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 1yjw_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 W N 3.353 124.653 121.300 0.001 0.000 2.184 2 W HA 0.598 5.258 4.660 0.000 0.000 0.338 2 W C -0.651 175.867 176.519 -0.001 0.000 1.257 2 W CA -0.288 57.059 57.345 0.003 0.000 1.243 2 W CB -0.011 29.452 29.460 0.004 0.000 1.122 2 W HN 0.449 nan 8.180 nan 0.000 0.585 3 D N 1.005 121.573 120.400 0.279 0.000 2.229 3 D HA 0.207 4.847 4.640 0.000 0.000 0.249 3 D C 1.074 177.563 176.300 0.316 0.000 1.027 3 D CA -0.656 53.429 54.000 0.141 0.000 0.923 3 D CB 2.809 43.671 40.800 0.103 0.000 1.174 3 D HN 0.098 nan 8.370 nan 0.000 0.443 4 V N 0.834 120.845 119.914 0.163 0.000 2.346 4 V HA -0.046 4.074 4.120 0.000 0.000 0.244 4 V C 1.164 177.341 176.094 0.138 0.000 1.037 4 V CA 0.885 63.321 62.300 0.226 0.000 1.029 4 V CB -0.089 31.785 31.823 0.084 0.000 0.663 4 V HN 0.456 nan 8.190 nan 0.000 0.454 5 I N 0.602 121.209 120.570 0.061 0.000 2.312 5 I HA 0.167 4.337 4.170 0.000 0.000 0.291 5 I C 1.090 177.270 176.117 0.105 0.000 1.031 5 I CA 0.070 61.391 61.300 0.036 0.000 1.293 5 I CB 1.186 39.169 38.000 -0.029 0.000 1.403 5 I HN 0.110 nan 8.210 nan 0.000 0.484 6 K N 4.344 124.809 120.400 0.108 0.000 2.044 6 K HA 0.069 4.389 4.320 0.000 0.000 0.204 6 K C -0.234 176.523 176.600 0.262 0.000 1.045 6 K CA 0.830 57.210 56.287 0.154 0.000 0.951 6 K CB 0.199 32.767 32.500 0.115 0.000 0.738 6 K HN 0.818 nan 8.250 nan 0.000 0.443 7 H N -3.561 115.640 119.070 0.219 0.000 2.919 7 H HA 0.249 4.805 4.556 0.000 0.000 0.270 7 H C -3.264 172.226 175.328 0.271 0.000 1.412 7 H CA -1.816 54.369 56.048 0.229 0.000 1.261 7 H CB 0.415 30.258 29.762 0.135 0.000 1.850 7 H HN -0.253 nan 8.280 nan 0.000 0.478 8 P HA 0.078 nan 4.420 nan 0.000 0.271 8 P C -0.625 176.734 177.300 0.098 0.000 1.220 8 P CA 0.008 63.130 63.100 0.036 0.000 0.768 8 P CB 0.263 31.952 31.700 -0.018 0.000 0.848 9 H N 4.336 123.326 119.070 -0.133 0.000 2.882 9 H HA 0.200 4.756 4.556 0.000 0.000 0.258 9 H C -0.734 174.548 175.328 -0.078 0.000 1.579 9 H CA -0.315 55.701 56.048 -0.053 0.000 1.340 9 H CB 0.074 29.785 29.762 -0.087 0.000 1.645 9 H HN 0.113 nan 8.280 nan 0.000 0.541 10 V N 6.324 126.128 119.914 -0.182 0.000 2.385 10 V HA 0.390 4.510 4.120 0.000 0.000 0.269 10 V C -0.346 175.628 176.094 -0.201 0.000 1.043 10 V CA 0.327 62.533 62.300 -0.156 0.000 0.906 10 V CB 0.851 32.611 31.823 -0.106 0.000 0.995 10 V HN 0.943 nan 8.190 nan 0.000 0.467 11 T N 1.622 116.097 114.554 -0.132 0.000 2.792 11 T HA 0.480 4.830 4.350 0.000 0.000 0.303 11 T C 0.521 175.185 174.700 -0.060 0.000 1.310 11 T CA -0.179 61.862 62.100 -0.099 0.000 1.007 11 T CB 1.529 70.352 68.868 -0.074 0.000 1.335 11 T HN 0.461 nan 8.240 nan 0.000 0.504 12 E N 1.171 121.341 120.200 -0.051 0.000 2.033 12 E HA -0.150 4.200 4.350 0.000 0.000 0.199 12 E C 1.853 178.417 176.600 -0.060 0.000 1.011 12 E CA 1.638 58.003 56.400 -0.057 0.000 0.815 12 E CB -0.215 29.460 29.700 -0.042 0.000 0.755 12 E HN 0.739 nan 8.360 nan 0.000 0.451 13 K N 0.375 120.759 120.400 -0.027 0.000 2.280 13 K HA -0.065 4.255 4.320 0.000 0.000 0.202 13 K C 1.945 178.527 176.600 -0.031 0.000 1.047 13 K CA 1.066 57.339 56.287 -0.023 0.000 0.942 13 K CB -0.107 32.396 32.500 0.005 0.000 0.739 13 K HN 0.201 nan 8.250 nan 0.000 0.457 14 A N 0.590 123.401 122.820 -0.014 0.000 1.970 14 A HA -0.065 4.255 4.320 0.000 0.000 0.216 14 A C 1.968 179.498 177.584 -0.089 0.000 1.170 14 A CA 0.766 52.791 52.037 -0.020 0.000 0.645 14 A CB -0.190 18.834 19.000 0.040 0.000 0.816 14 A HN 0.217 nan 8.150 nan 0.000 0.447 15 M N 0.554 120.087 119.600 -0.112 0.000 2.132 15 M HA -0.082 4.398 4.480 0.000 0.000 0.263 15 M C 1.617 177.775 176.300 -0.238 0.000 1.065 15 M CA 1.040 56.245 55.300 -0.159 0.000 1.122 15 M CB -1.675 30.833 32.600 -0.153 0.000 1.365 15 M HN 0.389 nan 8.290 nan 0.000 0.411 16 N N 1.208 119.751 118.700 -0.262 0.000 2.043 16 N HA -0.167 4.573 4.740 0.000 0.000 0.193 16 N C 1.218 176.580 175.510 -0.246 0.000 1.037 16 N CA 1.523 54.330 53.050 -0.404 0.000 0.851 16 N CB -0.639 37.703 38.487 -0.242 0.000 1.027 16 N HN 0.299 nan 8.380 nan 0.000 0.422 17 D N 0.466 120.800 120.400 -0.110 0.000 2.315 17 D HA -0.136 4.504 4.640 0.000 0.000 0.211 17 D C 1.830 178.100 176.300 -0.051 0.000 0.977 17 D CA 0.492 54.467 54.000 -0.042 0.000 0.894 17 D CB -0.085 40.693 40.800 -0.037 0.000 0.910 17 D HN 0.351 nan 8.370 nan 0.000 0.490 18 M N -0.180 119.357 119.600 -0.106 0.000 2.276 18 M HA -0.077 4.403 4.480 0.000 0.000 0.262 18 M C 0.746 177.005 176.300 -0.069 0.000 1.098 18 M CA 1.196 56.441 55.300 -0.092 0.000 1.167 18 M CB 0.383 32.911 32.600 -0.120 0.000 1.337 18 M HN -0.236 nan 8.290 nan 0.000 0.446 19 D N -0.233 120.071 120.400 -0.159 0.000 2.269 19 D HA -0.042 4.598 4.640 0.000 0.000 0.208 19 D C 1.496 177.940 176.300 0.239 0.000 0.963 19 D CA 1.265 55.213 54.000 -0.088 0.000 0.864 19 D CB 0.014 40.630 40.800 -0.306 0.000 0.936 19 D HN 0.474 nan 8.370 nan 0.000 0.505 20 F N -0.295 119.647 119.950 -0.012 0.000 2.727 20 F HA 0.204 4.731 4.527 0.000 0.000 0.302 20 F C 1.622 177.417 175.800 -0.008 0.000 1.107 20 F CA -0.140 57.855 58.000 -0.009 0.000 1.277 20 F CB 0.773 39.769 39.000 -0.008 0.000 1.079 20 F HN -0.230 nan 8.300 nan 0.000 0.594 21 Q N -0.152 119.747 119.800 0.165 0.000 2.093 21 Q HA 0.090 4.430 4.340 0.000 0.000 0.217 21 Q C -0.432 175.601 176.000 0.054 0.000 0.785 21 Q CA -0.171 55.688 55.803 0.093 0.000 1.038 21 Q CB 0.628 29.412 28.738 0.076 0.000 1.190 21 Q HN 0.150 nan 8.270 nan 0.000 0.468 