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 1i9h_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK P 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.525 177.584 -0.099 0.000 1.274 15 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 15 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 16 G N 0.237 108.961 108.800 -0.126 0.000 2.394 16 G HA2 0.096 4.056 3.960 -0.000 0.000 0.215 16 G HA3 0.096 4.056 3.960 -0.000 0.000 0.215 16 G C 1.346 176.113 174.900 -0.223 0.000 1.165 16 G CA 1.404 46.456 45.100 -0.080 0.000 0.784 16 G HN 0.501 nan 8.290 nan 0.000 0.535 17 I N 0.964 121.208 120.570 -0.543 0.000 2.286 17 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 17 I C 1.098 177.179 176.117 -0.060 0.000 1.104 17 I CA 0.328 61.403 61.300 -0.376 0.000 1.397 17 I CB -0.652 36.946 38.000 -0.671 0.000 1.072 17 I HN -0.064 nan 8.210 nan 0.000 0.417 18 T N 1.855 116.298 114.554 -0.185 0.000 2.908 18 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 18 T C 0.345 174.982 174.700 -0.106 0.000 1.019 18 T CA 0.842 62.846 62.100 -0.160 0.000 1.152 18 T CB 0.576 69.347 68.868 -0.162 0.000 0.966 18 T HN 0.695 nan 8.240 nan 0.000 0.540 19 G N 2.427 111.139 108.800 -0.146 0.000 2.302 19 G HA2 0.293 4.253 3.960 -0.000 0.000 0.264 19 G HA3 0.293 4.253 3.960 -0.000 0.000 0.264 19 G C -1.032 173.711 174.900 -0.262 0.000 1.335 19 G CA -0.848 44.120 45.100 -0.220 0.000 0.982 19 G HN 0.716 nan 8.290 nan 0.000 0.473 20 T N 0.637 114.965 114.554 -0.376 0.000 2.807 20 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 20 T C -1.197 173.208 174.700 -0.493 0.000 0.993 20 T CA 0.025 61.904 62.100 -0.368 0.000 0.970 20 T CB 1.155 69.832 68.868 -0.317 0.000 0.950 20 T HN 0.508 nan 8.240 nan 0.000 0.441 21 W N 1.400 122.422 121.300 -0.462 0.000 2.929 21 W HA 0.734 5.393 4.660 -0.000 0.000 0.345 21 W C -1.343 174.939 176.519 -0.396 0.000 1.151 21 W CA -0.898 56.316 57.345 -0.218 0.000 1.111 21 W CB 1.081 30.619 29.460 0.131 0.000 1.449 21 W HN 0.506 nan 8.180 nan 0.000 0.572 22 Y N 1.328 121.980 120.300 0.587 0.000 2.513 22 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 22 Y C 0.171 176.210 175.900 0.233 0.000 1.055 22 Y CA -1.488 56.830 58.100 0.364 0.000 1.020 22 Y CB 1.408 39.972 38.460 0.173 0.000 1.301 22 Y HN 0.428 nan 8.280 nan 0.000 0.453 23 N N 0.463 119.226 118.700 0.106 0.000 2.530 23 N HA 0.137 4.877 4.740 -0.000 0.000 0.283 23 N C 0.796 176.285 175.510 -0.034 0.000 1.238 23 N CA -0.747 52.126 53.050 -0.295 0.000 0.971 23 N CB 0.429 38.428 38.487 -0.815 0.000 1.195 23 N HN 0.590 nan 8.380 nan 0.000 0.583 24 Q N -0.176 119.599 119.800 -0.041 0.000 2.297 24 Q HA -0.084 4.256 4.340 -0.000 0.000 0.208 24 Q C 1.124 177.142 176.000 0.030 0.000 0.981 24 Q CA 1.465 57.280 55.803 0.021 0.000 0.876 24 Q CB -0.765 27.995 28.738 0.037 0.000 0.921 24 Q HN 0.762 nan 8.270 nan 0.000 0.446 25 L N -0.404 120.840 121.223 0.036 0.000 2.492 25 L HA 0.201 4.540 4.340 -0.000 0.000 0.223 25 L C 1.279 178.181 176.870 0.053 0.000 1.132 25 L CA 0.537 55.407 54.840 0.049 0.000 0.850 25 L CB -0.152 41.948 42.059 0.069 0.000 0.966 25 L HN 0.480 nan 8.230 nan 0.000 0.454 26 G N -0.689 108.152 108.800 0.069 0.000 2.144 26 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 26 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 26 G C 0.243 175.227 174.900 0.141 0.000 0.988 26 G CA 0.104 45.240 45.100 0.059 0.000 0.659 26 G HN 0.253 nan 8.290 nan 0.000 0.522 27 S N 0.389 116.203 115.700 0.190 0.000 2.592 27 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 27 S C 0.478 175.231 174.600 0.255 0.000 1.326 27 S CA 0.398 58.714 58.200 0.192 0.000 1.024 27 S CB 1.337 64.681 63.200 0.239 0.000 0.921 27 S HN 0.420 nan 8.310 nan 0.000 0.527 28 T N 2.889 117.481 114.554 0.064 0.000 2.794 28 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 28 T C -1.101 173.421 174.700 -0.297 0.000 0.987 28 T CA -0.253 61.843 62.100 -0.006 0.000 0.993 28 T CB 0.349 69.282 68.868 0.109 0.000 0.939 28 T HN 0.425 nan 8.240 nan 0.000 0.449 29 F N 4.650 124.330 119.950 -0.450 0.000 2.500 29 F HA 0.596 5.123 4.527 -0.000 0.000 0.349 29 F C -1.314 174.285 175.800 -0.334 0.000 1.127 29 F CA -1.740 55.958 58.000 -0.503 0.000 0.998 29 F CB 0.398 39.028 39.000 -0.616 0.000 1.237 29 F HN 0.438 