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 3oat_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N 0.249 109.049 108.800 -0.000 0.000 2.600 7 G HA2 0.033 3.993 3.960 -0.000 0.000 0.251 7 G HA3 0.033 3.993 3.960 -0.000 0.000 0.251 7 G C 0.264 175.164 174.900 -0.000 0.000 1.142 7 G CA 0.173 45.273 45.100 -0.000 0.000 0.994 7 G HN 0.901 nan 8.290 nan 0.000 0.511 8 S N -1.020 114.680 115.700 -0.000 0.000 2.640 8 S HA 0.901 5.371 4.470 -0.000 0.000 0.262 8 S C 0.876 175.476 174.600 -0.000 0.000 1.232 8 S CA 1.145 59.345 58.200 -0.000 0.000 0.988 8 S CB 1.662 64.862 63.200 0.000 0.000 1.034 8 S HN 2.047 nan 8.310 nan 0.000 0.569 9 T N -0.154 114.400 114.554 -0.000 0.000 2.589 9 T HA 0.003 4.353 4.350 -0.000 0.000 0.128 9 T C -1.665 173.034 174.700 -0.000 0.000 2.470 9 T CA 0.065 62.165 62.100 -0.000 0.000 1.041 9 T CB -1.135 67.733 68.868 -0.000 0.000 2.569 9 T HN 1.001 nan 8.240 nan 0.000 0.247 10 R N 0.208 120.707 120.500 -0.000 0.000 1.403 10 R HA 0.100 4.440 4.340 -0.000 0.000 0.455 10 R C -1.017 175.283 176.300 -0.001 0.000 1.336 10 R CA 0.863 56.963 56.100 -0.001 0.000 1.354 10 R CB -0.912 29.388 30.300 -0.001 0.000 3.536 10 R HN 0.970 nan 8.270 nan 0.000 0.519 11 N N -0.673 118.026 118.700 -0.001 0.000 2.827 11 N HA 0.270 5.010 4.740 -0.000 0.000 0.248 11 N C -0.420 175.089 175.510 -0.001 0.000 1.074 11 N CA 0.417 53.466 53.050 -0.001 0.000 1.042 11 N CB 1.548 40.035 38.487 -0.000 0.000 1.684 11 N HN 0.755 nan 8.380 nan 0.000 0.542 12 G N 1.396 110.196 108.800 -0.001 0.000 2.825 12 G HA2 0.095 4.055 3.960 -0.000 0.000 0.241 12 G HA3 0.095 4.055 3.960 -0.000 0.000 0.241 12 G C 0.225 175.124 174.900 -0.002 0.000 1.239 12 G CA -0.025 45.074 45.100 -0.002 0.000 0.859 12 G HN 0.720 nan 8.290 nan 0.000 0.598 13 R N -0.019 120.480 120.500 -0.002 0.000 2.674 13 R HA 0.363 4.703 4.340 -0.000 0.000 0.266 13 R C 0.874 177.173 176.300 -0.002 0.000 1.016 13 R CA -0.048 56.051 56.100 -0.002 0.000 1.062 13 R CB 0.696 30.994 30.300 -0.003 0.000 1.142 13 R HN 0.651 nan 8.270 nan 0.000 0.517 14 D N 0.244 120.643 120.400 -0.001 0.000 3.927 14 D HA -0.398 4.242 4.640 -0.000 0.000 0.375 14 D C 0.265 176.565 176.300 -0.001 0.000 0.636 14 D CA 3.100 57.100 54.000 -0.001 0.000 0.895 14 D CB -0.502 40.297 40.800 -0.001 0.000 0.335 14 D HN 0.605 nan 8.370 nan 0.000 0.252 15 S N -2.681 113.018 115.700 -0.002 0.000 1.432 15 S HA -0.217 4.253 4.470 -0.000 0.000 0.249 15 S C 0.449 175.048 174.600 -0.001 0.000 0.776 15 S CA 1.750 59.949 58.200 -0.002 0.000 1.145 15 S CB -0.991 62.208 63.200 -0.001 0.000 1.297 15 S HN 0.574 nan 8.310 nan 0.000 0.502 16 E N -0.365 119.835 120.200 0.001 0.000 3.092 16 E HA -0.244 4.106 4.350 -0.000 0.000 0.398 16 E C 0.556 177.159 