22 N N 1.979 120.707 118.700 0.047 0.000 2.725 22 N HA -0.177 4.563 4.740 0.000 0.000 0.251 22 N C -1.457 174.059 175.510 0.011 0.000 1.031 22 N CA 0.921 53.986 53.050 0.025 0.000 0.720 22 N CB -0.451 38.054 38.487 0.031 0.000 0.930 22 N HN 0.196 nan 8.380 nan 0.000 0.543 23 K N 0.272 120.669 120.400 -0.005 0.000 2.259 23 K HA 0.567 4.887 4.320 0.000 0.000 0.252 23 K C -0.393 176.168 176.600 -0.064 0.000 0.936 23 K CA -0.728 55.550 56.287 -0.015 0.000 0.810 23 K CB 1.504 33.999 32.500 -0.008 0.000 1.143 23 K HN 0.066 nan 8.250 nan 0.000 0.427 24 L N 2.541 123.720 121.223 -0.074 0.000 2.329 24 L HA 0.405 4.745 4.340 0.000 0.000 0.279 24 L C -0.466 176.243 176.870 -0.269 0.000 1.014 24 L CA -0.806 53.891 54.840 -0.238 0.000 0.814 24 L CB 1.890 43.794 42.059 -0.259 0.000 1.257 24 L HN 0.465 nan 8.230 nan 0.000 0.424 25 Q N 2.352 121.905 119.800 -0.411 0.000 2.316 25 Q HA 0.616 4.956 4.340 0.000 0.000 0.264 25 Q C -1.500 174.243 176.000 -0.428 0.000 0.987 25 Q CA -0.423 55.227 55.803 -0.256 0.000 0.852 25 Q CB 2.353 31.018 28.738 -0.122 0.000 1.287 25 Q HN 0.340 nan 8.270 nan 0.000 0.448 26 F N 0.144 120.069 119.950 -0.041 0.000 2.631 26 F HA 0.722 5.249 4.527 0.000 0.000 0.328 26 F C -0.160 175.578 175.800 -0.103 0.000 1.067 26 F CA -1.204 56.765 58.000 -0.051 0.000 0.969 26 F CB 1.436 40.413 39.000 -0.038 0.000 1.332 26 F HN 0.466 nan 8.300 nan 0.000 0.490 27 A N 1.580 124.409 122.820 0.016 0.000 2.256 27 A HA 0.709 5.029 4.320 0.000 0.000 0.317 27 A C -0.822 176.738 177.584 -0.039 0.000 1.318 27 A CA -0.558 51.405 52.037 -0.124 0.000 0.894 27 A CB 0.206 18.916 19.000 -0.483 0.000 1.165 27 A HN 0.800 nan 8.150 nan 0.000 0.525 28 V N 0.162 120.080 119.914 0.006 0.000 3.019 28 V HA 0.559 4.679 4.120 0.000 0.000 0.317 28 V C -0.029 176.069 176.094 0.007 0.000 1.094 28 V CA -1.082 61.236 62.300 0.029 0.000 1.000 28 V CB 1.671 33.516 31.823 0.037 0.000 1.060 28 V HN 0.748 nan 8.190 nan 0.000 0.443 29 D N 2.459 122.878 120.400 0.032 0.000 2.450 29 D HA -0.039 4.601 4.640 0.000 0.000 0.247 29 D C 0.902 177.089 176.300 -0.189 0.000 1.162 29 D CA 0.528 54.465 54.000 -0.105 0.000 0.879 29 D CB 1.279 41.985 40.800 -0.158 0.000 1.163 29 D HN 0.913 nan 8.370 nan 0.000 0.472 30 D N 3.513 123.784 120.400 -0.215 0.000 2.403 30 D HA -0.175 4.465 4.640 0.000 0.000 0.227 30 D C 0.824 176.993 176.300 -0.219 0.000 0.995 30 D CA 0.507 54.402 54.000 -0.175 0.000 0.928 30 D CB 0.011 40.728 40.800 -0.138 0.000 0.887 30 D HN 0.442 nan 8.370 nan 0.000 0.529 31 R N -0.080 120.180 120.500 -0.400 0.000 2.334 31 R HA 0.334 4.674 4.340 0.000 0.000 0.212 31 R C 0.794 177.061 176.300 -0.056 0.000 0.897 31 R CA 0.018 55.923 56.100 -0.324 0.000 1.056 31 R CB 0.620 30.550 30.300 -0.618 0.000 1.046 31 R HN 0.075 nan 8.270 