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 2epi_1_A DATA FIRST_RESID 2 DATA SEQUENCE IFMRKVVAEV SIIPLGKGAS VSKYVKKAIE VFKKYDLKVE TNAMGTVLEG DATA SEQUENCE DLDEILKAFK EAHSTVLNDV DRVVSSLKID ERKDKENTIE RKLKAIGE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.881 176.117 -0.393 0.000 1.063 2 I CA 0.000 61.101 61.300 -0.331 0.000 1.566 2 I CB 0.000 37.666 38.000 -0.556 0.000 1.214 3 F N 2.430 122.387 119.950 0.012 0.000 2.645 3 F HA 0.472 5.005 4.527 0.011 0.000 0.300 3 F C 0.326 176.136 175.800 0.017 0.000 1.115 3 F CA 0.051 58.060 58.000 0.016 0.000 1.355 3 F CB 0.625 39.635 39.000 0.016 0.000 1.026 3 F HN 0.031 nan 8.300 nan 0.000 0.536 4 M N 0.721 120.388 119.600 0.112 0.000 2.164 4 M HA 0.300 4.787 4.480 0.011 0.000 0.260 4 M C -1.050 175.270 176.300 0.034 0.000 0.974 4 M CA -0.688 54.660 55.300 0.080 0.000 1.020 4 M CB 1.283 33.931 32.600 0.079 0.000 1.903 4 M HN 0.044 nan 8.290 nan 0.000 0.469 5 R N 3.830 124.347 120.500 0.029 0.000 2.505 5 R HA 0.410 4.756 4.340 0.011 0.000 0.284 5 R C -0.855 175.450 176.300 0.009 0.000 1.324 5 R CA -0.393 55.713 56.100 0.009 0.000 1.432 5 R CB 0.641 30.943 30.300 0.003 0.000 1.107 5 R HN 0.797 nan 8.270 nan 0.000 0.587 6 K N 3.050 123.454 120.400 0.007 0.000 2.350 6 K HA 0.189 4.516 4.320 0.011 0.000 0.279 6 K C -0.402 176.191 176.600 -0.011 0.000 1.027 6 K CA -0.266 56.022 56.287 0.002 0.000 0.969 6 K CB 0.842 33.345 32.500 0.005 0.000 0.954 6 K HN 0.378 nan 8.250 nan 0.000 0.474 7 V N 0.247 120.149 119.914 -0.019 0.000 3.206 7 V HA 0.605 4.732 4.120 0.011 0.000 0.305 7 V C -1.141 174.929 176.094 -0.041 0.000 1.257 7 V CA -1.079 61.202 62.300 -0.031 0.000 1.057 7 V CB 1.902 33.701 31.823 -0.040 0.000 1.075 7 V HN 0.416 nan 8.190 nan 0.000 0.443 8 V N 1.173 121.058 119.914 -0.048 0.000 2.581 8 V HA 1.005 5.132 4.120 0.011 0.000 0.303 8 V C 0.451 176.499 176.094 -0.076 0.000 1.041 8 V CA 0.387 62.653 62.300 -0.057 0.000 0.907 8 V CB 1.164 32.959 31.823 -0.046 0.000 0.994 8 V HN 1.643 nan 8.190 nan 0.000 0.442 9 A N 3.392 126.154 122.820 -0.097 0.000 2.593 9 A HA 0.901 5.227 4.320 0.011 0.000 0.290 9 A C -1.106 176.400 177.584 -0.129 0.000 1.126 9 A CA -0.634 51.331 52.037 -0.121 0.000 0.695 9 A CB 2.070 20.980 19.000 -0.151 0.000 1.290 9 A HN 0.793 nan 8.150 nan 0.000 0.414 10 E N 0.172 120.295 120.200 -0.128 0.000 2.275 10 E HA 0.621 4.978 4.350 0.011 0.000 0.270 10 E C -1.921 174.620 176.600 -0.097 0.000 0.882 10 E CA -0.499 55.837 56.400 -0.106 0.000 0.758 10 E CB 2.131 31.791 29.700 -0.065 0.000 1.195 10 E HN 0.480 nan 8.360 nan 0.000 0.419 11 V N 2.831 122.709 119.914 -0.060 0.000 2.735 11 V HA 0.588 4.715 4.120 0.011 0.000 0.310 11 V C -0.698 175.483 176.094 0.145 0.000 1.061 11 V CA -0.605 61.734 62.300 0.066 0.000 0.913 11 V CB 1.874 33.794 31.823 0.163 0.000 1.005 11 V HN 0.759 nan 8.190 nan 0.000 0.428 12 S N 4.502 120.316 115.700 0.190 0.000 2.548 12 S HA 0.819 5.296 4.470 0.011 0.000 0.276 12 S C -1.207 173.516 174.600 0.205 0.000 1.129 12 S CA -0.676 57.627 58.200 0.171 0.000 0.931 12 S CB 1.676 64.941 63.200 0.108 0.000 1.068 12 S HN 0.501 nan 8.310 nan 0.000 0.480 13 I N 2.847 123.524 120.570 0.178 0.000 2.418 13 I HA 0.456 4.633 4.170 0.011 0.000 0.287 13 I C -0.966 175.214 176.117 0.105 0.000 1.008 13 I CA -0.798 60.593 61.300 0.151 0.000 1.104 13 I CB 1.754 39.831 38.000 0.127 0.000 1.264 13 I HN 0.625 nan 8.210 nan 0.000 