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_B DATA FIRST_RESID 3 DATA SEQUENCE FMRKVVAEVS IIPLGKGASV SKYVKKAIEV FKKYDLKVET NAMGTVLEGD DATA SEQUENCE LDEILKAFKE AHSTVLNDVD RVVSSLKIDE RKDKENTIER KLKAIG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.805 175.800 0.009 0.000 0.967 3 F CA 0.000 58.005 58.000 0.008 0.000 1.383 3 F CB 0.000 39.006 39.000 0.010 0.000 1.145 4 M N 2.343 122.012 119.600 0.114 0.000 2.252 4 M HA 0.255 4.716 4.480 -0.031 0.000 0.348 4 M C 0.272 176.608 176.300 0.059 0.000 1.334 4 M CA 0.695 56.043 55.300 0.080 0.000 1.071 4 M CB 0.425 33.051 32.600 0.043 0.000 1.763 4 M HN 0.212 nan 8.290 nan 0.000 0.452 5 R N 4.313 124.846 120.500 0.055 0.000 2.547 5 R HA 0.285 4.606 4.340 -0.031 0.000 0.280 5 R C -0.979 175.332 176.300 0.019 0.000 1.630 5 R CA -0.404 55.718 56.100 0.036 0.000 1.470 5 R CB 0.475 30.800 30.300 0.042 0.000 1.178 5 R HN 0.841 nan 8.270 nan 0.000 0.591 6 K N 2.933 123.340 120.400 0.012 0.000 2.368 6 K HA 0.196 4.497 4.320 -0.031 0.000 0.282 6 K C -0.339 176.255 176.600 -0.009 0.000 1.035 6 K CA -0.201 56.087 56.287 0.002 0.000 0.973 6 K CB 0.816 33.316 32.500 0.001 0.000 0.957 6 K HN 0.352 nan 8.250 nan 0.000 0.474 7 V N 0.403 120.305 119.914 -0.019 0.000 3.181 7 V HA 0.628 4.729 4.120 -0.031 0.000 0.308 7 V C -1.176 174.893 176.094 -0.042 0.000 1.214 7 V CA -1.034 61.247 62.300 -0.032 0.000 1.053 7 V CB 2.000 33.798 31.823 -0.041 0.000 1.069 7 V HN 0.397 nan 8.190 nan 0.000 0.441 8 V N 1.294 121.178 119.914 -0.050 0.000 2.555 8 V HA 0.991 5.092 4.120 -0.031 0.000 0.302 8 V C 0.428 176.474 176.094 -0.079 0.000 1.038 8 V CA 0.384 62.649 62.300 -0.059 0.000 0.887 8 V CB 1.109 32.904 31.823 -0.047 0.000 0.991 8 V HN 1.608 nan 8.190 nan 0.000 0.434 9 A N 3.591 126.349 122.820 -0.102 0.000 2.569 9 A HA 0.932 5.233 4.320 -0.031 0.000 0.290 9 A C -1.031 176.469 177.584 -0.139 0.000 1.136 9 A CA -0.642 51.316 52.037 -0.132 0.000 0.710 9 A CB 2.116 21.014 19.000 -0.170 0.000 1.303 9 A HN 0.791 nan 8.150 nan 0.000 0.413 10 E N 0.056 120.168 120.200 -0.146 0.000 2.292 10 E HA 0.626 4.958 4.350 -0.031 0.000 0.272 10 E C -1.944 174.575 176.600 -0.134 0.000 0.881 10 E CA -0.486 55.839 56.400 -0.126 0.000 0.754 10 E CB 2.174 31.827 29.700 -0.078 0.000 1.201 10 E HN 0.488 nan 8.360 nan 0.000 0.425 11 V N 2.361 122.208 119.914 -0.112 0.000 2.876 11 V HA 0.596 4.697 4.120 -0.031 0.000 0.312 11 V C -0.885 175.276 176.094 0.113 0.000 1.085 11 V CA -0.684 61.613 62.300 -0.004 0.000 0.945 11 V CB 2.104 33.924 31.823 -0.005 0.000 1.017 11 V HN 0.770 nan 8.190 nan 0.000 0.428 12 S N 3.951 119.768 115.700 0.194 0.000 2.619 12 S HA 0.727 5.179 4.470 -0.031 0.000 0.280 12 S C -1.308 173.434 174.600 0.237 0.000 1.150 12 S CA -0.703 57.612 58.200 0.192 0.000 0.978 12 S CB 1.656 64.928 63.200 0.120 0.000 1.041 12 S HN 0.423 nan 8.310 nan 0.000 0.485 13 I N 4.269 124.970 120.570 0.219 0.000 2.359 13 I HA 0.392 4.544 4.170 -0.031 0.000 0.284 13 I C -0.891 175.292 176.117 0.109 0.000 1.018 13 I CA -0.829 60.572 61.300 0.170 0.000 1.173 13 I CB 1.064 39.147 38.000 0.138 0.000 1.326 13 I HN 0.662 nan 8.210 nan 0.000 0.462 14 I N 8.820 129.442 120.570 0.087 0.000 2.354 14 I HA 0.345 4.497 4.170 -0.031 0.000 0.286 14 I C -2.235 173.878 176.117 -0.006 0.000 1.007 14 I CA -2.478 58.852 61.300 0.049 0.000 1.167 14 I CB 1.469 