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 2h3n_1_C DATA FIRST_RESID 1 DATA SEQUENCE QPVLHQPPAM SSALGTTIRL TcTLRNDHDI GVYSVYWYQQ RPGHPPRFLL DATA SEQUENCE RYFSQSDKSQ GPQVPPRFSG SKDVARNRGY LSISELQPED EAMYYcAMG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.026 176.000 0.044 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 P HA -0.132 nan 4.420 nan 0.000 0.271 2 P C 1.070 178.385 177.300 0.024 0.000 1.212 2 P CA 0.894 64.012 63.100 0.030 0.000 0.788 2 P CB 0.416 32.129 31.700 0.023 0.000 0.865 3 V N -0.759 119.147 119.914 -0.013 0.000 2.233 3 V HA -0.216 3.904 4.120 0.000 0.000 0.252 3 V C 0.843 176.903 176.094 -0.057 0.000 1.063 3 V CA 1.633 63.893 62.300 -0.066 0.000 1.032 3 V CB -1.428 30.296 31.823 -0.164 0.000 0.645 3 V HN 0.246 nan 8.190 nan 0.000 0.446 4 L N 1.053 122.249 121.223 -0.045 0.000 2.334 4 L HA 0.607 4.947 4.340 0.000 0.000 0.276 4 L C -0.321 176.581 176.870 0.052 0.000 1.014 4 L CA -0.489 54.338 54.840 -0.021 0.000 0.815 4 L CB 1.644 43.659 42.059 -0.073 0.000 1.268 4 L HN 0.429 nan 8.230 nan 0.000 0.428 5 H N 3.393 122.457 119.070 -0.009 0.000 2.600 5 H HA 0.515 5.071 4.556 0.000 0.000 0.357 5 H C -1.639 173.715 175.328 0.043 0.000 1.106 5 H CA -0.503 55.556 56.048 0.019 0.000 1.193 5 H CB 2.158 31.932 29.762 0.021 0.000 1.594 5 H HN 0.642 nan 8.280 nan 0.000 0.526 6 Q N 4.423 123.818 119.800 -0.674 0.000 2.315 6 Q HA 0.322 4.663 4.340 0.000 0.000 0.273 6 Q C -2.692 173.044 176.000 -0.440 0.000 1.053 6 Q CA -2.018 53.583 55.803 -0.338 0.000 0.817 6 Q CB 3.009 31.703 28.738 -0.075 0.000 1.326 6 Q HN 0.515 nan 8.270 nan 0.000 0.423 7 P HA 0.055 nan 4.420 nan 0.000 0.268 7 P C -1.952 175.331 177.300 -0.029 0.000 1.204 7 P CA -0.780 62.307 63.100 -0.023 0.000 0.768 7 P CB 0.352 32.096 31.700 0.074 0.000 0.842 8 P HA -0.035 nan 4.420 nan 0.000 0.216 8 P C -0.201 177.107 177.300 0.013 0.000 1.150 8 P CA 1.312 64.412 63.100 -0.001 0.000 0.837 8 P CB 0.223 31.931 31.700 0.013 0.000 0.786 9 A N -1.357 121.475 122.820 0.020 0.000 2.549 9 A HA 0.795 5.115 4.320 0.000 0.000 0.297 9 A C -1.092 176.503 177.584 0.018 0.000 1.061 9 A CA -0.462 51.588 52.037 0.022 0.000 0.690 9 A CB 1.240 20.253 19.000 0.020 0.000 1.287 9 A HN -0.126 nan 8.150 nan 0.000 0.402 10 M N 1.204 120.809 119.600 0.010 0.000 2.520 10 M HA 0.571 5.052 4.480 0.000 0.000 0.283 10 M C -0.619 175.672 176.300 -0.016 0.000 1.237 10 M CA -0.417 54.878 55.300 -0.009 0.000 0.885 10 M CB 2.854 35.436 32.600 -0.030 0.000 1.727 10 M HN 1.013 nan 8.290 nan 0.000 0.468 11 S N 0.476 116.161 115.700 -0.025 0.000 2.556 11 S HA 0.895 5.365 4.470 0.000 0.000 0.271 11 S C -1.112 173.464 174.600 -0.041 0.000 1.135 11 S CA -0.763 57.421 58.200 -0.026 0.000 0.858 11 S CB 2.291 65.484 63.200 -0.012 0.000 1.114 11 S HN 0.729 nan 8.310 nan 0.000 0.468 12 S N -0.051 115.621 115.700 -0.045 0.000 2.565 12 S HA 0.765 5.235 4.470 0.000 0.000 0.269 12 S C -0.718 173.854 174.600 -0.047 0.000 1.153 12 S CA -0.244 57.923 58.200 -0.055 0.000 0.835 12 S CB 1.224 64.375 63.200 -0.082 0.000 1.122 12 S HN 1.638 nan 8.310 nan 0.000 0.462 13 A N 2.296 125.088 122.820 -0.046 0.000 2.304 13 A HA 0.676 4.996 4.320 0.000 0.000 0.271 13 A C -0.041 177.516 177.584 -0.045 0.000 1.091 13 A CA -0.480 51.534 52.037 -0.039 0.000 0.812 13 A CB -0.086 18.893 19.000 -0.034 0.000 1.056 13 A