nan 0.000 0.513 32 A N 1.853 124.674 122.820 0.001 0.000 2.363 32 A HA 0.333 4.653 4.320 0.000 0.000 0.270 32 A C 0.493 178.135 177.584 0.098 0.000 1.121 32 A CA -0.390 51.771 52.037 0.207 0.000 0.800 32 A CB 0.559 19.712 19.000 0.256 0.000 1.052 32 A HN 0.274 nan 8.150 nan 0.000 0.493 33 S N 2.063 117.824 115.700 0.101 0.000 2.693 33 S HA 0.323 4.793 4.470 0.000 0.000 0.276 33 S C 0.829 175.455 174.600 0.043 0.000 1.192 33 S CA -0.396 57.838 58.200 0.056 0.000 0.994 33 S CB 0.919 64.150 63.200 0.051 0.000 1.012 33 S HN 0.654 nan 8.310 nan 0.000 0.550 34 K N 0.772 121.189 120.400 0.028 0.000 2.063 34 K HA -0.088 4.232 4.320 0.000 0.000 0.208 34 K C 2.262 178.874 176.600 0.020 0.000 1.048 34 K CA 1.529 57.829 56.287 0.022 0.000 0.928 34 K CB -1.052 31.459 32.500 0.017 0.000 0.713 34 K HN 0.809 nan 8.250 nan 0.000 0.442 35 G N 1.723 110.535 108.800 0.020 0.000 2.440 35 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 35 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 35 G C 1.200 176.107 174.900 0.011 0.000 1.154 35 G CA 0.813 45.922 45.100 0.014 0.000 0.767 35 G HN 0.369 nan 8.290 nan 0.000 0.552 36 E N 0.022 120.235 120.200 0.022 0.000 2.107 36 E HA -0.044 4.306 4.350 0.000 0.000 0.191 36 E C 2.671 179.276 176.600 0.009 0.000 0.982 36 E CA 0.728 57.139 56.400 0.019 0.000 0.809 36 E CB -0.091 29.643 29.700 0.056 0.000 0.756 36 E HN 0.327 nan 8.360 nan 0.000 0.459 37 V N 1.618 121.541 119.914 0.015 0.000 2.427 37 V HA -0.250 3.870 4.120 0.000 0.000 0.248 37 V C 2.305 178.375 176.094 -0.041 0.000 1.051 37 V CA 1.708 63.999 62.300 -0.015 0.000 1.048 37 V CB -0.685 31.138 31.823 -0.000 0.000 0.666 37 V HN 0.292 nan 8.190 nan 0.000 0.456 38 A N 0.419 123.231 122.820 -0.014 0.000 1.828 38 A HA -0.240 4.080 4.320 0.000 0.000 0.215 38 A C 2.014 179.588 177.584 -0.016 0.000 1.203 38 A CA 1.994 54.025 52.037 -0.009 0.000 0.614 38 A CB -0.860 18.142 19.000 0.004 0.000 0.844 38 A HN 0.516 nan 8.150 nan 0.000 0.445 39 D N 0.219 120.610 120.400 -0.015 0.000 2.205 39 D HA -0.243 4.397 4.640 0.000 0.000 0.190 39 D C 2.245 178.528 176.300 -0.029 0.000 1.002 39 D CA 2.032 56.020 54.000 -0.019 0.000 0.848 39 D CB -1.020 39.766 40.800 -0.024 0.000 0.975 39 D HN 0.438 nan 8.370 nan 0.000 0.449 40 A N 0.889 123.682 122.820 -0.045 0.000 1.894 40 A HA -0.277 4.043 4.320 0.000 0.000 0.220 40 A C 2.670 180.221 177.584 -0.055 0.000 1.237 40 A CA 2.770 54.769 52.037 -0.062 0.000 0.660 40 A CB -1.164 17.792 19.000 -0.074 0.000 0.835 40 A HN 0.193 nan 8.150 nan 0.000 0.461 41 V N 0.048 119.916 119.914 -0.077 0.000 2.392 41 V HA -0.305 3.815 4.120 0.000 0.000 0.249 41 V C 2.455 178.623 176.094 0.124 0.000 1.059 41 V CA 2.437 64.724 62.300 -0.023 0.000 1.051 41 V CB -0.900 30.845 31.823 -0.130 0.000 0.658 