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 1kib_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N 1.301 121.713 120.400 0.021 0.000 2.137 2 D HA -0.124 4.515 4.640 -0.003 0.000 0.193 2 D C 2.702 179.030 176.300 0.046 0.000 0.993 2 D CA 2.162 56.179 54.000 0.029 0.000 0.846 2 D CB -0.300 40.514 40.800 0.024 0.000 0.990 2 D HN 0.158 nan 8.370 nan 0.000 0.448 3 V N 1.537 121.483 119.914 0.054 0.000 2.307 3 V HA -0.189 3.929 4.120 -0.003 0.000 0.245 3 V C 2.715 178.879 176.094 0.118 0.000 1.045 3 V CA 1.965 64.325 62.300 0.101 0.000 1.024 3 V CB -1.082 30.779 31.823 0.063 0.000 0.651 3 V HN 0.332 nan 8.190 nan 0.000 0.449 4 A N 0.099 122.957 122.820 0.064 0.000 1.940 4 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 4 A C 2.361 179.947 177.584 0.004 0.000 1.176 4 A CA 2.275 54.337 52.037 0.041 0.000 0.631 4 A CB -0.675 18.339 19.000 0.024 0.000 0.814 4 A HN 0.596 nan 8.150 nan 0.000 0.446 5 A N -0.798 122.022 122.820 0.001 0.000 1.970 5 A HA 0.281 4.600 4.320 -0.003 0.000 0.216 5 A C 2.361 179.913 177.584 -0.052 0.000 1.170 5 A CA 1.438 53.464 52.037 -0.019 0.000 0.645 5 A CB -1.209 17.789 19.000 -0.003 0.000 0.816 5 A HN 0.719 nan 8.150 nan 0.000 0.447 6 G N -0.030 108.750 108.800 -0.034 0.000 2.475 6 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.220 6 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.220 6 G C 1.674 176.360 174.900 -0.357 0.000 1.125 6 G CA 1.447 46.508 45.100 -0.066 0.000 0.755 6 G HN 0.750 nan 8.290 nan 0.000 0.565 7 A N 0.867 123.370 122.820 -0.528 0.000 1.908 7 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 7 A C 2.734 180.118 177.584 -0.333 0.000 1.181 7 A CA 2.318 53.851 52.037 -0.841 0.000 0.627 7 A CB -0.624 18.172 19.000 -0.341 0.000 0.818 7 A HN 0.340 nan 8.150 nan 0.000 0.445 8 S N -0.232 115.371 115.700 -0.163 0.000 2.348 8 S HA -0.142 4.326 4.470 -0.003 0.000 0.221 8 S C 1.914 176.481 174.600 -0.055 0.000 1.033 8 S CA 1.471 59.630 58.200 -0.069 0.000 1.010 8 S CB -0.735 62.440 63.200 -0.042 0.000 0.891 8 S HN 0.356 nan 8.310 nan 0.000 0.442 9 V N 1.547 121.420 119.914 -0.068 0.000 2.282 9 V HA -0.223 3.896 4.120 -0.003 0.000 0.249 9 V C 1.930 177.983 176.094 -0.068 0.000 1.057 9 V CA 2.059 64.323 62.300 -0.059 0.000 1.032 9 V CB -0.868 30.921 31.823 -0.057 0.000 0.645 9 V HN 0.431 nan 8.190 nan 0.000 0.447 10 F N 1.989 121.809 119.950 -0.216 0.000 2.095 10 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 10 F C 2.795 178.556 175.800 -0.065 0.000 1.104 10 F CA 1.984 59.892 58.000 -0.153 0.000 1.232 10 F CB -0.464 38.383 39.000 -0.255 0.000 0.987 10 F HN 0.261 nan 8.300 nan 0.000 0.475 11 S N 0.427 116.233 115.700 0.177 0.000 2.368 11 S HA -0.151 4.317 4.470 -0.003 0.000 0.225 11 S C 2.237 176.841 174.600 0.007 0.000 1.030 11 S CA 0.888 59.169 58.200 0.135 0.000 0.999 11 S CB -1.278 61.995 63.200 0.121 0.000 0.844 11 S HN 0.414 nan 8.310 nan 0.000 0.459 12 A N 2.106 124.918 122.820 -0.013 0.000 2.015 12 A HA 0.053 4.372 4.320 -0.003 0.000 0.219 12 A C 1.837 179.402 177.584 -0.032 0.000 1.163 12 A CA 1.553 53.580 52.037 -0.017 0.000 0.646 