HN 0.861 nan 8.150 nan 0.000 0.489 14 L N 0.747 121.948 121.223 -0.036 0.000 2.543 14 L HA 0.252 4.592 4.340 0.000 0.000 0.285 14 L C 1.659 178.501 176.870 -0.047 0.000 1.236 14 L CA 1.448 56.265 54.840 -0.038 0.000 0.871 14 L CB -0.071 41.972 42.059 -0.026 0.000 1.121 14 L HN 1.257 nan 8.230 nan 0.000 0.501 15 G N 0.868 109.634 108.800 -0.056 0.000 2.205 15 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 15 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 15 G C 0.390 175.244 174.900 -0.076 0.000 0.980 15 G CA 0.466 45.529 45.100 -0.061 0.000 0.632 15 G HN 0.804 nan 8.290 nan 0.000 0.533 16 T N -1.869 112.635 114.554 -0.084 0.000 2.771 16 T HA 0.628 4.978 4.350 0.000 0.000 0.290 16 T C 0.119 174.741 174.700 -0.130 0.000 1.005 16 T CA 0.553 62.595 62.100 -0.096 0.000 0.944 16 T CB 1.863 70.677 68.868 -0.089 0.000 1.147 16 T HN 0.387 nan 8.240 nan 0.000 0.534 17 T N 1.435 115.906 114.554 -0.139 0.000 2.824 17 T HA 0.627 4.977 4.350 0.000 0.000 0.282 17 T C -0.246 174.344 174.700 -0.184 0.000 0.993 17 T CA -0.695 61.299 62.100 -0.176 0.000 0.967 17 T CB 0.344 69.114 68.868 -0.164 0.000 0.960 17 T HN 0.750 nan 8.240 nan 0.000 0.441 18 I N 0.089 120.522 120.570 -0.228 0.000 2.892 18 I HA 0.790 4.960 4.170 0.000 0.000 0.306 18 I C -0.642 175.313 176.117 -0.270 0.000 1.078 18 I CA -1.390 59.777 61.300 -0.223 0.000 1.032 18 I CB 2.464 40.332 38.000 -0.219 0.000 1.229 18 I HN 0.400 nan 8.210 nan 0.000 0.435 19 R N 3.733 124.089 120.500 -0.239 0.000 2.473 19 R HA 0.579 4.919 4.340 0.000 0.000 0.303 19 R C -1.803 174.395 176.300 -0.170 0.000 1.002 19 R CA -0.695 55.249 56.100 -0.260 0.000 0.884 19 R CB 1.405 31.519 30.300 -0.310 0.000 1.173 19 R HN 0.636 nan 8.270 nan 0.000 0.464 20 L N 2.503 123.594 121.223 -0.219 0.000 2.395 20 L HA 0.402 4.742 4.340 0.000 0.000 0.269 20 L C 0.306 177.270 176.870 0.158 0.000 1.133 20 L CA 0.355 55.143 54.840 -0.088 0.000 0.812 20 L CB 1.787 43.710 42.059 -0.226 0.000 1.125 20 L HN 0.572 nan 8.230 nan 0.000 0.452 21 T N 0.797 115.519 114.554 0.280 0.000 2.829 21 T HA 0.383 4.733 4.350 0.000 0.000 0.280 21 T C -0.992 173.918 174.700 0.349 0.000 0.999 21 T CA -0.390 61.927 62.100 0.360 0.000 0.983 21 T CB 1.325 70.373 68.868 0.299 0.000 0.968 21 T HN 0.636 nan 8.240 nan 0.000 0.446 22 c N 4.040 122.811 118.600 0.285 0.000 2.356 22 c HA 0.656 5.226 4.570 0.000 0.000 0.324 22 c C 0.021 174.148 174.090 0.061 0.000 1.167 22 c CA -0.292 56.119 56.329 0.136 0.000 1.420 22 c CB -0.970 41.534 42.510 -0.010 0.000 2.036 22 c HN 0.944 nan 8.230 nan 0.000 0.435 23 T N 6.439 121.056 114.554 0.104 0.000 2.771 23 T HA 0.462 4.812 4.350 0.000 0.000 0.281 23 T C -0.499 174.230 174.700 0.048 0.000 0.982 23 T CA -0.285 61.855 62.100 0.067 0.000 0.978 23 T CB 1.292 70.215 68.868 0.093 0.000 0.930 23 T HN 0.639 nan 8.240 nan 0.000 0.447 24 L N 3.453 124.685 121.223 0.014 0.000 2.289 24 L HA 0.499 4.839 4.340 0.000 0.000 0.285 24 L C 0.550 177.443 176.870 0.039 0.000 1.049 24 L CA -0.624 54.217 54.840 0.001 0.000 0.804 24 L CB 0.824 42.877 42.059 -0.011 0.000 1.195 24 L HN 0.540 nan 8.230 nan 0.000 0.428 25 R N 2.590 123.119 120.500 0.048 0.000 2.583 25 R HA -0.079 4.261 4.340 0.000 0.000 0.274 25 R C 0.934 177.304 176.300 0.117 0.000 0.998 25 R CA 0.575 56.724 56.100 0.082 0.000 1.081 25 R CB 0.357 30.718 30.300 0.102 