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 2ad7_1_B DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.845 175.900 -0.091 0.000 0.000 1 Y CA 0.000 58.018 58.100 -0.136 0.000 0.000 1 Y CB 0.000 38.337 38.460 -0.206 0.000 0.000 2 D N 1.840 122.122 120.400 -0.197 0.000 2.395 2 D HA 0.310 4.955 4.640 0.009 0.000 0.213 2 D C 1.651 177.767 176.300 -0.307 0.000 1.110 2 D CA 0.408 54.246 54.000 -0.271 0.000 0.835 2 D CB 0.301 41.027 40.800 -0.123 0.000 0.965 2 D HN 1.097 nan 8.370 nan 0.000 0.505 3 G N 0.763 109.361 108.800 -0.338 0.000 2.184 3 G HA2 -0.332 3.633 3.960 0.009 0.000 0.264 3 G HA3 -0.332 3.633 3.960 0.009 0.000 0.264 3 G C 0.958 175.848 174.900 -0.016 0.000 0.975 3 G CA 0.422 45.437 45.100 -0.141 0.000 0.642 3 G HN 0.362 nan 8.290 nan 0.000 0.536 4 Q N -0.090 119.697 119.800 -0.021 0.000 2.319 4 Q HA 0.160 4.505 4.340 0.009 0.000 0.202 4 Q C 0.665 176.674 176.000 0.016 0.000 0.896 4 Q CA 0.115 55.916 55.803 -0.003 0.000 0.942 4 Q CB 0.221 28.947 28.738 -0.019 0.000 1.083 4 Q HN 0.756 nan 8.270 nan 0.000 0.510 5 N N 0.636 119.356 118.700 0.034 0.000 2.621 5 N HA 0.208 4.953 4.740 0.009 0.000 0.237 5 N C -1.171 174.365 175.510 0.044 0.000 0.997 5 N CA -0.245 52.823 53.050 0.030 0.000 0.918 5 N CB 0.631 39.131 38.487 0.021 0.000 1.122 5 N HN -0.013 nan 8.380 nan 0.000 0.510 6 c N 3.280 121.905 118.600 0.042 0.000 2.319 6 c HA 0.250 4.826 4.570 0.009 0.000 0.335 6 c C 1.708 175.824 174.090 0.043 0.000 1.274 6 c CA -0.807 55.553 56.329 0.052 0.000 1.806 6 c CB 0.816 43.357 42.510 0.051 0.000 2.329 6 c HN 0.736 nan 8.230 nan 0.000 0.524 7 K N 1.978 122.408 120.400 0.051 0.000 2.288 7 K HA 0.022 4.348 4.320 0.009 0.000 0.201 7 K C 0.277 176.901 176.600 0.040 0.000 1.048 7 K CA 1.020 57.333 56.287 0.043 0.000 0.956 7 K CB 0.212 32.743 32.500 0.053 0.000 0.746 7 K HN 0.911 nan 8.250 nan 0.000 0.461 8 E N -0.075 120.152 120.200 0.045 0.000 2.401 8 E HA 0.304 4.660 4.350 0.009 0.000 0.280 8 E C -3.112 173.512 176.600 0.039 0.000 1.039 8 E CA -2.833 53.590 56.400 0.037 0.000 0.814 8 E CB 1.079 30.800 29.700 0.036 0.000 1.275 8 E HN -0.251 nan 8.360 nan 0.000 0.448 9 P HA 0.064 nan 4.420 nan 0.000 0.261 9 P C 0.672 177.993 177.300 0.035 0.000 1.183 9 P CA 1.842 64.960 63.100 0.030 0.000 0.761 9 P CB 0.352 32.065 31.700 0.023 0.000 0.785 10 G N 2.370 111.194 108.800 0.040 0.000 2.179 10 G HA2 -0.257 3.709 3.960 0.009 0.000 0.260 10 G HA3 -0.257 3.709 3.960 0.009 0.000 0.260 10 G C 0.312 175.248 174.900 0.060 0.000 0.977 10 G CA -0.042 45.085 45.100 0.044 0.000 0.641 10 G HN 0.668 nan 8.290 nan 0.000 0.533 11 N N -0.193 118.550 118.700 0.071 0.000 2.716 11 N HA 