12 A CB -0.580 18.415 19.000 -0.009 0.000 0.806 12 A HN 0.700 nan 8.150 nan 0.000 0.448 13 N N -2.863 115.778 118.700 -0.098 0.000 2.297 13 N HA 0.083 4.821 4.740 -0.003 0.000 0.208 13 N C 0.946 176.343 175.510 -0.188 0.000 1.176 13 N CA 0.758 53.759 53.050 -0.082 0.000 0.882 13 N CB 0.573 38.994 38.487 -0.110 0.000 1.134 13 N HN 0.430 nan 8.380 nan 0.000 0.489 14 C N -0.406 118.615 119.300 -0.464 0.000 2.800 14 C HA 0.474 4.933 4.460 -0.003 0.000 0.379 14 C C 2.601 177.270 174.990 -0.535 0.000 1.304 14 C CA -0.201 58.443 59.018 -0.623 0.000 1.960 14 C CB -0.594 26.424 27.740 -1.204 0.000 2.599 14 C HN 0.428 nan 8.230 nan 0.000 0.578 15 A N 1.634 124.154 122.820 -0.499 0.000 2.032 15 A HA -0.004 4.315 4.320 -0.003 0.000 0.221 15 A C 2.304 179.868 177.584 -0.033 0.000 1.165 15 A CA 2.092 54.097 52.037 -0.053 0.000 0.645 15 A CB -0.745 18.337 19.000 0.137 0.000 0.807 15 A HN 0.631 nan 8.150 nan 0.000 0.453 16 A N -1.205 121.568 122.820 -0.079 0.000 1.892 16 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 16 A C 2.122 179.646 177.584 -0.099 0.000 1.188 16 A CA 1.967 53.966 52.037 -0.063 0.000 0.631 16 A CB -0.969 17.998 19.000 -0.054 0.000 0.822 16 A HN 0.731 nan 8.150 nan 0.000 0.447 17 C N -2.505 116.689 119.300 -0.177 0.000 3.065 17 C HA 0.310 4.768 4.460 -0.003 0.000 0.285 17 C C 0.984 175.718 174.990 -0.427 0.000 1.257 17 C CA -0.370 58.460 59.018 -0.314 0.000 1.691 17 C CB -0.830 26.648 27.740 -0.436 0.000 2.089 17 C HN 0.624 nan 8.230 nan 0.000 0.630 18 H N 0.120 119.151 119.070 -0.065 0.000 2.528 18 H HA 0.262 4.817 4.556 -0.003 0.000 0.256 18 H C 0.168 175.533 175.328 0.062 0.000 1.204 18 H CA -0.332 55.702 56.048 -0.024 0.000 0.955 18 H CB -0.083 29.698 29.762 0.031 0.000 1.817 18 H HN 0.343 nan 8.280 nan 0.000 0.579 19 M N 0.681 120.343 119.600 0.103 0.000 2.290 19 M HA 0.136 4.614 4.480 -0.003 0.000 0.356 19 M C 1.290 177.610 176.300 0.034 0.000 1.448 19 M CA 1.224 56.590 55.300 0.111 0.000 0.993 19 M CB 0.103 32.731 32.600 0.047 0.000 1.934 19 M HN 0.590 nan 8.290 nan 0.000 0.461 20 G N 3.294 112.130 108.800 0.060 0.000 2.187 20 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.261 20 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.261 20 G C 1.056 175.722 174.900 -0.390 0.000 1.000 20 G CA 0.695 45.781 45.100 -0.023 0.000 0.718 20 G HN 2.233 nan 8.290 nan 0.000 0.519 21 G N -1.676 106.665 108.800 -0.765 0.000 2.148 21 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.254 21 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.254 21 G C 0.646 175.148 174.900 -0.663 0.000 0.981 21 G CA 1.362 45.547 45.100 -1.525 0.000 0.670 21 G HN 1.076 nan 8.290 nan 0.000 0.528 22 R N -0.642 119.685 120.500 -0.289 0.000 2.527 22 R HA 0.630 4.968 4.340 -0.003 0.000 0.236 22 R C 0.090 176.390 176.300 -0.000 0.000 1.257 22 R CA -0.524 55.499 56.100 -0.128 0.000 1.088 22 R CB 0.280 30.527 30.300 -0.088 0.000 1.396 22 R HN 0.121 nan 8.270 nan 0.000 0.571 23 N N 0.022 118.706 118.700 -0.026 0.000 2.607 23 N HA 0.086 4.824 4.740 -0.003 0.000 0.271 23 N C 0.028 175.479 175.510 -0.099 0.000 1.142 23 