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 1tq8_1_D DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTAPIYEI LHDAKERAHN AGAKNVEERP IVGAPVDALV DATA SEQUENCE NLADEEKADL LVVGNVGLST IAGRLLGSVP ANVSRRAKVD VLIVHTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.579 174.600 -0.034 0.000 1.055 13 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 13 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 14 L N 2.635 123.831 121.223 -0.045 0.000 2.483 14 L HA 0.319 4.659 4.340 -0.000 0.000 0.277 14 L C 0.976 177.804 176.870 -0.070 0.000 1.248 14 L CA 0.263 55.068 54.840 -0.058 0.000 0.825 14 L CB 0.513 42.525 42.059 -0.078 0.000 1.096 14 L HN 0.574 nan 8.230 nan 0.000 0.512 15 S N 0.303 115.957 115.700 -0.076 0.000 2.621 15 S HA 0.741 5.211 4.470 -0.000 0.000 0.302 15 S C -0.213 174.303 174.600 -0.140 0.000 1.093 15 S CA -0.896 57.258 58.200 -0.077 0.000 1.017 15 S CB 1.763 64.939 63.200 -0.039 0.000 1.077 15 S HN 0.729 nan 8.310 nan 0.000 0.517 16 A N 0.893 123.639 122.820 -0.123 0.000 2.448 16 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 16 A C -0.405 177.114 177.584 -0.108 0.000 1.080 16 A CA -0.374 51.563 52.037 -0.167 0.000 0.779 16 A CB -0.564 18.397 19.000 -0.066 0.000 1.026 16 A HN 0.782 nan 8.150 nan 0.000 0.499 17 Y N 0.625 120.934 120.300 0.014 0.000 2.632 17 Y HA 0.062 4.612 4.550 -0.000 0.000 0.329 17 Y C 1.254 177.159 175.900 0.008 0.000 1.174 17 Y CA 0.357 58.464 58.100 0.013 0.000 1.469 17 Y CB 0.690 39.156 38.460 0.011 0.000 1.242 17 Y HN 0.748 nan 8.280 nan 0.000 0.540 18 K N 0.539 121.044 120.400 0.175 0.000 2.335 18 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 18 K C -0.123 176.518 176.600 0.069 0.000 1.058 18 K CA 0.557 56.901 56.287 0.095 0.000 0.988 18 K CB 0.678 33.217 32.500 0.066 0.000 0.880 18 K HN 0.433 nan 8.250 nan 0.000 0.513 19 T N 1.361 115.954 114.554 0.065 0.000 2.963 19 T HA 0.346 4.696 4.350 -0.000 0.000 0.328 19 T C -1.013 173.677 174.700 -0.017 0.000 1.048 19 T CA -0.618 61.494 62.100 0.020 0.000 1.033 19 T CB 1.434 70.308 68.868 0.011 0.000 1.010 19 T HN -0.274 nan 8.240 nan 0.000 0.469 20 V N 3.825 123.722 119.914 -0.028 0.000 2.427 20 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 20 V C -0.006 176.049 176.094 -0.065 0.000 1.034 20 V CA -0.742 61.514 62.300 -0.073 0.000 0.893 20 V CB 1.747 33.530 31.823 -0.067 0.000 0.982 20 V HN 0.618 nan 8.190 nan 0.000 0.452 21 V N 5.311 125.177 119.914 -0.081 0.000 2.495 21 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 21 V C -0.358 175.695 176.094 -0.068 0.000 1.031 21 V CA -0.595 61.667 62.300 -0.064 0.000 0.871 21 V CB 1.966 33.754 31.823 -0.058 0.000 0.988 21 V HN 0.630 nan 8.190 nan 0.000 0.432 22 V N 4.091 123.971 119.914 -0.056 0.000 2.709 22 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 22 V C 0.277 176.346 176.094 -0.043 0.000 1.062 22 V CA 0.021 62.290 62.300 -0.053 0.000 0.901 22 V CB 2.044 33.836 31.823 -0.052 0.000 1.003 22 V HN 0.967 nan 8.190 nan 0.000 0.425 23 G N 2.794 111.571 108.800 -0.039 0.000 2.367 23 G HA2 0.605 4.565 3.960 -0.000 0.000 0.314 23 G HA3 0.605 4.565 3.960 -0.000 0.000 0.314 23 G C -0.523 174.360 174.900 -0.028 0.000 1.130 23 G CA -0.160 44.921 45.100 -0.032 0.000 0.864 23 G HN 1.006 nan 8.290 nan 0.000 0.486 24 T N -0.436 114.102 114.554 -0.025 0.000 2.956 24 T HA 0.419 4.769 4.350 -0.000 0.000 0.312 24 T C -0.483 174.206 174.700 -0.018 0.000 1.151 24 T CA -0.514 61.573 62.100 -0.022 0.000 1.024 24 T CB 1.846 70.700 68.868 -0.023 0.000 1.140 24 T HN 0.543 nan 8.240 nan 0.000 0.473 25 D N 1.597 121.988 120.400 -0.014 0.000 2.469 25 D HA 0.270 4.910 4.640 -0.000 0.000 0.215 25 D C 1.410 177.706 176.300 -0.007 0.000 1.154 25 D CA 0.565 54.559 54.000 -0.012 0.000 0.832 25 D CB -0.039 40.754 40.800 -0.013 0.000 1.008 25 D HN 1.114 nan 8.370 nan 0.000 0.506 26 G N 0.880 109.677 108.800 -0.006 0.000 2.195 26 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 26 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 26 G C 0.495 175.395 174.900 -0.001 0.000 0.984 26 G CA 0.398 45.497 45.100 -0.001 0.000 0.633 26 G HN 0.833 nan 8.290 nan 0.000 0.525 27 S N 0.277 115.975 115.700 -0.004 0.000 2.584 27 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 27 S C 1.049 175.646 174.600 -0.004 0.000 1.346 27 S CA 0.476 58.674 58.200 -0.004 0.000 1.018 27 S CB 1.257 64.453 63.200 -0.006 