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 2afg_1_C DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES VGEVYIKSTE DATA SEQUENCE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK KHAEKNWFVG DATA SEQUENCE LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.293 177.300 -0.012 0.000 1.155 11 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 11 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 12 K N 0.979 121.372 120.400 -0.011 0.000 2.557 12 K HA 0.500 4.820 4.320 0.000 0.000 0.257 12 K C -0.776 175.840 176.600 0.027 0.000 0.933 12 K CA -0.670 55.624 56.287 0.012 0.000 0.820 12 K CB 2.128 34.645 32.500 0.029 0.000 1.330 12 K HN 0.309 nan 8.250 nan 0.000 0.432 13 L N 3.343 124.604 121.223 0.063 0.000 2.371 13 L HA 0.417 4.757 4.340 0.000 0.000 0.272 13 L C -0.216 176.808 176.870 0.256 0.000 1.124 13 L CA -0.737 54.186 54.840 0.138 0.000 0.816 13 L CB 0.399 42.518 42.059 0.099 0.000 1.129 13 L HN 0.412 nan 8.230 nan 0.000 0.448 14 L N 3.652 125.051 121.223 0.294 0.000 2.283 14 L HA 0.297 4.637 4.340 0.000 0.000 0.281 14 L C -0.691 176.516 176.870 0.563 0.000 1.033 14 L CA -0.579 54.460 54.840 0.332 0.000 0.848 14 L CB 0.860 42.935 42.059 0.027 0.000 1.226 14 L HN 0.481 nan 8.230 nan 0.000 0.429 15 Y N 3.757 124.282 120.300 0.375 0.000 2.335 15 Y HA 0.182 4.732 4.550 0.000 0.000 0.331 15 Y C -0.038 175.941 175.900 0.131 0.000 1.094 15 Y CA -0.382 57.800 58.100 0.138 0.000 1.253 15 Y CB 1.129 39.554 38.460 -0.058 0.000 1.203 15 Y HN 0.547 nan 8.280 nan 0.000 0.508 16 C N 5.725 124.706 119.300 -0.531 0.000 2.330 16 C HA 0.291 4.751 4.460 0.000 0.000 0.344 16 C C 1.695 176.283 174.990 -0.670 0.000 1.273 16 C CA -0.052 58.554 59.018 -0.686 0.000 1.879 16 C CB 0.136 27.522 27.740 -0.590 0.000 2.376 16 C HN 1.100 nan 8.230 nan 0.000 0.534 17 S N 3.292 118.811 115.700 -0.301 0.000 2.419 17 S HA -0.128 4.342 4.470 0.000 0.000 0.233 17 S C 1.862 176.338 174.600 -0.206 0.000 1.016 17 S CA 1.628 59.760 58.200 -0.114 0.000 0.974 17 S CB -0.402 62.643 63.200 -0.258 0.000 0.786 17 S HN 0.910 nan 8.310 nan 0.000 0.492 18 N N 1.225 119.762 118.700 -0.272 0.000 2.002 18 N HA -0.091 4.649 4.740 0.000 0.000 0.199 18 N C 1.381 176.777 175.510 -0.189 0.000 1.067 18 N CA 1.976 54.907 53.050 -0.197 0.000 0.870 18 N CB -0.752 37.645 38.487 -0.148 0.000 1.073 18 N HN 0.388 nan 8.380 nan 0.000 0.432 19 G N -2.712 105.938 108.800 -0.250 0.000 3.519 19 G HA2 0.401 4.361 3.960 0.000 0.000 0.269 19 G HA3 0.401 4.361 3.960 0.000 0.000 0.269 19 G C 0.293 174.866 174.900 -0.545 0.000 1.028 19 G CA 0.269 45.162 45.100 -0.346 0.000 0.809 19 G HN 0.698 nan 8.290 nan 0.000 0.521 20 G N 0.402 108.845 108.800 -0.596 0.000 2.368 20 G HA2 -0.219 3.741 3.960 0.000 0.000 0.290 20 G HA3 -0.219 3.741 3.960 0.000 0.000 0.290 20 G C -0.227 174.135 174.900 -0.896 0.000 1.098 20 G CA 0.096 44.717 45.100 -0.798 0.000 1.073 20 G HN 0.754 nan 8.290 nan 0.000 0.511 21 H N -1.649 116.961 119.070 -0.766 0.000 2.670 21 H HA 0.716 5.272 4.556 0.000 0.000 0.361 21 H C -0.360 174.633 175.328 -0.558 0.000 1.169 21 H CA -0.889 54.872 56.048 -0.478 0.000 1.198 21 H CB 1.175 30.814 29.762 -0.206 0.000 1.700 21 H HN 0.155 nan 8.280 nan 0.000 0.542 22 F N 1.366 121.392 119.950 0.126 0.000 2.420 22 F HA 0.183 4.710 4.527 0.000 0.000 0.342 22 F C -0.206 175.668 175.800 0.123 0.000 1.113 22 F CA -0.898 57.184 58.000 0.136 0.000 1.059 22 F CB 0.804 39.880 39.000 0.127 0.000 1.128 22 F HN 0.225 nan 8.300 nan 0.000 0.475 23 L N 4.856 126.262 121.223 0.305 0.000 2.540 23 L HA 0.148 4.488 4.340 0.000 0.000 0.276 23 L C 0.117 177.047 176.870 0.100 0.000 1.212 23 L CA 0.590 55.518 54.840 0.147 0.000 0.893 23 L CB -0.080 41.961 42.059 -0.031 0.000 1.138 23 L HN 0.713 nan 8.230 nan 0.000 0.491 24 R N 5.146 125.684 120.500 0.063 0.000 2.744 24 R HA 0.613 4.953 4.340 0.000 0.000 0.279 24 R C -1.467 174.846 176.300 0.021 0.000 0.977 24 R CA -0.743 55.392 56.100 0.057 0.000 0.906 24 R CB 1.182 31.534 30.300 0.087 0.000 1.197 24 R HN 0.695 nan 8.270 nan 0.000 0.463 25 I N 6.218 126.800 120.570 0.019 0.000 2.464 25 I HA 0.209 4.379 4.170 0.000 0.000 0.277 25 I C -0.629 175.451 176.117 -0.061 0.000 1.040 25 I CA -0.821 60.468 61.300 -0.018 0.000 1.153 25 I CB 1.342 39.321 38.000 -0.036 0.000 1.274 25 I HN 0.416 nan 8.210 nan 0.000 0.469 26 L N 7.598 128.778 121.223 -0.072 0.000 2.417 26 L HA 0.348 