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 1csv_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG FKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.733 174.700 0.055 0.000 1.109 -5 T CA 0.000 62.136 62.100 0.059 0.000 1.349 -5 T CB 0.000 68.905 68.868 0.062 0.000 0.612 -4 E N 0.024 120.275 120.200 0.086 0.000 2.583 -4 E HA 0.390 4.763 4.350 0.038 0.000 0.213 -4 E C -0.965 175.709 176.600 0.124 0.000 0.989 -4 E CA -0.341 56.106 56.400 0.079 0.000 0.991 -4 E CB 0.994 30.743 29.700 0.083 0.000 1.040 -4 E HN 0.364 nan 8.360 nan 0.000 0.481 -3 F N 2.269 122.220 119.950 0.001 0.000 2.436 -3 F HA 0.439 4.986 4.527 0.034 0.000 0.340 -3 F C -0.782 175.007 175.800 -0.018 0.000 1.113 -3 F CA -0.853 57.143 58.000 -0.007 0.000 1.022 -3 F CB 0.726 39.718 39.000 -0.012 0.000 1.128 -3 F HN -0.343 nan 8.300 nan 0.000 0.466 -2 K N 5.698 125.360 120.400 -1.230 0.000 2.397 -2 K HA 0.769 5.113 4.320 0.038 0.000 0.253 -2 K C -0.698 175.158 176.600 -1.241 0.000 0.932 -2 K CA -1.079 54.627 56.287 -0.969 0.000 0.795 -2 K CB 2.025 34.270 32.500 -0.425 0.000 1.159 -2 K HN 0.673 nan 8.250 nan 0.000 0.424 2 S N 0.184 115.884 115.700 -0.000 0.000 2.429 2 S HA 0.570 5.063 4.470 0.038 0.000 0.302 2 S C 1.341 175.968 174.600 0.044 0.000 1.115 2 S CA 0.699 58.908 58.200 0.015 0.000 1.095 2 S CB 1.075 64.276 63.200 0.001 0.000 0.987 2 S HN 1.617 nan 8.310 nan 0.000 0.474 3 A N 5.646 128.506 122.820 0.067 0.000 1.969 3 A HA -0.021 4.322 4.320 0.038 0.000 0.218 3 A C 1.953 179.609 177.584 0.119 0.000 1.169 3 A CA 1.183 53.296 52.037 0.127 0.000 0.635 3 A CB -0.282 18.780 19.000 0.104 0.000 0.810 3 A HN 0.896 nan 8.150 nan 0.000 0.445 4 K N -0.569 119.863 120.400 0.054 0.000 2.167 4 K HA -0.046 4.298 4.320 0.038 0.000 0.203 4 K C 2.015 178.603 176.600 -0.020 0.000 1.052 4 K CA 1.213 57.514 56.287 0.023 0.000 0.956 4 K CB -0.053 32.456 32.500 0.016 0.000 0.735 4 K HN 0.258 nan 8.250 nan 0.000 0.451 5 K N 1.376 121.770 120.400 -0.011 0.000 2.025 5 K HA -0.074 4.269 4.320 0.038 0.000 0.207 5 K C 2.094 178.659 176.600 -0.058 0.000 1.049 5 K CA 1.637 57.907 56.287 -0.028 0.000 0.933 5 K CB -0.766 31.724 32.500 -0.017 0.000 0.714 5 K HN 0.195 nan 8.250 nan 0.000 0.438 6 G N -0.224 108.552 108.800 -0.040 0.000 2.432 6 G HA2 -0.214 3.769 3.960 0.038 0.000 0.219 6 G HA3 -0.214 3.769 3.960 0.038 0.000 0.219 6 G C 1.575 176.275 174.900 -0.333 0.000 1.135 6 G CA 0.938 46.009 45.100 -0.048 0.000 0.767 6 G HN 0.428 nan 8.290 nan 0.000 0.550 7 A N 0.866 123.382 122.820 -0.507 0.000 1.902 7 A HA -0.054 4.290 4.320 0.038 0.000 0.217 7 A C 2.650 179.921 177.584 -0.521 0.000 1.181 7 A CA 2.706 54.088 52.037 -1.092 0.000 0.623 7 A CB -1.001 17.726 19.000 -0.456 0.000 0.818 7 A HN 0.550 nan 8.150 nan 0.000 0.443 8 T N -2.634 111.776 114.554 -0.241 0.000 3.023 8 T HA 0.117 4.490 4.350 0.038 0.000 0.266 8 T C 1.785 176.454 174.700 -0.052 0.000 1.093 8 T CA 0.913 62.950 62.100 -0.104 0.000 1.129 8 T CB -0.285 68.552 68.868 -0.053 0.000 0.899 8 T HN 0.244 nan 8.240 nan 0.000 0.491 9 L N -0.736 120.459 121.223 -0.046 0.000 2.109 9 L HA 0.142 4.506 4.340 0.038 0.000 0.207 9 L C 2.353 179.252 176.870 0.049 0.000 1.086 9 L CA 1.266 56.135 54.840 0.048 0.000 0.760 9 L CB -0.545 41.529 42.059 0.024 0.000 0.910 9 L HN 0.269 nan 8.230 nan 0.000 0.437 10 F N 1.260 121.119 119.950 -0.153 0.000 2.075 10 F HA -0.245 4.304 4.527 0.037 0.000 0.297 10 F C 2.543 178.293 175.800 -0.083 0.000 1.113 10 F CA 1.655 59.581 58.000 -0.124 0.000 1.218 10 F CB -0.054 38.828 39.000 -0.197 