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 1jbm_1_F DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.101 176.094 0.012 0.000 0.000 11 V CA 0.000 62.311 62.300 0.019 0.000 0.000 11 V CB 0.000 31.840 31.823 0.029 0.000 0.000 12 Q N -0.260 119.547 119.800 0.012 0.000 2.010 12 Q HA 0.243 4.583 4.340 0.001 0.000 0.215 12 Q C 0.401 176.404 176.000 0.005 0.000 0.984 12 Q CA -0.067 55.740 55.803 0.007 0.000 0.853 12 Q CB 0.244 28.986 28.738 0.007 0.000 0.922 12 Q HN 0.529 nan 8.270 nan 0.000 0.478 13 R N 1.153 121.657 120.500 0.007 0.000 2.758 13 R HA -0.043 4.298 4.340 0.001 0.000 0.263 13 R C -1.633 174.667 176.300 0.000 0.000 1.010 13 R CA -0.744 55.358 56.100 0.004 0.000 1.114 13 R CB -0.808 29.497 30.300 0.008 0.000 0.985 13 R HN 0.324 nan 8.270 nan 0.000 0.439 14 P HA -0.182 nan 4.420 nan 0.000 0.215 14 P C 1.306 178.580 177.300 -0.044 0.000 1.163 14 P CA 1.146 64.229 63.100 -0.028 0.000 0.894 14 P CB 0.125 31.808 31.700 -0.029 0.000 0.791 15 L N -0.505 120.706 121.223 -0.020 0.000 2.093 15 L HA -0.130 4.211 4.340 0.001 0.000 0.208 15 L C 1.785 178.710 176.870 0.092 0.000 1.085 15 L CA 1.942 56.782 54.840 -0.000 0.000 0.755 15 L CB -1.684 40.419 42.059 0.075 0.000 0.904 15 L HN 0.074 nan 8.230 nan 0.000 0.435 16 D N 0.245 120.692 120.400 0.078 0.000 2.144 16 D HA -0.119 4.522 4.640 0.001 0.000 0.200 16 D C 2.219 178.566 176.300 0.077 0.000 0.978 16 D CA 1.422 55.478 54.000 0.093 0.000 0.833 16 D CB 0.199 41.030 40.800 0.052 0.000 0.961 16 D HN 0.257 nan 8.370 nan 0.000 0.470 17 A N 1.271 124.108 122.820 0.028 0.000 1.898 17 A HA -0.073 4.248 4.320 0.001 0.000 0.216 17 A C 2.258 179.838 177.584 -0.006 0.000 1.181 17 A CA 0.494 52.537 52.037 0.010 0.000 0.620 17 A CB -0.805 18.188 19.000 -0.011 0.000 0.819 17 A HN 0.218 nan 8.150 nan 0.000 0.442 18 L N -0.278 120.896 121.223 -0.082 0.000 2.189 18 L HA -0.201 4.140 4.340 0.001 0.000 0.214 18 L C 2.403 179.247 176.870 -0.044 0.000 1.097 18 L CA 1.492 56.199 54.840 -0.222 0.000 0.764 18 L CB -0.659 41.011 42.059 -0.650 0.000 0.900 18 L HN 0.497 nan 8.230 nan 0.000 0.436 19 G N -0.540 108.383 108.800 0.204 0.000 2.448 19 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 19 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 19 G C 1.216 176.222 174.900 0.175 0.000 1.127 19 G CA 0.496 45.813 45.100 0.362 0.000 0.766 19 G HN 0.414 nan 8.290 nan 0.000 0.552 20 N N 0.835 119.593 118.700 0.096 0.000 2.453 20 N HA -0.040 4.701 4.740 0.001 0.000 0.183 20 N C 1.954 177.497 