0.438 14 I N 8.390 129.013 120.570 0.088 0.000 2.354 14 I HA 0.344 4.521 4.170 0.011 0.000 0.286 14 I C -2.340 173.791 176.117 0.024 0.000 1.007 14 I CA -1.800 59.537 61.300 0.061 0.000 1.167 14 I CB 1.572 39.607 38.000 0.058 0.000 1.320 14 I HN 0.243 nan 8.210 nan 0.000 0.458 15 P HA 0.289 nan 4.420 nan 0.000 0.290 15 P C -0.883 176.389 177.300 -0.047 0.000 1.276 15 P CA -0.439 62.612 63.100 -0.082 0.000 0.808 15 P CB 1.685 33.273 31.700 -0.187 0.000 0.966 16 L N 3.020 124.205 121.223 -0.063 0.000 2.360 16 L HA 0.514 4.861 4.340 0.011 0.000 0.265 16 L C 0.986 177.826 176.870 -0.050 0.000 1.066 16 L CA -0.084 54.736 54.840 -0.034 0.000 0.929 16 L CB 0.738 42.784 42.059 -0.021 0.000 1.306 16 L HN 0.532 nan 8.230 nan 0.000 0.434 17 G N 1.941 110.721 108.800 -0.033 0.000 3.175 17 G HA2 0.486 4.453 3.960 0.011 0.000 0.255 17 G HA3 0.486 4.453 3.960 0.011 0.000 0.255 17 G C -0.930 173.977 174.900 0.012 0.000 1.352 17 G CA -0.560 44.524 45.100 -0.027 0.000 1.037 17 G HN 0.121 nan 8.290 nan 0.000 0.556 18 K N -0.039 120.376 120.400 0.024 0.000 2.130 18 K HA 0.615 4.942 4.320 0.011 0.000 0.268 18 K C 0.224 176.852 176.600 0.047 0.000 0.983 18 K CA 0.443 56.747 56.287 0.029 0.000 0.893 18 K CB 1.097 33.610 32.500 0.021 0.000 1.066 18 K HN 1.449 nan 8.250 nan 0.000 0.450 19 G N 0.521 109.343 108.800 0.037 0.000 2.697 19 G HA2 -0.009 3.958 3.960 0.011 0.000 0.686 19 G HA3 -0.009 3.958 3.960 0.011 0.000 0.686 19 G C -0.887 174.037 174.900 0.040 0.000 1.179 19 G CA -0.515 44.607 45.100 0.037 0.000 0.765 19 G HN 0.625 nan 8.290 nan 0.000 0.649 20 A N 0.691 123.528 122.820 0.028 0.000 2.650 20 A HA 0.942 5.269 4.320 0.011 0.000 0.320 20 A C 0.690 178.289 177.584 0.024 0.000 1.466 20 A CA 0.892 52.945 52.037 0.026 0.000 1.099 20 A CB 0.128 19.139 19.000 0.018 0.000 1.136 20 A HN 2.495 nan 8.150 nan 0.000 0.532 21 S N 0.886 116.607 115.700 0.035 0.000 3.002 21 S HA 0.089 4.566 4.470 0.011 0.000 0.258 21 S C -0.253 174.377 174.600 0.049 0.000 0.646 21 S CA 0.159 58.374 58.200 0.025 0.000 0.732 21 S CB -0.413 62.785 63.200 -0.004 0.000 0.923 21 S HN 1.872 nan 8.310 nan 0.000 0.605 22 V N 2.322 122.270 119.914 0.057 0.000 3.337 22 V HA 0.366 4.492 4.120 0.011 0.000 0.307 22 V C 1.688 177.807 176.094 0.042 0.000 1.505 22 V CA 1.094 63.473 62.300 0.132 0.000 1.072 22 V CB 0.022 31.964 31.823 0.198 0.000 0.929 22 V HN 1.271 nan 8.190 nan 0.000 0.455 23 S N 0.791 116.480 115.700 -0.018 0.000 2.402 23 S HA -0.296 4.181 4.470 0.011 0.000 0.233 23 S C 1.866 176.410 174.600 -0.094 0.000 1.030 23 S CA 2.048 60.229 58.200 -0.031 0.000 1.003 23 S CB -0.593 62.588 63.200 -0.031 0.000 0.813 23 S HN 0.705 nan 8.310 nan 0.000 0.477 24 K N -0.037 120.223 120.400 -0.232 0.000 2.097 24 K HA -0.105 4.222 4.320 0.011 0.000 0.206 24 K C 1.742 178.150 176.600 -0.321 0.000 1.049 24 K CA 1.674 57.756 56.287 -0.342 0.000 0.933 24 K CB -0.262 31.906 32.500 -0.553 0.000 0.717 24 K HN 0.547 nan 8.250 nan 0.000 0.442 25 Y N -0.498 119.789 120.300 -0.021 0.000 2.337 25 Y HA -0.096 4.458 4.550 0.007 0.000 0.293 25 Y C 2.092 177.973 175.900 -0.032 0.000 1.123 25 Y CA 0.277 58.356 58.100 -0.034 0.000 1.201 25 Y CB -0.450 37.988 38.460 -0.035 0.000 1.011 25 Y HN -0.179 nan 8.280 nan 0.000 0.545 26 V N 0.606 120.586 119.914 0.110 0.000 2.343 26 V HA -0.297 3.830 4.120 0.011 0.000 0.247 26 V C 2.426 178.545 176.094 0.041 0.000 1.051 26 V CA 