0.000 0.940 25 R HN 0.909 nan 8.270 nan 0.000 0.413 26 N N 2.090 120.835 118.700 0.075 0.000 2.696 26 N HA -0.167 4.573 4.740 0.000 0.000 0.196 26 N C -0.126 175.416 175.510 0.054 0.000 1.220 26 N CA 1.025 54.113 53.050 0.063 0.000 0.940 26 N CB 0.114 38.622 38.487 0.035 0.000 0.999 26 N HN 0.590 nan 8.380 nan 0.000 0.447 27 D N -1.746 118.694 120.400 0.068 0.000 2.342 27 D HA -0.016 4.624 4.640 0.000 0.000 0.221 27 D C -0.333 175.824 176.300 -0.238 0.000 1.101 27 D CA -0.099 53.870 54.000 -0.053 0.000 0.837 27 D CB -0.373 40.389 40.800 -0.062 0.000 0.938 27 D HN 0.337 nan 8.370 nan 0.000 0.508 28 H N -0.069 119.041 119.070 0.066 0.000 2.930 28 H HA 0.249 4.805 4.556 0.000 0.000 0.371 28 H C -1.247 174.159 175.328 0.131 0.000 1.169 28 H CA -0.642 55.477 56.048 0.117 0.000 1.157 28 H CB 2.311 32.139 29.762 0.111 0.000 1.789 28 H HN -0.033 nan 8.280 nan 0.000 0.547 29 D N 2.568 123.144 120.400 0.294 0.000 2.373 29 D HA 0.089 4.729 4.640 0.000 0.000 0.227 29 D C 1.002 177.480 176.300 0.296 0.000 1.091 29 D CA -0.281 53.847 54.000 0.214 0.000 0.840 29 D CB 1.097 41.978 40.800 0.135 0.000 1.060 29 D HN 0.534 nan 8.370 nan 0.000 0.502 30 I N 2.889 123.597 120.570 0.229 0.000 2.756 30 I HA -0.092 4.078 4.170 0.000 0.000 0.262 30 I C 1.866 178.110 176.117 0.210 0.000 1.225 30 I CA 0.665 62.117 61.300 0.252 0.000 1.472 30 I CB 0.269 38.345 38.000 0.126 0.000 1.094 30 I HN 0.476 nan 8.210 nan 0.000 0.454 31 G N -0.206 108.676 108.800 0.137 0.000 2.625 31 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 31 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 31 G C 1.265 176.271 174.900 0.176 0.000 1.132 31 G CA 0.592 45.740 45.100 0.080 0.000 0.782 31 G HN 0.373 nan 8.290 nan 0.000 0.538 32 V N -0.901 119.114 119.914 0.169 0.000 3.578 32 V HA 0.323 4.443 4.120 0.000 0.000 0.290 32 V C -0.040 176.013 176.094 -0.068 0.000 1.376 32 V CA -0.143 62.177 62.300 0.034 0.000 1.083 32 V CB -0.581 31.120 31.823 -0.202 0.000 0.911 32 V HN 0.260 nan 8.190 nan 0.000 0.433 33 Y N -0.661 119.829 120.300 0.317 0.000 2.549 33 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 33 Y C 0.655 176.803 175.900 0.414 0.000 1.053 33 Y CA -0.632 57.645 58.100 0.295 0.000 1.105 33 Y CB 1.743 40.316 38.460 0.188 0.000 1.258 33 Y HN -0.137 nan 8.280 nan 0.000 0.478 34 S N 0.825 116.858 115.700 0.554 0.000 2.578 34 S HA 0.558 5.029 4.470 0.000 0.000 0.283 34 S C -0.820 173.963 174.600 0.304 0.000 1.195 34 S CA -0.776 57.671 58.200 0.412 0.000 1.050 34 S CB 1.254 64.574 63.200 0.201 0.000 1.012 34 S HN 0.326 nan 8.310 nan 0.000 0.511 35 V N 3.384 123.424 119.914 0.209 0.000 2.427 35 V HA 0.378 4.498 4.120 0.000 0.000 0.286 35 V C -1.199 174.936 176.094 0.068 0.000 1.034 35 V CA -0.495 61.903 62.300 0.164 0.000 0.893 35 V CB 0.463 32.399 31.823 0.188 0.000 0.982 35 V HN 0.753 nan 8.190 nan 0.000 0.452 36 Y N 2.692 123.011 120.300 0.031 0.000 2.387 36 Y HA 0.579 5.130 4.550 0.000 0.000 0.336 36 Y C -0.427 175.404 175.900 -0.115 0.000 1.067 36 Y CA -0.735 57.430 58.100 0.108 0.000 1.114 36 Y CB 1.682 40.301 38.460 0.265 0.000 1.208 36 Y HN 0.604 nan 8.280 nan 0.000 0.458 37 W N 2.666 124.021 121.300 0.091 0.000 2.785 37 W HA 0.601 5.261 4.660 0.000 0.000 0.333 37 W C -1.620 174.788 176.519 -0.186 0.000 1.062 37 W CA -0.774 56.624 57.345 0.088 0.000 1.233 37 W CB 1.337 