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 1qe6_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAKEcRcQcI KTYSKPFHPK FIKELRVIES GPccANTEII VKLSDGRELc DATA SEQUENCE LDPKENWVQR VVEKFLKRAE NS 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.599 174.600 -0.002 0.000 0.000 1 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 2 A N 0.830 123.649 122.820 -0.002 0.000 2.431 2 A HA 0.012 4.334 4.320 0.003 0.000 0.685 2 A C 1.049 178.631 177.584 -0.003 0.000 0.140 2 A CA 0.711 52.746 52.037 -0.003 0.000 0.038 2 A CB -1.399 17.599 19.000 -0.003 0.000 3.966 2 A HN 1.186 nan 8.150 nan 0.000 0.547 3 K N 1.597 121.995 120.400 -0.004 0.000 2.077 3 K HA -0.253 4.069 4.320 0.003 0.000 0.213 3 K C 1.364 177.961 176.600 -0.005 0.000 1.051 3 K CA 3.036 59.320 56.287 -0.004 0.000 0.929 3 K CB -0.193 32.305 32.500 -0.004 0.000 0.715 3 K HN 0.822 nan 8.250 nan 0.000 0.451 4 E N -0.637 119.560 120.200 -0.005 0.000 2.285 4 E HA -0.004 4.348 4.350 0.003 0.000 0.194 4 E C 0.260 176.857 176.600 -0.005 0.000 0.997 4 E CA 0.582 56.978 56.400 -0.005 0.000 0.845 4 E CB -0.144 29.553 29.700 -0.005 0.000 0.782 4 E HN 0.275 nan 8.360 nan 0.000 0.491 5 c N 3.336 121.933 118.600 -0.004 0.000 2.311 5 c HA 0.447 5.019 4.570 0.003 0.000 0.357 5 c C -0.085 174.002 174.090 -0.004 0.000 1.086 5 c CA -0.279 56.047 56.329 -0.004 0.000 1.486 5 c CB -2.347 40.161 42.510 -0.003 0.000 1.974 5 c HN 0.400 nan 8.230 nan 0.000 0.508 6 R N 3.267 123.764 120.500 -0.005 0.000 3.033 6 R HA 0.246 4.587 4.340 0.003 0.000 0.284 6 R C -1.401 174.896 176.300 -0.006 0.000 0.997 6 R CA -0.730 55.367 56.100 -0.005 0.000 0.851 6 R CB -0.649 29.648 30.300 -0.005 0.000 1.297 6 R HN 0.396 nan 8.270 nan 0.000 0.518 7 c N 1.994 120.590 118.600 -0.006 0.000 2.642 7 c HA 0.093 4.664 4.570 0.003 0.000 0.420 7 c C 1.463 175.547 174.090 -0.010 0.000 1.349 7 c CA -0.256 56.069 56.329 -0.008 0.000 1.821 7 c CB 0.611 43.118 42.510 -0.006 0.000 2.637 7 c HN 0.640 nan 8.230 nan 0.000 0.605 8 Q N 0.764 120.557 119.800 -0.013 0.000 2.403 8 Q HA 0.097 4.439 4.340 0.003 0.000 0.203 8 Q C 0.200 176.189 176.000 -0.018 0.000 0.932 8 Q CA 0.497 56.290 55.803 -0.016 0.000 0.945 8 Q CB 0.098 28.825 28.738 -0.019 0.000 1.045 8 Q HN 0.812 nan 8.270 nan 0.000 0.511 9 c N 0.230 118.822 118.600 -0.014 0.000 2.408 9 c HA 0.474 5.046 4.570 0.003 0.000 0.321 9 c C 1.960 176.047 174.090 -0.005 0.000 1.245 9 c CA -0.849 55.473 56.329 -0.012 0.000 1.523 9 c