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 2e8f_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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 2.550 122.754 120.200 0.006 0.000 2.392 2 E HA 0.430 4.780 4.350 0.001 0.000 0.264 2 E C -1.293 175.310 176.600 0.005 0.000 1.024 2 E CA -0.238 56.166 56.400 0.006 0.000 0.903 2 E CB 1.103 30.808 29.700 0.008 0.000 0.963 2 E HN 0.478 nan 8.360 nan 0.000 0.432 3 V N 5.159 125.075 119.914 0.004 0.000 2.435 3 V HA 0.349 4.470 4.120 0.001 0.000 0.290 3 V C -0.139 175.957 176.094 0.003 0.000 1.030 3 V CA -0.738 61.564 62.300 0.003 0.000 0.881 3 V CB 1.617 33.441 31.823 0.001 0.000 0.983 3 V HN 0.599 nan 8.190 nan 0.000 0.445 4 K N 3.614 124.015 120.400 0.002 0.000 2.324 4 K HA 0.697 5.018 4.320 0.001 0.000 0.253 4 K C -0.814 175.785 176.600 -0.001 0.000 0.932 4 K CA -0.537 55.752 56.287 0.002 0.000 0.799 4 K CB 2.634 35.136 32.500 0.004 0.000 1.154 4 K HN 0.734 nan 8.250 nan 0.000 0.425 5 E N 1.106 121.305 120.200 -0.001 0.000 2.292 5 E HA 0.444 4.795 4.350 0.001 0.000 0.272 5 E C -1.058 175.539 176.600 -0.004 0.000 0.881 5 E CA -0.975 55.423 56.400 -0.003 0.000 0.754 5 E CB 2.422 32.121 29.700 -0.003 0.000 1.201 5 E HN 0.370 nan 8.360 nan 0.000 0.425 6 V N -0.801 119.109 119.914 -0.007 0.000 3.078 6 V HA 0.673 4.794 4.120 0.001 0.000 0.311 6 V C -1.006 175.082 176.094 -0.010 0.000 1.138 6 V CA -0.804 61.492 62.300 -0.007 0.000 1.007 6 V CB 2.206 34.023 31.823 -0.009 0.000 1.045 6 V HN 0.663 nan 8.190 nan 0.000 0.432 7 E N 2.378 122.576 120.200 -0.003 0.000 2.275 7 E HA 0.675 5.025 4.350 0.001 0.000 0.270 7 E C -1.865 174.743 176.600 0.013 0.000 0.882 7 E CA -0.726 55.674 56.400 -0.000 0.000 0.758 7 E CB 2.570 32.276 29.700 0.008 0.000 1.195 7 E HN 0.541 nan 8.360 nan 0.000 0.419 8 L N 1.851 123.079 121.223 0.007 0.000 2.333 8 L HA 0.516 4.856 4.340 0.001 0.000 0.269 8 L C -0.337 176.621 176.870 0.146 0.000 1.010 8 L CA -0.439 54.435 54.840 0.057 0.000 0.818 8 L CB 1.695 43.712 42.059 -0.069 0.000 1.306 8 L HN 0.589 nan 8.230 nan 0.000 0.430 9 E N 1.195 121.551 120.200 0.260 0.000 2.343 9 E HA 0.411 4.762 4.350 0.001 0.000 0.278 9 E C -1.513 175.229 176.600 0.235 0.000 0.910 9 E CA -0.950 55.596 56.400 0.243 0.000 0.757 9 E CB 1.949 31.715 29.700 0.110 0.000 1.218 9 E HN 0.443 nan 8.360 nan 0.000 0.435 10 L N 3.352 124.630 121.223 0.092 0.000 2.540 10 L HA 0.067 4.408 4.340 0.001 0.000 0.276 10 L C 0.755 177.524 176.870 -0.169 0.000 1.212 10 L CA 1.245 55.910 54.840 -0.292 0.000 0.893 10 L CB 0.925 42.835 42.059 -0.248 0.000 1.138 10 L HN 0.725 nan 8.230 nan 0.000 0.491 11 S N 0.498 116.065 115.700 -0.221 0.000 2.619 11 S HA 0.348 4.819 4.470 0.001 0.000 0.238 11 S C 0.395 174.925 174.600 -0.116 0.000 1.068 11 S CA 0.261 58.392 58.200 -0.114 0.000 0.926 11 S CB 0.072 63.232 63.200 -0.068 0.000 0.864 11 S HN 0.807 nan 8.310 nan 0.000 0.493 12 S N 0.401 116.000 115.700 -0.167 0.000 2.703 12 S HA 0.463 4.933 4.470 0.001 0.000 0.273 12 S C -1.162 173.337 174.600 -0.167 0.000 1.178 12 S CA -0.840 57.284 58.200 -0.127 0.000 0.838 12 S CB 0.823 63.972 63.200 -0.086 0.000 1.178 12 S HN 0.309 nan 8.310 nan 0.000 0.494 13 E N 0.869 121.000 120.200 -0.115 0.000 2.729 13 E HA 0.286 4.636 4.350 0.001 0.000 0.246 13 E C 0.909 177.432 176.600 -0.129 0.000 0.984 13 E CA 0.779 57.115 56.400 -0.107 0.000 0.951 13 E CB -0.224 29.439 29.700 -0.062 0.000 0.914 13 E HN 1.792 nan 8.360 nan 0.000 0.509 14 A N 3.415 126.134 122.820 -0.168 0.000 2.748 14 A HA -0.203 4.117 4.320 0.001 0.000 0.297 14 A C -0.101 177.376 177.584 -0.178 0.000 1.508 14 A CA 1.583 53.536 52.037 -0.139 0.000 0.799 14 A CB -1.968 17.023 19.000 -0.016 0.000 1.011 14 A HN 0.543 nan 8.150 nan 0.000 0.500 15 T N -0.944 113.363 114.554 -0.413 0.000 2.912 15 T HA 0.714 5.064 4.350 0.001 0.000 0.299 15 T C -0.673 173.674 174.700 -0.588 0.000 1.052 15 T CA -0.335 61.596 62.100 -0.282 0.000 0.996 15 T CB 1.325 70.115 68.868 -0.130 0.000 1.070 15 T HN 0.444 nan 8.240 nan 0.000 0.465 16 F N 1.159 121.109 119.950 0.001 0.000 2.540 16 F HA 0.549 5.077 4.527 0.001 0.000 0.317 16 F C -0.204 175.596 175.800 0.001 0.000 1.104 16 F CA -1.146 56.855 58.000 0.001 0.000 0.913 16 F CB 1.350 40.351 39.000 0.001 0.000 1.170 16 F HN 0.246 nan 8.300 nan 0.000 0.450 17 L N 2.836 124.153 121.223 0.156 0.000 2.278 17 L HA 0.372 4.713 4.340 0.001 0.000 0.287 17 L C -0.388 176.551 176.870 0.115 0.000 1.072 17 L CA -0.081 54.817 54.840 0.097 0.000 0.819 17 L CB 0.708 42.799 42.059 0.054 0.000 1.176 17 L HN 0.622 nan 8.230 nan 0.000 