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 2eky_1_C DATA FIRST_RESID 2 DATA SEQUENCE IFMRKVVAEV SIIPLGKGAS VSKYVKKAIE VFKKYDLKVE TNAMGTVLEG DATA SEQUENCE DLDEILKAFK EAHSTVLNDV DRVVSSLKID ERKDKENTIE RKLKAIGEL 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 0.000 175.873 176.117 -0.406 0.000 1.063 2 I CA 0.000 61.096 61.300 -0.339 0.000 1.566 2 I CB 0.000 37.665 38.000 -0.559 0.000 1.214 3 F N 3.232 123.190 119.950 0.012 0.000 2.375 3 F HA 0.598 5.124 4.527 -0.001 0.000 0.361 3 F C 0.011 175.819 175.800 0.013 0.000 1.117 3 F CA -0.670 57.337 58.000 0.011 0.000 1.037 3 F CB 1.546 40.553 39.000 0.011 0.000 1.192 3 F HN -0.077 nan 8.300 nan 0.000 0.452 4 M N 5.131 124.840 119.600 0.182 0.000 2.134 4 M HA 0.399 4.878 4.480 -0.002 0.000 0.310 4 M C -0.825 175.528 176.300 0.088 0.000 0.966 4 M CA -0.545 54.820 55.300 0.108 0.000 0.922 4 M CB 1.230 33.868 32.600 0.063 0.000 1.537 4 M HN 0.514 nan 8.290 nan 0.000 0.424 5 R N 4.093 124.634 120.500 0.069 0.000 2.666 5 R HA 0.347 4.686 4.340 -0.002 0.000 0.275 5 R C -0.794 175.520 176.300 0.023 0.000 1.266 5 R CA -0.344 55.780 56.100 0.039 0.000 1.401 5 R CB 0.372 30.688 30.300 0.026 0.000 1.145 5 R HN 0.787 nan 8.270 nan 0.000 0.581 6 K N 2.977 123.389 120.400 0.020 0.000 2.368 6 K HA 0.155 4.474 4.320 -0.002 0.000 0.282 6 K C -0.383 176.213 176.600 -0.006 0.000 1.035 6 K CA -0.288 56.004 56.287 0.008 0.000 0.973 6 K CB 0.799 33.304 32.500 0.009 0.000 0.957 6 K HN 0.371 nan 8.250 nan 0.000 0.474 7 V N 0.489 120.392 119.914 -0.018 0.000 3.181 7 V HA 0.642 4.761 4.120 -0.002 0.000 0.308 7 V C -1.067 175.002 176.094 -0.042 0.000 1.214 7 V CA -1.048 61.233 62.300 -0.031 0.000 1.053 7 V CB 1.979 33.778 31.823 -0.040 0.000 1.069 7 V HN 0.397 nan 8.190 nan 0.000 0.441 8 V N 1.325 121.210 119.914 -0.049 0.000 2.555 8 V HA 0.988 5.107 4.120 -0.002 0.000 0.302 8 V C 0.443 176.492 176.094 -0.076 0.000 1.038 8 V CA 0.411 62.676 62.300 -0.058 0.000 0.887 8 V CB 1.101 32.896 31.823 -0.046 0.000 0.991 8 V HN 1.596 nan 8.190 nan 0.000 0.434 9 A N 3.600 126.362 122.820 -0.097 0.000 2.564 9 A HA 0.930 5.249 4.320 -0.002 0.000 0.288 9 A C -1.059 176.453 177.584 -0.121 0.000 1.164 9 A CA -0.645 51.322 52.037 -0.117 0.000 0.712 9 A CB 2.100 21.011 19.000 -0.148 0.000 1.303 9 A HN 0.784 nan 8.150 nan 0.000 0.418 10 E N 0.027 120.155 120.200 -0.120 0.000 2.275 10 E HA 0.600 4.949 4.350 -0.002 0.000 0.270 10 E C -1.960 174.590 176.600 -0.082 0.000 0.882 10 E CA -0.474 55.870 56.400 -0.093 0.000 0.758 10 E CB 2.140 31.805 29.700 -0.059 0.000 1.195 10 E HN 0.469 nan 8.360 nan 0.000 0.419 11 V N 2.793 122.689 119.914 -0.031 0.000 2.680 11 V HA 0.585 4.704 4.120 -0.002 0.000 0.309 11 V C -0.652 175.530 176.094 0.147 0.000 1.052 11 V CA -0.606 61.747 62.300 0.088 0.000 0.908 11 V CB 1.871 33.822 31.823 0.214 0.000 1.001 11 V HN 0.740 nan 8.190 nan 0.000 0.431 12 S N 4.723 120.535 115.700 0.185 0.000 2.614 12 S HA 0.795 5.264 4.470 -0.002 0.000 0.288 12 S C -1.183 173.535 174.600 0.196 0.000 1.137 12 S CA -0.628 57.668 58.200 0.160 0.000 0.992 12 S CB 1.397 64.659 63.200 0.103 0.000 1.026 12 S HN 0.502 nan 8.310 nan 0.000 0.486 13 I N 3.414 124.084 120.570 0.167 0.000 2.436 13 I HA 0.484 4.653 4.170 -0.002 0.000 0.289 13 I C -0.959 175.215 176.117 0.095 0.000 1.010 13 I CA -0.851 60.534 61.300 0.141 0.000 1.098 13 I CB 1.750 39.821 38.000 0.117 0.000 1.266 13 I HN 0.638 nan 8.210 nan 0.000 0.434 14 I N 8.189 128.805 120.570 0.077 0.000 2.411 14 I HA 0.356 4.525 