175.510 0.056 0.000 1.041 20 N CA 0.741 53.827 53.050 0.060 0.000 0.900 20 N CB -0.011 38.496 38.487 0.034 0.000 0.961 20 N HN 0.173 nan 8.380 nan 0.000 0.443 21 S N 0.201 115.937 115.700 0.060 0.000 2.575 21 S HA 0.214 4.684 4.470 0.001 0.000 0.215 21 S C 0.761 175.409 174.600 0.081 0.000 0.966 21 S CA -0.313 57.917 58.200 0.050 0.000 0.911 21 S CB 0.280 63.490 63.200 0.017 0.000 0.780 21 S HN 0.221 nan 8.310 nan 0.000 0.514 22 L N 2.695 123.991 121.223 0.122 0.000 2.514 22 L HA 0.028 4.368 4.340 0.001 0.000 0.280 22 L C 0.577 177.491 176.870 0.073 0.000 1.223 22 L CA -0.031 54.882 54.840 0.122 0.000 0.864 22 L CB 0.037 42.167 42.059 0.119 0.000 1.118 22 L HN 0.289 nan 8.230 nan 0.000 0.494 23 N N 0.154 118.891 118.700 0.062 0.000 2.828 23 N HA -0.175 4.565 4.740 0.001 0.000 0.248 23 N C -0.372 175.163 175.510 0.040 0.000 1.044 23 N CA 1.073 54.149 53.050 0.044 0.000 0.851 23 N CB -0.932 37.575 38.487 0.034 0.000 1.136 23 N HN 0.545 nan 8.380 nan 0.000 0.572 24 S N 0.175 115.902 115.700 0.045 0.000 2.607 24 S HA 0.638 5.108 4.470 0.001 0.000 0.303 24 S C -2.479 172.144 174.600 0.040 0.000 1.086 24 S CA -1.076 57.147 58.200 0.038 0.000 0.995 24 S CB 2.600 65.821 63.200 0.034 0.000 1.084 24 S HN -0.108 nan 8.310 nan 0.000 0.507 25 P HA 0.280 nan 4.420 nan 0.000 0.271 25 P C -0.997 176.328 177.300 0.040 0.000 1.216 25 P CA -0.327 62.796 63.100 0.038 0.000 0.771 25 P CB 0.471 32.191 31.700 0.032 0.000 0.864 26 V N 0.846 120.788 119.914 0.048 0.000 3.102 26 V HA 0.601 4.722 4.120 0.001 0.000 0.312 26 V C -0.596 175.536 176.094 0.063 0.000 1.135 26 V CA -1.089 61.241 62.300 0.050 0.000 1.022 26 V CB 2.249 34.096 31.823 0.041 0.000 1.056 26 V HN 0.261 nan 8.190 nan 0.000 0.436 27 I N 2.992 123.607 120.570 0.074 0.000 2.362 27 I HA 0.456 4.626 4.170 0.001 0.000 0.289 27 I C -1.093 175.064 176.117 0.066 0.000 0.994 27 I CA -0.529 60.822 61.300 0.084 0.000 1.158 27 I CB 1.750 39.824 38.000 0.122 0.000 1.315 27 I HN 0.415 nan 8.210 nan 0.000 0.451 28 I N 6.301 126.899 120.570 0.046 0.000 2.359 28 I HA 0.277 4.448 4.170 0.001 0.000 0.284 28 I C 0.058 176.117 176.117 -0.096 0.000 1.018 28 I CA -0.894 60.399 61.300 -0.011 0.000 1.173 28 I CB 1.030 39.045 38.000 0.026 0.000 1.326 28 I HN 0.447 nan 8.210 nan 0.000 0.462 29 K N 6.985 127.169 120.400 -0.360 0.000 2.258 29 K HA 0.618 4.939 4.320 0.001 0.000 0.284 29 K C -0.888 175.544 176.600 -0.279 0.000 1.051 29 K CA -0.108 55.893 56.287 -0.477 0.000 0.923 29 K CB 0.744 32.491 32.500 -1.255 