CB 0.930 43.432 42.510 -0.012 0.000 2.178 9 c HN 0.306 nan 8.230 nan 0.000 0.488 10 I N 1.673 122.242 120.570 -0.002 0.000 2.296 10 I HA 0.005 4.177 4.170 0.003 0.000 0.242 10 I C 1.108 177.231 176.117 0.010 0.000 1.087 10 I CA 1.414 62.715 61.300 0.003 0.000 1.393 10 I CB -0.132 37.870 38.000 0.003 0.000 1.093 10 I HN 0.672 nan 8.210 nan 0.000 0.421 11 K N 1.141 121.551 120.400 0.018 0.000 2.477 11 K HA 0.365 4.686 4.320 0.003 0.000 0.255 11 K C -0.933 175.695 176.600 0.046 0.000 0.952 11 K CA -0.504 55.801 56.287 0.030 0.000 0.826 11 K CB 1.754 34.276 32.500 0.036 0.000 1.331 11 K HN -0.182 nan 8.250 nan 0.000 0.437 12 T N 1.169 115.756 114.554 0.054 0.000 2.849 12 T HA 0.239 4.591 4.350 0.003 0.000 0.284 12 T C -0.947 173.840 174.700 0.144 0.000 1.004 12 T CA -0.153 61.995 62.100 0.079 0.000 1.021 12 T CB 0.233 69.137 68.868 0.060 0.000 1.013 12 T HN 0.489 nan 8.240 nan 0.000 0.527 13 Y N 1.034 121.346 120.300 0.021 0.000 2.341 13 Y HA 0.448 4.999 4.550 0.002 0.000 0.338 13 Y C 0.618 176.607 175.900 0.150 0.000 0.965 13 Y CA -0.806 57.321 58.100 0.045 0.000 1.108 13 Y CB 1.444 39.890 38.460 -0.022 0.000 1.180 13 Y HN 0.650 nan 8.280 nan 0.000 0.458 14 S N 2.942 118.502 115.700 -0.233 0.000 2.733 14 S HA 0.351 4.823 4.470 0.003 0.000 0.247 14 S C -0.203 174.281 174.600 -0.194 0.000 1.043 14 S CA -0.604 57.597 58.200 0.003 0.000 1.066 14 S CB -0.023 63.225 63.200 0.079 0.000 1.045 14 S HN 0.518 nan 8.310 nan 0.000 0.586 15 K N 2.507 122.530 120.400 -0.629 0.000 2.202 15 K HA 0.377 4.699 4.320 0.003 0.000 0.264 15 K C -2.841 173.690 176.600 -0.116 0.000 1.010 15 K CA -1.725 54.309 56.287 -0.421 0.000 0.940 15 K CB -0.018 32.187 32.500 -0.491 0.000 0.983 15 K HN 0.137 nan 8.250 nan 0.000 0.475 16 P HA 0.110 nan 4.420 nan 0.000 0.275 16 P C -0.995 176.441 177.300 0.227 0.000 1.227 16 P CA -0.082 63.027 63.100 0.016 0.000 0.781 16 P CB 0.288 31.908 31.700 -0.133 0.000 0.906 17 F N -1.047 118.921 119.950 0.030 0.000 2.685 17 F HA 0.494 5.022 4.527 0.002 0.000 0.315 17 F C -0.804 174.966 175.800 -0.050 0.000 1.126 17 F CA -1.188 56.825 58.000 0.020 0.000 0.950 17 F CB 0.828 39.946 39.000 0.196 0.000 1.360 17 F HN 0.162 nan 8.300 nan 0.000 0.469 18 H N 1.964 121.102 119.070 0.113 0.000 2.820 18 H HA 0.280 4.837 4.556 0.002 0.000 0.278 18 H C -2.019 173.227 175.328 -0.136 0.000 1.142 18 H CA -2.221 53.730 56.048 -0.162 0.000 1.346 18 H CB 1.130 30.704 29.762 -0.313 0.000 1.438 18 H HN 0.380 