4.170 -0.002 0.000 0.284 14 I C -2.431 173.690 176.117 0.007 0.000 1.012 14 I CA -1.897 59.432 61.300 0.049 0.000 1.119 14 I CB 1.903 39.933 38.000 0.050 0.000 1.261 14 I HN 0.247 nan 8.210 nan 0.000 0.448 15 P HA 0.347 nan 4.420 nan 0.000 0.285 15 P C -1.104 176.142 177.300 -0.089 0.000 1.259 15 P CA -0.421 62.604 63.100 -0.125 0.000 0.794 15 P CB 1.761 33.300 31.700 -0.269 0.000 0.940 16 L N 1.995 123.160 121.223 -0.096 0.000 2.322 16 L HA 0.629 4.968 4.340 -0.002 0.000 0.269 16 L C 1.613 178.440 176.870 -0.072 0.000 1.012 16 L CA 0.485 55.290 54.840 -0.058 0.000 0.815 16 L CB 0.505 42.544 42.059 -0.034 0.000 1.295 16 L HN 0.779 nan 8.230 nan 0.000 0.438 17 G N 0.368 109.144 108.800 -0.039 0.000 2.176 17 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.253 17 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.253 17 G C 0.768 175.655 174.900 -0.021 0.000 0.979 17 G CA 0.058 45.138 45.100 -0.033 0.000 0.641 17 G HN 0.435 nan 8.290 nan 0.000 0.530 18 K N 0.713 121.106 120.400 -0.012 0.000 2.455 18 K HA 0.495 4.815 4.320 -0.002 0.000 0.206 18 K C 1.338 177.978 176.600 0.066 0.000 1.027 18 K CA 0.616 56.928 56.287 0.042 0.000 1.113 18 K CB 0.438 32.993 32.500 0.092 0.000 0.850 18 K HN 1.655 nan 8.250 nan 0.000 0.503 19 G N 1.069 109.893 108.800 0.039 0.000 2.693 19 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.226 19 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.226 19 G C 0.789 175.718 174.900 0.047 0.000 1.354 19 G CA -0.130 44.994 45.100 0.039 0.000 0.873 19 G HN 0.188 nan 8.290 nan 0.000 0.562 20 A N -0.762 122.082 122.820 0.040 0.000 1.968 20 A HA 0.401 4.720 4.320 -0.002 0.000 0.217 20 A C 1.858 179.471 177.584 0.049 0.000 1.169 20 A CA 2.203 54.263 52.037 0.040 0.000 0.638 20 A CB -0.315 18.701 19.000 0.028 0.000 0.812 20 A HN 1.693 nan 8.150 nan 0.000 0.446 21 S N 0.602 116.333 115.700 0.051 0.000 3.072 21 S HA 0.311 4.780 4.470 -0.002 0.000 0.306 21 S C 0.809 175.459 174.600 0.083 0.000 1.207 21 S CA 0.277 58.504 58.200 0.044 0.000 1.008 21 S CB 0.542 63.752 63.200 0.017 0.000 1.390 21 S HN 0.700 nan 8.310 nan 0.000 0.523 22 V N 0.472 120.449 119.914 0.106 0.000 3.528 22 V HA 0.079 4.198 4.120 -0.002 0.000 0.294 22 V C 1.813 177.985 176.094 0.129 0.000 1.404 22 V CA 0.401 62.833 62.300 0.218 0.000 1.065 22 V CB -0.356 31.591 31.823 0.207 0.000 0.904 22 V HN 0.722 nan 8.190 nan 0.000 0.435 23 S N 2.878 118.597 115.700 0.032 0.000 2.387 23 S HA -0.313 4.156 4.470 -0.002 0.000 0.230 23 S C 1.928 176.495 174.600 -0.055 0.000 1.035 23 S CA 1.933 60.134 58.200 0.003 0.000 1.014 23 S CB -0.745 62.450 63.200 -0.008 0.000 0.836 23 S HN 0.885 nan 8.310 nan 0.000 0.466 24 K N 0.410 120.706 120.400 -0.174 0.000 2.103 24 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 24 K C 1.764 178.209 176.600 -0.258 0.000 1.048 24 K CA 1.663 57.788 56.287 -0.270 0.000 0.930 24 K CB -0.719 31.525 32.500 -0.428 0.000 0.716 24 K HN 0.486 nan 8.250 nan 0.000 0.444 25 Y N 1.613 121.900 120.300 -0.022 0.000 2.206 25 Y HA -0.077 4.472 4.550 -0.002 0.000 0.292 25 Y C 2.581 178.459 175.900 -0.037 0.000 1.123 25 Y CA 0.420 58.499 58.100 -0.034 0.000 1.142 25 Y CB -0.665 37.773 38.460 -0.035 0.000 1.006 25 Y HN -0.200 nan 8.280 nan 0.000 0.518 26 V N 0.601 120.597 119.914 0.137 0.000 2.332 26 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 26 V C 2.182 178.293 176.094 0.028 0.000 1.055 26 V CA 1.990 64.335 62.300 0.076 0.000 1.038 26 V CB -0.647 31.224 31.823 0.080 0.000 0.651 