0.000 0.899 27 S HN 0.139 nan 8.310 nan 0.000 0.542 28 D N 1.442 121.840 120.400 -0.002 0.000 2.117 28 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 28 D C 2.336 178.633 176.300 -0.004 0.000 0.987 28 D CA 1.880 55.879 54.000 -0.002 0.000 0.829 28 D CB -0.579 40.220 40.800 -0.001 0.000 0.961 28 D HN 0.766 nan 8.370 nan 0.000 0.460 29 S N 0.194 115.891 115.700 -0.005 0.000 2.368 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 29 S C 1.524 176.119 174.600 -0.009 0.000 1.030 29 S CA 0.663 58.859 58.200 -0.006 0.000 0.999 29 S CB -0.258 62.938 63.200 -0.006 0.000 0.844 29 S HN 0.109 nan 8.310 nan 0.000 0.459 33 A N 1.098 123.909 122.820 -0.016 0.000 1.930 33 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 33 A C 1.956 179.525 177.584 -0.025 0.000 1.175 33 A CA 1.550 53.575 52.037 -0.020 0.000 0.627 33 A CB -0.314 18.672 19.000 -0.023 0.000 0.815 33 A HN 0.056 nan 8.150 nan 0.000 0.443 34 V N 0.666 120.564 119.914 -0.027 0.000 2.343 34 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 34 V C 2.178 178.254 176.094 -0.031 0.000 1.051 34 V CA 2.263 64.543 62.300 -0.034 0.000 1.036 34 V CB -0.769 31.032 31.823 -0.037 0.000 0.654 34 V HN 0.505 nan 8.190 nan 0.000 0.451 35 D N -0.027 120.360 120.400 -0.022 0.000 2.084 35 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 35 D C 2.304 178.598 176.300 -0.010 0.000 0.990 35 D CA 1.501 55.492 54.000 -0.015 0.000 0.826 35 D CB -0.334 40.461 40.800 -0.008 0.000 0.971 35 D HN 0.228 nan 8.370 nan 0.000 0.453 36 R N 1.354 121.849 120.500 -0.009 0.000 2.091 36 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 36 R C 1.938 178.234 176.300 -0.006 0.000 1.136 36 R CA 1.849 57.947 56.100 -0.004 0.000 0.959 36 R CB -0.838 29.459 30.300 -0.004 0.000 0.856 36 R HN 0.104 nan 8.270 nan 0.000 0.437 37 A N -0.023 122.786 122.820 -0.019 0.000 1.969 37 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 37 A C 2.342 179.915 177.584 -0.018 0.000 1.169 37 A CA 1.559 53.580 52.037 -0.027 0.000 0.635 37 A CB -0.874 18.101 19.000 -0.043 0.000 0.810 37 A HN 0.494 nan 8.150 nan 0.000 0.445 38 A N -0.978 121.830 122.820 -0.019 0.000 1.873 38 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 38 A C 2.194 179.780 177.584 0.004 0.000 1.186 38 A CA 1.690 53.717 52.037 -0.016 0.000 0.616 38 A CB -0.525 18.462 19.000 -0.022 0.000 0.823 38 A HN 0.512 nan 8.150 nan 0.000 0.442 39 Q N 0.048 119.853 119.800 0.009 0.000 2.135 39 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 39 Q C 1.945 177.964 176.000 0.031 0.000 0.981 39 Q CA 1.829 57.643 55.803 0.019 0.000 0.856 39 Q CB -0.248 28.500 28.738 0.017 0.000 0.902 39 Q HN 0.736 nan 8.270 nan 0.000 0.425 40 I N 0.321 120.914 120.570 0.038 0.000 2.333 40 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 40 I C 2.436 178.597 176.117 0.073 0.000 1.106 40 I CA 0.869 62.212 61.300 0.071 0.000 1.411 40 I CB -0.387 37.667 38.000 0.089 0.000 1.082 40 I HN 0.118 nan 8.210 nan 0.000 0.420 41 A N 0.599 123.446 122.820 0.045 0.000 1.930 41 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 41 A C 1.885 179.492 177.584 0.039 0.000 1.175 41 A CA 1.332 53.394 52.037 0.041 0.000 0.627 41 A CB -1.103 17.905 19.000 0.014 0.000 0.815 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 G N -1.281 107.539 108.800 0.033 0.000 2.596 42 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.295 42 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.295 42 G C 1.090 176.011 174.900 0.035 0.000 1.240 42 G CA 1.306 46.425 45.100 0.032 0.000 0.985 42 G HN 1.622 nan 8.290 nan 0.000 0.555 43 A N -1.452 121.388 122.820 0.033 0.000 2.390 43 A HA 0.477 4.797 4.320 -0.000 0.000 0.232 43 A C 1.554 179.156 177.584 0.030 0.000 1.233 43 A CA 1.442 53.499 52.037 0.034 0.000 0.907 43 A CB 0.287 19.303 19.000 0.028 0.000 0.967 43 A HN 0.492 nan 8.150 nan 0.000 0.512 44 D N -0.341 120.076 120.400 0.030 0.000 2.454 44 D HA 0.328 4.968 4.640 -0.000 0.000 0.214 44 D C 0.767 177.086 176.300 0.032 0.000 1.088 44 D CA 0.672 54.688 54.000 0.027 0.000 0.855 44 D CB 0.736 41.550 40.800 0.023 0.000 1.025 44 D HN 0.387 nan 8.370 nan 0.000 0.502 45 A N 0.729 123.572 122.820 0.037 0.000 2.299 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.332 45 A C -0.050 177.552 177.584 0.031 0.000 1.131 45 A CA -0.521 51.540 52.037 0.041 0.000 0.844 45 A CB 1.562 20.597 19.000 0.059 0.000 1.251 45 A HN -0.084 