2.128 64.476 62.300 0.080 0.000 1.036 26 V CB -0.543 31.324 31.823 0.075 0.000 0.654 26 V HN 0.335 nan 8.190 nan 0.000 0.451 27 K N 0.468 120.874 120.400 0.011 0.000 2.057 27 K HA -0.240 4.087 4.320 0.011 0.000 0.207 27 K C 2.305 178.893 176.600 -0.021 0.000 1.049 27 K CA 1.792 58.077 56.287 -0.003 0.000 0.931 27 K CB -0.163 32.322 32.500 -0.026 0.000 0.714 27 K HN 0.358 nan 8.250 nan 0.000 0.440 28 K N 0.089 120.475 120.400 -0.024 0.000 2.063 28 K HA -0.153 4.174 4.320 0.011 0.000 0.208 28 K C 1.992 178.531 176.600 -0.102 0.000 1.048 28 K CA 1.349 57.614 56.287 -0.036 0.000 0.928 28 K CB -0.192 32.316 32.500 0.012 0.000 0.713 28 K HN 0.259 nan 8.250 nan 0.000 0.442 29 A N 1.214 123.956 122.820 -0.131 0.000 1.902 29 A HA -0.147 4.180 4.320 0.011 0.000 0.217 29 A C 2.067 179.290 177.584 -0.601 0.000 1.181 29 A CA 1.464 53.297 52.037 -0.340 0.000 0.623 29 A CB -0.572 18.296 19.000 -0.220 0.000 0.818 29 A HN 0.331 nan 8.150 nan 0.000 0.443 30 I N -0.286 120.149 120.570 -0.225 0.000 2.208 30 I HA -0.231 3.946 4.170 0.011 0.000 0.245 30 I C 2.356 178.461 176.117 -0.020 0.000 1.097 30 I CA 1.275 62.575 61.300 0.001 0.000 1.363 30 I CB -0.377 37.700 38.000 0.129 0.000 1.051 30 I HN 0.294 nan 8.210 nan 0.000 0.413 31 E N 0.454 120.622 120.200 -0.054 0.000 2.153 31 E HA -0.151 4.206 4.350 0.011 0.000 0.194 31 E C 2.403 178.994 176.600 -0.016 0.000 0.988 31 E CA 0.982 57.374 56.400 -0.013 0.000 0.811 31 E CB -0.339 29.350 29.700 -0.019 0.000 0.746 31 E HN 0.345 nan 8.360 nan 0.000 0.466 32 V N 0.893 120.731 119.914 -0.127 0.000 2.358 32 V HA -0.227 3.900 4.120 0.011 0.000 0.246 32 V C 2.030 178.206 176.094 0.137 0.000 1.047 32 V CA 1.453 63.719 62.300 -0.057 0.000 1.035 32 V CB -0.611 31.098 31.823 -0.190 0.000 0.658 32 V HN 0.110 nan 8.190 nan 0.000 0.452 33 F N 0.838 120.883 119.950 0.159 0.000 2.202 33 F HA -0.138 4.394 4.527 0.009 0.000 0.301 33 F C 2.186 178.109 175.800 0.205 0.000 1.082 33 F CA 1.057 59.155 58.000 0.163 0.000 1.313 33 F CB -0.857 38.193 39.000 0.084 0.000 1.024 33 F HN 0.144 nan 8.300 nan 0.000 0.495 34 K N 0.212 120.796 120.400 0.307 0.000 2.555 34 K HA -0.076 4.251 4.320 0.011 0.000 0.193 34 K C 1.447 178.138 176.600 0.151 0.000 1.032 34 K CA 0.535 56.941 56.287 0.198 0.000 1.004 34 K CB -0.129 32.447 32.500 0.126 0.000 0.804 34 K HN 0.284 nan 8.250 nan 0.000 0.496 35 K N -0.167 120.340 120.400 0.178 0.000 2.393 35 K HA 0.057 4.384 4.320 0.011 0.000 0.193 35 K C -0.230 176.288 176.600 -0.136 0.000 1.026 35 K CA 0.307 56.594 56.287 -0.000 0.000 1.064 35 K CB 0.353 32.803 32.500 -0.082 0.000 0.833 35 K HN 0.015 nan 8.250 nan 0.000 0.521 36 Y N 0.228 120.581 120.300 0.089 0.000 2.567 36 Y HA 0.120 4.677 4.550 0.012 0.000 0.333 36 Y C 0.268 176.207 175.900 0.066 0.000 1.106 36 Y CA -1.742 56.407 58.100 0.082 0.000 1.157 36 Y CB 0.846 39.373 38.460 0.113 0.000 1.277 36 Y HN -0.155 nan 8.280 nan 0.000 0.490 37 D N 2.096 122.615 120.400 0.199 0.000 2.608 37 D HA 0.278 4.925 4.640 0.011 0.000 0.224 37 D C -1.304 175.067 176.300 0.119 0.000 1.123 37 D CA 0.480 54.553 54.000 0.121 0.000 1.030 37 D CB -0.886 39.964 40.800 0.083 0.000 1.093 37 D HN 0.396 nan 8.370 nan 0.000 0.497 38 L N 1.024 122.321 121.223 0.123 0.000 2.371 38 L HA 0.478 4.824 4.340 0.011 0.000 0.262 38 L C 0.349 177.251 176.870 0.054 0.000 1.006 38 L CA -1.189 53.697 54.840 0.076 0.000 0.818 38 L CB 2.150 44.249 42.059 