176.600 0.005 0.000 1.486 16 E CA 2.343 58.745 56.400 0.003 0.000 1.183 16 E CB -1.930 27.770 29.700 0.002 0.000 1.571 16 E HN 2.357 nan 8.360 nan 0.000 0.502 17 A N 1.684 124.507 122.820 0.005 0.000 2.490 17 A HA 0.152 4.472 4.320 -0.000 0.000 0.684 17 A C 0.227 177.818 177.584 0.013 0.000 0.174 17 A CA 2.887 54.929 52.037 0.008 0.000 0.057 17 A CB -0.944 18.061 19.000 0.007 0.000 3.963 17 A HN 1.788 nan 8.150 nan 0.000 0.547 18 K N -1.554 118.857 120.400 0.019 0.000 10.719 18 K HA 0.120 4.440 4.320 -0.000 0.000 1.185 18 K C -0.325 176.300 176.600 0.042 0.000 2.116 18 K CA 1.174 57.479 56.287 0.029 0.000 0.712 18 K CB -0.643 31.872 32.500 0.024 0.000 1.316 18 K HN 2.029 nan 8.250 nan 0.000 0.443 19 R N 2.377 122.917 120.500 0.067 0.000 2.543 19 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 19 R C 0.610 176.942 176.300 0.053 0.000 1.074 19 R CA -0.031 56.127 56.100 0.097 0.000 1.076 19 R CB 0.267 30.691 30.300 0.206 0.000 0.993 19 R HN 0.505 nan 8.270 nan 0.000 0.459 20 L N 0.801 122.033 121.223 0.014 0.000 2.638 20 L HA 0.333 4.673 4.340 -0.000 0.000 0.195 20 L C 1.271 178.056 176.870 -0.141 0.000 1.065 20 L CA 0.383 55.202 54.840 -0.035 0.000 0.859 20 L CB -0.207 41.830 42.059 -0.038 0.000 1.269 20 L HN 0.882 nan 8.230 nan 0.000 0.484 21 G N -0.013 108.649 108.800 -0.229 0.000 2.588 21 G HA2 0.468 4.428 3.960 -0.000 0.000 0.281 21 G HA3 0.468 4.428 3.960 -0.000 0.000 0.281 21 G C -1.160 173.640 174.900 -0.166 0.000 1.236 21 G CA -0.016 44.758 45.100 -0.545 0.000 0.969 21 G HN -0.026 nan 8.290 nan 0.000 0.504 22 V N -1.006 118.892 119.914 -0.026 0.000 3.265 22 V HA 0.532 4.652 4.120 -0.000 0.000 0.275 22 V C -0.163 176.293 176.094 0.603 0.000 1.684 22 V CA 0.307 62.875 62.300 0.448 0.000 1.032 22 V CB 1.452 33.479 31.823 0.339 0.000 1.250 22 V HN 1.820 nan 8.190 nan 0.000 0.468 23 K N 2.281 122.974 120.400 0.487 0.000 2.413 23 K HA -0.253 4.067 4.320 -0.000 0.000 0.244 23 K C -0.047 176.755 176.600 0.336 0.000 1.515 23 K CA 1.395 57.886 56.287 0.338 0.000 0.820 23 K CB -0.822 31.792 32.500 0.189 0.000 0.792 23 K HN 1.994 nan 8.250 nan 0.000 0.941 24 R N 0.400 121.023 120.500 0.205 0.000 2.756 24 R HA 0.418 4.758 4.340 -0.000 0.000 0.264 24 R C -0.882 175.564 176.300 0.245 0.000 1.026 24 R CA 0.803 57.004 56.100 0.169 0.000 1.121 24 R CB 0.038 30.384 30.300 0.077 0.000 0.999 24 R HN 0.697 nan 8.270 nan 0.000 0.449 25 F N 1.780 121.762 119.950 0.053 0.000 2.701 25 F HA 0.254 4.781 4.527 -0.000 0.000 0.310 25 F C 0.991 176.814 175.800 0.039 0.000 0.975 25 F CA 0.034 58.064 58.000 0.050 0.000 1.118 25 F CB 0.692 39.733 39.000 0.069 0.000 1.399 25 F HN 0.688 nan 8.300 nan 0.000 0.662 26 G N 3.174 112.173 108.800 0.331 0.000 2.803 