nan 8.150 nan 0.000 0.486 46 K N 0.541 120.956 120.400 0.026 0.000 2.227 46 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 46 K C -1.418 175.183 176.600 0.001 0.000 1.041 46 K CA -0.372 55.924 56.287 0.015 0.000 0.905 46 K CB 0.641 33.149 32.500 0.013 0.000 1.068 46 K HN 0.503 nan 8.250 nan 0.000 0.470 47 L N 6.831 128.047 121.223 -0.011 0.000 2.287 47 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 47 L C -1.269 175.578 176.870 -0.038 0.000 1.022 47 L CA -0.283 54.538 54.840 -0.031 0.000 0.814 47 L CB 1.039 43.069 42.059 -0.048 0.000 1.217 47 L HN 0.640 nan 8.230 nan 0.000 0.420 48 I N 6.536 127.083 120.570 -0.037 0.000 2.362 48 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 48 I C -0.513 175.580 176.117 -0.040 0.000 0.994 48 I CA -0.437 60.843 61.300 -0.033 0.000 1.158 48 I CB 1.466 39.451 38.000 -0.025 0.000 1.315 48 I HN 0.497 nan 8.210 nan 0.000 0.451 49 I N 5.933 126.479 120.570 -0.040 0.000 2.331 49 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 49 I C 0.311 176.410 176.117 -0.030 0.000 0.998 49 I CA -0.229 61.047 61.300 -0.041 0.000 1.267 49 I CB 1.508 39.478 38.000 -0.049 0.000 1.386 49 I HN 0.587 nan 8.210 nan 0.000 0.476 50 A N 4.567 127.368 122.820 -0.031 0.000 2.354 50 A HA 0.854 5.174 4.320 -0.000 0.000 0.321 50 A C -0.596 176.971 177.584 -0.028 0.000 1.125 50 A CA -0.534 51.486 52.037 -0.027 0.000 0.799 50 A CB 1.923 20.908 19.000 -0.026 0.000 1.293 50 A HN 0.563 nan 8.150 nan 0.000 0.452 51 S N -0.431 115.251 115.700 -0.030 0.000 2.566 51 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 51 S C -0.522 174.070 174.600 -0.013 0.000 1.157 51 S CA 0.114 58.298 58.200 -0.026 0.000 0.938 51 S CB 1.228 64.406 63.200 -0.036 0.000 1.087 51 S HN 1.914 nan 8.310 nan 0.000 0.474 52 A N 3.618 126.438 122.820 -0.000 0.000 2.409 52 A HA 0.428 4.748 4.320 -0.000 0.000 0.267 52 A C -0.695 176.927 177.584 0.064 0.000 1.127 52 A CA -0.055 51.996 52.037 0.022 0.000 0.795 52 A CB -0.179 18.822 19.000 0.003 0.000 1.061 52 A HN 0.903 nan 8.150 nan 0.000 0.502 53 Y N 4.267 124.525 120.300 -0.070 0.000 2.539 53 Y HA 0.329 4.879 4.550 -0.000 0.000 0.352 53 Y C 0.581 176.452 175.900 -0.049 0.000 1.004 53 Y CA -0.700 57.355 58.100 -0.075 0.000 1.278 53 Y CB 0.211 38.623 38.460 -0.080 0.000 1.136 53 Y HN 0.619 nan 8.280 nan 0.000 0.528 54 L N 5.458 126.532 121.223 -0.248 0.000 2.084 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.202 54 L C -0.689 175.899 176.870 -0.471 0.000 1.074 54 L CA -0.025 54.651 54.840 -0.273 0.000 0.757 54 L CB -1.533 40.432 42.059 -0.155 0.000 0.918 54 L HN 0.496 nan 8.230 nan 0.000 0.444 77 A N 4.070 127.020 122.820 0.217 0.000 2.587 77 A HA 0.374 4.694 4.320 -0.000 0.000 0.235 77 A C -1.095 176.589 177.584 0.165 0.000 1.044 77 A CA -0.402 51.746 52.037 0.186 0.000 0.754 77 A CB -0.208 18.862 19.000 0.116 0.000 0.968 77 A HN 0.593 nan 8.150 nan 0.000 0.509 78 P HA -0.194 nan 4.420 nan 0.000 0.218 78 P C 1.424 178.750 177.300 0.043 0.000 1.146 78 P CA 1.065 64.211 63.100 0.077 0.000 0.813 78 P CB 0.028 31.765 31.700 0.062 0.000 0.778 79 I N -1.846 118.710 120.570 -0.023 0.000 2.264 79 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 79 I C 1.724 177.755 176.117 -0.143 0.000 1.111 79 I CA 1.570 62.798 61.300 -0.121 0.000 1.382 79 I CB -0.222 37.641 38.000 -0.229 0.000 1.060 79 I HN -0.044 nan 8.210 nan 0.000 0.418 80 Y N 0.665 120.979 120.300 0.023 0.000 2.403 80 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 80 Y C 2.532 178.464 175.900 0.054 0.000 1.143 80 Y CA 1.447 59.561 58.100 0.023 0.000 1.257 80 Y CB -0.195 38.264 38.460 -0.002 0.000 0.984 80 Y HN 0.335 nan 8.280 nan 0.000 0.550 81 E N 0.591 120.892 120.200 0.167 0.000 2.076 81 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 81 E C 1.989 178.672 176.600 0.138 0.000 0.979 81 E CA 0.800 57.284 56.400 0.140 0.000 0.807 81 E CB -0.119 29.635 29.700 0.090 0.000 0.761 81 E HN 0.470 nan 8.360 nan 0.000 0.454 82 I N 1.027 121.646 120.570 0.083 0.000 2.179 82 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 82 I C 2.365 178.512 176.117 0.051 0.000 1.088 82 I CA 0.904 62.234 61.300 0.051 0.000 1.357 82 I CB -0.182 37.828 38.000 0.017 0.000 1.051 82 I HN 0.211 nan 8.210 nan 0.000 0.409 83 L N -0.210 121.049 121.223 0.060 0.000 2.046 83 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 83 L C 2.730 179.648 176.870 0.080 