nan 8.280 nan 0.000 0.473 19 P HA -0.163 nan 4.420 nan 0.000 0.223 19 P C 1.434 178.772 177.300 0.062 0.000 1.144 19 P CA 1.239 64.346 63.100 0.012 0.000 0.783 19 P CB 0.284 31.944 31.700 -0.066 0.000 0.771 20 K N -1.373 118.960 120.400 -0.111 0.000 2.362 20 K HA -0.051 4.270 4.320 0.003 0.000 0.200 20 K C 0.867 177.492 176.600 0.041 0.000 1.046 20 K CA 1.053 57.277 56.287 -0.106 0.000 0.952 20 K CB -0.645 31.686 32.500 -0.282 0.000 0.753 20 K HN 0.028 nan 8.250 nan 0.000 0.466 21 F N 1.796 121.848 119.950 0.170 0.000 2.797 21 F HA 0.316 4.845 4.527 0.003 0.000 0.302 21 F C 0.578 176.449 175.800 0.118 0.000 1.130 21 F CA -1.255 56.831 58.000 0.143 0.000 1.387 21 F CB -0.263 38.830 39.000 0.156 0.000 1.107 21 F HN -0.129 nan 8.300 nan 0.000 0.577 22 I N 2.111 122.838 120.570 0.262 0.000 2.517 22 I HA -0.018 4.153 4.170 0.003 0.000 0.285 22 I C 1.422 177.606 176.117 0.112 0.000 1.106 22 I CA 0.298 61.632 61.300 0.057 0.000 1.402 22 I CB 0.749 38.647 38.000 -0.170 0.000 1.399 22 I HN 0.157 nan 8.210 nan 0.000 0.535 23 K N 4.991 125.431 120.400 0.066 0.000 2.391 23 K HA 0.322 4.644 4.320 0.003 0.000 0.197 23 K C 0.374 177.090 176.600 0.194 0.000 1.087 23 K CA -0.123 56.281 56.287 0.196 0.000 1.012 23 K CB 1.008 33.588 32.500 0.133 0.000 0.925 23 K HN 0.570 nan 8.250 nan 0.000 0.547 24 E N 1.003 121.187 120.200 -0.027 0.000 2.343 24 E HA 0.332 4.684 4.350 0.003 0.000 0.278 24 E C -2.119 174.361 176.600 -0.199 0.000 0.910 24 E CA -0.916 55.484 56.400 -0.000 0.000 0.757 24 E CB 2.065 31.776 29.700 0.019 0.000 1.218 24 E HN 0.148 nan 8.360 nan 0.000 0.435 25 L N 3.382 124.557 121.223 -0.081 0.000 2.386 25 L HA 0.646 4.987 4.340 0.003 0.000 0.271 25 L C -1.437 175.428 176.870 -0.007 0.000 0.993 25 L CA -0.397 54.377 54.840 -0.109 0.000 0.819 25 L CB 1.794 43.813 42.059 -0.066 0.000 1.294 25 L HN 0.560 nan 8.230 nan 0.000 0.414 26 R N 3.685 124.165 120.500 -0.034 0.000 2.532 26 R HA 0.792 5.133 4.340 0.003 0.000 0.297 26 R C -2.052 174.237 176.300 -0.018 0.000 0.984 26 R CA -0.619 55.472 56.100 -0.015 0.000 0.884 26 R CB 2.003 32.288 30.300 -0.025 0.000 1.182 26 R HN 0.572 nan 8.270 nan 0.000 0.442 27 V N 6.590 126.502 119.914 -0.004 0.000 2.443 27 V HA 0.450 4.572 4.120 0.003 0.000 0.293 27 V C -0.409 175.681 176.094 -0.006 0.000 1.021 27 V CA -0.657 61.638 62.300 -0.008 0.000 0.848 27 V CB 1.674 33.498 31.823 0.001 0.000 0.998 27 V HN 0.650 nan 8.190 nan 0.000 0.424 28 I N 3.643 124.206 