nan 8.300 nan 0.000 0.439 30 I N 7.383 127.615 120.570 -0.564 0.000 2.330 30 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 30 I C -0.824 174.871 176.117 -0.703 0.000 1.001 30 I CA -0.930 60.053 61.300 -0.528 0.000 1.193 30 I CB 1.504 39.330 38.000 -0.289 0.000 1.345 30 I HN 0.383 nan 8.210 nan 0.000 0.461 31 V N 5.470 124.915 119.914 -0.781 0.000 3.040 31 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 31 V C -0.561 175.291 176.094 -0.405 0.000 1.115 31 V CA -0.038 61.838 62.300 -0.706 0.000 0.998 31 V CB 2.814 33.968 31.823 -1.116 0.000 1.042 31 V HN 0.738 nan 8.190 nan 0.000 0.433 32 T N 4.401 118.772 114.554 -0.305 0.000 2.841 32 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 32 T C -0.533 174.053 174.700 -0.190 0.000 0.991 32 T CA 0.005 61.979 62.100 -0.210 0.000 0.966 32 T CB 1.432 70.215 68.868 -0.143 0.000 0.962 32 T HN 1.108 nan 8.240 nan 0.000 0.438 33 A N 2.548 125.244 122.820 -0.208 0.000 2.260 33 A HA 0.779 5.099 4.320 -0.000 0.000 0.314 33 A C 0.691 178.278 177.584 0.005 0.000 1.257 33 A CA -0.590 51.324 52.037 -0.206 0.000 0.871 33 A CB 0.353 19.005 19.000 -0.580 0.000 1.166 33 A HN 0.944 nan 8.150 nan 0.000 0.522 34 G N 0.253 109.145 108.800 0.153 0.000 2.504 34 G HA2 0.493 4.453 3.960 -0.000 0.000 0.288 34 G HA3 0.493 4.453 3.960 -0.000 0.000 0.288 34 G C 0.991 175.995 174.900 0.174 0.000 1.182 34 G CA 0.091 45.265 45.100 0.123 0.000 0.894 34 G HN 1.266 nan 8.290 nan 0.000 0.521 35 A N 0.393 123.265 122.820 0.086 0.000 2.019 35 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 35 A C 1.715 179.301 177.584 0.003 0.000 1.164 35 A CA 1.890 53.962 52.037 0.058 0.000 0.644 35 A CB -0.166 18.852 19.000 0.030 0.000 0.805 35 A HN 0.626 nan 8.150 nan 0.000 0.449 36 D N -1.913 118.482 120.400 -0.009 0.000 2.336 36 D HA 0.277 4.916 4.640 -0.000 0.000 0.228 36 D C 1.065 177.293 176.300 -0.119 0.000 1.120 36 D CA 0.673 54.643 54.000 -0.051 0.000 0.839 36 D CB -0.653 40.132 40.800 -0.024 0.000 0.932 36 D HN 0.703 nan 8.370 nan 0.000 0.509 37 G N -0.418 108.251 108.800 -0.218 0.000 2.157 37 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.248 37 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.248 37 G C 0.418 175.243 174.900 -0.125 0.000 0.979 37 G CA 0.042 44.817 45.100 -0.542 0.000 0.650 37 G HN 0.812 nan 8.290 nan 0.000 0.529 38 A N -0.060 122.814 122.820 0.091 0.000 2.316 38 A HA 0.820 5.140 4.320 -0.000 0.000 0.284 38 A C 0.166 177.874 177.584 0.207 0.000 1.115 38 A CA -0.174 51.946 52.037 0.139 0.000 0.812 38 A CB 0.684 19.726 19.000 0.070 0.000 1.064 38 A HN 0.826 nan 8.150 nan 0.000 0.489 39 L N 2.018 123.330 121.223 0.148 0.000 2.362 39 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 39 L C 0.095 176.974 176.870 0.015 0.000 0.998 39 L CA -0.457 54.419 54.840 0.060 0.000 0.820 39 L CB 2.317 44.424 42.059 0.079 0.000 1.270 39 L HN 0.949 nan 8.230 nan 0.000 0.415 40 T N -0.663 113.859 114.554 -0.054 0.000 2.883 40 T HA 0.947 5.297 4.350 -0.000 0.000 0.301 40 T C -0.268 174.357 174.700 -0.125 0.000 1.158 40 T CA -0.258 61.810 62.100 -0.053 0.000 1.007 40 T CB 2.704 71.551 68.868 -0.034 0.000 1.186 40 T HN 0.958 nan 8.240 nan 0.000 0.499 41 G N 0.669 109.409 108.800 -0.100 0.000 2.344 41 G HA2 0.524 4.484 3.960 -0.000 0.000 0.282 41 G HA3 0.524 4.484 3.960 -0.000 0.000 0.282 41 G C -0.816 174.044 174.900 -0.067 0.000 1.281 41 G CA -0.077 44.935 45.100 -0.146 0.000 0.877 41 G HN 1.682 nan 8.290 nan 0.000 0.494 42 T N -2.619 111.891 114.554 -0.073 0.000 2.906 42 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 42 T C -1.522 173.248 174.700 0.116 0.000 1.061 42 T CA -0.633 61.494 62.100 0.045 0.000 1.000 42 T CB 2.478 71.366 68.868 0.034 0.000 1.103 42 T HN 1.173 nan 8.240 nan 0.000 0.486 43 Y N 0.516 120.894 120.300 0.130 0.000 2.446 43 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 43 Y C -0.457 175.642 175.900 0.332 0.000 0.984 43 Y CA -0.923 57.300 58.100 0.206 0.000 1.058 43 Y CB 2.128 40.687 38.460 0.165 0.000 1.220 43 Y HN 0.967 nan 8.280 nan 0.000 0.455 44 E N 3.581 123.845 120.200 0.106 0.000 2.235 44 E HA 0.338 4.688 4.350 -0.000 0.000 0.252 44 E C -1.471 175.301 176.600 0.286 0.000 0.886 44 E CA -0.480 56.100 56.400 0.300 0.000 0.767 44 E CB 1.164 30.967 29.700 0.172 0.000 1.205 44 E HN 