39.502 38.000 0.055 0.000 1.320 14 I HN 0.192 nan 8.210 nan 0.000 0.458 15 P HA 0.339 nan 4.420 nan 0.000 0.284 15 P C -0.951 176.278 177.300 -0.118 0.000 1.253 15 P CA -0.586 62.409 63.100 -0.175 0.000 0.800 15 P CB 1.805 33.252 31.700 -0.423 0.000 0.961 16 L N 2.761 123.918 121.223 -0.109 0.000 2.287 16 L HA 0.597 4.919 4.340 -0.031 0.000 0.287 16 L C 1.025 177.851 176.870 -0.073 0.000 1.022 16 L CA 0.392 55.193 54.840 -0.065 0.000 0.814 16 L CB 0.610 42.647 42.059 -0.037 0.000 1.217 16 L HN 0.803 nan 8.230 nan 0.000 0.420 17 G N 2.844 111.617 108.800 -0.046 0.000 2.956 17 G HA2 -0.134 3.808 3.960 -0.031 0.000 0.263 17 G HA3 -0.134 3.808 3.960 -0.031 0.000 0.263 17 G C 0.296 175.181 174.900 -0.025 0.000 1.090 17 G CA -0.404 44.676 45.100 -0.032 0.000 1.185 17 G HN 0.470 nan 8.290 nan 0.000 0.566 18 K N -0.594 119.812 120.400 0.010 0.000 2.596 18 K HA 0.349 4.651 4.320 -0.031 0.000 0.202 18 K C 1.057 177.703 176.600 0.076 0.000 1.638 18 K CA 0.688 57.011 56.287 0.060 0.000 1.022 18 K CB 0.893 33.471 32.500 0.129 0.000 1.382 18 K HN 1.945 nan 8.250 nan 0.000 0.622 19 G N 1.209 110.041 108.800 0.053 0.000 2.462 19 G HA2 0.129 4.071 3.960 -0.031 0.000 0.124 19 G HA3 0.129 4.071 3.960 -0.031 0.000 0.124 19 G C 0.621 175.549 174.900 0.046 0.000 1.062 19 G CA 0.402 45.529 45.100 0.045 0.000 0.764 19 G HN 0.479 nan 8.290 nan 0.000 0.485 20 A N -1.267 121.579 122.820 0.043 0.000 2.630 20 A HA -0.244 4.057 4.320 -0.031 0.000 0.234 20 A C 1.808 179.424 177.584 0.052 0.000 0.442 20 A CA 2.675 54.736 52.037 0.041 0.000 1.108 20 A CB -1.702 17.316 19.000 0.029 0.000 1.405 20 A HN 2.413 nan 8.150 nan 0.000 0.690 21 S N -0.408 115.326 115.700 0.056 0.000 2.416 21 S HA 0.477 4.928 4.470 -0.031 0.000 0.287 21 S C 0.609 175.268 174.600 0.097 0.000 1.139 21 S CA 0.277 58.510 58.200 0.054 0.000 1.058 21 S CB 0.860 64.077 63.200 0.028 0.000 0.967 21 S HN 1.792 nan 8.310 nan 0.000 0.495 22 V N 2.946 122.931 119.914 0.118 0.000 3.166 22 V HA 0.247 4.348 4.120 -0.031 0.000 0.332 22 V C 1.447 177.620 176.094 0.131 0.000 1.434 22 V CA 0.331 62.776 62.300 0.242 0.000 1.121 22 V CB -0.469 31.520 31.823 0.276 0.000 1.062 22 V HN 0.797 nan 8.190 nan 0.000 0.489 23 S N 2.426 118.145 115.700 0.031 0.000 2.387 23 S HA -0.302 4.150 4.470 -0.031 0.000 0.230 23 S C 1.861 176.424 174.600 -0.062 0.000 1.035 23 S CA 1.921 60.121 58.200 -0.001 0.000 1.014 23 S CB -0.648 62.545 63.200 -0.010 0.000 0.836 23 S HN 0.906 nan 8.310 nan 0.000 0.466 24 K N 0.203 120.490 120.400 -0.187 0.000 2.147 24 K HA -0.113 4.189 4.320 -0.031 0.000 0.205 24 K C 1.686 178.122 176.600 -0.274 0.000 1.049 24 K CA 1.422 57.541 56.287 -0.279 0.000 0.936 24 K CB -0.627 31.618 32.500 -0.425 0.000 0.722 24 K HN 0.449 nan 8.250 nan 0.000 0.446 25 Y N 1.517 121.803 120.300 -0.023 0.000 2.243 25 Y HA -0.066 4.465 4.550 -0.031 0.000 0.293 25 Y C 2.489 178.367 175.900 -0.037 0.000 1.124 25 Y CA 0.360 58.439 58.100 -0.035 0.000 1.159 25 Y CB -0.509 37.932 38.460 -0.031 0.000 1.008 25 Y HN -0.185 nan 8.280 nan 0.000 0.527 26 V N 0.422 120.413 119.914 0.129 0.000 2.343 26 V HA -0.296 3.805 4.120 -0.031 0.000 0.247 26 V C 2.378 178.491 176.094 0.032 0.000 1.051 26 V CA 2.095 64.446 62.300 0.084 0.000 1.036 26 V CB -0.539 31.337 31.823 0.088 0.000 0.654 26 V HN 0.317 nan 8.190 nan 0.000 0.451 27 K N 0.067 120.470 