30.851 29.460 0.091 0.000 1.413 37 W HN 0.329 nan 8.180 nan 0.000 0.489 38 Y N 1.269 121.858 120.300 0.482 0.000 2.499 38 Y HA 0.417 4.968 4.550 0.000 0.000 0.347 38 Y C -0.059 175.967 175.900 0.210 0.000 0.987 38 Y CA -1.381 56.909 58.100 0.316 0.000 1.044 38 Y CB 2.209 40.853 38.460 0.308 0.000 1.245 38 Y HN 0.321 nan 8.280 nan 0.000 0.461 39 Q N 2.363 122.248 119.800 0.141 0.000 2.345 39 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 39 Q C -1.637 174.313 176.000 -0.083 0.000 1.054 39 Q CA -0.887 54.778 55.803 -0.231 0.000 0.835 39 Q CB 2.292 30.839 28.738 -0.317 0.000 1.339 39 Q HN 0.819 nan 8.270 nan 0.000 0.447 40 Q N 2.987 122.690 119.800 -0.163 0.000 2.280 40 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 40 Q C -1.560 174.424 176.000 -0.026 0.000 0.964 40 Q CA -0.514 55.285 55.803 -0.007 0.000 0.844 40 Q CB 1.720 30.545 28.738 0.146 0.000 1.334 40 Q HN 0.671 nan 8.270 nan 0.000 0.423 41 R N 3.122 123.640 120.500 0.031 0.000 2.643 41 R HA 0.512 4.852 4.340 0.000 0.000 0.272 41 R C -2.430 173.981 176.300 0.185 0.000 0.995 41 R CA -2.029 54.120 56.100 0.081 0.000 1.032 41 R CB 0.797 31.122 30.300 0.041 0.000 1.126 41 R HN 0.449 nan 8.270 nan 0.000 0.505 42 P HA -0.073 nan 4.420 nan 0.000 0.260 42 P C 0.342 177.674 177.300 0.054 0.000 1.172 42 P CA 1.198 64.355 63.100 0.095 0.000 0.760 42 P CB 0.312 32.052 31.700 0.067 0.000 0.773 43 G N 1.388 110.183 108.800 -0.007 0.000 2.179 43 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 43 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 43 G C 0.157 174.917 174.900 -0.233 0.000 1.010 43 G CA -0.166 44.864 45.100 -0.116 0.000 0.736 43 G HN 0.661 nan 8.290 nan 0.000 0.513 44 H N -0.540 118.540 119.070 0.017 0.000 2.797 44 H HA 0.490 5.046 4.556 0.000 0.000 0.362 44 H C -2.305 173.036 175.328 0.023 0.000 1.183 44 H CA -1.585 54.473 56.048 0.017 0.000 1.197 44 H CB 1.933 31.704 29.762 0.015 0.000 1.835 44 H HN 0.094 nan 8.280 nan 0.000 0.567 45 P HA 0.218 nan 4.420 nan 0.000 0.278 45 P C -2.543 174.826 177.300 0.115 0.000 1.258 45 P CA -1.457 61.706 63.100 0.104 0.000 0.811 45 P CB 0.059 31.811 31.700 0.086 0.000 1.063 46 P HA 0.230 nan 4.420 nan 0.000 0.271 46 P C -0.588 176.839 177.300 0.212 0.000 1.216 46 P CA 0.075 63.265 63.100 0.150 0.000 0.771 46 P CB 0.472 32.206 31.700 0.057 0.000 0.864 47 R N 3.567 124.210 120.500 0.238 0.000 2.360 47 R HA 0.344 4.684 4.340 0.000 0.000 0.318 47 R C -0.831 175.624 176.300 0.258 0.000 0.950 47 R CA -0.867 55.355 56.100 0.205 0.000 0.837 47 R CB 0.162 30.491 30.300 0.047 0.000 1.165 47 R HN 0.296 nan 8.270 nan 0.000 0.458 48 F N 6.235 126.285 119.950 0.168 0.000 2.546 48 F HA 0.022 4.549 4.527 0.000 0.000 0.388 48 F C 0.080 175.813 175.800 -0.111 0.000 1.051 48 F CA 0.255 58.205 58.000 -0.083 0.000 1.130 48 F CB 0.430 39.435 39.000 0.010 0.000 1.044 48 F HN 0.620 nan 8.300 nan 0.000 0.553 49 L N 5.548 126.337 121.223 -0.724 0.000 2.130 49 L HA 0.132 4.472 4.340 0.000 0.000 0.200 49 L C -0.222 176.104 176.870 -0.906 0.000 1.075 49 L CA 0.424 54.874 54.840 -0.650 0.000 0.768 49 L CB -0.374 41.497 42.059 -0.313 0.000 0.933 49 L HN 0.680 nan 8.230 nan 0.000 0.451 50 L N -4.019 116.592 121.223 -1.020 0.000 2.940 50 L HA 0.507 4.847 4.340 0.000 0.000 0.270 50 L C -0.909 175.869 176.870 -0.152 0.000 1.030 50 L CA -0.832 53.632 