0.066 0.000 1.354 38 L HN -0.209 nan 8.230 nan 0.000 0.415 39 K N 1.378 121.791 120.400 0.022 0.000 2.234 39 K HA 0.531 4.858 4.320 0.011 0.000 0.282 39 K C -1.141 175.456 176.600 -0.005 0.000 1.039 39 K CA -0.492 55.804 56.287 0.014 0.000 0.928 39 K CB 1.825 34.328 32.500 0.004 0.000 1.039 39 K HN 0.243 nan 8.250 nan 0.000 0.470 40 V N 3.757 123.679 119.914 0.013 0.000 2.409 40 V HA 0.199 4.326 4.120 0.011 0.000 0.291 40 V C -0.462 175.636 176.094 0.008 0.000 1.020 40 V CA -0.752 61.548 62.300 0.001 0.000 0.848 40 V CB 1.548 33.411 31.823 0.068 0.000 0.990 40 V HN 0.665 nan 8.190 nan 0.000 0.430 41 E N 2.708 122.899 120.200 -0.015 0.000 2.331 41 E HA 0.333 4.690 4.350 0.011 0.000 0.243 41 E C -0.418 176.184 176.600 0.003 0.000 0.925 41 E CA -0.341 56.058 56.400 -0.002 0.000 0.760 41 E CB 1.876 31.569 29.700 -0.011 0.000 1.254 41 E HN 0.589 nan 8.360 nan 0.000 0.419 42 T N 3.015 117.587 114.554 0.029 0.000 2.832 42 T HA 0.296 4.653 4.350 0.011 0.000 0.296 42 T C 0.445 175.164 174.700 0.032 0.000 0.968 42 T CA -0.402 61.724 62.100 0.043 0.000 1.107 42 T CB 0.353 69.265 68.868 0.073 0.000 0.916 42 T HN 0.460 nan 8.240 nan 0.000 0.517 43 N N 0.905 119.623 118.700 0.031 0.000 2.653 43 N HA 0.622 5.369 4.740 0.011 0.000 0.294 43 N C 0.889 176.418 175.510 0.031 0.000 1.305 43 N CA -0.848 52.216 53.050 0.024 0.000 0.827 43 N CB 0.547 39.043 38.487 0.015 0.000 1.415 43 N HN 0.363 nan 8.380 nan 0.000 0.546 44 A N -0.884 121.951 122.820 0.026 0.000 2.172 44 A HA 0.047 4.374 4.320 0.011 0.000 0.216 44 A C 0.991 178.594 177.584 0.032 0.000 1.154 44 A CA 0.939 52.993 52.037 0.028 0.000 0.701 44 A CB -0.602 18.410 19.000 0.021 0.000 0.789 44 A HN 0.621 nan 8.150 nan 0.000 0.465 45 M N -1.805 117.814 119.600 0.032 0.000 2.300 45 M HA 0.275 4.762 4.480 0.011 0.000 0.313 45 M C 0.651 176.979 176.300 0.045 0.000 0.988 45 M CA 0.876 56.198 55.300 0.036 0.000 1.012 45 M CB 0.327 32.943 32.600 0.026 0.000 1.586 45 M HN 0.392 nan 8.290 nan 0.000 0.562 46 G N -0.076 108.754 108.800 0.050 0.000 2.317 46 G HA2 0.353 4.319 3.960 0.011 0.000 0.293 46 G HA3 0.353 4.319 3.960 0.011 0.000 0.293 46 G C -1.591 173.342 174.900 0.055 0.000 1.287 46 G CA -0.502 44.636 45.100 0.063 0.000 0.850 46 G HN -0.059 nan 8.290 nan 0.000 0.515 47 T N 0.173 114.751 114.554 0.040 0.000 2.848 47 T HA 0.594 4.951 4.350 0.011 0.000 0.285 47 T C -0.353 174.284 174.700 -0.106 0.000 0.995 47 T CA -0.341 61.752 62.100 -0.012 0.000 0.970 47 T CB 1.802 70.679 68.868 0.015 0.000 0.976 47 T HN 0.576 nan 8.240 nan 0.000 0.441 48 V N 4.997 124.855 119.914 -0.093 0.000 2.509 48 V HA 0.543 4.670 4.120 0.011 0.000 0.284 48 V C -0.230 175.774 176.094 -0.150 0.000 1.047 48 V CA -0.560 61.675 62.300 -0.108 0.000 0.952 48 V CB 1.078 32.864 31.823 -0.063 0.000 0.988 48 V HN 0.674 nan 8.190 nan 0.000 0.469 49 L N 4.096 125.215 121.223 -0.173 0.000 2.370 49 L HA 0.706 5.053 4.340 0.011 0.000 0.266 49 L C -0.399 176.407 176.870 -0.107 0.000 1.002 49 L CA -0.493 54.241 54.840 -0.176 0.000 0.818 49 L CB 2.263 44.153 42.059 -0.281 0.000 1.325 49 L HN 0.628 nan 8.230 nan 0.000 0.418 50 E N 1.057 121.215 120.200 -0.070 0.000 2.246 50 E HA 0.711 5.068 4.350 0.011 0.000 0.266 50 E C -0.815 175.773 176.600 -0.020 0.000 0.880 50 E CA -0.367 56.008 56.400 -0.041 0.000 0.762 50 E CB 2.365 32.049 29.700 -0.026 0.000 1.180 50 E HN 0.782 nan 8.360 nan 0.000 0.416 51 G N 