0.464 5.210 4.740 0.009 0.000 0.253 11 N C 0.541 176.124 175.510 0.122 0.000 1.170 11 N CA -0.051 53.058 53.050 0.097 0.000 0.807 11 N CB 0.184 38.719 38.487 0.080 0.000 1.183 11 N HN 0.137 nan 8.380 nan 0.000 0.524 12 c N 1.563 120.258 118.600 0.159 0.000 3.104 12 c HA 0.301 4.877 4.570 0.009 0.000 0.284 12 c C 0.786 175.020 174.090 0.240 0.000 1.326 12 c CA -0.996 55.433 56.329 0.167 0.000 1.725 12 c CB -1.996 40.598 42.510 0.141 0.000 2.156 12 c HN 0.757 nan 8.230 nan 0.000 0.638 13 W N 3.258 124.601 121.300 0.071 0.000 2.170 13 W HA 0.319 4.985 4.660 0.010 0.000 0.342 13 W C 0.028 176.434 176.519 -0.189 0.000 1.294 13 W CA 1.052 58.367 57.345 -0.051 0.000 1.246 13 W CB 0.394 29.795 29.460 -0.098 0.000 1.156 13 W HN 0.293 nan 8.180 nan 0.000 0.572 14 E N 3.830 122.974 120.200 -1.761 0.000 2.331 14 E HA 0.089 4.445 4.350 0.009 0.000 0.275 14 E C -0.565 174.674 176.600 -2.268 0.000 0.895 14 E CA -1.126 54.347 56.400 -1.546 0.000 0.753 14 E CB 1.290 30.584 29.700 -0.677 0.000 1.216 14 E HN 0.470 nan 8.360 nan 0.000 0.434 15 N N 2.204 119.980 118.700 -1.540 0.000 2.518 15 N HA 0.077 4.823 4.740 0.009 0.000 0.266 15 N C -0.514 174.722 175.510 -0.458 0.000 1.196 15 N CA -0.035 52.504 53.050 -0.852 0.000 0.947 15 N CB 1.025 39.368 38.487 -0.239 0.000 1.098 15 N HN 0.283 nan 8.380 nan 0.000 0.450 16 K N 1.021 121.275 120.400 -0.244 0.000 2.219 16 K HA 0.196 4.522 4.320 0.009 0.000 0.258 16 K C -2.044 174.656 176.600 0.167 0.000 1.008 16 K CA -1.340 54.925 56.287 -0.037 0.000 0.928 16 K CB 0.220 32.670 32.500 -0.084 0.000 0.983 16 K HN 0.520 nan 8.250 nan 0.000 0.484 17 P HA -0.092 nan 4.420 nan 0.000 0.262 17 P C 0.416 177.811 177.300 0.158 0.000 1.199 17 P CA 0.751 63.923 63.100 0.120 0.000 0.763 17 P CB 0.459 32.206 31.700 0.078 0.000 0.790 18 G N 1.993 110.830 108.800 0.061 0.000 2.175 18 G HA2 -0.222 3.743 3.960 0.009 0.000 0.244 18 G HA3 -0.222 3.743 3.960 0.009 0.000 0.244 18 G C -0.440 174.335 174.900 -0.208 0.000 0.982 18 G CA -0.317 44.733 45.100 -0.084 0.000 0.641 18 G HN 0.498 nan 8.290 nan 0.000 0.527 19 Y N 1.328 121.669 120.300 0.069 0.000 2.487 19 Y HA 0.620 5.176 4.550 0.010 0.000 0.337 19 Y C -1.722 174.244 175.900 0.111 0.000 1.076 19 Y CA -2.107 56.068 58.100 0.125 0.000 1.115 19 Y CB 1.832 40.343 38.460 0.086 0.000 1.235 19 Y HN -0.013 nan 8.280 nan 0.000 0.468 20 P HA 0.122 nan 4.420 nan 0.000 0.274 20 P C -0.509 176.944 177.300 0.255 0.000 1.231 20 P CA -0.141 63.094 63.100 0.225 0.000 0.790 20 P CB 1.394 33.222 31.700 0.214 0.000 0.951 21 E N 0.892 121.209 120.200 0.195 0.000 2.152 21 E HA -0.056 4.300 4.350 0.009 0.000 0.192 21 E C 0.207 176.969 176.600 