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 1tpk_1_A DATA FIRST_RESID -3 DATA SEQUENCE GNSDcYFGNG SAYRGTHSLT ESGAScLPWN SMILIGKVYT AQNPSQALGL DATA SEQUENCE KHNYcRNPDG DAXKPWcHVL KNRLTWEYcD VPScST 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.939 174.900 0.064 0.000 0.946 -3 G CA 0.000 45.119 45.100 0.032 0.000 0.502 -2 N N 0.251 118.990 118.700 0.066 0.000 2.612 -2 N HA 0.111 4.851 4.740 -0.001 0.000 0.224 -2 N C 1.826 177.422 175.510 0.142 0.000 1.051 -2 N CA 0.710 53.827 53.050 0.111 0.000 0.889 -2 N CB 0.196 38.709 38.487 0.042 0.000 1.449 -2 N HN 0.010 nan 8.380 nan 0.000 0.442 -1 S N -0.096 115.644 115.700 0.066 0.000 2.641 -1 S HA -0.258 4.212 4.470 -0.001 0.000 0.360 -1 S C -0.268 174.360 174.600 0.048 0.000 1.255 -1 S CA 1.744 59.969 58.200 0.042 0.000 1.048 -1 S CB -0.818 62.392 63.200 0.016 0.000 1.021 -1 S HN 0.548 nan 8.310 nan 0.000 0.727 0 D N -2.139 118.326 120.400 0.108 0.000 2.579 0 D HA 0.730 5.369 4.640 -0.001 0.000 0.257 0 D C -0.434 175.932 176.300 0.110 0.000 1.176 0 D CA 0.097 54.168 54.000 0.119 0.000 0.914 0 D CB 1.786 42.710 40.800 0.207 0.000 1.431 0 D HN 0.352 nan 8.370 nan 0.000 0.454 1 c N -0.495 118.125 118.600 0.032 0.000 3.320 1 c HA 0.833 5.402 4.570 -0.001 0.000 0.335 1 c C -1.585 172.445 174.090 -0.101 0.000 1.430 1 c CA -1.187 55.076 56.329 -0.111 0.000 1.271 1 c CB -0.068 42.277 42.510 -0.276 0.000 1.609 1 c HN 0.623 nan 8.230 nan 0.000 0.457 2 Y N -0.663 119.494 120.300 -0.238 0.000 2.409 2 Y HA 0.852 5.402 4.550 -0.001 0.000 0.339 2 Y C -1.073 174.681 175.900 -0.243 0.000 1.033 2 Y CA -1.662 56.338 58.100 -0.166 0.000 1.094 2 Y CB 0.492 38.844 38.460 -0.181 0.000 1.210 2 Y HN 0.573 nan 8.280 nan 0.000 0.456 3 F N 2.904 122.953 119.950 0.165 0.000 2.385 3 F HA 0.587 5.114 4.527 -0.001 0.000 0.336 3 F C 1.234 177.145 175.800 0.185 0.000 1.100 3 F CA 0.551 58.603 58.000 0.087 0.000 1.116 3 F CB 1.242 40.283 39.000 0.069 0.000 1.166 3 F HN 1.047 nan 8.300 nan 0.000 0.511 4 G N 2.893 111.898 108.800 0.341 0.000 2.543 4 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.286 4 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.286 4 G C 0.648 175.723 174.900 0.292 0.000 1.153 4 G CA 0.412 45.661 45.100 0.248 0.000 0.968 4 G HN 0.893 nan 8.290 nan 0.000 0.544 5 N N 2.452 121.280 118.700 0.214 0.000 2.268 5 N HA 0.402 5.142 4.740 -0.001 0.000 0.204 5 N C 1.608 177.121 175.510 0.004 0.000 1.124 5 N CA 1.297 54.430 53.050 0.137 0.000 0.838 5 N CB 0.122 38.653 38.487 0.072 0.000 0.994 5 N HN 2.401 nan 8.380 nan 0.000 0.489 6 G N 0.286 109.176 108.800 0.150 0.000 2.153 6 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.252 6 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.252 6 G C 0.995 175.952 174.900 0.095 0.000 0.994 6 G CA 0.780 45.910 45.100 0.051 0.000 0.698 6 G HN 0.643 nan 8.290 nan 0.000 0.521 