120.570 -0.012 0.000 2.354 28 I HA 0.401 4.572 4.170 0.003 0.000 0.286 28 I C 0.400 176.511 176.117 -0.009 0.000 1.007 28 I CA -0.283 61.011 61.300 -0.009 0.000 1.167 28 I CB 1.455 39.448 38.000 -0.011 0.000 1.320 28 I HN 0.648 nan 8.210 nan 0.000 0.458 29 E N 4.678 124.874 120.200 -0.006 0.000 2.404 29 E HA 0.151 4.503 4.350 0.003 0.000 0.261 29 E C 0.154 176.751 176.600 -0.006 0.000 1.074 29 E CA -0.400 55.996 56.400 -0.006 0.000 0.917 29 E CB 0.867 30.564 29.700 -0.004 0.000 0.965 29 E HN 0.692 nan 8.360 nan 0.000 0.433 30 S N 1.935 117.631 115.700 -0.006 0.000 2.576 30 S HA 0.549 5.021 4.470 0.003 0.000 0.272 30 S C 0.481 175.079 174.600 -0.004 0.000 1.352 30 S CA -0.068 58.129 58.200 -0.005 0.000 1.021 30 S CB 1.375 64.572 63.200 -0.005 0.000 0.887 30 S HN 0.780 nan 8.310 nan 0.000 0.542 31 G N 0.290 109.087 108.800 -0.003 0.000 2.393 31 G HA2 0.443 4.404 3.960 0.003 0.000 0.264 31 G HA3 0.443 4.404 3.960 0.003 0.000 0.264 31 G C -2.596 172.303 174.900 -0.002 0.000 1.221 31 G CA -0.232 44.867 45.100 -0.003 0.000 0.912 31 G HN 0.503 nan 8.290 nan 0.000 0.483 32 P HA 0.096 nan 4.420 nan 0.000 0.225 32 P C 1.319 178.618 177.300 -0.002 0.000 1.148 32 P CA 1.124 64.223 63.100 -0.002 0.000 0.779 32 P CB 0.047 31.746 31.700 -0.002 0.000 0.780 33 c N -1.799 116.799 118.600 -0.003 0.000 2.865 33 c HA 0.342 4.914 4.570 0.003 0.000 0.280 33 c C 1.160 175.248 174.090 -0.004 0.000 1.255 33 c CA -0.140 56.187 56.329 -0.003 0.000 1.705 33 c CB -0.841 41.667 42.510 -0.004 0.000 2.080 33 c HN 0.311 nan 8.230 nan 0.000 0.591 34 c N 0.286 118.884 118.600 -0.004 0.000 2.832 34 c HA 0.588 5.160 4.570 0.003 0.000 0.383 34 c C 1.337 175.424 174.090 -0.004 0.000 1.046 34 c CA -0.072 56.254 56.329 -0.004 0.000 1.242 34 c CB 0.187 42.694 42.510 -0.006 0.000 1.693 34 c HN 0.534 nan 8.230 nan 0.000 0.497 35 A N 4.566 127.384 122.820 -0.003 0.000 2.019 35 A HA 0.019 4.340 4.320 0.003 0.000 0.219 35 A C 0.755 178.337 177.584 -0.003 0.000 1.164 35 A CA 1.342 53.378 52.037 -0.003 0.000 0.644 35 A CB -0.329 18.670 19.000 -0.002 0.000 0.805 35 A HN 0.908 nan 8.150 nan 0.000 0.449 36 N N -1.722 116.976 118.700 -0.005 0.000 2.335 36 N HA 0.401 5.143 4.740 0.003 0.000 0.304 36 N C -0.979 174.525 175.510 -0.009 0.000 1.135 36 N CA -0.512 52.534 53.050 -0.006 0.000 0.817 36 N CB 1.382 39.865 38.487 -0.006 0.000 1.294 36 N HN -0.015 nan 8.380 nan 0.000 0.497 37 T N 1.331 115.878 114.554 -0.011 0.000 2.907 37 T HA 