4.688 4.340 0.000 0.000 0.268 26 L C -1.364 175.394 176.870 -0.188 0.000 1.158 26 L CA -1.325 53.417 54.840 -0.164 0.000 0.819 26 L CB -0.341 41.672 42.059 -0.078 0.000 1.112 26 L HN 0.278 nan 8.230 nan 0.000 0.458 27 P HA -0.222 nan 4.420 nan 0.000 0.217 27 P C 0.543 177.794 177.300 -0.082 0.000 1.148 27 P CA 1.442 64.424 63.100 -0.197 0.000 0.834 27 P CB -0.151 31.426 31.700 -0.205 0.000 0.783 28 D N -1.533 118.832 120.400 -0.059 0.000 2.332 28 D HA 0.067 4.707 4.640 0.000 0.000 0.244 28 D C 1.400 177.704 176.300 0.006 0.000 1.136 28 D CA 0.461 54.449 54.000 -0.020 0.000 0.884 28 D CB -1.236 39.556 40.800 -0.013 0.000 0.906 28 D HN 0.287 nan 8.370 nan 0.000 0.520 29 G N -0.472 108.334 108.800 0.010 0.000 2.184 29 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 29 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 29 G C 0.436 175.381 174.900 0.074 0.000 0.975 29 G CA 0.546 45.686 45.100 0.066 0.000 0.642 29 G HN 0.491 nan 8.290 nan 0.000 0.536 30 T N 0.521 115.094 114.554 0.032 0.000 2.869 30 T HA 0.503 4.853 4.350 0.000 0.000 0.295 30 T C 0.219 174.933 174.700 0.025 0.000 0.987 30 T CA -0.007 62.112 62.100 0.033 0.000 1.109 30 T CB 2.163 71.038 68.868 0.012 0.000 0.932 30 T HN 0.373 nan 8.240 nan 0.000 0.518 31 V N 5.125 125.060 119.914 0.034 0.000 2.448 31 V HA 0.583 4.704 4.120 0.000 0.000 0.295 31 V C -0.411 175.687 176.094 0.006 0.000 1.025 31 V CA -0.641 61.670 62.300 0.018 0.000 0.859 31 V CB 1.709 33.545 31.823 0.023 0.000 0.988 31 V HN 1.093 nan 8.190 nan 0.000 0.431 32 D N 3.278 123.676 120.400 -0.003 0.000 2.946 32 D HA 0.571 5.211 4.640 0.000 0.000 0.337 32 D C -0.255 176.024 176.300 -0.035 0.000 1.332 32 D CA -0.288 53.695 54.000 -0.029 0.000 0.935 32 D CB 1.545 42.318 40.800 -0.044 0.000 1.440 32 D HN 0.669 nan 8.370 nan 0.000 0.540 33 G N -1.659 107.062 108.800 -0.131 0.000 2.453 33 G HA2 0.568 4.528 3.960 0.000 0.000 0.323 33 G HA3 0.568 4.528 3.960 0.000 0.000 0.323 33 G C -1.146 173.650 174.900 -0.172 0.000 1.198 33 G CA -0.490 44.505 45.100 -0.176 0.000 0.959 33 G HN 0.526 nan 8.290 nan 0.000 0.482 34 T N -0.659 113.953 114.554 0.096 0.000 2.894 34 T HA 0.415 4.765 4.350 0.000 0.000 0.309 34 T C 0.725 175.678 174.700 0.422 0.000 1.208 34 T CA -0.706 61.539 62.100 0.243 0.000 1.016 34 T CB 1.507 70.477 68.868 0.171 0.000 1.192 34 T HN 0.403 nan 8.240 nan 0.000 0.491 35 R N 0.914 121.627 120.500 0.355 0.000 2.223 35 R HA 0.103 4.444 4.340 0.000 0.000 0.198 35 R C 0.058 176.589 176.300 0.384 0.000 0.984 35 R CA -0.112 56.172 56.100 0.306 0.000 1.018 35 R CB -0.060 30.329 30.300 0.149 0.000 0.945 35 R HN 0.528 nan 8.270 nan 0.000 0.479 36 D N 2.586 123.141 120.400 0.259 0.000 2.380 36 D HA -0.050 4.590 4.640 0.000 0.000 0.270 36 D C 1.051 177.385 176.300 0.057 0.000 1.363 36 D CA 0.177 54.264 54.000 0.146 0.000 1.057 36 D CB 0.272 41.124 40.800 0.087 0.000 1.096 36 D HN -0.044 nan 8.370 nan 0.000 0.524 37 R N 1.753 122.263 120.500 0.017 0.000 2.276 37 R HA -0.156 4.184 4.340 0.000 0.000 0.243 37 R C 1.239 177.414 176.300 -0.207 0.000 1.161 37 R CA 1.422 57.373 56.100 -0.248 0.000 1.007 37 R CB 0.125 30.362 30.300 -0.105 0.000 0.867 37 R HN 0.400 nan 8.270 nan 0.000 0.472 38 S N -0.542 115.097 115.700 -0.102 0.000 2.575 38 S HA 0.004 4.474 4.470 0.000 0.000 0.215 38 S C 0.424 174.961 174.600 -0.105 0.000 0.966 38 S CA -0.479 57.664 58.200 -0.093 0.000 0.911 38 S CB 0.154 63.321 63.200 -0.055 0.000 0.780 38 S HN 0.192 nan 8.310 nan 0.000 0.514 39 D N 1.998 122.338 120.400 -0.101 0.000 2.443 39 D HA 0.011 4.651 4.640 0.000 0.000 0.239 39 D C 0.530 176.724 176.300 -0.177 0.000 1.136 39 D CA 0.323 54.259 54.000 -0.106 0.000 0.879 39 D CB 0.811 41.590 40.800 -0.035 0.000 1.195 39 D HN 0.350 nan 8.370 nan 0.000 0.443 40 Q N 1.457 121.073 119.800 -0.306 0.000 2.425 40 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 40 Q C 0.631 176.407 176.000 -0.374 0.000 0.933 40 Q CA 0.521 56.103 55.803 -0.369 0.000 0.939 40 Q CB 0.208 28.696 28.738 -0.416 0.000 1.044 40 Q HN 0.593 nan 8.270 nan 0.000 0.513 41 H N 0.182 119.231 119.070 -0.035 0.000 2.520 41 H HA 0.154 4.710 4.556 0.000 0.000 0.284 41 H C 1.472 176.781 175.328 -0.032 0.000 1.037 41 H CA -0.092 55.937 56.048 -0.031 0.000 1.168 41 H CB 0.403 30.155 29.762 -0.018 0.000 1.497 41 H HN 0.289 nan 8.280 nan 0.000 0.547 42 I N -1.845 118.735 120.570 0.015 0.000 3.956 42 I HA 