120.570 -0.049 0.000 2.202 166 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 166 I C 2.473 178.505 176.117 -0.142 0.000 1.091 166 I CA 1.727 62.924 61.300 -0.171 0.000 1.368 166 I CB -0.906 37.105 38.000 0.019 0.000 1.058 166 I HN 0.268 nan 8.210 nan 0.000 0.410 167 E N 0.931 121.073 120.200 -0.098 0.000 2.147 167 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 167 E C 1.746 178.294 176.600 -0.085 0.000 1.005 167 E CA 1.474 57.820 56.400 -0.090 0.000 0.810 167 E CB -0.030 29.613 29.700 -0.095 0.000 0.736 167 E HN 0.304 nan 8.360 nan 0.000 0.460 168 S N -0.271 115.369 115.700 -0.100 0.000 2.871 168 S HA 0.038 4.508 4.470 -0.000 0.000 0.254 168 S C -0.537 174.002 174.600 -0.101 0.000 1.088 168 S CA 0.210 58.355 58.200 -0.091 0.000 1.166 168 S CB -0.136 63.024 63.200 -0.066 0.000 0.826 168 S HN 0.164 nan 8.310 nan 0.000 0.471 169 T N 2.129 116.650 114.554 -0.056 0.000 3.999 169 T HA 0.248 4.598 4.350 -0.000 0.000 0.222 169 T C -1.448 173.469 174.700 0.362 0.000 0.996 169 T CA -0.427 61.742 62.100 0.115 0.000 1.598 169 T CB -0.224 68.575 68.868 -0.114 0.000 0.762 169 T HN 0.330 nan 8.240 nan 0.000 0.632 170 Y N 0.684 120.929 120.300 -0.092 0.000 3.848 170 Y HA -0.142 4.408 4.550 -0.000 0.000 0.235 170 Y C 0.346 176.203 175.900 -0.071 0.000 1.385 170 Y CA 0.470 58.528 58.100 -0.071 0.000 1.898 170 Y CB -2.170 36.254 38.460 -0.059 0.000 1.598 170 Y HN 0.860 nan 8.280 nan 0.000 0.667 171 D N -3.409 116.991 120.400 -0.001 0.000 3.242 171 D HA 0.624 5.264 4.640 -0.000 0.000 0.357 171 D C -1.444 174.825 176.300 -0.052 0.000 1.486 171 D CA -0.463 53.522 54.000 -0.025 0.000 0.817 171 D CB 0.790 41.577 40.800 -0.022 0.000 1.424 171 D HN -0.002 nan 8.370 nan 0.000 0.502 172 V N 0.305 120.186 119.914 -0.056 0.000 3.007 172 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 172 V C 0.739 176.791 176.094 -0.071 0.000 1.120 172 V CA -0.436 61.826 62.300 -0.063 0.000 0.980 172 V CB 1.432 33.222 31.823 -0.054 0.000 1.033 172 V HN 0.855 nan 8.190 nan 0.000 0.429 173 E N 2.227 122.376 120.200 -0.086 0.000 4.326 173 E HA 0.041 4.391 4.350 -0.000 0.000 0.579 173 E C 0.501 177.060 176.600 -0.067 0.000 0.353 173 E CA -0.215 56.121 56.400 -0.107 0.000 3.853 173 E CB -0.333 29.283 29.700 -0.141 0.000 2.282 173 E HN 0.265 nan 8.360 nan 0.000 0.303 174 V N 0.000 119.873 119.914 -0.069 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 174 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556