0.000 1.046 29 K HN 0.498 nan 8.250 nan 0.000 0.474 30 L N 3.021 124.170 121.223 -0.123 0.000 2.331 30 L HA 0.493 4.833 4.340 0.001 0.000 0.268 30 L C 0.339 177.181 176.870 -0.047 0.000 1.015 30 L CA -1.294 53.511 54.840 -0.058 0.000 0.807 30 L CB 1.299 43.370 42.059 0.019 0.000 1.293 30 L HN 0.532 nan 8.230 nan 0.000 0.451 31 K N 0.256 120.641 120.400 -0.025 0.000 2.380 31 K HA 0.260 4.580 4.320 0.001 0.000 0.267 31 K C 0.805 177.404 176.600 -0.002 0.000 0.990 31 K CA 0.820 57.100 56.287 -0.012 0.000 0.946 31 K CB 0.275 32.772 32.500 -0.005 0.000 0.937 31 K HN 0.877 nan 8.250 nan 0.000 0.491 32 G N 1.938 110.739 108.800 0.001 0.000 2.136 32 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 32 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 32 G C 0.040 174.941 174.900 0.002 0.000 0.989 32 G CA 0.401 45.504 45.100 0.005 0.000 0.682 32 G HN 0.937 nan 8.290 nan 0.000 0.522 33 D N -1.278 119.120 120.400 -0.004 0.000 2.708 33 D HA -0.192 4.448 4.640 0.001 0.000 0.236 33 D C 0.882 177.175 176.300 -0.012 0.000 1.146 33 D CA 1.618 55.613 54.000 -0.008 0.000 0.662 33 D CB -0.207 40.594 40.800 0.002 0.000 1.059 33 D HN 0.709 nan 8.370 nan 0.000 0.428 34 R N 0.757 121.253 120.500 -0.006 0.000 2.782 34 R HA 0.783 5.124 4.340 0.001 0.000 0.258 34 R C 0.261 176.560 176.300 -0.002 0.000 1.055 34 R CA -0.668 55.434 56.100 0.003 0.000 1.065 34 R CB 1.029 31.363 30.300 0.057 0.000 1.172 34 R HN 0.494 nan 8.270 nan 0.000 0.510 35 E N 0.630 120.817 120.200 -0.021 0.000 2.343 35 E HA 0.443 4.793 4.350 0.001 0.000 0.278 35 E C -1.584 174.975 176.600 -0.068 0.000 0.910 35 E CA -0.426 55.968 56.400 -0.011 0.000 0.757 35 E CB 1.313 30.984 29.700 -0.050 0.000 1.218 35 E HN 0.256 nan 8.360 nan 0.000 0.435 36 F N 1.830 121.751 119.950 -0.048 0.000 2.561 36 F HA 0.619 5.147 4.527 0.001 0.000 0.321 36 F C 0.078 175.867 175.800 -0.019 0.000 1.065 36 F CA -0.536 57.448 58.000 -0.028 0.000 0.934 36 F CB 2.146 41.132 39.000 -0.025 0.000 1.215 36 F HN 0.354 nan 8.300 nan 0.000 0.471 37 R N 0.699 121.275 120.500 0.125 0.000 2.795 37 R HA 0.863 5.204 4.340 0.001 0.000 0.275 37 R C -0.601 175.765 176.300 0.109 0.000 0.981 37 R CA -1.141 55.014 56.100 0.091 0.000 0.917 37 R CB 2.371 32.692 30.300 0.034 0.000 1.202 37 R HN 0.894 nan 8.270 nan 0.000 0.469 38 G N 0.141 108.995 108.800 0.089 0.000 2.317 38 G HA2 0.267 4.227 3.960 0.001 0.000 0.293 38 G HA3 0.267 4.227 3.960 0.001 0.000 0.293 38 G C -1.877 173.062 174.900 0.065 0.000 1.287 38 G CA -0.712 44.437 