0.270 0.000 0.983 21 E CA 1.053 57.601 56.400 0.246 0.000 0.818 21 E CB 0.065 29.852 29.700 0.145 0.000 0.758 21 E HN 0.462 nan 8.360 nan 0.000 0.467 22 K N 0.655 121.156 120.400 0.169 0.000 2.443 22 K HA 0.285 4.611 4.320 0.009 0.000 0.252 22 K C 0.621 177.284 176.600 0.104 0.000 0.933 22 K CA -0.232 56.118 56.287 0.104 0.000 0.792 22 K CB 2.026 34.566 32.500 0.067 0.000 1.185 22 K HN -0.011 nan 8.250 nan 0.000 0.425 23 I N -0.927 119.691 120.570 0.080 0.000 3.226 23 I HA 0.167 4.343 4.170 0.009 0.000 0.277 23 I C 0.794 176.945 176.117 0.057 0.000 1.243 23 I CA -0.015 61.347 61.300 0.103 0.000 1.459 23 I CB 0.232 38.296 38.000 0.105 0.000 1.093 23 I HN 0.344 nan 8.210 nan 0.000 0.453 24 A N 2.063 124.900 122.820 0.028 0.000 2.524 24 A HA 0.418 4.743 4.320 0.009 0.000 0.250 24 A C 1.493 179.084 177.584 0.013 0.000 1.078 24 A CA 0.677 52.720 52.037 0.010 0.000 0.761 24 A CB -0.666 18.338 19.000 0.006 0.000 1.012 24 A HN 1.008 nan 8.150 nan 0.000 0.500 25 G N 1.599 110.399 108.800 0.001 0.000 2.176 25 G HA2 -0.195 3.771 3.960 0.009 0.000 0.253 25 G HA3 -0.195 3.771 3.960 0.009 0.000 0.253 25 G C 0.626 175.518 174.900 -0.012 0.000 0.979 25 G CA 1.051 46.147 45.100 -0.005 0.000 0.641 25 G HN 2.142 nan 8.290 nan 0.000 0.530 26 S N -0.442 115.256 115.700 -0.004 0.000 2.758 26 S HA 0.642 5.118 4.470 0.009 0.000 0.292 26 S C 1.362 175.908 174.600 -0.090 0.000 1.131 26 S CA 0.267 58.448 58.200 -0.030 0.000 0.997 26 S CB 1.421 64.641 63.200 0.034 0.000 1.111 26 S HN 0.786 nan 8.310 nan 0.000 0.552 27 K N -0.737 119.525 120.400 -0.229 0.000 2.504 27 K HA -0.019 4.307 4.320 0.009 0.000 0.195 27 K C -0.003 176.407 176.600 -0.316 0.000 1.036 27 K CA 1.028 57.123 56.287 -0.320 0.000 0.984 27 K CB -0.491 31.730 32.500 -0.467 0.000 0.788 27 K HN 0.649 nan 8.250 nan 0.000 0.488 28 Y N 1.343 121.654 120.300 0.019 0.000 2.555 28 Y HA 0.203 4.759 4.550 0.010 0.000 0.259 28 Y C -0.054 175.836 175.900 -0.016 0.000 1.179 28 Y CA -1.709 56.404 58.100 0.021 0.000 1.230 28 Y CB -0.050 38.450 38.460 0.066 0.000 1.146 28 Y HN 0.085 nan 8.280 nan 0.000 0.526 29 D N 3.123 123.565 120.400 0.070 0.000 2.412 29 D HA -0.014 4.631 4.640 0.009 0.000 0.257 29 D C -1.387 174.875 176.300 -0.062 0.000 1.217 29 D CA -1.135 52.864 54.000 -0.001 0.000 0.897 29 D CB 1.381 42.168 40.800 -0.021 0.000 1.132 29 D HN 0.140 nan 8.370 nan 0.000 0.493 30 P HA -0.079 nan 4.420 nan 0.000 0.225 30 P C -0.209 176.851 177.300 -0.401 0.000 1.156 30 P CA 0.314 63.195 63.100 -0.366 0.000 0.787 30 P CB 0.172 31.457 31.700 -0.690 0.000 0.802 31 K N -0.117 120.129 120.400 -0.255 0.000 3.156 31 K HA -0.158 4.168 4.320 0.009 0.000 