0.140 4.311 4.170 0.000 0.000 0.333 42 I C -0.286 175.813 176.117 -0.030 0.000 1.302 42 I CA 0.013 61.316 61.300 0.005 0.000 1.122 42 I CB 0.143 38.139 38.000 -0.008 0.000 1.013 42 I HN 0.051 nan 8.210 nan 0.000 0.405 43 Q N 3.080 122.851 119.800 -0.047 0.000 2.323 43 Q HA 0.533 4.873 4.340 0.000 0.000 0.257 43 Q C -0.742 175.230 176.000 -0.047 0.000 1.022 43 Q CA -0.047 55.724 55.803 -0.054 0.000 0.919 43 Q CB 1.980 30.679 28.738 -0.064 0.000 1.220 43 Q HN 0.454 nan 8.270 nan 0.000 0.427 44 L N 1.562 122.755 121.223 -0.049 0.000 2.335 44 L HA 0.553 4.893 4.340 0.000 0.000 0.268 44 L C -0.186 176.646 176.870 -0.063 0.000 1.016 44 L CA -0.905 53.893 54.840 -0.070 0.000 0.805 44 L CB 1.386 43.392 42.059 -0.089 0.000 1.311 44 L HN 0.547 nan 8.230 nan 0.000 0.456 45 Q N 1.277 121.031 119.800 -0.077 0.000 2.263 45 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 45 Q C -2.139 173.839 176.000 -0.037 0.000 0.984 45 Q CA -0.712 55.059 55.803 -0.053 0.000 0.813 45 Q CB 2.058 30.759 28.738 -0.062 0.000 1.299 45 Q HN 0.394 nan 8.270 nan 0.000 0.428 46 L N 2.817 124.039 121.223 -0.002 0.000 2.307 46 L HA 0.754 5.094 4.340 0.000 0.000 0.282 46 L C 0.111 177.029 176.870 0.079 0.000 1.051 46 L CA 0.369 55.230 54.840 0.036 0.000 0.804 46 L CB 1.623 43.706 42.059 0.040 0.000 1.197 46 L HN 0.812 nan 8.230 nan 0.000 0.431 47 S N 1.941 117.728 115.700 0.145 0.000 2.561 47 S HA 0.855 5.325 4.470 0.000 0.000 0.303 47 S C -0.256 174.458 174.600 0.190 0.000 1.110 47 S CA -0.528 57.780 58.200 0.180 0.000 1.034 47 S CB 1.151 64.489 63.200 0.230 0.000 1.010 47 S HN 0.740 nan 8.310 nan 0.000 0.482 48 A N 2.157 125.057 122.820 0.133 0.000 2.260 48 A HA 0.661 4.982 4.320 0.000 0.000 0.308 48 A C 0.592 178.233 177.584 0.095 0.000 1.254 48 A CA -0.270 51.825 52.037 0.097 0.000 0.874 48 A CB 0.483 19.529 19.000 0.078 0.000 1.153 48 A HN 0.906 nan 8.150 nan 0.000 0.527 49 E N 1.514 121.751 120.200 0.063 0.000 2.099 49 E HA 0.113 4.463 4.350 0.000 0.000 0.191 49 E C 0.304 176.925 176.600 0.034 0.000 0.962 49 E CA 0.803 57.243 56.400 0.066 0.000 0.826 49 E CB 0.335 30.071 29.700 0.060 0.000 0.788 49 E HN 0.613 nan 8.360 nan 0.000 0.461 50 S N -0.479 115.227 115.700 0.010 0.000 2.600 50 S HA 0.367 4.837 4.470 0.000 0.000 0.300 50 S C -0.960 173.650 174.600 0.016 0.000 1.087 50 S CA -0.808 57.397 58.200 0.008 0.000 0.965 50 S CB 2.026 65.220 63.200 -0.010 0.000 1.089 50 S HN -0.015 nan 8.310 nan 0.000 0.496 51 V N 2.779 122.705 119.914 0.019 0.000 2.475 51 V HA 0.329 4.449 4.120 0.000 0.000 0.292 51 V C 1.434 177.543 176.094 0.025 0.000 1.003 51 V CA 1.815 64.130 62.300 0.025 0.000 1.120 51 V CB -0.246 31.590 31.823 0.022 0.000 0.937 51 V HN 1.303 nan 8.190 nan 0.000 0.476 52 G N 4.564 113.387 108.800 0.037 0.000 2.213 52 G HA2 -0.186 3.775 3.960 0.000 0.000 0.226 52 G HA3 -0.186 3.775 3.960 0.000 0.000 0.226 52 G C -0.007 174.926 174.900 0.053 0.000 0.992 52 G CA 0.039 45.165 45.100 0.044 0.000 0.632 52 G HN 0.661 nan 8.290 nan 0.000 0.511 53 E N 0.674 120.892 120.200 0.031 0.000 2.141 53 E HA 0.521 4.871 4.350 0.000 0.000 0.259 53 E C 0.318 176.912 176.600 -0.010 0.000 0.883 53 E CA -0.456 55.946 56.400 0.003 0.000 0.744 53 E CB 2.374 32.032 29.700 -0.070 0.000 1.150 53 E HN 0.681 nan 8.360 nan 0.000 0.420 54 V N 0.393 120.343 119.914 0.061 0.000 3.193 54 V HA 0.554 4.674 4.120 0.000 0.000 0.320 54 V C -0.852 175.252 176.094 0.017 0.000 1.112 54 V CA -0.715 61.631 62.300 0.076 0.000 1.026 54 V CB 0.912 32.835 31.823 0.168 0.000 1.128 54 V HN 0.444 nan 8.190 nan 0.000 0.452 55 Y N 0.665 121.064 120.300 0.164 0.000 2.409 55 Y HA 0.751 5.301 4.550 0.000 0.000 0.343 55 Y C -0.289 175.667 175.900 0.093 0.000 0.973 55 Y CA -1.204 57.020 58.100 0.206 0.000 1.064 55 Y CB 1.998 40.605 38.460 0.245 0.000 1.207 55 Y HN 0.574 nan 8.280 nan 0.000 0.452 56 I N 4.799 125.533 120.570 0.274 0.000 2.420 56 I HA 0.328 4.498 4.170 0.000 0.000 0.282 56 I C -0.851 175.222 176.117 -0.074 0.000 1.019 56 I CA -0.465 60.830 61.300 -0.008 0.000 1.130 56 I CB 0.883 38.759 38.000 -0.206 0.000 1.262 56 I HN 0.464 nan 8.210 nan 0.000 0.454 57 K N 4.293 124.568 120.400 -0.208 0.000 2.375 57 K HA 0.672 4.992 4.320 0.000 0.000 0.249 57 K C -0.438 176.011 176.600 -0.251 0.000 0.942 57 K CA -0.687 55.365 56.287 -0.393 0.000 0.806 57 K CB 1.952 33.895 32.500 -0.929 0.000 1.227 57 K HN 0.388 nan 8.250 nan 0.000 