45.100 0.082 0.000 0.850 38 G HN 0.320 nan 8.290 nan 0.000 0.515 39 V N 0.781 120.729 119.914 0.058 0.000 2.394 39 V HA 0.527 4.648 4.120 0.001 0.000 0.282 39 V C 0.223 176.351 176.094 0.057 0.000 1.031 39 V CA -0.631 61.700 62.300 0.051 0.000 0.881 39 V CB 1.282 33.130 31.823 0.042 0.000 0.982 39 V HN 0.790 nan 8.190 nan 0.000 0.451 40 L N 6.599 127.860 121.223 0.063 0.000 2.410 40 L HA 0.339 4.679 4.340 0.001 0.000 0.273 40 L C 0.932 177.854 176.870 0.087 0.000 1.144 40 L CA 0.865 55.755 54.840 0.083 0.000 0.863 40 L CB 0.363 42.480 42.059 0.098 0.000 1.140 40 L HN 0.513 nan 8.230 nan 0.000 0.463 41 K N 2.303 122.753 120.400 0.083 0.000 2.425 41 K HA 0.333 4.654 4.320 0.001 0.000 0.201 41 K C -0.080 176.547 176.600 0.046 0.000 1.128 41 K CA 0.180 56.501 56.287 0.058 0.000 1.000 41 K CB 0.633 33.154 32.500 0.035 0.000 0.961 41 K HN 0.589 nan 8.250 nan 0.000 0.555 42 S N -0.107 115.639 115.700 0.078 0.000 2.565 42 S HA 0.647 5.118 4.470 0.001 0.000 0.274 42 S C -1.975 172.696 174.600 0.118 0.000 1.144 42 S CA -0.842 57.359 58.200 0.002 0.000 0.849 42 S CB 0.705 63.890 63.200 -0.025 0.000 1.103 42 S HN 0.157 nan 8.310 nan 0.000 0.455 43 F N 1.061 121.009 119.950 -0.004 0.000 2.744 43 F HA 0.757 5.285 4.527 0.001 0.000 0.311 43 F C -1.221 174.575 175.800 -0.007 0.000 1.144 43 F CA -0.919 57.078 58.000 -0.004 0.000 0.938 43 F CB 0.518 39.515 39.000 -0.005 0.000 1.292 43 F HN 0.561 nan 8.300 nan 0.000 0.444 44 D N 1.292 121.804 120.400 0.186 0.000 2.621 44 D HA 0.362 5.002 4.640 0.001 0.000 0.255 44 D C 0.530 176.919 176.300 0.148 0.000 1.122 44 D CA -0.823 53.217 54.000 0.066 0.000 1.096 44 D CB 0.862 41.696 40.800 0.056 0.000 1.282 44 D HN 0.671 nan 8.370 nan 0.000 0.619 45 L N -0.800 120.388 121.223 -0.059 0.000 2.362 45 L HA -0.080 4.260 4.340 0.001 0.000 0.219 45 L C 1.320 178.063 176.870 -0.212 0.000 1.134 45 L CA 0.992 55.755 54.840 -0.128 0.000 0.807 45 L CB -0.718 41.205 42.059 -0.227 0.000 0.927 45 L HN 0.419 nan 8.230 nan 0.000 0.447 46 H N -1.103 118.011 119.070 0.073 0.000 2.547 46 H HA 0.109 4.665 4.556 0.001 0.000 0.266 46 H C 1.143 176.498 175.328 0.046 0.000 0.988 46 H CA 0.000 56.076 56.048 0.046 0.000 1.147 46 H CB 0.259 30.039 29.762 0.030 0.000 1.365 46 H HN 0.095 nan 8.280 nan 0.000 0.589 47 M N -0.147 119.535 119.600 0.137 0.000 2.943 47 M HA -0.228 4.252 4.480 0.001 0.000 0.198 47 M C -0.762 175.600 176.300 0.103 0.000 0.606 47 M CA 0.050 55.409 55.300 0.098 0.000 0.744 47 M CB -0.904 31.710 32.600 0.024 