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 1n43_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYAQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 16 G C 0.000 174.836 174.900 -0.106 0.000 0.946 16 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 17 I N 1.211 121.556 120.570 -0.376 0.000 2.584 17 I HA 0.035 4.199 4.170 -0.011 0.000 0.255 17 I C 1.240 177.373 176.117 0.027 0.000 1.145 17 I CA 0.838 62.006 61.300 -0.220 0.000 1.462 17 I CB 0.068 37.709 38.000 -0.599 0.000 1.102 17 I HN -0.004 nan 8.210 nan 0.000 0.433 18 T N 1.745 116.220 114.554 -0.133 0.000 2.916 18 T HA 0.432 4.775 4.350 -0.011 0.000 0.303 18 T C 0.340 174.961 174.700 -0.132 0.000 1.025 18 T CA 0.734 62.742 62.100 -0.153 0.000 1.142 18 T CB 0.848 69.619 68.868 -0.163 0.000 0.947 18 T HN 0.656 nan 8.240 nan 0.000 0.544 19 G N 2.460 111.141 108.800 -0.198 0.000 2.298 19 G HA2 0.073 4.026 3.960 -0.011 0.000 0.309 19 G HA3 0.073 4.026 3.960 -0.011 0.000 0.309 19 G C -0.669 174.021 174.900 -0.350 0.000 1.279 19 G CA -0.949 43.992 45.100 -0.265 0.000 1.042 19 G HN 0.723 nan 8.290 nan 0.000 0.480 20 T N 0.776 115.072 114.554 -0.430 0.000 2.771 20 T HA 0.562 4.905 4.350 -0.011 0.000 0.291 20 T C -0.861 173.418 174.700 -0.701 0.000 0.954 20 T CA 0.463 62.262 62.100 -0.502 0.000 1.045 20 T CB 0.667 69.282 68.868 -0.422 0.000 0.917 20 T HN 0.463 nan 8.240 nan 0.000 0.484 21 W N 1.849 122.807 121.300 -0.569 0.000 2.781 21 W HA 0.592 5.245 4.660 -0.010 0.000 0.345 21 W C -1.203 175.109 176.519 -0.345 0.000 1.085 21 W CA -0.944 56.228 57.345 -0.288 0.000 1.198 21 W CB 1.305 30.791 29.460 0.043 0.000 1.423 21 W HN 0.547 nan 8.180 nan 0.000 0.532 22 Y N 1.628 122.236 120.300 0.514 0.000 2.331 22 Y HA 0.646 5.189 4.550 -0.011 0.000 0.334 22 Y C 0.497 176.588 175.900 0.319 0.000 0.960 22 Y CA -1.431 56.874 58.100 0.341 0.000 1.130 22 Y CB 1.144 39.703 38.460 0.164 0.000 1.164 22 Y HN 0.462 nan 8.280 nan 0.000 0.458 23 A N 3.032 126.026 122.820 0.291 0.000 2.304 23 A HA 0.217 4.530 4.320 -0.011 0.000 0.271 23 A C 1.386 178.982 177.584 0.020 0.000 1.091 23 A CA -0.602 51.351 52.037 -0.140 0.000 0.812 23 A CB 0.666 19.430 19.000 -0.395 0.000 1.056 23 A HN 0.856 nan 8.150 nan 0.000 0.489 24 Q N 1.379 121.165 119.800 -0.024 0.000 2.308 24 Q HA -0.170 4.163 4.340 -0.011 0.000 0.209 24 Q C 1.124 177.145 176.000 0.035 0.000 0.985 24 Q CA 1.833 57.653 55.803 0.028 0.000 0.881 24 Q CB -0.485 28.270 28.738 0.028 0.000 0.917 24 Q HN 0.770 nan 8.270 nan 0.000 0.443 25 L N -0.455 120.789 121.223 0.035 0.000 2.395 25 L HA 0.042 4.375 4.340 -0.011 0.000 0.218 25 L C 1.502 178.411 176.870 0.066 0.000 1.130 25 L CA 0.921 55.793 54.840 0.053 0.000 0.826 25 L CB -0.167 41.935 42.059 0.071 0.000 0.941 25 L HN 0.608 nan 8.230 nan 0.000 0.451 26 G N -1.634 107.218 108.800 0.086 0.000 2.284 26 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.201 26 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.201 26 G C 0.345 175.325 174.900 0.135 0.000 0.998 26 G CA 0.047 45.204 45.100 0.095 0.000 0.651 26 G HN 0.249 nan 8.290 nan 0.000 0.489 27 S N 1.177 116.964 115.700 0.145 0.000 2.573 27 S HA 0.534 4.997 4.470 -0.011 0.000 0.277 27 S C 0.258 174.905 174.600 0.077 0.000 1.346 27 S CA 0.850 59.123 58.200 0.121 0.000 1.034 27 S CB 1.262 64.602 63.200 0.234 0.000 0.879 27 S HN 0.553 nan 8.310 nan 0.000 0.528 28 T N 2.975 117.473 114.554 -0.093 0.000 2.824 28 T HA 0.463 4.807 4.350 -0.011 0.000 0.282 28 T C -1.023 173.454 174.700 -0.373 0.000 0.993 28 T CA -0.406 61.621 62.100 -0.121 0.000 0.967 28 T CB 0.651 69.497 68.868 -0.037 0.000 0.960 28 T HN 0.437 nan 8.240 nan 0.000 0.441 29 F N 4.307 123.976 119.950 -0.469 0.000 2.402 29 F HA 0.708 5.230 4.527 -0.009 0.000 0.355 29 F C -1.420 174.188 175.800 -0.320 0.000 1.123 29 F CA -1.894 55.822 58.000 -0.475 0.000 1.021 29 F CB 0.279 38.982 39.000 -0.494 0.000 1.160 29 F HN 0.388 nan 8.300 nan 0.000 0.451 30 I N 7.166 127.461 120.570 -0.460 0.000 2.362 30 I HA 0.575 4.738 4.170 -0.011 0.000 0.289 30 I C -0.818 174.928 176.117 -0.618 0.000 0.994 30 I CA -0.716 