7 S N -0.933 114.828 115.700 0.102 0.000 2.419 7 S HA 0.252 4.721 4.470 -0.001 0.000 0.233 7 S C 2.268 176.927 174.600 0.098 0.000 1.016 7 S CA 1.424 59.673 58.200 0.082 0.000 0.974 7 S CB -0.084 63.154 63.200 0.063 0.000 0.786 7 S HN 1.697 nan 8.310 nan 0.000 0.492 8 A N -0.094 122.810 122.820 0.141 0.000 2.278 8 A HA 0.345 4.664 4.320 -0.001 0.000 0.212 8 A C 0.366 178.042 177.584 0.153 0.000 1.213 8 A CA -0.441 51.675 52.037 0.131 0.000 0.840 8 A CB -0.589 18.496 19.000 0.142 0.000 0.866 8 A HN 0.600 nan 8.150 nan 0.000 0.489 9 Y N 0.866 121.205 120.300 0.065 0.000 2.377 9 Y HA 0.443 4.992 4.550 -0.001 0.000 0.330 9 Y C 0.596 176.510 175.900 0.024 0.000 1.108 9 Y CA -0.406 57.731 58.100 0.062 0.000 1.308 9 Y CB 0.618 39.115 38.460 0.062 0.000 1.216 9 Y HN 0.078 nan 8.280 nan 0.000 0.518 10 R N 4.639 124.743 120.500 -0.660 0.000 2.599 10 R HA 0.243 4.582 4.340 -0.001 0.000 0.451 10 R C 0.229 176.126 176.300 -0.672 0.000 0.988 10 R CA 0.110 55.904 56.100 -0.510 0.000 1.085 10 R CB 0.516 30.681 30.300 -0.224 0.000 1.452 10 R HN 0.908 nan 8.270 nan 0.000 0.596 11 G N -0.033 107.998 108.800 -1.282 0.000 2.508 11 G HA2 0.162 4.122 3.960 -0.001 0.000 0.278 11 G HA3 0.162 4.122 3.960 -0.001 0.000 0.278 11 G C 0.600 175.195 174.900 -0.508 0.000 1.389 11 G CA 0.138 44.830 45.100 -0.681 0.000 1.050 11 G HN 0.109 nan 8.290 nan 0.000 0.522 12 T N -3.086 111.178 114.554 -0.483 0.000 3.215 12 T HA 0.239 4.588 4.350 -0.001 0.000 0.271 12 T C 0.316 174.755 174.700 -0.435 0.000 1.012 12 T CA -0.329 61.221 62.100 -0.917 0.000 0.899 12 T CB -0.446 67.842 68.868 -0.967 0.000 1.089 12 T HN 0.422 nan 8.240 nan 0.000 0.552 13 H N 2.421 121.487 119.070 -0.007 0.000 2.886 13 H HA 0.290 4.846 4.556 -0.001 0.000 0.329 13 H C 0.810 176.241 175.328 0.172 0.000 1.044 13 H CA 0.893 56.999 56.048 0.098 0.000 1.456 13 H CB 1.115 30.965 29.762 0.146 0.000 1.464 13 H HN 0.529 nan 8.280 nan 0.000 0.573 14 S N 3.396 119.257 115.700 0.269 0.000 3.021 14 S HA 0.288 4.758 4.470 -0.001 0.000 0.252 14 S C -0.175 174.523 174.600 0.164 0.000 0.996 14 S CA -0.582 57.770 58.200 0.254 0.000 1.084 14 S CB 0.002 63.376 63.200 0.290 0.000 1.021 14 S HN 0.307 nan 8.310 nan 0.000 0.566 15 L N 2.264 123.582 121.223 0.158 0.000 2.362 15 L HA 0.665 5.004 4.340 -0.001 0.000 0.271 15 L C 0.603 177.530 176.870 0.096 0.000 1.002 15 L CA -0.691 54.215 54.840 0.110 0.000 0.818 15 L CB 2.318 44.438 42.059 0.102 0.000 1.298 15 L HN 0.371 nan 8.230 nan 0.000 0.420 16 T N -2.718 111.879 114.554 0.071 0.000 2.852 16 T HA 0.224 4.573 4.350 -0.001 0.000 0.281 16 T C 0.833 175.566 174.700 0.055 0.000 0.993 16 T CA -0.609 61.532 62.100 0.068 0.000 0.933 16 T CB 0.990 69.886 68.868 0.047 0.000 1.187 16 T HN 0.634 nan 8.240 nan 0.000 0.559 17 E N 0.356 120.589 120.200 0.057 0.000 2.204 17 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 