26 V HN 0.376 nan 8.190 nan 0.000 0.450 27 K N 0.016 120.422 120.400 0.010 0.000 2.074 27 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 27 K C 2.243 178.823 176.600 -0.032 0.000 1.048 27 K CA 1.697 57.979 56.287 -0.009 0.000 0.926 27 K CB -0.260 32.226 32.500 -0.023 0.000 0.713 27 K HN 0.459 nan 8.250 nan 0.000 0.444 28 K N 0.293 120.673 120.400 -0.033 0.000 2.057 28 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 28 K C 2.234 178.772 176.600 -0.104 0.000 1.049 28 K CA 1.224 57.482 56.287 -0.049 0.000 0.931 28 K CB -0.146 32.343 32.500 -0.019 0.000 0.714 28 K HN 0.139 nan 8.250 nan 0.000 0.440 29 A N 1.529 124.281 122.820 -0.113 0.000 1.902 29 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 29 A C 2.117 179.400 177.584 -0.500 0.000 1.181 29 A CA 1.263 53.160 52.037 -0.233 0.000 0.623 29 A CB -0.567 18.355 19.000 -0.130 0.000 0.818 29 A HN 0.171 nan 8.150 nan 0.000 0.443 30 I N -0.504 119.885 120.570 -0.302 0.000 2.226 30 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 30 I C 2.415 178.385 176.117 -0.244 0.000 1.100 30 I CA 1.129 62.273 61.300 -0.261 0.000 1.374 30 I CB -0.369 37.664 38.000 0.055 0.000 1.057 30 I HN 0.269 nan 8.210 nan 0.000 0.413 31 E N 0.631 120.743 120.200 -0.146 0.000 2.130 31 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 31 E C 2.397 178.953 176.600 -0.074 0.000 0.998 31 E CA 1.108 57.468 56.400 -0.067 0.000 0.806 31 E CB -0.382 29.289 29.700 -0.049 0.000 0.738 31 E HN 0.328 nan 8.360 nan 0.000 0.459 32 V N 0.997 120.792 119.914 -0.199 0.000 2.392 32 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 32 V C 2.047 178.210 176.094 0.115 0.000 1.059 32 V CA 1.644 63.887 62.300 -0.095 0.000 1.051 32 V CB -0.678 31.028 31.823 -0.196 0.000 0.658 32 V HN 0.139 nan 8.190 nan 0.000 0.455 33 F N 0.566 120.612 119.950 0.160 0.000 2.250 33 F HA -0.115 4.411 4.527 -0.001 0.000 0.301 33 F C 2.206 178.137 175.800 0.217 0.000 1.077 33 F CA 0.714 58.818 58.000 0.172 0.000 1.348 33 F CB -0.865 38.182 39.000 0.079 0.000 1.040 33 F HN 0.159 nan 8.300 nan 0.000 0.509 34 K N 0.815 121.394 120.400 0.298 0.000 2.360 34 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 34 K C 1.536 178.229 176.600 0.155 0.000 1.046 34 K CA 0.819 57.222 56.287 0.192 0.000 0.945 34 K CB -0.481 32.089 32.500 0.115 0.000 0.750 34 K HN 0.356 nan 8.250 nan 0.000 0.464 35 K N -0.145 120.359 120.400 0.173 0.000 2.459 35 K HA 0.029 4.348 4.320 -0.002 0.000 0.193 35 K C 0.011 176.525 176.600 -0.143 0.000 1.030 35 K CA 0.331 56.609 56.287 -0.014 0.000 1.026 35 K CB 0.133 32.564 32.500 -0.114 0.000 0.809 35 K HN 0.046 nan 8.250 nan 0.000 0.504 36 Y N 0.241 120.599 120.300 0.097 0.000 2.496 36 Y HA 0.123 4.672 4.550 -0.001 0.000 0.331 36 Y C 0.210 176.152 175.900 0.071 0.000 1.140 36 Y CA -1.864 56.289 58.100 0.089 0.000 1.166 36 Y CB 0.834 39.365 38.460 0.119 0.000 1.249 36 Y HN -0.158 nan 8.280 nan 0.000 0.479 37 D N 2.268 122.789 120.400 0.202 0.000 2.608 37 D HA 0.283 4.922 4.640 -0.002 0.000 0.224 37 D C -1.257 175.113 176.300 0.116 0.000 1.123 37 D CA 0.464 54.538 54.000 0.122 0.000 1.030 37 D CB -0.800 40.051 40.800 0.084 0.000 1.093 37 D HN 0.404 nan 8.370 nan 0.000 0.497 38 L N 1.285 122.579 121.223 0.119 0.000 2.371 38 L HA 0.478 4.817 4.340 -0.002 0.000 0.262 38 L C 0.339 177.236 176.870 0.044 0.000 1.006 38 L CA -1.205 53.674 54.840 0.065 0.000 0.818 38 L CB 2.191 44.277 42.059 0.044 0.000 1.354 38 L HN -0.165 nan 8.230 nan 0.000 0.415 39 K N 1.331 121.737 120.400 