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 2egt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKEVELEL SSEATFLSKT SIGEITAGEK GLNPMELLLV SIGScSGVDV DATA SEQUENCE YHILKKKRQE VKDIKIFLKG KRREKHPKIY EEIEIKYVAV GKVEEKALEQ DATA SEQUENCE AVKLSTEKYc SVLAMVKPST NLKISWEVKW EE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 1.363 121.567 120.200 0.007 0.000 2.415 2 E HA 0.607 4.956 4.350 -0.002 0.000 0.262 2 E C -0.826 175.778 176.600 0.006 0.000 1.038 2 E CA -0.312 56.092 56.400 0.006 0.000 0.921 2 E CB 1.159 30.863 29.700 0.007 0.000 0.950 2 E HN 0.822 nan 8.360 nan 0.000 0.438 3 V N 2.703 122.620 119.914 0.004 0.000 2.495 3 V HA 0.302 4.421 4.120 -0.002 0.000 0.298 3 V C -0.188 175.908 176.094 0.002 0.000 1.031 3 V CA -0.986 61.316 62.300 0.003 0.000 0.871 3 V CB 1.684 33.508 31.823 0.001 0.000 0.988 3 V HN 0.599 nan 8.190 nan 0.000 0.432 4 K N 3.796 124.197 120.400 0.002 0.000 2.244 4 K HA 0.659 4.978 4.320 -0.002 0.000 0.260 4 K C -0.698 175.901 176.600 -0.002 0.000 0.951 4 K CA -0.431 55.856 56.287 0.001 0.000 0.826 4 K CB 2.380 34.882 32.500 0.003 0.000 1.108 4 K HN 0.731 nan 8.250 nan 0.000 0.433 5 E N 1.444 121.642 120.200 -0.003 0.000 2.256 5 E HA 0.426 4.775 4.350 -0.002 0.000 0.268 5 E C -0.790 175.807 176.600 -0.006 0.000 0.877 5 E CA -1.032 55.364 56.400 -0.005 0.000 0.757 5 E CB 2.352 32.050 29.700 -0.004 0.000 1.183 5 E HN 0.367 nan 8.360 nan 0.000 0.418 6 V N -0.607 119.301 119.914 -0.011 0.000 2.962 6 V HA 0.681 4.800 4.120 -0.002 0.000 0.313 6 V C -0.785 175.300 176.094 -0.016 0.000 1.099 6 V CA -0.812 61.481 62.300 -0.012 0.000 0.971 6 V CB 2.126 33.939 31.823 -0.016 0.000 1.028 6 V HN 0.788 nan 8.190 nan 0.000 0.430 7 E N 1.902 122.096 120.200 -0.010 0.000 2.256 7 E HA 0.681 5.030 4.350 -0.002 0.000 0.268 7 E C -2.146 174.456 176.600 0.004 0.000 0.877 7 E CA -0.770 55.626 56.400 -0.007 0.000 0.757 7 E CB 2.113 31.816 29.700 0.005 0.000 1.183 7 E HN 0.718 nan 8.360 nan 0.000 0.418 8 L N 3.395 124.614 121.223 -0.006 0.000 2.342 8 L HA 0.510 4.849 4.340 -0.002 0.000 0.271 8 L C -0.677 176.279 176.870 0.142 0.000 1.008 8 L CA -0.424 54.439 54.840 0.039 0.000 0.818 8 L CB 1.788 43.771 42.059 -0.126 0.000 1.296 8 L HN 0.615 nan 8.230 nan 0.000 0.427 9 E N 1.935 122.294 120.200 0.266 0.000 2.366 9 E HA 0.526 4.875 4.350 -0.002 0.000 0.278 9 E C -1.369 175.373 176.600 0.237 0.000 0.923 9 E CA -0.927 55.625 56.400 0.253 0.000 0.761 9 E CB 1.541 31.309 29.700 0.114 0.000 1.231 9 E HN 0.322 nan 8.360 nan 0.000 0.443 10 L N 2.289 123.552 121.223 0.066 0.000 2.490 10 L HA 0.039 4.378 4.340 -0.002 0.000 0.274 10 L C 1.044 177.841 176.870 -0.121 0.000 1.201 10 L CA 0.379 55.079 54.840 -0.233 0.000 0.869 10 L CB 0.599 42.500 42.059 -0.262 0.000 1.123 10 L HN 0.889 nan 8.230 nan 0.000 0.484 11 S N -0.584 115.025 115.700 -0.151 0.000 2.524 11 S HA 0.203 4.672 4.470 -0.002 0.000 0.222 11 S C 0.416 174.959 174.600 -0.094 0.000 1.040 11 S CA 0.166 58.319 58.200 -0.079 0.000 0.915 11 S CB 0.509 63.683 63.200 -0.043 0.000 0.831 11 S HN 0.736 nan 8.310 nan 0.000 0.492 12 S N 0.170 115.782 115.700 -0.147 0.000 2.683 12 S HA 0.482 4.951 4.470 -0.002 0.000 0.269 12 S C -1.931 172.564 174.600 -0.174 0.000 1.165 12 S CA -1.018 57.108 58.200 -0.124 0.000 0.840 12 S CB 0.338 63.487 63.200 -0.085 0.000 1.169 12 S HN 0.069 nan 8.310 nan 0.000 0.490 13 E N 1.261 121.385 120.200 -0.126 0.000 2.585 13 E HA 0.420 4.769 4.350 -0.002 0.000 0.252 13 E C 0.959 177.463 176.600 -0.160 0.000 0.981 13 E CA 1.105 57.428 56.400 -0.128 0.000 0.943 13 E CB -0.094 29.561 29.700 -0.075 0.000 0.923 13 E HN 1.647 nan 8.360 nan 0.000 0.486 14 A N 2.920 125.612 122.820 -0.214 0.000 2.771 14 A HA -0.237 4.082 4.320 -0.002 0.000 0.294 14 A C 0.251 177.683 177.584 -0.253 0.000 1.500 14 A CA 1.521 53.438 52.037 -0.200 0.000 0.829 14 A CB -2.016 16.955 19.000 -0.049 0.000 0.998 14 A HN 0.426 nan 8.150 nan 0.000 0.526 15 T N -0.647 113.632 114.554 -0.457 0.000 2.881 15 T HA 0.658 5.007 4.350 -0.002 0.000 0.290 15 T C -0.622 173.780 174.700 -0.497 0.000 1.000 15 T CA -0.281 61.643 62.100 -0.293 0.000 0.978 15 T CB 1.055 69.841 68.868 -0.137 0.000 0.997 15 T HN 0.359 nan 8.240 nan 0.000 0.443 16 F N 2.034 121.984 119.950 -0.000 0.000 2.495 16 F HA 0.584 5.109 4.527 -0.003 0.000 0.327 16 F C -0.115 175.685 175.800 0.000 0.000 1.103 16 F CA -1.282 56.718 58.000 -0.000 0.000 0.949 16 F CB 1.337 40.337 39.000 -0.000 0.000 1.142 16 F HN 0.308 nan 8.300 nan 0.000 0.457 17 L N 3.070 124.396 121.223 0.171 0.000 2.313 17 L HA 0.443 4.782 4.340 -0.002 0.000 0.282 17 L C -0.367 176.576 176.870 0.121 0.000 1.092 17 L CA 0.301 