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.227 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.227 26 G C 1.100 176.108 174.900 0.181 0.000 1.129 26 G CA 0.980 46.210 45.100 0.216 0.000 0.755 26 G HN 2.136 nan 8.290 nan 0.000 0.634 27 G N 0.009 108.927 108.800 0.197 0.000 2.329 27 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.204 27 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.204 27 G C 0.042 174.975 174.900 0.056 0.000 0.435 27 G CA 0.788 45.927 45.100 0.065 0.000 0.977 27 G HN 0.854 nan 8.290 nan 0.000 0.366 28 E N 1.330 121.557 120.200 0.045 0.000 2.421 28 E HA 0.460 4.810 4.350 -0.000 0.000 0.253 28 E C 1.944 178.570 176.600 0.043 0.000 1.277 28 E CA 0.219 56.647 56.400 0.045 0.000 0.968 28 E CB 0.153 29.878 29.700 0.041 0.000 1.040 28 E HN 0.285 nan 8.360 nan 0.000 0.512 29 S N -0.862 114.864 115.700 0.042 0.000 2.428 29 S HA -0.152 4.318 4.470 -0.000 0.000 0.240 29 S C 0.772 175.413 174.600 0.067 0.000 1.036 29 S CA 1.306 59.533 58.200 0.046 0.000 1.009 29 S CB -0.188 63.037 63.200 0.041 0.000 0.803 29 S HN 0.407 nan 8.310 nan 0.000 0.486 30 V N 1.142 121.104 119.914 0.080 0.000 5.311 30 V HA 0.258 4.378 4.120 -0.000 0.000 0.681 30 V C -1.059 175.124 176.094 0.147 0.000 1.990 30 V CA -0.409 61.983 62.300 0.154 0.000 3.447 30 V CB -0.335 31.598 31.823 0.183 0.000 0.511 30 V HN 0.214 nan 8.190 nan 0.000 0.580 31 L N 1.614 122.891 121.223 0.090 0.000 2.421 31 L HA 0.611 4.951 4.340 -0.000 0.000 0.263 31 L C 1.744 178.659 176.870 0.075 0.000 1.122 31 L CA 0.276 55.144 54.840 0.046 0.000 0.804 31 L CB 1.185 43.239 42.059 -0.008 0.000 1.150 31 L HN 0.415 nan 8.230 nan 0.000 0.457 32 A N 1.597 124.438 122.820 0.035 0.000 2.247 32 A HA 0.083 4.403 4.320 -0.000 0.000 0.205 32 A C 1.371 178.972 177.584 0.029 0.000 1.261 32 A CA 0.394 52.462 52.037 0.050 0.000 0.853 32 A CB -1.311 17.689 19.000 0.001 0.000 0.793 32 A HN 0.953 nan 8.150 nan 0.000 0.487 33 G N 0.421 109.214 108.800 -0.011 0.000 2.851 33 G HA2 0.218 4.178 3.960 -0.000 0.000 0.313 33 G HA3 0.218 4.178 3.960 -0.000 0.000 0.313 33 G C 0.339 175.216 174.900 -0.038 0.000 0.375 33 G CA 1.226 46.288 45.100 -0.062 0.000 1.254 33 G HN 1.793 nan 8.290 nan 0.000 0.220 34 S N 1.075 116.771 115.700 -0.007 0.000 3.159 34 S HA -0.179 4.291 4.470 -0.000 0.000 0.833 34 S C 0.242 174.857 174.600 0.025 0.000 0.614 34 S CA 0.038 58.253 58.200 0.025 0.000 1.529 34 S CB -1.398 61.816 63.200 0.024 0.000 1.037 34 S HN 1.193 nan 8.310 nan 0.000 0.862 35 I N 5.882 126.466 120.570 0.024 0.000 3.927 35 I HA 0.335 4.505 4.170 -0.000 0.000 0.332 35 I C 0.526 176.654 176.117 0.019 0.000 1.485 35 I CA -0.503 60.809 61.300 0.020 0.000 1.131 35 I CB 0.057 38.062 38.000 0.009 0.000 1.092 35 I HN 0.703 nan 