0.435 18 S N 4.079 119.831 115.700 0.087 0.000 2.438 18 S HA 0.288 4.759 4.470 0.001 0.000 0.316 18 S C -0.326 174.296 174.600 0.037 0.000 1.084 18 S CA -0.735 57.501 58.200 0.061 0.000 1.107 18 S CB 1.324 64.555 63.200 0.051 0.000 0.981 18 S HN 0.425 nan 8.310 nan 0.000 0.466 19 K N 2.928 123.345 120.400 0.029 0.000 2.276 19 K HA 0.372 4.693 4.320 0.001 0.000 0.285 19 K C 0.221 176.828 176.600 0.012 0.000 1.062 19 K CA -0.149 56.150 56.287 0.019 0.000 0.918 19 K CB 0.374 32.885 32.500 0.018 0.000 1.055 19 K HN 0.761 nan 8.250 nan 0.000 0.477 20 T N -0.351 114.208 114.554 0.009 0.000 2.807 20 T HA 0.212 4.563 4.350 0.001 0.000 0.277 20 T C 0.984 175.686 174.700 0.004 0.000 1.006 20 T CA -0.722 61.381 62.100 0.006 0.000 1.006 20 T CB 1.371 70.242 68.868 0.005 0.000 1.274 20 T HN 0.341 nan 8.240 nan 0.000 0.569 21 S N 0.087 115.789 115.700 0.003 0.000 2.419 21 S HA -0.027 4.444 4.470 0.001 0.000 0.233 21 S C 1.819 176.419 174.600 0.000 0.000 1.016 21 S CA 1.449 59.650 58.200 0.001 0.000 0.974 21 S CB -0.832 62.368 63.200 0.001 0.000 0.786 21 S HN 0.729 nan 8.310 nan 0.000 0.492 22 I N -2.537 118.033 120.570 -0.000 0.000 3.941 22 I HA 0.510 4.681 4.170 0.001 0.000 0.321 22 I C 0.861 176.978 176.117 -0.000 0.000 1.284 22 I CA 0.130 61.429 61.300 -0.002 0.000 1.226 22 I CB 0.280 38.277 38.000 -0.005 0.000 1.045 22 I HN 0.235 nan 8.210 nan 0.000 0.420 23 G N 0.917 109.718 108.800 0.003 0.000 2.351 23 G HA2 0.192 4.152 3.960 0.001 0.000 0.279 23 G HA3 0.192 4.152 3.960 0.001 0.000 0.279 23 G C -1.853 173.053 174.900 0.009 0.000 1.297 23 G CA -0.797 44.306 45.100 0.005 0.000 0.886 23 G HN 0.244 nan 8.290 nan 0.000 0.493 24 E N 0.108 120.314 120.200 0.011 0.000 2.199 24 E HA 0.612 4.963 4.350 0.001 0.000 0.269 24 E C -0.299 176.312 176.600 0.018 0.000 0.899 24 E CA -0.907 55.503 56.400 0.017 0.000 0.772 24 E CB 2.536 32.248 29.700 0.020 0.000 1.155 24 E HN 0.685 nan 8.360 nan 0.000 0.408 25 I N -1.069 119.517 120.570 0.025 0.000 2.934 25 I HA 0.489 4.660 4.170 0.001 0.000 0.306 25 I C -0.224 175.917 176.117 0.040 0.000 1.110 25 I CA -0.949 60.367 61.300 0.026 0.000 1.019 25 I CB 1.345 39.359 38.000 0.023 0.000 1.227 25 I HN 0.443 nan 8.210 nan 0.000 0.434 26 T N 1.488 116.065 114.554 0.038 0.000 2.767 26 T HA 0.849 5.200 4.350 0.001 0.000 0.288 26 T C -0.138 174.600 174.700 0.063 0.000 0.963 26 T CA -0.508 61.622 62.100 0.051 0.000 1.019 26 T CB 1.138 70.023 68.868 0.028 0.000 0.923 26 T HN 1.121 nan 8.240 nan 0.000 0.468 27 A N 2.448 125.330 122.820 0.103 0.000 2.356 27 A HA 1.026 5.347 4.320 0.001 0.000 0.310 27 A C 0.493 178.176 177.584 0.165 0.000 1.075 27 A CA -0.158 51.944 52.037 0.109 0.000 0.746 27 A CB 1.200 20.257 19.000 0.095 0.000 1.221 27 A HN 1.893 nan 8.150 nan 0.000 0.443 28 G N 0.672 109.545 108.800 0.121 0.000 2.302 28 G HA2 0.128 4.088 3.960 0.001 0.000 0.264 28 G HA3 0.128 4.088 3.960 0.001 0.000 0.264 28 G C 0.487 175.430 174.900 0.071 0.000 1.335 28 G CA 0.224 45.404 45.100 0.134 0.000 0.982 28 G HN 0.755 nan 8.290 nan 0.000 0.473 29 E N 0.020 120.252 120.200 0.053 0.000 2.097 29 E HA -0.093 4.257 4.350 0.001 0.000 0.196 29 E C 1.733 178.341 176.600 0.014 0.000 1.000 29 E CA 1.666 58.083 56.400 0.028 0.000 0.804 29 E CB -0.109 29.599 29.700 0.013 0.000 0.740 29 E HN 0.376 nan 8.360 nan 0.000 0.454 30 K N -0.832 119.569 120.400 0.001 0.000 2.399 30 K HA 0.215 4.535 4.320 0.001 0.000 0.204 30 K C 0.262 176.864 176.600 0.005 0.000 1.023 30 K CA 0.027 56.312 56.287 -0.003 0.000 1.127 30 K CB 1.619 34.108 32.500 -0.020 0.000 0.856 30 K HN 0.090 nan 8.250 nan 0.000 0.514 31 G N 0.459 109.270 108.800 0.019 0.000 3.247 31 G HA2 0.396 4.357 3.960 0.001 0.000 0.199 31 G HA3 0.396 4.357 3.960 0.001 0.000 0.199 31 G C -0.956 173.964 174.900 0.033 0.000 1.172 31 G CA -0.871 44.244 45.100 0.026 0.000 0.844 31 G HN 0.011 nan 8.290 nan 0.000 0.619 32 L N 1.981 123.227 121.223 0.039 0.000 2.455 32 L HA 0.122 4.463 4.340 0.001 0.000 0.272 32 L C 0.899 177.797 176.870 0.047 0.000 1.174 32 L CA -0.412 54.451 54.840 0.038 0.000 0.869 32 L CB 0.398 42.479 42.059 0.036 0.000 1.130 32 L HN 0.482 nan 8.230 nan 0.000 0.474 33 N N 5.055 123.782 118.700 0.045 0.000 2.447 33 N HA 0.014 4.754 4.740 0.001 0.000 0.263 33 N C -1.862 173.679 175.510 0.052 0.000 1.226 33 N CA -1.128 51.951 53.050 0.049 0.000 0.906 33 N CB 1.474 39.990 38.487 0.049 0.000 1.060 33 N HN 0.310 nan 8.380 nan 0.000 0.468 34 P HA -0.137 nan 4.420 nan 0.000 0.216 34 P C 1.628 178.956 177.300 0.046 0.000 1.153 34 P CA 1.308 64.433 63.100 0.041 0.000 0.858 