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 3kx8_1_F DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFX VGLXEWACVR DATA SEQUENCE AXAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.212 176.300 -0.147 0.000 0.893 6 R CA 0.000 56.021 56.100 -0.132 0.000 0.921 6 R CB 0.000 30.265 30.300 -0.057 0.000 0.687 7 V N 2.390 122.216 119.914 -0.148 0.000 2.617 7 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 7 V C 1.976 178.014 176.094 -0.093 0.000 1.040 7 V CA 2.346 64.557 62.300 -0.148 0.000 1.149 7 V CB 1.006 32.749 31.823 -0.132 0.000 0.914 7 V HN 2.293 nan 8.190 nan 0.000 0.487 8 G N 3.296 112.045 108.800 -0.085 0.000 2.194 8 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 8 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 8 G C 0.180 175.080 174.900 0.000 0.000 0.987 8 G CA 0.195 45.274 45.100 -0.034 0.000 0.635 8 G HN 0.950 nan 8.290 nan 0.000 0.520 9 E N 0.100 120.300 120.200 -0.001 0.000 2.366 9 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 9 E C 0.047 176.724 176.600 0.128 0.000 1.051 9 E CA -0.543 55.892 56.400 0.059 0.000 0.884 9 E CB 0.936 30.674 29.700 0.064 0.000 1.006 9 E HN 0.394 nan 8.360 nan 0.000 0.417 10 R N 3.292 123.886 120.500 0.157 0.000 2.476 10 R HA 0.342 4.682 4.340 -0.000 0.000 0.305 10 R C -1.819 174.623 176.300 0.237 0.000 0.965 10 R CA -0.625 55.582 56.100 0.178 0.000 0.867 10 R CB 0.970 31.329 30.300 0.098 0.000 1.176 10 R HN 0.658 nan 8.270 nan 0.000 0.447 11 F N 2.390 122.413 119.950 0.122 0.000 2.480 11 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 11 F C -0.865 174.964 175.800 0.048 0.000 1.091 11 F CA -0.292 57.754 58.000 0.076 0.000 0.972 11 F CB 2.343 41.383 39.000 0.066 0.000 1.150 11 F HN 0.338 nan 8.300 nan 0.000 0.467 12 T N 3.178 117.090 114.554 -1.072 0.000 2.907 12 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 12 T C -2.118 171.977 174.700 -1.008 0.000 1.043 12 T CA -0.468 61.182 62.100 -0.750 0.000 1.003 12 T CB 1.045 69.705 68.868 -0.346 0.000 1.084 12 T HN 0.698 nan 8.240 nan 0.000 0.483 13 H N 1.612 120.306 119.070 -0.627 0.000 3.240 13 H HA 0.372 4.928 4.556 -0.000 0.000 0.329 13 H C -1.617 173.557 175.328 -0.257 0.000 1.024 13 H CA -0.571 55.192 56.048 -0.476 0.000 1.487 13 H CB 0.715 30.240 29.762 -0.394 0.000 1.909 13 H HN 0.418 nan 8.280 nan 0.000 0.465 14 D N 4.727 124.829 120.400 -0.498 0.000 2.192 14 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 14 D C -0.916 175.199 176.300 -0.308 0.000 1.042 14 D CA -0.148 53.656 54.000 -0.328 0.000 0.847 14 D CB 1.963 42.634 40.800 -0.215 0.000 1.186 14 D HN 0.369 nan 8.370 nan 0.000 0.461 15 F N 1.860 121.585 119.950 -0.376 0.000 2.730 15 F HA 0.204 4.731 4.527 -0.000 0.000 0.335 15 F C -1.068 174.568 175.800 -0.272 0.000 1.212 15 F CA -0.761 57.046 58.000 -0.320 0.000 1.016 15 F CB 1.156 39.974 39.000 -0.304 0.000 1.290 15 F HN 0.021 nan 8.300 nan 0.000 0.495 16 V N 6.490 125.988 119.914 -0.693 0.000 2.479 16 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 16 V C 0.027 175.573 176.094 -0.912 0.000 1.031 16 V CA -0.414 61.523 62.300 -0.606 0.000 1.038 16 V CB 0.983 32.550 31.823 -0.427 0.000 0.981 16 V HN 0.505 nan 8.190 nan 0.000 0.478 17 V N 9.571 129.121 119.914 -0.607 0.000 2.446 17 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 17 V C -1.524 174.314 176.094 -0.427 0.000 1.030 17 V CA -0.950 61.033 62.300 -0.528 0.000 1.033 17 V CB 0.576 32.130 31.823 -0.447 0.000 0.993 17 V HN 0.778 nan 8.190 nan 0.000 0.477 18 P HA 0.350 nan 4.420 nan 0.000 0.280 18 P C -2.391 174.681 177.300 -0.380 0.000 1.272 18 P CA -2.164 60.680 63.100 -0.426 0.000 0.819 18 P CB 0.972 32.317 31.700 -0.592 0.000 1.122 19 P HA -0.142 nan 4.420 nan 0.000 0.221 19 P C 0.873 177.977 177.300 -0.326 0.000 1.145 19 P CA 1.688 64.698 63.100 -0.150 0.000 0.795 19 P CB -0.695 30.986 31.700 -0.032 0.000 0.775 20 H N -2.966 115.834 119.070 -0.449 0.000 2.524 20 H HA 0.282 4.838 4.556 -0.000 0.000 0.280 20 H C 0.779 175.779 175.328 -0.546 0.000 1.018 20 H CA 0.029 55.551 56.048 -0.876 0.000 1.165 20 H CB -0.229 29.236 29.762 -0.496 0.000 1.411 20 H HN -0.133 nan 8.280 nan 0.000 0.569 21 K N 1.440 121.556 120.400 -0.473 0.000 2.593 21 K HA 0.116 4.436 4.320 -0.000 0.000 0.208 21 K C 0.174 176.888 176.600 0.189 0.000 