0.518 nan 8.360 nan 0.000 0.421 45 S N 2.903 118.902 115.700 0.499 0.000 2.545 45 S HA 0.444 4.913 4.470 -0.000 0.000 0.275 45 S C 0.761 175.466 174.600 0.175 0.000 1.299 45 S CA 0.181 58.600 58.200 0.364 0.000 1.048 45 S CB 1.222 64.511 63.200 0.149 0.000 0.938 45 S HN 0.649 nan 8.310 nan 0.000 0.496 46 A N 3.942 126.842 122.820 0.133 0.000 2.218 46 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 46 A C 0.636 178.236 177.584 0.026 0.000 1.168 46 A CA 0.558 52.641 52.037 0.076 0.000 0.804 46 A CB -0.416 18.628 19.000 0.072 0.000 0.834 46 A HN 1.244 nan 8.150 nan 0.000 0.482 47 V N -5.709 114.197 119.914 -0.013 0.000 3.159 47 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 47 V C 0.202 176.198 176.094 -0.164 0.000 1.190 47 V CA -0.402 61.857 62.300 -0.068 0.000 1.037 47 V CB 0.819 32.606 31.823 -0.060 0.000 1.060 47 V HN 1.879 nan 8.190 nan 0.000 0.437 48 G N 1.872 110.576 108.800 -0.159 0.000 2.760 48 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 48 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 48 G C -0.371 174.419 174.900 -0.185 0.000 1.359 48 G CA 0.161 45.126 45.100 -0.225 0.000 0.861 48 G HN 2.062 nan 8.290 nan 0.000 0.541 49 N N 0.893 119.476 118.700 -0.196 0.000 2.971 49 N HA 0.561 5.300 4.740 -0.000 0.000 0.294 49 N C 0.210 175.667 175.510 -0.088 0.000 1.210 49 N CA 1.150 54.135 53.050 -0.107 0.000 1.157 49 N CB -0.416 38.020 38.487 -0.084 0.000 1.450 49 N HN 1.396 nan 8.380 nan 0.000 0.527 50 A N 1.520 124.320 122.820 -0.034 0.000 2.556 50 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 50 A C -1.129 176.612 177.584 0.261 0.000 1.091 50 A CA -0.786 51.335 52.037 0.140 0.000 0.704 50 A CB 1.439 20.370 19.000 -0.116 0.000 1.300 50 A HN 0.513 nan 8.150 nan 0.000 0.406 51 E N 0.869 121.355 120.200 0.475 0.000 2.347 51 E HA 0.536 4.886 4.350 -0.000 0.000 0.285 51 E C -0.201 176.533 176.600 0.225 0.000 0.925 51 E CA 0.266 56.827 56.400 0.267 0.000 0.779 51 E CB 1.640 31.425 29.700 0.142 0.000 1.233 51 E HN 1.794 nan 8.360 nan 0.000 0.414 52 S N 2.172 117.955 115.700 0.138 0.000 3.486 52 S HA -0.218 4.252 4.470 -0.000 0.000 0.632 52 S C -0.655 174.045 174.600 0.167 0.000 2.553 52 S CA 0.760 58.999 58.200 0.064 0.000 2.974 52 S CB -0.312 62.840 63.200 -0.081 0.000 0.320 52 S HN 0.680 nan 8.310 nan 0.000 1.613 53 R N 0.298 120.845 120.500 0.079 0.000 2.368 53 R HA 0.571 4.910 4.340 -0.000 0.000 0.302 53 R C -1.221 175.089 176.300 0.017 0.000 1.002 53 R CA -0.217 55.970 56.100 0.144 0.000 0.929 53 R CB 0.673 31.031 30.300 0.097 0.000 1.073 53 R HN 0.461 nan 8.270 nan 0.000 0.464 54 Y N 0.229 120.640 120.300 0.185 0.000 2.446 54 Y HA 0.248 4.798 4.550 -0.000 0.000 0.345 54 Y C 0.291 176.228 175.900 0.062 0.000 0.984 54 Y CA -1.014 57.155 58.100 0.116 0.000 1.058 54 Y CB 1.565 40.071 38.460 0.076 0.000 1.220 54 Y HN 0.206 nan 8.280 nan 0.000 0.455 55 V N 4.942 124.948 119.914 0.154 0.000 2.655 55 V HA 0.179 4.298 4.120 -0.000 0.000 0.300 55 V C -0.166 175.978 176.094 0.083 0.000 1.044 55 V CA -0.125 62.228 62.300 0.088 0.000 1.095 55 V CB 0.454 32.306 31.823 0.048 0.000 0.952 55 V HN 0.590 nan 8.190 nan 0.000 0.485 56 L N 3.231 124.503 121.223 0.081 0.000 2.354 56 L HA 1.002 5.341 4.340 -0.000 0.000 0.264 56 L C -0.497 176.429 176.870 0.094 0.000 1.008 56 L CA -0.185 54.722 54.840 0.113 0.000 0.819 56 L CB 2.410 44.562 42.059 0.155 0.000 1.339 56 L HN 0.538 nan 8.230 nan 0.000 0.420 57 T N 0.780 115.422 114.554 0.145 0.000 2.993 57 T HA 0.864 5.213 4.350 -0.000 0.000 0.312 57 T C -0.500 174.319 174.700 0.198 0.000 1.115 57 T CA 0.197 62.371 62.100 0.123 0.000 1.027 57 T CB 1.222 70.139 68.868 0.080 0.000 1.116 57 T HN 1.313 nan 8.240 nan 0.000 0.464 58 G N 2.908 111.822 108.800 0.189 0.000 2.782 58 G HA2 0.803 4.763 3.960 -0.000 0.000 0.304 58 G HA3 0.803 4.763 3.960 -0.000 0.000 0.304 58 G C -1.829 173.185 174.900 0.191 0.000 1.315 58 G CA -0.780 44.465 45.100 0.242 0.000 0.791 58 G HN 0.699 nan 8.290 nan 0.000 0.519 59 R N -1.122 119.507 120.500 0.216 0.000 2.668 59 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 59 R C -1.766 174.688 176.300 0.255 0.000 1.019 59 R CA -0.626 55.581 56.100 0.179 0.000 0.894 59 R CB 1.670 32.022 30.300 0.087 0.000 1.228 59 R HN 0.853 nan 8.270 nan 0.000 0.460 60 Y N -2.095 118.238 