17 E C 1.958 178.571 176.600 0.023 0.000 0.990 17 E CA 1.367 57.793 56.400 0.043 0.000 0.821 17 E CB -0.130 29.603 29.700 0.056 0.000 0.750 17 E HN 0.755 nan 8.360 nan 0.000 0.477 18 S N -0.871 114.836 115.700 0.013 0.000 2.605 18 S HA 0.229 4.699 4.470 -0.001 0.000 0.217 18 S C 1.456 176.061 174.600 0.010 0.000 0.958 18 S CA 0.286 58.488 58.200 0.003 0.000 0.919 18 S CB 0.539 63.732 63.200 -0.012 0.000 0.780 18 S HN 0.329 nan 8.310 nan 0.000 0.507 19 G N 0.585 109.397 108.800 0.021 0.000 2.162 19 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.260 19 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.260 19 G C 0.307 175.222 174.900 0.025 0.000 0.976 19 G CA 0.005 45.120 45.100 0.026 0.000 0.655 19 G HN 1.293 nan 8.290 nan 0.000 0.533 20 A N -0.143 122.690 122.820 0.021 0.000 2.304 20 A HA 0.774 5.093 4.320 -0.001 0.000 0.271 20 A C 0.732 178.334 177.584 0.029 0.000 1.091 20 A CA 0.747 52.795 52.037 0.018 0.000 0.812 20 A CB 0.667 19.671 19.000 0.007 0.000 1.056 20 A HN 1.030 nan 8.150 nan 0.000 0.489 21 S N -0.173 115.542 115.700 0.026 0.000 2.541 21 S HA 0.354 4.824 4.470 -0.001 0.000 0.283 21 S C 0.002 174.613 174.600 0.018 0.000 1.196 21 S CA -0.555 57.666 58.200 0.035 0.000 1.062 21 S CB 0.726 63.946 63.200 0.034 0.000 1.009 21 S HN 0.759 nan 8.310 nan 0.000 0.502 22 c N 3.228 121.841 118.600 0.022 0.000 2.657 22 c HA 0.151 4.721 4.570 -0.001 0.000 0.420 22 c C 0.943 174.987 174.090 -0.077 0.000 1.323 22 c CA -0.685 55.623 56.329 -0.036 0.000 1.894 22 c CB -1.151 41.331 42.510 -0.047 0.000 2.681 22 c HN 0.675 nan 8.230 nan 0.000 0.613 23 L N 4.332 125.477 121.223 -0.130 0.000 2.417 23 L HA 0.245 4.585 4.340 -0.001 0.000 0.268 23 L C -1.914 174.791 176.870 -0.276 0.000 1.158 23 L CA -1.282 53.465 54.840 -0.154 0.000 0.819 23 L CB 0.211 42.191 42.059 -0.131 0.000 1.112 23 L HN 0.381 nan 8.230 nan 0.000 0.458 24 P HA -0.081 nan 4.420 nan 0.000 0.266 24 P C -0.331 176.821 177.300 -0.247 0.000 1.195 24 P CA 0.212 63.198 63.100 -0.190 0.000 0.768 24 P CB 0.318 31.959 31.700 -0.097 0.000 0.838 25 W N 1.644 122.875 121.300 -0.117 0.000 2.611 25 W HA -0.089 4.570 4.660 -0.001 0.000 0.251 25 W C 1.638 178.092 176.519 -0.108 0.000 1.265 25 W CA 0.618 57.904 57.345 -0.098 0.000 1.295 25 W CB -0.690 28.666 29.460 -0.173 0.000 1.129 25 W HN 0.402 nan 8.180 nan 0.000 0.630 26 N N -0.231 118.495 118.700 0.044 0.000 2.235 26 N HA 0.006 4.746 4.740 -0.001 0.000 0.209 26 N C 0.176 175.670 175.510 -0.026 0.000 1.122 26 N CA 0.163 53.215 53.050 0.003 0.000 0.845 26 N CB -0.332 38.143 38.487 -0.019 0.000 1.004 26 N HN -0.166 nan 8.380 nan 0.000 0.499 27 S N 0.742 116.412 115.700 -0.050 0.000 2.546 27 S HA 0.041 4.510 4.470 -0.001 0.000 0.290 27 S C 1.606 176.174 174.600 -0.053 0.000 1.290 27 S CA -0.377 57.787 58.200 -0.060 0.000 1.069 27 S CB 0.228 63.376 63.200 -0.086 0.000 0.846 27 S HN 0.183 nan 8.310 nan 0.000 0.495 28 M N 4.826 124.402 119.600 -0.041 0.000 2.267 28 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 28 M C 1.630 177.906 176.300 -0.040 0.000 1.063 28 M CA 1.449 56.728 55.300 -0.035 0.000 1.090 28 M CB -0.869 31.716 32.600 -0.026 0.000 1.392 28 M HN 0.732 nan 8.290 nan 0.000 0.422 29 I N 0.137 120.678 120.570 -0.049 0.000 2.756 29 I HA -0.230 3.940 4.170 -0.001 0.000 0.262 29 I C 1.671 177.746 176.117 -0.069 0.000 1.225 29 I CA 0.768 62.038 61.300 -0.050 0.000 1.472 29 I CB -0.285 37.686 38.000 -0.048 0.000 1.094 29 I HN 0.238 nan 8.210 nan 0.000 0.454 30 L N 1.195 122.359 121.223 -0.098 0.000 2.653 30 L HA 0.183 4.523 4.340 -0.001 0.000 0.231 30 L C 0.474 177.297 176.870 -0.079 0.000 1.153 30 L CA -0.358 54.398 54.840 -0.139 0.000 0.933 30 L CB -0.188 41.736 42.059 -0.225 0.000 1.175 30 L HN 0.082 nan 8.230 nan 0.000 0.473 31 I N 1.386 121.926 120.570 -0.049 0.000 2.683 31 I HA 0.088 4.257 4.170 -0.001 0.000 0.286 31 I C 1.403 177.505 176.117 -0.025 0.000 1.175 31 I CA 1.156 62.437 61.300 -0.031 0.000 1.429 31 I CB 0.169 38.155 38.000 -0.024 0.000 1.371 31 I HN 0.400 nan 8.210 nan 0.000 0.569 32 G N 5.873 114.661 108.800 -0.020 0.000 2.376 32 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.208 32 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.208 32 G C 0.478 175.374 174.900 -0.007 0.000 1.032 32 G CA -0.458 44.635 45.100 -0.012 0.000 0.641 32 G HN 0.470 nan 8.290 nan 0.000 0.503 33 K N 0.859 121.256 120.400 -0.005 0.000 2.319 33 K HA 0.562 4.882 4.320 -0.001 0.000 0.265 33 K C 1.496 178.100 176.600 0.008 0.000 1.000 33 K CA 0.606 56.910 56.287 0.027 0.000 0.943 33 K CB 1.438 33.947 32.500 0.016 0.000 0.950 33 K HN 0.089 nan 8.250 nan 0.000 0.485 34 V N 2.145 122.050 119.914 -0.015 0.000 2.599 34 V HA -0.075 4.044 4.120 -0.001 0.000 0.245 34 V C 0.165 176.064 176.094 -0.324 0.000 1.046 34 V CA 0.993 63.156 62.300 -0.227 0.000 1.065 34 V CB -0.300 31.298 31.823 -0.375 0.000 0.703 34 V HN 0.604 nan 8.190 nan 0.000 0.464 35 Y N 1.961 122.426 120.300 0.275 0.000 2.888 35 Y HA 0.432 4.981 4.550 -0.001 0.000 0.341 35 Y C 0.883 177.109 175.900 0.543 0.000 1.241 35 Y CA -0.664 57.659 58.100 0.372 0.000 1.440 35 Y CB -0.199 38.579 38.460 0.529 0.000 1.517 35 Y HN 0.267 nan 8.280 nan 0.000 0.518 36 T N -3.481 111.292 114.554 0.365 0.000 2.841 36 T HA 0.680 5.030 4.350 -0.001 0.000 0.276 36 T C 1.350 176.156 174.700 0.177 0.000 1.003 36 T CA -0.354 61.939 62.100 0.320 0.000 0.995 36 T CB 1.397 70.343 68.868 0.131 0.000 1.260 36 T HN 0.215 nan 8.240 nan 0.000 0.581 37 A N -0.340 122.557 122.820 0.129 0.000 2.067 37 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 37 A C 2.020 179.604 177.584 -0.000 0.000 1.158 37 A CA 1.093 53.144 52.037 0.022 0.000 0.661 37 A CB -0.930 18.076 19.000 0.010 