1.051 21 K CA 0.208 56.231 56.287 -0.440 0.000 1.111 21 K CB 0.700 33.035 32.500 -0.276 0.000 0.849 21 K HN 0.556 nan 8.250 nan 0.000 0.479 22 T N -3.237 111.472 114.554 0.257 0.000 2.824 22 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 22 T C 1.762 176.674 174.700 0.353 0.000 0.975 22 T CA -0.721 61.584 62.100 0.341 0.000 0.966 22 T CB 1.228 70.284 68.868 0.314 0.000 1.054 22 T HN -0.187 nan 8.240 nan 0.000 0.533 23 V N 1.767 121.771 119.914 0.149 0.000 2.282 23 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 23 V C 3.000 178.996 176.094 -0.164 0.000 1.057 23 V CA 2.483 64.696 62.300 -0.145 0.000 1.032 23 V CB -1.263 30.383 31.823 -0.295 0.000 0.645 23 V HN 0.977 nan 8.190 nan 0.000 0.447 24 R N -0.415 120.086 120.500 0.001 0.000 2.189 24 R HA -0.136 4.204 4.340 -0.000 0.000 0.223 24 R C 1.950 178.234 176.300 -0.027 0.000 1.092 24 R CA 1.706 57.802 56.100 -0.005 0.000 0.989 24 R CB -0.662 29.631 30.300 -0.012 0.000 0.876 24 R HN 0.597 nan 8.270 nan 0.000 0.457 25 H N 0.081 119.248 119.070 0.162 0.000 2.535 25 H HA 0.027 4.583 4.556 -0.000 0.000 0.273 25 H C 1.863 177.334 175.328 0.239 0.000 0.983 25 H CA 0.682 56.862 56.048 0.220 0.000 1.238 25 H CB 0.348 30.273 29.762 0.272 0.000 1.412 25 H HN 0.161 nan 8.280 nan 0.000 0.562 26 L N 0.144 121.498 121.223 0.218 0.000 2.027 26 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 26 L C 0.080 176.770 176.870 -0.299 0.000 1.074 26 L CA 1.646 56.350 54.840 -0.227 0.000 0.745 26 L CB -0.088 41.674 42.059 -0.494 0.000 0.898 26 L HN 0.032 nan 8.230 nan 0.000 0.433 27 Y N -0.810 119.502 120.300 0.019 0.000 2.787 27 Y HA 0.328 4.877 4.550 -0.000 0.000 0.352 27 Y C -1.768 174.186 175.900 0.090 0.000 1.027 27 Y CA -2.038 56.111 58.100 0.082 0.000 1.219 27 Y CB 0.600 39.154 38.460 0.158 0.000 1.110 27 Y HN 0.090 nan 8.280 nan 0.000 0.614 28 P HA -0.192 nan 4.420 nan 0.000 0.221 28 P C 1.078 178.439 177.300 0.101 0.000 1.145 28 P CA 1.349 64.498 63.100 0.081 0.000 0.795 28 P CB 0.381 32.110 31.700 0.048 0.000 0.775 29 E N -0.791 119.494 120.200 0.141 0.000 2.502 29 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 29 E C 0.286 176.944 176.600 0.096 0.000 1.062 29 E CA 0.277 56.746 56.400 0.115 0.000 0.867 29 E CB -0.399 29.374 29.700 0.121 0.000 0.888 29 E HN 0.064 nan 8.360 nan 0.000 0.510 30 S N 1.982 117.759 115.700 0.129 0.000 2.410 30 S HA 0.293 4.763 4.470 -0.000 0.000 0.304 30 S C -1.912 172.717 174.600 0.048 0.000 1.095 30 S CA -1.625 56.598 58.200 0.039 0.000 1.089 30 S CB 1.437 64.640 63.200 0.005 0.000 0.968 30 S HN -0.206 nan 8.310 nan 0.000 0.480 31 P HA -0.009 nan 4.420 nan 0.000 0.219 31 P C 0.780 178.102 177.300 0.036 0.000 1.150 31 P CA 0.836 63.952 63.100 0.027 0.000 0.814 31 P CB 0.157 31.859 31.700 0.004 0.000 0.787 32 E N -1.635 118.539 120.200 -0.043 0.000 2.333 32 E HA -0.082 4.267 4.350 -0.000 0.000 0.198 32 E C 1.332 178.004 176.600 0.121 0.000 1.007 32 E CA 0.947 57.321 56.400 -0.044 0.000 0.845 32 E CB -0.733 28.834 29.700 -0.223 0.000 0.766 32 E HN 0.388 nan 8.360 nan 0.000 0.507 33 F N -1.152 118.829 119.950 0.053 0.000 2.704 33 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 33 F C 1.928 177.807 175.800 0.132 0.000 1.094 33 F CA -0.284 57.715 58.000 -0.001 0.000 1.275 33 F CB 0.486 39.385 39.000 -0.169 0.000 1.073 33 F HN 0.038 nan 8.300 nan 0.000 0.586 34 A N 0.467 123.463 122.820 0.294 0.000 2.121 34 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 34 A C 1.627 179.323 177.584 0.185 0.000 1.154 34 A CA 1.845 53.993 52.037 0.185 0.000 0.679 34 A CB -0.751 18.319 19.000 0.116 0.000 0.795 34 A HN 0.377 nan 8.150 nan 0.000 0.458 35 E N -1.227 119.120 120.200 0.246 0.000 2.624 35 E HA 0.494 4.844 4.350 -0.000 0.000 0.210 35 E C -0.016 176.705 176.600 0.201 0.000 0.997 35 E CA -0.826 55.681 56.400 0.179 0.000 0.999 35 E CB -0.561 29.206 29.700 0.112 0.000 1.040 35 E HN 0.539 nan 8.360 nan 0.000 0.469 36 F N 1.029 121.036 119.950 0.096 0.000 2.450 36 F HA 0.366 4.893 4.527 -0.000 0.000 0.339 36 F C -1.559 174.272 175.800 0.052 0.000 1.146 36 F CA -2.092 55.954 58.000 0.076 0.000 1.267 36 F CB 0.943 39.978 39.000 0.059 0.000 1.178 36 F HN 0.026 nan 8.300 nan 0.000 0.585 37 P HA -0.073 nan 4.420 nan 0.000 0.266 37 P C -0.850 176.543 177.300 0.153 0.000 1.193 