60.295 61.300 -0.482 0.000 1.158 30 I CB 1.641 39.482 38.000 -0.265 0.000 1.315 30 I HN 0.463 nan 8.210 nan 0.000 0.451 31 V N 4.826 124.330 119.914 -0.683 0.000 3.012 31 V HA 0.629 4.743 4.120 -0.011 0.000 0.307 31 V C -0.854 174.997 176.094 -0.405 0.000 1.166 31 V CA -0.282 61.624 62.300 -0.656 0.000 0.974 31 V CB 2.729 33.852 31.823 -1.167 0.000 1.040 31 V HN 0.753 nan 8.190 nan 0.000 0.428 32 T N 4.362 118.736 114.554 -0.300 0.000 2.807 32 T HA 0.804 5.147 4.350 -0.011 0.000 0.279 32 T C -0.505 174.074 174.700 -0.200 0.000 0.993 32 T CA 0.175 62.147 62.100 -0.214 0.000 0.970 32 T CB 1.220 70.001 68.868 -0.144 0.000 0.950 32 T HN 1.384 nan 8.240 nan 0.000 0.441 33 A N 3.731 126.419 122.820 -0.220 0.000 2.256 33 A HA 0.752 5.065 4.320 -0.011 0.000 0.317 33 A C 0.704 178.274 177.584 -0.023 0.000 1.318 33 A CA -0.473 51.426 52.037 -0.230 0.000 0.894 33 A CB 0.383 18.979 19.000 -0.674 0.000 1.165 33 A HN 1.116 nan 8.150 nan 0.000 0.525 34 G N 0.484 109.351 108.800 0.111 0.000 2.507 34 G HA2 0.480 4.433 3.960 -0.011 0.000 0.271 34 G HA3 0.480 4.433 3.960 -0.011 0.000 0.271 34 G C 1.013 176.016 174.900 0.171 0.000 1.189 34 G CA 0.120 45.282 45.100 0.104 0.000 0.859 34 G HN 1.280 nan 8.290 nan 0.000 0.542 35 A N 0.716 123.591 122.820 0.091 0.000 2.067 35 A HA -0.046 4.267 4.320 -0.011 0.000 0.219 35 A C 2.007 179.604 177.584 0.020 0.000 1.158 35 A CA 1.974 54.057 52.037 0.076 0.000 0.661 35 A CB -0.305 18.719 19.000 0.039 0.000 0.801 35 A HN 0.690 nan 8.150 nan 0.000 0.452 36 D N -1.336 119.071 120.400 0.011 0.000 2.144 36 D HA 0.105 4.739 4.640 -0.011 0.000 0.199 36 D C 1.321 177.555 176.300 -0.110 0.000 0.984 36 D CA 1.516 55.496 54.000 -0.032 0.000 0.834 36 D CB -0.657 40.136 40.800 -0.013 0.000 0.955 36 D HN 0.873 nan 8.370 nan 0.000 0.465 37 G N -0.608 108.116 108.800 -0.127 0.000 2.234 37 G HA2 0.129 4.083 3.960 -0.011 0.000 0.153 37 G HA3 0.129 4.083 3.960 -0.011 0.000 0.153 37 G C 0.234 175.103 174.900 -0.052 0.000 1.013 37 G CA 0.111 44.967 45.100 -0.406 0.000 0.712 37 G HN 0.696 nan 8.290 nan 0.000 0.491 38 A N 0.219 123.112 122.820 0.122 0.000 2.340 38 A HA 0.811 5.124 4.320 -0.011 0.000 0.268 38 A C -0.451 177.269 177.584 0.226 0.000 1.100 38 A CA -0.037 52.092 52.037 0.153 0.000 0.803 38 A CB 0.930 19.977 19.000 0.079 0.000 1.043 38 A HN 0.764 nan 8.150 nan 0.000 0.488 39 L N 1.553 122.867 121.223 0.152 0.000 2.349 39 L HA 0.629 4.962 4.340 -0.011 0.000 0.278 39 L C 0.008 176.881 176.870 0.005 0.000 0.996 39 L CA 0.409 55.281 54.840 0.053 0.000 0.825 39 L CB 1.624 43.738 42.059 0.092 0.000 1.243 39 L HN 0.769 nan 8.230 nan 0.000 0.412 40 T N 2.081 116.594 114.554 -0.067 0.000 2.912 40 T HA 0.915 5.259 4.350 -0.011 0.000 0.299 40 T C -0.098 174.526 174.700 -0.127 0.000 1.052 40 T CA -0.207 61.855 62.100 -0.064 0.000 0.996 40 T CB 2.107 70.950 68.868 -0.042 0.000 1.070 40 T HN 0.900 nan 8.240 nan 0.000 0.465 41 G N 0.869 109.609 108.800 -0.100 0.000 2.404 41 G HA2 0.489 4.442 3.960 -0.011 0.000 0.253 41 G HA3 0.489 4.442 3.960 -0.011 0.000 0.253 41 G C -1.284 173.576 174.900 -0.067 0.000 1.253 41 G CA -0.140 44.877 45.100 -0.139 0.000 0.917 41 G HN 0.812 nan 8.290 nan 0.000 0.480 42 T N -1.050 113.466 114.554 -0.064 0.000 2.916 42 T HA 0.625 4.969 4.350 -0.011 0.000 0.305 42 T C -2.197 172.579 174.700 0.127 0.000 1.119 42 T CA -0.345 61.779 62.100 0.040 0.000 1.008 42 T CB 1.532 70.407 68.868 0.011 0.000 1.129 42 T HN 0.915 nan 8.240 nan 0.000 0.480 43 Y N 2.226 122.588 120.300 0.103 0.000 2.409 43 Y HA 0.626 5.169 4.550 -0.011 0.000 0.343 43 Y C -0.394 175.698 175.900 0.320 0.000 0.973 43 Y CA -0.865 57.340 58.100 0.176 0.000 1.064 43 Y CB 1.816 40.340 38.460 0.106 0.000 1.207 43 Y HN 0.688 nan 8.280 nan 0.000 0.452 44 E N 3.562 123.838 120.200 0.127 0.000 2.102 44 E HA 0.332 4.675 4.350 -0.011 0.000 0.263 44 E C -1.190 175.589 176.600 0.298 0.000 0.894 44 E CA -0.420 56.146 56.400 0.277 0.000 0.746 44 E CB 1.002 30.775 29.700 0.121 0.000 1.129 44 E HN 0.529 nan 8.360 nan 0.000 0.416 45 S N 2.867 118.882 115.700 0.525 0.000 2.565 45 S HA 0.432 4.896 