54.840 -0.626 0.000 0.928 50 L CB 1.674 43.633 42.059 -0.166 0.000 1.506 50 L HN -0.125 nan 8.230 nan 0.000 0.405 51 R N 0.856 121.426 120.500 0.115 0.000 2.532 51 R HA 0.602 4.942 4.340 0.000 0.000 0.297 51 R C -2.304 174.064 176.300 0.114 0.000 0.984 51 R CA -0.585 55.527 56.100 0.021 0.000 0.884 51 R CB 1.732 31.959 30.300 -0.122 0.000 1.182 51 R HN 0.892 nan 8.270 nan 0.000 0.442 52 Y N 4.930 125.233 120.300 0.004 0.000 2.373 52 Y HA 0.257 4.807 4.550 0.000 0.000 0.336 52 Y C -0.971 175.001 175.900 0.121 0.000 0.979 52 Y CA -0.677 57.472 58.100 0.081 0.000 1.080 52 Y CB 1.407 39.935 38.460 0.112 0.000 1.190 52 Y HN 0.687 nan 8.280 nan 0.000 0.446 53 F N 3.015 122.652 119.950 -0.522 0.000 2.532 53 F HA 0.388 4.915 4.527 0.000 0.000 0.278 53 F C 0.239 175.721 175.800 -0.529 0.000 0.975 53 F CA 0.963 58.771 58.000 -0.320 0.000 1.292 53 F CB 0.313 39.200 39.000 -0.189 0.000 1.112 53 F HN 0.445 nan 8.300 nan 0.000 0.703 54 S N -1.047 114.126 115.700 -0.878 0.000 2.672 54 S HA 0.253 4.723 4.470 0.000 0.000 0.271 54 S C 0.025 174.313 174.600 -0.520 0.000 1.171 54 S CA -0.675 57.136 58.200 -0.650 0.000 0.817 54 S CB 1.166 64.223 63.200 -0.238 0.000 1.150 54 S HN 0.086 nan 8.310 nan 0.000 0.478 55 Q N 1.011 120.759 119.800 -0.087 0.000 2.291 55 Q HA 0.009 4.350 4.340 0.000 0.000 0.205 55 Q C 1.792 177.803 176.000 0.018 0.000 0.970 55 Q CA 1.723 57.560 55.803 0.056 0.000 0.876 55 Q CB -0.301 28.503 28.738 0.110 0.000 0.935 55 Q HN 0.863 nan 8.270 nan 0.000 0.455 56 S N -1.142 114.556 115.700 -0.003 0.000 2.539 56 S HA 0.105 4.575 4.470 0.000 0.000 0.221 56 S C -0.082 174.525 174.600 0.012 0.000 0.987 56 S CA -0.272 57.938 58.200 0.016 0.000 0.929 56 S CB 0.453 63.670 63.200 0.029 0.000 0.832 56 S HN 0.052 nan 8.310 nan 0.000 0.492 57 D N 1.489 121.881 120.400 -0.014 0.000 2.364 57 D HA 0.364 5.004 4.640 0.000 0.000 0.251 57 D C -0.840 175.424 176.300 -0.061 0.000 1.282 57 D CA -0.253 53.748 54.000 0.002 0.000 0.927 57 D CB 0.495 41.341 40.800 0.077 0.000 1.267 57 D HN 0.556 nan 8.370 nan 0.000 0.531 58 K N -0.117 120.265 120.400 -0.030 0.000 2.575 58 K HA 0.790 5.110 4.320 0.000 0.000 0.279 58 K C -1.594 175.046 176.600 0.068 0.000 0.969 58 K CA -0.943 55.347 56.287 0.005 0.000 0.868 58 K CB 1.460 33.984 32.500 0.040 0.000 1.457 58 K HN 0.122 nan 8.250 nan 0.000 0.426 59 S N 0.679 116.444 115.700 0.108 0.000 2.536 59 S HA 0.316 4.786 4.470 0.000 0.000 0.271 59 S C -0.998 173.679 174.600 0.129 0.000 1.134 59 S CA -1.081 57.194 58.200 0.125 0.000 0.897 59 S CB 1.809 65.096 63.200 0.145 0.000 1.094 59 S HN 0.526 nan 8.310 nan 0.000 0.473 60 Q N 1.067 120.919 119.800 0.087 0.000 2.259 60 Q HA 0.530 4.870 4.340 0.000 0.000 0.246 60 Q C 0.599 176.617 176.000 0.030 0.000 0.920 60 Q CA -0.084 55.726 55.803 0.013 0.000 0.895 60 Q CB 1.437 30.184 28.738 0.015 0.000 1.220 60 Q HN 0.995 nan 8.270 nan 0.000 0.439 61 G N 1.860 110.572 108.800 -0.147 0.000 2.537 61 G HA2 0.372 4.332 3.960 0.000 0.000 0.273 61 G HA3 0.372 4.332 3.960 0.000 0.000 0.273 61 G C -2.359 172.552 174.900 0.018 0.000 1.189 61 G CA -1.104 43.964 45.100 -0.054 0.000 0.881 61 G HN 0.369 nan 8.290 nan 0.000 0.535 62 P HA 0.147 nan 4.420 nan 0.000 0.258 62 P C -0.324 176.980 177.300 0.005 0.000 1.187 62 P CA 0.429 63.563 63.100 0.057 0.000 0.767 62 P CB 0.438 32.186 31.700 0.081 0.000 