0.000 0.984 10 F HN -0.099 nan 8.300 nan 0.000 0.472 11 K N -0.579 119.850 120.400 0.048 0.000 2.032 11 K HA -0.183 4.161 4.320 0.038 0.000 0.209 11 K C 2.033 178.590 176.600 -0.071 0.000 1.048 11 K CA 2.112 58.404 56.287 0.009 0.000 0.927 11 K CB -1.101 31.417 32.500 0.030 0.000 0.712 11 K HN 0.457 nan 8.250 nan 0.000 0.441 12 T N -1.216 113.307 114.554 -0.052 0.000 3.055 12 T HA 0.068 4.441 4.350 0.038 0.000 0.265 12 T C 1.726 176.387 174.700 -0.066 0.000 1.111 12 T CA 0.355 62.431 62.100 -0.039 0.000 1.118 12 T CB 0.221 69.089 68.868 0.000 0.000 0.909 12 T HN 0.008 nan 8.240 nan 0.000 0.501 13 R N -0.931 119.496 120.500 -0.123 0.000 2.513 13 R HA 0.405 4.768 4.340 0.038 0.000 0.245 13 R C 1.425 177.495 176.300 -0.383 0.000 0.908 13 R CA 0.374 56.366 56.100 -0.180 0.000 1.023 13 R CB -0.167 30.065 30.300 -0.113 0.000 1.338 13 R HN 0.469 nan 8.270 nan 0.000 0.575 14 C N -0.219 118.722 119.300 -0.598 0.000 3.294 14 C HA 0.220 4.703 4.460 0.038 0.000 0.441 14 C C 2.192 176.702 174.990 -0.800 0.000 1.364 14 C CA -0.487 58.042 59.018 -0.814 0.000 2.059 14 C CB -0.595 26.352 27.740 -1.323 0.000 2.925 14 C HN 0.270 nan 8.230 nan 0.000 0.633 15 L N 1.869 122.617 121.223 -0.791 0.000 2.189 15 L HA -0.187 4.176 4.340 0.038 0.000 0.214 15 L C 2.509 179.304 176.870 -0.126 0.000 1.097 15 L CA 1.922 56.585 54.840 -0.294 0.000 0.764 15 L CB -0.737 41.275 42.059 -0.079 0.000 0.900 15 L HN 0.436 nan 8.230 nan 0.000 0.436 16 Q N -1.292 118.413 119.800 -0.157 0.000 2.181 16 Q HA -0.215 4.148 4.340 0.038 0.000 0.205 16 Q C 1.362 177.310 176.000 -0.088 0.000 0.980 16 Q CA 2.022 57.769 55.803 -0.093 0.000 0.862 16 Q CB -0.017 28.665 28.738 -0.092 0.000 0.905 16 Q HN 0.708 nan 8.270 nan 0.000 0.429 17 C N -0.211 119.012 119.300 -0.129 0.000 3.491 17 C HA 0.401 4.884 4.460 0.038 0.000 0.298 17 C C -0.172 174.630 174.990 -0.313 0.000 1.424 17 C CA -0.653 58.242 59.018 -0.204 0.000 1.772 17 C CB -0.367 27.205 27.740 -0.280 0.000 2.447 17 C HN 0.377 nan 8.230 nan 0.000 0.670 18 H N -0.019 119.033 119.070 -0.030 0.000 3.037 18 H HA 0.440 5.019 4.556 0.039 0.000 0.355 18 H C -0.675 174.791 175.328 0.230 0.000 1.263 18 H CA 0.109 56.208 56.048 0.084 0.000 1.129 18 H CB 1.998 31.829 29.762 0.115 0.000 1.861 18 H HN 0.207 nan 8.280 nan 0.000 0.546 19 T N -1.646 113.134 114.554 0.376 0.000 2.908 19 T HA 0.416 4.790 4.350 0.038 0.000 0.290 19 T C 0.910 175.740 174.700 0.216 0.000 1.034 19 T CA -0.449 61.822 62.100 0.286 0.000 1.010 19 T CB 1.730 70.694 68.868 0.160 0.000 1.068 19 T HN 0.414 nan 8.240 nan 0.000 0.481 20 V N -1.805 118.162 119.914 0.089 0.000 3.635 20 V HA 0.331 4.474 4.120 0.038 0.000 0.266 20 V C 0.221 176.365 176.094 0.083 0.000 1.316 20 V CA -0.172 62.107 62.300 -0.034 0.000 1.060 20 V CB -0.725 30.900 31.823 -0.331 0.000 0.820 20 V HN 0.864 nan 8.190 nan 0.000 0.447 21 E N 2.428 122.676 120.200 0.079 0.000 2.398 21 E HA 0.295 4.668 4.350 0.038 0.000 0.263 21 E C -0.103 176.473 176.600 -0.039 0.000 1.046 21 E CA -0.254 56.182 56.400 0.060 0.000 0.908 21 E CB 0.392 30.096 29.700 0.007 0.000 0.963 21 E HN 0.465 nan 8.360 nan 0.000 0.431 22 K N 1.599 121.794 120.400 -0.342 0.000 2.412 22 K HA 0.265 4.608 4.320 0.038 0.000 0.284 22 K C 0.846 177.284 176.600 -0.270 0.000 1.046 22 K CA 0.860 56.725 56.287 -0.704 0.000 0.999 22 K CB -0.037 31.869 32.500 -0.989 0.000 0.941 22 K HN 0.691 nan 8.250 nan 0.000 0.474 23 G N 2.373 111.066 108.800 -0.178 0.000 2.195 23 G HA2 -0.218 3.765 3.960 0.038 0.000 0.246 23 G HA3 -0.218 3.765 3.960 0.038 0.000 