120.300 0.054 0.000 2.615 60 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 60 Y C -0.624 175.301 175.900 0.042 0.000 1.089 60 Y CA -1.589 56.544 58.100 0.056 0.000 1.049 60 Y CB 1.045 39.528 38.460 0.038 0.000 1.296 60 Y HN 0.416 nan 8.280 nan 0.000 0.470 61 D N 1.573 121.996 120.400 0.039 0.000 2.348 61 D HA 0.075 4.715 4.640 -0.000 0.000 0.259 61 D C 0.808 177.040 176.300 -0.113 0.000 1.296 61 D CA 0.569 54.540 54.000 -0.049 0.000 0.931 61 D CB 0.699 41.538 40.800 0.065 0.000 1.067 61 D HN 0.700 nan 8.370 nan 0.000 0.503 62 S N 2.352 117.830 115.700 -0.369 0.000 2.660 62 S HA 0.180 4.650 4.470 -0.000 0.000 0.223 62 S C 0.773 175.352 174.600 -0.034 0.000 0.963 62 S CA -0.027 58.009 58.200 -0.273 0.000 0.932 62 S CB 0.132 63.104 63.200 -0.380 0.000 0.775 62 S HN 0.453 nan 8.310 nan 0.000 0.531 63 A N 1.554 124.368 122.820 -0.010 0.000 3.409 63 A HA 0.637 4.957 4.320 -0.000 0.000 0.282 63 A C -2.843 174.767 177.584 0.044 0.000 1.064 63 A CA -1.183 50.868 52.037 0.023 0.000 0.889 63 A CB 0.249 19.250 19.000 0.001 0.000 1.251 63 A HN 0.361 nan 8.150 nan 0.000 0.538 64 P HA 0.423 nan 4.420 nan 0.000 0.274 64 P C 0.401 177.743 177.300 0.069 0.000 1.260 64 P CA -0.170 62.983 63.100 0.088 0.000 0.793 64 P CB 0.619 32.398 31.700 0.133 0.000 1.048 65 A N 0.321 123.180 122.820 0.065 0.000 2.425 65 A HA 0.302 4.622 4.320 -0.000 0.000 0.249 65 A C 1.244 178.861 177.584 0.055 0.000 1.084 65 A CA 0.304 52.371 52.037 0.051 0.000 0.781 65 A CB -0.575 18.452 19.000 0.045 0.000 1.019 65 A HN 0.661 nan 8.150 nan 0.000 0.490 66 T N -0.803 113.778 114.554 0.046 0.000 3.148 66 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 66 T C 0.442 175.166 174.700 0.040 0.000 1.134 66 T CA 0.720 62.847 62.100 0.045 0.000 1.051 66 T CB -0.768 68.123 68.868 0.038 0.000 0.959 66 T HN 0.747 nan 8.240 nan 0.000 0.525 67 D N 2.428 122.851 120.400 0.037 0.000 1.905 67 D HA 0.319 4.959 4.640 -0.000 0.000 0.296 67 D C 1.685 178.005 176.300 0.032 0.000 1.073 67 D CA 0.431 54.450 54.000 0.031 0.000 0.957 67 D CB -0.731 40.086 40.800 0.028 0.000 1.165 67 D HN 0.211 nan 8.370 nan 0.000 0.422 68 G N -1.479 107.339 108.800 0.029 0.000 3.651 68 G HA2 0.237 4.196 3.960 -0.000 0.000 0.279 68 G HA3 0.237 4.196 3.960 -0.000 0.000 0.279 68 G C -0.119 174.797 174.900 0.027 0.000 1.024 68 G CA -0.358 44.757 45.100 0.026 0.000 0.813 68 G HN 0.272 nan 8.290 nan 0.000 0.518 69 S N 0.059 115.781 115.700 0.037 0.000 2.585 69 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 69 S C 0.982 175.615 174.600 0.054 0.000 1.339 69 S CA 0.027 58.252 58.200 0.043 0.000 1.028 69 S CB 1.434 64.663 63.200 0.048 0.000 0.906 69 S HN 0.414 nan 8.310 nan 0.000 0.528 70 G N 0.602 109.436 108.800 0.058 0.000 2.547 70 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 70 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 70 G C -0.748 174.232 174.900 0.133 0.000 1.211 70 G CA -0.552 44.593 45.100 0.075 0.000 0.950 70 G HN 0.578 nan 8.290 nan 0.000 0.504 71 T N 0.697 115.378 114.554 0.211 0.000 2.749 71 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 71 T C 0.534 175.369 174.700 0.224 0.000 0.970 71 T CA -0.040 62.208 62.100 0.246 0.000 0.980 71 T CB 1.246 70.325 68.868 0.351 0.000 0.924 71 T HN 0.804 nan 8.240 nan 0.000 0.456 72 A N 3.954 126.879 122.820 0.175 0.000 2.477 72 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 72 A C -0.136 177.564 177.584 0.194 0.000 1.078 72 A CA -0.252 51.877 52.037 0.154 0.000 0.770 72 A CB -0.429 18.635 19.000 0.107 0.000 1.011 72 A HN 0.852 nan 8.150 nan 0.000 0.494 73 L N -0.567 120.773 121.223 0.195 0.000 2.765 73 L HA 1.036 5.376 4.340 -0.000 0.000 0.263 73 L C -0.204 176.797 176.870 0.218 0.000 1.068 73 L CA -0.007 54.979 54.840 0.243 0.000 0.903 73 L CB 1.302 43.534 42.059 0.288 0.000 1.512 73 L HN 1.270 nan 8.230 nan 0.000 0.404 74 G N -1.229 107.735 108.800 0.273 0.000 2.632 74 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 74 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 74 G C -2.527 172.587 174.900 0.357 0.000 1.465 74 G CA -0.040 45.176 45.100 0.194 0.000 0.824 74 G HN 1.607 nan 8.290 nan 0.000 0.509 75 W N -0.406 120.960 121.300 0.110 0.000 3.066 75 W HA 0.803 5.463 4.660 -0.001 0.000 0.330 75 W C -1.104 175.509 176.519 0.157 0.000 1.253 