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 1qab_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNPKE 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.007 174.990 0.028 0.000 1.270 10 C CA 0.000 59.050 59.018 0.054 0.000 1.963 10 C CB 0.000 27.770 27.740 0.050 0.000 2.134 11 P HA 0.305 nan 4.420 nan 0.000 0.216 11 P C -0.134 177.066 177.300 -0.168 0.000 1.151 11 P CA 0.954 64.005 63.100 -0.083 0.000 0.863 11 P CB 0.378 31.984 31.700 -0.157 0.000 0.790 12 L N -0.323 120.776 121.223 -0.206 0.000 2.628 12 L HA 0.406 4.746 4.340 0.000 0.000 0.258 12 L C -1.110 175.658 176.870 -0.170 0.000 1.027 12 L CA -0.543 54.185 54.840 -0.187 0.000 0.910 12 L CB 0.878 42.710 42.059 -0.378 0.000 1.157 12 L HN -0.136 nan 8.230 nan 0.000 0.452 13 M N 4.654 124.160 119.600 -0.155 0.000 2.261 13 M HA 0.348 4.828 4.480 0.000 0.000 0.349 13 M C -0.896 175.255 176.300 -0.247 0.000 1.305 13 M CA -0.264 54.858 55.300 -0.297 0.000 1.240 13 M CB 0.772 33.161 32.600 -0.350 0.000 1.394 13 M HN 0.379 nan 8.290 nan 0.000 0.438 14 V N 5.477 125.252 119.914 -0.231 0.000 2.881 14 V HA 0.295 4.415 4.120 0.000 0.000 0.303 14 V C 0.010 176.000 176.094 -0.173 0.000 1.070 14 V CA 0.017 62.221 62.300 -0.160 0.000 1.074 14 V CB 1.590 33.337 31.823 -0.126 0.000 1.012 14 V HN 0.791 nan 8.190 nan 0.000 0.482 15 K N 2.773 123.104 120.400 -0.115 0.000 2.550 15 K HA 0.642 4.962 4.320 0.000 0.000 0.252 15 K C -1.727 174.828 176.600 -0.075 0.000 0.943 15 K CA -0.559 55.675 56.287 -0.089 0.000 0.806 15 K CB 2.061 34.521 32.500 -0.066 0.000 1.289 15 K HN 0.393 nan 8.250 nan 0.000 0.435 16 V N 3.924 123.788 119.914 -0.083 0.000 3.093 16 V HA 0.645 4.765 4.120 0.000 0.000 0.320 16 V C -0.423 175.622 176.094 -0.083 0.000 1.093 16 V CA -0.995 61.239 62.300 -0.109 0.000 1.016 16 V CB 1.540 33.249 31.823 -0.189 0.000 1.096 16 V HN 0.706 nan 8.190 nan 0.000 0.452 17 L N 1.749 122.916 121.223 -0.092 0.000 2.543 17 L HA 0.396 4.736 4.340 0.000 0.000 0.265 17 L C -1.426 175.422 176.870 -0.035 0.000 0.945 17 L CA -0.450 54.367 54.840 -0.039 0.000 0.869 17 L CB 2.189 44.251 42.059 0.004 0.000 1.294 17 L HN 0.738 nan 8.230 nan 0.000 0.405 18 D N 2.677 123.083 120.400 0.009 0.000 2.316 18 D HA 0.318 4.958 4.640 0.000 0.000 0.245 18 D C 0.591 176.994 176.300 0.172 0.000 1.171 18 D CA -0.159 53.899 54.000 0.097 0.000 0.856 18 D CB 2.268 43.184 40.800 0.193 0.000 1.090 18 D HN 0.634 nan 8.370 nan 0.000 0.476 19 A N 3.590 126.546 122.820 0.228 0.000 1.970 19 A HA -0.012 4.308 4.320 0.000 0.000 0.216 19 A C 2.143 179.840 177.584 0.188 0.000 1.170 19 A CA 0.633 52.782 52.037 0.186 0.000 0.645 19 A CB -0.153 18.953 19.000 0.176 0.000 0.816 19 A HN 0.501 nan 8.150 nan 0.000 0.447 20 V N 0.686 120.767 119.914 0.278 0.000 2.323 20 V HA -0.200 3.921 4.120 0.000 0.000 0.244 20 V C 2.453 178.652 176.094 0.174 0.000 1.041 20 V CA 2.053 64.477 62.300 0.206 0.000 1.025 20 V CB -0.693 31.275 31.823 0.241 0.000 0.656 20 V HN 0.594 nan 8.190 nan 0.000 0.451 21 R N 0.620 121.250 120.500 0.217 0.000 2.276 21 R HA 0.213 4.553 4.340 0.000 0.000 0.196 21 R C 1.473 177.843 176.300 0.117 0.000 0.961 21 R CA 0.663 56.856 56.100 0.155 0.000 1.024 21 R CB -0.346 30.055 30.300 0.167 0.000 0.940 21 R HN 0.499 nan 8.270 nan 0.000 0.480 22 G N 2.219 111.090 108.800 0.119 0.000 2.386 22 G HA2 -0.306 3.654 3.960 0.000 0.000 0.295 22 G HA3 -0.306 3.654 3.960 0.000 0.000 0.295 22 G C -0.110 174.834 174.900 0.072 0.000 0.979 22 G CA 0.735 45.886 45.100 0.085 0.000 1.193 22 G HN 0.496 nan 8.290 nan 0.000 0.508 23 S N -0.821 114.927 115.700 0.080 0.000 2.973 23 S HA 0.880 5.350 4.470 0.000 0.000 0.317 23 S C -3.308 171.329 174.600 0.061 0.000 1.196 23 S CA -1.080 57.160 58.200 0.067 0.000 0.894 23 S CB 2.595 65.840 63.200 0.074 0.000 1.292 23 S HN 0.336 nan 8.310 nan 0.000 0.614 24 P HA 0.543 nan 4.420 nan 0.000 0.303 24 P C -1.217 176.121 177.300 0.063 0.000 1.350 24 P CA -0.388 62.735 63.100 0.037 0.000 0.880 24 P CB 1.219 32.937 31.700 0.031 0.000 1.018 25 A N 5.484 128.298 122.820 -0.009 0.000 2.897 25 A HA 0.182 4.502 4.320 0.000 0.000 0.287 25 A C 0.728 178.366 177.584 0.090 0.000 1.748 25 A CA -0.225 51.793 52.037 -0.031 0.000 1.397 25 A CB -1.567 17.110 19.000 -0.540 0.000 1.049 25 A HN 0.492 nan 8.150 nan 0.000 0.592 26 I N 0.731 121.406 120.570 0.175 0.000 2.754 26 I HA -0.013 4.157 4.170 0.000 0.000 0.285 26 I C 0.943 177.127 176.117 0.111 0.000 1.166 26 I CA 0.184 61.543 61.300 0.098 0.000 1.417 26 I CB 0.151 38.188 38.000 0.061 0.000 1.382 26 I HN 0.810 nan 8.210 nan 0.000 0.588 27 N N 1.278 120.011 118.700 0.054 0.000 2.741 27 N HA -0.145 4.595 4.740 0.000 0.000 0.250 27 N C -0.805 174.737 175.510 0.053 0.000 1.115 27 N CA 0.089 53.164 53.050 0.042 0.000 0.724 27 N CB -0.917 37.590 38.487 0.033 0.000 1.090 27 N HN 0.279 nan 8.380 nan 0.000 0.558 28 V N 0.493 120.427 119.914 0.033 0.000 2.488 28 V HA 0.552 4.672 4.120 0.000 0.000 0.277 28 V C 1.057 177.140 176.094 -0.018 0.000 1.046 28 V CA -0.299 62.000 62.300 -0.003 0.000 0.986 28 V CB 1.246 33.001 31.823 -0.113 0.000 0.989 28 V HN 0.312 nan 8.190 nan 0.000 0.475 29 A N 5.069 127.892 122.820 0.004 0.000 2.407 29 A HA 0.637 4.957 4.320 0.000 0.000 0.248 29 A C -0.298 177.288 177.584 0.003 0.000 1.082 29 A CA -0.218 51.828 52.037 0.016 0.000 0.785 29 A CB 0.499 19.549 19.000 0.082 0.000 1.020 29 A HN 0.919 nan 8.150 nan 0.000 0.489 30 V N 3.506 123.396 119.914 -0.040 0.000 2.610 30 V HA 0.254 4.374 4.120 0.000 0.000 0.288 30 V C -1.260 174.735 176.094 -0.165 0.000 1.055 30 V CA -0.467 61.799 62.300 -0.057 0.000 0.902 30 V CB 1.159 32.929 31.823 -0.089 0.000 1.030 30 V HN 0.980 nan 8.190 nan 0.000 0.448 31 H N 2.302 121.297 119.070 -0.125 0.000 2.459 31 H HA 0.771 5.327 4.556 0.000 0.000 0.332 31 H C -0.396 174.671 175.328 -0.437 0.000 1.094 31 H CA -0.424 55.453 56.048 -0.286 0.000 1.224 31 H CB 2.028 31.648 29.762 -0.237 0.000 1.449 31 H HN 0.494 nan 8.280 nan 0.000 0.484 32 V N 4.354 123.985 119.914 -0.471 0.000 2.555 32 V HA 0.456 4.576 4.120 0.000 0.000 0.302 32 V C -0.733 175.063 176.094 -0.496 0.000 1.038 32 V CA -0.855 61.255 62.300 -0.317 0.000 0.887 32 V CB 0.972 32.767 31.823 -0.047 0.000 0.991 32 V HN 0.501 nan 8.190 nan 0.000 0.434 33 F N 2.010 122.036 119.950 0.128 0.000 2.577 33 F HA 0.743 5.270 4.527 0.000 0.000 0.318 33 F C 0.111 176.156 175.800 0.408 0.000 1.065 33 F CA -0.996 57.169 58.000 0.275 0.000 0.929 33 F CB 1.859 40.974 39.000 0.190 0.000 1.237 33 F HN 0.405 nan 8.300 nan 0.000 0.468 34 R N 2.406 123.239 120.500 0.555 0.000 2.435 34 R HA 0.334 4.674 4.340 0.000 0.000 0.308 34 R C -0.816 175.468 176.300 -0.026 0.000 0.975 34 R CA -0.842 55.302 56.100 0.073 0.000 0.867 34 R CB 1.210 31.357 30.300 -0.254 0.000 1.171 34 R HN 0.781 nan 8.270 nan 0.000 0.470 35 K N 3.126 123.302 120.400 -0.374 0.000 2.476 35 K HA -0.072 4.249 4.320 0.000 0.000 0.273 35 K C -0.558 175.820 176.600 -0.372 0.000 1.056 35 K CA 0.604 56.463 56.287 -0.713 0.000 1.150 35 K CB 0.411 32.391 32.500 -0.867 0.000 0.838 35 K HN 0.650 nan 8.250 nan 0.000 0.486 36 A N 4.111 126.759 122.820 -0.287 0.000 2.264 36 A HA 0.557 4.877 4.320 0.000 0.000 0.304 36 A C 1.324 178.800 177.584 -0.180 0.000 1.100 36 A CA 0.074 52.011 52.037 -0.167 0.000 0.839 36 A CB 0.643 19.589 19.000 -0.090 0.000 1.121 36 A HN 0.971 nan 8.150 nan 0.000 0.496 37 A N 0.973 123.718 122.820 -0.124 0.000 1.906 37 A HA -0.304 4.016 4.320 0.000 0.000 0.222 37 A C 1.473 178.986 177.584 -0.118 0.000 1.282 37 A CA 2.678 54.650 52.037 -0.108 0.000 0.675 37 A CB -1.178 17.778 19.000 -0.073 0.000 0.838 37 A HN 1.041 nan 8.150 nan 0.000 0.469 38 D N -1.290 119.046 120.400 -0.107 0.000 2.407 38 D HA -0.030 4.611 4.640 0.000 0.000 0.234 38 D C 0.426 176.646 176.300 -0.134 0.000 1.029 38 D CA 1.135 55.075 54.000 -0.100 0.000 0.937 38 D CB -0.781 39.974 40.800 -0.075 0.000 0.882 38 D HN 0.627 nan 8.370 nan 0.000 0.531 39 D N -2.091 118.193 120.400 -0.194 0.000 2.947 39 D HA -0.156 4.484 4.640 0.000 0.000 0.224 39 D C -0.996 175.101 176.300 -0.338 0.000 1.132 39 D CA 1.231 55.070 