0.770 63 Q N -0.349 119.450 119.800 -0.000 0.000 2.481 63 Q HA -0.155 4.186 4.340 0.000 0.000 0.272 63 Q C -0.547 175.421 176.000 -0.053 0.000 1.157 63 Q CA 0.725 56.518 55.803 -0.016 0.000 0.935 63 Q CB -2.413 26.319 28.738 -0.010 0.000 1.338 63 Q HN 0.231 nan 8.270 nan 0.000 0.494 64 V N 1.060 120.925 119.914 -0.081 0.000 2.350 64 V HA 0.343 4.463 4.120 0.000 0.000 0.276 64 V C -1.697 174.364 176.094 -0.055 0.000 1.028 64 V CA -1.727 60.477 62.300 -0.160 0.000 0.860 64 V CB 1.181 32.841 31.823 -0.272 0.000 0.990 64 V HN 0.077 nan 8.190 nan 0.000 0.453 65 P HA 0.073 nan 4.420 nan 0.000 0.267 65 P C -2.109 175.283 177.300 0.153 0.000 1.195 65 P CA -0.769 62.400 63.100 0.116 0.000 0.773 65 P CB 0.067 31.883 31.700 0.193 0.000 0.837 66 P HA -0.102 nan 4.420 nan 0.000 0.226 66 P C 1.126 178.452 177.300 0.045 0.000 1.153 66 P CA 1.051 64.187 63.100 0.060 0.000 0.777 66 P CB -0.144 31.573 31.700 0.029 0.000 0.794 67 R N -1.558 118.967 120.500 0.042 0.000 2.293 67 R HA -0.030 4.310 4.340 0.000 0.000 0.219 67 R C -0.020 176.158 176.300 -0.205 0.000 1.091 67 R CA 0.685 56.733 56.100 -0.087 0.000 1.004 67 R CB -0.955 29.268 30.300 -0.129 0.000 0.865 67 R HN 0.141 nan 8.270 nan 0.000 0.469 68 F N 1.942 121.832 119.950 -0.100 0.000 2.410 68 F HA 0.310 4.837 4.527 0.000 0.000 0.349 68 F C 0.261 175.978 175.800 -0.138 0.000 1.117 68 F CA -0.275 57.644 58.000 -0.135 0.000 1.104 68 F CB 1.788 40.720 39.000 -0.113 0.000 1.122 68 F HN 0.068 nan 8.300 nan 0.000 0.483 69 S N 1.722 117.391 115.700 -0.051 0.000 2.537 69 S HA 0.852 5.322 4.470 0.000 0.000 0.271 69 S C -0.727 173.768 174.600 -0.174 0.000 1.148 69 S CA -0.795 57.359 58.200 -0.076 0.000 0.868 69 S CB 1.416 64.567 63.200 -0.082 0.000 1.115 69 S HN 0.868 nan 8.310 nan 0.000 0.461 70 G N 0.629 109.327 108.800 -0.170 0.000 2.552 70 G HA2 0.857 4.818 3.960 0.000 0.000 0.324 70 G HA3 0.857 4.818 3.960 0.000 0.000 0.324 70 G C -0.344 174.091 174.900 -0.775 0.000 1.217 70 G CA -0.311 44.611 45.100 -0.296 0.000 0.989 70 G HN 1.884 nan 8.290 nan 0.000 0.490 71 S N -1.240 113.987 115.700 -0.789 0.000 2.714 71 S HA 0.742 5.212 4.470 0.000 0.000 0.280 71 S C -1.208 173.243 174.600 -0.249 0.000 1.200 71 S CA -0.992 56.620 58.200 -0.981 0.000 0.900 71 S CB 1.670 64.650 63.200 -0.367 0.000 1.235 71 S HN 0.708 nan 8.310 nan 0.000 0.512 72 K N -0.421 119.997 120.400 0.031 0.000 2.556 72 K HA 0.553 4.873 4.320 0.000 0.000 0.274 72 K C -2.352 174.308 176.600 0.099 0.000 0.966 72 K CA -0.584 55.748 56.287 0.076 0.000 0.865 72 K CB 1.904 34.480 32.500 0.125 0.000 1.444 72 K HN 0.615 nan 8.250 nan 0.000 0.433 73 D N 2.243 122.640 120.400 -0.006 0.000 2.400 73 D HA 0.147 4.787 4.640 0.000 0.000 0.272 73 D C 0.522 176.821 176.300 -0.000 0.000 1.220 73 D CA -0.320 53.711 54.000 0.051 0.000 0.897 73 D CB 1.249 42.117 40.800 0.114 0.000 1.134 73 D HN 0.241 nan 8.370 nan 0.000 0.507 74 V N 2.526 122.448 119.914 0.014 0.000 2.469 74 V HA -0.216 3.904 4.120 0.000 0.000 0.251 74 V C 2.559 178.665 176.094 0.020 0.000 1.064 74 V CA 2.101 64.408 62.300 0.012 0.000 1.066 74 V CB -0.617 31.208 31.823 0.004 0.000 0.667 74 V HN 0.587 nan 8.190 nan 0.000 0.461 75 A N -0.016 122.819 122.820 0.024 0.000 1.933 75 A HA -0.182 4.138 4.320 0.000 0.000 0.218 75 A C 2.324 179.922 177.584 0.024 0.000 1.175 75 A CA 1.544 53.596 52.037 