4.470 -0.011 0.000 0.274 45 S C 0.795 175.508 174.600 0.188 0.000 1.309 45 S CA 0.128 58.564 58.200 0.392 0.000 1.043 45 S CB 1.295 64.617 63.200 0.204 0.000 0.939 45 S HN 0.645 nan 8.310 nan 0.000 0.504 46 A N 3.704 126.608 122.820 0.140 0.000 2.178 46 A HA 0.400 4.714 4.320 -0.011 0.000 0.211 46 A C 0.651 178.255 177.584 0.033 0.000 1.157 46 A CA 0.658 52.743 52.037 0.080 0.000 0.780 46 A CB -0.363 18.685 19.000 0.080 0.000 0.828 46 A HN 1.205 nan 8.150 nan 0.000 0.476 47 V N -5.383 114.530 119.914 -0.001 0.000 3.102 47 V HA 0.892 5.006 4.120 -0.011 0.000 0.312 47 V C 0.411 176.415 176.094 -0.150 0.000 1.135 47 V CA -0.413 61.852 62.300 -0.058 0.000 1.022 47 V CB 0.717 32.506 31.823 -0.057 0.000 1.056 47 V HN 1.817 nan 8.190 nan 0.000 0.436 48 G N 1.802 110.511 108.800 -0.151 0.000 2.642 48 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.231 48 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.231 48 G C -0.082 174.703 174.900 -0.192 0.000 1.338 48 G CA 0.286 45.257 45.100 -0.215 0.000 0.883 48 G HN 1.651 nan 8.290 nan 0.000 0.570 49 N N 1.827 120.381 118.700 -0.244 0.000 3.050 49 N HA 0.541 5.274 4.740 -0.011 0.000 0.289 49 N C 0.067 175.493 175.510 -0.139 0.000 1.209 49 N CA 0.982 53.937 53.050 -0.158 0.000 1.154 49 N CB -0.664 37.734 38.487 -0.148 0.000 1.444 49 N HN 1.467 nan 8.380 nan 0.000 0.529 50 A N 1.390 124.181 122.820 -0.049 0.000 2.574 50 A HA 0.629 4.942 4.320 -0.011 0.000 0.297 50 A C -1.078 176.659 177.584 0.255 0.000 1.062 50 A CA -0.776 51.337 52.037 0.126 0.000 0.686 50 A CB 1.487 20.422 19.000 -0.108 0.000 1.285 50 A HN 0.473 nan 8.150 nan 0.000 0.403 51 E N 1.443 121.911 120.200 0.447 0.000 2.321 51 E HA 0.565 4.908 4.350 -0.011 0.000 0.281 51 E C -0.114 176.547 176.600 0.102 0.000 0.910 51 E CA 0.279 56.792 56.400 0.188 0.000 0.770 51 E CB 1.685 31.425 29.700 0.067 0.000 1.225 51 E HN 2.015 nan 8.360 nan 0.000 0.417 52 S N 2.225 117.933 115.700 0.013 0.000 3.387 52 S HA -0.243 4.220 4.470 -0.011 0.000 0.633 52 S C -0.396 174.226 174.600 0.036 0.000 2.641 52 S CA 0.886 59.068 58.200 -0.031 0.000 2.931 52 S CB -0.332 62.801 63.200 -0.112 0.000 0.327 52 S HN 0.732 nan 8.310 nan 0.000 1.716 53 R N -0.240 120.250 120.500 -0.018 0.000 2.536 53 R HA 0.698 5.031 4.340 -0.011 0.000 0.279 53 R C -1.248 174.936 176.300 -0.193 0.000 1.001 53 R CA -0.151 55.961 56.100 0.020 0.000 1.027 53 R CB 0.754 31.075 30.300 0.035 0.000 1.096 53 R HN 0.478 nan 8.270 nan 0.000 0.502 54 Y N -0.006 120.387 120.300 0.156 0.000 2.442 54 Y HA 0.302 4.846 4.550 -0.010 0.000 0.344 54 Y C -0.290 175.626 175.900 0.027 0.000 0.976 54 Y CA -1.049 57.103 58.100 0.086 0.000 1.040 54 Y CB 1.648 40.129 38.460 0.034 0.000 1.228 54 Y HN 0.175 nan 8.280 nan 0.000 0.451 55 V N 4.906 124.900 119.914 0.134 0.000 2.740 55 V HA 0.163 4.277 4.120 -0.011 0.000 0.303 55 V C -0.201 175.925 176.094 0.053 0.000 1.054 55 V CA -0.009 62.331 62.300 0.066 0.000 1.106 55 V CB 0.387 32.234 31.823 0.040 0.000 0.957 55 V HN 0.574 nan 8.190 nan 0.000 0.486 56 L N 3.018 124.270 121.223 0.048 0.000 2.388 56 L HA 0.993 5.327 4.340 -0.011 0.000 0.264 56 L C -0.546 176.361 176.870 0.062 0.000 0.998 56 L CA -0.212 54.671 54.840 0.071 0.000 0.817 56 L CB 2.386 44.495 42.059 0.082 0.000 1.338 56 L HN 0.530 nan 8.230 nan 0.000 0.414 57 T N 0.775 115.398 114.554 0.114 0.000 2.933 57 T HA 0.909 5.253 4.350 -0.011 0.000 0.305 57 T C -0.512 174.303 174.700 0.192 0.000 1.092 57 T CA 0.191 62.357 62.100 0.110 0.000 1.008 57 T CB 1.394 70.306 68.868 0.074 0.000 1.102 57 T HN 1.388 nan 8.240 nan 0.000 0.469 58 G N 2.732 111.646 108.800 0.189 0.000 2.554 58 G HA2 0.674 4.628 3.960 -0.011 0.000 0.306 58 G HA3 0.674 4.628 3.960 -0.011 0.000 0.306 58 G C -1.952 173.072 174.900 0.206 0.000 1.320 58 G CA -0.847 44.402 45.100 0.248 0.000 0.800 58 G HN 0.780 nan 8.290 nan 0.000 0.481 59 R N -1.079 119.553 120.500 0.221 0.000 2.808 59 R HA 0.645 4.978 4.340 -0.011 0.000 0.272 59 R C -1.574 174.887 176.300 0.269 0.000 0.995 59 R CA -0.846 55.369 56.100 0.190 0.000 0.917 59 R CB 2.375 32.727 30.300 0.086 0.000 1.217 