55.203 54.840 0.103 0.000 0.831 17 L CB 0.263 42.360 42.059 0.064 0.000 1.159 17 L HN 0.510 nan 8.230 nan 0.000 0.442 18 S N 5.207 120.959 115.700 0.087 0.000 2.474 18 S HA 0.497 4.966 4.470 -0.002 0.000 0.321 18 S C -0.533 174.087 174.600 0.034 0.000 1.080 18 S CA -0.798 57.436 58.200 0.058 0.000 1.106 18 S CB 0.739 63.968 63.200 0.047 0.000 0.984 18 S HN 0.521 nan 8.310 nan 0.000 0.464 19 K N 2.543 122.958 120.400 0.025 0.000 2.240 19 K HA 0.471 4.790 4.320 -0.002 0.000 0.271 19 K C 0.386 176.991 176.600 0.008 0.000 1.018 19 K CA -0.533 55.764 56.287 0.016 0.000 0.874 19 K CB 1.212 33.723 32.500 0.017 0.000 1.098 19 K HN 0.679 nan 8.250 nan 0.000 0.458 20 T N -2.038 112.520 114.554 0.006 0.000 2.938 20 T HA 0.127 4.476 4.350 -0.002 0.000 0.285 20 T C 1.483 176.184 174.700 0.002 0.000 1.028 20 T CA -0.540 61.562 62.100 0.003 0.000 1.005 20 T CB 1.430 70.299 68.868 0.002 0.000 1.157 20 T HN 0.450 nan 8.240 nan 0.000 0.550 21 S N 0.473 116.174 115.700 0.001 0.000 2.419 21 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 21 S C 1.452 176.052 174.600 0.000 0.000 1.019 21 S CA 1.188 59.388 58.200 0.001 0.000 0.982 21 S CB -1.072 62.128 63.200 0.000 0.000 0.789 21 S HN 0.920 nan 8.310 nan 0.000 0.490 22 I N -3.029 117.541 120.570 -0.000 0.000 3.491 22 I HA 0.740 4.909 4.170 -0.002 0.000 0.332 22 I C 0.297 176.413 176.117 -0.001 0.000 1.565 22 I CA -0.579 60.720 61.300 -0.001 0.000 1.050 22 I CB 0.497 38.495 38.000 -0.003 0.000 1.348 22 I HN 0.309 nan 8.210 nan 0.000 0.506 23 G N 0.916 109.716 108.800 0.001 0.000 2.368 23 G HA2 0.233 4.192 3.960 -0.002 0.000 0.303 23 G HA3 0.233 4.192 3.960 -0.002 0.000 0.303 23 G C -1.870 173.034 174.900 0.006 0.000 1.590 23 G CA -0.812 44.290 45.100 0.002 0.000 0.938 23 G HN 0.274 nan 8.290 nan 0.000 0.675 24 E N -0.161 120.044 120.200 0.009 0.000 2.227 24 E HA 0.745 5.094 4.350 -0.002 0.000 0.268 24 E C 0.046 176.655 176.600 0.016 0.000 0.907 24 E CA -0.908 55.501 56.400 0.015 0.000 0.786 24 E CB 2.699 32.409 29.700 0.017 0.000 1.191 24 E HN 0.752 nan 8.360 nan 0.000 0.411 25 I N -2.350 118.234 120.570 0.023 0.000 3.095 25 I HA 0.567 4.736 4.170 -0.002 0.000 0.310 25 I C -0.777 175.364 176.117 0.040 0.000 1.196 25 I CA -0.913 60.403 61.300 0.025 0.000 0.985 25 I CB 2.524 40.537 38.000 0.022 0.000 1.250 25 I HN 0.196 nan 8.210 nan 0.000 0.446 26 T N 2.705 117.283 114.554 0.039 0.000 2.758 26 T HA 0.772 5.121 4.350 -0.002 0.000 0.285 26 T C -0.341 174.397 174.700 0.064 0.000 0.981 26 T CA -0.441 61.691 62.100 0.053 0.000 0.965 26 T CB 1.282 70.169 68.868 0.033 0.000 0.927 26 T HN 0.831 nan 8.240 nan 0.000 0.448 27 A N 2.338 125.220 122.820 0.103 0.000 2.414 27 A HA 1.046 5.365 4.320 -0.002 0.000 0.306 27 A C 0.309 177.997 177.584 0.173 0.000 1.054 27 A CA -0.131 51.973 52.037 0.111 0.000 0.724 27 A CB 1.544 20.600 19.000 0.093 0.000 1.267 27 A HN 1.336 nan 8.150 nan 0.000 0.418 28 G N 0.161 109.040 108.800 0.131 0.000 2.302 28 G HA2 0.167 4.126 3.960 -0.002 0.000 0.276 28 G HA3 0.167 4.126 3.960 -0.002 0.000 0.276 28 G C 0.142 175.085 174.900 0.072 0.000 1.316 28 G CA 0.118 45.307 45.100 0.147 0.000 0.988 28 G HN 0.504 nan 8.290 nan 0.000 0.479 29 E N 0.248 120.476 120.200 0.048 0.000 2.118 29 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 29 E C 1.615 178.222 176.600 0.011 0.000 0.992 29 E CA 1.344 57.758 56.400 0.023 0.000 0.804 29 E CB -0.065 29.639 29.700 0.008 0.000 0.741 29 E HN 0.501 nan 8.360 nan 0.000 0.458 30 K N 0.123 120.523 120.400 -0.001 0.000 2.593 30 K HA 0.278 4.597 4.320 -0.002 0.000 0.208 30 K C 0.443 177.045 176.600 0.005 0.000 1.051 30 K CA -0.140 56.145 56.287 -0.004 0.000 1.111 30 K CB 1.350 33.837 32.500 -0.021 0.000 0.849 30 K HN 0.005 nan 8.250 nan 0.000 0.479 31 G N 0.128 108.940 108.800 0.020 0.000 3.058 31 G HA2 0.411 4.370 3.960 -0.002 0.000 0.282 31 G HA3 0.411 4.370 3.960 -0.002 0.000 0.282 31 G C -0.990 173.930 174.900 0.034 0.000 1.248 31 G CA -0.926 44.191 45.100 0.028 0.000 0.822 31 G HN 0.021 nan 8.290 nan 0.000 0.579 32 L N 1.435 122.681 121.223 0.038 0.000 2.483 32 L HA 0.129 4.468 4.340 -0.002 0.000 0.276 32 L C 0.863 177.761 176.870 0.046 0.000 1.213 32 L CA -0.462 54.401 54.840 0.037 0.000 0.843 32 L CB 0.419 42.498 42.059 0.034 0.000 1.107 32 L HN 0.494 nan 8.230 nan 0.000 0.487 33 N N 3.367 122.094 118.700 0.044 0.000 2.470 33 N HA 0.078 4.817 4.740 -0.002 0.000 0.268 33 N C -1.946 173.593 175.510 0.049 0.000 1.136 33 N CA -1.289 51.789 53.050 0.047 0.000 0.961 33 N CB 1.757 40.273 38.487 0.048 0.000 1.067 33 N HN 0.286 nan 8.380 nan 0.000 0.468 34 P HA -0.115 nan 4.420 nan 0.000 0.215 34 P C 1.605 