54.000 -0.269 0.000 0.801 39 D CB -1.337 39.348 40.800 -0.192 0.000 1.097 39 D HN 0.244 nan 8.370 nan 0.000 0.431 40 T N -0.276 114.086 114.554 -0.320 0.000 2.924 40 T HA 0.601 4.951 4.350 0.000 0.000 0.291 40 T C -0.535 173.965 174.700 -0.334 0.000 1.045 40 T CA -0.457 61.475 62.100 -0.279 0.000 1.015 40 T CB 0.868 69.679 68.868 -0.096 0.000 1.103 40 T HN 0.172 nan 8.240 nan 0.000 0.496 41 W N 2.451 123.731 121.300 -0.034 0.000 2.365 41 W HA 0.460 5.120 4.660 0.000 0.000 0.316 41 W C 0.487 177.074 176.519 0.112 0.000 1.164 41 W CA -0.579 56.776 57.345 0.017 0.000 1.204 41 W CB 0.575 29.965 29.460 -0.116 0.000 1.213 41 W HN 0.581 nan 8.180 nan 0.000 0.539 42 E N 3.073 123.539 120.200 0.442 0.000 2.260 42 E HA 0.392 4.742 4.350 0.000 0.000 0.266 42 E C -2.690 174.153 176.600 0.404 0.000 0.887 42 E CA -2.555 54.050 56.400 0.340 0.000 0.777 42 E CB 1.576 31.384 29.700 0.182 0.000 1.205 42 E HN -0.000 nan 8.360 nan 0.000 0.414 43 P HA -0.154 nan 4.420 nan 0.000 0.264 43 P C -0.983 176.399 177.300 0.137 0.000 1.156 43 P CA 0.599 63.777 63.100 0.131 0.000 0.756 43 P CB 0.124 31.882 31.700 0.097 0.000 0.764 44 F N 2.887 122.781 119.950 -0.094 0.000 2.619 44 F HA 0.546 5.073 4.527 0.000 0.000 0.281 44 F C 0.347 176.105 175.800 -0.070 0.000 1.065 44 F CA 0.849 58.845 58.000 -0.006 0.000 1.304 44 F CB 0.650 39.716 39.000 0.110 0.000 1.059 44 F HN 0.452 nan 8.300 nan 0.000 0.648 45 A N -0.307 122.474 122.820 -0.065 0.000 2.522 45 A HA 0.580 4.900 4.320 0.000 0.000 0.294 45 A C -1.092 176.364 177.584 -0.213 0.000 1.001 45 A CA -0.037 51.904 52.037 -0.160 0.000 0.642 45 A CB 0.107 19.042 19.000 -0.108 0.000 1.326 45 A HN 0.639 nan 8.150 nan 0.000 0.435 46 S N -0.964 114.579 115.700 -0.262 0.000 2.615 46 S HA 0.992 5.462 4.470 0.000 0.000 0.268 46 S C -0.047 174.380 174.600 -0.290 0.000 1.146 46 S CA 0.389 58.352 58.200 -0.395 0.000 0.818 46 S CB 0.903 63.602 63.200 -0.836 0.000 1.111 46 S HN 2.816 nan 8.310 nan 0.000 0.465 47 G N 0.376 109.007 108.800 -0.282 0.000 2.435 47 G HA2 0.561 4.521 3.960 0.000 0.000 0.228 47 G HA3 0.561 4.521 3.960 0.000 0.000 0.228 47 G C -2.280 172.550 174.900 -0.116 0.000 1.198 47 G CA -0.806 44.195 45.100 -0.165 0.000 0.948 47 G HN 0.769 nan 8.290 nan 0.000 0.487 48 K N 0.405 120.762 120.400 -0.071 0.000 2.523 48 K HA 0.540 4.860 4.320 0.000 0.000 0.257 48 K C -0.723 175.859 176.600 -0.029 0.000 0.932 48 K CA -0.632 55.630 56.287 -0.042 0.000 0.812 48 K CB 2.277 34.763 32.500 -0.023 0.000 1.326 48 K HN 0.797 nan 8.250 nan 0.000 0.433 49 T N -0.389 114.150 114.554 -0.024 0.000 2.853 49 T HA 0.064 4.415 4.350 0.000 0.000 0.298 49 T C 0.958 175.663 174.700 0.008 0.000 0.978 49 T CA -0.523 61.568 62.100 -0.015 0.000 1.152 49 T CB 0.645 69.495 68.868 -0.029 0.000 0.914 49 T HN 0.610 nan 8.240 nan 0.000 0.539 50 S N 2.378 118.092 115.700 0.022 0.000 2.700 50 S HA 0.012 4.482 4.470 0.000 0.000 0.250 50 S C 1.222 175.836 174.600 0.022 0.000 1.355 50 S CA -0.032 58.181 58.200 0.022 0.000 0.970 50 S CB -0.122 63.097 63.200 0.031 0.000 0.975 50 S HN 0.779 nan 8.310 nan 0.000 0.563 51 E N 0.103 120.313 120.200 0.018 0.000 2.358 51 E HA 0.010 4.360 4.350 0.000 0.000 0.195 51 E C 2.053 178.667 176.600 0.023 0.000 1.010 51 E CA 0.987 57.398 56.400 0.018 0.000 0.856 51 E CB -0.189 29.517 29.700 0.011 0.000 0.795 51 E HN 0.695 nan 8.360 nan 0.000 0.504 52 S N -2.046 113.670 115.700 0.027 0.000 2.486 52 S HA 0.199 4.669 4.470 0.000 0.000 0.220 52 S C 1.606 176.224 174.600 0.031 0.000 1.011 52 S CA 0.268 58.486 58.200 0.031 0.000 0.921 52 S CB 0.567 63.791 63.200 0.039 0.000 0.785 52 S HN 0.289 nan 8.310 nan 0.000 0.517 53 G N 0.570 109.386 108.800 0.027 0.000 2.140 53 G HA2 -0.164 3.796 3.960 0.000 0.000 0.211 53 G HA3 -0.164 3.796 3.960 0.000 0.000 0.211 53 G C -0.389 174.509 174.900 -0.004 0.000 1.013 53 G CA -0.079 45.024 45.100 0.004 0.000 0.705 53 G HN 0.562 nan 8.290 nan 0.000 0.508 54 E N -0.816 119.405 120.200 0.035 0.000 2.256 54 E HA 0.705 5.055 4.350 0.000 0.000 0.267 54 E C -0.614 175.987 176.600 