41 V HN 0.667 nan 8.190 nan 0.000 0.455 42 E N -0.041 120.190 120.200 0.052 0.000 2.028 42 E HA -0.227 4.123 4.350 0.000 0.000 0.191 42 E C 2.203 178.829 176.600 0.042 0.000 0.988 42 E CA 1.405 57.841 56.400 0.060 0.000 0.799 42 E CB -0.214 29.503 29.700 0.029 0.000 0.755 42 E HN 0.690 nan 8.360 nan 0.000 0.447 43 E N 0.621 120.821 120.200 -0.000 0.000 2.204 43 E HA -0.185 4.165 4.350 0.000 0.000 0.195 43 E C 2.215 178.771 176.600 -0.074 0.000 0.990 43 E CA 0.691 57.072 56.400 -0.032 0.000 0.821 43 E CB 0.083 29.756 29.700 -0.046 0.000 0.750 43 E HN 0.153 nan 8.360 nan 0.000 0.477 44 Q N -0.517 119.218 119.800 -0.108 0.000 2.033 44 Q HA -0.071 4.269 4.340 0.000 0.000 0.196 44 Q C 1.361 177.079 176.000 -0.469 0.000 0.970 44 Q CA 1.354 56.955 55.803 -0.336 0.000 0.828 44 Q CB 0.087 28.528 28.738 -0.495 0.000 0.895 44 Q HN 0.458 nan 8.270 nan 0.000 0.440 45 Y N 0.271 120.579 120.300 0.013 0.000 2.458 45 Y HA 0.156 4.706 4.550 0.000 0.000 0.256 45 Y C -0.074 175.843 175.900 0.029 0.000 1.159 45 Y CA -0.389 57.734 58.100 0.039 0.000 1.261 45 Y CB 0.569 39.077 38.460 0.079 0.000 1.119 45 Y HN 0.092 nan 8.280 nan 0.000 0.524 46 D N 1.642 122.109 120.400 0.113 0.000 3.133 46 D HA -0.129 4.511 4.640 0.000 0.000 0.239 46 D C -0.874 175.481 176.300 0.092 0.000 1.136 46 D CA 0.960 55.004 54.000 0.074 0.000 0.898 46 D CB -0.725 40.102 40.800 0.046 0.000 0.959 46 D HN 0.247 nan 8.370 nan 0.000 0.415 47 V N -0.817 119.153 119.914 0.093 0.000 3.181 47 V HA 0.780 4.900 4.120 0.000 0.000 0.307 47 V C 0.049 176.177 176.094 0.058 0.000 1.310 47 V CA -0.687 61.661 62.300 0.079 0.000 1.067 47 V CB 2.169 34.050 31.823 0.097 0.000 1.081 47 V HN 0.156 nan 8.190 nan 0.000 0.453 48 T N 1.395 115.978 114.554 0.047 0.000 2.788 48 T HA 0.600 4.950 4.350 0.000 0.000 0.296 48 T C -0.390 174.333 174.700 0.037 0.000 1.009 48 T CA -0.233 61.889 62.100 0.036 0.000 0.949 48 T CB 1.041 69.926 68.868 0.029 0.000 0.946 48 T HN 0.704 nan 8.240 nan 0.000 0.453 49 V N 4.520 124.455 119.914 0.036 0.000 2.432 49 V HA 0.185 4.305 4.120 0.000 0.000 0.271 49 V C 1.138 177.249 176.094 0.028 0.000 1.046 49 V CA -0.294 62.028 62.300 0.036 0.000 0.945 49 V CB 1.178 33.022 31.823 0.034 0.000 0.992 49 V HN 0.813 nan 8.190 nan 0.000 0.471 50 E N 2.746 122.963 120.200 0.028 0.000 2.075 50 E HA 0.056 4.406 4.350 0.000 0.000 0.190 50 E C 0.630 177.243 176.600 0.021 0.000 0.969 50 E CA 0.618 57.032 56.400 0.023 0.000 0.815 50 E CB 0.464 30.177 29.700 0.022 0.000 0.776 50 E HN 0.773 nan 8.360 nan 0.000 0.457 51 Q N -0.267 119.548 119.800 0.025 0.000 2.418 51 Q HA 0.461 4.801 4.340 0.000 0.000 0.282 51 Q C -1.882 174.135 176.000 0.028 0.000 1.044 51 Q CA -0.487 55.329 55.803 0.023 0.000 0.813 51 Q CB 2.557 31.307 28.738 0.019 0.000 1.428 