178.929 177.300 0.040 0.000 1.153 34 P CA 1.304 64.425 63.100 0.035 0.000 0.853 34 P CB 0.225 31.939 31.700 0.023 0.000 0.788 35 M N -1.079 118.542 119.600 0.035 0.000 2.319 35 M HA -0.098 4.381 4.480 -0.002 0.000 0.265 35 M C 1.820 178.229 176.300 0.182 0.000 1.068 35 M CA 1.538 56.873 55.300 0.058 0.000 1.118 35 M CB -1.174 31.387 32.600 -0.066 0.000 1.395 35 M HN 0.097 nan 8.290 nan 0.000 0.435 36 E N 0.111 120.388 120.200 0.129 0.000 2.152 36 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 36 E C 2.104 178.753 176.600 0.083 0.000 0.983 36 E CA 0.704 57.173 56.400 0.115 0.000 0.818 36 E CB 0.018 29.764 29.700 0.077 0.000 0.758 36 E HN 0.450 nan 8.360 nan 0.000 0.467 37 L N 0.736 122.000 121.223 0.068 0.000 2.141 37 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 37 L C 2.499 179.403 176.870 0.056 0.000 1.094 37 L CA 0.290 55.159 54.840 0.048 0.000 0.763 37 L CB -0.267 41.815 42.059 0.038 0.000 0.908 37 L HN 0.204 nan 8.230 nan 0.000 0.437 38 L N -0.026 121.250 121.223 0.088 0.000 2.046 38 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 38 L C 2.287 179.214 176.870 0.094 0.000 1.077 38 L CA 1.738 56.641 54.840 0.105 0.000 0.747 38 L CB -0.425 41.733 42.059 0.165 0.000 0.896 38 L HN 0.101 nan 8.230 nan 0.000 0.432 39 L N -1.675 119.606 121.223 0.097 0.000 2.083 39 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 39 L C 2.458 179.325 176.870 -0.004 0.000 1.083 39 L CA 0.962 55.809 54.840 0.013 0.000 0.752 39 L CB -0.685 41.356 42.059 -0.030 0.000 0.899 39 L HN 0.131 nan 8.230 nan 0.000 0.433 40 V N -0.743 119.176 119.914 0.008 0.000 2.343 40 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 40 V C 2.587 178.679 176.094 -0.003 0.000 1.051 40 V CA 2.014 64.310 62.300 -0.008 0.000 1.036 40 V CB -0.320 31.502 31.823 -0.002 0.000 0.654 40 V HN 0.391 nan 8.190 nan 0.000 0.451 41 S N -0.049 115.660 115.700 0.015 0.000 2.359 41 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 41 S C 1.877 176.491 174.600 0.022 0.000 1.035 41 S CA 1.812 60.023 58.200 0.019 0.000 1.018 41 S CB -0.351 62.867 63.200 0.030 0.000 0.876 41 S HN 0.499 nan 8.310 nan 0.000 0.448 42 I N 1.433 122.018 120.570 0.025 0.000 2.142 42 I HA -0.164 4.005 4.170 -0.002 0.000 0.240 42 I C 2.762 178.892 176.117 0.021 0.000 1.078 42 I CA 1.298 62.615 61.300 0.030 0.000 1.343 42 I CB -0.976 37.036 38.000 0.021 0.000 1.046 42 I HN 0.387 nan 8.210 nan 0.000 0.405 43 G N 0.546 109.337 108.800 -0.016 0.000 2.440 43 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 43 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 43 G C 1.789 176.679 174.900 -0.016 0.000 1.154 43 G CA 1.218 46.291 45.100 -0.045 0.000 0.767 43 G HN 0.518 nan 8.290 nan 0.000 0.552 44 S N -0.452 115.239 115.700 -0.015 0.000 2.387 44 S HA -0.164 4.305 4.470 -0.002 0.000 0.226 44 S C 2.398 177.004 174.600 0.009 0.000 1.026 44 S CA 1.169 59.360 58.200 -0.015 0.000 0.972 44 S CB -0.956 62.229 63.200 -0.025 0.000 0.814 44 S HN 0.478 nan 8.310 nan 0.000 0.477 45 c N 1.648 120.265 118.600 0.029 0.000 2.413 45 c HA -0.056 4.513 4.570 -0.002 0.000 0.278 45 c C 3.122 177.257 174.090 0.075 0.000 1.224 45 c CA 1.531 57.890 56.329 0.049 0.000 1.732 45 c CB -1.474 41.070 42.510 0.056 0.000 2.050 45 c HN 0.655 nan 8.230 nan 0.000 0.463 46 S N -0.023 115.740 115.700 0.104 0.000 2.368 46 S HA 0.005 4.474 4.470 -0.002 0.000 0.224 46 S C 2.028 176.730 174.600 0.170 0.000 1.029 46 S CA 1.964 60.263 58.200 0.165 0.000 0.988 46 S CB -0.828 62.533 63.200 0.269 0.000 0.838 46 S HN 0.825 nan 8.310 nan 0.000 0.462 47 G N 0.783 109.670 108.800 0.145 0.000 2.442 47 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.219 47 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.219 47 G C 1.463 176.390 174.900 0.045 0.000 1.141 47 G CA 1.151 46.320 45.100 0.116 0.000 0.763 47 G HN 0.473 nan 8.290 nan 0.000 0.554 48 V N 1.194 121.105 119.914 -0.004 0.000 2.358 48 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 48 V C 2.586 178.639 176.094 -0.068 0.000 1.047 48 V CA 2.089 64.330 62.300 -0.098 0.000 1.035 48 V CB -0.336 31.454 31.823 -0.055 0.000 0.658 48 V HN 0.293 nan 8.190 nan 0.000 0.452 49 D N 0.150 120.572 120.400 0.037 0.000 2.104 49 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 49 D C 2.210 178.526 176.300 0.028 0.000 0.994 49 D CA 1.464 55.495 54.000 0.052 0.000 0.830 49 D CB -0.439 40.413 40.800 0.086 0.000 0.959 49 D HN 0.320 nan 8.370 nan 0.000 0.452 50 V N 0.671 120.599 119.914 0.022 0.000 2.287 50 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 50 V C 2.266 178.353 176.094 -0.012 0.000 1.053 50 V CA 1.548 63.838 62.300 -0.017 0.000 