0.430 58 S N 1.387 116.964 115.700 -0.205 0.000 2.505 58 S HA -0.005 4.465 4.470 0.000 0.000 0.276 58 S C 1.053 175.588 174.600 -0.109 0.000 1.274 58 S CA 0.131 58.264 58.200 -0.113 0.000 1.053 58 S CB 0.567 63.734 63.200 -0.054 0.000 0.919 58 S HN 0.770 nan 8.310 nan 0.000 0.490 59 T N 1.850 116.358 114.554 -0.078 0.000 2.881 59 T HA -0.121 4.229 4.350 0.000 0.000 0.270 59 T C 1.369 176.048 174.700 -0.036 0.000 1.068 59 T CA 1.414 63.475 62.100 -0.065 0.000 1.131 59 T CB -0.435 68.402 68.868 -0.052 0.000 0.871 59 T HN 0.709 nan 8.240 nan 0.000 0.479 60 E N 1.937 122.138 120.200 0.001 0.000 2.001 60 E HA -0.078 4.272 4.350 0.000 0.000 0.193 60 E C 2.274 178.896 176.600 0.037 0.000 0.994 60 E CA 1.908 58.337 56.400 0.048 0.000 0.815 60 E CB -0.360 29.439 29.700 0.165 0.000 0.770 60 E HN 0.715 nan 8.360 nan 0.000 0.453 61 T N -3.289 111.280 114.554 0.024 0.000 3.122 61 T HA 0.314 4.664 4.350 0.000 0.000 0.250 61 T C 1.393 176.075 174.700 -0.029 0.000 1.067 61 T CA 0.425 62.521 62.100 -0.007 0.000 0.966 61 T CB 0.289 69.131 68.868 -0.044 0.000 1.002 61 T HN 0.375 nan 8.240 nan 0.000 0.542 62 G N 2.107 110.870 108.800 -0.061 0.000 2.205 62 G HA2 -0.321 3.639 3.960 0.000 0.000 0.269 62 G HA3 -0.321 3.639 3.960 0.000 0.000 0.269 62 G C 0.001 174.822 174.900 -0.132 0.000 0.977 62 G CA 0.638 45.675 45.100 -0.105 0.000 0.652 62 G HN 0.883 nan 8.290 nan 0.000 0.539 63 Q N -0.734 119.017 119.800 -0.081 0.000 2.312 63 Q HA 0.627 4.967 4.340 0.000 0.000 0.236 63 Q C -0.533 175.390 176.000 -0.127 0.000 0.965 63 Q CA -0.568 55.239 55.803 0.007 0.000 0.894 63 Q CB 0.884 29.656 28.738 0.057 0.000 1.225 63 Q HN 0.351 nan 8.270 nan 0.000 0.478 64 Y N 0.245 120.520 120.300 -0.041 0.000 2.419 64 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 64 Y C -0.043 175.829 175.900 -0.046 0.000 1.162 64 Y CA -1.255 56.829 58.100 -0.027 0.000 1.174 64 Y CB 0.990 39.446 38.460 -0.008 0.000 1.228 64 Y HN 0.572 nan 8.280 nan 0.000 0.473 65 L N 2.434 123.730 121.223 0.122 0.000 2.395 65 L HA 0.784 5.124 4.340 0.000 0.000 0.269 65 L C -0.418 176.529 176.870 0.128 0.000 1.133 65 L CA -0.073 54.781 54.840 0.023 0.000 0.812 65 L CB 0.260 42.253 42.059 -0.110 0.000 1.125 65 L HN 0.713 nan 8.230 nan 0.000 0.452 66 A N 5.597 128.365 122.820 -0.087 0.000 2.610 66 A HA 0.704 5.024 4.320 0.000 0.000 0.291 66 A C -1.335 176.190 177.584 -0.098 0.000 1.086 66 A CA -0.639 51.313 52.037 -0.142 0.000 0.677 66 A CB 1.305 19.938 19.000 -0.612 0.000 1.278 66 A HN 0.859 nan 8.150 nan 0.000 0.414 67 M N 2.053 121.733 119.600 0.133 0.000 2.253 67 M HA 0.444 4.924 4.480 0.000 0.000 0.314 67 M C -0.820 175.729 176.300 0.415 0.000 1.019 67 M CA -0.593 54.888 55.300 0.302 0.000 0.932 67 M CB 1.375 34.190 32.600 0.357 0.000 1.606 67 M HN 1.001 nan 8.290 nan 0.000 0.430 68 D N 2.161 122.829 120.400 0.447 0.000 2.414 68 D HA 0.087 4.727 4.640 0.000 0.000 0.259 68 D C 0.475 176.918 176.300 0.237 0.000 1.269 68 D CA -0.141 54.058 54.000 0.331 0.000 1.028 68 D CB 0.357 41.242 40.800 0.143 0.000 1.093 68 D HN 0.570 nan 8.370 nan 0.000 0.545 69 T N -1.325 113.347 114.554 0.197 0.000 3.113 69 T HA -0.024 4.326 4.350 0.000 0.000 0.263 69 T C -0.062 174.747 174.700 0.181 0.000 1.143 69 T CA 0.748 62.975 62.100 0.213 0.000 1.090 69 T CB -0.278 68.704 68.868 0.190 0.000 0.922 69 T HN 0.372 nan 8.240 nan 0.000 0.521 70 D N -0.154 120.280 120.400 0.056 0.000 2.538 70 D HA 0.284 4.924 4.640 0.000 0.000 0.231 70 D C 1.293 177.387 176.300 -0.344 0.000 1.229 70 D CA 0.163 54.126 54.000 -0.061 0.000 0.828 70 D CB 0.468 41.245 40.800 -0.037 0.000 1.035 70 D HN 0.364 nan 8.370 nan 0.000 0.495 71 G N 1.769 110.316 108.800 -0.422 0.000 2.148 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 71 G C 0.098 174.864 174.900 -0.224 0.000 0.981 71 G CA 0.314 45.036 45.100 -0.631 0.000 0.670 71 G HN 0.425 nan 8.290 nan 0.000 0.528 72 L N 0.717 121.903 121.223 -0.062 0.000 2.307 72 L HA 0.779 5.119 4.340 0.000 0.000 0.282 72 L C 0.624 177.588 176.870 0.158 0.000 1.051 72 L CA -1.074 53.780 54.840 0.023 0.000 0.804 72 L CB 0.708 42.776 42.059 0.015 0.000 1.197 72 L HN 0.109 nan 8.230 nan 0.000 0.431 73 L N 5.540 126.846 121.223 0.138 0.000 2.397 73 L HA 0.340 4.680 4.340 0.000 0.000 0.271 73 L C -0.622 176.386 176.870 0.230 0.000 1.148 73 L CA -0.162 54.776 54.840 0.164 0.000 0.825 73 L CB 0.532 42.641 42.059 0.083 0.000 1.117 