0.128 4.479 4.350 0.003 0.000 0.298 37 T C -0.423 174.266 174.700 -0.019 0.000 1.017 37 T CA 0.147 62.238 62.100 -0.014 0.000 1.118 37 T CB 0.360 69.218 68.868 -0.016 0.000 0.948 37 T HN 0.365 nan 8.240 nan 0.000 0.531 38 E N 1.851 122.039 120.200 -0.020 0.000 2.238 38 E HA 0.532 4.884 4.350 0.003 0.000 0.267 38 E C -0.864 175.716 176.600 -0.033 0.000 0.887 38 E CA -0.654 55.731 56.400 -0.026 0.000 0.769 38 E CB 2.301 31.988 29.700 -0.022 0.000 1.187 38 E HN 0.437 nan 8.360 nan 0.000 0.416 39 I N 3.667 124.211 120.570 -0.044 0.000 2.439 39 I HA 0.356 4.527 4.170 0.003 0.000 0.285 39 I C -0.901 175.175 176.117 -0.068 0.000 1.021 39 I CA -0.428 60.839 61.300 -0.055 0.000 1.091 39 I CB 1.198 39.158 38.000 -0.067 0.000 1.242 39 I HN 0.331 nan 8.210 nan 0.000 0.439 40 I N 7.486 128.013 120.570 -0.073 0.000 2.389 40 I HA 0.405 4.577 4.170 0.003 0.000 0.288 40 I C -0.297 175.748 176.117 -0.120 0.000 0.999 40 I CA -1.013 60.231 61.300 -0.093 0.000 1.129 40 I CB 1.744 39.699 38.000 -0.075 0.000 1.288 40 I HN 0.205 nan 8.210 nan 0.000 0.444 41 V N 2.566 122.382 119.914 -0.162 0.000 2.547 41 V HA 0.559 4.680 4.120 0.003 0.000 0.299 41 V C -0.357 175.625 176.094 -0.187 0.000 1.040 41 V CA -0.844 61.337 62.300 -0.199 0.000 0.913 41 V CB 1.645 33.336 31.823 -0.220 0.000 0.992 41 V HN 0.723 nan 8.190 nan 0.000 0.449 42 K N 4.134 124.438 120.400 -0.160 0.000 2.263 42 K HA 0.617 4.939 4.320 0.003 0.000 0.272 42 K C -0.811 175.739 176.600 -0.083 0.000 1.033 42 K CA -0.609 55.611 56.287 -0.113 0.000 0.884 42 K CB 1.157 33.614 32.500 -0.072 0.000 1.107 42 K HN 0.801 nan 8.250 nan 0.000 0.460 43 L N 2.353 123.534 121.223 -0.069 0.000 2.418 43 L HA 0.121 4.463 4.340 0.003 0.000 0.265 43 L C 1.828 178.712 176.870 0.023 0.000 1.143 43 L CA -0.172 54.678 54.840 0.016 0.000 0.809 43 L CB 1.413 43.486 42.059 0.025 0.000 1.124 43 L HN 0.837 nan 8.230 nan 0.000 0.456 44 S N 1.899 117.646 115.700 0.079 0.000 2.402 44 S HA -0.361 4.111 4.470 0.003 0.000 0.281 44 S C 1.475 176.047 174.600 -0.048 0.000 1.097 44 S CA 2.724 60.929 58.200 0.009 0.000 1.368 44 S CB -0.464 62.668 63.200 -0.113 0.000 1.255 44 S HN 1.014 nan 8.310 nan 0.000 0.450 45 D N -0.754 119.587 120.400 -0.099 0.000 2.106 45 D HA 0.087 4.728 4.640 0.003 0.000 0.191 45 D C 1.555 177.822 176.300 -0.055 0.000 0.997 45 D CA 1.995 55.944 54.000 -0.085 0.000 0.834 45 D CB -0.820 39.922 40.800 -0.096 0.000 0.956 45 D HN 0.695 nan 8.370 nan 0.000 0.448 46 G