1.027 50 V CB -0.722 31.099 31.823 -0.003 0.000 0.646 50 V HN 0.185 nan 8.190 nan 0.000 0.447 51 Y N 0.359 120.589 120.300 -0.116 0.000 2.128 51 Y HA -0.277 4.274 4.550 0.001 0.000 0.284 51 Y C 2.764 178.595 175.900 -0.115 0.000 1.154 51 Y CA 2.195 60.205 58.100 -0.150 0.000 1.149 51 Y CB -0.270 38.040 38.460 -0.251 0.000 0.976 51 Y HN 0.348 nan 8.280 nan 0.000 0.505 52 H N -0.287 118.845 119.070 0.103 0.000 2.357 52 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 52 H C 2.449 177.718 175.328 -0.098 0.000 1.082 52 H CA 1.907 57.957 56.048 0.004 0.000 1.342 52 H CB -0.463 29.296 29.762 -0.005 0.000 1.389 52 H HN 0.420 nan 8.280 nan 0.000 0.511 53 I N 0.414 120.997 120.570 0.021 0.000 2.252 53 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 53 I C 2.385 178.458 176.117 -0.074 0.000 1.102 53 I CA 0.792 62.069 61.300 -0.038 0.000 1.385 53 I CB -0.240 37.737 38.000 -0.039 0.000 1.064 53 I HN 0.103 nan 8.210 nan 0.000 0.414 54 L N 0.371 121.523 121.223 -0.117 0.000 2.046 54 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 54 L C 2.636 179.406 176.870 -0.167 0.000 1.077 54 L CA 1.198 55.950 54.840 -0.147 0.000 0.747 54 L CB -0.593 41.355 42.059 -0.185 0.000 0.896 54 L HN 0.189 nan 8.230 nan 0.000 0.432 55 K N 0.232 120.497 120.400 -0.225 0.000 2.097 55 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 55 K C 2.069 178.613 176.600 -0.094 0.000 1.050 55 K CA 1.027 57.200 56.287 -0.191 0.000 0.938 55 K CB -0.218 32.155 32.500 -0.211 0.000 0.718 55 K HN 0.042 nan 8.250 nan 0.000 0.442 56 K N 2.009 122.369 120.400 -0.068 0.000 2.097 56 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 56 K C 1.359 177.933 176.600 -0.044 0.000 1.049 56 K CA 1.487 57.745 56.287 -0.047 0.000 0.933 56 K CB -0.004 32.470 32.500 -0.044 0.000 0.717 56 K HN -0.017 nan 8.250 nan 0.000 0.442 57 K N 0.656 121.026 120.400 -0.051 0.000 2.505 57 K HA 0.115 4.434 4.320 -0.002 0.000 0.192 57 K C -0.424 176.154 176.600 -0.037 0.000 1.025 57 K CA 0.139 56.402 56.287 -0.040 0.000 1.086 57 K CB 0.037 32.512 32.500 -0.043 0.000 0.840 57 K HN 0.158 nan 8.250 nan 0.000 0.514 58 R N 0.665 121.137 120.500 -0.047 0.000 3.641 58 R HA -0.158 4.181 4.340 -0.002 0.000 0.286 58 R C -0.602 175.670 176.300 -0.046 0.000 1.153 58 R CA 0.516 56.590 56.100 -0.043 0.000 0.775 58 R CB -1.735 28.551 30.300 -0.023 0.000 1.215 58 R HN 0.253 nan 8.270 nan 0.000 0.474 59 Q N 1.146 120.905 119.800 -0.068 0.000 2.260 59 Q HA 0.223 4.562 4.340 -0.002 0.000 0.238 59 Q C 0.046 175.981 176.000 -0.108 0.000 0.948 59 Q CA 0.012 55.772 55.803 -0.070 0.000 0.895 59 Q CB 0.765 29.459 28.738 -0.074 0.000 1.218 59 Q HN 0.226 nan 8.270 nan 0.000 0.470 60 E N 1.025 121.153 120.200 -0.120 0.000 2.028 60 E HA 0.265 4.614 4.350 -0.002 0.000 0.266 60 E C -0.853 175.655 176.600 -0.154 0.000 0.962 60 E CA -0.301 56.017 56.400 -0.136 0.000 0.784 60 E CB 1.045 30.661 29.700 -0.141 0.000 1.114 60 E HN 0.174 nan 8.360 nan 0.000 0.414 61 V N 4.372 124.200 119.914 -0.145 0.000 2.408 61 V HA 0.058 4.177 4.120 -0.002 0.000 0.267 61 V C 1.024 177.088 176.094 -0.050 0.000 1.047 61 V CA -0.020 62.212 62.300 -0.113 0.000 0.937 61 V CB 1.050 32.777 31.823 -0.160 0.000 0.999 61 V HN 0.638 nan 8.190 nan 0.000 0.472 62 K N 2.163 122.532 120.400 -0.052 0.000 2.284 62 K HA 0.195 4.514 4.320 -0.002 0.000 0.198 62 K C 0.082 176.687 176.600 0.008 0.000 1.048 62 K CA 0.421 56.690 56.287 -0.029 0.000 0.987 62 K CB 0.350 32.815 32.500 -0.058 0.000 0.800 62 K HN 0.759 nan 8.250 nan 0.000 0.486 63 D N -0.981 119.430 120.400 0.019 0.000 2.728 63 D HA 0.326 4.965 4.640 -0.002 0.000 0.249 63 D C -1.829 174.502 176.300 0.051 0.000 1.225 63 D CA -0.536 53.487 54.000 0.038 0.000 0.748 63 D CB 1.307 42.119 40.800 0.020 0.000 1.326 63 D HN -0.125 nan 8.370 nan 0.000 0.426 64 I N 1.803 122.405 120.570 0.053 0.000 2.548 64 I HA 0.322 4.491 4.170 -0.002 0.000 0.287 64 I C -0.509 175.608 176.117 -0.000 0.000 1.103 64 I CA -0.649 60.688 61.300 0.063 0.000 1.049 64 I CB 1.897 39.959 38.000 0.104 0.000 1.232 64 I HN 0.052 nan 8.210 nan 0.000 0.429 65 K N 6.988 127.378 120.400 -0.016 0.000 2.221 65 K HA 0.744 5.063 4.320 -0.002 0.000 0.258 65 K C -1.078 175.343 176.600 -0.298 0.000 0.944 65 K CA -0.599 55.569 56.287 -0.200 0.000 0.823 65 K CB 2.609 35.021 32.500 -0.148 0.000 1.113 65 K HN 0.454 nan 8.250 nan 0.000 0.431 66 I N 3.325 123.574 120.570 -0.535 0.000 2.466 66 I HA 0.363 4.532 4.170 -0.002 0.000 0.289 66 I C -1.086 174.625 176.117 -0.677 0.000 1.026 66 I CA -0.832 60.178 61.300 -0.483 0.000 1.078 66 I CB 1.159 38.950 38.000 -0.348 0.000 1.249 66 I HN 0.397 nan 8.210 nan 0.000 0.429 