N CA -0.089 52.928 53.050 -0.054 0.000 0.810 23 N CB 1.759 40.244 38.487 -0.004 0.000 1.306 23 N HN 0.313 nan 8.380 nan 0.000 0.536 24 V N 3.031 122.861 119.914 -0.139 0.000 2.913 24 V HA -0.123 3.995 4.120 -0.003 0.000 0.260 24 V C 1.725 177.759 176.094 -0.099 0.000 1.098 24 V CA 1.097 63.333 62.300 -0.107 0.000 1.121 24 V CB -0.324 31.433 31.823 -0.109 0.000 0.714 24 V HN 0.563 nan 8.190 nan 0.000 0.487 25 I N -0.837 119.661 120.570 -0.119 0.000 2.594 25 I HA 0.049 4.217 4.170 -0.003 0.000 0.237 25 I C 0.904 176.975 176.117 -0.076 0.000 1.071 25 I CA 1.040 62.284 61.300 -0.093 0.000 1.427 25 I CB -0.069 37.871 38.000 -0.099 0.000 1.218 25 I HN -0.037 nan 8.210 nan 0.000 0.444 26 V N 2.077 121.942 119.914 -0.081 0.000 2.240 26 V HA 0.438 4.556 4.120 -0.003 0.000 0.265 26 V C 1.306 177.351 176.094 -0.083 0.000 1.073 26 V CA -0.130 62.122 62.300 -0.081 0.000 0.857 26 V CB -0.096 31.672 31.823 -0.091 0.000 1.114 26 V HN 0.400 nan 8.190 nan 0.000 0.469 27 A N 4.923 127.702 122.820 -0.067 0.000 1.899 27 A HA -0.304 4.015 4.320 -0.003 0.000 0.230 27 A C 1.977 179.528 177.584 -0.055 0.000 1.593 27 A CA 2.854 54.858 52.037 -0.054 0.000 0.728 27 A CB -0.650 18.325 19.000 -0.040 0.000 0.848 27 A HN 0.894 nan 8.150 nan 0.000 0.490 28 N N -0.842 117.814 118.700 -0.073 0.000 2.521 28 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 28 N C -0.197 175.223 175.510 -0.150 0.000 1.146 28 N CA 0.590 53.598 53.050 -0.069 0.000 0.893 28 N CB -0.002 38.458 38.487 -0.045 0.000 0.975 28 N HN 0.403 nan 8.380 nan 0.000 0.451 29 K N 1.911 122.195 120.400 -0.192 0.000 2.598 29 K HA 0.123 4.442 4.320 -0.003 0.000 0.226 29 K C 0.427 177.004 176.600 -0.037 0.000 1.156 29 K CA -0.122 56.034 56.287 -0.220 0.000 1.122 29 K CB 0.572 32.919 32.500 -0.255 0.000 1.739 29 K HN 0.325 nan 8.250 nan 0.000 0.472 30 T N -2.660 111.893 114.554 -0.001 0.000 2.833 30 T HA 0.370 4.718 4.350 -0.003 0.000 0.292 30 T C 0.999 175.676 174.700 -0.038 0.000 1.031 30 T CA -0.705 61.387 62.100 -0.014 0.000 0.937 30 T CB 0.650 69.491 68.868 -0.046 0.000 1.256 30 T HN 0.290 nan 8.240 nan 0.000 0.551 31 L N 1.551 122.702 121.223 -0.120 0.000 2.912 31 L HA 0.280 4.618 4.340 -0.003 0.000 0.240 31 L C 0.794 177.764 176.870 0.167 0.000 1.262 31 L CA -0.602 54.213 54.840 -0.042 0.000 1.058 31 L CB -0.470 41.530 42.059 -0.098 0.000 1.383 31 L HN 0.712 nan 8.230 nan 0.000 0.512 32 S N -1.737 114.015 115.700 0.087 0.000 2.585 32 S HA 0.220 4.689 4.470 -0.003 0.000 0.277 32 S C 1.017 175.664 174.600 0.078 0.000 1.241 32 S CA -0.779 57.523 58.200 0.169 0.000 1.041 32 S CB 2.363 65.625 63.200 0.104 0.000 0.987 32 S HN 0.206 nan 8.310 nan 0.000 0.512 33 K N 1.603 122.064 120.400 0.102 0.000 2.059 33 K HA -0.195 4.123 4.320 -0.003 0.000 0.212 33 K C 2.153 178.765 176.600 0.021 0.000 1.050 33 K CA 2.063 58.396 56.287 0.077 0.000 0.927 33 K CB -0.662 31.925 32.500 0.146 0.000 0.714 33 K HN 0.773 nan 8.250 nan 0.000 0.447 34 S N 1.391 117.114 115.700 0.039 0.000 2.368 34 S HA -0.203 4.265 4.470 -0.003 0.000 0.226 34 S C 1.482 176.065 174.600 -0.028 0.000 1.044 34 S CA 1.953 