0.000 1.077 83 L CA 1.610 56.483 54.840 0.057 0.000 0.747 83 L CB -0.895 41.207 42.059 0.072 0.000 0.896 83 L HN 0.335 nan 8.230 nan 0.000 0.432 84 H N 0.298 119.402 119.070 0.057 0.000 2.290 84 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 84 H C 1.904 177.254 175.328 0.037 0.000 1.087 84 H CA 2.167 58.247 56.048 0.054 0.000 1.291 84 H CB 0.011 29.811 29.762 0.063 0.000 1.369 84 H HN 0.234 nan 8.280 nan 0.000 0.492 85 D N 0.306 120.724 120.400 0.030 0.000 2.117 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 85 D C 2.283 178.536 176.300 -0.079 0.000 0.987 85 D CA 1.385 55.365 54.000 -0.033 0.000 0.829 85 D CB -0.720 40.113 40.800 0.055 0.000 0.961 85 D HN 0.575 nan 8.370 nan 0.000 0.460 86 A N 1.105 123.895 122.820 -0.050 0.000 1.908 86 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 86 A C 2.099 179.618 177.584 -0.109 0.000 1.181 86 A CA 2.007 54.008 52.037 -0.061 0.000 0.627 86 A CB -0.559 18.416 19.000 -0.041 0.000 0.818 86 A HN 0.218 nan 8.150 nan 0.000 0.445 87 K N -0.277 120.041 120.400 -0.138 0.000 2.097 87 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 87 K C 1.892 178.349 176.600 -0.237 0.000 1.049 87 K CA 1.659 57.821 56.287 -0.208 0.000 0.933 87 K CB -0.164 32.241 32.500 -0.158 0.000 0.717 87 K HN 0.624 nan 8.250 nan 0.000 0.442 88 E N 0.032 120.118 120.200 -0.190 0.000 2.072 88 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 88 E C 2.184 178.762 176.600 -0.037 0.000 0.982 88 E CA 0.656 57.005 56.400 -0.086 0.000 0.803 88 E CB 0.053 29.666 29.700 -0.145 0.000 0.755 88 E HN 0.235 nan 8.360 nan 0.000 0.453 89 R N 0.343 120.806 120.500 -0.062 0.000 2.096 89 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 89 R C 2.228 178.504 176.300 -0.039 0.000 1.127 89 R CA 1.119 57.199 56.100 -0.035 0.000 0.968 89 R CB -0.142 30.137 30.300 -0.035 0.000 0.861 89 R HN 0.098 nan 8.270 nan 0.000 0.440 90 A N -0.069 122.696 122.820 -0.092 0.000 1.877 90 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 90 A C 1.775 179.317 177.584 -0.070 0.000 1.186 90 A CA 1.649 53.619 52.037 -0.113 0.000 0.620 90 A CB -0.807 18.074 19.000 -0.198 0.000 0.822 90 A HN 0.511 nan 8.150 nan 0.000 0.443 91 H N -0.521 118.531 119.070 -0.030 0.000 2.321 91 H HA -0.097 4.458 4.556 -0.000 0.000 0.300 91 H C 2.034 177.352 175.328 -0.017 0.000 1.087 91 H CA 1.611 57.645 56.048 -0.023 0.000 1.319 91 H CB -0.135 29.609 29.762 -0.031 0.000 1.379 91 H HN 0.615 nan 8.280 nan 0.000 0.501 92 N N -0.003 118.761 118.700 0.107 0.000 2.364 92 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 92 N C 1.569 177.101 175.510 0.036 0.000 1.022 92 N CA 0.410 53.492 53.050 0.055 0.000 0.883 92 N CB 0.083 38.589 38.487 0.032 0.000 0.965 92 N HN 0.300 nan 8.380 nan 0.000 0.438 93 A N 0.033 122.870 122.820 0.028 0.000 2.251 93 A HA 0.378 4.698 4.320 -0.000 0.000 0.209 93 A C 1.580 179.178 177.584 0.023 0.000 1.187 93 A CA 0.783 52.830 52.037 0.017 0.000 0.823 93 A CB 0.088 19.089 19.000 0.002 0.000 0.846 93 A HN 0.335 nan 8.150 nan 0.000 0.486 94 G N -2.211 106.613 108.800 0.040 0.000 2.211 94 G HA2 0.164 4.124 3.960 -0.000 0.000 0.201 94 G HA3 0.164 4.124 3.960 -0.000 0.000 0.201 94 G C 0.369 175.301 174.900 0.054 0.000 0.997 94 G CA -0.040 45.086 45.100 0.043 0.000 0.652 94 G HN 1.457 nan 8.290 nan 0.000 0.500 95 A N 0.495 123.345 122.820 0.049 0.000 2.404 95 A HA 0.702 5.022 4.320 -0.000 0.000 0.273 95 A C 1.135 178.802 177.584 0.137 0.000 1.144 95 A CA 0.856 52.919 52.037 0.043 0.000 0.806 95 A CB 0.421 19.403 19.000 -0.029 0.000 1.080 95 A HN 0.329 nan 8.150 nan 0.000 0.509 96 K N 1.456 121.928 120.400 0.120 0.000 2.202 96 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 96 K C -0.227 176.470 176.600 0.161 0.000 1.051 96 K CA 0.436 56.818 56.287 0.159 0.000 0.977 96 K CB 0.157 32.704 32.500 0.078 0.000 0.792 96 K HN 0.710 nan 8.250 nan 0.000 0.469 97 N N 1.988 120.742 118.700 0.090 0.000 2.801 97 N HA 0.141 4.881 4.740 -0.000 0.000 0.235 97 N C -1.054 174.474 175.510 0.030 0.000 1.069 97 N CA 0.032 53.122 53.050 0.068 0.000 0.946 97 N CB 1.552 40.064 38.487 0.042 0.000 1.212 97 N HN -0.171 nan 8.380 nan 0.000 0.509 98 V N 1.225 121.155 119.914 0.027 0.000 2.628 98 V HA 0.511 4.630 4.120 -0.000 0.000 0.306 98 V C 0.028 176.105 176.094 -0.030 0.000 1.045 98 V CA -0.801 61.454 62.300 -0.076 0.000 0.905 98 V CB 2.165 33.793 31.823 -0.324 0.000 0.997 98 