67 F N 6.578 126.437 119.950 -0.152 0.000 2.426 67 F HA 0.594 5.121 4.527 -0.001 0.000 0.348 67 F C -0.495 175.220 175.800 -0.142 0.000 1.124 67 F CA -0.699 57.234 58.000 -0.113 0.000 1.008 67 F CB 1.451 40.407 39.000 -0.073 0.000 1.139 67 F HN 0.126 nan 8.300 nan 0.000 0.452 68 L N 3.784 125.011 121.223 0.006 0.000 2.365 68 L HA 0.575 4.914 4.340 -0.002 0.000 0.273 68 L C -0.539 176.299 176.870 -0.054 0.000 1.000 68 L CA -0.632 54.172 54.840 -0.060 0.000 0.819 68 L CB 2.083 44.075 42.059 -0.113 0.000 1.284 68 L HN 0.515 nan 8.230 nan 0.000 0.418 69 K N 1.535 121.882 120.400 -0.089 0.000 2.507 69 K HA 0.776 5.095 4.320 -0.002 0.000 0.252 69 K C -0.829 175.655 176.600 -0.193 0.000 0.943 69 K CA -0.497 55.732 56.287 -0.096 0.000 0.808 69 K CB 1.863 34.338 32.500 -0.042 0.000 1.142 69 K HN 0.750 nan 8.250 nan 0.000 0.426 70 G N 3.430 112.061 108.800 -0.280 0.000 2.417 70 G HA2 0.282 4.241 3.960 -0.002 0.000 0.320 70 G HA3 0.282 4.241 3.960 -0.002 0.000 0.320 70 G C -1.377 173.527 174.900 0.006 0.000 1.204 70 G CA -0.582 44.221 45.100 -0.496 0.000 0.923 70 G HN 0.526 nan 8.290 nan 0.000 0.466 71 K N 2.624 123.084 120.400 0.099 0.000 2.281 71 K HA 0.301 4.620 4.320 -0.002 0.000 0.272 71 K C 0.199 176.944 176.600 0.241 0.000 1.048 71 K CA -0.556 55.819 56.287 0.147 0.000 0.898 71 K CB 0.659 33.201 32.500 0.070 0.000 1.128 71 K HN 0.475 nan 8.250 nan 0.000 0.460 72 R N 3.113 123.736 120.500 0.204 0.000 2.410 72 R HA 0.195 4.534 4.340 -0.002 0.000 0.288 72 R C 0.214 176.535 176.300 0.036 0.000 1.051 72 R CA -0.671 55.487 56.100 0.098 0.000 1.021 72 R CB 1.041 31.343 30.300 0.002 0.000 1.032 72 R HN 0.673 nan 8.270 nan 0.000 0.481 73 R N 1.154 121.658 120.500 0.006 0.000 2.637 73 R HA 0.056 4.395 4.340 -0.002 0.000 0.269 73 R C -0.005 176.267 176.300 -0.047 0.000 1.089 73 R CA -0.278 55.816 56.100 -0.010 0.000 1.177 73 R CB 0.543 30.838 30.300 -0.009 0.000 1.091 73 R HN 0.634 nan 8.270 nan 0.000 0.540 74 E N 0.349 120.518 120.200 -0.052 0.000 2.285 74 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 74 E C -0.243 176.270 176.600 -0.144 0.000 0.997 74 E CA 0.694 57.045 56.400 -0.083 0.000 0.845 74 E CB 0.223 29.890 29.700 -0.054 0.000 0.782 74 E HN 0.355 nan 8.360 nan 0.000 0.491 75 K N 1.115 121.442 120.400 -0.122 0.000 2.156 75 K HA 0.292 4.611 4.320 -0.002 0.000 0.250 75 K C -0.304 176.210 176.600 -0.145 0.000 0.955 75 K CA -0.638 55.561 56.287 -0.146 0.000 0.855 75 K CB 0.925 33.392 32.500 -0.054 0.000 1.101 75 K HN 0.032 nan 8.250 nan 0.000 0.434 76 H N 2.539 121.602 119.070 -0.012 0.000 2.803 76 H HA 0.123 4.678 4.556 -0.002 0.000 0.330 76 H C -1.706 173.613 175.328 -0.014 0.000 1.057 76 H CA -1.170 54.868 56.048 -0.016 0.000 1.458 76 H CB -0.010 29.744 29.762 -0.013 0.000 1.470 76 H HN 0.302 nan 8.280 nan 0.000 0.560 77 P HA 0.126 nan 4.420 nan 0.000 0.281 77 P C -0.506 176.817 177.300 0.038 0.000 1.252 77 P CA -0.560 62.601 63.100 0.102 0.000 0.778 77 P CB 1.091 32.816 31.700 0.042 0.000 0.895 78 K N 3.850 124.269 120.400 0.031 0.000 2.715 78 K HA 0.161 4.480 4.320 -0.002 0.000 0.248 78 K C 1.002 177.534 176.600 -0.114 0.000 1.276 78 K CA -0.249 56.002 56.287 -0.059 0.000 1.209 78 K CB -0.728 31.723 32.500 -0.082 0.000 1.509 78 K HN 0.553 nan 8.250 nan 0.000 0.261 79 I N -2.440 118.077 120.570 -0.089 0.000 3.269 79 I HA 0.073 4.242 4.170 -0.002 0.000 0.287 79 I C -0.197 175.859 176.117 -0.101 0.000 1.152 79 I CA -0.691 60.534 61.300 -0.126 0.000 1.263 79 I CB 0.278 38.261 38.000 -0.029 0.000 1.439 79 I HN 0.062 nan 8.210 nan 0.000 0.637 80 Y N 1.983 122.293 120.300 0.016 0.000 2.436 80 Y HA 0.176 4.725 4.550 -0.003 0.000 0.343 80 Y C 1.282 177.190 175.900 0.014 0.000 1.008 80 Y CA -0.183 57.926 58.100 0.015 0.000 1.241 80 Y CB 0.422 38.892 38.460 0.017 0.000 1.153 80 Y HN 0.604 nan 8.280 nan 0.000 0.521 81 E N 2.336 122.635 120.200 0.165 0.000 2.274 81 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 81 E C -0.109 176.545 176.600 0.090 0.000 0.996 81 E CA 0.874 57.332 56.400 0.096 0.000 0.840 81 E CB 0.339 30.077 29.700 0.064 0.000 0.772 81 E HN 0.771 nan 8.360 nan 0.000 0.491 82 E N -0.077 120.184 120.200 0.101 0.000 2.390 82 E HA 0.463 4.812 4.350 -0.002 0.000 0.280 82 E C -1.198 175.400 176.600 -0.004 0.000 0.992 82 E CA -0.581 55.849 56.400 0.051 0.000 0.790 82 E CB 1.273 30.993 29.700 0.032 0.000 1.248 82 E HN -0.101 nan 8.360 nan 0.000 0.447 83 I N 1.460 122.007 120.570 -0.038 0.000 2.478 83 I HA 0.297 4.466 4.170 -0.002 0.000 0.287 83 I C -0.595 175.485 176.117 -0.060 0.000 1.042 83 I CA -0.730 60.497 61.300 -0.122 0.000 1.067 83 I CB 2.055 39.962 38.000 -0.154 0.000 