34 P CB 0.203 31.921 31.700 0.029 0.000 0.789 35 M N -1.052 118.573 119.600 0.042 0.000 2.319 35 M HA -0.106 4.375 4.480 0.001 0.000 0.265 35 M C 1.831 178.244 176.300 0.188 0.000 1.068 35 M CA 1.593 56.935 55.300 0.070 0.000 1.118 35 M CB -1.205 31.370 32.600 -0.042 0.000 1.395 35 M HN 0.091 nan 8.290 nan 0.000 0.435 36 E N 0.095 120.374 120.200 0.131 0.000 2.107 36 E HA -0.095 4.256 4.350 0.001 0.000 0.191 36 E C 2.108 178.757 176.600 0.082 0.000 0.982 36 E CA 0.728 57.196 56.400 0.113 0.000 0.809 36 E CB -0.015 29.730 29.700 0.075 0.000 0.756 36 E HN 0.435 nan 8.360 nan 0.000 0.459 37 L N 0.750 122.014 121.223 0.069 0.000 2.131 37 L HA -0.175 4.165 4.340 0.001 0.000 0.210 37 L C 2.473 179.377 176.870 0.057 0.000 1.092 37 L CA 0.303 55.172 54.840 0.050 0.000 0.759 37 L CB -0.213 41.871 42.059 0.041 0.000 0.903 37 L HN 0.213 nan 8.230 nan 0.000 0.435 38 L N -0.137 121.139 121.223 0.089 0.000 2.046 38 L HA -0.196 4.145 4.340 0.001 0.000 0.208 38 L C 2.261 179.184 176.870 0.088 0.000 1.077 38 L CA 1.733 56.635 54.840 0.103 0.000 0.747 38 L CB -0.399 41.759 42.059 0.165 0.000 0.896 38 L HN 0.106 nan 8.230 nan 0.000 0.432 39 L N -1.616 119.660 121.223 0.089 0.000 2.083 39 L HA -0.184 4.157 4.340 0.001 0.000 0.209 39 L C 2.419 179.283 176.870 -0.009 0.000 1.083 39 L CA 0.864 55.708 54.840 0.005 0.000 0.752 39 L CB -0.616 41.420 42.059 -0.039 0.000 0.899 39 L HN 0.137 nan 8.230 nan 0.000 0.433 40 V N -0.991 118.927 119.914 0.006 0.000 2.427 40 V HA -0.237 3.884 4.120 0.001 0.000 0.248 40 V C 2.543 178.635 176.094 -0.003 0.000 1.051 40 V CA 1.855 64.150 62.300 -0.009 0.000 1.048 40 V CB -0.190 31.632 31.823 -0.003 0.000 0.666 40 V HN 0.376 nan 8.190 nan 0.000 0.456 41 S N 0.049 115.757 115.700 0.014 0.000 2.356 41 S HA -0.120 4.351 4.470 0.001 0.000 0.223 41 S C 1.887 176.500 174.600 0.021 0.000 1.032 41 S CA 1.671 59.882 58.200 0.019 0.000 1.005 41 S CB -0.307 62.910 63.200 0.028 0.000 0.867 41 S HN 0.497 nan 8.310 nan 0.000 0.449 42 I N 1.461 122.045 120.570 0.023 0.000 2.142 42 I HA -0.153 4.018 4.170 0.001 0.000 0.240 42 I C 2.766 178.895 176.117 0.019 0.000 1.078 42 I CA 1.288 62.604 61.300 0.027 0.000 1.343 42 I CB -0.980 37.030 38.000 0.017 0.000 1.046 42 I HN 0.380 nan 8.210 nan 0.000 0.405 43 G N 0.589 109.379 108.800 -0.017 0.000 2.446 43 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 43 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 43 G C 1.808 176.702 174.900 -0.009 0.000 1.168 43 G CA 1.232 46.306 45.100 -0.042 0.000 0.771 43 G HN 0.514 nan 8.290 nan 0.000 0.551 44 S N -0.451 115.242 115.700 -0.011 0.000 2.368 44 S HA -0.177 4.294 4.470 0.001 0.000 0.224 44 S C 2.401 177.011 174.600 0.017 0.000 1.029 44 S CA 1.287 59.481 58.200 -0.009 0.000 0.988 44 S CB -1.026 62.162 63.200 -0.020 0.000 0.838 44 S HN 0.418 nan 8.310 nan 0.000 0.462 45 C N 1.514 120.833 119.300 0.033 0.000 2.413 45 C HA -0.030 4.431 4.460 0.001 0.000 0.276 45 C C 3.184 178.220 174.990 0.077 0.000 1.236 45 C CA 1.451 60.500 59.018 0.052 0.000 1.735 45 C CB -1.521 26.252 27.740 0.056 0.000 2.031 45 C HN 0.695 nan 8.230 nan 0.000 0.474 46 S N -0.131 115.630 115.700 0.101 0.000 2.383 46 S HA 0.013 4.484 4.470 0.001 0.000 0.227 46 S C 1.993 176.683 174.600 0.151 0.000 1.026 46 S CA 1.849 60.140 58.200 0.151 0.000 0.981 46 S CB -0.678 62.671 63.200 0.247 0.000 0.818 46 S HN 0.790 nan 8.310 nan 0.000 0.472 47 G N 0.903 109.782 108.800 0.132 0.000 2.442 47 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 47 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 47 G C 1.459 176.390 174.900 0.051 0.000 1.141 47 G CA 1.151 46.313 45.100 0.103 0.000 0.763 47 G HN 0.470 nan 8.290 nan 0.000 0.554 48 V N 1.284 121.213 119.914 0.025 0.000 2.343 48 V HA -0.156 3.964 4.120 0.001 0.000 0.247 48 V C 2.592 178.721 176.094 0.059 0.000 1.051 48 V CA 2.138 64.435 62.300 -0.005 0.000 1.036 48 V CB -0.359 31.488 31.823 0.040 0.000 0.654 48 V HN 0.300 nan 8.190 nan 0.000 0.451 49 D N 0.177 120.624 120.400 0.078 0.000 2.084 49 D HA -0.138 4.503 4.640 0.001 0.000 0.194 49 D C 2.223 178.529 176.300 0.009 0.000 0.990 49 D CA 1.496 55.524 54.000 0.046 0.000 0.826 49 D CB -0.479 40.350 40.800 0.049 0.000 0.971 49 D HN 0.318 nan 8.370 nan 0.000 0.453 50 V N 0.808 120.721 119.914 -0.002 0.000 2.332 50 V HA -0.285 3.836 4.120 0.001 0.000 0.248 50 V C 2.255 178.325 176.094 -0.040 0.000 1.055 50 V CA 1.523 63.790 62.300 -0.054 0.000 1.038 50 V CB -0.711 31.073 31.823 -0.064 0.000 0.651 50 V HN 0.185 nan 8.190 nan 0.000 0.450 51 Y N 0.533 120.750 120.300 -0.138 0.000 2.097 51 Y HA -0.280 4.273 4.550 0.005 0.000 0.282 51 Y C 2.791 178.576 175.900 -0.192 0.000 1.152 51 Y CA 2.233 60.215 58.100 -0.196 0.000 1.136 51 Y CB -0.404 37.873 38.460 -0.305 0.000 0.975 51 Y HN 0.331 nan 8.280 nan 0.000 0.498 52 H N -0.141 118.960 119.070 0.051 0.000 2.353 52 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 52 H C 2.476 177.710 175.328 -0.157 0.000 1.090 52 H CA 2.014 58.026 56.048 -0.059 0.000 1.327 52 H CB -0.459 29.289 29.762 -0.023 0.000 1.383 52 H HN 0.428 nan 8.280 nan 0.000 0.508 53 I N 0.480 121.028 120.570 -0.036 0.000 2.202 53 I HA -0.249 3.922 4.170 0.001 0.000 0.242 53 I C 2.504 178.550 176.117 -0.118 0.000 1.091 53 I CA 0.815 62.062 61.300 -0.089 0.000 1.368 53 I CB -0.279 37.662 38.000 -0.098 0.000 1.058 53 I HN 0.107 nan 8.210 nan 0.000 0.410 54 L N 0.648 121.776 121.223 -0.158 0.000 2.079 54 L HA -0.255 4.086 4.340 0.001 0.000 0.210 54 L C 2.637 179.388 176.870 -0.198 0.000 1.081 54 L CA 1.520 56.254 54.840 -0.176 0.000 0.752 54 L CB -0.534 41.405 42.059 -0.201 0.000 0.896 54 L HN 0.259 nan 8.230 nan 0.000 0.433 55 K N 0.619 120.857 120.400 -0.270 0.000 2.057 55 K HA -0.227 4.093 4.320 0.001 0.000 0.206 55 K C 2.236 178.758 176.600 -0.130 0.000 1.050 55 K CA 1.355 57.496 56.287 -0.245 0.000 0.935 55 K CB 0.028 32.337 32.500 -0.318 0.000 0.715 55 K HN 0.060 nan 8.250 nan 0.000 0.439 56 K N 0.803 121.143 120.400 -0.099 0.000 2.147 56 K HA -0.104 4.217 4.320 0.001 0.000 0.205 56 K C 1.009 177.572 176.600 -0.061 0.000 1.049 56 K CA 1.280 57.527 56.287 -0.067 0.000 0.936 56 K CB 0.171 32.634 32.500 -0.061 0.000 0.722 56 K HN 0.025 nan 8.250 nan 0.000 0.446 57 K N 0.707 121.064 120.400 -0.072 0.000 2.504 57 K HA 0.083 4.403 4.320 0.001 0.000 0.199 57 K C -0.437 176.133 176.600 -0.050 0.000 1.028 57 K CA -0.068 56.186 56.287 -0.055 0.000 1.164 57 K CB 0.422 32.888 32.500 -0.058 0.000 0.877 57 K HN 0.098 nan 8.250 nan 0.000 0.508 58 R N -0.096 120.368 120.500 -0.059 0.000 3.770 58 R HA -0.148 4.192 4.340 0.001 0.000 0.305 58 R C -0.585 175.680 176.300 -0.058 0.000 1.184 58 R CA 0.752 56.821 56.100 -0.051 0.000 0.823 58 R CB -2.390 27.895 30.300 -0.026 0.000 1.285 58 R HN 0.316 nan 8.270 nan 0.000 0.499 59 Q N 1.118 120.865 119.800 -0.087 0.000 2.259 59 Q HA 0.286 4.627 4.340 0.001 0.000 0.246 59 Q C 0.154 176.072 176.000 -0.136 0.000 0.920 59 Q CA -0.051 55.691 55.803 -0.102 0.000 0.895 59 Q CB 0.837 29.509 28.738 -0.111 0.000 1.220 59 Q HN 0.199 nan 8.270 nan 0.000 0.439 60 E N 1.128 121.234 120.200 -0.156 0.000 2.014 60 E HA 0.274 4.624 4.350 0.001 0.000 0.275 60 E C -0.806 175.683 176.600 -0.184 0.000 0.997 60 E CA -0.316 55.988 56.400 -0.160 0.000 0.804 60 E CB 1.028 30.631 29.700 -0.162 0.000 1.090 60 E HN 0.172 nan 8.360 nan 0.000 0.401 61 V N 4.478 124.300 119.914 -0.153 0.000 2.385 61 V HA 0.061 4.182 4.120 0.001 0.000 0.269 61 V C 1.232 177.283 176.094 -0.071 0.000 1.043 61 V CA -0.120 62.108 62.300 -0.121 0.000 0.906 61 V CB 1.235 32.985 31.823 -0.122 0.000 0.995 61 V HN 0.662 nan 8.190 nan 0.000 0.467 62 K N 2.809 123.164 120.400 -0.076 0.000 2.202 62 K HA 0.109 4.429 4.320 0.001 0.000 0.201 62 K C 0.182 176.774 176.600 -0.014 0.000 1.051 62 K CA 0.759 57.017 56.287 -0.048 0.000 0.977 62 K CB 0.446 32.906 32.500 -0.067 0.000 0.792 62 K HN 0.772 nan 8.250 nan 0.000 0.469 63 D N -1.067 119.328 120.400 -0.009 0.000 2.683 63 D HA 0.341 4.982 4.640 0.001 0.000 0.246 63 D C -1.778 174.536 176.300 0.024 0.000 1.238 63 D CA -0.545 53.462 54.000 0.012 0.000 0.759 63 D CB 1.402 42.206 40.800 0.007 0.000 1.349 63 D HN 0.050 nan 8.370 nan 0.000 0.426 64 I N 1.813 122.399 120.570 0.028 0.000 2.512 64 I HA 0.337 4.508 4.170 0.001 0.000 0.287 64 I C -0.501 175.607 176.117 -0.014 0.000 1.069 64 I CA -0.672 60.652 61.300 0.039 0.000 1.056 64 I CB 1.877 39.920 38.000 0.072 0.000 1.229 64 I HN 0.050 nan 8.210 nan 0.000 0.429 65 K N 7.152 127.537 120.400 -0.025 0.000 2.270 65 K HA 0.743 5.063 4.320 0.001 0.000 0.255 65 K C -1.101 175.308 176.600 -0.317 0.000 0.936 65 K CA -0.627 55.532 56.287 -0.214 0.000 0.809 65 K CB 2.706 35.119 32.500 -0.145 0.000 1.131 65 K HN 0.460 nan 8.250 nan 0.000 0.427 66 I N 3.222 123.455 120.570 -0.561 0.000 2.466 66 I HA 0.366 4.537 4.170 0.001 0.000 0.289 66 I C -1.083 174.608 176.117 -0.710 0.000 1.026 66 I CA -0.842 60.158 61.300 -0.500 0.000 1.078 66 I CB 1.128 38.922 38.000 -0.344 0.000 1.249 66 I HN 0.393 nan 8.210 nan 0.000 0.429 67 F N 6.556 126.418 119.950 -0.147 0.000 2.426 67 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 