73 L HN 0.709 nan 8.230 nan 0.000 0.456 74 Y N 0.047 120.400 120.300 0.089 0.000 2.655 74 Y HA 0.759 5.309 4.550 0.000 0.000 0.336 74 Y C -0.240 175.706 175.900 0.077 0.000 1.154 74 Y CA -1.486 56.652 58.100 0.064 0.000 1.055 74 Y CB 1.286 39.779 38.460 0.056 0.000 1.295 74 Y HN 0.447 nan 8.280 nan 0.000 0.465 75 G N 0.948 109.854 108.800 0.176 0.000 2.329 75 G HA2 0.434 4.394 3.960 0.000 0.000 0.309 75 G HA3 0.434 4.394 3.960 0.000 0.000 0.309 75 G C -1.209 173.812 174.900 0.203 0.000 1.110 75 G CA -0.658 44.493 45.100 0.085 0.000 0.923 75 G HN 0.628 nan 8.290 nan 0.000 0.430 76 S N 1.819 117.588 115.700 0.115 0.000 2.422 76 S HA 0.171 4.642 4.470 0.000 0.000 0.298 76 S C 1.279 175.990 174.600 0.185 0.000 1.118 76 S CA -0.543 57.776 58.200 0.198 0.000 1.083 76 S CB 1.144 64.401 63.200 0.095 0.000 0.971 76 S HN 0.657 nan 8.310 nan 0.000 0.478 77 Q N 2.075 121.963 119.800 0.148 0.000 2.364 77 Q HA -0.013 4.327 4.340 0.000 0.000 0.209 77 Q C 0.756 176.820 176.000 0.108 0.000 0.977 77 Q CA 0.940 56.812 55.803 0.116 0.000 0.885 77 Q CB 0.118 28.901 28.738 0.074 0.000 0.941 77 Q HN 0.844 nan 8.270 nan 0.000 0.464 78 T N -3.025 111.560 114.554 0.052 0.000 2.865 78 T HA 0.535 4.885 4.350 0.000 0.000 0.294 78 T C -2.938 171.588 174.700 -0.290 0.000 1.119 78 T CA -2.331 59.725 62.100 -0.074 0.000 1.007 78 T CB 2.235 71.073 68.868 -0.050 0.000 1.225 78 T HN -0.287 nan 8.240 nan 0.000 0.515 79 P HA 0.512 nan 4.420 nan 0.000 0.282 79 P C -1.197 175.961 177.300 -0.236 0.000 1.249 79 P CA -0.351 62.366 63.100 -0.638 0.000 0.806 79 P CB 0.496 31.721 31.700 -0.792 0.000 0.984 80 N N -1.911 116.716 118.700 -0.121 0.000 3.185 80 N HA 0.063 4.803 4.740 0.000 0.000 0.238 80 N C 0.559 176.070 175.510 0.002 0.000 1.451 80 N CA -0.860 52.172 53.050 -0.030 0.000 0.888 80 N CB 0.290 38.775 38.487 -0.003 0.000 1.413 80 N HN 0.286 nan 8.380 nan 0.000 0.511 81 E N -0.267 119.924 120.200 -0.015 0.000 2.187 81 E HA -0.298 4.052 4.350 0.000 0.000 0.199 81 E C 0.570 177.118 176.600 -0.086 0.000 1.004 81 E CA 1.568 57.935 56.400 -0.055 0.000 0.813 81 E CB 0.013 29.675 29.700 -0.063 0.000 0.736 81 E HN 0.671 nan 8.360 nan 0.000 0.468 82 E N -1.021 119.161 120.200 -0.030 0.000 2.478 82 E HA -0.105 4.245 4.350 0.000 0.000 0.198 82 E C 1.060 177.590 176.600 -0.117 0.000 1.046 82 E CA 0.354 56.741 56.400 -0.021 0.000 0.870 82 E CB 0.109 29.891 29.700 0.137 0.000 0.818 82 E HN 0.366 nan 8.360 nan 0.000 0.527 83 C N 0.442 119.699 119.300 -0.070 0.000 2.754 83 C HA 0.290 4.750 4.460 0.000 0.000 0.276 83 C C 0.628 175.583 174.990 -0.059 0.000 1.264 83 C CA -0.541 58.506 59.018 0.048 0.000 1.700 83 C CB -0.862 27.017 27.740 0.232 0.000 1.885 83 C HN 0.174 nan 8.230 nan 0.000 0.607 84 L N 0.633 121.625 121.223 -0.384 0.000 2.309 84 L HA 0.597 4.937 4.340 0.000 0.000 0.282 84 L C -0.612 175.873 176.870 -0.642 0.000 1.036 84 L CA -0.013 54.553 54.840 -0.456 0.000 0.806 84 L CB 1.005 42.824 42.059 -0.401 0.000 1.220 84 L HN 0.097 nan 8.230 nan 0.000 0.429 85 F N 2.393 122.303 119.950 -0.066 0.000 2.588 85 F HA 0.518 5.045 4.527 0.000 0.000 0.314 85 F C -0.425 175.413 175.800 0.063 0.000 1.069 85 F CA -0.751 57.276 58.000 0.044 0.000 0.931 85 F CB 1.618 40.702 39.000 0.140 0.000 1.260 85 F HN 0.078 nan 8.300 nan 0.000 0.465 86 L N 2.006 123.407 121.223 0.296 0.000 2.257 86 L HA 0.359 4.699 4.340 0.000 0.000 0.290 86 L C -0.076 176.905 176.870 0.185 0.000 1.044 86 L CA -0.358 54.586 54.840 0.174 0.000 0.810 86 L CB 1.150 43.262 42.059 0.089 0.000 1.193 86 L HN 0.650 nan 8.230 nan 0.000 0.425 87 E N 4.510 124.791 120.200 0.135 0.000 2.229 87 E HA 0.244 4.594 4.350 0.000 0.000 0.283 87 E C -0.798 175.769 176.600 -0.056 0.000 1.030 87 E CA -0.753 55.627 56.400 -0.033 0.000 0.836 87 E CB 0.783 30.540 29.700 0.095 0.000 1.068 87 E HN 0.365 nan 8.360 nan 0.000 0.401 88 R N 4.441 124.861 120.500 -0.133 0.000 2.439 88 R HA 0.387 4.727 4.340 0.000 0.000 0.310 88 R C -0.802 175.463 176.300 -0.058 0.000 0.955 88 R CA -0.800 55.283 56.100 -0.029 0.000 0.853 88 R CB 1.045 31.384 30.300 0.064 0.000 1.171 88 R HN 0.601 nan 8.270 nan 0.000 0.449 89 L N 2.713 123.929 121.223 -0.012 0.000 2.260 89 L HA 0.329 4.669 4.340 0.000 0.000 0.289 89 L C 0.548 177.425 176.870 0.011 0.000 1.057 89 L CA -0.751 54.089 54.840 -0.001 0.000 0.811 89 L CB 0.791 42.859 42.059 0.015 0.000 1.184 89 L HN 0.213 nan 8.230 nan 0.000 