0.010 0.000 2.234 39 K HA 0.537 4.856 4.320 -0.002 0.000 0.282 39 K C -1.137 175.452 176.600 -0.017 0.000 1.039 39 K CA -0.496 55.794 56.287 0.006 0.000 0.928 39 K CB 1.873 34.371 32.500 -0.003 0.000 1.039 39 K HN 0.221 nan 8.250 nan 0.000 0.470 40 V N 3.733 123.650 119.914 0.005 0.000 2.409 40 V HA 0.210 4.329 4.120 -0.002 0.000 0.291 40 V C -0.553 175.546 176.094 0.009 0.000 1.020 40 V CA -0.747 61.550 62.300 -0.006 0.000 0.848 40 V CB 1.588 33.454 31.823 0.071 0.000 0.990 40 V HN 0.680 nan 8.190 nan 0.000 0.430 41 E N 2.703 122.895 120.200 -0.014 0.000 2.331 41 E HA 0.345 4.694 4.350 -0.002 0.000 0.243 41 E C -0.497 176.109 176.600 0.010 0.000 0.925 41 E CA -0.356 56.046 56.400 0.003 0.000 0.760 41 E CB 1.939 31.634 29.700 -0.009 0.000 1.254 41 E HN 0.581 nan 8.360 nan 0.000 0.419 42 T N 2.954 117.531 114.554 0.039 0.000 2.856 42 T HA 0.340 4.690 4.350 -0.002 0.000 0.292 42 T C 0.418 175.141 174.700 0.038 0.000 0.980 42 T CA -0.469 61.664 62.100 0.054 0.000 1.091 42 T CB 0.437 69.357 68.868 0.086 0.000 0.936 42 T HN 0.466 nan 8.240 nan 0.000 0.503 43 N N 0.773 119.495 118.700 0.036 0.000 2.890 43 N HA 0.623 5.362 4.740 -0.002 0.000 0.317 43 N C 0.853 176.383 175.510 0.034 0.000 1.355 43 N CA -0.844 52.223 53.050 0.028 0.000 0.803 43 N CB 0.479 38.976 38.487 0.018 0.000 1.465 43 N HN 0.377 nan 8.380 nan 0.000 0.591 44 A N -0.942 121.894 122.820 0.027 0.000 2.172 44 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 44 A C 1.006 178.609 177.584 0.033 0.000 1.154 44 A CA 0.942 52.996 52.037 0.029 0.000 0.701 44 A CB -0.604 18.410 19.000 0.022 0.000 0.789 44 A HN 0.608 nan 8.150 nan 0.000 0.465 45 M N -1.855 117.765 119.600 0.032 0.000 2.300 45 M HA 0.272 4.751 4.480 -0.002 0.000 0.313 45 M C 0.677 177.004 176.300 0.044 0.000 0.988 45 M CA 0.879 56.200 55.300 0.035 0.000 1.012 45 M CB 0.320 32.935 32.600 0.025 0.000 1.586 45 M HN 0.380 nan 8.290 nan 0.000 0.562 46 G N -0.153 108.677 108.800 0.049 0.000 2.320 46 G HA2 0.370 4.329 3.960 -0.002 0.000 0.296 46 G HA3 0.370 4.329 3.960 -0.002 0.000 0.296 46 G C -1.592 173.344 174.900 0.060 0.000 1.306 46 G CA -0.501 44.636 45.100 0.062 0.000 0.836 46 G HN -0.078 nan 8.290 nan 0.000 0.517 47 T N 0.433 115.022 114.554 0.059 0.000 2.809 47 T HA 0.573 4.922 4.350 -0.002 0.000 0.284 47 T C -0.160 174.492 174.700 -0.080 0.000 0.992 47 T CA -0.308 61.803 62.100 0.018 0.000 0.957 47 T CB 1.636 70.558 68.868 0.092 0.000 0.942 47 T HN 0.540 nan 8.240 nan 0.000 0.439 48 V N 5.332 125.199 119.914 -0.078 0.000 2.546 48 V HA 0.510 4.629 4.120 -0.002 0.000 0.284 48 V C -0.128 175.874 176.094 -0.153 0.000 1.050 48 V CA -0.518 61.722 62.300 -0.101 0.000 0.981 48 V CB 1.022 32.810 31.823 -0.059 0.000 0.990 48 V HN 0.685 nan 8.190 nan 0.000 0.474 49 L N 4.188 125.305 121.223 -0.177 0.000 2.370 49 L HA 0.691 5.031 4.340 -0.002 0.000 0.266 49 L C -0.401 176.398 176.870 -0.120 0.000 1.002 49 L CA -0.463 54.260 54.840 -0.196 0.000 0.818 49 L CB 2.271 44.146 42.059 -0.307 0.000 1.325 49 L HN 0.635 nan 8.230 nan 0.000 0.418 50 E N 1.287 121.436 120.200 -0.085 0.000 2.246 50 E HA 0.712 5.062 4.350 -0.002 0.000 0.266 50 E C -0.840 175.742 176.600 -0.031 0.000 0.880 50 E CA -0.367 56.003 56.400 -0.051 0.000 0.762 50 E CB 2.404 32.084 29.700 -0.033 0.000 1.180 50 E HN 0.782 nan 8.360 nan 0.000 0.416 51 G N 3.301 112.088 108.800 -0.022 0.000 2.333 51 G HA2 0.010 3.969 3.960 -0.002 0.000 0.288 51 G HA3 0.010 3.969 3.960 -0.002 0.000 0.288 51 G C -1.439 173.465 174.900 