67 F C -0.483 175.232 175.800 -0.143 0.000 1.124 67 F CA -0.693 57.240 58.000 -0.111 0.000 1.008 67 F CB 1.442 40.398 39.000 -0.073 0.000 1.139 67 F HN 0.132 nan 8.300 nan 0.000 0.452 68 L N 3.915 125.139 121.223 0.002 0.000 2.341 68 L HA 0.548 4.888 4.340 0.001 0.000 0.278 68 L C -0.476 176.359 176.870 -0.060 0.000 1.005 68 L CA -0.560 54.241 54.840 -0.066 0.000 0.818 68 L CB 1.972 43.959 42.059 -0.119 0.000 1.259 68 L HN 0.504 nan 8.230 nan 0.000 0.418 69 K N 1.704 122.050 120.400 -0.089 0.000 2.463 69 K HA 0.791 5.111 4.320 0.001 0.000 0.255 69 K C -0.743 175.746 176.600 -0.185 0.000 0.942 69 K CA -0.493 55.737 56.287 -0.095 0.000 0.814 69 K CB 1.839 34.313 32.500 -0.043 0.000 1.122 69 K HN 0.758 nan 8.250 nan 0.000 0.425 70 G N 3.365 112.007 108.800 -0.263 0.000 2.461 70 G HA2 0.402 4.363 3.960 0.001 0.000 0.323 70 G HA3 0.402 4.363 3.960 0.001 0.000 0.323 70 G C -1.297 173.610 174.900 0.012 0.000 1.229 70 G CA -0.668 44.176 45.100 -0.428 0.000 0.941 70 G HN 0.505 nan 8.290 nan 0.000 0.477 71 K N 1.987 122.460 120.400 0.122 0.000 2.307 71 K HA 0.364 4.685 4.320 0.001 0.000 0.263 71 K C -0.067 176.673 176.600 0.234 0.000 0.973 71 K CA -0.571 55.810 56.287 0.157 0.000 0.846 71 K CB 2.394 34.938 32.500 0.073 0.000 1.100 71 K HN 0.448 nan 8.250 nan 0.000 0.438 72 R N 1.735 122.341 120.500 0.176 0.000 2.457 72 R HA 0.273 4.613 4.340 0.001 0.000 0.284 72 R C 0.249 176.556 176.300 0.012 0.000 1.024 72 R CA -0.883 55.256 56.100 0.065 0.000 1.025 72 R CB 1.126 31.407 30.300 -0.033 0.000 1.063 72 R HN 0.403 nan 8.270 nan 0.000 0.493 73 R N 1.561 122.050 120.500 -0.018 0.000 2.694 73 R HA -0.062 4.278 4.340 0.001 0.000 0.268 73 R C 0.277 176.535 176.300 -0.069 0.000 1.061 73 R CA 0.360 56.441 56.100 -0.031 0.000 1.133 73 R CB 0.625 30.905 30.300 -0.034 0.000 1.020 73 R HN 0.722 nan 8.270 nan 0.000 0.475 74 E N 1.563 121.722 120.200 -0.068 0.000 2.230 74 E HA -0.081 4.269 4.350 0.001 0.000 0.192 74 E C -0.116 176.383 176.600 -0.169 0.000 0.987 74 E CA 0.785 57.126 56.400 -0.098 0.000 0.841 74 E CB 0.239 29.903 29.700 -0.060 0.000 0.783 74 E HN 0.487 nan 8.360 nan 0.000 0.481 75 K N 0.352 120.665 120.400 -0.145 0.000 2.123 75 K HA 0.324 4.645 4.320 0.001 0.000 0.248 75 K C -0.888 175.590 176.600 -0.203 0.000 0.969 75 K CA -0.702 55.479 56.287 -0.177 0.000 0.882 75 K CB 0.909 33.375 32.500 -0.057 0.000 1.080 75 K HN -0.142 nan 8.250 nan 0.000 0.441 76 H N 1.134 120.196 119.070 -0.013 0.000 2.764 76 H HA 0.156 4.713 4.556 0.001 0.000 0.341 76 H C -1.891 173.428 175.328 -0.016 0.000 1.072 76 H CA -1.039 54.998 56.048 -0.018 0.000 1.444 76 H CB 0.216 29.969 29.762 -0.016 0.000 1.458 76 H HN 0.526 nan 8.280 nan 0.000 0.572 77 P HA 0.098 nan 4.420 nan 0.000 0.280 77 P C -0.751 176.543 177.300 -0.009 0.000 1.244 77 P CA -0.664 62.484 63.100 0.080 0.000 0.784 77 P CB 1.064 32.786 31.700 0.037 0.000 0.913 78 K N 3.432 123.804 120.400 -0.046 0.000 2.715 78 K HA 0.151 4.472 4.320 0.001 0.000 0.248 78 K C 0.981 177.490 176.600 -0.151 0.000 1.276 78 K CA -0.225 55.992 56.287 -0.117 0.000 1.209 78 K CB -0.792 31.620 32.500 -0.147 0.000 1.509 78 K HN 0.539 nan 8.250 nan 0.000 0.261 79 I N -2.332 118.169 120.570 -0.115 0.000 3.194 79 I HA 0.041 4.211 4.170 0.001 0.000 0.283 79 I C -0.141 175.902 176.117 -0.122 0.000 1.199 79 I CA -0.642 60.571 61.300 -0.145 0.000 1.328 79 I CB 0.253 38.227 38.000 -0.044 0.000 1.404 79 I HN 0.051 nan 8.210 nan 0.000 0.618 80 Y N 2.218 122.523 120.300 0.008 0.000 2.480 80 Y HA 0.160 4.711 4.550 0.002 0.000 0.341 80 Y C 1.306 177.211 175.900 0.008 0.000 1.031 80 Y CA -0.179 57.925 58.100 0.007 0.000 1.295 80 Y CB 0.366 38.833 38.460 0.011 0.000 1.162 80 Y HN 0.574 nan 8.280 nan 0.000 0.523 81 E N 1.953 122.249 120.200 0.160 0.000 2.299 81 E HA -0.079 4.272 4.350 0.001 0.000 0.193 81 E C 0.164 176.816 176.600 0.086 0.000 0.998 81 E CA 0.546 57.002 56.400 0.092 0.000 0.851 81 E CB 0.612 30.347 29.700 0.059 0.000 0.795 81 E HN 0.650 nan 8.360 nan 0.000 0.492 82 E N 0.503 120.763 120.200 0.100 0.000 2.343 82 E HA 0.397 4.747 4.350 0.001 0.000 0.278 82 E C -1.571 175.026 176.600 -0.006 0.000 0.910 82 E CA -0.392 56.037 56.400 0.047 0.000 0.757 82 E CB 1.689 31.407 29.700 0.031 0.000 1.218 82 E HN -0.082 nan 8.360 nan 0.000 0.435 83 I N 3.148 123.695 120.570 -0.038 0.000 2.500 83 I HA 0.274 4.445 4.170 0.001 0.000 0.286 83 I C -0.730 175.349 176.117 -0.064 0.000 1.063 83 I CA -0.608 60.620 61.300 -0.121 0.000 1.062 83 I CB 2.038 39.956 38.000 -0.137 0.000 1.223 83 I HN 0.443 nan 8.210 nan 0.000 0.435 84 