37 P CA 0.179 63.341 63.100 0.104 0.000 0.770 37 P CB 0.399 32.133 31.700 0.058 0.000 0.836 38 E N 1.699 121.973 120.200 0.123 0.000 1.972 38 E HA 0.136 4.486 4.350 -0.000 0.000 0.292 38 E C 0.007 176.687 176.600 0.133 0.000 1.193 38 E CA 0.018 56.502 56.400 0.139 0.000 1.228 38 E CB -0.331 29.439 29.700 0.118 0.000 1.167 38 E HN 0.217 nan 8.360 nan 0.000 0.479 39 V N -1.544 118.467 119.914 0.161 0.000 2.960 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.315 39 V C 0.037 176.293 176.094 0.270 0.000 1.087 39 V CA -1.353 61.055 62.300 0.180 0.000 0.982 39 V CB 1.658 33.562 31.823 0.135 0.000 1.039 39 V HN 0.301 nan 8.190 nan 0.000 0.437 40 F N 2.847 122.874 119.950 0.129 0.000 2.571 40 F HA 0.480 5.007 4.527 -0.000 0.000 0.390 40 F C 1.062 177.016 175.800 0.257 0.000 1.043 40 F CA 0.129 58.238 58.000 0.182 0.000 1.164 40 F CB 0.154 39.256 39.000 0.170 0.000 1.049 40 F HN 0.988 nan 8.300 nan 0.000 0.552 41 A N 5.174 128.008 122.820 0.024 0.000 2.425 41 A HA 0.169 4.489 4.320 -0.000 0.000 0.249 41 A C 1.234 178.652 177.584 -0.277 0.000 1.084 41 A CA -0.001 51.985 52.037 -0.084 0.000 0.781 41 A CB 0.467 19.400 19.000 -0.112 0.000 1.019 41 A HN 0.925 nan 8.150 nan 0.000 0.490 42 T N 2.560 117.055 114.554 -0.099 0.000 2.699 42 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 42 T C 2.060 176.598 174.700 -0.270 0.000 1.036 42 T CA 2.169 64.171 62.100 -0.163 0.000 1.147 42 T CB -0.441 68.456 68.868 0.049 0.000 0.862 42 T HN 0.935 nan 8.240 nan 0.000 0.446 43 G N 0.705 109.339 108.800 -0.276 0.000 2.442 43 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 43 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 43 G C 0.476 175.158 174.900 -0.363 0.000 1.141 43 G CA 0.316 45.225 45.100 -0.318 0.000 0.763 43 G HN 0.331 nan 8.290 nan 0.000 0.554 47 G N 0.671 109.427 108.800 -0.073 0.000 2.422 47 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 47 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 47 G C 0.679 175.618 174.900 0.064 0.000 1.146 47 G CA 1.408 46.497 45.100 -0.019 0.000 0.769 47 G HN 0.294 nan 8.290 nan 0.000 0.547 51 W N 3.016 124.181 121.300 -0.225 0.000 2.338 51 W HA -0.042 4.618 4.660 -0.000 0.000 0.304 51 W C 2.133 178.415 176.519 -0.395 0.000 1.212 51 W CA 2.590 59.790 57.345 -0.242 0.000 1.264 51 W CB -0.754 28.610 29.460 -0.160 0.000 1.142 51 W HN 0.176 nan 8.180 nan 0.000 0.512 52 A N -0.274 122.320 122.820 -0.377 0.000 1.883 52 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 52 A C 2.204 179.616 177.584 -0.287 0.000 1.186 52 A CA 2.259 54.071 52.037 -0.374 0.000 0.624 52 A CB -1.478 17.420 19.000 -0.169 0.000 0.822 52 A HN 0.337 nan 8.150 nan 0.000 0.444 53 C N -1.361 117.672 119.300 -0.444 0.000 2.429 53 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 53 C C 2.724 177.396 174.990 -0.529 0.000 1.262 53 C CA 0.952 59.439 59.018 -0.885 0.000 1.733 53 C CB -1.316 25.753 27.740 -1.119 0.000 2.010 53 C HN 0.455 nan 8.230 nan 0.000 0.483 54 V N 0.775 120.534 119.914 -0.259 0.000 2.343 54 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 54 V C 2.624 178.645 176.094 -0.122 0.000 1.051 54 V CA 1.858 64.092 62.300 -0.110 0.000 1.036 54 V CB -0.620 31.197 31.823 -0.010 0.000 0.654 54 V HN 0.512 nan 8.190 nan 0.000 0.451 55 R N -0.084 120.290 120.500 -0.209 0.000 2.075 55 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 55 R C 1.392 177.411 176.300 -0.468 0.000 1.126 55 R CA 0.968 56.866 56.100 -0.336 0.000 0.963 55 R CB -0.380 29.628 30.300 -0.487 0.000 0.858 55 R HN 0.540 nan 8.270 nan 0.000 0.435 59 P HA 0.081 nan 4.420 nan 0.000 0.237 59 P C 0.347 177.393 177.300 -0.424 0.000 1.178 59 P CA 0.997 63.900 63.100 -0.329 0.000 0.766 59 P CB -0.297 31.104 31.700 -0.500 0.000 0.876 60 Y N -1.330 118.971 120.300 0.001 0.000 2.467 60 Y HA 0.267 4.817 4.550 -0.000 0.000 0.250 60 Y C 1.089 176.992 175.900 0.005 0.000 1.155 60 Y CA -0.429 57.675 58.100 0.006 0.000 1.249 60 Y CB 0.035 38.503 38.460 0.014 0.000 1.146 60 Y HN -0.169 nan 8.280 nan 0.000 0.524 61 L N 1.378 122.663 121.223 0.104 0.000 2.312 61 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 61 L C 0.263 177.156 176.870 0.037 0.000 1.070 61 L CA -0.633 54.244 54.840 0.063 0.000 0.805 61 L CB 0.928 43.011 42.059 0.041 0.000 1.174 61 L HN 0.088 