51 Q HN -0.128 nan 8.270 nan 0.000 0.402 52 V N 3.171 123.100 119.914 0.025 0.000 2.524 52 V HA 0.430 4.550 4.120 0.000 0.000 0.297 52 V C -0.968 175.139 176.094 0.022 0.000 1.035 52 V CA -0.715 61.603 62.300 0.030 0.000 0.867 52 V CB 1.840 33.681 31.823 0.030 0.000 1.004 52 V HN 0.781 nan 8.190 nan 0.000 0.426 53 N N 2.582 121.294 118.700 0.020 0.000 2.399 53 N HA 0.689 5.429 4.740 0.000 0.000 0.295 53 N C -0.273 175.240 175.510 0.004 0.000 1.048 53 N CA -0.484 52.572 53.050 0.009 0.000 0.886 53 N CB 2.573 41.062 38.487 0.003 0.000 1.185 53 N HN 0.766 nan 8.380 nan 0.000 0.487 54 T N -1.048 113.505 114.554 -0.001 0.000 2.938 54 T HA 0.482 4.832 4.350 0.000 0.000 0.285 54 T C -0.633 174.055 174.700 -0.021 0.000 1.028 54 T CA -0.740 61.354 62.100 -0.009 0.000 1.005 54 T CB 2.411 71.276 68.868 -0.004 0.000 1.157 54 T HN 0.543 nan 8.240 nan 0.000 0.550 55 Q N 0.253 120.035 119.800 -0.030 0.000 2.541 55 Q HA 0.216 4.556 4.340 0.000 0.000 0.259 55 Q C -1.985 173.992 176.000 -0.039 0.000 0.974 55 Q CA -0.697 55.085 55.803 -0.035 0.000 0.955 55 Q CB 1.577 30.287 28.738 -0.046 0.000 1.517 55 Q HN 0.731 nan 8.270 nan 0.000 0.412 56 N N 2.571 121.251 118.700 -0.033 0.000 2.500 56 N HA 0.215 4.955 4.740 0.000 0.000 0.236 56 N C -0.958 174.534 175.510 -0.029 0.000 1.022 56 N CA 0.111 53.141 53.050 -0.033 0.000 0.935 56 N CB 1.485 39.954 38.487 -0.030 0.000 1.147 56 N HN 0.512 nan 8.380 nan 0.000 0.512 57 T N 2.315 116.851 114.554 -0.031 0.000 2.900 57 T HA 0.066 4.416 4.350 0.000 0.000 0.307 57 T C 1.844 176.538 174.700 -0.009 0.000 1.065 57 T CA -0.179 61.908 62.100 -0.021 0.000 1.105 57 T CB 0.690 69.547 68.868 -0.018 0.000 0.979 57 T HN 0.234 nan 8.240 nan 0.000 0.544 58 M N 1.948 121.546 119.600 -0.002 0.000 2.747 58 M HA 0.023 4.503 4.480 0.000 0.000 0.221 58 M C 0.147 176.453 176.300 0.009 0.000 1.107 58 M CA 0.628 55.929 55.300 0.002 0.000 1.031 58 M CB -0.996 31.607 32.600 0.004 0.000 1.727 58 M HN 0.446 nan 8.290 nan 0.000 0.517 59 D N -0.694 119.714 120.400 0.014 0.000 2.479 59 D HA 0.289 4.929 4.640 0.000 0.000 0.218 59 D C 1.367 177.677 176.300 0.017 0.000 1.177 59 D CA 0.364 54.379 54.000 0.024 0.000 0.830 59 D CB 0.407 41.235 40.800 0.047 0.000 1.014 59 D HN 0.425 nan 8.370 nan 0.000 0.503 60 G N 1.115 109.917 108.800 0.002 0.000 2.168 60 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 60 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 60 G C 0.129 175.021 174.900 -0.013 0.000 0.997 60 G CA 0.262 45.357 45.100 -0.008 0.000 0.708 60 G HN 0.383 nan 8.290 nan 0.000 0.520 61 E N -0.715 119.482 120.200 -0.005 0.000 2.299 61 E HA 0.512 4.862 4.350 0.000 0.000 0.265 61 E C -0.364 176.220 176.600 -0.026 0.000 0.911 61 E CA -1.026 55.368 56.400 -0.010 0.000 0.789 61 E CB 1.812 