120.400 0.005 0.000 2.097 27 K HA -0.189 4.113 4.320 -0.031 0.000 0.206 27 K C 2.233 178.807 176.600 -0.043 0.000 1.049 27 K CA 1.386 57.665 56.287 -0.014 0.000 0.933 27 K CB -0.075 32.408 32.500 -0.030 0.000 0.717 27 K HN 0.385 nan 8.250 nan 0.000 0.442 28 K N -0.057 120.313 120.400 -0.050 0.000 2.057 28 K HA -0.107 4.195 4.320 -0.031 0.000 0.207 28 K C 2.137 178.651 176.600 -0.142 0.000 1.049 28 K CA 1.207 57.453 56.287 -0.068 0.000 0.931 28 K CB -0.131 32.352 32.500 -0.028 0.000 0.714 28 K HN 0.184 nan 8.250 nan 0.000 0.440 29 A N 1.515 124.228 122.820 -0.179 0.000 1.902 29 A HA -0.158 4.143 4.320 -0.031 0.000 0.217 29 A C 2.094 179.191 177.584 -0.811 0.000 1.181 29 A CA 1.314 53.090 52.037 -0.435 0.000 0.623 29 A CB -0.603 18.226 19.000 -0.285 0.000 0.818 29 A HN 0.187 nan 8.150 nan 0.000 0.443 30 I N -0.357 119.993 120.570 -0.367 0.000 2.226 30 I HA -0.218 3.933 4.170 -0.031 0.000 0.245 30 I C 2.358 178.425 176.117 -0.083 0.000 1.100 30 I CA 1.221 62.452 61.300 -0.115 0.000 1.374 30 I CB -0.371 37.681 38.000 0.087 0.000 1.057 30 I HN 0.280 nan 8.210 nan 0.000 0.413 31 E N 0.498 120.642 120.200 -0.095 0.000 2.153 31 E HA -0.144 4.187 4.350 -0.031 0.000 0.194 31 E C 2.416 178.998 176.600 -0.029 0.000 0.988 31 E CA 0.973 57.352 56.400 -0.034 0.000 0.811 31 E CB -0.401 29.277 29.700 -0.036 0.000 0.746 31 E HN 0.329 nan 8.360 nan 0.000 0.466 32 V N 1.010 120.843 119.914 -0.134 0.000 2.295 32 V HA -0.236 3.865 4.120 -0.031 0.000 0.246 32 V C 2.082 178.275 176.094 0.165 0.000 1.049 32 V CA 1.567 63.842 62.300 -0.042 0.000 1.024 32 V CB -0.619 31.113 31.823 -0.152 0.000 0.648 32 V HN 0.100 nan 8.190 nan 0.000 0.447 33 F N 0.846 120.896 119.950 0.168 0.000 2.126 33 F HA -0.148 4.367 4.527 -0.021 0.000 0.299 33 F C 2.290 178.221 175.800 0.218 0.000 1.096 33 F CA 1.129 59.228 58.000 0.166 0.000 1.255 33 F CB -1.043 38.009 39.000 0.087 0.000 0.997 33 F HN 0.113 nan 8.300 nan 0.000 0.479 34 K N 0.360 120.951 120.400 0.320 0.000 2.360 34 K HA -0.146 4.156 4.320 -0.031 0.000 0.201 34 K C 1.708 178.407 176.600 0.166 0.000 1.046 34 K CA 0.917 57.329 56.287 0.209 0.000 0.945 34 K CB -0.221 32.358 32.500 0.132 0.000 0.750 34 K HN 0.309 nan 8.250 nan 0.000 0.464 35 K N -0.142 120.359 120.400 0.169 0.000 2.432 35 K HA -0.032 4.269 4.320 -0.031 0.000 0.196 35 K C 0.087 176.646 176.600 -0.069 0.000 1.038 35 K CA 0.599 56.895 56.287 0.015 0.000 0.986 35 K CB 0.109 32.562 32.500 -0.078 0.000 0.782 35 K HN 0.058 nan 8.250 nan 0.000 0.485 36 Y N 0.626 120.979 120.300 0.087 0.000 2.403 36 Y HA 0.065 4.601 4.550 -0.025 0.000 0.323 36 Y C 0.554 176.493 175.900 0.066 0.000 1.226 36 Y CA -1.321 56.827 58.100 0.080 0.000 1.235 36 Y CB 0.656 39.178 38.460 0.103 0.000 1.248 36 Y HN -0.147 nan 8.280 nan 0.000 0.489 37 D N 2.338 122.857 120.400 0.198 0.000 2.688 37 D HA 0.221 4.842 4.640 -0.031 0.000 0.228 37 D C -1.268 175.106 176.300 0.122 0.000 1.116 37 D CA 0.418 54.492 54.000 0.123 0.000 1.023 37 D CB -0.907 39.945 40.800 0.087 0.000 1.100 37 D HN 0.367 nan 8.370 nan 0.000 0.487 38 L N 1.000 122.302 121.223 0.131 0.000 2.370 38 L HA 0.418 4.740 4.340 -0.031 0.000 0.266 38 L C 0.314 177.224 176.870 0.066 0.000 1.002 38 L CA -1.215 53.677 54.840 0.086 0.000 0.818 38 L CB 2.224 44.331 42.059 0.080 0.000 1.325 38 L HN -0.127 nan 8.230 nan 0.000 0.418 39 K N 1.712 