0.000 2.671 47 M HN 0.316 nan 8.290 nan 0.000 0.342 48 N N 2.077 120.859 118.700 0.137 0.000 2.441 48 N HA 0.581 5.322 4.740 0.001 0.000 0.251 48 N C -0.356 175.221 175.510 0.111 0.000 1.242 48 N CA 0.488 53.592 53.050 0.090 0.000 0.898 48 N CB 0.658 39.199 38.487 0.091 0.000 1.100 48 N HN 0.408 nan 8.380 nan 0.000 0.443 49 L N -2.048 119.212 121.223 0.063 0.000 2.671 49 L HA 0.676 5.017 4.340 0.001 0.000 0.259 49 L C -1.016 175.875 176.870 0.035 0.000 1.021 49 L CA -1.087 53.811 54.840 0.097 0.000 0.871 49 L CB 1.167 43.298 42.059 0.119 0.000 1.472 49 L HN 0.085 nan 8.230 nan 0.000 0.410 50 V N 1.824 121.768 119.914 0.050 0.000 2.555 50 V HA 0.634 4.755 4.120 0.001 0.000 0.302 50 V C -0.178 175.935 176.094 0.031 0.000 1.038 50 V CA -0.393 61.919 62.300 0.020 0.000 0.887 50 V CB 1.635 33.469 31.823 0.018 0.000 0.991 50 V HN 0.667 nan 8.190 nan 0.000 0.434 51 L N 3.575 124.809 121.223 0.018 0.000 2.333 51 L HA 0.660 5.000 4.340 0.001 0.000 0.269 51 L C -0.476 176.420 176.870 0.043 0.000 1.010 51 L CA -0.742 54.123 54.840 0.041 0.000 0.818 51 L CB 2.147 44.241 42.059 0.059 0.000 1.306 51 L HN 0.530 nan 8.230 nan 0.000 0.430 52 N N 0.278 119.006 118.700 0.048 0.000 2.384 52 N HA 0.257 4.997 4.740 0.001 0.000 0.301 52 N C -0.881 174.659 175.510 0.050 0.000 1.133 52 N CA -0.388 52.687 53.050 0.043 0.000 0.853 52 N CB 1.253 39.760 38.487 0.034 0.000 1.241 52 N HN 0.482 nan 8.380 nan 0.000 0.502 53 D N -0.866 119.562 120.400 0.046 0.000 2.686 53 D HA -0.180 4.461 4.640 0.001 0.000 0.235 53 D C -0.630 175.705 176.300 0.059 0.000 1.160 53 D CA 0.651 54.677 54.000 0.044 0.000 0.645 53 D CB -1.074 39.747 40.800 0.034 0.000 1.039 53 D HN 0.570 nan 8.370 nan 0.000 0.423 54 A N 0.521 123.393 122.820 0.087 0.000 2.316 54 A HA 0.541 4.861 4.320 0.001 0.000 0.284 54 A C 0.502 178.146 177.584 0.100 0.000 1.115 54 A CA -0.247 51.872 52.037 0.137 0.000 0.812 54 A CB 1.071 20.209 19.000 0.231 0.000 1.064 54 A HN 0.149 nan 8.150 nan 0.000 0.489 55 E N 0.700 120.927 120.200 0.044 0.000 2.266 55 E HA 0.375 4.726 4.350 0.001 0.000 0.268 55 E C -1.103 175.289 176.600 -0.346 0.000 0.879 55 E CA -0.647 55.698 56.400 -0.091 0.000 0.762 55 E CB 2.402 32.057 29.700 -0.074 0.000 1.199 55 E HN 0.750 nan 8.360 nan 0.000 0.422 56 E N 2.912 122.796 120.200 -0.525 0.000 2.175 56 E HA 0.371 4.722 4.350 0.001 0.000 0.278 56 E C -1.342 174.996 176.600 -0.436 0.000 0.969 56 E CA -0.598 55.253 56.400 -0.916 0.000 0.796 56 E CB 0.791 29.949 29.700 -0.904 0.000 1.104 56 E