31.527 29.700 0.024 0.000 1.246 61 E HN 0.156 nan 8.360 nan 0.000 0.427 62 K N 2.340 122.718 120.400 -0.037 0.000 2.253 62 K HA 0.182 4.502 4.320 0.000 0.000 0.277 62 K C -0.781 175.794 176.600 -0.042 0.000 1.053 62 K CA -0.424 55.838 56.287 -0.041 0.000 0.892 62 K CB 0.880 33.355 32.500 -0.043 0.000 1.102 62 K HN 0.313 nan 8.250 nan 0.000 0.469 63 K N 2.942 123.303 120.400 -0.066 0.000 2.201 63 K HA 0.410 4.730 4.320 0.000 0.000 0.278 63 K C -1.423 175.144 176.600 -0.054 0.000 1.027 63 K CA -0.508 55.718 56.287 -0.101 0.000 0.909 63 K CB 1.409 33.773 32.500 -0.226 0.000 1.062 63 K HN 0.624 nan 8.250 nan 0.000 0.465 64 A N 3.818 126.638 122.820 0.001 0.000 2.330 64 A HA 0.438 4.758 4.320 0.000 0.000 0.313 64 A C -1.125 176.501 177.584 0.070 0.000 1.124 64 A CA -0.788 51.276 52.037 0.045 0.000 0.774 64 A CB 1.407 20.457 19.000 0.082 0.000 1.198 64 A HN 0.482 nan 8.150 nan 0.000 0.465 65 V N 3.824 123.757 119.914 0.032 0.000 2.318 65 V HA 0.284 4.404 4.120 0.000 0.000 0.271 65 V C -0.116 176.013 176.094 0.059 0.000 1.030 65 V CA -0.391 61.923 62.300 0.023 0.000 0.844 65 V CB 0.864 32.682 31.823 -0.009 0.000 1.015 65 V HN 0.594 nan 8.190 nan 0.000 0.460 66 V N 5.819 125.798 119.914 0.108 0.000 2.407 66 V HA 0.464 4.584 4.120 0.000 0.000 0.278 66 V C 0.343 176.482 176.094 0.074 0.000 1.037 66 V CA -0.656 61.715 62.300 0.119 0.000 0.900 66 V CB 1.409 33.370 31.823 0.229 0.000 0.983 66 V HN 0.814 nan 8.190 nan 0.000 0.459 67 R N 4.549 125.081 120.500 0.053 0.000 2.294 67 R HA 0.630 4.970 4.340 0.000 0.000 0.319 67 R C -0.999 175.326 176.300 0.040 0.000 0.984 67 R CA -0.597 55.526 56.100 0.038 0.000 0.861 67 R CB 0.944 31.262 30.300 0.030 0.000 1.104 67 R HN 0.687 nan 8.270 nan 0.000 0.451 68 L N 2.513 123.758 121.223 0.037 0.000 2.399 68 L HA 0.343 4.683 4.340 0.000 0.000 0.265 68 L C 0.785 177.674 176.870 0.031 0.000 1.089 68 L CA -0.675 54.187 54.840 0.038 0.000 0.802 68 L CB 1.564 43.645 42.059 0.037 0.000 1.180 68 L HN 0.730 nan 8.230 nan 0.000 0.454 69 S N -0.307 115.412 115.700 0.030 0.000 2.589 69 S HA 0.061 4.531 4.470 0.000 0.000 0.265 69 S C 0.720 175.335 174.600 0.025 0.000 1.342 69 S CA -0.517 57.698 58.200 0.025 0.000 1.005 69 S CB 0.709 63.923 63.200 0.024 0.000 0.909 69 S HN 0.689 nan 8.310 nan 0.000 0.555 70 E N 0.343 120.556 120.200 0.022 0.000 2.333 70 E HA -0.144 4.206 4.350 0.000 0.000 0.198 70 E C 0.908 177.521 176.600 0.021 0.000 1.007 70 E CA 0.975 57.388 56.400 0.021 0.000 0.845 70 E CB -0.135 29.576 29.700 0.017 0.000 0.766 70 E HN 0.614 nan 8.360 nan 0.000 0.507 71 D N 0.936 121.349 120.400 0.022 0.000 2.183 71 D HA -0.054 4.586 4.640 0.000 0.000 0.203 71 D C 0.311 176.627 176.300 0.026 0.000 0.969 71 D CA 0.876 54.889 54.000 0.022 0.000 0.842 71 D CB 0.106 40.919 