nan 8.230 nan 0.000 0.434 62 E N 2.993 123.218 120.200 0.041 0.000 2.373 62 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 62 E C -2.211 174.412 176.600 0.039 0.000 1.073 62 E CA -1.822 54.602 56.400 0.040 0.000 0.894 62 E CB 0.362 30.095 29.700 0.055 0.000 1.008 62 E HN 0.285 nan 8.360 nan 0.000 0.420 63 P HA -0.011 nan 4.420 nan 0.000 0.264 63 P C 0.644 177.976 177.300 0.053 0.000 1.183 63 P CA 1.046 64.166 63.100 0.033 0.000 0.763 63 P CB 0.312 32.028 31.700 0.026 0.000 0.807 64 G N 1.336 110.167 108.800 0.052 0.000 2.179 64 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 64 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 64 G C 0.046 175.002 174.900 0.094 0.000 0.977 64 G CA -0.168 44.977 45.100 0.074 0.000 0.641 64 G HN 0.564 nan 8.290 nan 0.000 0.533 65 E N -0.117 120.120 120.200 0.061 0.000 2.248 65 E HA 0.605 4.955 4.350 -0.000 0.000 0.272 65 E C 0.712 177.306 176.600 -0.009 0.000 1.008 65 E CA 0.011 56.420 56.400 0.014 0.000 0.856 65 E CB 1.553 31.247 29.700 -0.010 0.000 1.120 65 E HN 0.435 nan 8.360 nan 0.000 0.397 66 G N 0.233 109.003 108.800 -0.050 0.000 3.021 66 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 66 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 66 G C -1.144 173.700 174.900 -0.093 0.000 1.291 66 G CA -0.413 44.652 45.100 -0.058 0.000 0.834 66 G HN 0.518 nan 8.290 nan 0.000 0.564 67 S N -1.645 113.994 115.700 -0.103 0.000 2.607 67 S HA 0.800 5.270 4.470 -0.000 0.000 0.273 67 S C -1.942 172.571 174.600 -0.145 0.000 1.148 67 S CA -0.672 57.460 58.200 -0.112 0.000 0.833 67 S CB 2.126 65.300 63.200 -0.043 0.000 1.130 67 S HN 0.739 nan 8.310 nan 0.000 0.470 68 L N 1.164 122.298 121.223 -0.148 0.000 2.422 68 L HA 0.759 5.098 4.340 -0.000 0.000 0.264 68 L C 0.503 177.335 176.870 -0.063 0.000 0.984 68 L CA -0.090 54.665 54.840 -0.142 0.000 0.819 68 L CB 1.696 43.605 42.059 -0.250 0.000 1.330 68 L HN 1.158 nan 8.230 nan 0.000 0.410 69 G N 0.146 108.953 108.800 0.012 0.000 2.361 69 G HA2 0.414 4.374 3.960 -0.000 0.000 0.260 69 G HA3 0.414 4.374 3.960 -0.000 0.000 0.260 69 G C 0.577 175.496 174.900 0.031 0.000 1.261 69 G CA 0.435 45.588 45.100 0.088 0.000 0.897 69 G HN 0.764 nan 8.290 nan 0.000 0.499 70 T N -1.308 113.232 114.554 -0.024 0.000 2.985 70 T HA 0.602 4.952 4.350 -0.000 0.000 0.254 70 T C 0.648 175.360 174.700 0.019 0.000 1.021 70 T CA 0.597 62.693 62.100 -0.007 0.000 0.957 70 T CB 0.493 69.344 68.868 -0.029 0.000 1.047 70 T HN 1.417 nan 8.240 nan 0.000 0.511 71 A N 0.388 123.230 122.820 0.038 0.000 2.594 71 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 71 A C -2.105 175.590 177.584 0.185 0.000 1.056 71 A CA -0.858 51.225 52.037 0.077 0.000 0.693 71 A CB 1.188 20.213 19.000 0.041 0.000 1.278 71 A HN 0.454 nan 8.150 nan 0.000 0.408 72 I N 0.565 121.228 120.570 0.156 0.000 2.644 72 I HA 0.668 4.838 4.170 -0.000 0.000 0.291 72 I C -1.373 174.800 176.117 0.093 0.000 1.180 72 I CA -0.065 61.336 61.300 0.168 0.000 1.040 72 I CB 1.930 39.999 38.000 0.117 0.000 1.255 72 I HN 0.979 nan 8.210 nan 0.000 0.422 73 C N 8.652 128.006 119.300 0.089 0.000 2.789 73 C HA 0.827 5.287 4.460 -0.000 0.000 0.324 73 C C -1.158 173.869 174.990 0.060 0.000 1.042 73 C CA -0.224 58.832 59.018 0.065 0.000 1.396 73 C CB -0.314 27.463 27.740 0.062 0.000 1.870 73 C HN 0.689 nan 8.230 nan 0.000 0.470 74 V N 3.317 123.259 119.914 0.047 0.000 2.971 74 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 74 V C 0.052 176.178 176.094 0.053 0.000 1.130 74 V CA -0.291 62.036 62.300 0.044 0.000 0.964 74 V CB 1.487 33.320 31.823 0.018 0.000 1.029 74 V HN 0.756 nan 8.190 nan 0.000 0.427 75 T N -0.442 114.152 114.554 0.066 0.000 2.847 75 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 75 T C -0.323 174.464 174.700 0.144 0.000 0.984 75 T CA -0.224 61.932 62.100 0.093 0.000 0.988 75 T CB 1.017 69.936 68.868 0.084 0.000 1.040 75 T HN 1.147 nan 8.240 nan 0.000 0.528 76 H N 0.350 119.440 119.070 0.034 0.000 3.036 76 H HA 0.331 4.887 4.556 -0.000 0.000 0.295 76 H C 0.585 175.937 175.328 0.040 0.000 1.124 76 H CA -0.599 55.471 56.048 0.038 0.000 1.507 76 H CB 0.909 30.686 29.762 0.026 0.000 1.591 76 H HN 0.911 nan 8.280 nan 0.000 0.510 77 T N 0.937 115.594 114.554 0.172 0.000 3.014 77 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 