0.026 0.000 0.628 75 A CB -0.387 18.630 19.000 0.029 0.000 0.814 75 A HN 0.513 nan 8.150 nan 0.000 0.444 76 R N -1.570 118.942 120.500 0.020 0.000 2.317 76 R HA 0.074 4.414 4.340 0.000 0.000 0.208 76 R C -0.014 176.284 176.300 -0.003 0.000 0.914 76 R CA 0.311 56.419 56.100 0.013 0.000 1.060 76 R CB -0.049 30.265 30.300 0.024 0.000 1.015 76 R HN 0.524 nan 8.270 nan 0.000 0.498 77 N N 1.170 119.869 118.700 -0.001 0.000 2.725 77 N HA -0.180 4.560 4.740 0.000 0.000 0.249 77 N C -1.152 174.336 175.510 -0.037 0.000 1.103 77 N CA 0.820 53.873 53.050 0.006 0.000 0.707 77 N CB -0.561 37.945 38.487 0.031 0.000 1.043 77 N HN 0.230 nan 8.380 nan 0.000 0.553 78 R N -0.667 119.763 120.500 -0.117 0.000 2.604 78 R HA 0.712 5.052 4.340 0.000 0.000 0.287 78 R C 0.570 176.670 176.300 -0.333 0.000 0.970 78 R CA -0.350 55.596 56.100 -0.256 0.000 0.946 78 R CB 1.535 31.561 30.300 -0.456 0.000 1.127 78 R HN 0.146 nan 8.270 nan 0.000 0.473 79 G N 1.598 110.255 108.800 -0.238 0.000 2.415 79 G HA2 0.502 4.462 3.960 0.000 0.000 0.327 79 G HA3 0.502 4.462 3.960 0.000 0.000 0.327 79 G C -1.355 173.580 174.900 0.059 0.000 1.182 79 G CA -0.346 44.732 45.100 -0.037 0.000 0.924 79 G HN 0.454 nan 8.290 nan 0.000 0.470 80 Y N 0.837 121.300 120.300 0.273 0.000 2.446 80 Y HA 0.540 5.090 4.550 0.000 0.000 0.345 80 Y C -0.084 175.715 175.900 -0.169 0.000 0.984 80 Y CA -1.059 57.096 58.100 0.092 0.000 1.058 80 Y CB 3.007 41.428 38.460 -0.066 0.000 1.220 80 Y HN 0.332 nan 8.280 nan 0.000 0.455 81 L N 3.223 124.199 121.223 -0.413 0.000 2.342 81 L HA 0.526 4.866 4.340 0.000 0.000 0.276 81 L C -1.143 175.383 176.870 -0.574 0.000 0.997 81 L CA -0.195 54.081 54.840 -0.939 0.000 0.838 81 L CB 1.021 41.841 42.059 -2.064 0.000 1.224 81 L HN 0.642 nan 8.230 nan 0.000 0.416 82 S N 5.842 121.286 115.700 -0.427 0.000 2.489 82 S HA 0.662 5.132 4.470 0.000 0.000 0.291 82 S C -0.365 173.976 174.600 -0.432 0.000 1.151 82 S CA -0.421 57.551 58.200 -0.380 0.000 1.082 82 S CB 1.538 64.555 63.200 -0.303 0.000 1.019 82 S HN 0.478 nan 8.310 nan 0.000 0.492 83 I N 2.806 123.090 120.570 -0.476 0.000 2.468 83 I HA 0.298 4.469 4.170 0.000 0.000 0.284 83 I C -0.063 175.794 176.117 -0.434 0.000 1.038 83 I CA -0.398 60.528 61.300 -0.623 0.000 1.083 83 I CB 1.805 39.324 38.000 -0.802 0.000 1.223 83 I HN 0.590 nan 8.210 nan 0.000 0.443 84 S N 3.852 119.334 115.700 -0.364 0.000 2.681 84 S HA 0.541 5.011 4.470 0.000 0.000 0.299 84 S C 0.150 174.620 174.600 -0.216 0.000 1.113 84 S CA -0.572 57.480 58.200 -0.246 0.000 1.013 84 S CB 1.688 64.775 63.200 -0.187 0.000 1.076 84 S HN 0.654 nan 8.310 nan 0.000 0.534 85 E N -1.084 119.024 120.200 -0.153 0.000 2.868 85 E HA -0.173 4.177 4.350 0.000 0.000 0.278 85 E C -0.414 176.116 176.600 -0.116 0.000 1.009 85 E CA 0.171 56.503 56.400 -0.113 0.000 0.856 85 E CB -2.043 27.600 29.700 -0.094 0.000 1.428 85 E HN 0.612 nan 8.360 nan 0.000 0.423 86 L N 1.256 122.395 121.223 -0.141 0.000 2.720 86 L HA -0.181 4.160 4.340 0.000 0.000 0.289 86 L C 0.831 177.660 176.870 -0.070 0.000 1.232 86 L CA 1.801 56.565 54.840 -0.127 0.000 0.915 86 L CB 0.045 42.029 42.059 -0.125 0.000 1.184 86 L HN 0.141 nan 8.230 nan 0.000 0.491 87 Q N 5.485 125.260 119.800 -0.041 0.000 2.416 87 Q HA 0.373 4.713 4.340 0.000 0.000 0.279 87 Q C -1.809 174.199 176.000 0.014 0.000 1.101 87 Q CA -1.646 54.152 