75 W CA -1.191 56.212 57.345 0.097 0.000 1.187 75 W CB 0.980 30.468 29.460 0.047 0.000 1.434 75 W HN 0.618 nan 8.180 nan 0.000 0.572 76 T N 1.686 116.420 114.554 0.300 0.000 2.907 76 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 76 T C -1.523 173.268 174.700 0.152 0.000 1.043 76 T CA -0.697 61.487 62.100 0.140 0.000 1.003 76 T CB 1.965 70.857 68.868 0.041 0.000 1.084 76 T HN 0.477 nan 8.240 nan 0.000 0.483 77 V N 1.701 121.588 119.914 -0.044 0.000 2.612 77 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 77 V C -0.377 175.358 176.094 -0.598 0.000 1.059 77 V CA -0.997 61.114 62.300 -0.316 0.000 0.886 77 V CB 1.671 33.142 31.823 -0.585 0.000 1.007 77 V HN 1.116 nan 8.190 nan 0.000 0.426 78 A N 4.068 126.655 122.820 -0.389 0.000 2.274 78 A HA 0.585 4.905 4.320 -0.000 0.000 0.309 78 A C -0.562 176.831 177.584 -0.319 0.000 1.226 78 A CA -0.408 51.458 52.037 -0.284 0.000 0.853 78 A CB 0.197 19.155 19.000 -0.070 0.000 1.146 78 A HN 0.921 nan 8.150 nan 0.000 0.518 79 W N 2.732 124.019 121.300 -0.022 0.000 1.371 79 W HA 0.412 5.072 4.660 0.000 0.000 0.482 79 W C 0.656 177.300 176.519 0.209 0.000 0.640 79 W CA 0.039 57.325 57.345 -0.099 0.000 2.164 79 W CB 0.009 29.325 29.460 -0.240 0.000 1.613 79 W HN 0.606 nan 8.180 nan 0.000 0.212 80 K N 2.651 123.353 120.400 0.504 0.000 2.553 80 K HA 0.319 4.639 4.320 -0.000 0.000 0.250 80 K C -0.698 176.028 176.600 0.211 0.000 0.953 80 K CA -0.492 55.994 56.287 0.332 0.000 0.800 80 K CB 0.734 33.328 32.500 0.157 0.000 1.243 80 K HN 0.124 nan 8.250 nan 0.000 0.435 81 N N 1.261 119.976 118.700 0.026 0.000 3.550 81 N HA 0.276 5.016 4.740 -0.000 0.000 0.345 81 N C -0.353 175.036 175.510 -0.202 0.000 1.647 81 N CA -0.827 52.128 53.050 -0.158 0.000 0.737 81 N CB 0.083 38.334 38.487 -0.393 0.000 2.178 81 N HN 0.539 nan 8.380 nan 0.000 0.638 82 N N -1.716 116.745 118.700 -0.399 0.000 2.461 82 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 82 N C -0.138 174.908 175.510 -0.774 0.000 1.134 82 N CA 0.407 53.109 53.050 -0.580 0.000 0.878 82 N CB 0.033 38.103 38.487 -0.696 0.000 0.972 82 N HN 0.350 nan 8.380 nan 0.000 0.456 83 Y N -0.122 120.143 120.300 -0.058 0.000 2.664 83 Y HA 0.364 4.914 4.550 0.000 0.000 0.278 83 Y C 0.705 176.608 175.900 0.005 0.000 1.130 83 Y CA -0.119 57.964 58.100 -0.028 0.000 1.260 83 Y CB 0.593 39.029 38.460 -0.040 0.000 1.369 83 Y HN -0.218 nan 8.280 nan 0.000 0.499 84 R N 0.067 120.655 120.500 0.147 0.000 2.799 84 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 84 R C -1.613 174.771 176.300 0.140 0.000 1.010 84 R CA -0.981 55.205 56.100 0.143 0.000 0.916 84 R CB 1.800 32.221 30.300 0.203 0.000 1.228 84 R HN -0.113 nan 8.270 nan 0.000 0.469 85 N N 0.176 118.899 118.700 0.039 0.000 2.533 85 N HA 0.294 5.034 4.740 -0.000 0.000 0.289 85 N C -1.111 174.265 175.510 -0.223 0.000 1.103 85 N CA -0.233 52.776 53.050 -0.069 0.000 0.877 85 N CB 2.116 40.474 38.487 -0.215 0.000 1.419 85 N HN 0.735 nan 8.380 nan 0.000 0.517 86 A N 2.534 125.322 122.820 -0.052 0.000 2.415 86 A HA 0.181 4.501 4.320 -0.000 0.000 0.248 86 A C -0.059 177.528 177.584 0.006 0.000 1.299 86 A CA -0.164 51.840 52.037 -0.054 0.000 0.899 86 A CB -0.559 18.433 19.000 -0.013 0.000 0.997 86 A HN 0.774 nan 8.150 nan 0.000 0.506 87 H N 0.781 119.919 119.070 0.113 0.000 2.415 87 H HA -0.166 4.390 4.556 -0.000 0.000 0.323 87 H C 0.216 175.591 175.328 0.080 0.000 1.035 87 H CA 1.051 57.148 56.048 0.081 0.000 1.098 87 H CB -1.916 27.874 29.762 0.047 0.000 1.575 87 H HN 0.793 nan 8.280 nan 0.000 0.387 88 S N -1.797 114.031 115.700 0.212 0.000 2.643 88 S HA 0.920 5.390 4.470 -0.000 0.000 0.270 88 S C -0.779 173.950 174.600 0.215 0.000 1.166 88 S CA -0.535 57.784 58.200 0.198 0.000 0.815 88 S CB 2.881 66.192 63.200 0.184 0.000 1.139 88 S HN 0.926 nan 8.310 nan 0.000 0.472 89 A N 0.466 123.370 122.820 0.140 0.000 2.547 89 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 89 A C -0.736 176.818 177.584 -0.050 0.000 1.056 89 A CA -0.673 51.342 52.037 -0.037 0.000 0.688 89 A CB 1.609 20.572 19.000 -0.062 0.000 1.282 89 A HN 0.850 nan 8.150 nan 0.000 0.400 90 T N 1.869 116.304 114.554 -0.197 0.000 2.863 90 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 90 T C -0.217 174.200 174.700 -0.471 0.000 1.009 90 T CA -0.106 61.763 62.100 -0.384 