59 R HN 0.823 nan 8.270 nan 0.000 0.471 60 Y N -1.876 118.463 120.300 0.065 0.000 2.588 60 Y HA 0.395 4.938 4.550 -0.011 0.000 0.343 60 Y C -1.195 174.728 175.900 0.039 0.000 1.065 60 Y CA -1.620 56.515 58.100 0.059 0.000 1.038 60 Y CB 1.295 39.777 38.460 0.038 0.000 1.297 60 Y HN 0.474 nan 8.280 nan 0.000 0.467 61 D N 1.472 121.878 120.400 0.011 0.000 2.336 61 D HA 0.140 4.774 4.640 -0.011 0.000 0.249 61 D C 0.891 177.094 176.300 -0.163 0.000 1.213 61 D CA 0.458 54.397 54.000 -0.102 0.000 0.870 61 D CB 1.326 42.141 40.800 0.024 0.000 1.076 61 D HN 0.717 nan 8.370 nan 0.000 0.483 62 S N 2.632 118.101 115.700 -0.385 0.000 2.481 62 S HA 0.051 4.515 4.470 -0.011 0.000 0.231 62 S C 0.998 175.586 174.600 -0.019 0.000 0.996 62 S CA 0.233 58.290 58.200 -0.238 0.000 0.942 62 S CB 0.144 63.166 63.200 -0.297 0.000 0.768 62 S HN 0.478 nan 8.310 nan 0.000 0.520 63 A N 2.728 125.535 122.820 -0.023 0.000 3.204 63 A HA 0.602 4.915 4.320 -0.011 0.000 0.327 63 A C -2.527 175.077 177.584 0.034 0.000 0.998 63 A CA -1.502 50.544 52.037 0.015 0.000 0.891 63 A CB 0.297 19.295 19.000 -0.003 0.000 1.061 63 A HN 0.407 nan 8.150 nan 0.000 0.478 64 P HA 0.382 nan 4.420 nan 0.000 0.272 64 P C 0.469 177.807 177.300 0.063 0.000 1.240 64 P CA 0.002 63.148 63.100 0.077 0.000 0.791 64 P CB 0.785 32.557 31.700 0.120 0.000 0.978 65 A N 0.974 123.830 122.820 0.059 0.000 2.409 65 A HA 0.303 4.616 4.320 -0.011 0.000 0.246 65 A C 1.331 178.946 177.584 0.052 0.000 1.099 65 A CA 0.729 52.795 52.037 0.048 0.000 0.789 65 A CB -0.664 18.361 19.000 0.043 0.000 1.053 65 A HN 0.682 nan 8.150 nan 0.000 0.503 66 T N -3.260 111.320 114.554 0.042 0.000 2.985 66 T HA 0.095 4.439 4.350 -0.011 0.000 0.254 66 T C 0.434 175.157 174.700 0.038 0.000 1.021 66 T CA 0.780 62.906 62.100 0.043 0.000 0.957 66 T CB -0.442 68.448 68.868 0.037 0.000 1.047 66 T HN 0.671 nan 8.240 nan 0.000 0.511 67 D N 1.716 122.137 120.400 0.034 0.000 2.392 67 D HA 0.318 4.952 4.640 -0.011 0.000 0.228 67 D C 1.529 177.847 176.300 0.030 0.000 1.003 67 D CA 0.708 54.725 54.000 0.029 0.000 0.917 67 D CB -0.645 40.170 40.800 0.025 0.000 0.890 67 D HN 0.613 nan 8.370 nan 0.000 0.532 68 G N -0.997 107.825 108.800 0.037 0.000 2.145 68 G HA2 -0.183 3.771 3.960 -0.011 0.000 0.145 68 G HA3 -0.183 3.771 3.960 -0.011 0.000 0.145 68 G C 0.026 174.949 174.900 0.038 0.000 1.017 68 G CA -0.195 44.926 45.100 0.036 0.000 0.682 68 G HN 0.298 nan 8.290 nan 0.000 0.504 69 S N -0.041 115.687 115.700 0.047 0.000 2.585 69 S HA 0.731 5.194 4.470 -0.011 0.000 0.277 69 S C 1.029 175.671 174.600 0.070 0.000 1.241 69 S CA 0.043 58.274 58.200 0.051 0.000 1.041 69 S CB 1.703 64.934 63.200 0.051 0.000 0.987 69 S HN 1.192 nan 8.310 nan 0.000 0.512 70 G N 0.955 109.796 108.800 0.069 0.000 2.651 70 G HA2 0.377 4.331 3.960 -0.011 0.000 0.260 70 G HA3 0.377 4.331 3.960 -0.011 0.000 0.260 70 G C -0.536 174.451 174.900 0.144 0.000 1.216 70 G CA -0.426 44.731 45.100 0.096 0.000 0.913 70 G HN 0.580 nan 8.290 nan 0.000 0.535 71 T N 0.894 115.583 114.554 0.225 0.000 2.728 71 T HA 0.526 4.869 4.350 -0.011 0.000 0.296 71 T C 0.636 175.467 174.700 0.218 0.000 0.940 71 T CA 0.007 62.252 62.100 0.241 0.000 1.013 71 T CB 1.112 70.174 68.868 0.324 0.000 0.912 71 T HN 0.802 nan 8.240 nan 0.000 0.484 72 A N 4.549 127.468 122.820 0.165 0.000 2.425 72 A HA 0.733 5.047 4.320 -0.011 0.000 0.249 72 A C 0.113 177.807 177.584 0.184 0.000 1.084 72 A CA -0.518 51.605 52.037 0.144 0.000 0.781 72 A CB -0.074 18.984 19.000 0.097 0.000 1.019 72 A HN 0.976 nan 8.150 nan 0.000 0.490 73 L N -0.470 120.864 121.223 0.185 0.000 2.720 73 L HA 1.014 5.348 4.340 -0.011 0.000 0.261 73 L C -0.350 176.632 176.870 0.187 0.000 1.046 73 L CA -0.593 54.390 54.840 0.239 0.000 0.886 73 L CB 1.768 44.014 42.059 0.313 0.000 1.493 73 L HN 1.067 nan 8.230 nan 0.000 0.407 74 G N -0.162 108.777 108.800 0.231 0.000 2.720 74 G HA2 0.670 4.624 3.960 -0.011 0.000 0.295 74 G HA3 0.670 4.624 3.960 -0.011 0.000 0.295 74 G C -2.403 172.672 174.900 0.292 0.000 1.437 74 G CA -0.281 44.887 45.100 0.112 0.000 0.886 74 G HN 1.232 nan 8.290 