0.246 23 G C 0.435 175.287 174.900 -0.079 0.000 0.984 23 G CA -0.154 44.880 45.100 -0.110 0.000 0.633 23 G HN 1.019 nan 8.290 nan 0.000 0.525 24 G N 1.079 109.841 108.800 -0.063 0.000 2.467 24 G HA2 0.621 4.604 3.960 0.038 0.000 0.257 24 G HA3 0.621 4.604 3.960 0.038 0.000 0.257 24 G C -1.603 173.268 174.900 -0.047 0.000 1.227 24 G CA -0.228 44.859 45.100 -0.021 0.000 0.835 24 G HN 0.340 nan 8.290 nan 0.000 0.556 25 P HA 0.246 nan 4.420 nan 0.000 0.280 25 P C -0.756 176.539 177.300 -0.009 0.000 1.272 25 P CA -0.595 62.450 63.100 -0.091 0.000 0.819 25 P CB 1.278 32.953 31.700 -0.042 0.000 1.122 26 H N 0.366 119.461 119.070 0.042 0.000 2.562 26 H HA 0.380 4.959 4.556 0.039 0.000 0.352 26 H C 0.787 176.140 175.328 0.041 0.000 1.125 26 H CA 0.151 56.222 56.048 0.039 0.000 1.379 26 H CB 1.012 30.845 29.762 0.119 0.000 1.464 26 H HN 0.389 nan 8.280 nan 0.000 0.563 27 K N 0.525 121.010 120.400 0.141 0.000 1.757 27 K HA 0.235 4.578 4.320 0.038 0.000 0.294 27 K C 1.527 178.159 176.600 0.055 0.000 0.907 27 K CA -0.665 55.661 56.287 0.065 0.000 0.665 27 K CB 0.276 32.786 32.500 0.016 0.000 3.156 27 K HN 0.071 nan 8.250 nan 0.000 1.117 28 V N 1.692 121.594 119.914 -0.020 0.000 2.282 28 V HA -0.188 3.955 4.120 0.038 0.000 0.249 28 V C 1.264 177.362 176.094 0.008 0.000 1.057 28 V CA 2.126 64.418 62.300 -0.013 0.000 1.032 28 V CB -0.747 31.040 31.823 -0.061 0.000 0.645 28 V HN 0.714 nan 8.190 nan 0.000 0.447 29 G N 0.158 108.787 108.800 -0.284 0.000 2.462 29 G HA2 0.559 4.542 3.960 0.038 0.000 0.319 29 G HA3 0.559 4.542 3.960 0.038 0.000 0.319 29 G C -2.889 171.698 174.900 -0.521 0.000 1.171 29 G CA -1.085 43.630 45.100 -0.642 0.000 0.920 29 G HN 0.247 nan 8.290 nan 0.000 0.499 30 P HA 0.097 nan 4.420 nan 0.000 0.281 30 P C -0.153 177.191 177.300 0.073 0.000 1.249 30 P CA -0.826 61.851 63.100 -0.706 0.000 0.810 30 P CB 0.958 31.970 31.700 -1.147 0.000 1.008 31 N N 1.991 120.963 118.700 0.454 0.000 2.441 31 N HA -0.006 4.757 4.740 0.038 0.000 0.251 31 N C 0.272 175.895 175.510 0.187 0.000 1.242 31 N CA 0.104 53.335 53.050 0.301 0.000 0.898 31 N CB 0.325 38.943 38.487 0.219 0.000 1.100 31 N HN 0.346 nan 8.380 nan 0.000 0.443 32 L N 1.898 123.191 121.223 0.117 0.000 2.700 32 L HA 0.101 4.464 4.340 0.038 0.000 0.234 32 L C 0.528 177.377 176.870 -0.035 0.000 1.156 32 L CA -0.355 54.470 54.840 -0.025 0.000 0.946 32 L CB -0.654 41.321 42.059 -0.140 0.000 1.216 32 L HN 0.611 nan 8.230 nan 0.000 0.493 33 H N 0.448 119.500 119.070 -0.030 0.000 2.964 33 H HA 0.229 4.808 4.556 0.040 0.000 0.328 33 H C 1.273 176.593 175.328 -0.013 0.000 1.030 33 H CA 1.051 57.078 56.048 -0.035 0.000 1.445 33 H CB 0.713 30.464 29.762 -0.018 0.000 1.449 33 H HN 0.277 nan 8.280 nan 0.000 0.581 34 G N 4.300 112.943 108.800 -0.261 0.000 2.179 34 G HA2 -0.355 3.629 3.960 0.038 0.000 0.257 34 G HA3 -0.355 3.629 3.960 0.038 0.000 0.257 34 G C 1.127 176.002 174.900 -0.042 0.000 1.010 34 G CA 0.590 45.630 45.100 -0.100 0.000 0.736 34 G HN 0.679 nan 8.290 nan 0.000 0.513 35 I N -0.347 120.147 120.570 -0.127 0.000 2.361 35 I HA 0.191 4.384 4.170 0.038 0.000 0.251 35 I C 1.299 177.329 176.117 -0.145 0.000 1.133 35 I CA 0.559 61.752 61.300 -0.179 0.000 1.413 35 I CB -0.164 37.576 38.000 -0.433 0.000 1.073 35 I HN 0.206 nan 8.210 nan 0.000 0.424 36 F N 0.685 120.610 119.950 -0.043 0.000 2.459 36 F HA 0.430 4.977 4.527 0.034 0.000 0.346 36 F C 1.711 177.505 175.800 -0.010 0.000 1.128 36 F CA 0.615 58.608 58.000 -0.012 0.000 1.268 36 F CB 0.314 39.270 39.000 -0.074 0.000 1.161 36 F