77 T C 0.673 175.387 174.700 0.024 0.000 1.060 77 T CA 0.258 62.400 62.100 0.071 0.000 1.040 77 T CB 0.684 69.598 68.868 0.076 0.000 0.971 77 T HN 0.409 nan 8.240 nan 0.000 0.497 78 A N 0.424 123.261 122.820 0.029 0.000 2.587 78 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 78 A C -0.846 176.724 177.584 -0.023 0.000 1.087 78 A CA -0.739 51.295 52.037 -0.004 0.000 0.692 78 A CB 1.232 20.238 19.000 0.010 0.000 1.291 78 A HN 0.638 nan 8.150 nan 0.000 0.407 79 A N 0.356 123.161 122.820 -0.025 0.000 2.312 79 A HA 0.799 5.119 4.320 -0.000 0.000 0.328 79 A C -0.128 177.492 177.584 0.061 0.000 1.158 79 A CA -0.354 51.684 52.037 0.002 0.000 0.821 79 A CB 0.614 19.606 19.000 -0.013 0.000 1.170 79 A HN 0.914 nan 8.150 nan 0.000 0.490 80 T N 4.602 119.233 114.554 0.129 0.000 2.864 80 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 80 T C -2.780 171.974 174.700 0.090 0.000 1.011 80 T CA -0.864 61.296 62.100 0.101 0.000 0.975 80 T CB 1.445 70.392 68.868 0.132 0.000 0.962 80 T HN 0.560 nan 8.240 nan 0.000 0.448 81 P HA 0.376 nan 4.420 nan 0.000 0.276 81 P C -2.817 174.470 177.300 -0.022 0.000 1.252 81 P CA -1.984 61.131 63.100 0.024 0.000 0.802 81 P CB -0.416 31.288 31.700 0.008 0.000 1.035 82 P HA 0.103 nan 4.420 nan 0.000 0.267 82 P C 1.033 178.272 177.300 -0.103 0.000 1.200 82 P CA 1.244 64.290 63.100 -0.089 0.000 0.772 82 P CB -0.131 31.527 31.700 -0.069 0.000 0.855 83 G N 0.866 109.575 108.800 -0.152 0.000 2.254 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 83 G C -0.021 174.794 174.900 -0.142 0.000 1.003 83 G CA -0.393 44.626 45.100 -0.136 0.000 0.622 83 G HN 0.452 nan 8.290 nan 0.000 0.507 84 L N 1.661 122.797 121.223 -0.144 0.000 2.439 84 L HA 0.519 4.859 4.340 -0.000 0.000 0.261 84 L C 0.523 177.282 176.870 -0.185 0.000 1.153 84 L CA -0.195 54.563 54.840 -0.136 0.000 0.808 84 L CB 1.117 43.112 42.059 -0.107 0.000 1.126 84 L HN 0.124 nan 8.230 nan 0.000 0.460 85 T N 1.615 116.080 114.554 -0.147 0.000 2.744 85 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 85 T C -0.115 174.517 174.700 -0.114 0.000 0.957 85 T CA -0.427 61.578 62.100 -0.157 0.000 1.002 85 T CB 1.262 70.055 68.868 -0.125 0.000 0.919 85 T HN 0.169 nan 8.240 nan 0.000 0.468 86 V N 4.462 124.296 119.914 -0.134 0.000 2.432 86 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 86 V C 0.567 176.638 176.094 -0.039 0.000 1.043 86 V CA -0.445 61.814 62.300 -0.069 0.000 0.925 86 V CB 1.295 33.054 31.823 -0.107 0.000 0.985 86 V HN 0.929 nan 8.190 nan 0.000 0.466 87 T N 5.095 119.651 114.554 0.002 0.000 2.756 87 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 87 T C -0.202 174.505 174.700 0.012 0.000 0.985 87 T CA -0.256 61.827 62.100 -0.027 0.000 0.955 87 T CB 1.250 70.102 68.868 -0.027 0.000 0.930 87 T HN 0.334 nan 8.240 nan 0.000 0.451 88 V N 4.222 124.137 119.914 0.002 0.000 2.439 88 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 88 V C 0.491 176.574 176.094 -0.018 0.000 1.039 88 V CA -0.504 61.816 62.300 0.033 0.000 0.913 88 V CB 1.677 33.551 31.823 0.085 0.000 0.983 88 V HN 0.903 nan 8.190 nan 0.000 0.460 89 T N 4.522 119.080 114.554 0.007 0.000 2.770 89 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 89 T C -0.086 174.659 174.700 0.075 0.000 0.988 89 T CA -0.276 61.828 62.100 0.007 0.000 0.957 89 T CB 1.382 70.258 68.868 0.015 0.000 0.930 89 T HN 0.872 nan 8.240 nan 0.000 0.443 90 A N 3.189 126.083 122.820 0.124 0.000 2.287 90 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 90 A C -0.186 177.637 177.584 0.399 0.000 1.220 90 A CA -0.725 51.459 52.037 0.244 0.000 0.835 90 A CB 0.739 19.802 19.000 0.105 0.000 1.180 90 A HN 0.795 nan 8.150 nan 0.000 0.500 91 E N 3.099 123.543 120.200 0.406 0.000 2.176 91 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 91 E C -1.392 175.323 176.600 0.193 0.000 0.893 91 E CA -0.783 55.788 56.400 0.285 0.000 0.761 91 E CB 1.223 31.008 29.700 0.141 0.000 1.133 91 E HN 0.623 nan 8.360 nan 0.000 0.409 92 L N 5.254 126.433 121.223 -0.074 0.000 2.462 92 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 92 L C 0.914 177.588 176.870 -0.328 0.000 1.166 92 L CA 0.744 55.232 54.840 -0.587 0.000 0.880 92 L CB 0.387 42.028 42.059 -0.695 0.000 1.142 92 L HN 0.665 nan 8.230 nan 0.000 0.473 93 R N 