N -1.458 107.310 108.800 -0.054 0.000 3.990 46 G HA2 -0.094 3.867 3.960 0.003 0.000 0.213 46 G HA3 -0.094 3.867 3.960 0.003 0.000 0.213 46 G C -0.190 174.669 174.900 -0.067 0.000 0.849 46 G CA -0.327 44.743 45.100 -0.051 0.000 0.857 46 G HN 0.301 nan 8.290 nan 0.000 0.484 47 R N 1.118 121.569 120.500 -0.082 0.000 2.638 47 R HA 0.356 4.698 4.340 0.003 0.000 0.268 47 R C -0.588 175.623 176.300 -0.148 0.000 1.006 47 R CA 0.481 56.510 56.100 -0.120 0.000 1.088 47 R CB 0.640 30.852 30.300 -0.148 0.000 0.950 47 R HN 0.253 nan 8.270 nan 0.000 0.419 48 E N 2.835 122.936 120.200 -0.165 0.000 2.155 48 E HA 0.263 4.615 4.350 0.003 0.000 0.264 48 E C -0.966 175.493 176.600 -0.236 0.000 0.886 48 E CA -0.510 55.786 56.400 -0.173 0.000 0.752 48 E CB 1.143 30.772 29.700 -0.119 0.000 1.133 48 E HN 0.355 nan 8.360 nan 0.000 0.414 49 L N 2.671 123.715 121.223 -0.299 0.000 2.329 49 L HA 0.549 4.890 4.340 0.003 0.000 0.279 49 L C -0.552 176.195 176.870 -0.205 0.000 1.014 49 L CA -1.106 53.520 54.840 -0.357 0.000 0.814 49 L CB 1.652 43.330 42.059 -0.634 0.000 1.257 49 L HN 0.496 nan 8.230 nan 0.000 0.424 50 c N 4.136 122.671 118.600 -0.109 0.000 2.285 50 c HA 0.601 5.172 4.570 0.003 0.000 0.335 50 c C 0.384 174.472 174.090 -0.003 0.000 1.267 50 c CA -0.498 55.801 56.329 -0.050 0.000 1.762 50 c CB -0.107 42.390 42.510 -0.022 0.000 2.365 50 c HN 0.554 nan 8.230 nan 0.000 0.527 51 L N 2.585 123.784 121.223 -0.039 0.000 2.330 51 L HA 0.459 4.801 4.340 0.003 0.000 0.271 51 L C 0.041 176.867 176.870 -0.074 0.000 1.013 51 L CA -0.428 54.384 54.840 -0.048 0.000 0.816 51 L CB 0.993 42.986 42.059 -0.111 0.000 1.287 51 L HN 0.516 nan 8.230 nan 0.000 0.435 52 D N 3.204 123.547 120.400 -0.095 0.000 2.352 52 D HA 0.118 4.760 4.640 0.003 0.000 0.245 52 D C -1.607 174.612 176.300 -0.136 0.000 1.224 52 D CA -1.884 52.066 54.000 -0.084 0.000 0.879 52 D CB 1.457 42.233 40.800 -0.039 0.000 1.057 52 D HN 0.212 nan 8.370 nan 0.000 0.491 53 P HA -0.125 nan 4.420 nan 0.000 0.225 53 P C 0.794 178.045 177.300 -0.081 0.000 1.148 53 P CA 0.652 63.697 63.100 -0.091 0.000 0.779 53 P CB 0.474 32.141 31.700 -0.055 0.000 0.780 54 K N -0.439 119.921 120.400 -0.066 0.000 2.361 54 K HA 0.091 4.413 4.320 0.003 0.000 0.196 54 K C 0.775 177.349 176.600 -0.045 0.000 1.039 54 K CA 0.309 56.571 56.287 -0.041 0.000 1.001 54 K CB 0.124 32.614 32.500 -0.017 0.000 0.795 54 K HN 0.279 nan 8.250 nan 0.000 0.495 55 E N 1.333 121.475 120.200 -0.097 