HN 0.155 nan 8.300 nan 0.000 0.583 37 G N 1.551 110.464 108.800 0.189 0.000 2.396 37 G HA2 -0.337 3.646 3.960 0.038 0.000 0.242 37 G HA3 -0.337 3.646 3.960 0.038 0.000 0.242 37 G C 0.675 175.550 174.900 -0.040 0.000 1.069 37 G CA 0.101 45.226 45.100 0.042 0.000 0.633 37 G HN 0.655 nan 8.290 nan 0.000 0.517 38 R N 0.981 121.500 120.500 0.032 0.000 2.539 38 R HA 0.522 4.885 4.340 0.038 0.000 0.275 38 R C 0.062 176.349 176.300 -0.022 0.000 1.077 38 R CA -0.276 55.847 56.100 0.038 0.000 1.097 38 R CB 0.152 30.526 30.300 0.123 0.000 1.018 38 R HN 0.578 nan 8.270 nan 0.000 0.483 39 H N -0.094 118.955 119.070 -0.034 0.000 2.483 39 H HA 0.155 4.733 4.556 0.036 0.000 0.338 39 H C 0.052 175.273 175.328 -0.178 0.000 1.152 39 H CA -0.191 55.734 56.048 -0.205 0.000 1.264 39 H CB 1.477 31.127 29.762 -0.188 0.000 1.510 39 H HN 0.689 nan 8.280 nan 0.000 0.530 40 S N 1.219 116.783 115.700 -0.226 0.000 2.566 40 S HA 0.201 4.694 4.470 0.038 0.000 0.280 40 S C 1.289 175.703 174.600 -0.310 0.000 1.343 40 S CA -0.092 58.033 58.200 -0.125 0.000 1.036 40 S CB 0.214 63.277 63.200 -0.228 0.000 0.866 40 S HN 1.239 nan 8.310 nan 0.000 0.526 41 G N 1.633 109.973 108.800 -0.767 0.000 2.246 41 G HA2 -0.203 3.780 3.960 0.038 0.000 0.273 41 G HA3 -0.203 3.780 3.960 0.038 0.000 0.273 41 G C 0.262 174.827 174.900 -0.558 0.000 1.055 41 G CA 0.426 44.631 45.100 -1.492 0.000 0.851 41 G HN 0.773 nan 8.290 nan 0.000 0.500 42 Q N -1.347 118.363 119.800 -0.151 0.000 2.149 42 Q HA 0.470 4.833 4.340 0.038 0.000 0.221 42 Q C 1.019 177.154 176.000 0.224 0.000 0.807 42 Q CA 0.458 56.308 55.803 0.078 0.000 1.000 42 Q CB 1.320 30.090 28.738 0.053 0.000 1.157 42 Q HN 0.909 nan 8.270 nan 0.000 0.487 43 A N 1.564 124.621 122.820 0.395 0.000 2.363 43 A HA 0.247 4.590 4.320 0.038 0.000 0.270 43 A C 0.056 177.853 177.584 0.355 0.000 1.121 43 A CA -0.183 52.061 52.037 0.345 0.000 0.800 43 A CB 0.384 19.545 19.000 0.268 0.000 1.052 43 A HN 0.117 nan 8.150 nan 0.000 0.493 44 E N 0.835 121.226 120.200 0.318 0.000 2.338 44 E HA 0.412 4.785 4.350 0.038 0.000 0.272 44 E C 0.951 177.777 176.600 0.376 0.000 1.029 44 E CA 0.567 57.134 56.400 0.278 0.000 0.872 44 E CB 0.710 30.525 29.700 0.191 0.000 1.015 44 E HN 1.260 nan 8.360 nan 0.000 0.417 45 G N 2.369 111.320 108.800 0.252 0.000 2.148 45 G HA2 -0.320 3.663 3.960 0.038 0.000 0.254 45 G HA3 -0.320 3.663 3.960 0.038 0.000 0.254 45 G C -0.537 174.518 174.900 0.258 0.000 0.981 45 G CA 0.305 45.545 45.100 0.233 0.000 0.670 45 G HN 0.533 nan 8.290 nan 0.000 0.528 46 Y N 0.989 121.290 120.300 0.001 0.000 2.364 46 Y HA 0.633 5.206 4.550 0.038 0.000 0.340 46 Y C 0.189 175.953 175.900 -0.226 0.000 0.975 46 Y CA -0.729 57.196 58.100 -0.291 0.000 1.089 46 Y CB 2.117 40.068 38.460 -0.848 0.000 1.192 46 Y HN 0.307 nan 8.280 nan 0.000 0.454 47 S N 6.568 121.695 115.700 -0.956 0.000 2.434 47 S HA 0.430 4.923 4.470 0.038 0.000 0.318 47 S C -1.438 172.764 174.600 -0.663 0.000 1.062 47 S CA -0.327 57.529 58.200 -0.573 0.000 1.116 47 S CB -0.567 62.413 63.200 -0.367 0.000 0.977 47 S HN 0.550 nan 8.310 nan 0.000 0.480 48 Y N 2.620 122.877 120.300 -0.073 0.000 2.320 48 Y HA 0.356 4.929 4.550 0.040 0.000 0.324 48 Y C 1.646 177.580 175.900 0.057 0.000 1.190 48 Y CA -0.595 57.592 58.100 0.145 0.000 1.215 48 Y CB 0.823 39.418 38.460 0.224 0.000 1.221 48 Y HN 0.711 nan 8.280 nan 0.000 0.486 49 T N -2.198 112.508 114.554 0.253 0.000 2.649 49 T HA -0.073 4.300 4.350 0.038 0.000 0.337 49 T C 0.635 175.409 174.700 0.124 0.000 1.070 49 T CA -0.089 62.100 62.100 