0.266 31 K C -0.082 176.464 176.600 -0.090 0.000 0.966 31 K CA 0.276 56.485 56.287 -0.130 0.000 0.719 31 K CB -1.737 30.721 32.500 -0.069 0.000 1.333 31 K HN 0.489 nan 8.250 nan 0.000 0.468 32 H N 0.883 119.955 119.070 0.004 0.000 2.815 32 H HA 0.024 4.586 4.556 0.010 0.000 0.350 32 H C 0.223 175.551 175.328 -0.000 0.000 1.080 32 H CA -0.117 55.931 56.048 0.001 0.000 1.433 32 H CB 0.699 30.459 29.762 -0.004 0.000 1.432 32 H HN 0.244 nan 8.280 nan 0.000 0.592 33 D N 3.186 123.669 120.400 0.138 0.000 2.277 33 D HA 0.122 4.768 4.640 0.009 0.000 0.249 33 D C -1.551 174.780 176.300 0.051 0.000 1.134 33 D CA -1.582 52.460 54.000 0.069 0.000 0.863 33 D CB 1.248 42.077 40.800 0.048 0.000 1.143 33 D HN 0.154 nan 8.370 nan 0.000 0.458 34 P HA -0.213 nan 4.420 nan 0.000 0.215 34 P C 1.368 178.674 177.300 0.010 0.000 1.157 34 P CA 0.699 63.812 63.100 0.022 0.000 0.874 34 P CB 0.206 31.917 31.700 0.018 0.000 0.790 35 V N -0.231 119.689 119.914 0.010 0.000 2.343 35 V HA -0.241 3.885 4.120 0.009 0.000 0.247 35 V C 2.505 178.599 176.094 0.000 0.000 1.051 35 V CA 2.091 64.394 62.300 0.004 0.000 1.036 35 V CB -1.178 30.648 31.823 0.006 0.000 0.654 35 V HN 0.110 nan 8.190 nan 0.000 0.451 36 E N 0.404 120.606 120.200 0.004 0.000 2.110 36 E HA -0.181 4.174 4.350 0.009 0.000 0.193 36 E C 2.027 178.614 176.600 -0.022 0.000 0.988 36 E CA 1.353 57.751 56.400 -0.003 0.000 0.804 36 E CB -0.398 29.307 29.700 0.008 0.000 0.745 36 E HN 0.566 nan 8.360 nan 0.000 0.458 37 L N 0.508 121.714 121.223 -0.028 0.000 2.131 37 L HA -0.140 4.206 4.340 0.009 0.000 0.210 37 L C 1.489 178.335 176.870 -0.039 0.000 1.092 37 L CA 0.919 55.727 54.840 -0.054 0.000 0.759 37 L CB -0.380 41.648 42.059 -0.051 0.000 0.903 37 L HN 0.144 nan 8.230 nan 0.000 0.435 38 N N -0.058 118.629 118.700 -0.023 0.000 2.461 38 N HA -0.044 4.702 4.740 0.009 0.000 0.188 38 N C 1.409 176.909 175.510 -0.015 0.000 1.134 38 N CA 0.352 53.392 53.050 -0.018 0.000 0.878 38 N CB 0.193 38.673 38.487 -0.011 0.000 0.972 38 N HN 0.364 nan 8.380 nan 0.000 0.456 39 K N 0.894 121.284 120.400 -0.017 0.000 2.097 39 K HA -0.115 4.211 4.320 0.009 0.000 0.206 39 K C 1.744 178.337 176.600 -0.012 0.000 1.049 39 K CA 1.070 57.350 56.287 -0.012 0.000 0.933 39 K CB 0.068 32.561 32.500 -0.012 0.000 0.717 39 K HN 0.303 nan 8.250 nan 0.000 0.442 40 Q N 0.473 120.263 119.800 -0.017 0.000 2.084 40 Q HA -0.216 4.130 4.340 0.009 0.000 0.202 40 Q C 2.160 178.154 176.000 -0.010 0.000 0.978 40 Q CA 1.535 57.329 55.803 -0.014 0.000 0.844 40 Q CB -0.036 28.690 28.738 -0.019 0.000 0.898 40 Q HN 0.374 nan 8.270 nan 0.000 0.426 41 E N 0.618 120.810 120.200 -0.012 0.000 2.077 41 E