0.002 0.000 0.892 54 E CA -0.902 55.511 56.400 0.022 0.000 0.775 54 E CB 2.151 31.982 29.700 0.217 0.000 1.207 54 E HN 0.121 nan 8.360 nan 0.000 0.420 55 L N 3.791 124.896 121.223 -0.198 0.000 2.345 55 L HA 0.416 4.756 4.340 0.000 0.000 0.274 55 L C -1.433 175.249 176.870 -0.313 0.000 0.999 55 L CA -0.472 54.278 54.840 -0.150 0.000 0.849 55 L CB 0.390 42.370 42.059 -0.131 0.000 1.220 55 L HN 0.685 nan 8.230 nan 0.000 0.422 56 H N 1.933 120.972 119.070 -0.053 0.000 2.797 56 H HA 0.652 5.208 4.556 0.000 0.000 0.362 56 H C 0.680 175.973 175.328 -0.058 0.000 1.183 56 H CA -0.286 55.731 56.048 -0.053 0.000 1.197 56 H CB 1.777 31.514 29.762 -0.041 0.000 1.835 56 H HN 0.628 nan 8.280 nan 0.000 0.567 57 G N 0.365 109.208 108.800 0.071 0.000 2.182 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 57 G C 0.421 175.300 174.900 -0.035 0.000 1.042 57 G CA 0.349 45.455 45.100 0.009 0.000 0.775 57 G HN 0.549 nan 8.290 nan 0.000 0.501 58 L N -0.856 120.335 121.223 -0.054 0.000 2.558 58 L HA 0.363 4.703 4.340 0.000 0.000 0.225 58 L C 1.378 178.220 176.870 -0.047 0.000 1.128 58 L CA 1.298 56.097 54.840 -0.069 0.000 0.868 58 L CB 0.444 42.447 42.059 -0.093 0.000 1.006 58 L HN 0.520 nan 8.230 nan 0.000 0.454 59 T N -1.850 112.670 114.554 -0.056 0.000 2.629 59 T HA 0.157 4.508 4.350 0.000 0.000 0.269 59 T C -1.401 173.299 174.700 -0.001 0.000 2.044 59 T CA -0.009 62.079 62.100 -0.020 0.000 0.948 59 T CB 0.898 69.857 68.868 0.151 0.000 2.198 59 T HN 0.092 nan 8.240 nan 0.000 0.432 60 T N -0.748 113.848 114.554 0.071 0.000 2.903 60 T HA 0.579 4.929 4.350 0.000 0.000 0.299 60 T C 0.952 175.756 174.700 0.174 0.000 1.093 60 T CA -0.213 61.940 62.100 0.088 0.000 1.002 60 T CB 1.869 70.773 68.868 0.060 0.000 1.127 60 T HN 0.686 nan 8.240 nan 0.000 0.488 61 E N 1.027 121.320 120.200 0.155 0.000 2.136 61 E HA -0.246 4.104 4.350 0.000 0.000 0.208 61 E C 0.538 177.251 176.600 0.190 0.000 1.035 61 E CA 1.933 58.446 56.400 0.187 0.000 0.838 61 E CB -0.084 29.691 29.700 0.126 0.000 0.748 61 E HN 0.760 nan 8.360 nan 0.000 0.459 62 E N -0.379 119.908 120.200 0.146 0.000 2.434 62 E HA 0.056 4.406 4.350 0.000 0.000 0.243 62 E C 0.396 177.084 176.600 0.147 0.000 1.250 62 E CA -0.098 56.380 56.400 0.129 0.000 1.568 62 E CB 0.671 30.422 29.700 0.086 0.000 1.435 62 E HN 0.010 nan 8.360 nan 0.000 0.432 63 Q N -0.908 119.028 119.800 0.226 0.000 2.024 63 Q HA 0.152 4.492 4.340 0.000 0.000 0.227 63 Q C -0.786 175.498 176.000 0.473 0.000 0.720 63 Q CA -0.015 55.946 55.803 0.264 0.000 0.884 63 Q CB 0.476 29.329 28.738 0.193 0.000 1.212 63 Q HN 0.270 nan 8.270 nan 0.000 0.450 64 F N 3.655 123.751 119.950 0.243 0.000 2.499 64 F HA 0.438 4.965 4.527 0.000 0.000 0.353 64 F C 0.028 175.928 175.800 0.167 0.000 1.196 64 F CA -1.583 56.537 58.000 0.200 0.000 1.244 64 F CB -0.207 38.843 39.000 0.083 0.000 1.577 64 F HN -0.184 nan 8.300 nan 0.000 0.614 65 V N 1.441 121.433 119.914 0.131 0.000 2.837 65 V HA 0.473 4.593 4.120 0.000 0.000 0.310 65 V C 0.440 176.500 176.094 -0.056 0.000 1.059 65 V CA -1.130 61.180 62.300 0.016 0.000 1.004 65 V CB 1.105 32.969 31.823 0.069 0.000 1.045 65 V HN 0.477 nan 8.190 nan 0.000 0.465 66 E N 1.064 121.223 120.200 -0.067 0.000 2.508 66 E HA 0.388 4.738 4.350 0.000 0.000 0.266 66 E C 0.457 176.996 176.600 -0.102 0.000 1.010 66 E CA 1.505 57.862 56.400 -0.072 0.000 0.955 66 E CB 0.399 30.074 29.700 -0.041 0.000 0.946 66 E HN 1.269 nan 8.360 nan 0.000 0.454 67 G N 1.527 110.252 108.800 -0.125 0.000 2.350 67 G HA2 0.108 4.069 3.960 0.000 0.000 0.276 67 G HA3 0.108 4.069 3.960 0.000 0.000 0.276 67 G C -1.351 173.393 174.900 -0.259 0.000 1.313 67 G CA -0.968 43.990 45.100 -0.237 0.000 0.903 67 G HN 0.414 nan 8.290 nan 0.000 0.490 68 I N 0.910 121.258 120.570 -0.371 0.000 2.355 68 I HA 0.481 4.651 4.170 0.000 0.000 0.288 68 I C -1.014 174.937 176.117 -0.276 0.000 0.999 68 I CA -0.609 60.544 61.300 -0.245 0.000 1.163 68 I CB 1.262 39.164 38.000 -0.163 0.000 1.316 68 I HN 0.383 nan 8.210 nan 0.000 0.454 69 Y N 4.633 124.765 120.300 -0.280 0.000 2.446 69 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 69 Y C 0.054 175.767 175.900 -0.312 0.000 1.055 69 Y CA -0.756 57.172 58.100 -0.286 0.000 1.101 69 Y CB 2.050 40.091 38.460 -0.698 0.000 1.221 69 Y HN 0.433 nan 8.280 nan 0.000 0.460 70 K N 1.554 121.902 120.400 -0.087 0.000 2.345 70 K HA 0.753 5.073 4.320 0.000 0.000 0.255 70 K C -1.903 174.661 176.600 -0.061 0.000 0.934 70 K CA -0.621 55.461 56.287 -0.341 0.000 0.801 70 K CB 1.495 33.216 32.500 -1.298 0.000 1.137 70 K HN 0.517 nan 8.250 nan 0.000 0.424 71 V N 3.298 123.218 119.914 0.009 0.000 2.555 71 V HA 0.350 4.470 4.120 0.000 0.000 0.302 71 V C -0.843 175.268 176.094 0.029 0.000 1.038 71 V CA -0.665 61.673 62.300 0.064 0.000 0.887 71 V CB 1.662 33.552 31.823 0.113 0.000 0.991 71 V HN 0.838 nan 8.190 nan 0.000 0.434 72 E N 4.427 124.664 120.200 0.061 0.000 2.216 72 E HA 0.622 4.972 4.350 0.000 0.000 0.260 72 E C -1.616 174.973 176.600 -0.018 0.000 0.880 72 E CA -0.575 55.819 56.400 -0.011 0.000 0.765 72 E CB 1.473 31.182 29.700 0.015 0.000 1.174 72 E HN 0.624 nan 8.360 nan 0.000 0.417 73 I N 2.952 123.489 120.570 -0.055 0.000 2.433 73 I HA 0.252 4.422 4.170 0.000 0.000 0.292 73 I C -0.345 175.750 176.117 -0.037 0.000 1.001 73 I CA -0.882 60.383 61.300 -0.057 0.000 1.119 73 I CB 1.698 39.636 38.000 -0.104 0.000 1.289 73 I HN 0.381 nan 8.210 nan 0.000 0.438 74 D N 3.900 124.289 120.400 -0.018 0.000 2.365 74 D HA 0.181 4.821 4.640 0.000 0.000 0.237 74 D C 1.014 177.297 176.300 -0.029 0.000 1.190 74 D CA 0.063 54.072 54.000 0.015 0.000 0.867 74 D CB 1.205 42.027 40.800 0.036 0.000 1.050 74 D HN 0.730 nan 8.370 nan 0.000 0.491 75 T N 0.407 114.957 114.554 -0.007 0.000 3.021 75 T HA 0.022 4.372 4.350 0.000 0.000 0.245 75 T C 1.794 176.530 174.700 0.061 0.000 1.028 75 T CA 0.122 62.174 62.100 -0.079 0.000 1.139 75 T CB 0.149 69.033 68.868 0.026 0.000 0.884 75 T HN 0.190 nan 8.240 nan 0.000 0.457 76 K N 1.350 121.862 120.400 0.187 0.000 2.001 76 K HA -0.201 4.119 4.320 0.000 0.000 0.223 76 K C 2.600 179.323 176.600 0.205 0.000 1.055 76 K CA 2.124 58.553 56.287 0.237 0.000 0.965 76 K CB -0.564 32.024 32.500 0.148 0.000 0.730 76 K HN 0.295 nan 8.250 nan 0.000 0.449 77 S N 0.009 115.787 115.700 0.130 0.000 2.414 77 S HA -0.285 4.185 4.470 0.000 0.000 0.238 77 S C 1.612 176.281 174.600 0.114 0.000 1.055 77 S CA 1.980 60.242 58.200 0.103 0.000 1.174 77 S CB -0.850 62.396 63.200 0.076 0.000 1.087 77 S HN 0.407 nan 8.310 nan 0.000 0.428 78 Y N 0.849 121.099 120.300 -0.083 0.000 2.003 78 Y HA -0.354 4.197 4.550 0.000 0.000 0.261 78 Y C 2.172 178.018 175.900 -0.090 0.000 1.211 78 Y CA 2.078 60.063 58.100 -0.191 0.000 1.098 78 Y CB -0.802 37.392 38.460 -0.443 0.000 0.925 78 Y HN 0.369 nan 8.280 nan 0.000 0.498 79 W N 0.335 121.776 121.300 0.234 0.000 2.333 79 W HA -0.232 4.428 4.660 0.000 0.000 0.316 79 W C 2.548 179.092 176.519 0.042 0.000 1.215 79 W CA 1.298 58.721 57.345 0.130 0.000 1.278 79 W CB -0.352 29.200 29.460 0.154 0.000 1.154 79 W HN -0.069 nan 8.180 nan 0.000 0.486 80 K N -0.020 120.554 120.400 0.290 0.000 2.211 80 K HA -0.142 4.178 4.320 0.000 0.000 0.204 80 K C 2.010 178.668 176.600 0.096 0.000 1.047 80 K CA 1.188 57.572 56.287 0.161 0.000 0.935 80 K CB -0.396 32.176 32.500 0.120 0.000 0.728 80 K HN 0.137 nan 8.250 nan 0.000 0.452 81 A N 0.322 123.177 122.820 0.057 0.000 2.168 81 A HA -0.046 4.274 4.320 0.000 0.000 0.215 81 A C 1.729 179.293 177.584 -0.033 0.000 1.152 81 A CA 0.918 52.944 52.037 -0.017 0.000 0.716 81 A CB -0.002 18.947 19.000 -0.085 0.000 0.794 81 A HN 0.087 nan 8.150 nan 0.000 0.465 82 L N -2.376 118.864 121.223 0.028 0.000 2.425 82 L HA 0.342 4.682 4.340 0.000 0.000 0.215 82 L C 1.778 178.694 176.870 0.078 0.000 1.065 82 L CA 1.497 56.369 54.840 0.054 0.000 0.842 82 L CB -0.017 42.151 42.059 0.181 0.000 1.033 82 L HN 0.559 nan 8.230 nan 0.000 0.474 83 G N -0.545 108.315 108.800 0.100 0.000 2.184 83 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 83 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 