0.148 0.000 1.052 49 T CB 0.483 69.434 68.868 0.137 0.000 0.994 49 T HN 0.624 nan 8.240 nan 0.000 0.544 50 D N 0.411 120.855 120.400 0.073 0.000 2.194 50 D HA 0.096 4.759 4.640 0.038 0.000 0.204 50 D C 2.375 178.693 176.300 0.030 0.000 0.964 50 D CA 1.378 55.403 54.000 0.041 0.000 0.846 50 D CB -0.828 39.986 40.800 0.023 0.000 0.962 50 D HN 0.713 nan 8.370 nan 0.000 0.490 51 A N 1.347 124.196 122.820 0.050 0.000 1.865 51 A HA -0.252 4.091 4.320 0.038 0.000 0.217 51 A C 2.057 179.658 177.584 0.028 0.000 1.191 51 A CA 1.803 53.865 52.037 0.041 0.000 0.623 51 A CB -0.777 18.266 19.000 0.072 0.000 0.826 51 A HN 0.223 nan 8.150 nan 0.000 0.444 52 N N 0.315 119.061 118.700 0.078 0.000 2.058 52 N HA -0.163 4.600 4.740 0.038 0.000 0.191 52 N C 1.739 177.201 175.510 -0.080 0.000 1.037 52 N CA 1.926 55.004 53.050 0.048 0.000 0.848 52 N CB -0.326 38.272 38.487 0.184 0.000 1.021 52 N HN 0.356 nan 8.380 nan 0.000 0.422 53 I N 1.858 122.382 120.570 -0.077 0.000 2.074 53 I HA -0.296 3.897 4.170 0.038 0.000 0.238 53 I C 2.017 178.058 176.117 -0.126 0.000 1.037 53 I CA 1.575 62.801 61.300 -0.123 0.000 1.301 53 I CB -1.038 36.932 38.000 -0.050 0.000 1.016 53 I HN 0.267 nan 8.210 nan 0.000 0.400 54 K N 0.468 120.815 120.400 -0.090 0.000 2.486 54 K HA -0.133 4.210 4.320 0.038 0.000 0.194 54 K C 1.874 178.402 176.600 -0.119 0.000 1.033 54 K CA 0.388 56.618 56.287 -0.094 0.000 1.004 54 K CB -0.049 32.412 32.500 -0.064 0.000 0.798 54 K HN 0.196 nan 8.250 nan 0.000 0.495 55 K N 1.712 122.029 120.400 -0.138 0.000 2.155 55 K HA -0.067 4.276 4.320 0.038 0.000 0.203 55 K C 0.566 177.041 176.600 -0.207 0.000 1.052 55 K CA 0.534 56.714 56.287 -0.178 0.000 0.948 55 K CB -0.182 32.197 32.500 -0.202 0.000 0.728 55 K HN 0.151 nan 8.250 nan 0.000 0.448 56 N N 0.348 118.917 118.700 -0.218 0.000 2.707 56 N HA -0.169 4.594 4.740 0.038 0.000 0.253 56 N C -1.229 174.171 175.510 -0.182 0.000 0.998 56 N CA 0.144 53.056 53.050 -0.230 0.000 0.751 56 N CB -0.556 37.777 38.487 -0.256 0.000 0.920 56 N HN -0.037 nan 8.380 nan 0.000 0.539 57 V N 1.530 121.236 119.914 -0.348 0.000 2.637 57 V HA 0.089 4.232 4.120 0.038 0.000 0.296 57 V C 0.892 176.651 176.094 -0.558 0.000 1.046 57 V CA -0.135 61.859 62.300 -0.510 0.000 1.066 57 V CB 1.583 32.813 31.823 -0.989 0.000 0.968 57 V HN 0.226 nan 8.190 nan 0.000 0.483 58 L N 5.982 126.978 121.223 -0.378 0.000 2.260 58 L HA 0.407 4.770 4.340 0.038 0.000 0.289 58 L C -0.761 175.942 176.870 -0.277 0.000 1.057 58 L CA -0.142 54.428 54.840 -0.449 0.000 0.811 58 L CB 0.631 42.458 42.059 -0.388 0.000 1.184 58 L HN 0.763 nan 8.230 nan 0.000 0.429 59 W N 5.624 126.845 121.300 -0.132 0.000 2.388 59 W HA 0.305 4.988 4.660 0.038 0.000 0.308 59 W C 0.081 176.645 176.519 0.074 0.000 1.263 59 W CA -0.599 56.691 57.345 -0.091 0.000 1.286 59 W CB 0.729 30.044 29.460 -0.243 0.000 1.294 59 W HN 0.581 nan 8.180 nan 0.000 0.493 60 D N -0.133 120.527 120.400 0.432 0.000 2.645 60 D HA 0.163 4.826 4.640 0.038 0.000 0.228 60 D C 0.664 177.172 176.300 0.348 0.000 1.148 60 D CA -0.827 53.378 54.000 0.342 0.000 0.860 60 D CB 1.068 41.942 40.800 0.123 0.000 1.548 60 D HN 0.517 nan 8.370 nan 0.000 0.460 61 E N 1.026 121.248 120.200 0.037 0.000 2.171 61 E HA -0.297 4.076 4.350 0.038 0.000 0.197 61 E C 0.946 177.467 176.600 -0.132 0.000 0.997 61 E CA 1.152 57.428 56.400 -0.208 0.000 0.810 61 E CB -0.377 28.845 29.700 -0.796 0.000 0.738 61 E HN 0.328 nan 8.360 nan 0.000 0.467 62 N N 0.592 119.282 118.700 -0.016 0.000 2.188 62 N HA -0.111 4.652 4.740 0.038 0.000 0.184 