122.133 120.400 0.035 0.000 2.339 39 K HA 0.468 4.770 4.320 -0.031 0.000 0.286 39 K C -1.245 175.367 176.600 0.019 0.000 1.050 39 K CA -0.360 55.944 56.287 0.028 0.000 0.956 39 K CB 1.033 33.542 32.500 0.014 0.000 0.990 39 K HN 0.379 nan 8.250 nan 0.000 0.475 40 V N 4.982 124.918 119.914 0.037 0.000 2.409 40 V HA 0.257 4.359 4.120 -0.031 0.000 0.291 40 V C -0.715 175.400 176.094 0.034 0.000 1.020 40 V CA -0.707 61.616 62.300 0.038 0.000 0.848 40 V CB 1.532 33.417 31.823 0.104 0.000 0.990 40 V HN 0.784 nan 8.190 nan 0.000 0.430 41 E N 2.837 123.045 120.200 0.013 0.000 2.267 41 E HA 0.328 4.659 4.350 -0.031 0.000 0.248 41 E C -0.582 176.031 176.600 0.021 0.000 0.899 41 E CA -0.365 56.045 56.400 0.017 0.000 0.764 41 E CB 2.046 31.748 29.700 0.003 0.000 1.227 41 E HN 0.576 nan 8.360 nan 0.000 0.421 42 T N 3.038 117.618 114.554 0.044 0.000 2.856 42 T HA 0.285 4.617 4.350 -0.031 0.000 0.292 42 T C 0.374 175.098 174.700 0.040 0.000 0.980 42 T CA -0.438 61.695 62.100 0.056 0.000 1.091 42 T CB 0.407 69.326 68.868 0.085 0.000 0.936 42 T HN 0.482 nan 8.240 nan 0.000 0.503 43 N N 0.725 119.447 118.700 0.037 0.000 2.653 43 N HA 0.623 5.345 4.740 -0.031 0.000 0.294 43 N C 0.903 176.434 175.510 0.036 0.000 1.305 43 N CA -0.831 52.236 53.050 0.029 0.000 0.827 43 N CB 0.543 39.041 38.487 0.018 0.000 1.415 43 N HN 0.374 nan 8.380 nan 0.000 0.546 44 A N -0.811 122.026 122.820 0.029 0.000 2.121 44 A HA 0.023 4.325 4.320 -0.031 0.000 0.218 44 A C 1.072 178.677 177.584 0.036 0.000 1.154 44 A CA 1.006 53.062 52.037 0.032 0.000 0.679 44 A CB -0.595 18.420 19.000 0.025 0.000 0.795 44 A HN 0.622 nan 8.150 nan 0.000 0.458 45 M N -1.693 117.927 119.600 0.035 0.000 2.306 45 M HA 0.279 4.741 4.480 -0.031 0.000 0.292 45 M C 0.690 177.018 176.300 0.046 0.000 1.018 45 M CA 0.858 56.180 55.300 0.037 0.000 1.007 45 M CB 0.181 32.797 32.600 0.026 0.000 1.510 45 M HN 0.401 nan 8.290 nan 0.000 0.537 46 G N -0.159 108.672 108.800 0.052 0.000 2.317 46 G HA2 0.337 4.279 3.960 -0.031 0.000 0.293 46 G HA3 0.337 4.279 3.960 -0.031 0.000 0.293 46 G C -1.582 173.351 174.900 0.056 0.000 1.287 46 G CA -0.521 44.616 45.100 0.063 0.000 0.850 46 G HN -0.054 nan 8.290 nan 0.000 0.515 47 T N 0.181 114.756 114.554 0.035 0.000 2.841 47 T HA 0.590 4.921 4.350 -0.031 0.000 0.285 47 T C -0.344 174.294 174.700 -0.104 0.000 0.991 47 T CA -0.325 61.770 62.100 -0.007 0.000 0.966 47 T CB 1.783 70.676 68.868 0.042 0.000 0.962 47 T HN 0.579 nan 8.240 nan 0.000 0.438 48 V N 5.016 124.883 119.914 -0.079 0.000 2.509 48 V HA 0.538 4.639 4.120 -0.031 0.000 0.284 48 V C -0.205 175.814 176.094 -0.125 0.000 1.047 48 V CA -0.558 61.683 62.300 -0.097 0.000 0.952 48 V CB 1.113 32.903 31.823 -0.055 0.000 0.988 48 V HN 0.673 nan 8.190 nan 0.000 0.469 49 L N 4.108 125.240 121.223 -0.151 0.000 2.370 49 L HA 0.704 5.026 4.340 -0.031 0.000 0.266 49 L C -0.374 176.441 176.870 -0.091 0.000 1.002 49 L CA -0.466 54.288 54.840 -0.144 0.000 0.818 49 L CB 2.201 44.120 42.059 -0.233 0.000 1.325 49 L HN 0.632 nan 8.230 nan 0.000 0.418 50 E N 1.266 121.433 120.200 -0.055 0.000 2.263 50 E HA 0.695 5.027 4.350 -0.031 0.000 0.268 50 E C -0.842 175.749 176.600 -0.015 0.000 0.884 50 E CA -0.338 56.041 56.400 -0.034 0.000 0.766 50 E CB 2.366 32.053 29.700 -0.021 0.000 1.196 50 E HN 0.787 nan 8.360 nan 0.000 0.416 51 G N 3.392 