V HN 0.602 nan 8.190 nan 0.000 0.436 99 E N 2.421 122.600 120.200 -0.034 0.000 2.366 99 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 99 E C -1.192 175.403 176.600 -0.009 0.000 0.923 99 E CA -0.971 55.427 56.400 -0.004 0.000 0.761 99 E CB 2.436 32.143 29.700 0.010 0.000 1.231 99 E HN 0.771 nan 8.360 nan 0.000 0.443 100 E N 2.216 122.426 120.200 0.016 0.000 2.232 100 E HA 0.677 5.027 4.350 -0.000 0.000 0.265 100 E C -0.764 175.855 176.600 0.031 0.000 1.001 100 E CA -1.144 55.270 56.400 0.023 0.000 0.870 100 E CB 1.899 31.635 29.700 0.059 0.000 1.175 100 E HN 0.471 nan 8.360 nan 0.000 0.407 101 R N 1.279 121.789 120.500 0.017 0.000 2.572 101 R HA 0.308 4.648 4.340 -0.000 0.000 0.273 101 R C -2.923 173.366 176.300 -0.020 0.000 1.168 101 R CA -1.329 54.777 56.100 0.011 0.000 1.021 101 R CB 2.023 32.324 30.300 0.001 0.000 1.249 101 R HN 0.453 nan 8.270 nan 0.000 0.423 102 P HA 0.299 nan 4.420 nan 0.000 0.282 102 P C -0.683 176.595 177.300 -0.037 0.000 1.249 102 P CA -0.515 62.532 63.100 -0.088 0.000 0.806 102 P CB 0.790 32.375 31.700 -0.191 0.000 0.984 103 I N 2.967 123.528 120.570 -0.015 0.000 2.354 103 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 103 I C -0.113 176.029 176.117 0.042 0.000 0.989 103 I CA -0.559 60.746 61.300 0.007 0.000 1.188 103 I CB 1.538 39.540 38.000 0.004 0.000 1.342 103 I HN 0.048 nan 8.210 nan 0.000 0.457 104 V N 5.493 125.432 119.914 0.042 0.000 2.628 104 V HA 0.849 4.969 4.120 -0.000 0.000 0.306 104 V C 0.581 176.705 176.094 0.051 0.000 1.045 104 V CA 0.312 62.657 62.300 0.075 0.000 0.905 104 V CB 1.437 33.298 31.823 0.063 0.000 0.997 104 V HN 1.081 nan 8.190 nan 0.000 0.436 105 G N 3.951 112.784 108.800 0.054 0.000 2.593 105 G HA2 0.109 4.069 3.960 -0.000 0.000 0.237 105 G HA3 0.109 4.069 3.960 -0.000 0.000 0.237 105 G C 0.290 175.197 174.900 0.011 0.000 1.312 105 G CA -0.084 45.032 45.100 0.027 0.000 0.896 105 G HN 1.884 nan 8.290 nan 0.000 0.574 106 A N 1.980 124.803 122.820 0.005 0.000 2.513 106 A HA 0.529 4.849 4.320 -0.000 0.000 0.274 106 A C 0.243 177.826 177.584 -0.001 0.000 1.115 106 A CA 0.622 52.658 52.037 -0.002 0.000 0.792 106 A CB -0.146 18.853 19.000 -0.003 0.000 1.053 106 A HN 0.714 nan 8.150 nan 0.000 0.515 107 P HA -0.218 nan 4.420 nan 0.000 0.215 107 P C 1.574 178.869 177.300 -0.008 0.000 1.163 107 P CA 1.726 64.823 63.100 -0.005 0.000 0.894 107 P CB -0.024 31.671 31.700 -0.008 0.000 0.791 108 V N 1.215 121.123 119.914 -0.010 0.000 2.295 108 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 108 V C 2.435 178.523 176.094 -0.011 0.000 1.049 108 V CA 2.312 64.605 62.300 -0.012 0.000 1.024 108 V CB -1.339 30.477 31.823 -0.012 0.000 0.648 108 V HN 0.072 nan 8.190 nan 0.000 0.447 109 D N 0.208 120.603 120.400 -0.008 0.000 2.144 109 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 109 D C 2.226 178.522 176.300 -0.007 0.000 0.984 109 D CA 1.636 55.632 54.000 -0.007 0.000 0.834 109 D CB -0.153 40.644 40.800 -0.004 0.000 0.955 109 D HN 0.451 nan 8.370 nan 0.000 0.465 110 A N 0.778 123.596 122.820 -0.005 0.000 1.902 110 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 110 A C 2.193 179.771 177.584 -0.010 0.000 1.181 110 A CA 0.875 52.910 52.037 -0.004 0.000 0.623 110 A CB -0.697 18.304 19.000 0.001 0.000 0.818 110 A HN 0.216 nan 8.150 nan 0.000 0.443 111 L N -0.156 121.059 121.223 -0.013 0.000 2.046 111 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 111 L C 2.432 179.287 176.870 -0.024 0.000 1.077 111 L CA 1.755 56.583 54.840 -0.020 0.000 0.747 111 L CB -0.418 41.627 42.059 -0.023 0.000 0.896 111 L HN 0.164 nan 8.230 nan 0.000 0.432 112 V N -0.065 119.836 119.914 -0.022 0.000 2.343 112 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 112 V C 2.365 178.447 176.094 -0.021 0.000 1.051 112 V CA 1.933 64.218 62.300 -0.024 0.000 1.036 112 V CB -0.884 30.927 31.823 -0.019 0.000 0.654 112 V HN 0.619 nan 8.190 nan 0.000 0.451 113 N N 0.029 118.720 118.700 -0.015 0.000 2.142 113 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 113 N C 1.656 177.158 175.510 -0.014 0.000 1.023 113 N CA 1.321 54.364 53.050 -0.012 0.000 0.852 113 N CB -0.239 38.244 38.487 -0.007 0.000 0.998 113 N HN 0.333 nan 8.380 nan 0.000 0.424 114 L N 0.644 121.858 121.223 -0.015 0.000 2.017 114 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 114 L C 2.145 179.002 176.870 -0.022 0.000 1.073 114 L CA 2.032 