nan 0.000 0.509 75 W N -0.481 120.881 121.300 0.103 0.000 3.025 75 W HA 0.819 5.474 4.660 -0.009 0.000 0.343 75 W C -1.044 175.570 176.519 0.158 0.000 1.246 75 W CA -1.272 56.124 57.345 0.086 0.000 1.178 75 W CB 1.018 30.491 29.460 0.021 0.000 1.463 75 W HN 0.614 nan 8.180 nan 0.000 0.578 76 T N 1.531 116.294 114.554 0.347 0.000 2.893 76 T HA 0.612 4.956 4.350 -0.011 0.000 0.293 76 T C -1.555 173.250 174.700 0.176 0.000 1.027 76 T CA -0.676 61.535 62.100 0.186 0.000 0.988 76 T CB 1.885 70.793 68.868 0.068 0.000 1.043 76 T HN 0.457 nan 8.240 nan 0.000 0.461 77 V N 2.072 121.995 119.914 0.015 0.000 2.443 77 V HA 0.689 4.802 4.120 -0.011 0.000 0.293 77 V C 0.048 175.810 176.094 -0.554 0.000 1.021 77 V CA -1.054 61.050 62.300 -0.327 0.000 0.848 77 V CB 1.496 32.891 31.823 -0.714 0.000 0.998 77 V HN 1.123 nan 8.190 nan 0.000 0.424 78 A N 4.485 127.098 122.820 -0.345 0.000 2.350 78 A HA 0.409 4.723 4.320 -0.011 0.000 0.293 78 A C -0.250 177.177 177.584 -0.262 0.000 1.231 78 A CA -0.323 51.576 52.037 -0.230 0.000 0.883 78 A CB -0.172 18.797 19.000 -0.051 0.000 1.133 78 A HN 0.934 nan 8.150 nan 0.000 0.533 79 W N 3.077 124.333 121.300 -0.072 0.000 1.317 79 W HA 0.213 4.866 4.660 -0.011 0.000 0.492 79 W C 0.928 177.481 176.519 0.057 0.000 0.581 79 W CA 0.139 57.330 57.345 -0.257 0.000 2.503 79 W CB 0.087 29.348 29.460 -0.332 0.000 1.157 79 W HN 0.561 nan 8.180 nan 0.000 0.299 80 K N 3.099 123.740 120.400 0.401 0.000 2.507 80 K HA 0.204 4.517 4.320 -0.011 0.000 0.252 80 K C -0.619 176.186 176.600 0.341 0.000 0.943 80 K CA -0.445 56.053 56.287 0.353 0.000 0.808 80 K CB 0.826 33.436 32.500 0.184 0.000 1.142 80 K HN 0.239 nan 8.250 nan 0.000 0.426 81 N N 1.655 120.487 118.700 0.220 0.000 3.387 81 N HA 0.126 4.859 4.740 -0.011 0.000 0.322 81 N C 0.291 175.753 175.510 -0.080 0.000 1.588 81 N CA -0.670 52.367 53.050 -0.022 0.000 0.778 81 N CB -0.016 38.275 38.487 -0.327 0.000 1.883 81 N HN 0.546 nan 8.380 nan 0.000 0.628 82 N N -1.451 117.110 118.700 -0.232 0.000 2.132 82 N HA -0.198 4.535 4.740 -0.011 0.000 0.191 82 N C 0.300 175.542 175.510 -0.448 0.000 1.015 82 N CA 1.656 54.450 53.050 -0.426 0.000 0.864 82 N CB -0.166 37.850 38.487 -0.785 0.000 1.006 82 N HN 0.421 nan 8.380 nan 0.000 0.430 83 Y N -0.382 119.899 120.300 -0.033 0.000 2.524 83 Y HA 0.234 4.778 4.550 -0.011 0.000 0.270 83 Y C 0.731 176.649 175.900 0.031 0.000 1.094 83 Y CA 0.053 58.150 58.100 -0.005 0.000 1.276 83 Y CB 0.516 38.967 38.460 -0.016 0.000 1.130 83 Y HN -0.024 nan 8.280 nan 0.000 0.536 84 R N -1.058 119.557 120.500 0.192 0.000 2.752 84 R HA 0.362 4.696 4.340 -0.011 0.000 0.277 84 R C -1.905 174.492 176.300 0.162 0.000 1.024 84 R CA -0.950 55.244 56.100 0.157 0.000 0.866 84 R CB 0.854 31.256 30.300 0.171 0.000 1.278 84 R HN -0.170 nan 8.270 nan 0.000 0.473 85 N N -0.434 118.297 118.700 0.051 0.000 2.461 85 N HA 0.389 5.123 4.740 -0.011 0.000 0.284 85 N C -0.752 174.613 175.510 -0.241 0.000 1.049 85 N CA -0.197 52.824 53.050 -0.047 0.000 0.889 85 N CB 2.226 40.637 38.487 -0.126 0.000 1.365 85 N HN 0.736 nan 8.380 nan 0.000 0.499 86 A N 2.322 125.084 122.820 -0.097 0.000 2.275 86 A HA 0.133 4.447 4.320 -0.011 0.000 0.212 86 A C -0.036 177.507 177.584 -0.069 0.000 1.201 86 A CA 0.092 52.062 52.037 -0.113 0.000 0.843 86 A CB -0.476 18.495 19.000 -0.049 0.000 0.873 86 A HN 0.798 nan 8.150 nan 0.000 0.492 87 H N 0.431 119.555 119.070 0.090 0.000 2.677 87 H HA -0.149 4.400 4.556 -0.011 0.000 0.321 87 H C 0.227 175.594 175.328 0.064 0.000 1.171 87 H CA 0.840 56.927 56.048 0.066 0.000 1.139 87 H CB -2.080 27.705 29.762 0.037 0.000 1.515 87 H HN 0.887 nan 8.280 nan 0.000 0.423 88 S N -1.882 113.937 115.700 0.200 0.000 2.611 88 S HA 0.914 5.378 4.470 -0.011 0.000 0.268 88 S C -0.899 173.853 174.600 0.254 0.000 1.156 88 S CA -0.440 57.870 58.200 0.183 0.000 0.817 88 S CB 2.856 66.134 63.200 0.130 0.000 1.122 88 S HN 1.041 nan 8.310 nan 0.000 0.466 89 A N 0.483 123.419 122.820 0.192 0.000 2.574 89 A HA 0.850 5.163 4.320 -0.011 0.000 0.297 89 A C -0.763 176.842 177.584 0.036 0.000 1.062 89 A CA -0.725 51.353 