0.007 0.000 1.286 51 G CA -0.710 44.391 45.100 0.003 0.000 0.865 51 G HN 0.599 nan 8.290 nan 0.000 0.506 52 D N -0.467 119.952 120.400 0.031 0.000 2.455 52 D HA 0.257 4.896 4.640 -0.002 0.000 0.241 52 D C 1.768 178.081 176.300 0.021 0.000 1.138 52 D CA -0.280 53.742 54.000 0.037 0.000 0.877 52 D CB 1.114 41.953 40.800 0.065 0.000 1.187 52 D HN 0.427 nan 8.370 nan 0.000 0.451 53 L N 3.894 125.123 121.223 0.010 0.000 2.013 53 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 53 L C 1.353 178.226 176.870 0.006 0.000 1.073 53 L CA 1.949 56.785 54.840 -0.007 0.000 0.753 53 L CB -0.608 41.444 42.059 -0.012 0.000 0.890 53 L HN 0.546 nan 8.230 nan 0.000 0.432 54 D N -0.585 119.832 120.400 0.028 0.000 2.117 54 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 54 D C 2.104 178.443 176.300 0.066 0.000 0.987 54 D CA 1.139 55.166 54.000 0.046 0.000 0.829 54 D CB -0.040 40.794 40.800 0.057 0.000 0.961 54 D HN 0.426 nan 8.370 nan 0.000 0.460 55 E N 0.462 120.710 120.200 0.081 0.000 2.110 55 E HA -0.082 4.268 4.350 -0.002 0.000 0.193 55 E C 2.476 179.066 176.600 -0.016 0.000 0.988 55 E CA 0.241 56.713 56.400 0.119 0.000 0.804 55 E CB -0.173 29.629 29.700 0.170 0.000 0.745 55 E HN 0.413 nan 8.360 nan 0.000 0.458 56 I N 0.718 121.268 120.570 -0.033 0.000 2.315 56 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 56 I C 2.378 178.481 176.117 -0.024 0.000 1.117 56 I CA 0.666 61.917 61.300 -0.082 0.000 1.404 56 I CB -0.177 37.769 38.000 -0.089 0.000 1.071 56 I HN 0.052 nan 8.210 nan 0.000 0.419 57 L N 0.423 121.652 121.223 0.010 0.000 2.046 57 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 57 L C 2.527 179.469 176.870 0.119 0.000 1.077 57 L CA 1.526 56.412 54.840 0.077 0.000 0.747 57 L CB -0.485 41.605 42.059 0.052 0.000 0.896 57 L HN 0.180 nan 8.230 nan 0.000 0.432 58 K N -0.153 120.285 120.400 0.062 0.000 2.062 58 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 58 K C 2.250 178.824 176.600 -0.044 0.000 1.051 58 K CA 1.186 57.522 56.287 0.081 0.000 0.941 58 K CB -0.210 32.411 32.500 0.203 0.000 0.719 58 K HN 0.246 nan 8.250 nan 0.000 0.440 59 A N 1.183 123.768 122.820 -0.390 0.000 1.933 59 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 59 A C 1.973 179.591 177.584 0.057 0.000 1.175 59 A CA 1.136 52.833 52.037 -0.567 0.000 0.628 59 A CB -0.632 17.939 19.000 -0.716 0.000 0.814 59 A HN 0.351 nan 8.150 nan 0.000 0.444 60 F N 0.866 120.817 119.950 0.001 0.000 2.075 60 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 60 F C 2.174 178.026 175.800 0.088 0.000 1.113 60 F CA 2.227 60.281 58.000 0.091 0.000 1.218 60 F CB -0.341 38.670 39.000 0.018 0.000 0.984 60 F HN 0.220 nan 8.300 nan 0.000 0.472 61 K N 0.358 120.724 120.400 -0.056 0.000 2.032 61 K HA -0.289 4.030 4.320 -0.002 0.000 0.209 61 K C 2.265 178.827 176.600 -0.065 0.000 1.048 61 K CA 2.014 58.225 56.287 -0.127 0.000 0.927 61 K CB -0.476 32.037 32.500 0.022 0.000 0.712 61 K HN 0.532 nan 8.250 nan 0.000 0.441 62 E N -0.243 119.956 120.200 -0.002 0.000 2.072 62 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 62 E C 1.820 178.389 176.600 -0.053 0.000 0.985 62 E CA 0.989 57.398 56.400 0.015 0.000 0.801 62 E CB -0.140 29.628 29.700 0.113 0.000 0.750 62 E HN 0.435 nan 8.360 nan 0.000 0.452 63 A N 0.509 123.275 122.820 -0.090 0.000 1.908 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 63 A C 1.983 179.490 177.584 -0.128 0.000 1.181 63 A CA 2.043 53.982 52.037 -0.163 0.000 0.627 63 A CB -1.012 17.879 19.000 -0.181 