0.429 90 E N 2.018 122.226 120.200 0.014 0.000 2.331 90 E HA 0.060 4.410 4.350 0.000 0.000 0.272 90 E C 0.781 177.368 176.600 -0.022 0.000 1.036 90 E CA -0.000 56.405 56.400 0.008 0.000 0.864 90 E CB 0.955 30.657 29.700 0.003 0.000 1.035 90 E HN 0.415 nan 8.360 nan 0.000 0.408 91 E N 1.730 121.910 120.200 -0.033 0.000 2.393 91 E HA -0.220 4.130 4.350 0.000 0.000 0.201 91 E C 0.259 176.752 176.600 -0.179 0.000 1.025 91 E CA 0.917 57.260 56.400 -0.096 0.000 0.856 91 E CB -0.067 29.603 29.700 -0.050 0.000 0.771 91 E HN 0.408 nan 8.360 nan 0.000 0.526 92 N N -0.696 117.963 118.700 -0.069 0.000 2.313 92 N HA -0.050 4.690 4.740 0.000 0.000 0.207 92 N C -0.127 175.490 175.510 0.180 0.000 1.141 92 N CA 0.102 53.170 53.050 0.029 0.000 0.830 92 N CB 0.064 38.608 38.487 0.096 0.000 1.008 92 N HN 0.096 nan 8.380 nan 0.000 0.481 93 H N -3.057 116.083 119.070 0.117 0.000 3.641 93 H HA -0.217 4.339 4.556 0.000 0.000 0.193 93 H C -0.918 174.396 175.328 -0.023 0.000 1.013 93 H CA 1.050 57.115 56.048 0.027 0.000 1.212 93 H CB -1.828 27.913 29.762 -0.034 0.000 1.089 93 H HN 0.409 nan 8.280 nan 0.000 0.339 94 Y N 1.752 122.099 120.300 0.077 0.000 2.352 94 Y HA 0.346 4.896 4.550 0.000 0.000 0.326 94 Y C 1.130 177.053 175.900 0.040 0.000 1.166 94 Y CA -0.355 57.789 58.100 0.072 0.000 1.182 94 Y CB 0.974 39.449 38.460 0.024 0.000 1.216 94 Y HN 0.116 nan 8.280 nan 0.000 0.474 95 N N -0.154 118.675 118.700 0.216 0.000 2.459 95 N HA 0.653 5.393 4.740 0.000 0.000 0.288 95 N C -1.135 174.372 175.510 -0.006 0.000 1.186 95 N CA -0.997 52.074 53.050 0.035 0.000 0.917 95 N CB 1.752 40.202 38.487 -0.061 0.000 1.219 95 N HN 0.570 nan 8.380 nan 0.000 0.525 96 T N -1.811 112.606 114.554 -0.228 0.000 2.907 96 T HA 0.491 4.842 4.350 0.000 0.000 0.292 96 T C -1.487 172.935 174.700 -0.463 0.000 1.043 96 T CA -0.648 61.388 62.100 -0.106 0.000 1.003 96 T CB 0.819 69.732 68.868 0.075 0.000 1.084 96 T HN 0.346 nan 8.240 nan 0.000 0.483 97 Y N 0.996 121.476 120.300 0.300 0.000 2.331 97 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 97 Y C -0.106 175.988 175.900 0.325 0.000 0.960 97 Y CA -1.292 56.937 58.100 0.215 0.000 1.130 97 Y CB 1.525 39.946 38.460 -0.065 0.000 1.164 97 Y HN 0.615 nan 8.280 nan 0.000 0.458 98 I N 1.884 122.690 120.570 0.393 0.000 2.441 98 I HA 0.270 4.440 4.170 0.000 0.000 0.295 98 I C 0.161 176.478 176.117 0.333 0.000 0.994 98 I CA -0.992 60.434 61.300 0.211 0.000 1.144 98 I CB 1.942 39.906 38.000 -0.059 0.000 1.314 98 I HN 0.524 nan 8.210 nan 0.000 0.445 99 S N 5.264 121.142 115.700 0.296 0.000 2.555 99 S HA -0.033 4.438 4.470 0.000 0.000 0.293 99 S C 1.266 175.812 174.600 -0.090 0.000 1.248 99 S CA -0.108 58.127 58.200 0.059 0.000 1.096 99 S CB 0.335 63.681 63.200 0.244 0.000 0.881 99 S HN 0.647 nan 8.310 nan 0.000 0.498 100 K N 4.749 125.007 120.400 -0.235 0.000 2.097 100 K HA -0.096 4.224 4.320 0.000 0.000 0.206 100 K C 1.835 178.298 176.600 -0.228 0.000 1.049 100 K CA 1.625 57.796 56.287 -0.194 0.000 0.933 100 K CB -0.304 32.073 32.500 -0.205 0.000 0.717 100 K HN 0.738 nan 8.250 nan 0.000 0.442 101 K N -0.210 120.020 120.400 -0.283 0.000 2.148 101 K HA -0.111 4.209 4.320 0.000 0.000 0.204 101 K C 0.813 176.990 176.600 -0.706 0.000 1.050 101 K CA 1.227 57.254 56.287 -0.433 0.000 0.942 101 K CB 0.052 32.291 32.500 -0.434 0.000 0.724 101 K HN 0.283 nan 8.250 nan 0.000 0.446 102 H N -1.270 117.652 119.070 -0.247 0.000 2.467 102 H HA 0.294 4.850 4.556 0.000 0.000 0.275 102 H C 0.832 175.924 175.328 -0.393 0.000 1.131 102 H CA 0.332 56.118 56.048 -0.437 0.000 0.989 102 H CB 0.915 30.229 29.762 -0.748 0.000 1.696 102 H HN 0.226 nan 8.280 nan 0.000 0.574 103 A N 1.236 123.932 122.820 -0.206 0.000 1.940 103 A HA -0.217 4.103 4.320 0.000 0.000 0.219 103 A C 2.208 179.685 177.584 -0.178 0.000 1.176 103 A CA 1.733 53.667 52.037 -0.171 0.000 0.631 103 A CB -0.277 18.647 19.000 -0.126 0.000 0.814 103 A HN 0.519 nan 8.150 nan 0.000 0.446 104 E N 0.405 120.493 120.200 -0.186 0.000 2.267 104 E HA -0.210 4.140 4.350 0.000 0.000 0.197 104 E C 1.069 177.581 176.600 -0.147 0.000 0.998 104 E CA 1.393 57.706 56.400 -0.146 0.000 0.830 104 E CB -0.046 29.575 29.700 -0.131 0.000 0.751 104 E HN 0.680 nan 8.360 nan 0.000 0.491 105 K N 0.110 120.360 120.400 -0.250 0.000 2.358 105 K HA 0.122 4.442 4.320 0.000 0.000 0.200 105 K C -0.163 176.372 176.600 -0.109 0.000 1.030 105 K CA 