HN 0.270 nan 8.360 nan 0.000 0.395 57 L N 3.234 124.243 121.223 -0.358 0.000 2.333 57 L HA 0.540 4.881 4.340 0.001 0.000 0.269 57 L C -0.368 176.417 176.870 -0.142 0.000 1.010 57 L CA -0.487 54.242 54.840 -0.185 0.000 0.818 57 L CB 1.922 43.906 42.059 -0.125 0.000 1.306 57 L HN 0.589 nan 8.230 nan 0.000 0.430 58 E N 0.675 120.820 120.200 -0.092 0.000 2.321 58 E HA 0.212 4.562 4.350 0.001 0.000 0.278 58 E C -0.868 175.707 176.600 -0.041 0.000 0.902 58 E CA -0.343 56.019 56.400 -0.063 0.000 0.758 58 E CB 1.444 31.108 29.700 -0.060 0.000 1.213 58 E HN 0.659 nan 8.360 nan 0.000 0.426 59 D N 2.789 123.172 120.400 -0.028 0.000 3.028 59 D HA -0.250 4.390 4.640 0.001 0.000 0.211 59 D C 0.655 176.945 176.300 -0.017 0.000 1.136 59 D CA 2.886 56.876 54.000 -0.017 0.000 0.987 59 D CB -0.948 39.842 40.800 -0.016 0.000 1.128 59 D HN 0.934 nan 8.370 nan 0.000 0.406 60 G N -1.153 107.633 108.800 -0.024 0.000 2.192 60 G HA2 -0.192 3.768 3.960 0.001 0.000 0.193 60 G HA3 -0.192 3.768 3.960 0.001 0.000 0.193 60 G C -0.154 174.730 174.900 -0.028 0.000 0.999 60 G CA 0.124 45.212 45.100 -0.020 0.000 0.659 60 G HN 0.584 nan 8.290 nan 0.000 0.503 61 E N -0.016 120.162 120.200 -0.037 0.000 2.227 61 E HA 0.637 4.987 4.350 0.001 0.000 0.268 61 E C -0.235 176.328 176.600 -0.060 0.000 0.907 61 E CA -1.148 55.228 56.400 -0.040 0.000 0.786 61 E CB 2.823 32.503 29.700 -0.033 0.000 1.191 61 E HN 0.076 nan 8.360 nan 0.000 0.411 62 V N 2.509 122.388 119.914 -0.059 0.000 2.439 62 V HA 0.011 4.131 4.120 0.001 0.000 0.271 62 V C 1.094 177.143 176.094 -0.074 0.000 1.040 62 V CA 0.745 62.998 62.300 -0.078 0.000 1.002 62 V CB 0.554 32.341 31.823 -0.061 0.000 1.000 62 V HN 1.011 nan 8.190 nan 0.000 0.477 63 T N 2.288 116.783 114.554 -0.099 0.000 3.001 63 T HA 0.269 4.619 4.350 0.001 0.000 0.251 63 T C 0.572 175.230 174.700 -0.071 0.000 1.040 63 T CA -0.144 61.909 62.100 -0.077 0.000 0.985 63 T CB 0.343 69.165 68.868 -0.078 0.000 1.011 63 T HN 0.558 nan 8.240 nan 0.000 0.509 64 R N 0.033 120.478 120.500 -0.092 0.000 2.664 64 R HA 0.471 4.811 4.340 0.001 0.000 0.266 64 R C -1.766 174.500 176.300 -0.056 0.000 1.046 64 R CA -0.796 55.269 56.100 -0.060 0.000 0.885 64 R CB 1.155 31.428 30.300 -0.045 0.000 1.254 64 R HN -0.072 nan 8.270 nan 0.000 0.465 65 R N 4.010 124.501 120.500 -0.016 0.000 2.310 65 R HA 0.299 4.639 4.340 0.001 0.000 0.324 65 R C -0.002 176.320 176.300 0.038 0.000 0.955 65 R CA -0.568 55.534 56.100 0.005 0.000 0.830 65 R CB 1.092 31.395 30.300 0.006 0.000 