112.184 108.800 -0.013 0.000 2.351 51 G HA2 -0.004 3.937 3.960 -0.031 0.000 0.279 51 G HA3 -0.004 3.937 3.960 -0.031 0.000 0.279 51 G C -1.401 173.503 174.900 0.008 0.000 1.297 51 G CA -0.660 44.445 45.100 0.009 0.000 0.886 51 G HN 0.598 nan 8.290 nan 0.000 0.493 52 D N -0.399 120.018 120.400 0.028 0.000 2.455 52 D HA 0.259 4.880 4.640 -0.031 0.000 0.241 52 D C 1.775 178.082 176.300 0.013 0.000 1.138 52 D CA -0.223 53.795 54.000 0.031 0.000 0.877 52 D CB 1.087 41.921 40.800 0.056 0.000 1.187 52 D HN 0.456 nan 8.370 nan 0.000 0.451 53 L N 3.955 125.182 121.223 0.005 0.000 2.013 53 L HA -0.180 4.141 4.340 -0.031 0.000 0.212 53 L C 1.338 178.204 176.870 -0.007 0.000 1.073 53 L CA 1.972 56.804 54.840 -0.012 0.000 0.753 53 L CB -0.690 41.363 42.059 -0.010 0.000 0.890 53 L HN 0.545 nan 8.230 nan 0.000 0.432 54 D N -0.513 119.896 120.400 0.016 0.000 2.123 54 D HA -0.167 4.454 4.640 -0.031 0.000 0.196 54 D C 2.122 178.442 176.300 0.034 0.000 0.992 54 D CA 1.206 55.223 54.000 0.028 0.000 0.833 54 D CB -0.087 40.738 40.800 0.041 0.000 0.954 54 D HN 0.434 nan 8.370 nan 0.000 0.455 55 E N 0.345 120.574 120.200 0.047 0.000 2.110 55 E HA -0.094 4.237 4.350 -0.031 0.000 0.193 55 E C 2.482 179.014 176.600 -0.114 0.000 0.988 55 E CA 0.270 56.706 56.400 0.060 0.000 0.804 55 E CB -0.206 29.580 29.700 0.145 0.000 0.745 55 E HN 0.410 nan 8.360 nan 0.000 0.458 56 I N 0.727 121.246 120.570 -0.084 0.000 2.252 56 I HA -0.250 3.902 4.170 -0.031 0.000 0.245 56 I C 2.410 178.480 176.117 -0.078 0.000 1.102 56 I CA 0.707 61.932 61.300 -0.124 0.000 1.385 56 I CB -0.165 37.769 38.000 -0.111 0.000 1.064 56 I HN 0.045 nan 8.210 nan 0.000 0.414 57 L N 0.362 121.565 121.223 -0.034 0.000 2.046 57 L HA -0.231 4.091 4.340 -0.031 0.000 0.208 57 L C 2.513 179.431 176.870 0.080 0.000 1.077 57 L CA 1.574 56.439 54.840 0.041 0.000 0.747 57 L CB -0.486 41.589 42.059 0.028 0.000 0.896 57 L HN 0.158 nan 8.230 nan 0.000 0.432 58 K N -0.066 120.338 120.400 0.007 0.000 2.057 58 K HA -0.113 4.188 4.320 -0.031 0.000 0.206 58 K C 2.239 178.780 176.600 -0.099 0.000 1.050 58 K CA 1.325 57.626 56.287 0.023 0.000 0.935 58 K CB -0.314 32.262 32.500 0.126 0.000 0.715 58 K HN 0.264 nan 8.250 nan 0.000 0.439 59 A N 1.007 123.541 122.820 -0.478 0.000 1.902 59 A HA -0.189 4.113 4.320 -0.031 0.000 0.217 59 A C 2.028 179.671 177.584 0.098 0.000 1.181 59 A CA 1.280 52.995 52.037 -0.536 0.000 0.623 59 A CB -0.717 17.883 19.000 -0.666 0.000 0.818 59 A HN 0.361 nan 8.150 nan 0.000 0.443 60 F N 0.830 120.779 119.950 -0.000 0.000 2.102 60 F HA -0.164 4.357 4.527 -0.010 0.000 0.298 60 F C 2.193 178.062 175.800 0.114 0.000 1.105 60 F CA 2.258 60.324 58.000 0.109 0.000 1.239 60 F CB -0.308 38.699 39.000 0.011 0.000 0.991 60 F HN 0.237 nan 8.300 nan 0.000 0.474 61 K N 0.342 120.758 120.400 0.027 0.000 2.032 61 K HA -0.282 4.020 4.320 -0.031 0.000 0.209 61 K C 2.259 178.851 176.600 -0.013 0.000 1.048 61 K CA 1.945 58.198 56.287 -0.058 0.000 0.927 61 K CB -0.469 32.058 32.500 0.045 0.000 0.712 61 K HN 0.508 nan 8.250 nan 0.000 0.441 62 E N -0.191 120.036 120.200 0.044 0.000 2.077 62 E HA -0.183 4.149 4.350 -0.031 0.000 0.193 62 E C 1.755 178.354 176.600 -0.002 0.000 0.989 62 E CA 1.053 57.488 56.400 0.059 0.000 0.800 62 E CB -0.131 29.667 29.700 0.164 0.000 0.746 62 E HN 0.432 nan 8.360 nan 0.000 0.452 63 A N 