0.000 0.818 63 A HN 0.550 nan 8.150 nan 0.000 0.445 64 H N 0.197 119.101 119.070 -0.276 0.000 2.321 64 H HA -0.074 4.481 4.556 -0.001 0.000 0.300 64 H C 2.198 177.417 175.328 -0.182 0.000 1.087 64 H CA 2.206 58.080 56.048 -0.290 0.000 1.319 64 H CB -0.211 29.246 29.762 -0.507 0.000 1.379 64 H HN 0.380 nan 8.280 nan 0.000 0.501 65 S N -0.694 114.890 115.700 -0.193 0.000 2.402 65 S HA -0.150 4.319 4.470 -0.002 0.000 0.229 65 S C 2.099 176.599 174.600 -0.166 0.000 1.021 65 S CA 1.367 59.453 58.200 -0.190 0.000 0.974 65 S CB -0.315 62.852 63.200 -0.055 0.000 0.800 65 S HN 0.575 nan 8.310 nan 0.000 0.484 66 T N 2.110 116.588 114.554 -0.127 0.000 2.746 66 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 66 T C 1.917 176.559 174.700 -0.095 0.000 1.039 66 T CA 1.217 63.262 62.100 -0.092 0.000 1.142 66 T CB -0.353 68.466 68.868 -0.082 0.000 0.866 66 T HN 0.206 nan 8.240 nan 0.000 0.444 67 V N 1.295 121.127 119.914 -0.138 0.000 2.379 67 V HA -0.040 4.079 4.120 -0.002 0.000 0.245 67 V C 2.330 178.300 176.094 -0.207 0.000 1.044 67 V CA 0.999 63.220 62.300 -0.133 0.000 1.036 67 V CB -0.597 31.140 31.823 -0.143 0.000 0.664 67 V HN 0.327 nan 8.190 nan 0.000 0.453 68 L N 0.817 121.871 121.223 -0.281 0.000 2.349 68 L HA -0.140 4.199 4.340 -0.002 0.000 0.220 68 L C 1.845 178.615 176.870 -0.166 0.000 1.130 68 L CA 1.766 56.447 54.840 -0.264 0.000 0.791 68 L CB -1.052 40.806 42.059 -0.335 0.000 0.918 68 L HN 0.318 nan 8.230 nan 0.000 0.444 69 N N -0.512 118.113 118.700 -0.126 0.000 2.309 69 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 69 N C 0.906 176.385 175.510 -0.053 0.000 1.018 69 N CA 1.384 54.390 53.050 -0.073 0.000 0.876 69 N CB 0.040 38.498 38.487 -0.048 0.000 0.972 69 N HN 0.417 nan 8.380 nan 0.000 0.434 70 D N -0.744 119.621 120.400 -0.058 0.000 2.398 70 D HA 0.080 4.719 4.640 -0.002 0.000 0.210 70 D C 0.181 176.410 176.300 -0.118 0.000 1.094 70 D CA 0.178 54.171 54.000 -0.012 0.000 0.839 70 D CB 0.790 41.688 40.800 0.164 0.000 0.963 70 D HN 0.114 nan 8.370 nan 0.000 0.506 71 V N -2.338 117.443 119.914 -0.220 0.000 3.158 71 V HA 0.455 4.574 4.120 -0.002 0.000 0.311 71 V C 0.158 176.152 176.094 -0.166 0.000 1.181 71 V CA -0.760 61.384 62.300 -0.260 0.000 1.054 71 V CB 2.580 34.134 31.823 -0.449 0.000 1.085 71 V HN -0.350 nan 8.190 nan 0.000 0.446 72 D N 0.160 120.480 120.400 -0.133 0.000 2.305 72 D HA 0.175 4.814 4.640 -0.002 0.000 0.206 72 D C 0.676 176.924 176.300 -0.087 0.000 0.974 72 D CA 0.897 54.843 54.000 -0.091 0.000 0.871 72 D CB 0.632 41.395 40.800 -0.062 0.000 0.947 72 D HN 0.599 nan 8.370 nan 0.000 0.516 73 R N 0.030 120.467 120.500 -0.105 0.000 2.626 73 R HA 0.474 4.813 4.340 -0.002 0.000 0.274 73 R C -2.087 174.156 176.300 -0.095 0.000 1.031 73 R CA -0.475 55.578 56.100 -0.077 0.000 0.898 73 R CB 2.049 32.322 30.300 -0.045 0.000 1.222 73 R HN -0.263 nan 8.270 nan 0.000 0.455 74 V N 3.604 123.484 119.914 -0.057 0.000 2.733 74 V HA 0.415 4.534 4.120 -0.002 0.000 0.306 74 V C -0.889 175.265 176.094 0.099 0.000 1.084 74 V CA -0.839 61.440 62.300 -0.035 0.000 0.905 74 V CB 2.158 33.873 31.823 -0.181 0.000 1.010 74 V HN 0.510 nan 8.190 nan 0.000 0.424 75 V N 3.462 123.428 119.914 0.087 0.000 2.334 75 V HA 0.566 4.685 4.120 -0.002 0.000 0.281 75 V C 0.062 176.240 176.094 0.141 0.000 1.016 75 V CA -0.078 62.286 62.300 0.106 0.000 0.832 75 V CB 1.630 33.492 31.823 0.065 0.000 0.999 75 V HN 0.926 nan 8.190 nan 0.000 0.439 76 S N 3.001 118.806 115.700 0.175 0.000 2.503 76 S HA 0.734 