62 N C 1.481 177.042 175.510 0.085 0.000 1.018 62 N CA 1.013 54.099 53.050 0.059 0.000 0.858 62 N CB -0.381 38.151 38.487 0.075 0.000 0.989 62 N HN 0.187 nan 8.380 nan 0.000 0.426 63 N N 0.720 119.494 118.700 0.124 0.000 2.135 63 N HA -0.066 4.697 4.740 0.038 0.000 0.186 63 N C 1.563 177.187 175.510 0.190 0.000 1.027 63 N CA 0.606 53.751 53.050 0.158 0.000 0.849 63 N CB -0.222 38.396 38.487 0.219 0.000 1.002 63 N HN 0.112 nan 8.380 nan 0.000 0.425 64 M N 0.081 119.839 119.600 0.263 0.000 2.446 64 M HA 0.023 4.527 4.480 0.038 0.000 0.263 64 M C 1.921 178.292 176.300 0.117 0.000 1.066 64 M CA 0.972 56.380 55.300 0.180 0.000 1.087 64 M CB -0.336 32.341 32.600 0.127 0.000 1.406 64 M HN -0.055 nan 8.290 nan 0.000 0.459 65 S N -0.475 115.276 115.700 0.084 0.000 2.388 65 S HA -0.055 4.438 4.470 0.038 0.000 0.223 65 S C 1.869 176.497 174.600 0.047 0.000 1.034 65 S CA 1.018 59.267 58.200 0.082 0.000 0.963 65 S CB -0.179 63.084 63.200 0.107 0.000 0.827 65 S HN 0.640 nan 8.310 nan 0.000 0.481 66 E N -0.513 119.662 120.200 -0.041 0.000 2.051 66 E HA -0.182 4.191 4.350 0.038 0.000 0.192 66 E C 1.858 178.346 176.600 -0.186 0.000 0.991 66 E CA 1.251 57.568 56.400 -0.138 0.000 0.799 66 E CB -0.290 29.254 29.700 -0.260 0.000 0.748 66 E HN 0.608 nan 8.360 nan 0.000 0.449 67 Y N 1.345 121.347 120.300 -0.497 0.000 2.114 67 Y HA -0.217 4.353 4.550 0.034 0.000 0.282 67 Y C 1.989 177.928 175.900 0.065 0.000 1.165 67 Y CA 1.524 59.500 58.100 -0.207 0.000 1.148 67 Y CB -0.421 38.042 38.460 0.004 0.000 0.972 67 Y HN 0.038 nan 8.280 nan 0.000 0.504 68 L N -0.583 120.662 121.223 0.037 0.000 2.353 68 L HA -0.208 4.155 4.340 0.038 0.000 0.220 68 L C 2.046 179.030 176.870 0.189 0.000 1.133 68 L CA 1.560 56.485 54.840 0.143 0.000 0.798 68 L CB -0.778 41.434 42.059 0.256 0.000 0.922 68 L HN 0.316 nan 8.230 nan 0.000 0.445 69 T N -1.991 112.620 114.554 0.095 0.000 2.851 69 T HA -0.070 4.304 4.350 0.038 0.000 0.262 69 T C 1.030 175.718 174.700 -0.020 0.000 1.043 69 T CA 0.662 62.803 62.100 0.068 0.000 1.140 69 T CB -0.021 68.892 68.868 0.075 0.000 0.872 69 T HN 0.148 nan 8.240 nan 0.000 0.446 70 N N 1.423 120.121 118.700 -0.004 0.000 2.969 70 N HA 0.256 5.019 4.740 0.038 0.000 0.230 70 N C -3.362 172.197 175.510 0.083 0.000 1.397 70 N CA -1.085 51.957 53.050 -0.012 0.000 0.762 70 N CB 1.650 40.149 38.487 0.019 0.000 1.495 70 N HN -0.023 nan 8.380 nan 0.000 0.583 74 Y N 1.680 122.081 120.300 0.167 0.000 2.263 74 Y HA 0.377 4.939 4.550 0.021 0.000 0.292 74 Y C 0.128 176.150 175.900 0.203 0.000 1.130 74 Y CA 1.612 59.846 58.100 0.223 0.000 1.179 74 Y CB 0.550 39.229 38.460 0.366 0.000 0.998 74 Y HN 0.059 nan 8.280 nan 0.000 0.532 75 I N 1.900 122.595 120.570 0.208 0.000 2.649 75 I HA 0.275 4.468 4.170 0.038 0.000 0.275 75 I C -2.773 173.421 176.117 0.128 0.000 1.153 75 I CA -2.016 59.349 61.300 0.108 0.000 1.069 75 I CB 1.230 39.339 38.000 0.181 0.000 1.227 75 I HN -0.133 nan 8.210 nan 0.000 0.505 76 P HA 0.179 nan 4.420 nan 0.000 0.267 76 P C 1.062 178.398 177.300 0.059 0.000 1.205 76 P CA 0.795 63.930 63.100 0.059 0.000 0.765 76 P CB 0.890 32.608 31.700 0.029 0.000 0.828 77 G N 1.418 110.260 108.800 0.071 0.000 2.213 77 G HA2 -0.227 3.756 3.960 0.038 0.000 0.226 77 G HA3 -0.227 3.756 3.960 0.038 0.000 0.226 77 G C 0.497 175.455 174.900 0.098 0.000 0.992 77 G CA 0.117 45.258 45.100 0.069 0.000 0.632 77 G HN 0.775 nan 8.290 nan 0.000 0.511 78 T N 1.125 115.761 114.554 0.136 0.000 2.940 78 T HA 0.417 4.790 4.350 0.038 0.000 0.309 78 T C 1.698 176.497 174.700 