52.037 0.068 0.000 0.686 89 A CB 1.688 20.677 19.000 -0.018 0.000 1.285 89 A HN 0.931 nan 8.150 nan 0.000 0.403 90 T N 1.971 116.468 114.554 -0.094 0.000 2.824 90 T HA 0.672 5.015 4.350 -0.011 0.000 0.282 90 T C -0.241 174.199 174.700 -0.432 0.000 0.993 90 T CA -0.096 61.797 62.100 -0.344 0.000 0.967 90 T CB 1.360 69.868 68.868 -0.601 0.000 0.960 90 T HN 1.029 nan 8.240 nan 0.000 0.441 91 T N 0.645 114.953 114.554 -0.409 0.000 2.779 91 T HA 0.530 4.873 4.350 -0.011 0.000 0.280 91 T C -0.643 173.789 174.700 -0.446 0.000 0.987 91 T CA -0.856 61.066 62.100 -0.296 0.000 0.966 91 T CB 0.831 69.611 68.868 -0.147 0.000 0.933 91 T HN 0.541 nan 8.240 nan 0.000 0.442 92 W N 2.408 123.334 121.300 -0.623 0.000 2.335 92 W HA 0.516 5.171 4.660 -0.009 0.000 0.307 92 W C 0.342 176.504 176.519 -0.595 0.000 1.117 92 W CA -0.843 56.084 57.345 -0.698 0.000 1.228 92 W CB 1.737 30.340 29.460 -1.429 0.000 1.240 92 W HN 0.677 nan 8.180 nan 0.000 0.468 93 S N 2.382 118.010 115.700 -0.120 0.000 2.473 93 S HA 0.871 5.335 4.470 -0.011 0.000 0.307 93 S C 0.021 174.618 174.600 -0.005 0.000 1.094 93 S CA 0.087 58.247 58.200 -0.065 0.000 1.070 93 S CB 1.382 64.557 63.200 -0.041 0.000 1.019 93 S HN 0.754 nan 8.310 nan 0.000 0.480 94 G N 2.955 111.775 108.800 0.033 0.000 2.435 94 G HA2 0.467 4.420 3.960 -0.011 0.000 0.228 94 G HA3 0.467 4.420 3.960 -0.011 0.000 0.228 94 G C -2.032 172.934 174.900 0.110 0.000 1.198 94 G CA -0.499 44.648 45.100 0.077 0.000 0.948 94 G HN 0.912 nan 8.290 nan 0.000 0.487 95 Q N -1.308 118.571 119.800 0.132 0.000 2.418 95 Q HA 0.613 4.947 4.340 -0.011 0.000 0.282 95 Q C -1.928 174.177 176.000 0.175 0.000 1.044 95 Q CA -1.050 54.844 55.803 0.152 0.000 0.813 95 Q CB 2.605 31.413 28.738 0.117 0.000 1.428 95 Q HN 0.756 nan 8.270 nan 0.000 0.402 96 Y N 1.264 121.601 120.300 0.063 0.000 2.313 96 Y HA 0.535 5.079 4.550 -0.011 0.000 0.332 96 Y C -1.357 174.590 175.900 0.079 0.000 1.071 96 Y CA -0.448 57.673 58.100 0.036 0.000 1.169 96 Y CB 1.361 39.828 38.460 0.011 0.000 1.192 96 Y HN 0.477 nan 8.280 nan 0.000 0.487 97 V N 7.388 126.976 119.914 -0.544 0.000 2.376 97 V HA 0.500 4.614 4.120 -0.011 0.000 0.287 97 V C 0.590 176.299 176.094 -0.642 0.000 1.015 97 V CA -0.450 61.600 62.300 -0.417 0.000 0.834 97 V CB 0.881 32.620 31.823 -0.140 0.000 1.001 97 V HN 1.072 nan 8.190 nan 0.000 0.428 98 G N 2.633 111.121 108.800 -0.521 0.000 2.588 98 G HA2 0.695 4.649 3.960 -0.011 0.000 0.278 98 G HA3 0.695 4.649 3.960 -0.011 0.000 0.278 98 G C 0.279 175.140 174.900 -0.066 0.000 1.307 98 G CA 0.213 45.158 45.100 -0.258 0.000 1.016 98 G HN 1.634 nan 8.290 nan 0.000 0.503 99 G N -2.905 105.909 108.800 0.024 0.000 2.555 99 G HA2 0.399 4.352 3.960 -0.011 0.000 0.686 99 G HA3 0.399 4.352 3.960 -0.011 0.000 0.686 99 G C 0.932 175.857 174.900 0.041 0.000 1.275 99 G CA 0.468 45.587 45.100 0.031 0.000 0.871 99 G HN 1.841 nan 8.290 nan 0.000 0.603 100 A N -0.117 122.724 122.820 0.035 0.000 1.887 100 A HA -0.125 4.189 4.320 -0.011 0.000 0.225 100 A C 1.526 179.132 177.584 0.037 0.000 1.464 100 A CA 2.993 55.048 52.037 0.031 0.000 0.717 100 A CB -0.444 18.571 19.000 0.025 0.000 0.848 100 A HN 1.519 nan 8.150 nan 0.000 0.477 101 E N 0.242 120.469 120.200 0.045 0.000 2.069 101 E HA 0.581 4.924 4.350 -0.011 0.000 0.254 101 E C -0.007 176.648 176.600 0.092 0.000 1.088 101 E CA 0.166 56.606 56.400 0.067 0.000 1.017 101 E CB -0.384 29.356 29.700 0.068 0.000 1.226 101 E HN 0.589 nan 8.360 nan 0.000 0.458 102 A N 3.890 126.776 122.820 0.111 0.000 2.507 102 A HA 0.361 4.675 4.320 -0.011 0.000 0.235 102 A C 0.224 178.005 177.584 0.327 0.000 1.070 102 A CA 0.281 52.417 52.037 0.166 0.000 0.768 102 A CB 0.422 19.592 19.000 0.284 0.000 1.011 102 A HN 0.576 nan 8.150 nan 0.000 0.502 103 R N 0.027 120.686 120.500 0.265 0.000 2.774 103 R HA 0.570 4.904 4.340 -0.011 0.000 0.272 103 R C -1.514 174.869 176.300 0.138 0.000 1.000 103 R CA -0.727 55.578 56.100 0.342 0.000 0.906 103 R CB 1.851 32.278 30.300 0.211 0.000 1.227 103 R HN 0.654 nan 8.270 nan 0.000 0.468 104 I N 2.115 122.762 120.570 0.127 0.000 2.382 104 I