5.203 4.470 -0.002 0.000 0.301 76 S C -0.327 174.462 174.600 0.315 0.000 1.087 76 S CA -0.618 57.728 58.200 0.243 0.000 1.042 76 S CB 1.954 65.267 63.200 0.188 0.000 1.043 76 S HN 0.678 nan 8.310 nan 0.000 0.489 77 S N 1.727 117.623 115.700 0.328 0.000 2.521 77 S HA 0.696 5.165 4.470 -0.002 0.000 0.295 77 S C -1.429 173.153 174.600 -0.029 0.000 1.098 77 S CA -0.605 57.681 58.200 0.143 0.000 0.999 77 S CB 1.436 64.674 63.200 0.064 0.000 1.034 77 S HN 0.553 nan 8.310 nan 0.000 0.483 78 L N 3.090 124.086 121.223 -0.378 0.000 2.409 78 L HA 0.651 4.990 4.340 -0.002 0.000 0.272 78 L C -0.887 175.783 176.870 -0.334 0.000 0.980 78 L CA -0.252 54.221 54.840 -0.612 0.000 0.826 78 L CB 1.383 42.623 42.059 -1.364 0.000 1.268 78 L HN 0.642 nan 8.230 nan 0.000 0.407 79 K N 5.752 126.016 120.400 -0.227 0.000 2.376 79 K HA 0.631 4.950 4.320 -0.002 0.000 0.257 79 K C -1.523 174.990 176.600 -0.144 0.000 0.939 79 K CA -0.699 55.497 56.287 -0.153 0.000 0.809 79 K CB 1.216 33.656 32.500 -0.099 0.000 1.121 79 K HN 0.572 nan 8.250 nan 0.000 0.425 80 I N 3.024 123.520 120.570 -0.124 0.000 2.404 80 I HA 0.252 4.421 4.170 -0.002 0.000 0.293 80 I C -0.669 175.403 176.117 -0.074 0.000 0.992 80 I CA -0.660 60.577 61.300 -0.104 0.000 1.149 80 I CB 1.541 39.480 38.000 -0.103 0.000 1.315 80 I HN 0.690 nan 8.210 nan 0.000 0.446 81 D N 5.574 125.936 120.400 -0.064 0.000 2.462 81 D HA 0.330 4.969 4.640 -0.002 0.000 0.245 81 D C -0.722 175.553 176.300 -0.041 0.000 1.122 81 D CA -0.181 53.791 54.000 -0.048 0.000 0.864 81 D CB 1.231 42.005 40.800 -0.044 0.000 1.098 81 D HN 0.629 nan 8.370 nan 0.000 0.541 82 E N 3.425 123.604 120.200 -0.035 0.000 2.272 82 E HA 0.526 4.875 4.350 -0.002 0.000 0.269 82 E C -0.871 175.715 176.600 -0.022 0.000 0.877 82 E CA -0.876 55.507 56.400 -0.028 0.000 0.755 82 E CB 1.551 31.233 29.700 -0.029 0.000 1.192 82 E HN 0.490 nan 8.360 nan 0.000 0.422 83 R N 2.632 123.121 120.500 -0.017 0.000 2.795 83 R HA 0.435 4.774 4.340 -0.002 0.000 0.275 83 R C -0.089 176.205 176.300 -0.010 0.000 0.981 83 R CA -0.863 55.229 56.100 -0.014 0.000 0.917 83 R CB 1.328 31.620 30.300 -0.013 0.000 1.202 83 R HN 0.541 nan 8.270 nan 0.000 0.469 84 K N 0.019 120.414 120.400 -0.008 0.000 2.374 84 K HA 0.060 4.379 4.320 -0.002 0.000 0.202 84 K C -0.058 176.540 176.600 -0.003 0.000 1.040 84 K CA 0.163 56.447 56.287 -0.005 0.000 1.085 84 K CB 0.464 32.961 32.500 -0.005 0.000 0.873 84 K HN 0.702 nan 8.250 nan 0.000 0.539 85 D N 1.307 121.704 120.400 -0.004 0.000 2.327 85 D HA 0.020 4.659 4.640 -0.002 0.000 0.205 85 D C 0.119 176.418 176.300 -0.002 0.000 0.989 85 D CA 0.355 54.353 54.000 -0.003 0.000 0.873 85 D CB 0.337 41.135 40.800 -0.004 0.000 0.955 85 D HN 0.090 nan 8.370 nan 0.000 0.515 86 K N 0.302 120.700 120.400 -0.003 0.000 2.480 86 K HA 0.257 4.576 4.320 -0.002 0.000 0.258 86 K C -0.637 175.962 176.600 -0.003 0.000 0.990 86 K CA -0.905 55.381 56.287 -0.003 0.000 0.857 86 K CB 2.411 34.908 32.500 -0.004 0.000 1.384 86 K HN 0.036 nan 8.250 nan 0.000 0.446 87 E N 1.105 121.304 120.200 -0.002 0.000 2.413 87 E HA 0.026 4.375 4.350 -0.002 0.000 0.263 87 E C -0.647 175.950 176.600 -0.005 0.000 1.015 87 E CA -0.216 56.183 56.400 -0.001 0.000 0.916 87 E CB 0.290 29.990 29.700 -0.000 0.000 0.947 87 E HN 0.246 nan 8.360 nan 0.000 0.440 88 N N 3.272 121.969 118.700 -0.006 0.000 2.719 88 N HA 0.089 4.828 4.740 -0.002 0.000 0.243 88 N C -0.955 174.547 175.510 -0.012 0.000 1.104 88 N CA 0.002 53.046 53.050 -0.011 0.000 0.981 88 N