E N 6.925 127.082 120.200 -0.072 0.000 2.175 84 E HA 0.616 4.967 4.350 0.001 0.000 0.278 84 E C -0.980 175.594 176.600 -0.042 0.000 0.969 84 E CA -0.581 55.800 56.400 -0.032 0.000 0.796 84 E CB 2.559 32.243 29.700 -0.025 0.000 1.104 84 E HN 0.433 nan 8.360 nan 0.000 0.395 85 I N 3.090 123.649 120.570 -0.018 0.000 2.447 85 I HA 0.301 4.472 4.170 0.001 0.000 0.287 85 I C -0.401 175.684 176.117 -0.054 0.000 1.023 85 I CA -0.692 60.550 61.300 -0.096 0.000 1.083 85 I CB 1.649 39.566 38.000 -0.138 0.000 1.245 85 I HN 0.236 nan 8.210 nan 0.000 0.434 86 K N 6.439 126.802 120.400 -0.062 0.000 2.358 86 K HA 0.497 4.818 4.320 0.001 0.000 0.260 86 K C -1.790 174.852 176.600 0.069 0.000 0.956 86 K CA -0.538 55.808 56.287 0.098 0.000 0.834 86 K CB 1.243 33.839 32.500 0.160 0.000 1.102 86 K HN 0.388 nan 8.250 nan 0.000 0.431 87 Y N 2.206 122.655 120.300 0.249 0.000 2.341 87 Y HA 0.379 4.933 4.550 0.008 0.000 0.337 87 Y C -0.285 175.756 175.900 0.236 0.000 1.014 87 Y CA -0.858 57.366 58.100 0.207 0.000 1.111 87 Y CB 1.926 40.499 38.460 0.188 0.000 1.194 87 Y HN 0.111 nan 8.280 nan 0.000 0.462 88 V N 3.495 123.607 119.914 0.329 0.000 2.407 88 V HA 0.705 4.826 4.120 0.001 0.000 0.291 88 V C -0.283 175.922 176.094 0.186 0.000 1.018 88 V CA -0.954 61.507 62.300 0.268 0.000 0.842 88 V CB 1.236 33.236 31.823 0.295 0.000 0.996 88 V HN 0.882 nan 8.190 nan 0.000 0.426 89 A N 5.072 127.987 122.820 0.158 0.000 2.305 89 A HA 0.864 5.185 4.320 0.001 0.000 0.322 89 A C -0.620 176.993 177.584 0.049 0.000 1.187 89 A CA -0.478 51.609 52.037 0.083 0.000 0.825 89 A CB 1.280 20.312 19.000 0.054 0.000 1.164 89 A HN 0.670 nan 8.150 nan 0.000 0.498 90 V N 2.130 122.047 119.914 0.006 0.000 2.495 90 V HA 0.849 4.970 4.120 0.001 0.000 0.298 90 V C 0.735 176.760 176.094 -0.115 0.000 1.031 90 V CA 0.718 63.000 62.300 -0.030 0.000 0.871 90 V CB 0.736 32.558 31.823 -0.002 0.000 0.988 90 V HN 1.916 nan 8.190 nan 0.000 0.432 91 G N 4.542 113.210 108.800 -0.219 0.000 2.250 91 G HA2 -0.016 3.945 3.960 0.001 0.000 0.252 91 G HA3 -0.016 3.945 3.960 0.001 0.000 0.252 91 G C -0.812 173.623 174.900 -0.775 0.000 1.325 91 G CA -0.856 44.026 45.100 -0.364 0.000 1.091 91 G HN 0.530 nan 8.290 nan 0.000 0.476 92 K N 0.783 120.678 120.400 -0.841 0.000 2.222 92 K HA 0.517 4.837 4.320 0.001 0.000 0.243 92 K C -0.602 175.514 176.600 -0.807 0.000 1.160 92 K CA -0.100 55.303 56.287 -1.473 0.000 1.090 92 K CB 1.054 33.100 32.500 -0.756 0.000 1.694 92 K HN 0.340 nan 8.250 nan 0.000 0.361 93 V N 2.098 121.651 119.914 -0.602 0.000 2.487 93 V HA 0.166 4.287 4.120 0.001 0.000 0.298 93 V C -0.057 176.139 176.094 0.170 0.000 1.028 93 V CA -1.038 61.188 62.300 -0.124 0.000 0.860 93 V CB 1.724 33.492 31.823 -0.092 0.000 0.991 93 V HN 0.527 nan 8.190 nan 0.000 0.427 94 E N 3.019 123.346 120.200 0.212 0.000 2.313 94 E HA 0.143 4.494 4.350 0.001 0.000 0.276 94 E C 0.728 177.423 176.600 0.158 0.000 1.031 94 E CA -0.339 56.207 56.400 0.244 0.000 0.857 94 E CB 1.394 31.202 29.700 0.179 0.000 1.040 94 E HN 0.655 nan 8.360 nan 0.000 0.408 95 E N 4.122 124.432 120.200 0.183 0.000 2.130 95 E HA -0.269 4.082 4.350 0.001 0.000 0.196 95 E C 1.496 178.183 176.600 0.145 0.000 0.998 95 E CA 1.679 58.200 56.400 0.200 0.000 0.806 95 E CB 0.144 29.977 29.700 0.222 0.000 0.738 95 E HN 0.570 nan 8.360 nan 0.000 0.459 96 K N -0.223 120.237 120.400 0.100 0.000 2.097 96 K HA 0.001 4.322 4.320 0.001 0.000 0.205 96 K C 2.178 178.764 176.600 -0.023 0.000 1.050 96 K CA 1.330 57.645 56.287 0.048 0.000 0.938 96 K CB -0.304 32.223 32.500 0.045 0.000 0.718 96 K HN 0.047 nan 8.250 nan 0.000 0.442 97 A N 1.725 124.537 122.820 -0.014 0.000 1.898 97 A HA -0.066 4.255 4.320 0.001 0.000 0.216 97 A C 2.185 179.693 177.584 -0.126 0.000 1.181 97 A CA 1.138 53.141 52.037 -0.056 0.000 0.620 97 A CB -0.568 18.414 19.000 -0.029 0.000 0.819 97 A HN 0.316 nan 8.150 nan 0.000 0.442 98 L N 0.316 121.467 121.223 -0.120 0.000 2.046 98 L HA -0.150 4.190 4.340 0.001 0.000 0.208 98 L C 2.298 178.864 176.870 -0.507 0.000 1.077 98 L CA 2.722 57.432 54.840 -0.218 0.000 0.747 98 L CB -0.704 41.311 42.059 -0.074 0.000 0.896 98 L HN 0.630 nan 8.230 nan 0.000 0.432 99 E N -1.029 118.816 120.200 -0.592 0.000 2.058 99 E HA -0.297 4.053 4.350 0.001 0.000 0.194 99 E C 2.103 178.335 176.600 -0.613 0.000 0.997 99 E CA 1.648 57.461 56.400 -0.979 0.000 0.801 99 E CB -0.187 29.255 29.700 -0.429 0.000 0.746 99 E HN 0.686 nan 8.360 nan 0.000 0.450 100 Q N -0.136 119.467 119.800 -0.329 0.000 2.084 100 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 