8.210 nan 0.000 0.410 36 I N 2.296 122.878 120.570 0.020 0.000 2.856 36 I HA -0.034 4.136 4.170 -0.000 0.000 0.312 36 I C 0.761 176.886 176.117 0.013 0.000 1.186 36 I CA -0.023 61.284 61.300 0.012 0.000 2.036 36 I CB -0.647 37.356 38.000 0.005 0.000 1.589 36 I HN -0.053 nan 8.210 nan 0.000 0.968 37 V N 6.061 125.993 119.914 0.029 0.000 3.923 37 V HA -0.012 4.108 4.120 -0.000 0.000 0.292 37 V C 1.252 177.385 176.094 0.064 0.000 1.070 37 V CA -0.347 61.992 62.300 0.066 0.000 1.103 37 V CB -0.030 31.820 31.823 0.044 0.000 1.175 37 V HN 0.837 nan 8.190 nan 0.000 0.471 38 R N 0.151 120.741 120.500 0.151 0.000 3.144 38 R HA -0.200 4.140 4.340 -0.000 0.000 0.255 38 R C 0.193 176.467 176.300 -0.044 0.000 0.949 38 R CA 0.990 57.142 56.100 0.087 0.000 0.649 38 R CB -1.743 28.580 30.300 0.038 0.000 1.229 38 R HN 0.944 nan 8.270 nan 0.000 0.440 39 Q N -0.039 119.643 119.800 -0.197 0.000 1.640 39 Q HA 0.044 4.384 4.340 -0.000 0.000 0.145 39 Q C -0.132 175.557 176.000 -0.519 0.000 0.516 39 Q CA -0.414 55.224 55.803 -0.275 0.000 0.836 39 Q CB 0.457 29.104 28.738 -0.152 0.000 0.912 39 Q HN 0.305 nan 8.270 nan 0.000 0.207 40 R N 0.710 120.887 120.500 -0.538 0.000 3.238 40 R HA -0.260 4.080 4.340 -0.000 0.000 0.235 40 R C 0.176 175.884 176.300 -0.988 0.000 0.921 40 R CA 1.256 57.041 56.100 -0.525 0.000 0.625 40 R CB -1.384 28.625 30.300 -0.486 0.000 1.028 40 R HN 0.677 nan 8.270 nan 0.000 0.478 41 G N -2.918 105.258 108.800 -1.040 0.000 4.286 41 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.204 41 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.204 41 G C 0.809 175.415 174.900 -0.491 0.000 1.218 41 G CA 0.303 44.797 45.100 -1.011 0.000 1.010 41 G HN 0.240 nan 8.290 nan 0.000 0.384 42 T N 1.532 115.912 114.554 -0.290 0.000 2.721 42 T HA 0.052 4.402 4.350 -0.000 0.000 0.268 42 T C 0.613 175.244 174.700 -0.115 0.000 1.038 42 T CA 1.368 63.389 62.100 -0.131 0.000 1.145 42 T CB -0.122 68.701 68.868 -0.075 0.000 0.858 42 T HN 0.093 nan 8.240 nan 0.000 0.459 43 K N -0.232 120.033 120.400 -0.226 0.000 2.502 43 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 43 K C -1.648 174.718 176.600 -0.389 0.000 0.938 43 K CA -0.563 55.620 56.287 -0.173 0.000 0.819 43 K CB 1.938 34.407 32.500 -0.052 0.000 1.333 43 K HN 0.025 nan 8.250 nan 0.000 0.434 44 F N 2.464 122.183 119.950 -0.384 0.000 2.482 44 F HA 0.201 4.728 4.527 -0.000 0.000 0.331 44 F C 0.845 176.429 175.800 -0.359 0.000 1.115 44 F CA -0.744 56.891 58.000 -0.609 0.000 0.955 44 F CB 0.928 39.089 39.000 -1.398 0.000 1.136 44 F HN 0.419 nan 8.300 nan 0.000 0.452 45 H N 2.241 121.371 119.070 0.098 0.000 3.241 45 H HA 0.175 4.731 4.556 -0.000 0.000 0.236 45 H C -0.129 175.347 175.328 0.246 0.000 0.801 45 H CA 