CB 1.057 39.536 38.487 -0.014 0.000 1.290 88 N HN 0.670 nan 8.380 nan 0.000 0.513 89 T N -2.326 112.221 114.554 -0.012 0.000 2.903 89 T HA 0.477 4.826 4.350 -0.002 0.000 0.299 89 T C 1.467 176.158 174.700 -0.015 0.000 1.093 89 T CA -0.754 61.339 62.100 -0.012 0.000 1.002 89 T CB 1.142 70.006 68.868 -0.007 0.000 1.127 89 T HN 0.086 nan 8.240 nan 0.000 0.488 90 I N 0.823 121.383 120.570 -0.016 0.000 2.226 90 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 90 I C 2.791 178.901 176.117 -0.011 0.000 1.100 90 I CA 1.634 62.924 61.300 -0.017 0.000 1.374 90 I CB -0.225 37.764 38.000 -0.018 0.000 1.057 90 I HN 0.918 nan 8.210 nan 0.000 0.413 91 E N 1.322 121.517 120.200 -0.008 0.000 2.038 91 E HA -0.304 4.045 4.350 -0.002 0.000 0.195 91 E C 2.437 179.033 176.600 -0.006 0.000 1.000 91 E CA 1.442 57.839 56.400 -0.005 0.000 0.803 91 E CB -0.088 29.610 29.700 -0.003 0.000 0.750 91 E HN 0.286 nan 8.360 nan 0.000 0.448 92 R N 0.474 120.971 120.500 -0.006 0.000 2.081 92 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 92 R C 2.276 178.572 176.300 -0.007 0.000 1.131 92 R CA 1.653 57.749 56.100 -0.006 0.000 0.960 92 R CB -0.001 30.296 30.300 -0.006 0.000 0.856 92 R HN 0.090 nan 8.270 nan 0.000 0.436 93 K N 0.311 120.705 120.400 -0.010 0.000 2.057 93 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 93 K C 2.171 178.766 176.600 -0.009 0.000 1.049 93 K CA 1.401 57.682 56.287 -0.011 0.000 0.931 93 K CB -0.147 32.344 32.500 -0.015 0.000 0.714 93 K HN 0.229 nan 8.250 nan 0.000 0.440 94 L N 1.043 122.261 121.223 -0.008 0.000 2.056 94 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 94 L C 2.333 179.200 176.870 -0.005 0.000 1.078 94 L CA 1.268 56.105 54.840 -0.007 0.000 0.749 94 L CB -0.339 41.717 42.059 -0.006 0.000 0.901 94 L HN 0.138 nan 8.230 nan 0.000 0.433 95 K N 0.300 120.697 120.400 -0.005 0.000 2.057 95 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 95 K C 2.238 178.836 176.600 -0.004 0.000 1.049 95 K CA 1.364 57.649 56.287 -0.004 0.000 0.931 95 K CB -0.295 32.203 32.500 -0.003 0.000 0.714 95 K HN 0.261 nan 8.250 nan 0.000 0.440 96 A N 1.825 124.642 122.820 -0.005 0.000 2.024 96 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 96 A C 1.942 179.523 177.584 -0.005 0.000 1.164 96 A CA 1.519 53.553 52.037 -0.005 0.000 0.643 96 A CB -0.740 18.257 19.000 -0.006 0.000 0.806 96 A HN 0.508 nan 8.150 nan 0.000 0.451 97 I N -5.303 115.264 120.570 -0.005 0.000 3.941 97 I HA 0.521 4.690 4.170 -0.002 0.000 0.335 97 I C 1.086 177.201 176.117 -0.003 0.000 1.402 97 I CA 0.391 61.688 61.300 -0.005 0.000 1.112 97 I CB -0.168 37.829 38.000 -0.005 0.000 1.043 97 I HN 0.294 nan 8.210 nan 0.000 0.395 98 G N 1.863 110.661 108.800 -0.003 0.000 2.153 98 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.252 98 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.252 98 G C 0.597 175.496 174.900 -0.002 0.000 0.994 98 G CA 0.483 45.581 45.100 -0.002 0.000 0.698 98 G HN 0.497 nan 8.290 nan 0.000 0.521 99 E N -0.654 119.544 120.200 -0.002 0.000 2.502 99 E HA 0.301 4.650 4.350 -0.002 0.000 0.194 99 E C 1.413 178.012 176.600 -0.001 0.000 1.062 99 E CA 0.468 56.867 56.400 -0.002 0.000 0.867 99 E CB 0.309 30.008 29.700 -0.003 0.000 0.888 99 E HN 0.668 nan 8.360 nan 0.000 0.510 100 L N 0.000 121.222 121.223 -0.001 0.000 2.949 100 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 100 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 100 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502