0.039 56.189 56.287 -0.228 0.000 1.097 105 K CB 0.104 32.323 32.500 -0.469 0.000 0.862 105 K HN -0.033 nan 8.250 nan 0.000 0.534 106 N N 1.275 119.883 118.700 -0.154 0.000 2.671 106 N HA -0.152 4.588 4.740 0.000 0.000 0.261 106 N C -1.598 173.810 175.510 -0.171 0.000 1.053 106 N CA 0.660 53.571 53.050 -0.230 0.000 0.732 106 N CB -1.283 37.226 38.487 0.037 0.000 0.887 106 N HN 0.316 nan 8.380 nan 0.000 0.546 107 W N 1.236 122.342 121.300 -0.323 0.000 2.332 107 W HA 0.472 5.132 4.660 0.000 0.000 0.306 107 W C 0.277 176.686 176.519 -0.182 0.000 1.149 107 W CA -0.633 56.620 57.345 -0.152 0.000 1.271 107 W CB -0.260 29.177 29.460 -0.039 0.000 1.243 107 W HN 0.050 nan 8.180 nan 0.000 0.459 108 F N 1.128 121.252 119.950 0.291 0.000 2.509 108 F HA 0.480 5.008 4.527 0.000 0.000 0.334 108 F C 0.368 176.308 175.800 0.233 0.000 1.060 108 F CA -1.632 56.528 58.000 0.267 0.000 0.997 108 F CB 0.098 39.222 39.000 0.207 0.000 1.271 108 F HN -0.292 nan 8.300 nan 0.000 0.488 109 V N 1.443 121.647 119.914 0.483 0.000 2.439 109 V HA 0.558 4.678 4.120 0.000 0.000 0.271 109 V C 0.368 176.710 176.094 0.413 0.000 1.040 109 V CA 0.111 62.595 62.300 0.306 0.000 1.002 109 V CB 0.142 32.002 31.823 0.063 0.000 1.000 109 V HN 0.870 nan 8.190 nan 0.000 0.477 110 G N 4.873 113.848 108.800 0.292 0.000 2.696 110 G HA2 0.699 4.659 3.960 0.000 0.000 0.295 110 G HA3 0.699 4.659 3.960 0.000 0.000 0.295 110 G C -1.567 173.429 174.900 0.159 0.000 1.398 110 G CA -0.653 44.587 45.100 0.233 0.000 0.920 110 G HN 0.539 nan 8.290 nan 0.000 0.492 111 L N 0.446 121.729 121.223 0.098 0.000 2.323 111 L HA 0.589 4.929 4.340 0.000 0.000 0.265 111 L C 0.048 176.915 176.870 -0.005 0.000 1.012 111 L CA -1.057 53.811 54.840 0.046 0.000 0.820 111 L CB 2.568 44.663 42.059 0.060 0.000 1.334 111 L HN 0.400 nan 8.230 nan 0.000 0.427 112 K N 0.737 121.132 120.400 -0.009 0.000 2.168 112 K HA 0.327 4.647 4.320 0.000 0.000 0.239 112 K C 0.488 177.112 176.600 0.039 0.000 0.999 112 K CA -0.922 55.363 56.287 -0.004 0.000 0.900 112 K CB 1.457 33.952 32.500 -0.009 0.000 1.111 112 K HN 0.392 nan 8.250 nan 0.000 0.452 113 K N 1.310 121.730 120.400 0.034 0.000 2.228 113 K HA -0.191 4.129 4.320 0.000 0.000 0.205 113 K C 1.253 177.966 176.600 0.189 0.000 1.045 113 K CA 1.830 58.151 56.287 0.056 0.000 0.931 113 K CB -0.101 32.403 32.500 0.006 0.000 0.727 113 K HN 0.570 nan 8.250 nan 0.000 0.458 114 N N -1.401 117.389 118.700 0.149 0.000 2.325 114 N HA -0.007 4.733 4.740 0.000 0.000 0.182 114 N C 1.141 176.640 175.510 -0.018 0.000 1.088 114 N CA 1.115 54.251 53.050 0.143 0.000 0.879 114 N CB 0.612 39.126 38.487 0.045 0.000 0.983 114 N HN 0.197 nan 8.380 nan 0.000 0.471 115 G N -1.071 107.554 108.800 -0.291 0.000 2.229 115 G HA2 -0.201 3.759 3.960 0.000 0.000 0.189 115 G HA3 -0.201 3.759 3.960 0.000 0.000 0.189 115 G C -0.319 174.408 174.900 -0.288 0.000 1.000 115 G CA 0.019 44.674 45.100 -0.742 0.000 0.663 115 G HN 0.367 nan 8.290 nan 0.000 0.493 116 S N 0.431 116.044 115.700 -0.144 0.000 2.545 116 S HA 0.476 4.946 4.470 0.000 0.000 0.275 116 S C 1.007 175.579 174.600 -0.046 0.000 1.299 116 S CA 0.197 58.353 58.200 -0.073 0.000 1.048 116 S CB 1.099 64.273 63.200 -0.043 0.000 0.938 116 S HN 1.332 nan 8.310 nan 0.000 0.496 117 C N 4.942 124.228 119.300 -0.024 0.000 2.657 117 C HA 0.358 4.818 4.460 0.000 0.000 0.420 117 C C 0.344 175.331 174.990 -0.004 0.000 1.323 117 C CA -0.509 58.510 59.018 0.002 0.000 1.894 117 C CB -0.845 26.903 27.740 0.014 0.000 2.681 117 C HN 0.835 nan 8.230 nan 0.000 0.613 118 K N 4.017 124.422 120.400 0.009 0.000 2.234 118 K HA 0.358 4.679 4.320 0.000 0.000 0.277 118 K C 0.181 176.759 176.600 -0.036 0.000 1.038 118 K CA -0.177 56.103 56.287 -0.010 0.000 0.888 118 K CB 0.642 33.145 32.500 0.005 0.000 1.091 118 K HN 0.805 nan 8.250 nan 0.000 0.467 119 R N 2.028 122.475 120.500 -0.088 0.000 2.590 119 R HA 0.072 4.412 4.340 0.000 0.000 0.274 119 R C 1.416 177.539 176.300 -0.296 0.000 1.061 119 R CA -0.020 55.972 56.100 -0.179 0.000 1.081 119 R CB 0.196 30.369 30.300 -0.212 0.000 0.984 119 R HN 0.839 nan 8.270 nan 0.000 0.448 120 G N 4.133 112.652 108.800 -0.468 0.000 2.855 120 G HA2 -0.306 3.654 3.960 0.000 0.000 0.227 120 G HA3 -0.306 3.654 3.960 0.000 0.000 0.227 120 G C -0.719 173.669 174.900 -0.853 0.000 1.245 120 G CA 0.987 45.633 45.100 -0.758 0.000 0.781 120 G HN 0.629 nan 8.290 nan 0.000 0.666 