0.000 2.316 55 E HA 0.051 4.402 4.350 0.003 0.000 0.275 55 E C 0.451 176.969 176.600 -0.136 0.000 1.029 55 E CA 0.021 56.362 56.400 -0.098 0.000 0.871 55 E CB 0.698 30.255 29.700 -0.239 0.000 1.022 55 E HN 0.153 nan 8.360 nan 0.000 0.418 56 N N 2.947 121.657 118.700 0.016 0.000 2.120 56 N HA -0.151 4.590 4.740 0.003 0.000 0.188 56 N C 1.743 177.289 175.510 0.060 0.000 1.024 56 N CA 1.262 54.336 53.050 0.040 0.000 0.852 56 N CB -0.084 38.459 38.487 0.092 0.000 1.003 56 N HN 0.673 nan 8.380 nan 0.000 0.424 57 W N 0.699 122.009 121.300 0.017 0.000 2.374 57 W HA -0.019 4.643 4.660 0.003 0.000 0.288 57 W C 1.155 177.693 176.519 0.033 0.000 1.218 57 W CA 0.344 57.698 57.345 0.015 0.000 1.245 57 W CB -1.067 28.395 29.460 0.003 0.000 1.126 57 W HN -0.132 nan 8.180 nan 0.000 0.545 58 V N 2.100 121.541 119.914 -0.788 0.000 2.453 58 V HA -0.287 3.834 4.120 0.003 0.000 0.247 58 V C 2.801 178.736 176.094 -0.265 0.000 1.048 58 V CA 2.292 64.155 62.300 -0.729 0.000 1.049 58 V CB -0.874 30.465 31.823 -0.807 0.000 0.672 58 V HN 0.174 nan 8.190 nan 0.000 0.457 59 Q N -0.538 119.155 119.800 -0.180 0.000 2.124 59 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 59 Q C 2.502 178.493 176.000 -0.015 0.000 0.977 59 Q CA 1.379 57.139 55.803 -0.072 0.000 0.850 59 Q CB -0.162 28.547 28.738 -0.048 0.000 0.901 59 Q HN 0.543 nan 8.270 nan 0.000 0.429 60 R N -0.251 120.255 120.500 0.010 0.000 2.073 60 R HA -0.069 4.273 4.340 0.003 0.000 0.229 60 R C 2.284 178.623 176.300 0.065 0.000 1.120 60 R CA 0.916 57.045 56.100 0.049 0.000 0.967 60 R CB -0.107 30.241 30.300 0.080 0.000 0.862 60 R HN 0.092 nan 8.270 nan 0.000 0.436 61 V N 0.337 120.291 119.914 0.067 0.000 2.343 61 V HA -0.203 3.918 4.120 0.003 0.000 0.247 61 V C 2.238 178.400 176.094 0.114 0.000 1.051 61 V CA 1.464 63.822 62.300 0.097 0.000 1.036 61 V CB -0.138 31.751 31.823 0.109 0.000 0.654 61 V HN 0.140 nan 8.190 nan 0.000 0.451 62 V N -0.326 119.629 119.914 0.070 0.000 2.427 62 V HA -0.194 3.927 4.120 0.003 0.000 0.248 62 V C 2.550 178.731 176.094 0.144 0.000 1.051 62 V CA 2.046 64.407 62.300 0.102 0.000 1.048 62 V CB -0.384 31.460 31.823 0.034 0.000 0.666 62 V HN 0.563 nan 8.190 nan 0.000 0.456 63 E N 0.526 120.780 120.200 0.089 0.000 2.072 63 E HA -0.182 4.170 4.350 0.003 0.000 0.191 63 E C 2.250 178.896 176.600 0.076 0.000 0.985 63 E CA 1.469 57.911 56.400 0.070 0.000 0.801 63 E CB -0.206 29.520 29.700 0.043 0.000 0.750 63 E HN 0.435 nan 8.360 nan 