0.371 123.179 122.820 -0.019 0.000 1.898 63 A HA -0.225 4.076 4.320 -0.031 0.000 0.216 63 A C 2.001 179.526 177.584 -0.099 0.000 1.181 63 A CA 1.881 53.849 52.037 -0.116 0.000 0.620 63 A CB -0.976 17.919 19.000 -0.175 0.000 0.819 63 A HN 0.552 nan 8.150 nan 0.000 0.442 64 H N 0.251 119.182 119.070 -0.232 0.000 2.319 64 H HA -0.079 4.460 4.556 -0.028 0.000 0.299 64 H C 2.196 177.425 175.328 -0.164 0.000 1.092 64 H CA 2.205 58.097 56.048 -0.261 0.000 1.302 64 H CB -0.210 29.276 29.762 -0.459 0.000 1.373 64 H HN 0.372 nan 8.280 nan 0.000 0.497 65 S N -0.677 114.915 115.700 -0.180 0.000 2.382 65 S HA -0.158 4.293 4.470 -0.031 0.000 0.228 65 S C 2.113 176.617 174.600 -0.160 0.000 1.027 65 S CA 1.472 59.562 58.200 -0.183 0.000 0.991 65 S CB -0.336 62.835 63.200 -0.048 0.000 0.823 65 S HN 0.601 nan 8.310 nan 0.000 0.469 66 T N 2.067 116.553 114.554 -0.113 0.000 2.708 66 T HA -0.052 4.280 4.350 -0.031 0.000 0.266 66 T C 1.935 176.584 174.700 -0.085 0.000 1.037 66 T CA 1.248 63.300 62.100 -0.080 0.000 1.146 66 T CB -0.418 68.412 68.868 -0.062 0.000 0.865 66 T HN 0.198 nan 8.240 nan 0.000 0.435 67 V N 1.465 121.308 119.914 -0.119 0.000 2.427 67 V HA -0.057 4.045 4.120 -0.031 0.000 0.248 67 V C 2.342 178.313 176.094 -0.205 0.000 1.051 67 V CA 1.025 63.259 62.300 -0.111 0.000 1.048 67 V CB -0.604 31.147 31.823 -0.119 0.000 0.666 67 V HN 0.320 nan 8.190 nan 0.000 0.456 68 L N 1.111 122.164 121.223 -0.283 0.000 2.201 68 L HA -0.113 4.208 4.340 -0.031 0.000 0.212 68 L C 2.022 178.788 176.870 -0.173 0.000 1.105 68 L CA 1.985 56.654 54.840 -0.284 0.000 0.775 68 L CB -1.079 40.744 42.059 -0.392 0.000 0.913 68 L HN 0.426 nan 8.230 nan 0.000 0.440 69 N N -0.599 118.024 118.700 -0.128 0.000 2.289 69 N HA -0.184 4.537 4.740 -0.031 0.000 0.184 69 N C 1.128 176.609 175.510 -0.049 0.000 1.016 69 N CA 1.623 54.629 53.050 -0.073 0.000 0.872 69 N CB -0.037 38.421 38.487 -0.048 0.000 0.973 69 N HN 0.398 nan 8.380 nan 0.000 0.433 70 D N -0.733 119.639 120.400 -0.046 0.000 2.379 70 D HA 0.085 4.706 4.640 -0.031 0.000 0.208 70 D C 0.262 176.522 176.300 -0.066 0.000 1.065 70 D CA 0.232 54.235 54.000 0.005 0.000 0.848 70 D CB 0.626 41.528 40.800 0.171 0.000 0.949 70 D HN 0.233 nan 8.370 nan 0.000 0.509 71 V N -2.562 117.256 119.914 -0.160 0.000 3.167 71 V HA 0.443 4.545 4.120 -0.031 0.000 0.310 71 V C 0.244 176.257 176.094 -0.133 0.000 1.207 71 V CA -0.789 61.400 62.300 -0.185 0.000 1.059 71 V CB 2.318 33.940 31.823 -0.336 0.000 1.079 71 V HN -0.358 nan 8.190 nan 0.000 0.446 72 D N 0.106 120.442 120.400 -0.107 0.000 2.305 72 D HA 0.157 4.779 4.640 -0.031 0.000 0.206 72 D C 0.702 176.956 176.300 -0.076 0.000 0.974 72 D CA 0.979 54.934 54.000 -0.076 0.000 0.871 72 D CB 0.576 41.345 40.800 -0.052 0.000 0.947 72 D HN 0.585 nan 8.370 nan 0.000 0.516 73 R N 0.026 120.469 120.500 -0.094 0.000 2.604 73 R HA 0.451 4.773 4.340 -0.031 0.000 0.270 73 R C -2.115 174.133 176.300 -0.087 0.000 1.052 73 R CA -0.443 55.616 56.100 -0.069 0.000 0.902 73 R CB 1.940 32.217 30.300 -0.038 0.000 1.233 73 R HN -0.250 nan 8.270 nan 0.000 0.455 74 V N 3.575 123.462 119.914 -0.046 0.000 2.760 74 V HA 0.462 4.564 4.120 -0.031 0.000 0.309 74 V C -0.856 175.307 176.094 0.113 0.000 1.077 74 V CA -0.825 61.462 62.300 -0.021 0.000 0.910 74 V CB 2.252 33.985 31.823 -0.151 0.000 1.008 74 V HN 0.509 nan 