1.233 83 I HN 0.605 nan 8.210 nan 0.000 0.431 84 E N 7.446 127.605 120.200 -0.068 0.000 2.174 84 E HA 0.581 4.930 4.350 -0.002 0.000 0.282 84 E C -1.337 175.244 176.600 -0.032 0.000 0.992 84 E CA -0.538 55.846 56.400 -0.027 0.000 0.803 84 E CB 1.382 31.068 29.700 -0.023 0.000 1.090 84 E HN 0.505 nan 8.360 nan 0.000 0.396 85 I N 4.407 124.977 120.570 0.000 0.000 2.447 85 I HA 0.311 4.481 4.170 -0.002 0.000 0.287 85 I C -0.487 175.621 176.117 -0.014 0.000 1.023 85 I CA -0.803 60.460 61.300 -0.061 0.000 1.083 85 I CB 1.838 39.789 38.000 -0.082 0.000 1.245 85 I HN 0.340 nan 8.210 nan 0.000 0.434 86 K N 6.113 126.496 120.400 -0.028 0.000 2.358 86 K HA 0.510 4.829 4.320 -0.002 0.000 0.260 86 K C -1.676 174.979 176.600 0.092 0.000 0.956 86 K CA -0.456 55.903 56.287 0.120 0.000 0.834 86 K CB 1.086 33.683 32.500 0.161 0.000 1.102 86 K HN 0.360 nan 8.250 nan 0.000 0.431 87 Y N 2.361 122.811 120.300 0.250 0.000 2.330 87 Y HA 0.442 4.991 4.550 -0.001 0.000 0.336 87 Y C -0.339 175.707 175.900 0.242 0.000 1.036 87 Y CA -0.980 57.250 58.100 0.217 0.000 1.125 87 Y CB 1.760 40.342 38.460 0.204 0.000 1.194 87 Y HN 0.092 nan 8.280 nan 0.000 0.469 88 V N 3.290 123.405 119.914 0.335 0.000 2.443 88 V HA 0.702 4.822 4.120 -0.002 0.000 0.293 88 V C -0.429 175.784 176.094 0.200 0.000 1.021 88 V CA -0.927 61.538 62.300 0.275 0.000 0.848 88 V CB 1.387 33.386 31.823 0.294 0.000 0.998 88 V HN 0.868 nan 8.190 nan 0.000 0.424 89 A N 5.014 127.939 122.820 0.176 0.000 2.304 89 A HA 0.869 5.188 4.320 -0.002 0.000 0.323 89 A C -0.654 176.977 177.584 0.079 0.000 1.195 89 A CA -0.503 51.600 52.037 0.110 0.000 0.826 89 A CB 1.306 20.357 19.000 0.086 0.000 1.184 89 A HN 0.684 nan 8.150 nan 0.000 0.496 90 V N 2.291 122.227 119.914 0.037 0.000 2.459 90 V HA 0.858 4.977 4.120 -0.002 0.000 0.295 90 V C 0.799 176.845 176.094 -0.080 0.000 1.029 90 V CA 0.715 63.014 62.300 -0.002 0.000 0.874 90 V CB 0.591 32.422 31.823 0.012 0.000 0.985 90 V HN 1.891 nan 8.190 nan 0.000 0.438 91 G N 4.632 113.325 108.800 -0.178 0.000 2.236 91 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.231 91 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.231 91 G C -0.879 173.632 174.900 -0.648 0.000 1.334 91 G CA -0.855 44.053 45.100 -0.320 0.000 1.137 91 G HN 0.547 nan 8.290 nan 0.000 0.482 92 K N 0.708 120.703 120.400 -0.676 0.000 2.290 92 K HA 0.571 4.890 4.320 -0.002 0.000 0.250 92 K C -0.768 175.603 176.600 -0.382 0.000 1.092 92 K CA -0.209 55.436 56.287 -1.070 0.000 1.006 92 K CB 1.437 33.535 32.500 -0.669 0.000 1.549 92 K HN 0.381 nan 8.250 nan 0.000 0.436 93 V N 2.370 122.206 119.914 -0.130 0.000 2.577 93 V HA 0.175 4.294 4.120 -0.002 0.000 0.303 93 V C -0.093 176.187 176.094 0.310 0.000 1.042 93 V CA -1.107 61.256 62.300 0.104 0.000 0.872 93 V CB 1.883 33.727 31.823 0.036 0.000 0.998 93 V HN 0.506 nan 8.190 nan 0.000 0.423 94 E N 2.869 123.207 120.200 0.229 0.000 2.338 94 E HA 0.171 4.520 4.350 -0.002 0.000 0.272 94 E C 0.886 177.567 176.600 0.135 0.000 1.029 94 E CA -0.070 56.442 56.400 0.186 0.000 0.872 94 E CB 1.339 31.105 29.700 0.110 0.000 1.015 94 E HN 0.668 nan 8.360 nan 0.000 0.417 95 E N 1.853 122.140 120.200 0.146 0.000 2.204 95 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 95 E C 1.155 177.821 176.600 0.111 0.000 0.990 95 E CA 0.739 57.240 56.400 0.168 0.000 0.821 95 E CB 0.250 30.073 29.700 0.206 0.000 0.750 95 E HN 0.210 nan 8.360 nan 0.000 0.477 96 K N 0.420 120.861 120.400 0.069 0.000 2.155 96 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 96 K C 1.962 178.532 176.600 -0.050 0.000 1.052 96 K CA 0.892 57.191 56.287 0.020 0.000 0.948 96 K CB -0.298 32.217 32.500 0.025 0.000 0.728 96 K HN 0.068 nan 8.250 nan 0.000 0.448 97 A N 1.448 124.248 122.820 -0.033 0.000 1.898 97 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 97 A C 2.200 179.702 177.584 -0.136 0.000 1.181 97 A CA 1.069 53.067 52.037 -0.064 0.000 0.620 97 A CB -0.529 18.455 19.000 -0.027 0.000 0.819 97 A HN 0.200 nan 8.150 nan 0.000 0.442 98 L N 0.310 121.451 121.223 -0.137 0.000 2.046 98 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 98 L C 2.263 178.796 176.870 -0.561 0.000 1.077 98 L CA 2.684 57.380 54.840 -0.240 0.000 0.747 98 L CB -0.694 41.307 42.059 -0.096 0.000 0.896 98 L HN 0.630 nan 8.230 nan 0.000 0.432 99 E N -0.952 118.859 120.200 -0.649 0.000 2.058 99 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 99 E C 2.067 178.274 176.600 -0.656 0.000 0.997 99 E CA 1.698 57.481 56.400 -1.028 0.000 0.801 99 E CB -0.159 29.278 29.700 -0.439 0.000 0.746 99 E HN 0.703 nan 8.360 nan 0.000 0.450 100 Q N -0.022 119.568 119.800 -0.350 