0.000 0.801 37 A HN 0.741 nan 8.150 nan 0.000 0.452 38 Q N 0.295 120.100 119.800 0.008 0.000 2.365 38 Q HA 0.108 4.448 4.340 -0.001 0.000 0.203 38 Q C 0.483 176.473 176.000 -0.016 0.000 0.929 38 Q CA -0.228 55.570 55.803 -0.007 0.000 0.948 38 Q CB -0.070 28.663 28.738 -0.008 0.000 1.043 38 Q HN 0.658 nan 8.270 nan 0.000 0.505 39 N N 0.939 119.628 118.700 -0.017 0.000 2.492 39 N HA -0.021 4.719 4.740 -0.001 0.000 0.260 39 N C -1.900 173.593 175.510 -0.029 0.000 1.215 39 N CA -1.087 51.939 53.050 -0.039 0.000 0.923 39 N CB 1.133 39.593 38.487 -0.045 0.000 1.092 39 N HN -0.080 nan 8.380 nan 0.000 0.448 40 P HA -0.018 nan 4.420 nan 0.000 0.223 40 P C -0.436 176.857 177.300 -0.012 0.000 1.144 40 P CA 1.019 64.108 63.100 -0.020 0.000 0.783 40 P CB 0.302 31.990 31.700 -0.020 0.000 0.771 41 S N -0.099 115.597 115.700 -0.008 0.000 2.528 41 S HA 0.209 4.679 4.470 -0.001 0.000 0.303 41 S C 0.607 175.204 174.600 -0.005 0.000 1.123 41 S CA -0.343 57.858 58.200 0.002 0.000 1.138 41 S CB 0.891 64.104 63.200 0.021 0.000 0.984 41 S HN -0.027 nan 8.310 nan 0.000 0.474 42 Q N 3.128 122.911 119.800 -0.029 0.000 1.802 42 Q HA -0.399 3.940 4.340 -0.001 0.000 0.170 42 Q C 1.510 177.501 176.000 -0.015 0.000 2.944 42 Q CA 2.662 58.455 55.803 -0.017 0.000 0.199 42 Q CB -1.585 27.148 28.738 -0.009 0.000 0.220 42 Q HN 0.821 nan 8.270 nan 0.000 0.360 43 A N -0.640 122.173 122.820 -0.012 0.000 1.968 43 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 43 A C 1.873 179.447 177.584 -0.016 0.000 1.169 43 A CA 1.373 53.406 52.037 -0.007 0.000 0.638 43 A CB -0.300 18.701 19.000 0.002 0.000 0.812 43 A HN 0.432 nan 8.150 nan 0.000 0.446 44 L N -1.398 119.807 121.223 -0.031 0.000 2.418 44 L HA 0.184 4.524 4.340 -0.001 0.000 0.218 44 L C 1.657 178.456 176.870 -0.119 0.000 1.125 44 L CA 0.566 55.368 54.840 -0.063 0.000 0.835 44 L CB -0.283 41.740 42.059 -0.060 0.000 0.953 44 L HN 0.546 nan 8.230 nan 0.000 0.454 45 G N 0.944 109.689 108.800 -0.091 0.000 2.147 45 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 45 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 45 G C 0.064 174.895 174.900 -0.115 0.000 1.005 45 G CA -0.254 44.812 45.100 -0.057 0.000 0.713 45 G HN 0.221 nan 8.290 nan 0.000 0.515 46 L N 0.297 121.340 121.223 -0.299 0.000 2.260 46 L HA 0.365 4.705 4.340 -0.001 0.000 0.289 46 L C 0.866 177.517 176.870 -0.365 0.000 1.057 46 L CA -0.550 53.931 54.840 -0.597 0.000 0.811 46 L CB 1.119 42.853 42.059 -0.543 0.000 1.184 46 L HN 0.021 nan 8.230 nan 0.000 0.429 47 K N 4.371 124.648 120.400 -0.205 0.000 2.502 47 K HA 0.205 4.525 4.320 -0.001 0.000 0.244 47 K C -0.738 175.807 176.600 -0.090 0.000 1.249 47 K CA -0.232 55.985 56.287 -0.116 0.000 1.193 47 K CB -0.374 32.101 32.500 -0.041 0.000 1.674 47 K HN 0.610 nan 8.250 nan 0.000 0.302 48 H N -1.558 117.467 119.070 -0.074 0.000 2.948 48 H