55.803 -0.008 0.000 0.830 87 Q CB 1.628 30.371 28.738 0.008 0.000 1.402 87 Q HN 0.357 nan 8.270 nan 0.000 0.445 88 P HA -0.201 nan 4.420 nan 0.000 0.216 88 P C 0.252 177.578 177.300 0.044 0.000 1.153 88 P CA 1.364 64.479 63.100 0.026 0.000 0.858 88 P CB 0.343 32.055 31.700 0.019 0.000 0.789 89 E N -0.661 119.568 120.200 0.048 0.000 2.267 89 E HA -0.166 4.184 4.350 0.000 0.000 0.197 89 E C 1.394 178.054 176.600 0.100 0.000 0.998 89 E CA 0.990 57.424 56.400 0.057 0.000 0.830 89 E CB -0.937 28.792 29.700 0.049 0.000 0.751 89 E HN 0.323 nan 8.360 nan 0.000 0.491 90 D N 0.558 121.036 120.400 0.130 0.000 2.312 90 D HA -0.105 4.535 4.640 0.000 0.000 0.211 90 D C 0.349 176.797 176.300 0.247 0.000 0.964 90 D CA 0.411 54.549 54.000 0.230 0.000 0.877 90 D CB -0.222 40.661 40.800 0.138 0.000 0.924 90 D HN 0.324 nan 8.370 nan 0.000 0.515 91 E N 0.522 120.807 120.200 0.142 0.000 2.328 91 E HA 0.292 4.642 4.350 0.000 0.000 0.265 91 E C -0.559 176.112 176.600 0.118 0.000 1.057 91 E CA -0.273 56.205 56.400 0.129 0.000 0.916 91 E CB 0.236 29.979 29.700 0.073 0.000 0.993 91 E HN 0.110 nan 8.360 nan 0.000 0.446 92 A N 4.637 127.549 122.820 0.153 0.000 2.410 92 A HA 0.360 4.680 4.320 0.000 0.000 0.300 92 A C -1.343 176.230 177.584 -0.018 0.000 1.077 92 A CA -0.909 51.129 52.037 0.001 0.000 0.610 92 A CB 0.869 19.773 19.000 -0.160 0.000 1.371 92 A HN 0.540 nan 8.150 nan 0.000 0.510 93 M N 0.398 119.898 119.600 -0.168 0.000 2.249 93 M HA 0.494 4.974 4.480 0.000 0.000 0.351 93 M C -1.574 174.476 176.300 -0.417 0.000 1.180 93 M CA 0.213 55.388 55.300 -0.208 0.000 1.127 93 M CB 0.381 32.812 32.600 -0.282 0.000 1.546 93 M HN 0.592 nan 8.290 nan 0.000 0.461 94 Y N 2.102 122.289 120.300 -0.189 0.000 2.361 94 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 94 Y C -1.051 174.841 175.900 -0.014 0.000 0.965 94 Y CA -0.615 57.506 58.100 0.035 0.000 1.091 94 Y CB 1.340 39.918 38.460 0.197 0.000 1.182 94 Y HN 0.469 nan 8.280 nan 0.000 0.450 95 Y N 1.993 122.551 120.300 0.430 0.000 2.393 95 Y HA 0.585 5.135 4.550 0.000 0.000 0.341 95 Y C 0.207 176.194 175.900 0.145 0.000 0.988 95 Y CA -1.152 57.093 58.100 0.243 0.000 1.078 95 Y CB 1.432 39.972 38.460 0.133 0.000 1.203 95 Y HN 0.725 nan 8.280 nan 0.000 0.453 96 c N 0.736 119.297 118.600 -0.066 0.000 2.399 96 c HA 1.030 5.600 4.570 0.000 0.000 0.348 96 c C -0.123 173.877 174.090 -0.151 0.000 1.183 96 c CA -0.810 55.193 56.329 -0.543 0.000 2.023 96 c CB 0.580 42.379 42.510 -1.186 0.000 2.361 96 c HN 1.019 nan 8.230 nan 0.000 0.521 97 A N 2.093 124.868 122.820 -0.074 0.000 2.574 97 A HA 0.816 5.136 4.320 0.000 0.000 0.297 97 A C -1.081 176.544 177.584 0.068 0.000 1.062 97 A CA -0.419 51.618 52.037 0.000 0.000 0.686 97 A CB 1.378 20.416 19.000 0.064 0.000 1.285 97 A HN 0.918 nan 8.150 nan 0.000 0.403 98 M N 0.856 120.439 119.600 -0.028 0.000 2.472 98 M HA 0.770 5.250 4.480 0.000 0.000 0.331 98 M C 0.386 176.757 176.300 0.117 0.000 1.170 98 M CA 0.872 56.180 55.300 0.014 0.000 1.009 98 M CB 1.982 34.368 32.600 -0.357 0.000 1.672 98 M HN 1.845 nan 8.290 nan 0.000 0.453 99 G N 0.000 109.052 108.800 0.420 0.000 5.446 99 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 99 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 99 G CA 0.000 45.368 45.100 0.447 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925