1.154 65 R HN 0.514 nan 8.270 nan 0.000 0.458 66 L N 1.522 122.793 121.223 0.079 0.000 2.667 66 L HA 0.213 4.554 4.340 0.001 0.000 0.232 66 L C 1.537 178.462 176.870 0.090 0.000 1.138 66 L CA 0.448 55.360 54.840 0.120 0.000 0.921 66 L CB -0.184 42.029 42.059 0.257 0.000 1.180 66 L HN 0.972 nan 8.230 nan 0.000 0.487 67 G N 0.199 109.040 108.800 0.067 0.000 2.652 67 G HA2 -0.349 3.612 3.960 0.001 0.000 0.318 67 G HA3 -0.349 3.612 3.960 0.001 0.000 0.318 67 G C 0.268 175.202 174.900 0.057 0.000 1.295 67 G CA 0.433 45.563 45.100 0.051 0.000 0.999 67 G HN 0.223 nan 8.290 nan 0.000 0.548 68 T N 0.441 115.019 114.554 0.040 0.000 2.884 68 T HA 0.485 4.835 4.350 0.001 0.000 0.298 68 T C -0.095 174.622 174.700 0.028 0.000 0.998 68 T CA 0.559 62.678 62.100 0.033 0.000 1.124 68 T CB 1.518 70.398 68.868 0.021 0.000 0.931 68 T HN 1.445 nan 8.240 nan 0.000 0.531 69 V N 4.529 124.452 119.914 0.015 0.000 2.888 69 V HA 0.679 4.799 4.120 0.001 0.000 0.309 69 V C -1.679 174.382 176.094 -0.056 0.000 1.114 69 V CA -1.072 61.216 62.300 -0.020 0.000 0.940 69 V CB 2.175 33.983 31.823 -0.025 0.000 1.021 69 V HN 0.713 nan 8.190 nan 0.000 0.426 70 L N 7.226 128.408 121.223 -0.069 0.000 2.287 70 L HA 0.688 5.028 4.340 0.001 0.000 0.287 70 L C -0.740 176.057 176.870 -0.121 0.000 1.022 70 L CA 0.181 54.980 54.840 -0.068 0.000 0.814 70 L CB 1.070 43.105 42.059 -0.040 0.000 1.217 70 L HN 0.605 nan 8.230 nan 0.000 0.420 71 I N 5.075 125.560 120.570 -0.141 0.000 2.404 71 I HA 0.442 4.613 4.170 0.001 0.000 0.293 71 I C 0.227 176.285 176.117 -0.098 0.000 0.992 71 I CA -0.784 60.404 61.300 -0.187 0.000 1.149 71 I CB 1.371 39.209 38.000 -0.270 0.000 1.315 71 I HN 0.511 nan 8.210 nan 0.000 0.446 72 R N 3.548 123.998 120.500 -0.083 0.000 2.347 72 R HA 0.150 4.491 4.340 0.001 0.000 0.304 72 R C 1.302 177.584 176.300 -0.030 0.000 1.072 72 R CA 0.022 56.097 56.100 -0.042 0.000 0.980 72 R CB 0.889 31.165 30.300 -0.041 0.000 0.986 72 R HN 0.933 nan 8.270 nan 0.000 0.448 73 G N 2.078 110.881 108.800 0.006 0.000 2.462 73 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 73 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 73 G C 0.965 175.869 174.900 0.008 0.000 1.121 73 G CA 0.758 45.869 45.100 0.018 0.000 0.758 73 G HN 0.688 nan 8.290 nan 0.000 0.559 74 D N 0.404 120.806 120.400 0.004 0.000 2.265 74 D HA -0.072 4.569 4.640 0.001 0.000 0.208 74 D C 2.041 178.336 176.300 -0.008 0.000 0.977 74 D CA 0.805 54.805 54.000 0.000 0.000 0.871 74 D CB -0.055 40.740 40.800 -0.008 