60.163 58.200 0.016 0.000 1.062 34 S CB -0.519 62.698 63.200 0.029 0.000 0.931 34 S HN 0.383 nan 8.310 nan 0.000 0.440 35 D N 0.950 121.349 120.400 -0.000 0.000 2.120 35 D HA 0.066 4.705 4.640 -0.003 0.000 0.202 35 D C 1.915 178.202 176.300 -0.021 0.000 0.972 35 D CA 0.351 54.388 54.000 0.062 0.000 0.837 35 D CB -0.519 40.389 40.800 0.180 0.000 0.989 35 D HN 0.094 nan 8.370 nan 0.000 0.469 36 L N 1.131 122.245 121.223 -0.183 0.000 2.043 36 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 36 L C 2.288 178.797 176.870 -0.602 0.000 1.075 36 L CA 1.436 55.967 54.840 -0.515 0.000 0.752 36 L CB -1.128 40.354 42.059 -0.962 0.000 0.891 36 L HN -0.025 nan 8.230 nan 0.000 0.432 37 A N -1.245 121.361 122.820 -0.357 0.000 1.873 37 A HA -0.239 4.079 4.320 -0.003 0.000 0.215 37 A C 2.450 180.010 177.584 -0.041 0.000 1.186 37 A CA 1.800 53.870 52.037 0.056 0.000 0.616 37 A CB -0.447 18.656 19.000 0.173 0.000 0.823 37 A HN 0.379 nan 8.150 nan 0.000 0.442 38 K N -1.566 118.720 120.400 -0.191 0.000 2.002 38 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 38 K C 1.620 177.954 176.600 -0.443 0.000 1.048 38 K CA 2.061 58.104 56.287 -0.407 0.000 0.930 38 K CB -0.265 31.801 32.500 -0.723 0.000 0.714 38 K HN 0.634 nan 8.250 nan 0.000 0.438 39 Y N -0.183 120.105 120.300 -0.020 0.000 2.507 39 Y HA 0.219 4.768 4.550 -0.002 0.000 0.263 39 Y C 0.608 176.513 175.900 0.008 0.000 1.093 39 Y CA -0.522 57.575 58.100 -0.005 0.000 1.285 39 Y CB 0.456 38.911 38.460 -0.009 0.000 1.115 39 Y HN -0.079 nan 8.280 nan 0.000 0.533 40 L N 2.368 123.657 121.223 0.111 0.000 2.319 40 L HA 0.181 4.519 4.340 -0.003 0.000 0.280 40 L C -0.197 176.762 176.870 0.148 0.000 1.099 40 L CA -0.595 54.314 54.840 0.115 0.000 0.828 40 L CB 0.525 42.613 42.059 0.049 0.000 1.150 40 L HN -0.056 nan 8.230 nan 0.000 0.442 41 K N 3.300 123.784 120.400 0.141 0.000 2.383 41 K HA 0.181 4.499 4.320 -0.003 0.000 0.286 41 K C 0.838 177.498 176.600 0.099 0.000 1.051 41 K CA 0.573 56.923 56.287 0.106 0.000 0.974 41 K CB 0.628 33.175 32.500 0.079 0.000 0.968 41 K HN 0.895 nan 8.250 nan 0.000 0.475 42 G N 3.077 111.930 108.800 0.087 0.000 2.143 42 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.248 42 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.248 42 G C 0.603 175.564 174.900 0.102 0.000 0.991 42 G CA 0.216 45.351 45.100 0.059 0.000 0.689 42 G HN 0.604 nan 8.290 nan 0.000 0.522 43 F N 2.282 122.241 119.950 0.014 0.000 2.171 43 F HA -0.041 4.484 4.527 -0.003 0.000 0.300 43 F C 2.349 178.153 175.800 0.007 0.000 1.090 43 F CA 2.203 60.215 58.000 0.020 0.000 1.293 43 F CB 0.042 39.061 39.000 0.031 0.000 1.013 43 F HN 0.385 nan 8.300 nan 0.000 0.486 44 D N -1.029 119.322 120.400 -0.082 0.000 2.224 44 D HA -0.176 4.462 4.640 -0.003 0.000 0.205 44 D C 1.374 177.570 176.300 -0.174 0.000 0.965 44 D CA 1.181 55.074 54.000 -0.179 0.000 0.852 44 D CB -0.706 40.067 40.800 -0.044 0.000 0.947 44 D HN 0.329 nan 8.370 nan 0.000 0.494 45 D N 0.583 120.917 120.400 -0.110 0.000 2.084 45 D HA -0.080 4.559 4.640 -0.003 0.000 0.199 45 D C 0.195 176.430 176.300 -0.108 0.000 0.981 45 