0.169 56.283 56.048 0.111 0.000 1.394 45 H CB -0.897 28.922 29.762 0.095 0.000 1.482 45 H HN 0.683 nan 8.280 nan 0.000 0.500 46 A N 4.236 127.187 122.820 0.218 0.000 3.521 46 A HA 0.710 5.030 4.320 -0.000 0.000 0.181 46 A C 1.437 179.053 177.584 0.053 0.000 1.386 46 A CA -0.313 51.845 52.037 0.201 0.000 0.873 46 A CB -0.251 18.886 19.000 0.228 0.000 1.634 46 A HN 0.777 nan 8.150 nan 0.000 0.551 47 G N -0.581 108.217 108.800 -0.003 0.000 2.793 47 G HA2 0.108 4.068 3.960 -0.000 0.000 0.927 47 G HA3 0.108 4.068 3.960 -0.000 0.000 0.927 47 G C 1.111 175.992 174.900 -0.031 0.000 0.975 47 G CA 1.332 46.416 45.100 -0.027 0.000 1.071 47 G HN 1.862 nan 8.290 nan 0.000 0.985 48 A N 0.387 123.184 122.820 -0.037 0.000 2.223 48 A HA 0.243 4.563 4.320 -0.000 0.000 0.222 48 A C 0.898 178.436 177.584 -0.078 0.000 1.317 48 A CA 0.836 52.846 52.037 -0.045 0.000 0.985 48 A CB -0.986 17.996 19.000 -0.030 0.000 0.858 48 A HN 0.784 nan 8.150 nan 0.000 0.496 49 N N -0.690 117.951 118.700 -0.098 0.000 2.397 49 N HA 0.481 5.221 4.740 -0.000 0.000 0.291 49 N C -0.865 174.527 175.510 -0.197 0.000 1.065 49 N CA -0.264 52.676 53.050 -0.184 0.000 0.884 49 N CB 1.923 40.311 38.487 -0.165 0.000 1.551 49 N HN -0.118 nan 8.380 nan 0.000 0.487 50 V N 2.133 121.819 119.914 -0.380 0.000 6.049 50 V HA 0.436 4.556 4.120 -0.000 0.000 0.066 50 V C 1.747 177.556 176.094 -0.475 0.000 0.830 50 V CA 0.353 62.506 62.300 -0.245 0.000 1.223 50 V CB -0.803 30.965 31.823 -0.091 0.000 2.267 50 V HN 0.796 nan 8.190 nan 0.000 0.464 51 G N 0.157 108.751 108.800 -0.344 0.000 3.799 51 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.223 51 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.223 51 G C 1.218 176.224 174.900 0.177 0.000 1.534 51 G CA 1.503 46.642 45.100 0.066 0.000 1.480 51 G HN 2.126 nan 8.290 nan 0.000 0.698 52 C N 1.999 121.386 119.300 0.145 0.000 2.386 52 C HA 0.176 4.636 4.460 -0.000 0.000 0.233 52 C C 1.581 176.639 174.990 0.113 0.000 1.136 52 C CA 0.313 59.396 59.018 0.107 0.000 2.793 52 C CB -1.969 25.696 27.740 -0.126 0.000 1.670 52 C HN 2.214 nan 8.230 nan 0.000 0.343 53 G N 4.600 113.501 108.800 0.168 0.000 2.750 53 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 53 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 53 G C 0.705 175.550 174.900 -0.092 0.000 1.230 53 G CA -0.020 45.088 45.100 0.013 0.000 0.883 53 G HN 1.236 nan 8.290 nan 0.000 0.573 54 R N -0.426 119.999 120.500 -0.125 0.000 2.170 54 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 54 R C 0.938 177.035 176.300 -0.340 0.000 1.145 54 R CA 1.782 57.767 56.100 -0.193 0.000 0.984 54 R CB -0.321 29.897 30.300 -0.137 0.000 0.869 54 R HN 0.487 nan 8.270 nan 0.000 0.455 55 D N 0.937 121.187 120.400 -0.250 0.000 3.072 55 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 55 D C -0.482 175.712 176.300 -0.176 0.000 1.304 55 D CA -0.553 53.291 54.000 -0.259 0.000 0.861 55 D CB -0.605 40.124 40.800 -0.118 0.000 1.062 55 D HN 0.313 nan 8.370 nan 0.000 0.481 56 H N -1.284 117.765 119.070 -0.035 0.000 2.684 56 H HA -0.166 4.390 4.556 -0.000 0.000 0.309 56 H C -0.431 174.884 175.328 -0.022 0.000 1.102 56 H CA 1.141 57.161 56.048 -0.046 0.000 1.147 56 H CB -2.484 27.236 29.762 -0.071 0.000 1.391 56 H HN 0.241 nan 8.280 nan 0.000 0.398 57 T N 2.995 117.595 114.554 0.076 0.000 2.728 57 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 57 T C 0.803 175.606 174.700 0.172 0.000 0.940 57 T CA -0.840 61.313 62.100 0.089 0.000 1.013 57 T CB 0.877 69.775 68.868 0.049 0.000 0.912 57 T HN 0.035 nan 8.240 nan 0.000 0.484 58 L N 5.787 127.082 121.223 0.120 0.000 2.367 58 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 58 L C -0.048 176.931 176.870 0.181 0.000 1.129 58 L CA -0.258 54.643 54.840 0.102 0.000 0.839 58 L CB -0.727 41.333 42.059 0.002 0.000 1.133 58 L HN 0.632 nan 8.230 nan 0.000 0.453 59 F N 0.457 120.392 119.950 -0.026 0.000 2.601 59 F HA 0.846 5.373 4.527 -0.000 0.000 0.309 59 F C 0.074 175.858 175.800 -0.027 0.000 1.089 59 F CA -1.638 56.342 58.000 -0.034 0.000 0.940 59 F CB 1.055 40.037 39.000 -0.031 0.000 1.273 59 F HN 0.526 nan 8.300 nan 0.000 0.450 60 A N 3.136 125.968 122.820 0.020 0.000 2.548 60 A HA 0.164 4.484 4.320 -0.000 0.000 0.247 60 A C 0.987 178.523 177.584 -0.080 0.000 1.067 60 A CA -0.208 51.795 52.037 -0.056 0.000 0.757 60 A CB 0.219 19.227 19.000 0.013 0.000 0.996 60 A HN 0.935 nan 8.150 nan 0.000 0.504 61 K N 0.702 120.997 120.400 -0.175 0.000 2.356 61 K HA 0.341 4.661 4.320 -0.000 0.000 0.195 61 K C 0.085 176.672 176.600 -0.022 0.000 1.037 61 K CA 1.071 57.276 56.287 -0.135 0.000 1.014 61 K CB 0.180 32.563 32.500 -0.195 0.000 0.815 61 K HN 0.959 nan 8.250 nan 0.000 0.507 62 A N 2.457 125.267 122.820 -0.016 0.000 2.534 62 A HA 0.172 4.492 4.320 -0.000 0.000 0.300 62 A C -1.705 175.884 177.584 0.009 0.000 1.054 62 A CA -1.138 50.903 52.037 0.008 0.000 0.858 62 A CB 0.389 19.392 19.000 0.004 0.000 1.333 62 A HN 0.273 nan 8.150 nan 0.000 0.391 63 D N 1.297 121.710 120.400 0.022 0.000 2.703 63 D HA 0.384 5.024 4.640 -0.000 0.000 0.225 63 D C 0.700 177.015 176.300 0.025 0.000 1.119 63 D CA 1.407 55.423 54.000 0.027 0.000 0.845 63 D CB 0.476 41.296 40.800 0.033 0.000 1.182 63 D HN 1.454 nan 8.370 nan 0.000 0.493 64 G N 0.225 109.045 108.800 0.033 0.000 2.341 64 G HA2 0.358 4.317 3.960 -0.000 0.000 0.299 64 G HA3 0.358 4.317 3.960 -0.000 0.000 0.299 64 G C -1.266 173.668 174.900 0.057 0.000 1.274 64 G CA -1.106 44.016 45.100 