8.190 nan 0.000 0.424 75 V N 3.135 123.103 119.914 0.090 0.000 2.350 75 V HA 0.537 4.639 4.120 -0.031 0.000 0.285 75 V C -0.011 176.160 176.094 0.128 0.000 1.014 75 V CA -0.150 62.209 62.300 0.098 0.000 0.831 75 V CB 1.653 33.513 31.823 0.061 0.000 1.000 75 V HN 0.914 nan 8.190 nan 0.000 0.433 76 S N 3.022 118.807 115.700 0.142 0.000 2.482 76 S HA 0.688 5.139 4.470 -0.031 0.000 0.303 76 S C -0.215 174.588 174.600 0.340 0.000 1.091 76 S CA -0.587 57.741 58.200 0.215 0.000 1.057 76 S CB 1.834 65.064 63.200 0.049 0.000 1.031 76 S HN 0.685 nan 8.310 nan 0.000 0.485 77 S N 2.067 117.978 115.700 0.351 0.000 2.500 77 S HA 0.698 5.150 4.470 -0.031 0.000 0.301 77 S C -1.200 173.403 174.600 0.006 0.000 1.092 77 S CA -0.631 57.673 58.200 0.174 0.000 1.030 77 S CB 1.297 64.544 63.200 0.079 0.000 1.031 77 S HN 0.564 nan 8.310 nan 0.000 0.483 78 L N 3.003 124.020 121.223 -0.343 0.000 2.410 78 L HA 0.686 5.008 4.340 -0.031 0.000 0.270 78 L C -0.958 175.707 176.870 -0.341 0.000 0.983 78 L CA -0.261 54.211 54.840 -0.613 0.000 0.822 78 L CB 1.510 42.719 42.059 -1.416 0.000 1.285 78 L HN 0.646 nan 8.230 nan 0.000 0.409 79 K N 5.649 125.901 120.400 -0.248 0.000 2.471 79 K HA 0.621 4.923 4.320 -0.031 0.000 0.252 79 K C -1.663 174.843 176.600 -0.157 0.000 0.938 79 K CA -0.679 55.508 56.287 -0.167 0.000 0.796 79 K CB 1.305 33.739 32.500 -0.110 0.000 1.161 79 K HN 0.573 nan 8.250 nan 0.000 0.425 80 I N 2.702 123.191 120.570 -0.135 0.000 2.441 80 I HA 0.304 4.455 4.170 -0.031 0.000 0.295 80 I C -0.667 175.402 176.117 -0.079 0.000 0.994 80 I CA -0.572 60.661 61.300 -0.111 0.000 1.144 80 I CB 1.681 39.616 38.000 -0.109 0.000 1.314 80 I HN 0.693 nan 8.210 nan 0.000 0.445 81 D N 5.256 125.615 120.400 -0.067 0.000 2.505 81 D HA 0.312 4.934 4.640 -0.031 0.000 0.250 81 D C -0.838 175.437 176.300 -0.042 0.000 1.164 81 D CA -0.170 53.800 54.000 -0.050 0.000 0.870 81 D CB 1.408 42.181 40.800 -0.046 0.000 1.160 81 D HN 0.631 nan 8.370 nan 0.000 0.549 82 E N 3.447 123.626 120.200 -0.036 0.000 2.272 82 E HA 0.531 4.863 4.350 -0.031 0.000 0.269 82 E C -0.858 175.729 176.600 -0.022 0.000 0.877 82 E CA -0.831 55.552 56.400 -0.028 0.000 0.755 82 E CB 1.674 31.358 29.700 -0.028 0.000 1.192 82 E HN 0.474 nan 8.360 nan 0.000 0.422 83 R N 2.607 123.096 120.500 -0.018 0.000 2.771 83 R HA 0.477 4.798 4.340 -0.031 0.000 0.274 83 R C -0.257 176.036 176.300 -0.012 0.000 0.987 83 R CA -0.948 55.143 56.100 -0.015 0.000 0.908 83 R CB 1.375 31.666 30.300 -0.015 0.000 1.213 83 R HN 0.371 nan 8.270 nan 0.000 0.468 84 K N 0.182 120.576 120.400 -0.010 0.000 2.352 84 K HA -0.011 4.291 4.320 -0.031 0.000 0.194 84 K C 0.400 176.995 176.600 -0.009 0.000 1.038 84 K CA 0.713 56.995 56.287 -0.008 0.000 1.023 84 K CB 0.353 32.849 32.500 -0.007 0.000 0.840 84 K HN 0.677 nan 8.250 nan 0.000 0.519 85 D N 1.071 121.465 120.400 -0.009 0.000 2.348 85 D HA -0.011 4.611 4.640 -0.031 0.000 0.211 85 D C 0.184 176.479 176.300 -0.009 0.000 0.998 85 D CA 0.419 54.414 54.000 -0.009 0.000 0.873 85 D CB 0.361 41.156 40.800 -0.008 0.000 0.925 85 D HN -0.014 nan 8.370 nan 0.000 0.524 86 K N 0.303 120.697 120.400 -0.010 0.000 2.536 86 K HA 0.215 4.516 4.320 -0.031 0.000 0.269 86 K C -0.684 175.910 176.600 -0.010 0.000 0.965 86 K CA -0.901 55.380 56.287 -0.010 0.000 0.860 86 K CB 2.357 34.851 32.500 -0.010 0.000 1.423 