3.320 112.112 108.800 -0.013 0.000 2.345 51 G HA2 0.003 3.970 3.960 0.011 0.000 0.285 51 G HA3 0.003 3.970 3.960 0.011 0.000 0.285 51 G C -1.420 173.488 174.900 0.014 0.000 1.297 51 G CA -0.661 44.446 45.100 0.012 0.000 0.875 51 G HN 0.612 nan 8.290 nan 0.000 0.506 52 D N -0.523 119.900 120.400 0.038 0.000 2.455 52 D HA 0.260 4.907 4.640 0.011 0.000 0.241 52 D C 1.751 178.067 176.300 0.026 0.000 1.138 52 D CA -0.273 53.752 54.000 0.042 0.000 0.877 52 D CB 1.094 41.939 40.800 0.075 0.000 1.187 52 D HN 0.437 nan 8.370 nan 0.000 0.451 53 L N 3.728 124.960 121.223 0.014 0.000 2.042 53 L HA -0.154 4.193 4.340 0.011 0.000 0.210 53 L C 1.342 178.218 176.870 0.011 0.000 1.076 53 L CA 1.909 56.748 54.840 -0.003 0.000 0.749 53 L CB -0.585 41.469 42.059 -0.009 0.000 0.893 53 L HN 0.548 nan 8.230 nan 0.000 0.432 54 D N -0.630 119.792 120.400 0.037 0.000 2.144 54 D HA -0.152 4.495 4.640 0.011 0.000 0.200 54 D C 2.049 178.391 176.300 0.070 0.000 0.978 54 D CA 1.023 55.056 54.000 0.055 0.000 0.833 54 D CB 0.004 40.849 40.800 0.074 0.000 0.961 54 D HN 0.427 nan 8.370 nan 0.000 0.470 55 E N 0.614 120.864 120.200 0.085 0.000 2.106 55 E HA -0.070 4.287 4.350 0.011 0.000 0.192 55 E C 2.461 179.040 176.600 -0.035 0.000 0.984 55 E CA 0.202 56.672 56.400 0.118 0.000 0.806 55 E CB -0.149 29.659 29.700 0.180 0.000 0.750 55 E HN 0.411 nan 8.360 nan 0.000 0.458 56 I N 0.686 121.235 120.570 -0.034 0.000 2.315 56 I HA -0.241 3.935 4.170 0.011 0.000 0.248 56 I C 2.354 178.453 176.117 -0.030 0.000 1.117 56 I CA 0.676 61.929 61.300 -0.078 0.000 1.404 56 I CB -0.166 37.786 38.000 -0.080 0.000 1.071 56 I HN 0.050 nan 8.210 nan 0.000 0.419 57 L N 0.431 121.657 121.223 0.005 0.000 2.046 57 L HA -0.215 4.132 4.340 0.011 0.000 0.208 57 L C 2.526 179.460 176.870 0.108 0.000 1.077 57 L CA 1.524 56.410 54.840 0.077 0.000 0.747 57 L CB -0.508 41.584 42.059 0.056 0.000 0.896 57 L HN 0.161 nan 8.230 nan 0.000 0.432 58 K N 0.006 120.428 120.400 0.037 0.000 2.057 58 K HA -0.107 4.220 4.320 0.011 0.000 0.206 58 K C 2.247 178.779 176.600 -0.113 0.000 1.050 58 K CA 1.300 57.614 56.287 0.045 0.000 0.935 58 K CB -0.279 32.328 32.500 0.179 0.000 0.715 58 K HN 0.264 nan 8.250 nan 0.000 0.439 59 A N 1.205 123.731 122.820 -0.489 0.000 1.933 59 A HA -0.171 4.156 4.320 0.011 0.000 0.218 59 A C 1.995 179.605 177.584 0.044 0.000 1.175 59 A CA 1.120 52.782 52.037 -0.625 0.000 0.628 59 A CB -0.647 17.951 19.000 -0.670 0.000 0.814 59 A HN 0.352 nan 8.150 nan 0.000 0.444 60 F N 0.841 120.792 119.950 0.002 0.000 2.102 60 F HA -0.147 4.385 4.527 0.008 0.000 0.298 60 F C 2.157 178.010 175.800 0.088 0.000 1.105 60 F CA 2.228 60.294 58.000 0.110 0.000 1.239 60 F CB -0.311 38.709 39.000 0.032 0.000 0.991 60 F HN 0.214 nan 8.300 nan 0.000 0.474 61 K N 0.323 120.693 120.400 -0.051 0.000 2.063 61 K HA -0.276 4.051 4.320 0.011 0.000 0.208 61 K C 2.259 178.815 176.600 -0.075 0.000 1.048 61 K CA 1.905 58.112 56.287 -0.134 0.000 0.928 61 K CB -0.424 32.083 32.500 0.010 0.000 0.713 61 K HN 0.520 nan 8.250 nan 0.000 0.442 62 E N -0.192 120.000 120.200 -0.014 0.000 2.072 62 E HA -0.176 4.181 4.350 0.011 0.000 0.191 62 E C 1.760 178.320 176.600 -0.068 0.000 0.985 62 E CA 0.991 57.394 56.400 0.005 0.000 0.801 62 E CB -0.115 29.652 29.700 0.111 0.000 0.750 62 E HN 0.417 nan 8.360 nan 0.000 0.452 63 A N 0.507 123.256 122.820 -0.117 0.000 1.877 63 A HA -0.245 4.082 4.320 