83 G C 0.194 175.139 174.900 0.074 0.000 0.995 83 G CA -0.056 45.089 45.100 0.074 0.000 0.651 83 G HN 0.181 nan 8.290 nan 0.000 0.511 84 I N 2.521 123.152 120.570 0.101 0.000 2.385 84 I HA 0.517 4.687 4.170 0.000 0.000 0.294 84 I C 1.001 177.152 176.117 0.058 0.000 0.988 84 I CA -0.470 60.851 61.300 0.036 0.000 1.265 84 I CB 1.840 39.800 38.000 -0.067 0.000 1.388 84 I HN 0.274 nan 8.210 nan 0.000 0.480 85 S N 6.487 122.215 115.700 0.047 0.000 2.545 85 S HA 0.620 5.091 4.470 0.000 0.000 0.275 85 S C -2.344 172.286 174.600 0.050 0.000 1.299 85 S CA -0.975 57.268 58.200 0.072 0.000 1.048 85 S CB 0.713 63.960 63.200 0.079 0.000 0.938 85 S HN 0.424 nan 8.310 nan 0.000 0.496 86 P HA 0.427 nan 4.420 nan 0.000 0.292 86 P C 0.195 177.391 177.300 -0.172 0.000 1.304 86 P CA -0.878 62.181 63.100 -0.067 0.000 0.848 86 P CB 0.629 32.400 31.700 0.119 0.000 1.260 87 F N -0.168 119.460 119.950 -0.537 0.000 2.222 87 F HA 0.142 4.670 4.527 0.000 0.000 0.285 87 F C 1.339 177.066 175.800 -0.122 0.000 1.068 87 F CA 0.882 58.515 58.000 -0.612 0.000 1.265 87 F CB -1.058 37.445 39.000 -0.829 0.000 1.087 87 F HN 0.246 nan 8.300 nan 0.000 0.511 88 H N -0.033 118.842 119.070 -0.326 0.000 2.465 88 H HA 0.075 4.631 4.556 0.000 0.000 0.367 88 H C 0.544 175.714 175.328 -0.263 0.000 1.737 88 H CA 0.096 55.920 56.048 -0.373 0.000 1.447 88 H CB 0.398 30.158 29.762 -0.003 0.000 1.620 88 H HN 0.092 nan 8.280 nan 0.000 0.587 89 E N -0.326 119.794 120.200 -0.133 0.000 2.508 89 E HA 0.056 4.406 4.350 0.000 0.000 0.217 89 E C -0.418 176.159 176.600 -0.038 0.000 0.896 89 E CA 0.309 56.623 56.400 -0.143 0.000 1.118 89 E CB 0.646 30.181 29.700 -0.275 0.000 1.133 89 E HN 0.725 nan 8.360 nan 0.000 0.526 90 H N -2.888 116.182 119.070 -0.001 0.000 2.877 90 H HA 0.376 4.932 4.556 0.000 0.000 0.246 90 H C -1.640 173.614 175.328 -0.123 0.000 1.344 90 H CA -0.513 55.509 56.048 -0.043 0.000 1.438 90 H CB -0.068 29.658 29.762 -0.060 0.000 1.827 90 H HN -0.050 nan 8.280 nan 0.000 0.459 91 A N 2.040 124.854 122.820 -0.011 0.000 2.292 91 A HA 0.521 4.841 4.320 0.000 0.000 0.319 91 A C -0.245 177.296 177.584 -0.071 0.000 1.206 91 A CA -0.619 51.229 52.037 -0.314 0.000 0.835 91 A CB 1.102 19.587 19.000 -0.857 0.000 1.164 91 A HN 0.587 nan 8.150 nan 0.000 0.505 92 E N 0.773 120.969 120.200 -0.006 0.000 2.227 92 E HA 0.593 4.943 4.350 0.000 0.000 0.268 92 E C -1.443 175.181 176.600 0.040 0.000 0.907 92 E CA -0.837 55.572 56.400 0.015 0.000 0.786 92 E CB 2.426 32.144 29.700 0.030 0.000 1.191 92 E HN 0.342 nan 8.360 nan 0.000 0.411 93 V N 2.531 122.473 119.914 0.046 0.000 2.462 93 V HA 0.206 4.326 4.120 0.000 0.000 0.288 93 V C -0.600 175.606 176.094 0.187 0.000 1.020 93 V CA -0.796 61.591 62.300 0.146 0.000 0.857 93 V CB 1.502 33.431 31.823 0.176 0.000 1.013 93 V HN 0.389 nan 8.190 nan 0.000 0.431 94 V N 6.375 126.402 119.914 0.189 0.000 2.435 94 V HA 0.754 4.874 4.120 0.000 0.000 0.290 94 V C -0.447 175.834 176.094 0.310 0.000 1.030 94 V CA -0.489 61.911 62.300 0.167 0.000 0.881 94 V CB 1.217 33.141 31.823 0.168 0.000 0.983 94 V HN 0.829 nan 8.190 nan 0.000 0.445 95 F N 0.874 120.916 119.950 0.153 0.000 2.672 95 F HA 0.577 5.104 4.527 0.000 0.000 0.311 95 F C -0.332 175.541 175.800 0.122 0.000 1.113 95 F CA -0.873 57.201 58.000 0.123 0.000 0.996 95 F CB 0.976 40.035 39.000 0.099 0.000 1.286 95 F HN 0.250 nan 8.300 nan 0.000 0.441 96 T N 2.745 117.464 114.554 0.275 0.000 2.751 96 T HA 0.500 4.851 4.350 0.000 0.000 0.290 96 T C 0.334 175.168 174.700 0.224 0.000 0.919 96 T CA 0.190 62.386 62.100 0.160 0.000 1.136 96 T CB 0.542 69.486 68.868 0.127 0.000 0.875 96 T HN 0.878 nan 8.240 nan 0.000 0.532 97 A N 4.809 127.689 122.820 0.099 0.000 2.666 97 A HA 0.364 4.684 4.320 0.000 0.000 0.312 97 A C 0.477 178.083 177.584 0.037 0.000 1.471 97 A CA -0.699 51.344 52.037 0.011 0.000 1.134 97 A CB -0.297 18.537 19.000 -0.277 0.000 1.129 97 A HN 0.641 nan 8.150 nan 0.000 0.539 98 N N 1.084 119.869 118.700 0.141 0.000 2.498 98 N HA 0.211 4.951 4.740 0.000 0.000 0.287 98 N C 