HA 0.281 4.444 4.170 -0.011 0.000 0.286 104 I C -0.657 175.626 176.117 0.276 0.000 1.002 104 I CA -0.877 60.468 61.300 0.076 0.000 1.135 104 I CB 1.483 39.379 38.000 -0.174 0.000 1.288 104 I HN 0.289 nan 8.210 nan 0.000 0.448 105 N N 5.355 124.179 118.700 0.206 0.000 2.437 105 N HA 0.341 5.074 4.740 -0.011 0.000 0.259 105 N C -0.211 175.431 175.510 0.220 0.000 0.983 105 N CA -0.188 52.990 53.050 0.212 0.000 0.937 105 N CB 1.986 40.554 38.487 0.135 0.000 1.122 105 N HN 0.662 nan 8.380 nan 0.000 0.499 106 T N -0.738 113.993 114.554 0.296 0.000 2.930 106 T HA 0.513 4.856 4.350 -0.011 0.000 0.290 106 T C -0.417 174.423 174.700 0.233 0.000 1.052 106 T CA -0.804 61.460 62.100 0.273 0.000 1.017 106 T CB 2.101 71.215 68.868 0.410 0.000 1.137 106 T HN 0.284 nan 8.240 nan 0.000 0.511 107 Q N 0.909 120.783 119.800 0.122 0.000 2.345 107 Q HA 0.589 4.923 4.340 -0.011 0.000 0.268 107 Q C -1.078 174.902 176.000 -0.033 0.000 1.054 107 Q CA -1.004 54.793 55.803 -0.011 0.000 0.835 107 Q CB 2.314 31.006 28.738 -0.077 0.000 1.339 107 Q HN 0.829 nan 8.270 nan 0.000 0.447 108 W N 1.709 122.897 121.300 -0.186 0.000 2.962 108 W HA 0.723 5.379 4.660 -0.007 0.000 0.341 108 W C -2.023 174.303 176.519 -0.322 0.000 1.155 108 W CA -1.046 56.046 57.345 -0.420 0.000 1.165 108 W CB 0.687 29.625 29.460 -0.871 0.000 1.435 108 W HN 0.427 nan 8.180 nan 0.000 0.546 109 L N 3.510 124.754 121.223 0.034 0.000 2.372 109 L HA 0.372 4.705 4.340 -0.011 0.000 0.274 109 L C -0.834 176.075 176.870 0.065 0.000 0.988 109 L CA -0.946 53.913 54.840 0.031 0.000 0.833 109 L CB 1.796 43.822 42.059 -0.055 0.000 1.236 109 L HN 0.307 nan 8.230 nan 0.000 0.410 110 L N 3.350 124.678 121.223 0.174 0.000 2.277 110 L HA 0.524 4.858 4.340 -0.011 0.000 0.284 110 L C -0.297 176.586 176.870 0.023 0.000 1.028 110 L CA 0.358 55.224 54.840 0.042 0.000 0.835 110 L CB 1.486 43.544 42.059 -0.001 0.000 1.215 110 L HN 0.438 nan 8.230 nan 0.000 0.425 111 T N 3.368 117.924 114.554 0.003 0.000 2.744 111 T HA 0.497 4.841 4.350 -0.011 0.000 0.291 111 T C 0.021 174.728 174.700 0.012 0.000 0.957 111 T CA -0.363 61.735 62.100 -0.004 0.000 1.002 111 T CB 0.758 69.620 68.868 -0.009 0.000 0.919 111 T HN 0.699 nan 8.240 nan 0.000 0.468 112 S N 1.935 117.631 115.700 -0.006 0.000 2.578 112 S HA 0.619 5.083 4.470 -0.011 0.000 0.283 112 S C 0.869 175.470 174.600 0.001 0.000 1.195 112 S CA -1.022 57.183 58.200 0.009 0.000 1.050 112 S CB 1.364 64.557 63.200 -0.012 0.000 1.012 112 S HN 0.879 nan 8.310 nan 0.000 0.511 113 G N 1.773 110.589 108.800 0.026 0.000 2.398 113 G HA2 0.459 4.413 3.960 -0.011 0.000 0.246 113 G HA3 0.459 4.413 3.960 -0.011 0.000 0.246 113 G C 0.042 174.930 174.900 -0.021 0.000 1.289 113 G CA -0.253 44.846 45.100 -0.000 0.000 0.869 113 G HN 0.762 nan 8.290 nan 0.000 0.543 114 T N -1.311 113.223 114.554 -0.034 0.000 2.883 114 T HA 0.698 5.041 4.350 -0.011 0.000 0.296 114 T C 0.482 175.165 174.700 -0.029 0.000 1.117 114 T CA -0.191 61.883 62.100 -0.043 0.000 1.006 114 T CB 1.370 70.194 68.868 -0.074 0.000 1.191 114 T HN 0.857 nan 8.240 nan 0.000 0.508 115 T N -0.074 114.467 114.554 -0.020 0.000 2.734 115 T HA 0.222 4.565 4.350 -0.011 0.000 0.314 115 T C 0.953 175.658 174.700 0.009 0.000 1.057 115 T CA -0.359 61.739 62.100 -0.003 0.000 1.047 115 T CB 0.250 69.124 68.868 0.009 0.000 0.991 115 T HN 0.612 nan 8.240 nan 0.000 0.540 116 E N 0.726 120.938 120.200 0.020 0.000 2.204 116 E HA 0.006 4.350 4.350 -0.011 0.000 0.194 116 E C 2.403 179.045 176.600 0.070 0.000 0.989 116 E CA 1.291 57.713 56.400 0.036 0.000 0.824 116 E CB -1.091 28.627 29.700 0.030 0.000 0.756 116 E HN 0.825 nan 8.360 nan 0.000 0.477 117 A N 1.453 124.316 122.820 0.073 0.000 1.972 117 A HA -0.153 4.161 4.320 -0.011 0.000 0.219 117 A C 1.720 179.424 177.584 0.201 0.000 1.169 117 A CA 1.310 53.419 52.037 0.119 0.000 0.635 117 A CB -0.210 18.845 19.000 0.090 0.000 0.810 117 A HN 0.092 nan 8.150 nan 0.000 0.446 118 N N -0.640 118.120 118.700 0.099 0.000 2.236 118 N HA 0.236 4.970 4.740 -0.011 0.000 0.196 118 N C 1.383 176.793 175.510 -0.166 0.000 1.114 118 N CA 0.759 