0.011 0.000 0.216 63 A C 2.012 179.504 177.584 -0.155 0.000 1.186 63 A CA 1.972 53.883 52.037 -0.210 0.000 0.620 63 A CB -1.049 17.769 19.000 -0.304 0.000 0.822 63 A HN 0.563 nan 8.150 nan 0.000 0.443 64 H N 0.322 119.219 119.070 -0.290 0.000 2.319 64 H HA -0.091 4.470 4.556 0.010 0.000 0.299 64 H C 2.188 177.400 175.328 -0.194 0.000 1.092 64 H CA 2.259 58.131 56.048 -0.292 0.000 1.302 64 H CB -0.223 29.238 29.762 -0.501 0.000 1.373 64 H HN 0.382 nan 8.280 nan 0.000 0.497 65 S N -0.652 114.923 115.700 -0.208 0.000 2.382 65 S HA -0.159 4.318 4.470 0.011 0.000 0.228 65 S C 2.097 176.586 174.600 -0.185 0.000 1.027 65 S CA 1.451 59.529 58.200 -0.203 0.000 0.991 65 S CB -0.336 62.825 63.200 -0.066 0.000 0.823 65 S HN 0.600 nan 8.310 nan 0.000 0.469 66 T N 2.020 116.488 114.554 -0.144 0.000 2.788 66 T HA -0.038 4.319 4.350 0.011 0.000 0.268 66 T C 1.907 176.536 174.700 -0.117 0.000 1.044 66 T CA 1.147 63.184 62.100 -0.105 0.000 1.139 66 T CB -0.344 68.473 68.868 -0.086 0.000 0.867 66 T HN 0.220 nan 8.240 nan 0.000 0.454 67 V N 1.275 121.088 119.914 -0.168 0.000 2.453 67 V HA -0.004 4.122 4.120 0.011 0.000 0.247 67 V C 2.285 178.196 176.094 -0.305 0.000 1.048 67 V CA 0.872 63.053 62.300 -0.199 0.000 1.049 67 V CB -0.541 31.170 31.823 -0.186 0.000 0.672 67 V HN 0.317 nan 8.190 nan 0.000 0.457 68 L N 1.145 122.166 121.223 -0.337 0.000 2.275 68 L HA -0.096 4.251 4.340 0.011 0.000 0.215 68 L C 1.986 178.729 176.870 -0.212 0.000 1.119 68 L CA 1.868 56.518 54.840 -0.317 0.000 0.790 68 L CB -1.088 40.734 42.059 -0.395 0.000 0.919 68 L HN 0.421 nan 8.230 nan 0.000 0.443 69 N N -0.606 117.993 118.700 -0.169 0.000 2.223 69 N HA -0.182 4.564 4.740 0.011 0.000 0.185 69 N C 1.111 176.566 175.510 -0.093 0.000 1.016 69 N CA 1.713 54.700 53.050 -0.105 0.000 0.863 69 N CB 0.014 38.459 38.487 -0.070 0.000 0.983 69 N HN 0.416 nan 8.380 nan 0.000 0.429 70 D N -0.730 119.593 120.400 -0.128 0.000 2.379 70 D HA 0.085 4.732 4.640 0.011 0.000 0.208 70 D C 0.170 176.361 176.300 -0.182 0.000 1.065 70 D CA 0.214 54.154 54.000 -0.100 0.000 0.848 70 D CB 0.674 41.495 40.800 0.035 0.000 0.949 70 D HN 0.222 nan 8.370 nan 0.000 0.509 71 V N -2.078 117.682 119.914 -0.258 0.000 3.102 71 V HA 0.427 4.554 4.120 0.011 0.000 0.312 71 V C 0.346 176.344 176.094 -0.159 0.000 1.135 71 V CA -0.811 61.350 62.300 -0.231 0.000 1.022 71 V CB 2.463 34.078 31.823 -0.347 0.000 1.056 71 V HN -0.358 nan 8.190 nan 0.000 0.436 72 D N 0.401 120.734 120.400 -0.113 0.000 2.277 72 D HA 0.107 4.754 4.640 0.011 0.000 0.208 72 D C 0.728 176.981 176.300 -0.078 0.000 0.962 72 D CA 1.136 55.088 54.000 -0.080 0.000 0.865 72 D CB 0.431 41.200 40.800 -0.052 0.000 0.939 72 D HN 0.622 nan 8.370 nan 0.000 0.510 73 R N -0.157 120.288 120.500 -0.092 0.000 2.604 73 R HA 0.459 4.806 4.340 0.011 0.000 0.270 73 R C -2.101 174.149 176.300 -0.083 0.000 1.052 73 R CA -0.466 55.593 56.100 -0.067 0.000 0.902 73 R CB 1.872 32.152 30.300 -0.033 0.000 1.233 73 R HN -0.256 nan 8.270 nan 0.000 0.455 74 V N 3.762 123.646 119.914 -0.050 0.000 2.760 74 V HA 0.440 4.566 4.120 0.011 0.000 0.309 74 V C -0.853 175.307 176.094 0.110 0.000 1.077 74 V CA -0.830 61.453 62.300 -0.029 0.000 0.910 74 V CB 2.204 33.917 31.823 -0.183 0.000 1.008 74 V HN 0.516 nan 8.190 nan 0.000 0.424 75 V N 3.335 123.307 119.914 0.096 0.000 2.334 75 V HA 0.527 4.654 4.120 0.011 0.000 0.281 75 V C 0.055 176.237 