0.000 2.079 100 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 100 Q C 2.233 178.100 176.000 -0.221 0.000 0.974 100 Q CA 1.271 56.938 55.803 -0.227 0.000 0.840 100 Q CB -0.155 28.507 28.738 -0.127 0.000 0.898 100 Q HN 0.356 nan 8.270 nan 0.000 0.430 101 A N 0.552 123.227 122.820 -0.241 0.000 1.877 101 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 101 A C 2.363 179.790 177.584 -0.262 0.000 1.186 101 A CA 1.424 53.345 52.037 -0.193 0.000 0.620 101 A CB -0.777 18.112 19.000 -0.185 0.000 0.822 101 A HN 0.210 nan 8.150 nan 0.000 0.443 102 V N 0.182 119.819 119.914 -0.461 0.000 2.343 102 V HA -0.263 3.857 4.120 -0.002 0.000 0.247 102 V C 2.449 178.331 176.094 -0.353 0.000 1.051 102 V CA 2.340 64.297 62.300 -0.571 0.000 1.036 102 V CB -0.647 30.679 31.823 -0.830 0.000 0.654 102 V HN 0.541 nan 8.190 nan 0.000 0.451 103 K N -0.305 119.893 120.400 -0.337 0.000 2.057 103 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 103 K C 2.124 178.654 176.600 -0.117 0.000 1.050 103 K CA 1.143 57.317 56.287 -0.188 0.000 0.935 103 K CB -0.247 32.146 32.500 -0.177 0.000 0.715 103 K HN 0.344 nan 8.250 nan 0.000 0.439 104 L N 0.596 121.760 121.223 -0.099 0.000 2.056 104 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 104 L C 2.709 179.586 176.870 0.012 0.000 1.078 104 L CA 1.004 55.816 54.840 -0.046 0.000 0.749 104 L CB -0.410 41.702 42.059 0.088 0.000 0.901 104 L HN 0.202 nan 8.230 nan 0.000 0.433 105 S N -0.514 115.219 115.700 0.055 0.000 2.345 105 S HA -0.194 4.275 4.470 -0.002 0.000 0.220 105 S C 2.120 176.754 174.600 0.058 0.000 1.031 105 S CA 2.022 60.286 58.200 0.107 0.000 0.996 105 S CB -0.323 62.903 63.200 0.042 0.000 0.882 105 S HN 0.616 nan 8.310 nan 0.000 0.445 106 T N -1.070 113.493 114.554 0.015 0.000 2.951 106 T HA 0.123 4.472 4.350 -0.002 0.000 0.268 106 T C 1.450 176.158 174.700 0.014 0.000 1.073 106 T CA 1.185 63.310 62.100 0.041 0.000 1.134 106 T CB -0.335 68.570 68.868 0.062 0.000 0.884 106 T HN 0.565 nan 8.240 nan 0.000 0.479 107 E N 0.087 120.270 120.200 -0.029 0.000 2.431 107 E HA 0.220 4.569 4.350 -0.002 0.000 0.200 107 E C 1.955 178.496 176.600 -0.099 0.000 0.995 107 E CA 0.162 56.532 56.400 -0.050 0.000 0.915 107 E CB 0.368 30.035 29.700 -0.056 0.000 0.930 107 E HN 0.513 nan 8.360 nan 0.000 0.496 108 K N -0.784 119.518 120.400 -0.165 0.000 2.606 108 K HA 0.061 4.380 4.320 -0.002 0.000 0.199 108 K C 1.205 177.641 176.600 -0.273 0.000 1.403 108 K CA 0.055 56.161 56.287 -0.301 0.000 1.011 108 K CB 0.254 32.413 32.500 -0.568 0.000 1.623 108 K HN -0.082 nan 8.250 nan 0.000 0.512 109 Y N 1.454 121.756 120.300 0.004 0.000 2.201 109 Y HA 0.083 4.632 4.550 -0.001 0.000 0.292 109 Y C 1.372 177.287 175.900 0.025 0.000 1.119 109 Y CA 0.103 58.212 58.100 0.014 0.000 1.127 109 Y CB -0.462 38.008 38.460 0.016 0.000 1.019 109 Y HN 0.107 nan 8.280 nan 0.000 0.514 110 c N 1.754 120.467 118.600 0.189 0.000 2.662 110 c HA 0.100 4.669 4.570 -0.002 0.000 0.402 110 c C 1.875 176.021 174.090 0.093 0.000 1.397 110 c CA 0.084 56.491 56.329 0.131 0.000 1.575 110 c CB -1.129 41.452 42.510 0.119 0.000 2.406 110 c HN 0.512 nan 8.230 nan 0.000 0.609 111 S N 3.687 119.437 115.700 0.084 0.000 2.383 111 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 111 S C 1.860 176.491 174.600 0.052 0.000 1.026 111 S CA 1.564 59.801 58.200 0.062 0.000 0.981 111 S CB -0.126 63.107 63.200 0.056 0.000 0.818 111 S HN 0.841 nan 8.310 nan 0.000 0.472 112 V N 1.753 121.700 119.914 0.055 0.000 2.295 112 V HA -0.130 3.989 4.120 -0.002 0.000 0.246 112 V C 2.258 178.385 176.094 0.054 0.000 1.049 112 V CA 1.418 63.748 62.300 0.050 0.000 1.024 112 V CB -0.667 31.186 31.823 0.049 0.000 0.648 112 V HN 0.332 nan 8.190 nan 0.000 0.447 113 L N 0.770 122.031 121.223 0.062 0.000 2.083 113 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 113 L C 2.480 179.382 176.870 0.054 0.000 1.083 113 L CA 2.203 57.082 54.840 0.064 0.000 0.752 113 L CB -1.000 41.106 42.059 0.079 0.000 0.899 113 L HN 0.250 nan 8.230 nan 0.000 0.433 114 A N -1.006 121.843 122.820 0.048 0.000 1.940 114 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 114 A C 2.260 179.864 177.584 0.034 0.000 1.176 114 A CA 2.130 54.188 52.037 0.035 0.000 0.631 114 A CB -0.534 18.482 19.000 0.028 0.000 0.814 114 A HN 0.518 nan 8.150 nan 0.000 0.446 115 M N -0.389 119.233 119.600 0.037 0.000 2.319 115 M HA -0.089 4.390 4.480 -0.002 0.000 0.265 115 M C 1.938 178.261 176.300 0.039 0.000 1.068 115 M CA 1.615 56.935 55.300 0.034 0.000 1.118 115 M CB -0.152 32.468 32.600 0.032 0.000 1.395 115 M HN 0.464 nan 8.290 nan 0.000 0.435 116 V N -3.639 116.305 119.914 0.049 