D CA 1.045 54.992 54.000 -0.087 0.000 0.841 45 D CB 0.114 40.883 40.800 -0.052 0.000 0.997 45 D HN 0.158 nan 8.370 nan 0.000 0.454 46 D N -0.799 119.539 120.400 -0.104 0.000 2.358 46 D HA 0.361 5.000 4.640 -0.003 0.000 0.253 46 D C 0.502 176.745 176.300 -0.095 0.000 1.288 46 D CA -0.334 53.610 54.000 -0.093 0.000 0.950 46 D CB 1.371 42.146 40.800 -0.041 0.000 1.197 46 D HN -0.057 nan 8.370 nan 0.000 0.550 47 A N 2.825 125.513 122.820 -0.219 0.000 1.859 47 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 47 A C 2.165 179.801 177.584 0.086 0.000 1.209 47 A CA 2.011 53.921 52.037 -0.212 0.000 0.639 47 A CB -0.744 18.035 19.000 -0.368 0.000 0.835 47 A HN 0.449 nan 8.150 nan 0.000 0.450 48 V N -0.075 119.867 119.914 0.046 0.000 2.231 48 V HA -0.338 3.781 4.120 -0.003 0.000 0.250 48 V C 3.084 179.242 176.094 0.107 0.000 1.058 48 V CA 2.509 64.860 62.300 0.086 0.000 1.022 48 V CB -1.593 30.258 31.823 0.048 0.000 0.640 48 V HN 0.712 nan 8.190 nan 0.000 0.445 49 A N 0.022 122.889 122.820 0.078 0.000 1.884 49 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 49 A C 2.465 180.138 177.584 0.148 0.000 1.197 49 A CA 3.054 55.147 52.037 0.094 0.000 0.637 49 A CB -1.174 17.856 19.000 0.050 0.000 0.827 49 A HN 0.707 nan 8.150 nan 0.000 0.450 50 A N -0.725 122.182 122.820 0.145 0.000 1.884 50 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 50 A C 2.285 180.019 177.584 0.250 0.000 1.197 50 A CA 2.422 54.579 52.037 0.199 0.000 0.637 50 A CB -1.278 17.874 19.000 0.252 0.000 0.827 50 A HN 0.586 nan 8.150 nan 0.000 0.450 51 V N -0.157 119.899 119.914 0.236 0.000 2.255 51 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 51 V C 3.076 179.269 176.094 0.165 0.000 1.051 51 V CA 2.162 64.578 62.300 0.193 0.000 1.018 51 V CB -1.564 30.372 31.823 0.188 0.000 0.641 51 V HN 0.670 nan 8.190 nan 0.000 0.445 52 A N -0.723 122.192 122.820 0.159 0.000 1.903 52 A HA -0.336 3.982 4.320 -0.003 0.000 0.219 52 A C 2.185 179.857 177.584 0.147 0.000 1.191 52 A CA 2.517 54.633 52.037 0.132 0.000 0.638 52 A CB -0.960 18.114 19.000 0.124 0.000 0.823 52 A HN 0.665 nan 8.150 nan 0.000 0.451 53 Y N 0.317 120.661 120.300 0.073 0.000 2.128 53 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 53 Y C 2.638 178.585 175.900 0.079 0.000 1.154 53 Y CA 2.608 60.751 58.100 0.071 0.000 1.149 53 Y CB -0.597 37.903 38.460 0.068 0.000 0.976 53 Y HN 0.485 nan 8.280 nan 0.000 0.505 54 Q N -0.143 119.737 119.800 0.133 0.000 2.030 54 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 54 Q C 2.142 178.157 176.000 0.025 0.000 0.986 54 Q CA 2.822 58.663 55.803 0.063 0.000 0.843 54 Q CB -0.631 28.183 28.738 0.127 0.000 0.904 54 Q HN 0.386 nan 8.270 nan 0.000 0.420 55 V N 0.370 120.316 119.914 0.055 0.000 2.332 55 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 55 V C 2.234 178.399 176.094 0.118 0.000 1.055 55 V CA 2.227 64.570 62.300 0.071 0.000 1.038 55 V CB -1.138 30.683 31.823 -0.003 0.000 0.651 55 V HN 0.536 nan 8.190 nan 0.000 0.450 56 T N 0.392 114.959 114.554 0.022 0.000 2.737 56 T HA -0.124 4.225 4.350 -0.003 0.000 0.265 56 T C 1.599 176.267 