HA 0.231 4.786 4.556 -0.000 0.000 0.315 48 H C -0.686 174.533 175.328 -0.182 0.000 1.360 48 H CA -1.341 54.527 56.048 -0.299 0.000 1.125 48 H CB 0.322 29.707 29.762 -0.628 0.000 1.844 48 H HN 0.072 nan 8.280 nan 0.000 0.529 49 N N 0.211 118.851 118.700 -0.101 0.000 2.480 49 N HA 0.088 4.827 4.740 -0.001 0.000 0.281 49 N C -1.237 174.451 175.510 0.297 0.000 1.381 49 N CA -0.426 52.650 53.050 0.042 0.000 0.903 49 N CB -0.326 38.134 38.487 -0.045 0.000 1.274 49 N HN 0.377 nan 8.380 nan 0.000 0.505 50 Y N 0.467 121.061 120.300 0.490 0.000 2.346 50 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 50 Y C 1.214 177.402 175.900 0.479 0.000 1.178 50 Y CA -1.993 56.303 58.100 0.326 0.000 1.331 50 Y CB 0.347 38.825 38.460 0.029 0.000 1.253 50 Y HN 0.084 nan 8.280 nan 0.000 0.529 51 c N 5.881 124.795 118.600 0.523 0.000 2.633 51 c HA 0.325 4.895 4.570 -0.001 0.000 0.415 51 c C 0.616 174.929 174.090 0.373 0.000 1.393 51 c CA -0.531 56.029 56.329 0.385 0.000 1.700 51 c CB -1.319 41.332 42.510 0.235 0.000 2.541 51 c HN 0.569 nan 8.230 nan 0.000 0.603 52 R N 2.508 123.115 120.500 0.178 0.000 2.808 52 R HA 0.401 4.741 4.340 -0.001 0.000 0.272 52 R C -0.956 175.206 176.300 -0.231 0.000 0.995 52 R CA -0.724 55.356 56.100 -0.034 0.000 0.917 52 R CB 1.333 31.433 30.300 -0.333 0.000 1.217 52 R HN 0.649 nan 8.270 nan 0.000 0.471 53 N N 2.460 121.111 118.700 -0.082 0.000 2.776 53 N HA 0.254 4.994 4.740 -0.001 0.000 0.245 53 N C -1.981 173.521 175.510 -0.014 0.000 1.121 53 N CA -1.784 51.304 53.050 0.064 0.000 0.852 53 N CB 1.083 39.633 38.487 0.104 0.000 1.142 53 N HN 0.235 nan 8.380 nan 0.000 0.514 54 P HA 0.153 nan 4.420 nan 0.000 0.251 54 P C -0.393 176.745 177.300 -0.270 0.000 1.223 54 P CA 0.466 63.447 63.100 -0.198 0.000 0.796 54 P CB 0.526 32.058 31.700 -0.281 0.000 1.068 55 D N -1.905 118.320 120.400 -0.292 0.000 2.513 55 D HA 0.189 4.828 4.640 -0.001 0.000 0.222 55 D C 1.158 177.389 176.300 -0.114 0.000 1.210 55 D CA -0.189 53.633 54.000 -0.296 0.000 0.825 55 D CB -0.569 39.877 40.800 -0.590 0.000 1.037 55 D HN 0.116 nan 8.370 nan 0.000 0.506 56 G N 0.663 109.435 108.800 -0.047 0.000 2.171 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.238 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.238 56 G C -0.128 174.764 174.900 -0.013 0.000 1.039 56 G CA 0.161 45.254 45.100 -0.011 0.000 0.759 56 G HN 0.479 nan 8.290 nan 0.000 0.501 57 D N -0.060 120.334 120.400 -0.010 0.000 2.376 57 D HA 0.687 5.327 4.640 -0.001 0.000 0.268 57 D C 1.473 177.814 176.300 0.068 0.000 1.252 57 D CA 0.499 54.507 54.000 0.013 0.000 1.041 57 D CB 0.551 41.311 40.800 -0.067 0.000 1.109 57 D HN 0.675 nan 8.370 nan 0.000 0.552 61 P HA 0.017 nan 4.420 nan 0.000 0.265 61 P C -0.905 176.549 177.300 0.256 0.000 1.193 61 P CA 0.114 63.188 63.100 -0.043 0.000 0.765 61 P CB 0.153 31.668 31.700 -0.308 