0.000 3.471 116 V HA 0.059 4.178 4.120 -0.002 0.000 0.258 116 V C 1.828 177.956 176.094 0.056 0.000 1.192 116 V CA 0.443 62.778 62.300 0.058 0.000 1.116 116 V CB -0.629 31.242 31.823 0.079 0.000 0.792 116 V HN 0.275 nan 8.190 nan 0.000 0.459 117 K N 1.266 121.696 120.400 0.050 0.000 2.127 117 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 117 K C -0.083 176.542 176.600 0.041 0.000 1.047 117 K CA 2.252 58.567 56.287 0.046 0.000 0.927 117 K CB -1.455 31.069 32.500 0.040 0.000 0.716 117 K HN 0.481 nan 8.250 nan 0.000 0.450 118 P HA -0.043 nan 4.420 nan 0.000 0.225 118 P C 0.525 177.845 177.300 0.033 0.000 1.148 118 P CA 1.154 64.272 63.100 0.030 0.000 0.779 118 P CB 0.290 32.005 31.700 0.025 0.000 0.780 119 S N -2.778 112.946 115.700 0.041 0.000 2.539 119 S HA 0.135 4.604 4.470 -0.002 0.000 0.221 119 S C 0.737 175.370 174.600 0.056 0.000 0.987 119 S CA 0.054 58.280 58.200 0.044 0.000 0.929 119 S CB 0.167 63.394 63.200 0.044 0.000 0.832 119 S HN 0.133 nan 8.310 nan 0.000 0.492 120 T N 1.518 116.108 114.554 0.060 0.000 2.864 120 T HA 0.394 4.743 4.350 -0.002 0.000 0.299 120 T C -1.886 172.846 174.700 0.055 0.000 1.166 120 T CA -0.771 61.370 62.100 0.069 0.000 1.007 120 T CB 1.129 70.056 68.868 0.098 0.000 1.219 120 T HN 0.113 nan 8.240 nan 0.000 0.506 121 N N 2.133 120.863 118.700 0.051 0.000 2.457 121 N HA 0.477 5.216 4.740 -0.002 0.000 0.250 121 N C -0.724 174.810 175.510 0.039 0.000 0.982 121 N CA -0.455 52.620 53.050 0.041 0.000 0.941 121 N CB 0.936 39.444 38.487 0.035 0.000 1.120 121 N HN 0.378 nan 8.380 nan 0.000 0.505 122 L N 2.609 123.859 121.223 0.045 0.000 2.312 122 L HA 0.380 4.719 4.340 -0.002 0.000 0.281 122 L C 0.144 177.048 176.870 0.055 0.000 1.070 122 L CA -0.387 54.483 54.840 0.050 0.000 0.805 122 L CB 0.867 42.966 42.059 0.068 0.000 1.174 122 L HN 0.353 nan 8.230 nan 0.000 0.434 123 K N 4.820 125.251 120.400 0.052 0.000 2.575 123 K HA 0.494 4.813 4.320 -0.002 0.000 0.236 123 K C -1.183 175.467 176.600 0.082 0.000 0.976 123 K CA -0.529 55.789 56.287 0.052 0.000 0.985 123 K CB 1.555 34.069 32.500 0.023 0.000 1.198 123 K HN 0.333 nan 8.250 nan 0.000 0.464 124 I N 2.523 123.174 120.570 0.136 0.000 2.359 124 I HA 0.299 4.468 4.170 -0.002 0.000 0.294 124 I C 0.499 176.737 176.117 0.202 0.000 0.987 124 I CA -0.387 61.060 61.300 0.245 0.000 1.225 124 I CB 1.162 39.378 38.000 0.359 0.000 1.366 124 I HN 0.581 nan 8.210 nan 0.000 0.466 125 S N 5.408 121.246 115.700 0.231 0.000 2.588 125 S HA 0.853 5.322 4.470 -0.002 0.000 0.275 125 S C -1.477 173.287 174.600 0.274 0.000 1.130 125 S CA -0.762 57.431 58.200 -0.013 0.000 0.855 125 S CB 2.428 65.569 63.200 -0.098 0.000 1.116 125 S HN 0.672 nan 8.310 nan 0.000 0.472 126 W N 0.267 121.659 121.300 0.153 0.000 3.137 126 W HA 0.856 5.515 4.660 -0.002 0.000 0.324 126 W C -1.369 175.221 176.519 0.118 0.000 1.253 126 W CA -0.747 56.703 57.345 0.175 0.000 1.183 126 W CB 0.525 30.061 29.460 0.126 0.000 1.424 126 W HN 1.053 nan 8.180 nan 0.000 0.566 127 E N 0.115 120.534 120.200 0.365 0.000 2.388 127 E HA 0.613 4.962 4.350 -0.002 0.000 0.280 127 E C -2.117 174.635 176.600 0.253 0.000 1.019 127 E CA -1.175 55.371 56.400 0.244 0.000 0.806 127 E CB 2.233 32.005 29.700 0.119 0.000 1.246 127 E HN 0.376 nan 8.360 nan 0.000 0.443 128 V N 1.408 121.455 119.914 0.221 0.000 2.513 128 V HA 0.396 4.515 4.120 -0.002 0.000 0.299 128 V C -0.365 175.843 176.094 0.191 0.000 1.035 128 V CA -0.768 61.656 62.300 0.207 0.000 0.889 128 V CB 1.640 33.606 31.823 0.239 0.000 0.988 128 V HN 0.664 nan 8.190 nan 0.000 0.440 129 K N 5.235 125.732 120.400 0.161 0.000 2.354 129 K HA 0.169 4.488 4.320 -0.002 0.000 0.257 129 K C -0.377 176.314 176.600 0.153 0.000 1.062 129 K CA -0.530 55.845 56.287 0.147 0.000 0.971 129 K CB 0.512 33.074 32.500 0.104 0.000 1.305 129 K HN 0.796 nan 8.250 nan 0.000 0.449 130 W N 4.571 125.895 121.300 0.040 0.000 2.322 130 W HA 0.070 4.730 4.660 -0.000 0.000 0.328 130 W C -0.830 175.705 176.519 0.027 0.000 1.395 130 W CA 0.615 57.979 57.345 0.032 0.000 1.267 130 W CB 0.527 30.003 29.460 0.027 0.000 1.259 130 W HN 0.651 nan 8.180 nan 0.000 0.560 131 E N 3.433 123.337 120.200 -0.493 0.000 2.352 131 E HA 0.055 4.404 4.350 -0.002 0.000 0.280 131 E C -0.339 176.014 176.600 -0.412 0.000 0.930 131 E CA -0.843 55.390 56.400 -0.279 0.000 0.765 131 E CB 2.256 31.878 29.700 -0.132 0.000 1.219 131 E HN 0.325 nan 8.360 nan 0.000 0.434 132 E N 0.000 120.087 120.200 -0.189 0.000 2.725 132 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 132 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 132 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440