86 K HN 0.031 nan 8.250 nan 0.000 0.438 87 E N 1.121 121.315 120.200 -0.010 0.000 2.413 87 E HA 0.026 4.358 4.350 -0.031 0.000 0.263 87 E C -0.613 175.980 176.600 -0.011 0.000 1.015 87 E CA -0.184 56.211 56.400 -0.010 0.000 0.916 87 E CB 0.297 29.992 29.700 -0.008 0.000 0.947 87 E HN 0.278 nan 8.360 nan 0.000 0.440 88 N N 3.074 121.767 118.700 -0.011 0.000 3.083 88 N HA 0.066 4.788 4.740 -0.031 0.000 0.260 88 N C -0.880 174.621 175.510 -0.015 0.000 1.163 88 N CA 0.039 53.080 53.050 -0.015 0.000 1.060 88 N CB 0.844 39.321 38.487 -0.016 0.000 1.345 88 N HN 0.625 nan 8.380 nan 0.000 0.515 89 T N -2.916 111.630 114.554 -0.013 0.000 2.907 89 T HA 0.492 4.823 4.350 -0.031 0.000 0.292 89 T C 1.516 176.207 174.700 -0.014 0.000 1.043 89 T CA -0.755 61.338 62.100 -0.012 0.000 1.003 89 T CB 1.325 70.188 68.868 -0.008 0.000 1.084 89 T HN 0.039 nan 8.240 nan 0.000 0.483 90 I N 0.596 121.158 120.570 -0.014 0.000 2.315 90 I HA -0.091 4.060 4.170 -0.031 0.000 0.248 90 I C 2.782 178.893 176.117 -0.010 0.000 1.117 90 I CA 1.386 62.678 61.300 -0.014 0.000 1.404 90 I CB -0.226 37.766 38.000 -0.014 0.000 1.071 90 I HN 0.894 nan 8.210 nan 0.000 0.419 91 E N 1.225 121.421 120.200 -0.007 0.000 2.058 91 E HA -0.296 4.036 4.350 -0.031 0.000 0.194 91 E C 2.421 179.018 176.600 -0.006 0.000 0.997 91 E CA 1.385 57.782 56.400 -0.005 0.000 0.801 91 E CB -0.042 29.656 29.700 -0.003 0.000 0.746 91 E HN 0.267 nan 8.360 nan 0.000 0.450 92 R N 0.463 120.958 120.500 -0.007 0.000 2.081 92 R HA -0.132 4.189 4.340 -0.031 0.000 0.235 92 R C 2.237 178.532 176.300 -0.009 0.000 1.131 92 R CA 1.570 57.666 56.100 -0.008 0.000 0.960 92 R CB 0.009 30.304 30.300 -0.008 0.000 0.856 92 R HN 0.069 nan 8.270 nan 0.000 0.436 93 K N 0.338 120.731 120.400 -0.011 0.000 2.063 93 K HA -0.148 4.153 4.320 -0.031 0.000 0.208 93 K C 2.168 178.762 176.600 -0.010 0.000 1.048 93 K CA 1.412 57.692 56.287 -0.012 0.000 0.928 93 K CB -0.160 32.331 32.500 -0.015 0.000 0.713 93 K HN 0.243 nan 8.250 nan 0.000 0.442 94 L N 0.972 122.190 121.223 -0.009 0.000 2.093 94 L HA -0.162 4.159 4.340 -0.031 0.000 0.208 94 L C 2.301 179.168 176.870 -0.005 0.000 1.085 94 L CA 1.265 56.101 54.840 -0.007 0.000 0.755 94 L CB -0.272 41.784 42.059 -0.006 0.000 0.904 94 L HN 0.127 nan 8.230 nan 0.000 0.435 95 K N 0.136 120.533 120.400 -0.005 0.000 2.097 95 K HA -0.083 4.219 4.320 -0.031 0.000 0.205 95 K C 2.212 178.809 176.600 -0.005 0.000 1.050 95 K CA 1.185 57.469 56.287 -0.004 0.000 0.938 95 K CB -0.213 32.284 32.500 -0.004 0.000 0.718 95 K HN 0.247 nan 8.250 nan 0.000 0.442 96 A N 1.895 124.712 122.820 -0.006 0.000 2.019 96 A HA -0.111 4.190 4.320 -0.031 0.000 0.219 96 A C 1.862 179.443 177.584 -0.006 0.000 1.164 96 A CA 1.164 53.197 52.037 -0.006 0.000 0.644 96 A CB -0.660 18.335 19.000 -0.007 0.000 0.805 96 A HN 0.482 nan 8.150 nan 0.000 0.449 97 I N -4.412 116.154 120.570 -0.006 0.000 3.856 97 I HA 0.556 4.707 4.170 -0.031 0.000 0.333 97 I C 0.675 176.789 176.117 -0.004 0.000 1.525 97 I CA 0.021 61.318 61.300 -0.005 0.000 1.173 97 I CB -0.623 37.374 38.000 -0.006 0.000 1.175 97 I HN 0.368 nan 8.210 nan 0.000 0.424 98 G N 0.000 108.798 108.800 -0.004 0.000 5.446 98 G HA2 0.000 3.942 3.960 -0.031 0.000 0.244 98 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 98 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925