174.700 -0.053 0.000 1.038 56 T CA 1.645 63.743 62.100 -0.003 0.000 1.144 56 T CB -0.282 68.552 68.868 -0.057 0.000 0.866 56 T HN 0.520 nan 8.240 nan 0.000 0.434 57 N N 0.598 119.194 118.700 -0.173 0.000 2.325 57 N HA 0.248 4.986 4.740 -0.003 0.000 0.182 57 N C 1.199 176.660 175.510 -0.083 0.000 1.088 57 N CA 0.648 53.593 53.050 -0.175 0.000 0.879 57 N CB 0.543 38.818 38.487 -0.353 0.000 0.983 57 N HN 0.526 nan 8.380 nan 0.000 0.471 58 G N 1.579 110.367 108.800 -0.021 0.000 2.796 58 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.226 58 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.226 58 G C -0.603 174.303 174.900 0.011 0.000 1.381 58 G CA -0.159 44.957 45.100 0.026 0.000 0.867 58 G HN 0.414 nan 8.290 nan 0.000 0.552 59 K N 0.101 120.516 120.400 0.025 0.000 2.584 59 K HA 0.354 4.672 4.320 -0.003 0.000 0.260 59 K C 0.811 177.422 176.600 0.018 0.000 0.949 59 K CA -0.079 56.224 56.287 0.027 0.000 0.888 59 K CB 0.424 32.953 32.500 0.049 0.000 1.330 59 K HN 1.042 nan 8.250 nan 0.000 0.432 60 N N 1.157 119.863 118.700 0.010 0.000 1.177 60 N HA -0.378 4.361 4.740 -0.003 0.000 0.103 60 N C 1.088 176.593 175.510 -0.009 0.000 0.767 60 N CA 1.853 54.902 53.050 -0.001 0.000 0.829 60 N CB -1.323 37.162 38.487 -0.003 0.000 0.988 60 N HN 0.762 nan 8.380 nan 0.000 0.668 61 A N 0.488 123.299 122.820 -0.015 0.000 2.054 61 A HA -0.164 4.154 4.320 -0.003 0.000 0.223 61 A C 1.394 178.967 177.584 -0.019 0.000 1.169 61 A CA 1.909 53.932 52.037 -0.024 0.000 0.655 61 A CB -0.362 18.618 19.000 -0.033 0.000 0.812 61 A HN 0.535 nan 8.150 nan 0.000 0.462 62 M N 1.715 121.319 119.600 0.006 0.000 2.146 62 M HA 0.248 4.727 4.480 -0.003 0.000 0.352 62 M C -2.358 173.955 176.300 0.022 0.000 1.343 62 M CA -2.368 52.955 55.300 0.039 0.000 1.115 62 M CB 1.207 33.867 32.600 0.099 0.000 1.657 62 M HN 0.034 nan 8.290 nan 0.000 0.471 63 P HA 0.251 nan 4.420 nan 0.000 0.274 63 P C -0.415 176.832 177.300 -0.089 0.000 1.246 63 P CA -0.231 62.800 63.100 -0.116 0.000 0.795 63 P CB 0.679 32.232 31.700 -0.244 0.000 1.006 64 G N -0.226 108.501 108.800 -0.122 0.000 2.477 64 G HA2 0.451 4.410 3.960 -0.003 0.000 0.304 64 G HA3 0.451 4.410 3.960 -0.003 0.000 0.304 64 G C -0.722 174.094 174.900 -0.139 0.000 1.175 64 G CA -0.535 44.564 45.100 -0.002 0.000 0.907 64 G HN 0.335 nan 8.290 nan 0.000 0.509 65 F N -0.083 119.846 119.950 -0.035 0.000 2.735 65 F HA 0.217 4.742 4.527 -0.004 0.000 0.304 65 F C 1.811 177.597 175.800 -0.024 0.000 1.119 65 F CA -0.935 57.049 58.000 -0.026 0.000 1.280 65 F CB 0.079 39.068 39.000 -0.019 0.000 0.994 65 F HN 0.484 nan 8.300 nan 0.000 0.520 66 N N 1.290 120.040 118.700 0.083 0.000 2.036 66 N HA -0.209 4.530 4.740 -0.003 0.000 0.199 66 N C 2.284 177.816 175.510 0.036 0.000 1.036 66 N CA 2.324 55.401 53.050 0.045 0.000 0.870 66 N CB -0.395 38.094 38.487 0.004 0.000 1.055 66 N HN 0.328 nan 8.380 nan 0.000 0.436 67 G N -0.691 108.115 108.800 0.010 0.000 2.408 67 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.215 67 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.215 67 G C 1.619 176.532 174.900 0.022 