0.000 0.823 62 W N 2.843 124.256 121.300 0.189 0.000 3.060 62 W HA 0.686 5.346 4.660 -0.001 0.000 0.346 62 W C -1.458 175.213 176.519 0.253 0.000 1.194 62 W CA -1.019 56.467 57.345 0.235 0.000 1.105 62 W CB 0.460 30.076 29.460 0.261 0.000 1.487 62 W HN 0.588 nan 8.180 nan 0.000 0.592 63 c N -0.991 117.651 118.600 0.070 0.000 3.321 63 c HA 0.539 5.109 4.570 -0.001 0.000 0.329 63 c C -0.396 173.639 174.090 -0.092 0.000 1.394 63 c CA -0.856 55.263 56.329 -0.351 0.000 1.291 63 c CB 1.496 43.839 42.510 -0.278 0.000 1.606 63 c HN 0.843 nan 8.230 nan 0.000 0.463 64 H N 0.443 119.369 119.070 -0.240 0.000 2.652 64 H HA 0.601 5.157 4.556 -0.000 0.000 0.349 64 H C 0.353 175.654 175.328 -0.046 0.000 1.099 64 H CA 0.920 56.971 56.048 0.006 0.000 1.417 64 H CB 1.551 31.258 29.762 -0.092 0.000 1.457 64 H HN 0.889 nan 8.280 nan 0.000 0.568 65 V N 0.781 120.775 119.914 0.133 0.000 3.182 65 V HA 0.409 4.528 4.120 -0.001 0.000 0.308 65 V C -1.047 175.075 176.094 0.047 0.000 1.240 65 V CA -1.154 61.175 62.300 0.048 0.000 1.063 65 V CB 2.349 34.184 31.823 0.021 0.000 1.076 65 V HN 0.297 nan 8.190 nan 0.000 0.446 66 L N 2.292 123.525 121.223 0.017 0.000 2.305 66 L HA 0.715 5.055 4.340 -0.001 0.000 0.284 66 L C -0.291 176.579 176.870 -0.001 0.000 1.013 66 L CA -0.349 54.497 54.840 0.010 0.000 0.819 66 L CB 1.425 43.485 42.059 0.002 0.000 1.227 66 L HN 0.660 nan 8.230 nan 0.000 0.417 67 K N 4.567 124.964 120.400 -0.006 0.000 2.473 67 K HA 0.397 4.716 4.320 -0.001 0.000 0.246 67 K C -0.555 176.038 176.600 -0.011 0.000 1.011 67 K CA -0.372 55.906 56.287 -0.015 0.000 0.984 67 K CB 0.640 33.121 32.500 -0.030 0.000 1.250 67 K HN 0.522 nan 8.250 nan 0.000 0.454 68 N N 2.771 121.466 118.700 -0.008 0.000 2.699 68 N HA -0.186 4.554 4.740 -0.001 0.000 0.257 68 N C -0.989 174.519 175.510 -0.004 0.000 1.077 68 N CA 0.309 53.355 53.050 -0.006 0.000 0.702 68 N CB -0.613 37.870 38.487 -0.008 0.000 0.886 68 N HN 0.664 nan 8.380 nan 0.000 0.549 69 R N -1.724 118.774 120.500 -0.003 0.000 3.144 69 R HA -0.212 4.128 4.340 -0.001 0.000 0.255 69 R C -0.856 175.445 176.300 0.001 0.000 0.949 69 R CA 0.558 56.657 56.100 -0.002 0.000 0.649 69 R CB -1.122 29.176 30.300 -0.002 0.000 1.229 69 R HN 0.375 nan 8.270 nan 0.000 0.440 70 L N 0.156 121.397 121.223 0.030 0.000 2.482 70 L HA 0.562 4.901 4.340 -0.001 0.000 0.269 70 L C -0.352 176.574 176.870 0.093 0.000 0.967 70 L CA 0.069 54.943 54.840 0.057 0.000 0.851 70 L CB 2.173 44.260 42.059 0.046 0.000 1.242 70 L HN 0.229 nan 8.230 nan 0.000 0.404 71 T N 3.577 118.197 114.554 0.110 0.000 2.626 71 T HA 0.732 5.082 4.350 -0.001 0.000 0.279 71 T C -1.733 173.107 174.700 0.234 0.000 0.983 71 T CA -0.381 61.794 62.100 0.126 0.000 1.059 71 T CB 0.873 69.731 68.868 -0.017 0.000 1.396 71 T HN 0.639 nan 8.240 nan 0.000 0.519 72 W N 0.565 121.881 121.300 0.026 0.000 3.055 72 W HA 