0.000 0.989 90 T CB 1.584 70.044 68.868 -0.681 0.000 1.004 90 T HN 1.127 nan 8.240 nan 0.000 0.455 91 T N 0.005 114.277 114.554 -0.469 0.000 2.848 91 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 91 T C -1.069 173.359 174.700 -0.453 0.000 0.995 91 T CA -0.852 61.051 62.100 -0.329 0.000 0.970 91 T CB 1.071 69.838 68.868 -0.167 0.000 0.976 91 T HN 0.535 nan 8.240 nan 0.000 0.441 92 W N 1.827 122.717 121.300 -0.683 0.000 2.520 92 W HA 0.610 5.270 4.660 -0.001 0.000 0.323 92 W C 0.107 176.275 176.519 -0.584 0.000 1.062 92 W CA -0.813 56.086 57.345 -0.743 0.000 1.215 92 W CB 2.189 30.668 29.460 -1.635 0.000 1.340 92 W HN 0.719 nan 8.180 nan 0.000 0.516 93 S N 1.790 117.435 115.700 -0.092 0.000 2.594 93 S HA 0.844 5.314 4.470 -0.000 0.000 0.296 93 S C -0.179 174.440 174.600 0.032 0.000 1.124 93 S CA 0.021 58.199 58.200 -0.036 0.000 1.011 93 S CB 1.273 64.457 63.200 -0.027 0.000 1.016 93 S HN 0.772 nan 8.310 nan 0.000 0.485 94 G N 3.020 111.863 108.800 0.072 0.000 2.450 94 G HA2 0.494 4.454 3.960 -0.000 0.000 0.273 94 G HA3 0.494 4.454 3.960 -0.000 0.000 0.273 94 G C -2.164 172.817 174.900 0.135 0.000 1.221 94 G CA -0.679 44.486 45.100 0.109 0.000 0.900 94 G HN 0.828 nan 8.290 nan 0.000 0.483 95 Q N -1.118 118.772 119.800 0.150 0.000 2.421 95 Q HA 0.609 4.948 4.340 -0.000 0.000 0.280 95 Q C -1.858 174.256 176.000 0.189 0.000 1.085 95 Q CA -1.047 54.854 55.803 0.165 0.000 0.807 95 Q CB 2.874 31.686 28.738 0.123 0.000 1.405 95 Q HN 0.682 nan 8.270 nan 0.000 0.419 96 Y N 1.211 121.561 120.300 0.084 0.000 2.327 96 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 96 Y C -1.385 174.580 175.900 0.109 0.000 1.035 96 Y CA -0.665 57.478 58.100 0.073 0.000 1.165 96 Y CB 1.271 39.758 38.460 0.046 0.000 1.181 96 Y HN 0.480 nan 8.280 nan 0.000 0.494 97 V N 7.775 127.401 119.914 -0.480 0.000 2.350 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.285 97 V C 0.657 176.348 176.094 -0.672 0.000 1.014 97 V CA -0.334 61.720 62.300 -0.411 0.000 0.831 97 V CB 0.773 32.519 31.823 -0.128 0.000 1.000 97 V HN 1.077 nan 8.190 nan 0.000 0.433 98 G N 2.792 111.178 108.800 -0.691 0.000 2.553 98 G HA2 0.722 4.682 3.960 -0.000 0.000 0.278 98 G HA3 0.722 4.682 3.960 -0.000 0.000 0.278 98 G C 0.337 175.176 174.900 -0.101 0.000 1.349 98 G CA 0.325 45.197 45.100 -0.381 0.000 1.037 98 G HN 1.514 nan 8.290 nan 0.000 0.508 99 G N -2.402 106.400 108.800 0.004 0.000 2.352 99 G HA2 0.404 4.364 3.960 -0.000 0.000 0.324 99 G HA3 0.404 4.364 3.960 -0.000 0.000 0.324 99 G C 0.953 175.867 174.900 0.024 0.000 1.249 99 G CA 0.617 45.726 45.100 0.015 0.000 1.053 99 G HN 1.626 nan 8.290 nan 0.000 0.492 100 A N -0.514 122.315 122.820 0.016 0.000 1.877 100 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 100 A C 1.223 178.813 177.584 0.009 0.000 1.186 100 A CA 2.209 54.253 52.037 0.011 0.000 0.620 100 A CB -0.339 18.666 19.000 0.009 0.000 0.822 100 A HN 0.648 nan 8.150 nan 0.000 0.443 101 E N 0.589 120.799 120.200 0.016 0.000 2.136 101 E HA 0.482 4.832 4.350 -0.000 0.000 0.246 101 E C -0.406 176.224 176.600 0.051 0.000 1.017 101 E CA -0.491 55.926 56.400 0.028 0.000 0.883 101 E CB 0.711 30.432 29.700 0.035 0.000 1.199 101 E HN 0.519 nan 8.360 nan 0.000 0.447 102 A N 3.663 126.519 122.820 0.059 0.000 2.498 102 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 102 A C 0.203 177.984 177.584 0.330 0.000 1.068 102 A CA 0.160 52.287 52.037 0.151 0.000 0.766 102 A CB 0.406 19.543 19.000 0.228 0.000 1.003 102 A HN 0.419 nan 8.150 nan 0.000 0.497 103 R N 0.740 121.446 120.500 0.343 0.000 2.740 103 R HA 0.597 4.937 4.340 -0.000 0.000 0.273 103 R C -1.563 174.916 176.300 0.299 0.000 0.998 103 R CA -0.558 55.786 56.100 0.407 0.000 0.900 103 R CB 1.727 32.153 30.300 0.211 0.000 1.223 103 R HN 0.688 nan 8.270 nan 0.000 0.466 104 I N 2.575 123.319 120.570 0.290 0.000 2.476 104 I HA 0.255 4.425 4.170 -0.000 0.000 0.281 104 I C -0.612 175.686 176.117 0.302 0.000 1.040 104 I CA -0.648 60.759 61.300 0.179 0.000 1.094 104 I CB 1.693 39.639 38.000 -0.090 0.000 1.219 104 I HN 0.202 nan 8.210 nan 0.000 0.450 105 N N 5.354 124.192 118.700 0.229 0.000 2.426 105 N HA 0.396 5.135 4.740 -0.000 0.000 0.257 105 N C -0.264 175.386 175.510 0.234 0.000 1.002 105 N CA -0.123 53.060 53.050 0.221 0.000 0.942 105 N CB 