0.036 0.000 0.853 64 G HN 0.465 nan 8.290 nan 0.000 0.493 65 K N -0.520 119.916 120.400 0.060 0.000 2.087 65 K HA 0.643 4.963 4.320 -0.000 0.000 0.255 65 K C -0.272 176.380 176.600 0.086 0.000 0.988 65 K CA -0.575 55.769 56.287 0.094 0.000 0.915 65 K CB 2.121 34.672 32.500 0.085 0.000 1.043 65 K HN 0.219 nan 8.250 nan 0.000 0.457 66 V N 2.596 122.590 119.914 0.134 0.000 2.686 66 V HA 0.053 4.173 4.120 -0.000 0.000 0.295 66 V C 0.829 176.991 176.094 0.113 0.000 1.057 66 V CA 0.045 62.398 62.300 0.089 0.000 1.012 66 V CB 1.536 33.426 31.823 0.111 0.000 1.006 66 V HN 0.738 nan 8.190 nan 0.000 0.477 67 K N 2.833 123.248 120.400 0.025 0.000 2.312 67 K HA 0.403 4.723 4.320 -0.000 0.000 0.230 67 K C -0.520 176.214 176.600 0.223 0.000 1.048 67 K CA 0.084 56.419 56.287 0.080 0.000 0.938 67 K CB -0.084 32.428 32.500 0.020 0.000 1.139 67 K HN 0.370 nan 8.250 nan 0.000 0.461 68 F N 0.928 120.920 119.950 0.070 0.000 2.145 68 F HA -0.199 4.328 4.527 -0.000 0.000 0.458 68 F C 0.009 175.855 175.800 0.076 0.000 1.218 68 F CA 0.530 58.576 58.000 0.077 0.000 1.489 68 F CB -1.028 38.010 39.000 0.064 0.000 2.341 68 F HN 0.301 nan 8.300 nan 0.000 0.736 69 E N 0.247 120.593 120.200 0.243 0.000 2.573 69 E HA 0.893 5.243 4.350 -0.000 0.000 0.218 69 E C -1.054 175.671 176.600 0.208 0.000 0.777 69 E CA -1.327 55.179 56.400 0.177 0.000 0.970 69 E CB 2.490 32.248 29.700 0.096 0.000 1.666 69 E HN 0.276 nan 8.360 nan 0.000 0.384 70 V N 1.046 121.055 119.914 0.158 0.000 2.781 70 V HA 0.284 4.404 4.120 -0.000 0.000 0.289 70 V C -1.526 174.631 176.094 0.105 0.000 1.275 70 V CA -0.471 61.937 62.300 0.180 0.000 0.936 70 V CB 1.387 33.288 31.823 0.131 0.000 1.074 70 V HN 0.489 nan 8.190 nan 0.000 0.444 71 K N 4.062 124.539 120.400 0.129 0.000 2.385 71 K HA 0.823 5.143 4.320 -0.000 0.000 0.274 71 K C 1.167 177.776 176.600 0.013 0.000 0.981 71 K CA 0.516 56.797 56.287 -0.011 0.000 1.400 71 K CB 0.524 32.890 32.500 -0.223 0.000 2.019 71 K HN 0.714 nan 8.250 nan 0.000 0.855 72 G N 0.433 109.222 108.800 -0.019 0.000 3.274 72 G HA2 0.116 4.076 3.960 -0.000 0.000 0.250 72 G HA3 0.116 4.076 3.960 -0.000 0.000 0.250 72 G C -1.723 173.170 174.900 -0.012 0.000 1.024 72 G CA -0.154 44.936 45.100 -0.016 0.000 0.840 72 G HN 0.366 nan 8.290 nan 0.000 0.522 73 P HA 0.134 nan 4.420 nan 0.000 0.261 73 P C -0.186 177.110 177.300 -0.007 0.000 1.650 73 P CA 0.189 63.279 63.100 -0.017 0.000 0.846 73 P CB -0.448 31.228 31.700 -0.040 0.000 1.758 74 K N 1.620 122.021 120.400 0.002 0.000 6.568 74 K HA -0.230 4.090 4.320 -0.000 0.000 0.743 74 K C 0.547 177.161 176.600 0.023 0.000 1.943 74 K CA 0.358 56.651 56.287 0.010 0.000 1.677 74 K CB -0.888 31.615 32.500 0.006 0.000 1.940 74 K HN 0.290 nan 8.250 nan 0.000 0.318 