0.873 5.532 4.660 -0.001 0.000 0.340 72 W C -1.272 175.219 176.519 -0.047 0.000 1.180 72 W CA -0.839 56.523 57.345 0.029 0.000 1.077 72 W CB 0.864 30.338 29.460 0.024 0.000 1.479 72 W HN 0.870 nan 8.180 nan 0.000 0.593 73 E N -0.197 119.979 120.200 -0.039 0.000 2.388 73 E HA 0.300 4.649 4.350 -0.001 0.000 0.281 73 E C -1.962 174.623 176.600 -0.025 0.000 1.046 73 E CA -0.622 55.567 56.400 -0.352 0.000 0.825 73 E CB 1.916 31.505 29.700 -0.186 0.000 1.243 73 E HN 0.292 nan 8.360 nan 0.000 0.438 74 Y N 0.363 120.714 120.300 0.084 0.000 2.326 74 Y HA 0.249 4.799 4.550 -0.000 0.000 0.333 74 Y C 0.531 176.489 175.900 0.097 0.000 1.240 74 Y CA -0.290 57.920 58.100 0.184 0.000 1.365 74 Y CB 0.714 39.237 38.460 0.105 0.000 1.289 74 Y HN 0.418 nan 8.280 nan 0.000 0.548 75 c N 1.628 120.400 118.600 0.287 0.000 2.382 75 c HA 0.081 4.651 4.570 -0.001 0.000 0.363 75 c C 1.290 175.416 174.090 0.061 0.000 1.213 75 c CA -0.765 55.643 56.329 0.131 0.000 2.363 75 c CB 0.683 43.240 42.510 0.079 0.000 2.397 75 c HN 0.797 nan 8.230 nan 0.000 0.573 76 D N 1.011 121.427 120.400 0.026 0.000 2.494 76 D HA 0.078 4.718 4.640 -0.001 0.000 0.249 76 D C 0.145 176.365 176.300 -0.133 0.000 1.223 76 D CA 0.248 54.239 54.000 -0.014 0.000 0.865 76 D CB -0.183 40.631 40.800 0.024 0.000 0.974 76 D HN 0.300 nan 8.370 nan 0.000 0.491 77 V N 2.800 122.591 119.914 -0.205 0.000 2.488 77 V HA 0.231 4.351 4.120 -0.001 0.000 0.277 77 V C -1.710 174.313 176.094 -0.118 0.000 1.046 77 V CA -1.501 60.569 62.300 -0.383 0.000 0.986 77 V CB 0.923 32.485 31.823 -0.435 0.000 0.989 77 V HN 0.149 nan 8.190 nan 0.000 0.475 78 P HA 0.041 nan 4.420 nan 0.000 0.266 78 P C -0.057 177.009 177.300 -0.390 0.000 1.195 78 P CA 0.190 63.181 63.100 -0.182 0.000 0.768 78 P CB 0.803 32.414 31.700 -0.149 0.000 0.838 79 S N 1.744 117.127 115.700 -0.530 0.000 2.576 79 S HA 0.054 4.524 4.470 -0.001 0.000 0.276 79 S C 1.390 175.633 174.600 -0.595 0.000 1.339 79 S CA -0.684 56.944 58.200 -0.954 0.000 1.039 79 S CB -0.225 62.608 63.200 -0.612 0.000 0.902 79 S HN 0.517 nan 8.310 nan 0.000 0.516 80 c N 3.390 121.613 118.600 -0.628 0.000 2.466 80 c HA 0.065 4.635 4.570 -0.001 0.000 0.283 80 c C 2.316 176.270 174.090 -0.227 0.000 1.472 80 c CA 0.352 56.401 56.329 -0.467 0.000 1.765 80 c CB -1.729 40.253 42.510 -0.880 0.000 1.724 80 c HN 0.854 nan 8.230 nan 0.000 0.560 81 S N -0.515 115.066 115.700 -0.199 0.000 2.556 81 S HA 0.150 4.620 4.470 -0.001 0.000 0.216 81 S C 0.391 174.930 174.600 -0.103 0.000 0.970 81 S CA 0.390 58.532 58.200 -0.097 0.000 0.912 81 S CB 0.007 63.171 63.200 -0.059 0.000 0.790 81 S HN 0.758 nan 8.310 nan 0.000 0.504 82 T N 0.000 114.464 114.554 -0.150 0.000 3.816 82 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 82 T CA 0.000 62.024 62.100 -0.126 0.000 1.349 82 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658