0.120 175.685 175.510 0.091 0.000 1.097 98 N CA -0.520 52.584 53.050 0.090 0.000 0.973 98 N CB 1.400 39.942 38.487 0.092 0.000 1.153 98 N HN 0.452 nan 8.380 nan 0.000 0.472 99 D N 0.127 120.556 120.400 0.047 0.000 2.350 99 D HA -0.120 4.520 4.640 0.000 0.000 0.216 99 D C 1.494 177.823 176.300 0.049 0.000 0.968 99 D CA 0.563 54.591 54.000 0.046 0.000 0.894 99 D CB -0.140 40.675 40.800 0.026 0.000 0.909 99 D HN 0.607 nan 8.370 nan 0.000 0.520 100 S N -0.961 114.769 115.700 0.050 0.000 2.574 100 S HA -0.295 4.175 4.470 0.000 0.000 0.307 100 S C 1.636 176.253 174.600 0.028 0.000 1.244 100 S CA 1.789 60.014 58.200 0.040 0.000 1.144 100 S CB -0.696 62.535 63.200 0.052 0.000 1.130 100 S HN 0.464 nan 8.310 nan 0.000 0.444 101 G N 1.306 110.121 108.800 0.026 0.000 3.249 101 G HA2 0.347 4.307 3.960 0.000 0.000 0.124 101 G HA3 0.347 4.307 3.960 0.000 0.000 0.124 101 G C -2.955 171.943 174.900 -0.002 0.000 1.128 101 G CA -0.009 45.096 45.100 0.009 0.000 1.461 101 G HN 0.526 nan 8.290 nan 0.000 0.683 102 P HA 0.473 nan 4.420 nan 0.000 0.275 102 P C -0.636 176.596 177.300 -0.113 0.000 1.228 102 P CA 0.016 63.067 63.100 -0.081 0.000 0.786 102 P CB 1.533 33.156 31.700 -0.128 0.000 0.927 103 R N 1.243 121.693 120.500 -0.082 0.000 2.569 103 R HA 0.197 4.537 4.340 0.000 0.000 0.422 103 R C -0.015 176.324 176.300 0.065 0.000 0.980 103 R CA -0.357 55.765 56.100 0.036 0.000 1.164 103 R CB 0.387 30.803 30.300 0.193 0.000 1.520 103 R HN 0.352 nan 8.270 nan 0.000 0.567 104 R N 0.836 121.260 120.500 -0.126 0.000 2.196 104 R HA 0.285 4.625 4.340 0.000 0.000 0.340 104 R C -0.820 175.378 176.300 -0.171 0.000 1.043 104 R CA -0.410 55.666 56.100 -0.041 0.000 0.883 104 R CB 0.031 30.301 30.300 -0.049 0.000 1.078 104 R HN -0.049 nan 8.270 nan 0.000 0.462 105 Y N 0.391 120.707 120.300 0.027 0.000 2.352 105 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 105 Y C 0.455 176.305 175.900 -0.084 0.000 0.992 105 Y CA -0.406 57.675 58.100 -0.031 0.000 1.100 105 Y CB 2.149 40.617 38.460 0.013 0.000 1.192 105 Y HN 0.298 nan 8.280 nan 0.000 0.458 106 T N 5.449 120.015 114.554 0.020 0.000 2.815 106 T HA 0.524 4.874 4.350 0.000 0.000 0.289 106 T C -0.472 174.194 174.700 -0.058 0.000 1.000 106 T CA -0.452 61.627 62.100 -0.035 0.000 0.958 106 T CB 0.244 69.087 68.868 -0.043 0.000 0.944 106 T HN 0.383 nan 8.240 nan 0.000 0.442 107 I N 3.357 123.882 120.570 -0.075 0.000 2.330 107 I HA 0.603 4.773 4.170 0.000 0.000 0.286 107 I C 0.321 176.401 176.117 -0.063 0.000 1.025 107 I CA -0.504 60.748 61.300 -0.081 0.000 1.197 107 I CB 0.955 38.908 38.000 -0.079 0.000 1.358 107 I HN 0.656 nan 8.210 nan 0.000 0.467 108 A N 5.267 128.061 122.820 -0.043 0.000 2.337 108 A HA 0.979 5.300 4.320 0.000 0.000 0.331 108 A C -0.660 176.922 177.584 -0.005 0.000 1.137 108 A CA -0.488 51.531 52.037 -0.030 0.000 0.807 108 A CB 1.544 20.532 19.000 -0.021 0.000 1.250 108 A HN 0.722 nan 8.150 nan 0.000 0.468 109 A N 0.295 123.110 122.820 -0.008 0.000 2.498 109 A HA 0.748 5.068 4.320 0.000 0.000 0.298 109 A C -1.777 175.825 177.584 0.030 0.000 1.075 109 A CA -0.416 51.636 52.037 0.024 0.000 0.714 109 A CB 1.482 20.468 19.000 -0.024 0.000 1.299 109 A HN 1.391 nan 8.150 nan 0.000 0.407 110 L N 1.928 123.208 121.223 0.095 0.000 2.415 110 L HA 0.591 4.931 4.340 0.000 0.000 0.268 110 L C -1.292 175.684 176.870 0.177 0.000 0.984 110 L CA -0.220 54.680 54.840 0.101 0.000 0.853 110 L CB 1.003 43.123 42.059 0.102 0.000 1.215 110 L HN 0.615 nan 8.230 nan 0.000 0.419 111 L N 3.407 124.720 121.223 0.149 0.000 2.307 111 L HA 0.815 5.155 4.340 0.000 0.000 0.284 111 L C -0.051 177.165 176.870 0.576 0.000 1.023 111 L CA -0.395 54.624 54.840 0.299 0.000 0.810 111 L CB 1.644 43.750 42.059 0.078 0.000 1.231 111 L HN 0.568 nan 8.230 nan 0.000 0.423 112 S N 1.294 117.361 115.700 0.612 0.000 2.632 112 S HA 0.510 4.980 4.470 0.000 0.000 0.289 112 S C -2.241 172.402 174.600 0.070 0.000 1.115 112 S CA -1.268 57.169 58.200 0.396 0.000 0.889 112 S CB 2.091 65.397 63.200 0.176 0.000 1.116 112 S HN 0.340 nan 