2.044 122.335 120.500 -0.348 0.000 2.146 93 R HA 0.256 4.596 4.340 -0.000 0.000 0.206 93 R C -0.173 176.004 176.300 -0.205 0.000 1.049 93 R CA 0.775 56.756 56.100 -0.198 0.000 1.029 93 R CB 0.223 30.444 30.300 -0.131 0.000 0.949 93 R HN 0.809 nan 8.270 nan 0.000 0.471 94 S N -1.063 114.470 115.700 -0.279 0.000 2.565 94 S HA 0.389 4.858 4.470 -0.000 0.000 0.274 94 S C -1.108 173.334 174.600 -0.263 0.000 1.144 94 S CA -1.014 57.053 58.200 -0.222 0.000 0.849 94 S CB 2.197 65.306 63.200 -0.151 0.000 1.103 94 S HN -0.144 nan 8.310 nan 0.000 0.455 95 V N 1.628 121.422 119.914 -0.201 0.000 2.409 95 V HA 0.536 4.656 4.120 -0.000 0.000 0.290 95 V C -0.848 175.175 176.094 -0.119 0.000 1.017 95 V CA -0.353 61.841 62.300 -0.177 0.000 0.841 95 V CB 1.313 33.029 31.823 -0.179 0.000 1.003 95 V HN 0.976 nan 8.190 nan 0.000 0.426 96 E N 3.928 124.068 120.200 -0.099 0.000 2.795 96 E HA 0.570 4.920 4.350 -0.000 0.000 0.226 96 E C 0.827 177.394 176.600 -0.055 0.000 1.088 96 E CA 0.259 56.617 56.400 -0.070 0.000 0.812 96 E CB 1.476 31.138 29.700 -0.063 0.000 1.328 96 E HN 0.938 nan 8.360 nan 0.000 0.410 97 G N 2.457 111.227 108.800 -0.049 0.000 2.595 97 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.297 97 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.297 97 G C 0.902 175.777 174.900 -0.042 0.000 1.181 97 G CA 0.452 45.531 45.100 -0.036 0.000 0.963 97 G HN 0.478 nan 8.290 nan 0.000 0.541 98 R N 1.173 121.649 120.500 -0.040 0.000 2.275 98 R HA 0.232 4.572 4.340 -0.000 0.000 0.199 98 R C 1.569 177.838 176.300 -0.052 0.000 0.989 98 R CA 0.951 57.021 56.100 -0.050 0.000 1.016 98 R CB 0.029 30.298 30.300 -0.051 0.000 0.918 98 R HN 0.482 nan 8.270 nan 0.000 0.473 99 R N 0.761 121.228 120.500 -0.055 0.000 2.265 99 R HA 0.251 4.591 4.340 -0.000 0.000 0.319 99 R C -1.292 174.957 176.300 -0.084 0.000 1.006 99 R CA -0.476 55.589 56.100 -0.059 0.000 0.880 99 R CB 0.574 30.841 30.300 -0.055 0.000 1.077 99 R HN -0.047 nan 8.270 nan 0.000 0.454 100 L N 2.723 123.903 121.223 -0.072 0.000 2.341 100 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 100 L C -0.517 176.230 176.870 -0.204 0.000 1.005 100 L CA -0.160 54.580 54.840 -0.166 0.000 0.818 100 L CB 2.258 44.283 42.059 -0.055 0.000 1.259 100 L HN 0.606 nan 8.230 nan 0.000 0.418 101 S N 1.526 117.000 115.700 -0.376 0.000 2.472 101 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 101 S C -1.388 172.946 174.600 -0.443 0.000 1.099 101 S CA -0.573 57.479 58.200 -0.246 0.000 1.077 101 S CB 0.805 63.915 63.200 -0.151 0.000 1.031 101 S HN 0.386 nan 8.310 nan 0.000 0.487 102 W N 1.454 122.749 121.300 -0.008 0.000 2.844 102 W HA 0.570 5.230 4.660 0.000 0.000 0.340 102 W C 0.162 176.713 176.519 0.053 0.000 1.093 102 W CA -0.903 56.464 57.345 0.037 0.000 1.212 102 W CB 1.057 30.571 29.460 0.090 0.000 1.422 102 W HN 0.407 nan 8.180 nan 0.000 0.515 103 R N 2.244 122.911 120.500 0.278 0.000 2.312 103 R HA 0.643 4.983 4.340 -0.000 0.000 0.311 103 R C -0.983 175.456 176.300 0.231 0.000 1.004 103 R CA -0.488 55.733 56.100 0.202 0.000 0.902 103 R CB 0.967 31.341 30.300 0.122 0.000 1.073 103 R HN 0.489 nan 8.270 nan 0.000 0.457 104 V N 0.842 120.861 119.914 0.176 0.000 2.656 104 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 104 V C -0.658 175.491 176.094 0.093 0.000 1.051 104 V CA -0.710 61.669 62.300 0.131 0.000 0.893 104 V CB 1.730 33.613 31.823 0.100 0.000 0.999 104 V HN 0.906 nan 8.190 nan 0.000 0.426 105 S N 2.015 117.762 115.700 0.079 0.000 2.579 105 S HA 1.012 5.482 4.470 -0.000 0.000 0.272 105 S C -0.522 174.124 174.600 0.076 0.000 1.141 105 S CA -0.310 57.935 58.200 0.075 0.000 0.843 105 S CB 1.836 65.081 63.200 0.075 0.000 1.122 105 S HN 2.352 nan 8.310 nan 0.000 0.468 106 A N 0.694 123.570 122.820 0.094 0.000 2.549 106 A HA 0.845 5.164 4.320 -0.000 0.000 0.297 106 A C -1.391 176.288 177.584 0.159 0.000 1.061 106 A CA -0.588 51.516 52.037 0.112 0.000 0.690 106 A CB 1.362 20.424 19.000 0.104 0.000 1.287 106 A HN 1.199 nan 8.150 nan 0.000 0.402 107 H N 0.344 119.435 119.070 0.036 0.000 2.894 107 H HA 0.505 5.061 4.556 -0.000 0.000 0.367 107 H C -0.693 174.642 175.328 0.011 0.000 1.144 107 H CA -0.231 55.833 56.048 0.027 0.000 1.180 107 H CB 1.801 31.568 29.762 0.009 0.000 1.758 107 H HN 0.605 nan 8.280 nan 