75 N N 1.757 120.477 118.700 0.034 0.000 1.276 75 N HA -0.319 4.421 4.740 -0.000 0.000 0.137 75 N C -0.784 174.774 175.510 0.081 0.000 0.642 75 N CA 2.543 55.626 53.050 0.055 0.000 0.986 75 N CB -0.412 38.103 38.487 0.047 0.000 1.277 75 N HN 0.923 nan 8.380 nan 0.000 0.495 76 R N -0.278 120.263 120.500 0.069 0.000 1.082 76 R HA -0.207 4.133 4.340 -0.000 0.000 0.424 76 R C 0.413 176.789 176.300 0.127 0.000 1.359 76 R CA 1.222 57.349 56.100 0.046 0.000 1.252 76 R CB -0.210 30.041 30.300 -0.081 0.000 3.555 76 R HN 0.665 nan 8.270 nan 0.000 0.502 77 K N 2.403 122.846 120.400 0.072 0.000 2.017 77 K HA 0.242 4.562 4.320 -0.000 0.000 0.207 77 K C -0.328 176.414 176.600 0.237 0.000 1.035 77 K CA 1.654 58.028 56.287 0.145 0.000 0.947 77 K CB 0.022 32.600 32.500 0.130 0.000 0.749 77 K HN 0.443 nan 8.250 nan 0.000 0.443 78 F N -0.392 119.650 119.950 0.153 0.000 2.115 78 F HA -0.173 4.354 4.527 -0.000 0.000 0.478 78 F C -0.515 175.269 175.800 -0.027 0.000 1.242 78 F CA -0.072 57.958 58.000 0.050 0.000 1.540 78 F CB -0.985 38.014 39.000 -0.003 0.000 2.457 78 F HN -0.027 nan 8.300 nan 0.000 0.726 79 I N 3.603 124.198 120.570 0.041 0.000 2.406 79 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 79 I C 0.045 176.108 176.117 -0.090 0.000 0.999 79 I CA -0.384 60.792 61.300 -0.205 0.000 1.124 79 I CB 1.816 39.561 38.000 -0.424 0.000 1.289 79 I HN 0.576 nan 8.210 nan 0.000 0.441 80 S N 6.495 122.142 115.700 -0.087 0.000 2.798 80 S HA 0.692 5.162 4.470 -0.000 0.000 0.312 80 S C -0.427 174.134 174.600 -0.065 0.000 1.122 80 S CA -0.876 57.293 58.200 -0.051 0.000 0.949 80 S CB 2.413 65.600 63.200 -0.022 0.000 1.235 80 S HN 0.423 nan 8.310 nan 0.000 0.552 81 I N 1.320 121.864 120.570 -0.042 0.000 2.476 81 I HA 0.289 4.459 4.170 -0.000 0.000 0.281 81 I C -0.258 175.855 176.117 -0.007 0.000 1.040 81 I CA -0.226 61.058 61.300 -0.026 0.000 1.094 81 I CB 1.610 39.589 38.000 -0.034 0.000 1.219 81 I HN 0.693 nan 8.210 nan 0.000 0.450 82 E N 3.506 123.712 120.200 0.009 0.000 2.369 82 E HA 0.541 4.891 4.350 -0.000 0.000 0.255 82 E C 0.058 176.668 176.600 0.018 0.000 1.172 82 E CA -0.501 55.907 56.400 0.014 0.000 0.932 82 E CB 1.084 30.799 29.700 0.024 0.000 1.040 82 E HN 0.655 nan 8.360 nan 0.000 0.454 83 A N 1.075 123.905 122.820 0.015 0.000 2.264 83 A HA 0.382 4.702 4.320 -0.000 0.000 0.304 83 A C -0.172 177.426 177.584 0.022 0.000 1.100 83 A CA -0.393 51.654 52.037 0.017 0.000 0.839 83 A CB 0.563 19.569 19.000 0.011 0.000 1.121 83 A HN 0.686 nan 8.150 nan 0.000 0.496 84 E N 0.000 120.214 120.200 0.023 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.415 56.400 0.024 0.000 0.976 84 E CB 0.000 29.720 29.700 0.033 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440