0.000 1.156 67 G CA 0.212 45.316 45.100 0.007 0.000 0.793 67 G HN 0.270 nan 8.290 nan 0.000 0.535 68 R N -1.105 119.414 120.500 0.032 0.000 2.075 68 R HA 0.082 4.420 4.340 -0.003 0.000 0.232 68 R C 0.065 176.424 176.300 0.098 0.000 1.126 68 R CA 0.355 56.492 56.100 0.062 0.000 0.963 68 R CB -0.261 30.081 30.300 0.070 0.000 0.858 68 R HN 0.204 nan 8.270 nan 0.000 0.435 69 L N 0.504 121.807 121.223 0.133 0.000 2.331 69 L HA 0.199 4.538 4.340 -0.003 0.000 0.275 69 L C 0.223 177.132 176.870 0.064 0.000 1.022 69 L CA -0.344 54.555 54.840 0.098 0.000 0.812 69 L CB 1.684 43.804 42.059 0.103 0.000 1.257 69 L HN 0.062 nan 8.230 nan 0.000 0.435 70 S N 1.842 117.568 115.700 0.044 0.000 2.601 70 S HA 0.383 4.852 4.470 -0.003 0.000 0.271 70 S C -1.974 172.648 174.600 0.036 0.000 1.305 70 S CA -0.980 57.241 58.200 0.035 0.000 1.022 70 S CB 0.749 63.965 63.200 0.027 0.000 0.940 70 S HN 0.501 nan 8.310 nan 0.000 0.525 71 P HA -0.179 nan 4.420 nan 0.000 0.217 71 P C 1.454 178.775 177.300 0.035 0.000 1.151 71 P CA 1.334 64.457 63.100 0.037 0.000 0.849 71 P CB 0.093 31.814 31.700 0.035 0.000 0.787 72 K N -0.128 120.290 120.400 0.029 0.000 2.002 72 K HA -0.211 4.107 4.320 -0.003 0.000 0.209 72 K C 2.208 178.823 176.600 0.025 0.000 1.048 72 K CA 1.603 57.906 56.287 0.026 0.000 0.930 72 K CB -0.379 32.134 32.500 0.021 0.000 0.714 72 K HN 0.109 nan 8.250 nan 0.000 0.438 73 Q N 0.316 120.129 119.800 0.021 0.000 2.152 73 Q HA -0.169 4.169 4.340 -0.003 0.000 0.206 73 Q C 2.122 178.128 176.000 0.011 0.000 0.985 73 Q CA 1.767 57.578 55.803 0.013 0.000 0.863 73 Q CB -0.112 28.634 28.738 0.013 0.000 0.904 73 Q HN 0.428 nan 8.270 nan 0.000 0.422 74 I N 0.260 120.842 120.570 0.019 0.000 2.252 74 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 74 I C 2.216 178.357 176.117 0.040 0.000 1.102 74 I CA 0.971 62.282 61.300 0.019 0.000 1.385 74 I CB -0.388 37.633 38.000 0.034 0.000 1.064 74 I HN 0.233 nan 8.210 nan 0.000 0.414 75 E N 1.130 121.356 120.200 0.044 0.000 2.038 75 E HA -0.242 4.106 4.350 -0.003 0.000 0.195 75 E C 1.786 178.421 176.600 0.058 0.000 1.000 75 E CA 1.676 58.107 56.400 0.052 0.000 0.803 75 E CB -0.139 29.587 29.700 0.043 0.000 0.750 75 E HN 0.434 nan 8.360 nan 0.000 0.448 76 D N 0.404 120.832 120.400 0.048 0.000 2.126 76 D HA -0.166 4.472 4.640 -0.003 0.000 0.190 76 D C 1.968 178.321 176.300 0.088 0.000 1.001 76 D CA 0.882 54.914 54.000 0.054 0.000 0.841 76 D CB -0.575 40.244 40.800 0.031 0.000 0.949 76 D HN 0.031 nan 8.370 nan 0.000 0.446 77 V N 0.536 120.497 119.914 0.078 0.000 2.427 77 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 77 V C 2.147 178.369 176.094 0.214 0.000 1.051 77 V CA 2.083 64.466 62.300 0.138 0.000 1.048 77 V CB -0.467 31.396 31.823 0.066 0.000 0.666 77 V HN 0.213 nan 8.190 nan 0.000 0.456 78 A N -0.054 122.851 122.820 0.141 0.000 1.902 78 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 78 A C 2.451 180.121 177.584 0.142 0.000 1.181 78 A CA 2.109 54.233 52.037 0.146 0.000 0.623 78 A CB -1.057 18.011 19.000 0.114 0.000 0.818 78 A HN 0.808 nan 8.150 nan 0.000 0.443 79 A N -1.367 121.523 