0.165 0.000 1.056 78 T CA 1.054 63.267 62.100 0.188 0.000 1.137 78 T CB 0.498 69.533 68.868 0.279 0.000 0.976 78 T HN 0.602 nan 8.240 nan 0.000 0.547 79 K N 4.252 124.752 120.400 0.167 0.000 2.404 79 K HA 0.184 4.527 4.320 0.038 0.000 0.194 79 K C 0.928 177.613 176.600 0.142 0.000 1.023 79 K CA -0.201 56.164 56.287 0.130 0.000 1.094 79 K CB -0.021 32.544 32.500 0.107 0.000 0.841 79 K HN 0.547 nan 8.250 nan 0.000 0.523 80 M N 2.342 122.061 119.600 0.198 0.000 2.303 80 M HA 0.034 4.538 4.480 0.038 0.000 0.350 80 M C -0.289 176.101 176.300 0.148 0.000 1.518 80 M CA 0.191 55.611 55.300 0.201 0.000 1.070 80 M CB 0.636 33.410 32.600 0.291 0.000 1.910 80 M HN 0.305 nan 8.290 nan 0.000 0.458 81 A N 6.790 129.682 122.820 0.120 0.000 3.215 81 A HA 0.351 4.694 4.320 0.038 0.000 0.269 81 A C -1.000 176.661 177.584 0.129 0.000 1.517 81 A CA -0.391 51.698 52.037 0.087 0.000 1.221 81 A CB -0.566 18.465 19.000 0.053 0.000 1.160 81 A HN 0.761 nan 8.150 nan 0.000 0.620 82 F N 0.151 120.065 119.950 -0.059 0.000 2.539 82 F HA 0.570 5.119 4.527 0.036 0.000 0.318 82 F C 0.865 176.585 175.800 -0.133 0.000 1.135 82 F CA -0.627 57.303 58.000 -0.116 0.000 0.915 82 F CB 1.537 40.456 39.000 -0.136 0.000 1.176 82 F HN 0.135 nan 8.300 nan 0.000 0.440 83 G N 2.844 111.156 108.800 -0.813 0.000 2.598 83 G HA2 0.374 4.357 3.960 0.038 0.000 0.215 83 G HA3 0.374 4.357 3.960 0.038 0.000 0.215 83 G C 0.651 175.009 174.900 -0.904 0.000 1.131 83 G CA 0.442 45.133 45.100 -0.682 0.000 0.785 83 G HN 1.591 nan 8.290 nan 0.000 0.539 84 G N -1.439 106.253 108.800 -1.846 0.000 2.707 84 G HA2 -0.021 3.962 3.960 0.038 0.000 0.686 84 G HA3 -0.021 3.962 3.960 0.038 0.000 0.686 84 G C -0.828 173.653 174.900 -0.698 0.000 1.315 84 G CA -0.876 43.561 45.100 -1.104 0.000 0.832 84 G HN 0.290 nan 8.290 nan 0.000 0.573 85 F N 1.666 121.595 119.950 -0.035 0.000 2.308 85 F HA 0.492 5.040 4.527 0.036 0.000 0.370 85 F C 1.543 177.356 175.800 0.022 0.000 1.100 85 F CA -0.983 57.060 58.000 0.071 0.000 1.108 85 F CB 1.815 40.915 39.000 0.166 0.000 1.293 85 F HN 0.324 nan 8.300 nan 0.000 0.478 86 K N 1.794 122.294 120.400 0.167 0.000 2.305 86 K HA 0.048 4.391 4.320 0.038 0.000 0.199 86 K C 0.253 176.923 176.600 0.117 0.000 1.047 86 K CA 0.434 56.782 56.287 0.103 0.000 0.976 86 K CB 0.030 32.555 32.500 0.042 0.000 0.765 86 K HN 0.426 nan 8.250 nan 0.000 0.474 87 K N 1.964 122.459 120.400 0.158 0.000 2.262 87 K HA 0.085 4.428 4.320 0.038 0.000 0.282 87 K C 0.906 177.559 176.600 0.088 0.000 1.066 87 K CA -0.133 56.219 56.287 0.108 0.000 0.901 87 K CB 1.443 34.005 32.500 0.103 0.000 1.089 87 K HN 0.056 nan 8.250 nan 0.000 0.476 88 E N 4.104 124.340 120.200 0.061 0.000 2.160 88 E HA -0.250 4.123 4.350 0.038 0.000 0.195 88 E C 1.067 177.676 176.600 0.016 0.000 0.991 88 E CA 1.537 57.966 56.400 0.048 0.000 0.810 88 E CB 0.285 30.011 29.700 0.043 0.000 0.742 88 E HN 0.542 nan 8.360 nan 0.000 0.466 89 K N 0.017 120.416 120.400 -0.001 0.000 2.148 89 K HA -0.124 4.219 4.320 0.038 0.000 0.204 89 K C 1.582 178.142 176.600 -0.068 0.000 1.050 89 K CA 1.386 57.656 56.287 -0.028 0.000 0.942 89 K CB -0.009 32.477 32.500 -0.023 0.000 0.724 89 K HN -0.013 nan 8.250 nan 0.000 0.446 90 D N 1.569 121.906 120.400 -0.105 0.000 2.084 90 D HA -0.088 4.575 4.640 0.038 0.000 0.196 90 D C 2.137 178.154 176.300 -0.472 0.000 0.985 90 D CA 1.133 54.943 54.000 -0.317 0.000 0.826 90 D CB -0.080 40.550 40.800 -0.283 0.000 0.978 90 D HN 0.260 nan 8.370 nan 0.000 0.456 91 R N 0.568 120.897 120.500 -0.285 0.000 2.081 91 R HA -0.076 4.287 4.340 0.038 0.000 0.235 91 R C 2.010 178.328 176.300 0.030 0.000 1.131 91 R CA 0.837 56.857 56.100 -0.134 0.000 0.960 91 R CB -0.258 30.069 30.300 0.046 0.000 0.856 91 R HN 0.168 nan 8.270 nan 0.000 0.436 92 N N 1.036 119.788 118.700 0.087 0.000 2.025 92 N HA -0.165 4.598 4.740 0.038 0.000 0.194 92 N C 1.346 176.965 175.510 0.182 0.000 1.044 92 N CA 1.559 54.740 53.050 0.218 0.000 0.851 92 N CB -0.566 37.921 38.487 0.001 0.000 1.036 92 N HN 0.161 nan 8.380 nan 0.000 0.422 93 D N 0.608 121.027 120.400 0.032 0.000 2.104 93 D HA -0.127 4.536 4.640 0.038 0.000 0.194 93 D C 2.092 178.416 176.300 0.040 0.000 0.994 93 D CA 0.546 54.555 54.000 0.015 0.000 0.830 93 D CB -0.485 40.291 40.800 -0.039 0.000 0.959 93 D HN 0.136 nan 8.370 nan 0.000 0.452 94 L N 0.645 121.844 121.223 -0.041 0.000 2.093 94 L HA -0.046 4.318 4.340 0.038 0.000 0.208 94 L C 2.099 179.049 176.870 0.133 0.000 1.085 94 L CA 1.116 55.982 54.840 0.044 0.000 0.755 94 L CB -0.187 41.821 42.059 -0.085 0.000 0.904 94 L HN 0.011 nan 8.230 nan 0.000 0.435 95 I N -1.201 119.433 120.570 0.106 0.000 2.493 95 I HA -0.247 3.946 4.170 0.038 0.000 0.254 95 I C 2.090 178.232 176.117 0.041 0.000 1.160 95 I CA 1.316 62.651 61.300 0.057 0.000 1.445 95 I CB -0.856 37.069 38.000 -0.124 0.000 1.086 95 I HN 0.272 nan 8.210 nan 0.000 0.433 96 T N 0.290 114.947 114.554 0.173 0.000 2.708 96 T HA -0.242 4.131 4.350 0.038 0.000 0.266 96 T C 1.801 176.549 174.700 0.080 0.000 1.037 96 T CA 1.541 63.735 62.100 0.157 0.000 1.146 96 T CB -0.478 68.495 68.868 0.174 0.000 0.865 96 T HN 0.357 nan 8.240 nan 0.000 0.435 97 Y N 1.694 121.996 120.300 0.002 0.000 2.114 97 Y HA -0.047 4.525 4.550 0.037 0.000 0.284 97 Y C 2.096 177.958 175.900 -0.063 0.000 1.143 97 Y CA 0.998 59.078 58.100 -0.034 0.000 1.135 97 Y CB -0.625 37.816 38.460 -0.031 0.000 0.980 97 Y HN 0.091 nan 8.280 nan 0.000 0.499 98 L N 0.212 121.367 121.223 -0.113 0.000 2.012 98 L HA -0.273 4.090 4.340 0.038 0.000 0.210 98 L C 2.596 179.411 176.870 -0.091 0.000 1.073 98 L CA 1.739 56.475 54.840 -0.174 0.000 0.748 98 L CB -0.551 41.547 42.059 0.065 0.000 0.891 98 L HN 0.220 nan 8.230 nan 0.000 0.431 99 K N -0.101 120.260 120.400 -0.064 0.000 2.103 99 K HA -0.187 4.156 4.320 0.038 0.000 0.207 99 K C 2.050 178.525 176.600 -0.208 0.000 1.048 99 K CA 1.174 57.310 56.287 -0.251 0.000 0.930 99 K CB 0.008 32.222 32.500 -0.477 0.000 0.716 99 K HN 0.322 nan 8.250 nan 0.000 0.444 100 K N -0.204 120.066 120.400 -0.217 0.000 2.098 100 K HA 0.035 4.378 4.320 0.038 0.000 0.203 100 K C 2.160 178.596 176.600 -0.272 0.000 1.051 100 K CA 0.896 57.060 56.287 -0.204 0.000 0.957 100 K CB -0.160 32.251 32.500 -0.148 0.000 0.738 100 K HN 0.051 nan 8.250 nan 0.000 0.447 101 A N 1.711 124.247 122.820 -0.472 0.000 1.929 101 A HA -0.100 4.243 4.320 0.038 0.000 0.216 101 A C 2.136 179.511 177.584 -0.347 0.000 1.176 101 A CA 2.020 53.758 52.037 -0.499 0.000 0.628 101 A CB -0.792 17.610 19.000 -0.997 0.000 0.816 101 A HN 0.453 nan 8.150 nan 0.000 0.444 102 T N -2.634 111.702 114.554 -0.364 0.000 3.169 102 T HA 0.157 4.530 4.350 0.038 0.000 0.250 102 T C 0.501 174.810 174.700 -0.651 0.000 1.111 102 T CA 0.019 61.851 62.100 -0.447 0.000 1.010 102 T CB 0.015 68.698 68.868 -0.309 0.000 0.984 102 T HN 0.253 nan 8.240 nan 0.000 0.537 103 E N 0.000 119.972 120.200 -0.381 0.000 2.725 103 E HA 0.000 4.373 4.350 0.038 0.000 0.291 103 E CA 0.000 56.250 56.400 -0.249 0.000 0.976 103 E CB 0.000 29.626 29.700 -0.124 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440