0.000 0.925 74 D HN 0.272 nan 8.370 nan 0.000 0.485 75 N N -0.290 118.398 118.700 -0.020 0.000 2.353 75 N HA 0.043 4.783 4.740 0.001 0.000 0.185 75 N C 0.133 175.625 175.510 -0.031 0.000 1.098 75 N CA 0.095 53.131 53.050 -0.024 0.000 0.872 75 N CB 0.871 39.338 38.487 -0.033 0.000 0.970 75 N HN 0.312 nan 8.380 nan 0.000 0.467 76 I N 1.026 121.577 120.570 -0.032 0.000 2.529 76 I HA -0.002 4.169 4.170 0.001 0.000 0.284 76 I C 1.392 177.488 176.117 -0.035 0.000 1.082 76 I CA -0.226 61.047 61.300 -0.046 0.000 1.406 76 I CB 1.615 39.590 38.000 -0.041 0.000 1.405 76 I HN -0.227 nan 8.210 nan 0.000 0.548 77 V N 6.210 126.081 119.914 -0.071 0.000 2.581 77 V HA 0.025 4.145 4.120 0.001 0.000 0.240 77 V C -0.293 175.839 176.094 0.063 0.000 1.054 77 V CA 0.791 63.077 62.300 -0.023 0.000 1.076 77 V CB 0.012 31.800 31.823 -0.059 0.000 0.748 77 V HN 0.787 nan 8.190 nan 0.000 0.474 78 Y N -2.126 118.172 120.300 -0.002 0.000 2.656 78 Y HA 0.768 5.318 4.550 -0.000 0.000 0.334 78 Y C -1.382 174.510 175.900 -0.014 0.000 1.179 78 Y CA -2.340 55.752 58.100 -0.012 0.000 1.050 78 Y CB 0.993 39.447 38.460 -0.009 0.000 1.308 78 Y HN -0.064 nan 8.280 nan 0.000 0.456 79 I N 2.954 123.693 120.570 0.282 0.000 2.533 79 I HA 0.670 4.841 4.170 0.001 0.000 0.290 79 I C -0.898 175.326 176.117 0.178 0.000 1.056 79 I CA -0.721 60.675 61.300 0.159 0.000 1.057 79 I CB 2.359 40.371 38.000 0.020 0.000 1.240 79 I HN 0.867 nan 8.210 nan 0.000 0.423 80 S N 4.529 120.330 115.700 0.168 0.000 2.618 80 S HA 0.686 5.156 4.470 0.001 0.000 0.277 80 S C -0.753 173.886 174.600 0.065 0.000 1.138 80 S CA -1.052 57.205 58.200 0.094 0.000 0.844 80 S CB 2.225 65.476 63.200 0.085 0.000 1.127 80 S HN 0.509 nan 8.310 nan 0.000 0.474 81 R N 0.366 120.887 120.500 0.035 0.000 2.590 81 R HA 0.625 4.966 4.340 0.001 0.000 0.274 81 R C 0.860 177.182 176.300 0.037 0.000 1.061 81 R CA 1.060 57.178 56.100 0.030 0.000 1.081 81 R CB 0.130 30.440 30.300 0.017 0.000 0.984 81 R HN 0.941 nan 8.270 nan 0.000 0.448 82 G N 1.300 110.122 108.800 0.036 0.000 3.410 82 G HA2 0.557 4.517 3.960 0.001 0.000 0.189 82 G HA3 0.557 4.517 3.960 0.001 0.000 0.189 82 G C -0.878 174.037 174.900 0.026 0.000 1.404 82 G CA -0.060 45.062 45.100 0.036 0.000 0.898 82 G HN 0.447 nan 8.290 nan 0.000 0.650 83 K N 0.000 120.415 120.400 0.025 0.000 2.780 83 K HA 0.000 4.320 4.320 0.001 0.000 0.191 83 K CA 0.000 56.299 56.287 0.020 0.000 0.838 83 K CB 0.000 32.510 32.500 0.016 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543