HA -0.218 4.138 4.350 0.009 0.000 0.193 41 E C 1.733 178.329 176.600 -0.007 0.000 0.989 41 E CA 0.942 57.336 56.400 -0.009 0.000 0.800 41 E CB 0.209 29.903 29.700 -0.011 0.000 0.746 41 E HN 0.230 nan 8.360 nan 0.000 0.452 42 E N 0.364 120.559 120.200 -0.007 0.000 2.110 42 E HA -0.157 4.199 4.350 0.009 0.000 0.193 42 E C 2.108 178.706 176.600 -0.004 0.000 0.988 42 E CA 1.044 57.441 56.400 -0.005 0.000 0.804 42 E CB -0.438 29.259 29.700 -0.005 0.000 0.745 42 E HN 0.174 nan 8.360 nan 0.000 0.458 43 S N 0.512 116.211 115.700 -0.002 0.000 2.368 43 S HA -0.086 4.390 4.470 0.009 0.000 0.224 43 S C 2.105 176.706 174.600 0.002 0.000 1.029 43 S CA 0.663 58.864 58.200 0.001 0.000 0.988 43 S CB -0.170 63.032 63.200 0.002 0.000 0.838 43 S HN 0.168 nan 8.310 nan 0.000 0.462 44 I N 1.262 121.833 120.570 0.001 0.000 2.286 44 I HA -0.167 4.008 4.170 0.009 0.000 0.248 44 I C 2.628 178.745 176.117 0.001 0.000 1.115 44 I CA 1.334 62.636 61.300 0.003 0.000 1.392 44 I CB -0.315 37.686 38.000 0.001 0.000 1.065 44 I HN 0.361 nan 8.210 nan 0.000 0.418 45 K N 1.365 121.763 120.400 -0.002 0.000 2.026 45 K HA -0.202 4.124 4.320 0.009 0.000 0.208 45 K C 2.226 178.822 176.600 -0.007 0.000 1.048 45 K CA 1.625 57.909 56.287 -0.005 0.000 0.929 45 K CB -0.121 32.376 32.500 -0.006 0.000 0.713 45 K HN 0.279 nan 8.250 nan 0.000 0.439 46 A N 1.403 124.219 122.820 -0.007 0.000 1.902 46 A HA -0.188 4.137 4.320 0.009 0.000 0.217 46 A C 2.162 179.738 177.584 -0.012 0.000 1.181 46 A CA 1.706 53.737 52.037 -0.010 0.000 0.623 46 A CB -0.548 18.447 19.000 -0.008 0.000 0.818 46 A HN 0.533 nan 8.150 nan 0.000 0.443 47 M N -0.482 119.116 119.600 -0.004 0.000 2.086 47 M HA -0.197 4.289 4.480 0.009 0.000 0.261 47 M C 1.277 177.575 176.300 -0.004 0.000 1.067 47 M CA 2.348 57.648 55.300 0.001 0.000 1.116 47 M CB -0.368 32.242 32.600 0.017 0.000 1.348 47 M HN 0.314 nan 8.290 nan 0.000 0.407 48 D N 0.631 121.030 120.400 -0.001 0.000 2.149 48 D HA -0.109 4.537 4.640 0.009 0.000 0.198 48 D C 1.934 178.227 176.300 -0.013 0.000 0.990 48 D CA 1.628 55.627 54.000 -0.002 0.000 0.839 48 D CB -0.231 40.569 40.800 -0.000 0.000 0.948 48 D HN 0.530 nan 8.370 nan 0.000 0.460 49 A N 0.717 123.525 122.820 -0.020 0.000 1.898 49 A HA -0.147 4.179 4.320 0.009 0.000 0.216 49 A C 2.171 179.725 177.584 -0.050 0.000 1.181 49 A CA 1.030 53.049 52.037 -0.030 0.000 0.620 49 A CB -0.300 18.683 19.000 -0.029 0.000 0.819 49 A HN 0.106 nan 8.150 nan 0.000 0.442 50 R N -0.290 120.173 120.500 -0.061 0.000 2.081 50 R HA -0.097 4.248 4.340 0.009 0.000 0.235 50 R C 1.784 178.011 176.300 -0.121 0.000 1.131 50 R CA 1.409 57.446 56.100 -0.106 0.000 0.960 50 R