56.862 54.840 -0.016 0.000 0.745 114 L CB -1.313 40.736 42.059 -0.018 0.000 0.894 114 L HN 0.240 nan 8.230 nan 0.000 0.432 115 A N -0.721 122.081 122.820 -0.030 0.000 1.948 115 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 115 A C 1.969 179.532 177.584 -0.034 0.000 1.177 115 A CA 2.076 54.089 52.037 -0.040 0.000 0.636 115 A CB -0.850 18.119 19.000 -0.053 0.000 0.815 115 A HN 0.578 nan 8.150 nan 0.000 0.449 116 D N -0.382 120.002 120.400 -0.027 0.000 2.123 116 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 116 D C 1.915 178.207 176.300 -0.013 0.000 0.976 116 D CA 1.111 55.099 54.000 -0.020 0.000 0.831 116 D CB -0.340 40.450 40.800 -0.016 0.000 0.974 116 D HN 0.430 nan 8.370 nan 0.000 0.469 117 E N 0.689 120.883 120.200 -0.011 0.000 2.150 117 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 117 E C 1.465 178.061 176.600 -0.006 0.000 0.985 117 E CA 0.692 57.088 56.400 -0.006 0.000 0.814 117 E CB 0.077 29.774 29.700 -0.005 0.000 0.752 117 E HN 0.366 nan 8.360 nan 0.000 0.466 118 E N 0.365 120.559 120.200 -0.010 0.000 2.481 118 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 118 E C -0.259 176.336 176.600 -0.008 0.000 1.027 118 E CA -0.140 56.255 56.400 -0.008 0.000 0.900 118 E CB 0.314 30.008 29.700 -0.011 0.000 0.993 118 E HN 0.150 nan 8.360 nan 0.000 0.482 119 K N 0.513 120.906 120.400 -0.012 0.000 3.148 119 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 119 K C -0.011 176.580 176.600 -0.015 0.000 0.996 119 K CA 0.401 56.681 56.287 -0.011 0.000 0.737 119 K CB -1.667 30.833 32.500 0.000 0.000 1.308 119 K HN 0.154 nan 8.250 nan 0.000 0.470 120 A N 1.346 124.147 122.820 -0.031 0.000 2.425 120 A HA 0.159 4.479 4.320 -0.000 0.000 0.242 120 A C 1.001 178.554 177.584 -0.051 0.000 1.077 120 A CA 0.510 52.522 52.037 -0.041 0.000 0.781 120 A CB 0.215 19.178 19.000 -0.061 0.000 1.020 120 A HN 0.473 nan 8.150 nan 0.000 0.494 121 D N -0.820 119.558 120.400 -0.037 0.000 2.474 121 D HA 0.327 4.967 4.640 -0.000 0.000 0.213 121 D C -0.267 175.954 176.300 -0.131 0.000 1.120 121 D CA -0.034 53.962 54.000 -0.006 0.000 0.836 121 D CB 0.192 41.093 40.800 0.169 0.000 1.019 121 D HN 0.298 nan 8.370 nan 0.000 0.507 122 L N 0.491 121.561 121.223 -0.255 0.000 2.493 122 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 122 L C -2.126 174.593 176.870 -0.251 0.000 0.954 122 L CA -0.716 53.869 54.840 -0.425 0.000 0.844 122 L CB 2.085 43.594 42.059 -0.918 0.000 1.302 122 L HN -0.034 nan 8.230 nan 0.000 0.405 123 L N 5.338 126.444 121.223 -0.196 0.000 2.346 123 L HA 0.825 5.165 4.340 -0.000 0.000 0.276 123 L C -1.033 175.768 176.870 -0.115 0.000 1.006 123 L CA -1.018 53.745 54.840 -0.128 0.000 0.817 123 L CB 2.069 44.072 42.059 -0.093 0.000 1.272 123 L HN 0.348 nan 8.230 nan 0.000 0.421 124 V N 3.099 122.958 119.914 -0.091 0.000 2.656 124 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 124 V C -0.355 175.708 176.094 -0.051 0.000 1.051 124 V CA -0.704 61.553 62.300 -0.072 0.000 0.893 124 V CB 2.381 34.160 31.823 -0.073 0.000 0.999 124 V HN 0.560 nan 8.190 nan 0.000 0.426 125 V N 0.719 120.609 119.914 -0.040 0.000 3.087 125 V HA 1.013 5.133 4.120 -0.000 0.000 0.306 125 V C 0.082 176.162 176.094 -0.024 0.000 1.187 125 V CA -0.499 61.782 62.300 -0.031 0.000 0.999 125 V CB 1.844 33.651 31.823 -0.028 0.000 1.049 125 V HN 1.030 nan 8.190 nan 0.000 0.431 126 G N 1.157 109.945 108.800 -0.020 0.000 2.356 126 G HA2 0.408 4.368 3.960 -0.000 0.000 0.298 126 G HA3 0.408 4.368 3.960 -0.000 0.000 0.298 126 G C -0.252 174.640 174.900 -0.013 0.000 1.145 126 G CA -0.472 44.618 45.100 -0.016 0.000 0.850 126 G HN 0.939 nan 8.290 nan 0.000 0.487 127 N N -0.068 118.625 118.700 -0.011 0.000 2.374 127 N HA 0.265 5.005 4.740 -0.000 0.000 0.241 127 N C -0.423 175.082 175.510 -0.009 0.000 1.262 127 N CA 0.165 53.210 53.050 -0.009 0.000 0.880 127 N CB 1.342 39.825 38.487 -0.007 0.000 1.105 127 N HN 0.432 nan 8.380 nan 0.000 0.438 128 V N 0.258 120.167 119.914 -0.008 0.000 3.177 128 V HA 0.827 4.947 4.120 -0.000 0.000 0.287 128 V C -0.376 175.713 176.094 -0.008 0.000 1.465 128 V CA 0.261 62.556 62.300 -0.008 0.000 1.020 128 V CB 1.407 33.224 31.823 -0.010 0.000 1.152 128 V HN 0.929 nan 8.190 nan 0.000 0.448 129 G N 3.147 111.942 108.800 -0.007 0.000 2.489 129 G HA2 0.572 4.532 3.960 -0.000 0.000 0.305 129 G HA3 0.572 4.532 3.960 -0.000 0.000 0.305 129 G C -2.258 