53.801 53.050 -0.013 0.000 0.859 118 N CB 0.160 38.600 38.487 -0.079 0.000 0.982 118 N HN 0.426 nan 8.380 nan 0.000 0.493 119 A N 1.166 123.982 122.820 -0.007 0.000 2.019 119 A HA -0.118 4.196 4.320 -0.011 0.000 0.219 119 A C 1.942 179.511 177.584 -0.026 0.000 1.164 119 A CA 0.711 52.731 52.037 -0.029 0.000 0.644 119 A CB -0.900 18.117 19.000 0.028 0.000 0.805 119 A HN 0.623 nan 8.150 nan 0.000 0.449 120 W N 1.506 122.803 121.300 -0.005 0.000 2.350 120 W HA -0.175 4.480 4.660 -0.009 0.000 0.289 120 W C 0.789 177.303 176.519 -0.007 0.000 1.215 120 W CA 1.344 58.684 57.345 -0.007 0.000 1.236 120 W CB -0.578 28.878 29.460 -0.008 0.000 1.130 120 W HN 0.489 nan 8.180 nan 0.000 0.541 121 K N 1.380 121.135 120.400 -1.075 0.000 2.699 121 K HA 0.269 4.582 4.320 -0.011 0.000 0.210 121 K C 1.329 177.635 176.600 -0.489 0.000 1.076 121 K CA 0.578 56.270 56.287 -0.992 0.000 1.109 121 K CB 0.032 31.486 32.500 -1.744 0.000 0.862 121 K HN -0.015 nan 8.250 nan 0.000 0.470 122 S N -0.515 115.007 115.700 -0.296 0.000 2.461 122 S HA -0.036 4.428 4.470 -0.011 0.000 0.228 122 S C 0.515 175.048 174.600 -0.112 0.000 1.005 122 S CA 0.195 58.293 58.200 -0.170 0.000 0.942 122 S CB -0.205 62.934 63.200 -0.103 0.000 0.776 122 S HN 0.229 nan 8.310 nan 0.000 0.514 123 T N 2.540 117.034 114.554 -0.101 0.000 2.864 123 T HA 0.562 4.906 4.350 -0.011 0.000 0.299 123 T C -0.668 174.007 174.700 -0.042 0.000 1.011 123 T CA -0.555 61.514 62.100 -0.052 0.000 0.975 123 T CB 1.253 70.096 68.868 -0.041 0.000 0.962 123 T HN 0.191 nan 8.240 nan 0.000 0.448 124 L N 3.025 124.253 121.223 0.008 0.000 2.350 124 L HA 0.693 5.027 4.340 -0.011 0.000 0.275 124 L C 0.122 176.966 176.870 -0.042 0.000 1.099 124 L CA -0.836 54.020 54.840 0.026 0.000 0.808 124 L CB 1.329 43.480 42.059 0.152 0.000 1.149 124 L HN 0.319 nan 8.230 nan 0.000 0.442 125 V N 2.252 122.011 119.914 -0.259 0.000 2.667 125 V HA 0.977 5.091 4.120 -0.011 0.000 0.308 125 V C 0.050 175.522 176.094 -1.037 0.000 1.048 125 V CA 0.170 62.148 62.300 -0.537 0.000 0.928 125 V CB 1.653 33.281 31.823 -0.325 0.000 1.004 125 V HN 0.866 nan 8.190 nan 0.000 0.444 126 G N 3.934 111.668 108.800 -1.776 0.000 2.619 126 G HA2 0.644 4.598 3.960 -0.011 0.000 0.305 126 G HA3 0.644 4.598 3.960 -0.011 0.000 0.305 126 G C -1.655 172.485 174.900 -1.266 0.000 1.330 126 G CA -0.315 43.822 45.100 -1.605 0.000 0.789 126 G HN 1.373 nan 8.290 nan 0.000 0.487 127 H N -1.346 117.376 119.070 -0.579 0.000 2.865 127 H HA 0.754 5.303 4.556 -0.012 0.000 0.362 127 H C -1.911 173.568 175.328 0.250 0.000 1.114 127 H CA -0.986 54.973 56.048 -0.148 0.000 1.208 127 H CB 2.609 32.312 29.762 -0.097 0.000 1.727 127 H HN 0.249 nan 8.280 nan 0.000 0.534 128 D N 2.474 123.144 120.400 0.450 0.000 2.505 128 D HA 0.265 4.899 4.640 -0.011 0.000 0.249 128 D C -0.510 175.875 176.300 0.141 0.000 1.082 128 D CA -0.503 53.645 54.000 0.247 0.000 0.839 128 D CB 2.354 43.306 40.800 0.254 0.000 1.317 128 D HN 0.585 nan 8.370 nan 0.000 0.497 129 T N 2.413 116.970 114.554 0.005 0.000 2.749 129 T HA 0.414 4.757 4.350 -0.011 0.000 0.287 129 T C -0.187 174.480 174.700 -0.055 0.000 0.970 129 T CA -0.338 61.811 62.100 0.081 0.000 0.980 129 T CB 0.159 69.105 68.868 0.130 0.000 0.924 129 T HN 0.062 nan 8.240 nan 0.000 0.456 130 F N 1.548 121.666 119.950 0.280 0.000 2.458 130 F HA 0.678 5.199 4.527 -0.011 0.000 0.330 130 F C 0.937 177.056 175.800 0.531 0.000 1.082 130 F CA -0.620 57.608 58.000 0.381 0.000 0.995 130 F CB 2.098 41.302 39.000 0.339 0.000 1.170 130 F HN 0.387 nan 8.300 nan 0.000 0.478 131 T N 1.702 116.716 114.554 0.766 0.000 2.864 131 T HA 0.372 4.716 4.350 -0.011 0.000 0.299 131 T C -0.591 174.346 174.700 0.396 0.000 1.166 131 T CA -0.851 61.617 62.100 0.613 0.000 1.007 131 T CB 1.321 70.400 68.868 0.352 0.000 1.219 131 T HN 0.428 nan 8.240 nan 0.000 0.506 132 K N 0.000 120.426 120.400 0.044 0.000 2.780 132 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 132 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 132 K CB 0.000 32.247 32.500 -0.422 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543