176.094 0.145 0.000 1.016 75 V CA -0.116 62.251 62.300 0.111 0.000 0.832 75 V CB 1.609 33.474 31.823 0.070 0.000 0.999 75 V HN 0.914 nan 8.190 nan 0.000 0.439 76 S N 3.045 118.851 115.700 0.176 0.000 2.482 76 S HA 0.680 5.157 4.470 0.011 0.000 0.303 76 S C -0.211 174.580 174.600 0.318 0.000 1.091 76 S CA -0.581 57.765 58.200 0.243 0.000 1.057 76 S CB 1.827 65.136 63.200 0.183 0.000 1.031 76 S HN 0.687 nan 8.310 nan 0.000 0.485 77 S N 2.102 117.993 115.700 0.319 0.000 2.500 77 S HA 0.670 5.147 4.470 0.011 0.000 0.301 77 S C -1.222 173.386 174.600 0.014 0.000 1.092 77 S CA -0.617 57.676 58.200 0.156 0.000 1.030 77 S CB 1.257 64.503 63.200 0.076 0.000 1.031 77 S HN 0.556 nan 8.310 nan 0.000 0.483 78 L N 3.236 124.267 121.223 -0.321 0.000 2.381 78 L HA 0.662 5.009 4.340 0.011 0.000 0.274 78 L C -0.856 175.821 176.870 -0.322 0.000 0.988 78 L CA -0.267 54.229 54.840 -0.573 0.000 0.824 78 L CB 1.405 42.645 42.059 -1.365 0.000 1.263 78 L HN 0.636 nan 8.230 nan 0.000 0.410 79 K N 5.679 125.944 120.400 -0.225 0.000 2.376 79 K HA 0.627 4.954 4.320 0.011 0.000 0.257 79 K C -1.561 174.952 176.600 -0.146 0.000 0.939 79 K CA -0.694 55.502 56.287 -0.153 0.000 0.809 79 K CB 1.245 33.686 32.500 -0.100 0.000 1.121 79 K HN 0.570 nan 8.250 nan 0.000 0.425 80 I N 2.895 123.389 120.570 -0.126 0.000 2.441 80 I HA 0.278 4.455 4.170 0.011 0.000 0.295 80 I C -0.647 175.424 176.117 -0.075 0.000 0.994 80 I CA -0.573 60.664 61.300 -0.105 0.000 1.144 80 I CB 1.635 39.573 38.000 -0.103 0.000 1.314 80 I HN 0.697 nan 8.210 nan 0.000 0.445 81 D N 5.602 125.964 120.400 -0.065 0.000 2.469 81 D HA 0.295 4.942 4.640 0.011 0.000 0.251 81 D C -0.775 175.500 176.300 -0.042 0.000 1.173 81 D CA -0.156 53.814 54.000 -0.049 0.000 0.882 81 D CB 1.397 42.170 40.800 -0.045 0.000 1.129 81 D HN 0.643 nan 8.370 nan 0.000 0.549 82 E N 3.511 123.689 120.200 -0.037 0.000 2.248 82 E HA 0.522 4.879 4.350 0.011 0.000 0.267 82 E C -0.843 175.742 176.600 -0.025 0.000 0.877 82 E CA -0.840 55.541 56.400 -0.031 0.000 0.759 82 E CB 1.700 31.382 29.700 -0.031 0.000 1.182 82 E HN 0.469 nan 8.360 nan 0.000 0.418 83 R N 2.901 123.389 120.500 -0.021 0.000 2.771 83 R HA 0.422 4.769 4.340 0.011 0.000 0.274 83 R C 0.046 176.336 176.300 -0.016 0.000 0.987 83 R CA -0.857 55.232 56.100 -0.018 0.000 0.908 83 R CB 1.297 31.587 30.300 -0.017 0.000 1.213 83 R HN 0.527 nan 8.270 nan 0.000 0.468 84 K N 0.379 120.770 120.400 -0.014 0.000 2.360 84 K HA 0.021 4.348 4.320 0.011 0.000 0.196 84 K C 0.065 176.658 176.600 -0.011 0.000 1.049 84 K CA 0.408 56.687 56.287 -0.013 0.000 1.049 84 K CB 0.430 32.922 32.500 -0.014 0.000 0.881 84 K HN 0.749 nan 8.250 nan 0.000 0.542 85 D N 1.362 121.756 120.400 -0.011 0.000 2.333 85 D HA 0.020 4.667 4.640 0.011 0.000 0.208 85 D C 0.024 176.319 176.300 -0.009 0.000 0.984 85 D CA 0.258 54.252 54.000 -0.009 0.000 0.873 85 D CB 0.367 41.161 40.800 -0.009 0.000 0.935 85 D HN 0.118 nan 8.370 nan 0.000 0.521 86 K N -0.152 120.242 120.400 -0.009 0.000 2.522 86 K HA 0.249 4.576 4.320 0.011 0.000 0.275 86 K C -0.897 175.698 176.600 -0.008 0.000 1.006 86 K CA -0.841 55.441 56.287 -0.008 0.000 0.890 86 K CB 2.328 34.823 32.500 -0.008 0.000 1.475 86 K HN -0.142 nan 8.250 nan 0.000 0.441 87 E N 1.296 121.492 120.200 -0.007 0.000 2.414 87 E HA -0.020 4.337 4.350 0.011 0.000 0.263 87 E C -0.606 175.988 176.600 -0.009 0.000 1.000 87 E CA -0.028 56.368 56.400 -0.006 0.000 0.914 87 E CB 0.432 30.129 29.700 -0.004 0.000 0.948 87 E HN 0.298 nan 8.360 nan 0.000 0.444 88 N N 4.141 122.836 118.700 -0.010 0.000 3.229 88 N HA 0.077 4.824 4.740 0.011 0.000 0.275 88 N C -0.965 174.537 175.510 -0.013 0.000 1.225 88 N CA 0.016 53.057 53.050 -0.014 0.000 1.119 88 N CB 0.824 39.302 38.487 -0.016 0.000 1.392 88 N HN 0.460 nan 8.380 nan 0.000 0.520 89 T N -3.059 111.487 114.554 -0.012 0.000 2.916 89 T HA 0.491 4.848 4.350 0.011 0.000 0.292 89 T C 1.508 176.200 174.700 -0.014 0.000 1.055 89 T CA -0.750 61.343 62.100 -0.012 0.000 1.009 89 T CB 1.296 70.161 68.868 -0.006 0.000 1.118 89 T HN 0.020 nan 8.240 nan 0.000 0.497 90 I N 0.536 121.097 120.570 -0.015 0.000 2.315 90 I HA -0.100 4.077 4.170 0.011 0.000 0.248 90 I C 2.798 178.908 176.117 -0.011 0.000 1.117 90 I CA 1.377 62.667 61.300 -0.016 0.000 1.404 90 I CB -0.248 37.742 38.000 -0.017 0.000 1.071 90 I HN 0.894 nan 8.210 nan 0.000 0.419 91 E N 1.500 121.696 120.200 -0.008 0.000 2.023 91 E HA -0.306 4.051 4.350 0.011 0.000 0.196 91 E C 2.427 179.024 176.600 -0.006 0.000 1.003 91 E CA 1.497 57.894 56.400 -0.005 0.000 0.809 91 E CB -0.094 29.604 29.700 -0.002 0.000 0.755 91 E HN 0.292 nan 8.360 nan 0.000 0.449 92 R N 0.493 120.990 120.500 -0.006 0.000 2.081 92 R HA -0.150 4.197 4.340 0.011 0.000 0.235 92 R C 2.321 178.616 176.300 -0.008 0.000 1.131 92 R CA 1.709 57.805 56.100 -0.007 0.000 0.960 92 R CB -0.002 30.294 30.300 -0.007 0.000 0.856 92 R HN 0.096 nan 8.270 nan 0.000 0.436 93 K N 0.277 120.670 120.400 -0.010 0.000 2.026 93 K HA -0.136 4.191 4.320 0.011 0.000 0.208 93 K C 2.178 178.772 176.600 -0.010 0.000 1.048 93 K CA 1.407 57.687 56.287 -0.012 0.000 0.929 93 K CB -0.160 32.331 32.500 -0.016 0.000 0.713 93 K HN 0.246 nan 8.250 nan 0.000 0.439 94 L N 1.021 122.239 121.223 -0.009 0.000 2.109 94 L HA -0.153 4.194 4.340 0.011 0.000 0.207 94 L C 2.283 179.150 176.870 -0.005 0.000 1.086 94 L CA 1.243 56.079 54.840 -0.007 0.000 0.760 94 L CB -0.308 41.748 42.059 -0.006 0.000 0.910 94 L HN 0.140 nan 8.230 nan 0.000 0.437 95 K N 0.201 120.598 120.400 -0.005 0.000 2.148 95 K HA -0.073 4.253 4.320 0.011 0.000 0.204 95 K C 2.218 178.815 176.600 -0.004 0.000 1.050 95 K CA 1.131 57.415 56.287 -0.004 0.000 0.942 95 K CB -0.169 32.329 32.500 -0.003 0.000 0.724 95 K HN 0.246 nan 8.250 nan 0.000 0.446 96 A N 1.367 124.184 122.820 -0.005 0.000 1.972 96 A HA -0.117 4.210 4.320 0.011 0.000 0.219 96 A C 1.797 179.378 177.584 -0.005 0.000 1.169 96 A CA 1.129 53.163 52.037 -0.006 0.000 0.635 96 A CB -0.264 18.732 19.000 -0.007 0.000 0.810 96 A HN 0.120 nan 8.150 nan 0.000 0.446 97 I N -0.788 119.778 120.570 -0.006 0.000 3.684 97 I HA 0.102 4.279 4.170 0.011 0.000 0.304 97 I C 1.781 177.896 176.117 -0.004 0.000 1.278 97 I CA 1.008 62.304 61.300 -0.005 0.000 1.272 97 I CB -1.485 36.512 38.000 -0.006 0.000 1.029 97 I HN 0.483 nan 8.210 nan 0.000 0.458 98 G N 1.112 109.910 108.800 -0.003 0.000 2.155 98 G HA2 -0.242 3.725 3.960 0.011 0.000 0.257 98 G HA3 -0.242 3.725 3.960 0.011 0.000 0.257 98 G C 0.415 175.314 174.900 -0.002 0.000 0.983 98 G CA 0.210 45.309 45.100 -0.003 0.000 0.676 98 G HN 0.361 nan 8.290 nan 0.000 0.528 99 E N 0.000 120.198 120.200 -0.003 0.000 2.725 99 E HA 0.000 4.357 4.350 0.011 0.000 0.291 99 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 99 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440