0.000 0.452 64 K N -0.738 119.717 120.400 0.092 0.000 2.057 64 K HA -0.131 4.191 4.320 0.003 0.000 0.206 64 K C 2.168 178.828 176.600 0.099 0.000 1.050 64 K CA 1.236 57.571 56.287 0.080 0.000 0.935 64 K CB -0.366 32.182 32.500 0.081 0.000 0.715 64 K HN 0.200 nan 8.250 nan 0.000 0.439 65 F N 1.970 121.937 119.950 0.028 0.000 2.146 65 F HA -0.187 4.342 4.527 0.002 0.000 0.298 65 F C 1.968 177.783 175.800 0.026 0.000 1.096 65 F CA 0.953 58.974 58.000 0.034 0.000 1.275 65 F CB -0.241 38.789 39.000 0.049 0.000 1.008 65 F HN -0.088 nan 8.300 nan 0.000 0.480 66 L N 0.997 122.213 121.223 -0.011 0.000 2.042 66 L HA -0.210 4.131 4.340 0.003 0.000 0.210 66 L C 2.164 178.939 176.870 -0.159 0.000 1.076 66 L CA 1.902 56.678 54.840 -0.107 0.000 0.749 66 L CB -0.802 41.285 42.059 0.048 0.000 0.893 66 L HN 0.217 nan 8.230 nan 0.000 0.432 67 K N -0.203 120.141 120.400 -0.093 0.000 2.097 67 K HA -0.198 4.123 4.320 0.003 0.000 0.205 67 K C 2.016 178.547 176.600 -0.115 0.000 1.050 67 K CA 1.216 57.456 56.287 -0.079 0.000 0.938 67 K CB -0.258 32.221 32.500 -0.036 0.000 0.718 67 K HN 0.427 nan 8.250 nan 0.000 0.442 68 R N 1.140 121.548 120.500 -0.154 0.000 2.075 68 R HA -0.047 4.295 4.340 0.003 0.000 0.232 68 R C 2.209 178.377 176.300 -0.220 0.000 1.126 68 R CA 1.369 57.376 56.100 -0.155 0.000 0.963 68 R CB -0.268 29.954 30.300 -0.131 0.000 0.858 68 R HN 0.087 nan 8.270 nan 0.000 0.435 69 A N 1.191 123.770 122.820 -0.401 0.000 1.933 69 A HA -0.147 4.174 4.320 0.003 0.000 0.218 69 A C 1.808 179.272 177.584 -0.200 0.000 1.175 69 A CA 1.575 53.382 52.037 -0.383 0.000 0.628 69 A CB -0.388 18.226 19.000 -0.644 0.000 0.814 69 A HN 0.569 nan 8.150 nan 0.000 0.444 70 E N -0.293 119.806 120.200 -0.168 0.000 2.418 70 E HA -0.089 4.263 4.350 0.003 0.000 0.197 70 E C 0.603 177.161 176.600 -0.072 0.000 1.026 70 E CA 0.505 56.847 56.400 -0.096 0.000 0.862 70 E CB -0.043 29.612 29.700 -0.076 0.000 0.799 70 E HN 0.514 nan 8.360 nan 0.000 0.518 71 N N -0.351 118.302 118.700 -0.079 0.000 2.236 71 N HA 0.064 4.805 4.740 0.003 0.000 0.196 71 N C -0.341 175.141 175.510 -0.046 0.000 1.114 71 N CA 0.145 53.163 53.050 -0.054 0.000 0.859 71 N CB 0.832 39.289 38.487 -0.050 0.000 0.982 71 N HN -0.110 nan 8.380 nan 0.000 0.493 72 S N 0.000 115.667 115.700 -0.056 0.000 2.498 72 S HA 0.000 4.472 4.470 0.003 0.000 0.327 72 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 72 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517