122.820 0.117 0.000 1.908 79 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 79 A C 2.145 179.777 177.584 0.080 0.000 1.181 79 A CA 1.803 53.889 52.037 0.083 0.000 0.627 79 A CB -0.842 18.199 19.000 0.069 0.000 0.818 79 A HN 0.801 nan 8.150 nan 0.000 0.445 80 Y N 0.665 120.959 120.300 -0.010 0.000 2.114 80 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 80 Y C 2.324 178.146 175.900 -0.130 0.000 1.143 80 Y CA 2.021 60.079 58.100 -0.070 0.000 1.135 80 Y CB -0.511 37.932 38.460 -0.029 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N -0.374 119.579 119.914 0.066 0.000 2.282 81 V HA -0.373 3.745 4.120 -0.003 0.000 0.249 81 V C 2.390 178.413 176.094 -0.118 0.000 1.057 81 V CA 1.987 64.294 62.300 0.011 0.000 1.032 81 V CB -1.128 30.855 31.823 0.267 0.000 0.645 81 V HN 0.407 nan 8.190 nan 0.000 0.447 82 V N 0.461 120.369 119.914 -0.010 0.000 2.255 82 V HA -0.330 3.788 4.120 -0.003 0.000 0.247 82 V C 2.320 178.332 176.094 -0.136 0.000 1.051 82 V CA 2.531 64.842 62.300 0.019 0.000 1.018 82 V CB -0.825 31.040 31.823 0.069 0.000 0.641 82 V HN 0.668 nan 8.190 nan 0.000 0.445 83 D N -0.738 119.535 120.400 -0.212 0.000 2.104 83 D HA -0.211 4.427 4.640 -0.003 0.000 0.194 83 D C 2.265 178.287 176.300 -0.462 0.000 0.994 83 D CA 1.327 55.163 54.000 -0.274 0.000 0.830 83 D CB -0.065 40.591 40.800 -0.239 0.000 0.959 83 D HN 0.323 nan 8.370 nan 0.000 0.452 84 Q N -0.355 118.971 119.800 -0.791 0.000 2.119 84 Q HA -0.032 4.306 4.340 -0.003 0.000 0.201 84 Q C 2.198 177.498 176.000 -1.167 0.000 0.972 84 Q CA 1.237 56.313 55.803 -1.212 0.000 0.847 84 Q CB -0.335 27.118 28.738 -2.140 0.000 0.903 84 Q HN 0.424 nan 8.270 nan 0.000 0.433 85 A N 0.993 123.360 122.820 -0.756 0.000 1.969 85 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 85 A C 1.935 179.431 177.584 -0.146 0.000 1.169 85 A CA 0.979 52.849 52.037 -0.278 0.000 0.635 85 A CB -0.150 18.893 19.000 0.071 0.000 0.810 85 A HN 0.167 nan 8.150 nan 0.000 0.445 86 E N -0.153 119.950 120.200 -0.161 0.000 2.106 86 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 86 E C 1.803 178.335 176.600 -0.114 0.000 0.984 86 E CA 0.974 57.319 56.400 -0.091 0.000 0.806 86 E CB -0.105 29.538 29.700 -0.094 0.000 0.750 86 E HN 0.495 nan 8.360 nan 0.000 0.458 87 K N -0.318 119.964 120.400 -0.196 0.000 2.356 87 K HA -0.018 4.300 4.320 -0.003 0.000 0.195 87 K C 0.668 177.191 176.600 -0.128 0.000 1.037 87 K CA 0.911 57.102 56.287 -0.160 0.000 1.014 87 K CB 0.635 33.019 32.500 -0.193 0.000 0.815 87 K HN 0.215 nan 8.250 nan 0.000 0.507 88 G N 0.940 109.642 108.800 -0.164 0.000 2.145 88 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.176 88 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.176 88 G C -0.462 174.493 174.900 0.091 0.000 1.013 88 G CA -0.071 45.023 45.100 -0.009 0.000 0.689 88 G HN 0.267 nan 8.290 nan 0.000 0.506 89 W N 0.000 121.246 121.300 -0.090 0.000 2.388 89 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 89 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 89 W CB 0.000 29.416 29.460 -0.073 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535