172.638 174.900 -0.007 0.000 1.311 129 G CA -0.645 44.451 45.100 -0.007 0.000 0.813 129 G HN 0.958 nan 8.290 nan 0.000 0.480 130 L N 0.764 121.983 121.223 -0.006 0.000 2.346 130 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 130 L C 1.299 178.166 176.870 -0.005 0.000 1.007 130 L CA -0.779 54.057 54.840 -0.006 0.000 0.818 130 L CB 2.304 44.360 42.059 -0.006 0.000 1.284 130 L HN 0.693 nan 8.230 nan 0.000 0.424 131 S N -1.642 114.055 115.700 -0.004 0.000 2.631 131 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 131 S C 0.802 175.400 174.600 -0.004 0.000 0.958 131 S CA -0.116 58.082 58.200 -0.004 0.000 0.920 131 S CB -0.697 62.501 63.200 -0.003 0.000 0.776 131 S HN 0.789 nan 8.310 nan 0.000 0.517 132 T N -0.450 114.102 114.554 -0.004 0.000 2.788 132 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 132 T C 1.417 176.115 174.700 -0.004 0.000 0.984 132 T CA -0.778 61.319 62.100 -0.004 0.000 0.972 132 T CB 0.260 69.125 68.868 -0.004 0.000 1.039 132 T HN 0.093 nan 8.240 nan 0.000 0.530 133 I N 0.833 121.401 120.570 -0.003 0.000 2.142 133 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 133 I C 3.068 179.183 176.117 -0.003 0.000 1.078 133 I CA 1.742 63.040 61.300 -0.003 0.000 1.343 133 I CB -0.985 37.013 38.000 -0.003 0.000 1.046 133 I HN 0.857 nan 8.210 nan 0.000 0.405 134 A N 1.101 123.919 122.820 -0.004 0.000 1.877 134 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 134 A C 2.462 180.043 177.584 -0.004 0.000 1.186 134 A CA 1.882 53.916 52.037 -0.004 0.000 0.620 134 A CB -1.523 17.474 19.000 -0.005 0.000 0.822 134 A HN 0.466 nan 8.150 nan 0.000 0.443 135 G N -0.907 107.890 108.800 -0.005 0.000 2.469 135 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 135 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 135 G C 1.762 176.659 174.900 -0.005 0.000 1.136 135 G CA 0.935 46.032 45.100 -0.005 0.000 0.759 135 G HN 0.421 nan 8.290 nan 0.000 0.562 136 R N -0.663 119.835 120.500 -0.004 0.000 2.112 136 R HA 0.221 4.561 4.340 -0.000 0.000 0.216 136 R C 2.362 178.660 176.300 -0.003 0.000 1.080 136 R CA -0.015 56.083 56.100 -0.003 0.000 0.996 136 R CB -0.737 29.561 30.300 -0.003 0.000 0.902 136 R HN 0.289 nan 8.270 nan 0.000 0.449 137 L N 1.164 122.386 121.223 -0.003 0.000 2.141 137 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 137 L C 1.761 178.629 176.870 -0.003 0.000 1.094 137 L CA 1.488 56.327 54.840 -0.003 0.000 0.763 137 L CB -0.447 41.611 42.059 -0.003 0.000 0.908 137 L HN 0.162 nan 8.230 nan 0.000 0.437 138 L N -0.972 120.249 121.223 -0.003 0.000 2.591 138 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 138 L C 1.362 178.229 176.870 -0.004 0.000 1.133 138 L CA -0.117 54.721 54.840 -0.004 0.000 0.880 138 L CB -0.514 41.543 42.059 -0.005 0.000 1.033 138 L HN 0.192 nan 8.230 nan 0.000 0.450 139 G N 0.026 108.823 108.800 -0.004 0.000 2.588 139 G HA2 0.270 4.230 3.960 -0.000 0.000 0.278 139 G HA3 0.270 4.230 3.960 -0.000 0.000 0.278 139 G C -0.081 174.817 174.900 -0.003 0.000 1.307 139 G CA -0.137 44.960 45.100 -0.004 0.000 1.016 139 G HN 0.231 nan 8.290 nan 0.000 0.503 140 S N -1.465 114.234 115.700 -0.003 0.000 2.549 140 S HA 0.361 4.831 4.470 -0.000 0.000 0.297 140 S C 1.107 175.706 174.600 -0.001 0.000 1.115 140 S CA -0.570 57.629 58.200 -0.002 0.000 1.059 140 S CB 1.843 65.041 63.200 -0.002 0.000 1.046 140 S HN 0.347 nan 8.310 nan 0.000 0.506 141 V N 2.758 122.672 119.914 0.000 0.000 2.287 141 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 141 V C -0.403 175.692 176.094 0.001 0.000 1.053 141 V CA 1.800 64.101 62.300 0.001 0.000 1.027 141 V CB -1.765 30.059 31.823 0.002 0.000 0.646 141 V HN 0.788 nan 8.190 nan 0.000 0.447 142 P HA -0.216 nan 4.420 nan 0.000 0.215 142 P C 1.660 178.960 177.300 0.000 0.000 1.157 142 P CA 2.446 65.547 63.100 0.002 0.000 0.874 142 P CB -0.134 31.568 31.700 0.003 0.000 0.790 143 A N -0.387 122.432 122.820 -0.001 0.000 1.933 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 143 A C 2.301 179.884 177.584 -0.002 0.000 1.175 143 A CA 2.193 54.229 52.037 -0.003 0.000 0.628 143 A CB -1.806 17.192 19.000 -0.004 0.000 0.814 143 A HN 0.191 nan 8.150 nan 0.000 0.444 144 N N -0.314 118.385 118.700 -0.001 0.000 2.106 144 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 144 N C 1.499 177.009 175.510 -0.000 0.000 1.029 144 N CA 1.641 54.691 53.050 -0.001 0.000 0.848 144 N CB -0.240 38.246 38.487 -0.001 0.000 1.007 144 N HN 0.145 nan 8.380 nan 0.000 0.423 145 V N -0.192 119.723 119.914 0.001 0.000 2.343 145 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 145 V C 2.393 178.488 176.094 0.002 0.000 1.051 145 V CA 1.936 64.237 62.300 0.002 0.000 1.036 145 V CB -0.883 30.942 31.823 0.003 0.000 0.654 145 V HN 0.438 nan 8.190 nan 0.000 0.451 146 S N -0.479 115.222 115.700 0.001 0.000 2.370 146 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 146 S C 2.230 176.830 174.600 0.000 0.000 1.033 146 S CA 2.076 60.277 58.200 0.001 0.000 1.011 146 S CB -0.293 62.906 63.200 -0.000 0.000 0.852 146 S HN 0.571 nan 8.310 nan 0.000 0.457 147 R N 0.105 120.605 120.500 -0.001 0.000 2.075 147 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 147 R C 2.712 179.012 176.300 -0.000 0.000 1.114 147 R CA 0.672 56.772 56.100 -0.001 0.000 0.972 147 R CB -0.213 30.087 30.300 -0.002 0.000 0.869 147 R HN 0.340 nan 8.270 nan 0.000 0.437 148 R N -0.251 120.249 120.500 0.000 0.000 2.091 148 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 148 R C 1.452 177.752 176.300 0.001 0.000 1.136 148 R CA 1.620 57.720 56.100 0.000 0.000 0.959 148 R CB -0.100 30.200 30.300 0.001 0.000 0.856 148 R HN 0.185 nan 8.270 nan 0.000 0.437 149 A N 0.572 123.393 122.820 0.002 0.000 2.545 149 A HA 0.136 4.456 4.320 -0.000 0.000 0.277 149 A C -0.171 177.414 177.584 0.002 0.000 1.301 149 A CA -0.325 51.714 52.037 0.002 0.000 0.935 149 A CB 0.087 19.088 19.000 0.003 0.000 1.093 149 A HN 0.203 nan 8.150 nan 0.000 0.519 150 K N -0.629 119.772 120.400 0.002 0.000 3.415 150 K HA -0.163 4.157 4.320 -0.000 0.000 0.271 150 K C -0.344 176.257 176.600 0.002 0.000 0.876 150 K CA 0.891 57.178 56.287 0.001 0.000 0.670 150 K CB -1.602 30.899 32.500 0.001 0.000 1.510 150 K HN 0.429 nan 8.250 nan 0.000 0.455 151 V N 0.076 119.992 119.914 0.003 0.000 3.130 151 V HA 0.355 4.475 4.120 -0.000 0.000 0.310 151 V C -1.020 175.077 176.094 0.005 0.000 1.158 151 V CA -0.994 61.309 62.300 0.004 0.000 1.029 151 V CB 2.327 34.153 31.823 0.006 0.000 1.057 151 V HN 0.241 nan 8.190 nan 0.000 0.436 152 D N 1.733 122.137 120.400 0.007 0.000 2.225 152 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 152 D C -0.712 175.593 176.300 0.010 0.000 1.052 152 D CA 0.147 54.151 54.000 0.007 0.000 0.909 152 D CB 1.908 42.713 40.800 0.009 0.000 1.186 152 D HN 0.331 nan 8.370 nan 0.000 0.431 153 V N 2.289 122.208 119.914 0.008 0.000 2.495 153 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 153 V C -0.658 175.445 176.094 0.015 0.000 1.031 153 V CA -0.875 61.431 62.300 0.011 0.000 0.871 153 V CB 1.790 33.618 31.823 0.008 0.000 0.988 153 V HN 0.301 nan 8.190 nan 0.000 0.432 154 L N 6.684 127.922 121.223 0.025 0.000 2.325 154 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 154 L C -0.670 176.225 176.870 0.042 0.000 1.004 154 L CA 0.061 54.923 54.840 0.037 0.000 0.823 154 L CB 1.310 43.405 42.059 0.060 0.000 1.236 154 L HN 0.551 nan 8.230 nan 0.000 0.415 155 I N 5.923 126.519 120.570 0.042 0.000 2.330 155 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 155 I C -0.639 175.528 176.117 0.084 0.000 1.001 155 I CA -0.849 60.481 61.300 0.050 0.000 1.193 155 I CB 1.720 39.741 38.000 0.036 0.000 1.345 155 I HN 0.239 nan 8.210 nan 0.000 0.461 156 V N 6.326 126.292 119.914 0.087 0.000 2.364 156 V HA 0.150 4.270 4.120 -0.000 0.000 0.272 156 V C 0.387 176.542 176.094 0.103 0.000 1.036 156 V CA -0.713 61.657 62.300 0.117 0.000 0.880 156 V CB 0.605 32.467 31.823 0.066 0.000 0.991 156 V HN 0.672 nan 8.190 nan 0.000 0.460 157 H N 3.005 122.099 119.070 0.040 0.000 2.771 157 H HA 0.261 4.817 4.556 -0.000 0.000 0.364 157 H C 0.018 175.362 175.328 0.026 0.000 1.133 157 H CA -0.089 55.975 56.048 0.028 0.000 1.423 157 H CB 0.970 30.747 29.762 0.026 0.000 1.425 157 H HN 0.611 nan 8.280 nan 0.000 0.606 158 T N 0.314 114.818 114.554 -0.083 0.000 2.824 158 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 158 T C 0.545 175.194 174.700 -0.084 0.000 0.995 158 T CA -0.367 61.653 62.100 -0.133 0.000 1.009 158 T CB 0.946 69.789 68.868 -0.041 0.000 0.955 158 T HN 0.844 nan 8.240 nan 0.000 0.452 159 T N 0.000 114.489 114.554 -0.108 0.000 3.816 159 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 159 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 159 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658