8.310 nan 0.000 0.486 113 P HA -0.100 nan 4.420 nan 0.000 0.216 113 P C -0.099 177.177 177.300 -0.040 0.000 1.150 113 P CA 1.479 64.199 63.100 -0.632 0.000 0.843 113 P CB -0.019 31.361 31.700 -0.532 0.000 0.787 114 Y N -1.532 118.642 120.300 -0.210 0.000 2.713 114 Y HA 0.578 5.128 4.550 0.000 0.000 0.269 114 Y C 0.374 176.184 175.900 -0.150 0.000 1.106 114 Y CA -0.493 57.506 58.100 -0.169 0.000 1.174 114 Y CB 0.408 38.754 38.460 -0.190 0.000 1.186 114 Y HN -0.195 nan 8.280 nan 0.000 0.555 115 S N 0.500 116.212 115.700 0.019 0.000 2.680 115 S HA 0.562 5.032 4.470 0.000 0.000 0.284 115 S C -2.301 172.419 174.600 0.200 0.000 1.055 115 S CA -0.600 57.639 58.200 0.065 0.000 0.849 115 S CB 0.376 63.592 63.200 0.027 0.000 1.068 115 S HN 0.233 nan 8.310 nan 0.000 0.453 116 Y N 0.437 120.881 120.300 0.239 0.000 2.480 116 Y HA 0.785 5.335 4.550 0.000 0.000 0.329 116 Y C -0.597 175.394 175.900 0.152 0.000 1.127 116 Y CA -0.602 57.618 58.100 0.201 0.000 1.037 116 Y CB 0.723 39.332 38.460 0.248 0.000 1.320 116 Y HN 0.701 nan 8.280 nan 0.000 0.446 117 S N 1.525 117.379 115.700 0.258 0.000 2.739 117 S HA 0.925 5.395 4.470 0.000 0.000 0.306 117 S C -0.676 174.064 174.600 0.232 0.000 1.115 117 S CA -0.425 57.882 58.200 0.178 0.000 0.985 117 S CB 2.068 65.320 63.200 0.086 0.000 1.133 117 S HN 1.278 nan 8.310 nan 0.000 0.541 118 T N -0.169 114.479 114.554 0.156 0.000 3.097 118 T HA 0.564 4.915 4.350 0.000 0.000 0.332 118 T C -1.210 173.528 174.700 0.063 0.000 1.269 118 T CA -0.284 61.885 62.100 0.114 0.000 1.076 118 T CB 1.739 70.689 68.868 0.137 0.000 1.209 118 T HN 0.890 nan 8.240 nan 0.000 0.474 119 T N 1.887 116.459 114.554 0.030 0.000 2.887 119 T HA 0.904 5.254 4.350 0.000 0.000 0.292 119 T C -1.170 173.513 174.700 -0.028 0.000 1.087 119 T CA 0.029 62.132 62.100 0.005 0.000 1.009 119 T CB 1.421 70.291 68.868 0.003 0.000 1.203 119 T HN 1.162 nan 8.240 nan 0.000 0.518 120 A N 1.470 124.264 122.820 -0.042 0.000 2.515 120 A HA 0.881 5.201 4.320 0.000 0.000 0.296 120 A C -0.889 176.659 177.584 -0.061 0.000 1.094 120 A CA -0.523 51.471 52.037 -0.072 0.000 0.718 120 A CB 1.400 20.335 19.000 -0.109 0.000 1.307 120 A HN 0.705 nan 8.150 nan 0.000 0.408 121 V N -0.774 119.093 119.914 -0.078 0.000 5.412 121 V HA 0.637 4.758 4.120 0.000 0.000 0.289 121 V C 0.023 176.028 176.094 -0.148 0.000 1.523 121 V CA -0.095 62.152 62.300 -0.088 0.000 0.771 121 V CB 0.653 32.434 31.823 -0.070 0.000 1.379 121 V HN 1.372 nan 8.190 nan 0.000 0.431 122 V N 0.689 120.517 119.914 -0.142 0.000 3.726 122 V HA -0.175 3.945 4.120 0.000 0.000 0.523 122 V C 0.197 176.193 176.094 -0.164 0.000 0.682 122 V CA 1.321 63.514 62.300 -0.178 0.000 2.072 122 V CB -1.444 30.202 31.823 -0.295 0.000 2.478 122 V HN 1.171 nan 8.190 nan 0.000 0.514 123 T N 3.116 117.604 114.554 -0.109 0.000 2.849 123 T HA 0.511 4.861 4.350 0.000 0.000 0.272 123 T C 0.398 175.055 174.700 -0.071 0.000 1.046 123 T CA 0.115 62.169 62.100 -0.078 0.000 0.983 123 T CB 1.020 69.858 68.868 -0.050 0.000 1.721 123 T HN 0.775 nan 8.240 nan 0.000 0.594 124 N N 1.648 120.322 118.700 -0.043 0.000 2.761 124 N HA 0.335 5.075 4.740 0.000 0.000 0.317 124 N C -2.679 172.818 175.510 -0.021 0.000 1.546 124 N CA -1.010 52.022 53.050 -0.031 0.000 1.015 124 N CB 0.841 39.317 38.487 -0.018 0.000 1.343 124 N HN 0.377 nan 8.380 nan 0.000 0.504 125 P HA -0.019 nan 4.420 nan 0.000 0.238 125 P C -0.450 176.845 177.300 -0.009 0.000 1.434 125 P CA 0.679 63.770 63.100 -0.015 0.000 1.292 125 P CB -0.093 31.597 31.700 -0.017 0.000 1.804 126 K N 1.629 122.025 120.400 -0.006 0.000 2.745 126 K HA 0.111 4.431 4.320 0.000 0.000 0.293 126 K C -0.391 176.209 176.600 -0.001 0.000 1.271 126 K CA -0.363 55.923 56.287 -0.002 0.000 1.060 126 K CB 0.258 32.758 32.500 -0.001 0.000 1.394 126 K HN 0.171 nan 8.250 nan 0.000 0.537 127 E N 0.000 120.200 120.200 -0.001 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.400 56.400 0.000 0.000 0.976 127 E CB 0.000 29.700 29.700 0.000 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440