100 Q C 2.245 178.112 176.000 -0.221 0.000 0.978 100 Q CA 1.426 57.100 55.803 -0.215 0.000 0.844 100 Q CB -0.183 28.481 28.738 -0.125 0.000 0.898 100 Q HN 0.393 nan 8.270 nan 0.000 0.426 101 A N 0.270 122.939 122.820 -0.250 0.000 1.877 101 A HA -0.135 4.185 4.320 0.001 0.000 0.216 101 A C 2.323 179.732 177.584 -0.291 0.000 1.186 101 A CA 1.346 53.251 52.037 -0.221 0.000 0.620 101 A CB -0.685 18.186 19.000 -0.214 0.000 0.822 101 A HN 0.214 nan 8.150 nan 0.000 0.443 102 V N 0.143 119.765 119.914 -0.487 0.000 2.358 102 V HA -0.256 3.865 4.120 0.001 0.000 0.246 102 V C 2.463 178.338 176.094 -0.364 0.000 1.047 102 V CA 2.320 64.256 62.300 -0.607 0.000 1.035 102 V CB -0.630 30.662 31.823 -0.884 0.000 0.658 102 V HN 0.531 nan 8.190 nan 0.000 0.452 103 K N -0.305 119.888 120.400 -0.345 0.000 2.057 103 K HA -0.065 4.256 4.320 0.001 0.000 0.206 103 K C 2.138 178.683 176.600 -0.093 0.000 1.050 103 K CA 1.222 57.396 56.287 -0.188 0.000 0.935 103 K CB -0.274 32.119 32.500 -0.179 0.000 0.715 103 K HN 0.340 nan 8.250 nan 0.000 0.439 104 L N 0.593 121.776 121.223 -0.066 0.000 2.046 104 L HA -0.207 4.134 4.340 0.001 0.000 0.208 104 L C 2.713 179.655 176.870 0.120 0.000 1.077 104 L CA 1.033 55.899 54.840 0.043 0.000 0.747 104 L CB -0.434 41.713 42.059 0.146 0.000 0.896 104 L HN 0.222 nan 8.230 nan 0.000 0.432 105 S N -0.447 115.303 115.700 0.082 0.000 2.343 105 S HA -0.199 4.271 4.470 0.001 0.000 0.219 105 S C 2.118 176.764 174.600 0.077 0.000 1.033 105 S CA 2.078 60.348 58.200 0.117 0.000 1.014 105 S CB -0.346 62.869 63.200 0.025 0.000 0.915 105 S HN 0.616 nan 8.310 nan 0.000 0.435 106 T N -0.923 113.649 114.554 0.030 0.000 2.915 106 T HA 0.101 4.452 4.350 0.001 0.000 0.269 106 T C 1.390 176.105 174.700 0.025 0.000 1.071 106 T CA 1.252 63.383 62.100 0.052 0.000 1.132 106 T CB -0.374 68.536 68.868 0.071 0.000 0.878 106 T HN 0.581 nan 8.240 nan 0.000 0.479 107 E N 0.033 120.229 120.200 -0.007 0.000 2.476 107 E HA 0.241 4.592 4.350 0.001 0.000 0.199 107 E C 1.828 178.380 176.600 -0.079 0.000 1.021 107 E CA 0.080 56.462 56.400 -0.030 0.000 0.907 107 E CB 0.400 30.081 29.700 -0.032 0.000 0.974 107 E HN 0.546 nan 8.360 nan 0.000 0.489 108 K N -0.929 119.398 120.400 -0.123 0.000 2.826 108 K HA 0.066 4.387 4.320 0.001 0.000 0.195 108 K C 0.920 177.322 176.600 -0.329 0.000 1.516 108 K CA 0.061 56.177 56.287 -0.285 0.000 1.213 108 K CB 0.275 32.478 32.500 -0.496 0.000 1.762 108 K HN -0.072 nan 8.250 nan 0.000 0.583 109 Y N 1.057 121.356 120.300 -0.002 0.000 2.347 109 Y HA 0.179 4.726 4.550 -0.006 0.000 0.294 109 Y C 1.119 177.030 175.900 0.018 0.000 1.117 109 Y CA 0.005 58.109 58.100 0.007 0.000 1.184 109 Y CB -0.010 38.455 38.460 0.008 0.000 1.047 109 Y HN 0.060 nan 8.280 nan 0.000 0.546 110 C N 1.767 121.168 119.300 0.168 0.000 2.693 110 C HA 0.056 4.517 4.460 0.001 0.000 0.393 110 C C 1.902 176.941 174.990 0.082 0.000 1.348 110 C CA 0.158 59.247 59.018 0.119 0.000 1.508 110 C CB -1.569 26.236 27.740 0.110 0.000 2.295 110 C HN 0.499 nan 8.230 nan 0.000 0.605 111 S N 3.387 119.133 115.700 0.077 0.000 2.368 111 S HA -0.131 4.340 4.470 0.001 0.000 0.224 111 S C 1.913 176.541 174.600 0.047 0.000 1.029 111 S CA 1.580 59.813 58.200 0.054 0.000 0.988 111 S CB -0.092 63.138 63.200 0.051 0.000 0.838 111 S HN 0.809 nan 8.310 nan 0.000 0.462 112 V N 1.879 121.823 119.914 0.050 0.000 2.295 112 V HA -0.140 3.981 4.120 0.001 0.000 0.246 112 V C 2.274 178.398 176.094 0.050 0.000 1.049 112 V CA 1.508 63.836 62.300 0.046 0.000 1.024 112 V CB -0.687 31.164 31.823 0.046 0.000 0.648 112 V HN 0.342 nan 8.190 nan 0.000 0.447 113 L N 0.917 122.174 121.223 0.057 0.000 2.083 113 L HA -0.072 4.269 4.340 0.001 0.000 0.209 113 L C 2.448 179.348 176.870 0.050 0.000 1.083 113 L CA 2.248 57.123 54.840 0.059 0.000 0.752 113 L CB -1.027 41.076 42.059 0.073 0.000 0.899 113 L HN 0.246 nan 8.230 nan 0.000 0.433 114 A N -1.044 121.802 122.820 0.043 0.000 2.019 114 A HA -0.222 4.098 4.320 0.001 0.000 0.219 114 A C 2.239 179.841 177.584 0.029 0.000 1.164 114 A CA 2.011 54.066 52.037 0.031 0.000 0.644 114 A CB -0.543 18.470 19.000 0.021 0.000 0.805 114 A HN 0.538 nan 8.150 nan 0.000 0.449 115 M N -0.538 119.082 119.600 0.033 0.000 2.419 115 M HA -0.056 4.424 4.480 0.001 0.000 0.264 115 M C 1.828 178.149 176.300 0.035 0.000 1.082 115 M CA 1.429 56.747 55.300 0.030 0.000 1.119 115 M CB 0.045 32.662 32.600 0.028 0.000 1.398 115 M HN 0.457 nan 8.290 nan 0.000 0.453 116 V N -4.059 115.882 119.914 0.045 0.000 3.621 116 V HA 0.106 4.227 4.120 0.001 0.000 0.263 116 V C 1.728 177.854 