2.017 40.589 38.487 0.140 0.000 1.112 105 N HN 0.598 nan 8.380 nan 0.000 0.499 106 T N -0.759 113.977 114.554 0.304 0.000 2.907 106 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 106 T C -0.568 174.286 174.700 0.256 0.000 1.066 106 T CA -0.851 61.425 62.100 0.292 0.000 1.012 106 T CB 2.303 71.435 68.868 0.441 0.000 1.184 106 T HN 0.296 nan 8.240 nan 0.000 0.522 107 Q N 0.805 120.695 119.800 0.150 0.000 2.331 107 Q HA 0.478 4.818 4.340 -0.000 0.000 0.272 107 Q C -1.330 174.640 176.000 -0.049 0.000 1.062 107 Q CA -0.918 54.878 55.803 -0.011 0.000 0.806 107 Q CB 2.556 31.259 28.738 -0.058 0.000 1.312 107 Q HN 0.848 nan 8.270 nan 0.000 0.431 108 W N 2.629 123.823 121.300 -0.177 0.000 2.902 108 W HA 0.759 5.419 4.660 -0.000 0.000 0.346 108 W C -1.900 174.425 176.519 -0.322 0.000 1.139 108 W CA -1.097 56.005 57.345 -0.404 0.000 1.139 108 W CB 0.794 29.737 29.460 -0.861 0.000 1.439 108 W HN 0.421 nan 8.180 nan 0.000 0.558 109 L N 3.334 124.597 121.223 0.067 0.000 2.349 109 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 109 L C -0.946 175.982 176.870 0.097 0.000 0.996 109 L CA -1.013 53.860 54.840 0.056 0.000 0.825 109 L CB 1.843 43.873 42.059 -0.047 0.000 1.243 109 L HN 0.263 nan 8.230 nan 0.000 0.412 110 L N 3.459 124.801 121.223 0.198 0.000 2.294 110 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 110 L C -0.377 176.513 176.870 0.034 0.000 1.015 110 L CA 0.249 55.125 54.840 0.060 0.000 0.831 110 L CB 1.504 43.578 42.059 0.026 0.000 1.217 110 L HN 0.448 nan 8.230 nan 0.000 0.420 111 T N 3.103 117.662 114.554 0.008 0.000 2.824 111 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 111 T C -0.095 174.614 174.700 0.016 0.000 0.995 111 T CA -0.388 61.713 62.100 0.001 0.000 1.009 111 T CB 1.253 70.117 68.868 -0.007 0.000 0.955 111 T HN 0.636 nan 8.240 nan 0.000 0.452 112 S N 1.037 116.737 115.700 0.000 0.000 2.593 112 S HA 0.679 5.149 4.470 -0.000 0.000 0.297 112 S C 0.572 175.177 174.600 0.008 0.000 1.112 112 S CA -0.859 57.350 58.200 0.016 0.000 1.043 112 S CB 1.444 64.638 63.200 -0.009 0.000 1.054 112 S HN 0.907 nan 8.310 nan 0.000 0.516 113 G N 1.820 110.639 108.800 0.032 0.000 2.364 113 G HA2 0.482 4.442 3.960 -0.000 0.000 0.267 113 G HA3 0.482 4.442 3.960 -0.000 0.000 0.267 113 G C -0.011 174.876 174.900 -0.022 0.000 1.233 113 G CA -0.217 44.885 45.100 0.003 0.000 0.885 113 G HN 0.701 nan 8.290 nan 0.000 0.490 114 T N -1.092 113.442 114.554 -0.033 0.000 2.865 114 T HA 0.730 5.079 4.350 -0.000 0.000 0.294 114 T C 0.410 175.091 174.700 -0.032 0.000 1.119 114 T CA -0.308 61.766 62.100 -0.043 0.000 1.007 114 T CB 1.438 70.265 68.868 -0.069 0.000 1.225 114 T HN 0.747 nan 8.240 nan 0.000 0.515 115 T N -1.270 113.269 114.554 -0.026 0.000 2.828 115 T HA 0.319 4.669 4.350 -0.000 0.000 0.290 115 T C 1.122 175.826 174.700 0.006 0.000 1.019 115 T CA -0.410 61.684 62.100 -0.009 0.000 1.031 115 T CB 0.759 69.627 68.868 -0.000 0.000 1.001 115 T HN 0.837 nan 8.240 nan 0.000 0.531 116 E N 0.557 120.768 120.200 0.017 0.000 2.160 116 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 116 E C 2.242 178.881 176.600 0.066 0.000 0.991 116 E CA 1.115 57.535 56.400 0.034 0.000 0.810 116 E CB -0.474 29.244 29.700 0.029 0.000 0.742 116 E HN 0.811 nan 8.360 nan 0.000 0.466 117 A N 0.752 123.614 122.820 0.070 0.000 1.968 117 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 117 A C 1.571 179.268 177.584 0.189 0.000 1.169 117 A CA 0.969 53.078 52.037 0.120 0.000 0.638 117 A CB -0.034 19.022 19.000 0.093 0.000 0.812 117 A HN 0.174 nan 8.150 nan 0.000 0.446 118 N N -0.125 118.619 118.700 0.073 0.000 2.276 118 N HA 0.261 5.001 4.740 -0.000 0.000 0.212 118 N C 1.312 176.708 175.510 -0.191 0.000 1.127 118 N CA 0.723 53.732 53.050 -0.069 0.000 0.834 118 N CB 0.280 38.703 38.487 -0.107 0.000 1.014 118 N HN 0.431 nan 8.380 nan 0.000 0.491 119 A N 1.170 123.979 122.820 -0.019 0.000 1.933 119 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 119 A C 1.919 179.486 177.584 -0.028 0.000 1.175 119 A CA 0.873 52.900 52.037 -0.017 0.000 0.628 119 A CB -0.889 18.143 19.000 0.054 0.000 0.814 119 A HN 0.631 nan 8.150 nan 0.000 0.444 120 W N 1.252 122.549 121.300 -0.004 0.000 2.387 120 W HA -0.100 4.560 4.660 -0.000 0.000 0.272 120 W C 0.613 177.128 176.519 -0.006 0.000 1.224 