121 P HA -0.160 nan 4.420 nan 0.000 0.219 121 P C 1.447 178.609 177.300 -0.229 0.000 1.145 121 P CA 1.351 64.166 63.100 -0.474 0.000 0.813 121 P CB -0.108 31.401 31.700 -0.319 0.000 0.771 122 R N -0.405 119.952 120.500 -0.238 0.000 2.246 122 R HA 0.080 4.420 4.340 0.000 0.000 0.199 122 R C 1.288 177.545 176.300 -0.072 0.000 0.984 122 R CA 0.667 56.705 56.100 -0.102 0.000 1.015 122 R CB -1.141 29.114 30.300 -0.075 0.000 0.930 122 R HN 0.347 nan 8.270 nan 0.000 0.475 123 T N -0.499 113.999 114.554 -0.093 0.000 2.909 123 T HA 0.346 4.696 4.350 0.000 0.000 0.289 123 T C -0.048 174.596 174.700 -0.093 0.000 1.005 123 T CA -0.370 61.738 62.100 0.013 0.000 1.084 123 T CB 1.686 70.674 68.868 0.201 0.000 0.975 123 T HN 0.106 nan 8.240 nan 0.000 0.509 124 H N 0.352 119.491 119.070 0.114 0.000 2.980 124 H HA 0.261 4.817 4.556 0.000 0.000 0.367 124 H C -1.180 174.099 175.328 -0.083 0.000 1.206 124 H CA -0.587 55.543 56.048 0.136 0.000 1.126 124 H CB 1.528 31.358 29.762 0.113 0.000 1.838 124 H HN 0.784 nan 8.280 nan 0.000 0.552 125 Y N 0.215 120.520 120.300 0.008 0.000 2.550 125 Y HA 0.218 4.768 4.550 0.000 0.000 0.343 125 Y C 1.475 177.324 175.900 -0.086 0.000 1.245 125 Y CA 2.203 60.203 58.100 -0.166 0.000 1.462 125 Y CB 0.310 38.785 38.460 0.025 0.000 1.340 125 Y HN 0.982 nan 8.280 nan 0.000 0.604 126 G N 2.639 111.351 108.800 -0.146 0.000 2.217 126 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 126 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 126 G C 0.124 174.952 174.900 -0.120 0.000 0.990 126 G CA 0.172 45.245 45.100 -0.046 0.000 0.627 126 G HN 0.642 nan 8.290 nan 0.000 0.522 127 Q N -0.060 119.641 119.800 -0.165 0.000 2.293 127 Q HA 0.518 4.858 4.340 0.000 0.000 0.251 127 Q C 1.237 177.104 176.000 -0.221 0.000 0.930 127 Q CA -0.078 55.633 55.803 -0.152 0.000 0.893 127 Q CB 1.120 29.789 28.738 -0.114 0.000 1.215 127 Q HN 0.310 nan 8.270 nan 0.000 0.425 128 K N 1.634 121.918 120.400 -0.193 0.000 2.418 128 K HA 0.002 4.322 4.320 0.000 0.000 0.195 128 K C 1.317 177.760 176.600 -0.261 0.000 1.035 128 K CA 0.798 56.941 56.287 -0.241 0.000 1.003 128 K CB 0.160 32.539 32.500 -0.203 0.000 0.793 128 K HN 0.695 nan 8.250 nan 0.000 0.494 129 A N 1.062 123.759 122.820 -0.204 0.000 2.119 129 A HA -0.025 4.295 4.320 0.000 0.000 0.216 129 A C 1.840 179.301 177.584 -0.204 0.000 1.152 129 A CA 0.822 52.747 52.037 -0.187 0.000 0.708 129 A CB -0.489 18.453 19.000 -0.096 0.000 0.805 129 A HN 0.497 nan 8.150 nan 0.000 0.460 130 I N -3.184 117.260 120.570 -0.209 0.000 3.645 130 I HA 0.260 4.431 4.170 0.000 0.000 0.300 130 I C 0.018 176.092 176.117 -0.073 0.000 1.260 130 I CA -0.192 61.050 61.300 -0.096 0.000 1.365 130 I CB -0.163 37.680 38.000 -0.263 0.000 1.077 130 I HN -0.040 nan 8.210 nan 0.000 0.439 131 L N 2.037 123.103 121.223 -0.263 0.000 2.360 131 L HA 0.348 4.688 4.340 0.000 0.000 0.276 131 L C -0.945 175.803 176.870 -0.203 0.000 1.121 131 L CA 0.181 54.933 54.840 -0.146 0.000 0.845 131 L CB 0.139 42.020 42.059 -0.297 0.000 1.143 131 L HN 0.021 nan 8.230 nan 0.000 0.452 132 F N 3.299 123.456 119.950 0.346 0.000 2.563 132 F HA 0.539 5.066 4.527 0.000 0.000 0.316 132 F C -0.364 175.603 175.800 0.278 0.000 1.076 132 F CA -0.728 57.486 58.000 0.357 0.000 0.921 132 F CB 2.026 41.218 39.000 0.320 0.000 1.209 132 F HN 0.177 nan 8.300 nan 0.000 0.462 133 L N 5.618 127.058 121.223 0.363 0.000 2.333 133 L HA 0.691 5.031 4.340 0.000 0.000 0.280 133 L C -2.705 174.275 176.870 0.183 0.000 1.004 133 L CA -2.442 52.415 54.840 0.029 0.000 0.820 133 L CB 1.676 43.552 42.059 -0.304 0.000 1.247 133 L HN 0.199 nan 8.230 nan 0.000 0.416 134 P HA 0.481 nan 4.420 nan 0.000 0.301 134 P C -1.398 175.953 177.300 0.084 0.000 1.338 134 P CA -0.372 62.812 63.100 0.140 0.000 0.834 134 P CB 1.312 33.088 31.700 0.128 0.000 0.967 135 L N 4.380 125.669 121.223 0.110 0.000 2.303 135 L HA 0.696 5.037 4.340 0.000 0.000 0.266 135 L C -2.402 174.496 176.870 0.047 0.000 1.011 135 L CA -2.913 51.969 54.840 0.070 0.000 0.818 135 L CB 1.792 43.914 42.059 0.106 0.000 1.326 135 L HN 0.106 nan 8.230 nan 0.000 0.435 136 P HA 0.204 nan 4.420 nan 0.000 0.277 136 P C -0.267 177.027 177.300 -0.010 0.000 1.240 136 P CA -0.420 62.682 63.100 0.003 0.000 0.798 136 P CB 0.919 32.616 31.700 -0.005 0.000 0.979 137 V N 0.000 119.900 119.914 -0.023 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556