CB -0.375 29.852 30.300 -0.122 0.000 0.856 50 R HN 0.499 nan 8.270 nan 0.000 0.436 51 N N 0.910 119.570 118.700 -0.066 0.000 2.142 51 N HA -0.113 4.632 4.740 0.009 0.000 0.186 51 N C 1.712 177.208 175.510 -0.022 0.000 1.023 51 N CA 1.412 54.446 53.050 -0.026 0.000 0.852 51 N CB -0.320 38.184 38.487 0.027 0.000 0.998 51 N HN 0.198 nan 8.380 nan 0.000 0.424 52 A N 1.346 124.150 122.820 -0.026 0.000 1.940 52 A HA -0.189 4.137 4.320 0.009 0.000 0.219 52 A C 2.206 179.761 177.584 -0.047 0.000 1.176 52 A CA 1.609 53.632 52.037 -0.023 0.000 0.631 52 A CB -0.476 18.511 19.000 -0.021 0.000 0.814 52 A HN 0.304 nan 8.150 nan 0.000 0.446 53 K N -0.513 119.841 120.400 -0.076 0.000 2.057 53 K HA -0.133 4.192 4.320 0.009 0.000 0.206 53 K C 2.289 178.801 176.600 -0.147 0.000 1.050 53 K CA 1.317 57.543 56.287 -0.102 0.000 0.935 53 K CB -0.154 32.278 32.500 -0.113 0.000 0.715 53 K HN 0.458 nan 8.250 nan 0.000 0.439 54 R N 0.343 120.729 120.500 -0.189 0.000 2.081 54 R HA -0.076 4.270 4.340 0.009 0.000 0.235 54 R C 2.288 178.434 176.300 -0.256 0.000 1.131 54 R CA 1.324 57.230 56.100 -0.324 0.000 0.960 54 R CB -0.267 29.835 30.300 -0.330 0.000 0.856 54 R HN 0.212 nan 8.270 nan 0.000 0.436 55 I N 0.807 121.344 120.570 -0.055 0.000 2.179 55 I HA -0.205 3.971 4.170 0.009 0.000 0.242 55 I C 2.521 178.632 176.117 -0.009 0.000 1.088 55 I CA 1.406 62.731 61.300 0.041 0.000 1.357 55 I CB -1.398 36.642 38.000 0.067 0.000 1.051 55 I HN 0.162 nan 8.210 nan 0.000 0.409 56 A N 1.246 124.043 122.820 -0.038 0.000 1.902 56 A HA -0.202 4.124 4.320 0.009 0.000 0.217 56 A C 2.106 179.657 177.584 -0.055 0.000 1.181 56 A CA 1.741 53.756 52.037 -0.037 0.000 0.623 56 A CB -0.690 18.285 19.000 -0.041 0.000 0.818 56 A HN 0.445 nan 8.150 nan 0.000 0.443 57 N N 0.418 119.060 118.700 -0.098 0.000 2.188 57 N HA -0.105 4.640 4.740 0.009 0.000 0.184 57 N C 1.920 177.371 175.510 -0.099 0.000 1.018 57 N CA 1.460 54.445 53.050 -0.109 0.000 0.858 57 N CB -0.503 37.890 38.487 -0.157 0.000 0.989 57 N HN 0.479 nan 8.380 nan 0.000 0.426 58 A N 1.505 124.252 122.820 -0.121 0.000 1.902 58 A HA -0.157 4.169 4.320 0.009 0.000 0.217 58 A C 2.202 179.797 177.584 0.019 0.000 1.181 58 A CA 1.420 53.432 52.037 -0.041 0.000 0.623 58 A CB -0.432 18.606 19.000 0.063 0.000 0.818 58 A HN 0.272 nan 8.150 nan 0.000 0.443 59 K N 0.247 120.657 120.400 0.015 0.000 2.097 59 K HA -0.130 4.196 4.320 0.009 0.000 0.205 59 K C 2.178 178.783 176.600 0.007 0.000 1.050 59 K CA 1.751 58.050 56.287 0.021 0.000 0.938 59 K CB -0.137 32.373 32.500 0.018 0.000 0.718 59 K HN 0.621 nan 8.250 nan 0.000 0.442 60 S N -0.366 115.329 115.700 -0.007 0.000 2.425 60 S HA -0.076 4.400 4.470 0.009 0.000 0.225 60 S C 2.023 176.617 174.600 -0.009 0.000 1.024 60 S CA 0.924 59.118 58.200 -0.010 0.000 0.951 60 S CB 0.046 63.236 63.200 -0.018 0.000 0.796 60 S HN 0.393 nan 8.310 nan 0.000 0.498 61 S N 0.561 116.253 115.700 -0.013 0.000 2.456 61 S HA 0.455 4.931 4.470 0.009 0.000 0.224 61 S C 1.832 176.436 174.600 0.006 0.000 1.035 61 S CA 0.731 58.925 58.200 -0.009 0.000 0.940 61 S CB -0.581 62.606 63.200 -0.023 0.000 0.799 61 S HN 1.468 nan 8.310 nan 0.000 0.508 62 G N 0.911 109.721 108.800 0.016 0.000 2.195 62 G HA2 -0.202 3.764 3.960 0.009 0.000 0.246 62 G HA3 -0.202 3.764 3.960 0.009 0.000 0.246 62 G C -0.291 174.640 174.900 0.050 0.000 0.984 62 G CA 0.045 45.164 45.100 0.032 0.000 0.633 62 G HN 0.625 nan 8.290 nan 0.000 0.525 63 N N -0.562 118.166 118.700 0.047 0.000 2.258 63 N HA 0.631 5.377 4.740 0.009 0.000 0.299 63 N C -1.108 174.457 175.510 0.092 0.000 1.047 63 N CA -0.546 52.549 53.050 0.075 0.000 0.814 63 N CB 1.495 40.011 38.487 0.048 0.000 1.413 63 N HN 0.150 nan 8.380 nan 0.000 0.478 64 F N 2.305 122.269 119.950 0.025 0.000 2.411 64 F HA 0.529 5.057 4.527 0.002 0.000 0.355 64 F C -0.685 175.145 175.800 0.051 0.000 1.117 64 F CA -0.449 57.572 58.000 0.036 0.000 1.139 64 F CB 0.580 39.606 39.000 0.043 0.000 1.120 64 F HN 0.134 nan 8.300 nan 0.000 0.493 65 V N 8.600 128.291 119.914 -0.372 0.000 2.483 65 V HA 0.138 4.264 4.120 0.009 0.000 0.297 65 V C 0.423 176.366 176.094 -0.251 0.000 1.027 65 V CA -0.616 61.602 62.300 -0.137 0.000 0.855 65 V CB 1.294 33.050 31.823 -0.113 0.000 0.995 65 V HN 0.898 nan 8.190 nan 0.000 0.424 66 F N 2.245 122.177 119.950 -0.030 0.000 2.163 66 F HA 0.052 4.583 4.527 0.007 0.000 0.297 66 F C 0.992 176.773 175.800 -0.032 0.000 1.094 66 F CA 1.212 59.237 58.000 0.041 0.000 1.290 66 F CB 0.507 39.609 39.000 0.169 0.000 1.017 66 F HN 0.493 nan 8.300 nan 0.000 0.483 67 D N 1.336 121.781 120.400 0.075 0.000 2.499 67 D HA 0.208 4.853 4.640 0.009 0.000 0.225 67 D C -0.704 175.554 176.300 -0.069 0.000 1.124 67 D CA 0.255 54.246 54.000 -0.015 0.000 0.938 67 D CB 1.155 42.013 40.800 0.097 0.000 1.014 67 D HN -0.043 nan 8.370 nan 0.000 0.517 68 V N 2.067 121.895 119.914 -0.143 0.000 2.581 68 V HA 0.729 4.855 4.120 0.009 0.000 0.303 68 V C -0.482 175.551 176.094 -0.101 0.000 1.041 68 V CA -0.253 61.973 62.300 -0.123 0.000 0.907 68 V CB 2.025 33.746 31.823 -0.169 0.000 0.994 68 V HN 0.285 nan 8.190 nan 0.000 0.442 69 K N 0.000 120.357 120.400 -0.072 0.000 2.780 69 K HA 0.000 4.326 4.320 0.009 0.000 0.191 69 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 69 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543