40.800 0.022 0.000 0.957 71 D HN 0.170 nan 8.370 nan 0.000 0.484 72 D N 0.736 121.154 120.400 0.029 0.000 2.277 72 D HA 0.160 4.800 4.640 0.000 0.000 0.250 72 D C -0.312 176.005 176.300 0.029 0.000 1.032 72 D CA -0.195 53.825 54.000 0.033 0.000 0.947 72 D CB 1.940 42.764 40.800 0.041 0.000 1.159 72 D HN -0.097 nan 8.370 nan 0.000 0.460 73 D N 0.026 120.443 120.400 0.028 0.000 2.505 73 D HA 0.309 4.949 4.640 0.000 0.000 0.250 73 D C 0.537 176.845 176.300 0.014 0.000 1.164 73 D CA -0.628 53.386 54.000 0.023 0.000 0.870 73 D CB 1.880 42.694 40.800 0.023 0.000 1.160 73 D HN 0.307 nan 8.370 nan 0.000 0.549 74 A N 4.288 127.110 122.820 0.004 0.000 1.859 74 A HA -0.293 4.027 4.320 0.000 0.000 0.218 74 A C 1.887 179.453 177.584 -0.030 0.000 1.209 74 A CA 1.857 53.881 52.037 -0.022 0.000 0.639 74 A CB -0.696 18.285 19.000 -0.031 0.000 0.835 74 A HN 0.775 nan 8.150 nan 0.000 0.450 75 Q N -0.636 119.151 119.800 -0.022 0.000 2.156 75 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 75 Q C 2.019 178.012 176.000 -0.011 0.000 0.995 75 Q CA 2.081 57.870 55.803 -0.023 0.000 0.877 75 Q CB -0.334 28.398 28.738 -0.009 0.000 0.920 75 Q HN 0.818 nan 8.270 nan 0.000 0.416 76 E N -0.172 120.030 120.200 0.003 0.000 2.072 76 E HA -0.113 4.237 4.350 0.000 0.000 0.190 76 E C 2.182 178.798 176.600 0.026 0.000 0.982 76 E CA 1.204 57.614 56.400 0.016 0.000 0.803 76 E CB 0.062 29.776 29.700 0.024 0.000 0.755 76 E HN 0.147 nan 8.360 nan 0.000 0.453 77 V N 1.785 121.714 119.914 0.024 0.000 2.332 77 V HA -0.284 3.836 4.120 0.000 0.000 0.248 77 V C 2.405 178.515 176.094 0.027 0.000 1.055 77 V CA 1.934 64.261 62.300 0.045 0.000 1.038 77 V CB -0.824 31.007 31.823 0.014 0.000 0.651 77 V HN 0.295 nan 8.190 nan 0.000 0.450 78 A N 0.930 123.732 122.820 -0.030 0.000 1.902 78 A HA -0.210 4.110 4.320 0.000 0.000 0.217 78 A C 2.575 180.158 177.584 -0.002 0.000 1.181 78 A CA 2.235 54.245 52.037 -0.046 0.000 0.623 78 A CB -0.879 18.067 19.000 -0.089 0.000 0.818 78 A HN 0.699 nan 8.150 nan 0.000 0.443 79 S N 1.168 116.870 115.700 0.003 0.000 2.400 79 S HA -0.254 4.216 4.470 0.000 0.000 0.232 79 S C 1.865 176.484 174.600 0.031 0.000 1.025 79 S CA 1.355 59.562 58.200 0.012 0.000 0.993 79 S CB -0.658 62.548 63.200 0.010 0.000 0.808 79 S HN 0.757 nan 8.310 nan 0.000 0.478 80 R N 1.769 122.300 120.500 0.052 0.000 2.339 80 R HA 0.258 4.598 4.340 0.000 0.000 0.199 80 R C 1.105 177.452 176.300 0.078 0.000 1.018 80 R CA 0.639 56.779 56.100 0.066 0.000 1.036 80 R CB -0.956 29.394 30.300 0.082 0.000 0.899 80 R HN 0.725 nan 8.270 nan 0.000 0.473 81 I N 0.000 120.620 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.356 61.300 0.093 0.000 0.000 81 I CB 0.000 38.100 38.000 0.167 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000