176.094 0.054 0.000 1.272 116 V CA 0.278 62.611 62.300 0.055 0.000 1.080 116 V CB -0.467 31.402 31.823 0.076 0.000 0.816 116 V HN 0.226 nan 8.190 nan 0.000 0.451 117 K N 1.472 121.900 120.400 0.047 0.000 2.059 117 K HA -0.116 4.204 4.320 0.001 0.000 0.212 117 K C -0.337 176.287 176.600 0.040 0.000 1.050 117 K CA 2.509 58.823 56.287 0.045 0.000 0.927 117 K CB -1.411 31.113 32.500 0.039 0.000 0.714 117 K HN 0.481 nan 8.250 nan 0.000 0.447 118 P HA -0.024 nan 4.420 nan 0.000 0.239 118 P C -0.006 177.312 177.300 0.030 0.000 1.184 118 P CA 1.078 64.195 63.100 0.028 0.000 0.760 118 P CB 0.430 32.143 31.700 0.022 0.000 0.884 119 S N -2.630 113.093 115.700 0.038 0.000 2.730 119 S HA 0.193 4.664 4.470 0.001 0.000 0.244 119 S C 0.388 175.019 174.600 0.052 0.000 1.022 119 S CA -0.096 58.128 58.200 0.040 0.000 1.014 119 S CB 0.445 63.669 63.200 0.039 0.000 0.963 119 S HN 0.096 nan 8.310 nan 0.000 0.540 120 T N 1.642 116.229 114.554 0.055 0.000 2.802 120 T HA 0.391 4.742 4.350 0.001 0.000 0.311 120 T C -2.090 172.641 174.700 0.051 0.000 1.405 120 T CA -0.652 61.486 62.100 0.064 0.000 1.016 120 T CB 1.353 70.276 68.868 0.092 0.000 1.352 120 T HN 0.077 nan 8.240 nan 0.000 0.498 121 N N 2.603 121.333 118.700 0.048 0.000 2.420 121 N HA 0.433 5.174 4.740 0.001 0.000 0.249 121 N C -1.093 174.439 175.510 0.038 0.000 1.033 121 N CA -0.496 52.578 53.050 0.040 0.000 0.944 121 N CB 0.483 38.990 38.487 0.034 0.000 1.113 121 N HN 0.466 nan 8.380 nan 0.000 0.502 122 L N 3.584 124.832 121.223 0.043 0.000 2.275 122 L HA 0.472 4.813 4.340 0.001 0.000 0.288 122 L C -0.511 176.392 176.870 0.055 0.000 1.046 122 L CA -0.038 54.830 54.840 0.047 0.000 0.805 122 L CB 0.560 42.655 42.059 0.060 0.000 1.193 122 L HN 0.467 nan 8.230 nan 0.000 0.426 123 K N 7.315 127.745 120.400 0.051 0.000 2.507 123 K HA 0.501 4.822 4.320 0.001 0.000 0.253 123 K C -1.174 175.480 176.600 0.090 0.000 0.969 123 K CA -0.405 55.916 56.287 0.057 0.000 0.908 123 K CB 1.592 34.109 32.500 0.028 0.000 1.127 123 K HN 0.532 nan 8.250 nan 0.000 0.437 124 I N 1.902 122.561 120.570 0.148 0.000 2.460 124 I HA 0.287 4.458 4.170 0.001 0.000 0.298 124 I C 0.185 176.454 176.117 0.253 0.000 0.989 124 I CA -0.497 60.960 61.300 0.262 0.000 1.173 124 I CB 1.939 40.163 38.000 0.373 0.000 1.338 124 I HN 0.628 nan 8.210 nan 0.000 0.456 125 S N 4.160 120.041 115.700 0.303 0.000 2.607 125 S HA 0.800 5.271 4.470 0.001 0.000 0.273 125 S C -1.597 173.225 174.600 0.369 0.000 1.148 125 S CA -0.806 57.438 58.200 0.073 0.000 0.833 125 S CB 1.962 65.126 63.200 -0.060 0.000 1.130 125 S HN 0.768 nan 8.310 nan 0.000 0.470 126 W N 0.222 121.617 121.300 0.159 0.000 3.074 126 W HA 0.851 5.514 4.660 0.006 0.000 0.332 126 W C -1.444 175.147 176.519 0.119 0.000 1.253 126 W CA -0.681 56.771 57.345 0.180 0.000 1.180 126 W CB 0.491 30.039 29.460 0.147 0.000 1.445 126 W HN 1.088 nan 8.180 nan 0.000 0.573 127 E N 0.300 120.699 120.200 0.332 0.000 2.388 127 E HA 0.562 4.912 4.350 0.001 0.000 0.280 127 E C -1.641 175.099 176.600 0.234 0.000 1.019 127 E CA -1.283 55.241 56.400 0.208 0.000 0.806 127 E CB 2.140 31.900 29.700 0.099 0.000 1.246 127 E HN 1.024 nan 8.360 nan 0.000 0.443 128 V N -0.599 119.437 119.914 0.203 0.000 2.667 128 V HA 0.724 4.845 4.120 0.001 0.000 0.308 128 V C -0.724 175.467 176.094 0.161 0.000 1.048 128 V CA -0.878 61.530 62.300 0.180 0.000 0.928 128 V CB 1.766 33.710 31.823 0.203 0.000 1.004 128 V HN 0.617 nan 8.190 nan 0.000 0.444 129 K N 4.165 124.645 120.400 0.133 0.000 2.507 129 K HA 0.257 4.578 4.320 0.001 0.000 0.253 129 K C -0.962 175.714 176.600 0.127 0.000 0.969 129 K CA -0.197 56.167 56.287 0.129 0.000 0.908 129 K CB 1.603 34.157 32.500 0.091 0.000 1.127 129 K HN 0.987 nan 8.250 nan 0.000 0.437 130 W N 4.626 125.948 121.300 0.037 0.000 2.446 130 W HA 0.103 4.760 4.660 -0.006 0.000 0.316 130 W C -0.555 175.979 176.519 0.025 0.000 1.376 130 W CA 0.531 57.894 57.345 0.029 0.000 1.300 130 W CB 0.462 29.937 29.460 0.025 0.000 1.351 130 W HN 0.555 nan 8.180 nan 0.000 0.530 131 E N 3.588 123.625 120.200 -0.271 0.000 2.383 131 E HA 0.254 4.605 4.350 0.001 0.000 0.275 131 E C -0.870 175.620 176.600 -0.184 0.000 0.918 131 E CA -0.766 55.572 56.400 -0.103 0.000 0.764 131 E CB 2.959 32.623 29.700 -0.060 0.000 1.252 131 E HN 0.392 nan 8.360 nan 0.000 0.449 132 E N 0.000 120.180 120.200 -0.033 0.000 2.725 132 E HA 0.000 4.351 4.350 0.001 0.000 0.291 132 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 132 E CB 0.000 29.736 29.700 0.060 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440