120 W CA 1.206 58.547 57.345 -0.006 0.000 1.210 120 W CB -0.505 28.951 29.460 -0.007 0.000 1.125 120 W HN 0.504 nan 8.180 nan 0.000 0.572 121 K N 1.297 121.206 120.400 -0.819 0.000 3.010 121 K HA 0.319 4.639 4.320 -0.000 0.000 0.211 121 K C 0.817 177.176 176.600 -0.401 0.000 1.146 121 K CA 0.426 56.263 56.287 -0.750 0.000 1.070 121 K CB 0.061 31.767 32.500 -1.324 0.000 0.908 121 K HN -0.030 nan 8.250 nan 0.000 0.463 122 S N -0.748 114.813 115.700 -0.233 0.000 2.511 122 S HA 0.060 4.530 4.470 -0.000 0.000 0.214 122 S C 0.301 174.852 174.600 -0.082 0.000 0.997 122 S CA -0.166 57.950 58.200 -0.140 0.000 0.908 122 S CB 0.153 63.297 63.200 -0.093 0.000 0.803 122 S HN 0.209 nan 8.310 nan 0.000 0.504 123 T N 2.742 117.253 114.554 -0.071 0.000 2.809 123 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 123 T C -0.689 173.995 174.700 -0.026 0.000 0.992 123 T CA -0.538 61.542 62.100 -0.034 0.000 0.957 123 T CB 1.430 70.282 68.868 -0.026 0.000 0.942 123 T HN 0.200 nan 8.240 nan 0.000 0.439 124 L N 2.853 124.088 121.223 0.021 0.000 2.360 124 L HA 0.820 5.160 4.340 -0.000 0.000 0.271 124 L C -0.183 176.666 176.870 -0.035 0.000 1.057 124 L CA -1.042 53.819 54.840 0.035 0.000 0.803 124 L CB 1.663 43.815 42.059 0.156 0.000 1.207 124 L HN 0.334 nan 8.230 nan 0.000 0.445 125 V N 1.219 120.965 119.914 -0.280 0.000 2.735 125 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 125 V C -0.235 175.194 176.094 -1.109 0.000 1.061 125 V CA 0.153 62.082 62.300 -0.619 0.000 0.913 125 V CB 1.808 33.422 31.823 -0.348 0.000 1.005 125 V HN 0.868 nan 8.190 nan 0.000 0.428 126 G N 3.845 111.515 108.800 -1.882 0.000 2.634 126 G HA2 0.704 4.663 3.960 -0.000 0.000 0.309 126 G HA3 0.704 4.663 3.960 -0.000 0.000 0.309 126 G C -1.621 172.545 174.900 -1.224 0.000 1.299 126 G CA -0.157 43.957 45.100 -1.643 0.000 0.798 126 G HN 1.629 nan 8.290 nan 0.000 0.490 127 H N -1.355 117.420 119.070 -0.492 0.000 3.026 127 H HA 0.725 5.281 4.556 -0.000 0.000 0.352 127 H C -2.098 173.378 175.328 0.247 0.000 1.090 127 H CA -0.960 55.034 56.048 -0.090 0.000 1.268 127 H CB 2.112 31.823 29.762 -0.085 0.000 1.816 127 H HN 0.282 nan 8.280 nan 0.000 0.518 128 D N 2.309 123.000 120.400 0.484 0.000 2.498 128 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 128 D C -0.522 175.897 176.300 0.197 0.000 1.070 128 D CA -0.494 53.698 54.000 0.321 0.000 0.842 128 D CB 2.300 43.334 40.800 0.391 0.000 1.361 128 D HN 0.621 nan 8.370 nan 0.000 0.484 129 T N 2.019 116.591 114.554 0.030 0.000 2.770 129 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 129 T C -0.372 174.306 174.700 -0.037 0.000 0.988 129 T CA -0.425 61.732 62.100 0.095 0.000 0.957 129 T CB 0.147 69.093 68.868 0.131 0.000 0.930 129 T HN 0.054 nan 8.240 nan 0.000 0.443 130 F N 1.865 121.971 119.950 0.261 0.000 2.421 130 F HA 0.462 4.989 4.527 0.000 0.000 0.337 130 F C 1.128 177.245 175.800 0.527 0.000 1.105 130 F CA -0.679 57.534 58.000 0.355 0.000 1.049 130 F CB 1.505 40.658 39.000 0.255 0.000 1.139 130 F HN 0.325 nan 8.300 nan 0.000 0.479 131 T N 3.329 118.278 114.554 0.659 0.000 2.797 131 T HA 0.251 4.601 4.350 -0.000 0.000 0.279 131 T C -0.356 174.542 174.700 0.331 0.000 0.991 131 T CA -0.905 61.475 62.100 0.468 0.000 0.979 131 T CB 1.277 70.308 68.868 0.271 0.000 0.943 131 T HN 0.431 nan 8.240 nan 0.000 0.444 132 K N 2.415 122.725 120.400 -0.150 0.000 2.185 132 K HA 0.498 4.818 4.320 -0.000 0.000 0.271 132 K C -0.013 176.368 176.600 -0.365 0.000 1.013 132 K CA -0.393 55.393 56.287 -0.836 0.000 0.943 132 K CB 0.699 32.373 32.500 -1.375 0.000 0.998 132 K HN 0.329 nan 8.250 nan 0.000 0.468 133 V N 2.640 122.332 119.914 -0.371 0.000 3.240 133 V HA -0.048 4.072 4.120 -0.000 0.000 0.218 133 V C -0.601 175.388 176.094 -0.176 0.000 1.190 133 V CA 0.269 62.479 62.300 -0.150 0.000 1.280 133 V CB -0.267 31.573 31.823 0.028 0.000 1.244 133 V HN 0.970 nan 8.190 nan 0.000 0.512 134 K N 3.653 123.930 120.400 -0.204 0.000 4.321 134 K HA -0.155 4.165 4.320 -0.000 0.000 0.255 134 K C -1.815 174.706 176.600 -0.132 0.000 0.855 134 K CA 0.282 56.469 56.287 -0.167 0.000 0.904 134 K CB -1.736 30.637 32.500 -0.213 0.000 1.921 134 K HN 0.440 nan 8.250 nan 0.000 0.419 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 135 P CB 0.000 31.671 31.700 -0.048 0.000 0.726