0.000 0.541 108 D N 2.535 122.790 120.400 -0.242 0.000 2.368 108 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 108 D C 1.480 177.735 176.300 -0.076 0.000 1.112 108 D CA 0.440 54.370 54.000 -0.116 0.000 0.834 108 D CB 0.383 41.123 40.800 -0.099 0.000 0.953 108 D HN 0.915 nan 8.370 nan 0.000 0.505 109 G N -0.645 108.181 108.800 0.044 0.000 2.268 109 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.240 109 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.240 109 G C 0.943 175.913 174.900 0.117 0.000 1.010 109 G CA 0.323 45.542 45.100 0.198 0.000 0.618 109 G HN 0.338 nan 8.290 nan 0.000 0.516 110 V N 0.171 120.024 119.914 -0.103 0.000 2.743 110 V HA 0.307 4.427 4.120 -0.000 0.000 0.237 110 V C 0.692 176.691 176.094 -0.158 0.000 1.113 110 V CA 1.561 63.816 62.300 -0.075 0.000 1.141 110 V CB 0.265 32.049 31.823 -0.064 0.000 0.873 110 V HN 0.374 nan 8.190 nan 0.000 0.486 111 D N -0.051 120.139 120.400 -0.350 0.000 2.527 111 D HA 0.327 4.967 4.640 -0.000 0.000 0.233 111 D C -0.660 175.324 176.300 -0.527 0.000 1.063 111 D CA -0.416 53.410 54.000 -0.290 0.000 0.880 111 D CB 2.457 43.182 40.800 -0.125 0.000 1.457 111 D HN 0.242 nan 8.370 nan 0.000 0.475 112 E N 0.961 121.068 120.200 -0.154 0.000 2.376 112 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 112 E C 0.811 177.425 176.600 0.024 0.000 1.009 112 E CA -0.024 56.394 56.400 0.030 0.000 0.902 112 E CB 0.542 30.331 29.700 0.148 0.000 0.972 112 E HN 0.506 nan 8.360 nan 0.000 0.439 113 I N 0.947 121.560 120.570 0.072 0.000 4.181 113 I HA 0.519 4.689 4.170 -0.000 0.000 0.331 113 I C 0.541 176.783 176.117 0.208 0.000 1.312 113 I CA -0.144 61.246 61.300 0.151 0.000 1.146 113 I CB 0.931 39.050 38.000 0.197 0.000 1.074 113 I HN 0.467 nan 8.210 nan 0.000 0.402 114 G N 0.827 109.706 108.800 0.131 0.000 2.361 114 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 114 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 114 G C -1.336 173.610 174.900 0.077 0.000 1.544 114 G CA 0.050 45.212 45.100 0.103 0.000 0.860 114 G HN 0.530 nan 8.290 nan 0.000 0.610 115 S N -0.912 114.829 115.700 0.069 0.000 2.567 115 S HA 1.024 5.494 4.470 -0.000 0.000 0.270 115 S C 0.055 174.694 174.600 0.065 0.000 1.152 115 S CA 0.489 58.730 58.200 0.068 0.000 0.835 115 S CB 1.615 64.858 63.200 0.071 0.000 1.115 115 S HN 2.814 nan 8.310 nan 0.000 0.459 116 G N 0.811 109.655 108.800 0.073 0.000 2.455 116 G HA2 0.543 4.503 3.960 -0.000 0.000 0.223 116 G HA3 0.543 4.503 3.960 -0.000 0.000 0.223 116 G C -0.678 174.284 174.900 0.103 0.000 1.226 116 G CA 0.251 45.397 45.100 0.077 0.000 0.948 116 G HN 1.938 nan 8.290 nan 0.000 0.478 117 T N -2.769 111.854 114.554 0.116 0.000 2.916 117 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 117 T C -1.120 173.718 174.700 0.230 0.000 1.055 117 T CA -0.487 61.707 62.100 0.157 0.000 1.009 117 T CB 2.394 71.328 68.868 0.110 0.000 1.118 117 T HN 1.460 nan 8.240 nan 0.000 0.497 118 H N -0.254 118.906 119.070 0.150 0.000 3.026 118 H HA 0.621 5.177 4.556 -0.000 0.000 0.352 118 H C -1.611 173.857 175.328 0.234 0.000 1.090 118 H CA -0.420 55.716 56.048 0.146 0.000 1.268 118 H CB 1.811 31.633 29.762 0.100 0.000 1.816 118 H HN 0.723 nan 8.280 nan 0.000 0.518 119 E N 3.037 123.070 120.200 -0.279 0.000 2.212 119 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 119 E C -0.554 175.816 176.600 -0.383 0.000 0.902 119 E CA -0.791 55.490 56.400 -0.199 0.000 0.779 119 E CB 1.714 31.368 29.700 -0.076 0.000 1.172 119 E HN 0.461 nan 8.360 nan 0.000 0.409 120 R N 1.033 121.442 120.500 -0.152 0.000 2.807 120 R HA 0.839 5.179 4.340 -0.000 0.000 0.276 120 R C -1.142 175.130 176.300 -0.047 0.000 0.979 120 R CA -1.253 54.785 56.100 -0.103 0.000 0.928 120 R CB 2.126 32.425 30.300 -0.003 0.000 1.191 120 R HN 0.501 nan 8.270 nan 0.000 0.471 121 A N 1.955 124.734 122.820 -0.067 0.000 2.318 121 A HA 0.483 4.803 4.320 -0.000 0.000 0.324 121 A C -0.280 177.246 177.584 -0.097 0.000 1.170 121 A CA -0.664 51.328 52.037 -0.075 0.000 0.810 121 A CB 1.229 20.178 19.000 -0.084 0.000 1.198 121 A HN 0.414 nan 8.150 nan 0.000 0.484 122 V N 3.917 123.777 119.914 -0.091 0.000 2.555 122 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 122 V C 0.326 176.303 176.094 -0.194 0.000 1.044 122 V CA 0.365 62.592 62.300 -0.122 0.000 1.026 122 V CB 0.179 31.943 31.823 -0.099 0.000 0.981 122 V HN 0.751 nan 8.190 nan 0.000 0.480 123 I N 1.314 121.745 120.570 -0.232 0.000 2.892 123 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 123 I C -0.590 175.364 176.117 -0.271 0.000 1.078 123 I CA -0.924 60.224 61.300 -0.254 0.000 1.032 123 I CB 2.362 40.190 38.000 -0.287 0.000 1.229 123 I HN 0.454 nan 8.210 nan 0.000 0.435 124 H N 4.537 123.624 119.070 0.027 0.000 2.594 124 H HA 0.368 4.924 4.556 -0.000 0.000 0.304 124 H C 0.619 176.001 175.328 0.090 0.000 1.068 124 H CA -0.359 55.718 56.048 0.048 0.000 1.308 124 H CB 2.299 32.093 29.762 0.052 0.000 1.409 124 H HN 0.667 nan 8.280 nan 0.000 0.460 125 L N 1.565 122.889 121.223 0.169 0.000 2.012 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 125 L C 2.351 179.334 176.870 0.189 0.000 1.073 125 L CA 1.457 56.396 54.840 0.166 0.000 0.748 125 L CB -0.140 41.980 42.059 0.103 0.000 0.891 125 L HN 0.622 nan 8.230 nan 0.000 0.431 126 E N -0.063 120.222 120.200 0.140 0.000 2.077 126 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 126 E C 2.189 178.847 176.600 0.097 0.000 0.989 126 E CA 1.298 57.756 56.400 0.097 0.000 0.800 126 E CB 0.066 29.804 29.700 0.063 0.000 0.746 126 E HN 0.312 nan 8.360 nan 0.000 0.452 127 K N 0.071 120.551 120.400 0.133 0.000 2.062 127 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 127 K C 1.989 178.671 176.600 0.135 0.000 1.051 127 K CA 0.888 57.245 56.287 0.116 0.000 0.941 127 K CB -0.184 32.396 32.500 0.134 0.000 0.719 127 K HN 0.031 nan 8.250 nan 0.000 0.440 128 F N 2.373 122.357 119.950 0.057 0.000 2.102 128 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 128 F C 1.748 177.563 175.800 0.025 0.000 1.105 128 F CA 1.564 59.587 58.000 0.038 0.000 1.239 128 F CB -0.343 38.677 39.000 0.034 0.000 0.991 128 F HN 0.125 nan 8.300 nan 0.000 0.474 129 N N 0.867 119.578 118.700 0.018 0.000 2.149 129 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 129 N C 1.992 177.427 175.510 -0.123 0.000 1.019 129 N CA 1.458 54.463 53.050 -0.074 0.000 0.857 129 N CB -0.826 37.685 38.487 0.041 0.000 0.997 129 N HN 0.447 nan 8.380 nan 0.000 0.426 130 A N 1.319 124.095 122.820 -0.073 0.000 1.902 130 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 130 A C 2.135 179.654 177.584 -0.108 0.000 1.181 130 A CA 1.310 53.307 52.037 -0.067 0.000 0.623 130 A CB -0.308 18.675 19.000 -0.028 0.000 0.818 130 A HN 0.251 nan 8.150 nan 0.000 0.443 131 K N -0.456 119.850 120.400 -0.157 0.000 2.148 131 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 131 K C 1.833 178.285 176.600 -0.246 0.000 1.050 131 K CA 1.203 57.381 56.287 -0.180 0.000 0.942 131 K CB -0.264 32.129 32.500 -0.179 0.000 0.724 131 K HN 0.312 nan 8.250 nan 0.000 0.446 132 V N 1.048 120.734 119.914 -0.379 0.000 2.307 132 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 132 V C 2.283 178.276 176.094 -0.168 0.000 1.045 132 V CA 1.621 63.724 62.300 -0.328 0.000 1.024 132 V CB -0.395 31.184 31.823 -0.408 0.000 0.651 132 V HN 0.206 nan 8.190 nan 0.000 0.449 133 R N 0.408 120.827 120.500 -0.135 0.000 2.091 133 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 133 R C 2.483 178.743 176.300 -0.066 0.000 1.136 133 R CA 2.111 58.163 56.100 -0.080 0.000 0.959 133 R CB -0.719 29.543 30.300 -0.062 0.000 0.856 133 R HN 0.651 nan 8.270 nan 0.000 0.437 134 Q N 0.583 120.340 119.800 -0.073 0.000 2.437 134 Q HA -0.082 4.258 4.340 -0.000 0.000 0.210 134 Q C 1.738 177.708 176.000 -0.050 0.000 0.972 134 Q CA 1.726 57.496 55.803 -0.054 0.000 0.903 134 Q CB -0.397 28.310 28.738 -0.051 0.000 0.967 134 Q HN 0.400 nan 8.270 nan 0.000 0.486 135 K N -0.579 119.783 120.400 -0.063 0.000 2.354 135 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 135 K C -0.174 176.402 176.600 -0.041 0.000 1.038 135 K CA 0.303 56.559 56.287 -0.052 0.000 1.052 135 K CB 0.699 33.159 32.500 -0.067 0.000 0.861 135 K HN 0.416 nan 8.250 nan 0.000 0.535 136 T N 3.544 118.073 114.554 -0.043 0.000 2.814 136 T HA 0.210 4.560 4.350 -0.000 0.000 0.297 136 T C -2.062 172.624 174.700 -0.023 0.000 0.956 136 T CA -1.184 60.897 62.100 -0.032 0.000 1.123 136 T CB 1.207 70.055 68.868 -0.034 0.000 0.902 136 T HN 0.141 nan 8.240 nan 0.000 0.528 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726