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 3i9c_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIIcGcGN VIETYSTKPE IYVEVcSKcH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.291 176.300 -0.015 0.000 0.000 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 2 K N 0.417 120.805 120.400 -0.019 0.000 2.339 2 K HA 0.557 4.877 4.320 0.000 0.000 0.264 2 K C -0.327 176.253 176.600 -0.034 0.000 0.986 2 K CA -0.557 55.712 56.287 -0.030 0.000 0.866 2 K CB 1.223 33.698 32.500 -0.040 0.000 1.103 2 K HN 0.137 nan 8.250 nan 0.000 0.441 3 E N 2.344 122.525 120.200 -0.030 0.000 2.417 3 E HA 0.262 4.612 4.350 0.000 0.000 0.261 3 E C 0.857 177.427 176.600 -0.050 0.000 1.000 3 E CA 1.145 57.528 56.400 -0.027 0.000 0.919 3 E CB 0.214 29.901 29.700 -0.021 0.000 0.955 3 E HN 0.827 nan 8.360 nan 0.000 0.455 4 G N 3.276 112.046 108.800 -0.051 0.000 2.752 4 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 4 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 4 G C 0.550 175.312 174.900 -0.231 0.000 1.367 4 G CA -0.324 44.709 45.100 -0.112 0.000 0.879 4 G HN 0.659 nan 8.290 nan 0.000 0.563 5 I N -1.284 118.984 120.570 -0.503 0.000 4.053 5 I HA -0.281 3.889 4.170 0.000 0.000 0.131 5 I C 1.271 176.997 176.117 -0.650 0.000 0.700 5 I CA 3.239 64.212 61.300 -0.546 0.000 1.256 5 I CB -2.065 35.806 38.000 -0.214 0.000 1.209 5 I HN 2.421 nan 8.210 nan 0.000 0.193 6 H N -1.057 118.015 119.070 0.003 0.000 1.453 6 H HA -0.168 4.388 4.556 0.000 0.000 0.091 6 H C -2.240 173.091 175.328 0.006 0.000 2.703 6 H CA 0.638 56.689 56.048 0.005 0.000 1.900 6 H CB -2.384 27.382 29.762 0.007 0.000 2.256 6 H HN 0.302 nan 8.280 nan 0.000 0.960 7 P HA 0.207 nan 4.420 nan 0.000 0.285 7 P C -0.073 177.293 177.300 0.111 0.000 1.259 7 P CA -0.527 62.671 63.100 0.163 0.000 0.794 7 P CB 1.000 32.745 31.700 0.074 0.000 0.940 8 K N 1.730 122.185 120.400 0.093 0.000 2.244 8 K HA 0.241 4.561 4.320 0.000 0.000 0.242 8 K C -0.195 176.437 176.600 0.054 0.000 1.082 8 K CA 0.092 56.417 56.287 0.065 0.000 0.841 8 K CB -0.101 32.431 32.500 0.052 0.000 1.129 8 K HN 0.283 nan 8.250 nan 0.000 0.516 9 L N 0.990 122.242 121.223 0.049 0.000 2.534 9 L HA 0.143 4.483 4.340 0.000 0.000 0.259 9 L C 0.067 176.989 176.870 0.086 0.000 1.108 9 L CA -0.206 54.675 54.840 0.068 0.000 0.905 9 L CB 1.021 43.086 42.059 0.010 0.000 1.138 9 L HN 0.367 nan 8.230 nan 0.000 0.475 10 V N 2.805 122.788 119.914 0.114 0.000 4.769 10 V HA 0.371 4.491 4.120 0.000 0.000 0.212 10 V C -1.363 174.852 176.094 0.201 0.000 1.136 10 V CA -0.140 62.227 62.300 0.111 0.000 0.980 10 V CB -1.160 30.706 31.823 0.072 0.000 1.137 10 V HN 0.493 nan 8.190 nan 0.000 0.341 11 P HA 0.573 nan 4.420 nan 0.000 0.275 11 P C -0.849 176.481 177.300 0.051 0.000 1.290 11 P CA 0.611 63.816 63.100 0.174 0.000 0.746 11 P CB 0.111 31.850 31.700 0.065 0.000 1.708 12 A N -2.006 120.730 122.820 -0.139 0.000 2.592 12 A HA 0.711 5.031 4.320 0.000 0.000 0.300 12 A C -1.579 175.881 177.584 -0.206 0.000 0.994 12 A CA -0.295 51.524 52.037 -0.364 0.000 0.707 12 A CB 0.657 19.081 19.000 -0.959 0.000 1.273 12 A HN 0.258 nan 8.150 nan 0.000 0.413 13 R N 0.188 120.584 120.500 -0.174 0.000 4.264 13 R HA 0.542 4.882 4.340 0.000 0.000 0.269 13 R C -1.842 174.414 176.300 -0.074 0.000 1.051 13 R CA 0.143 56.182 56.100 -0.101 0.000 1.332 13 R CB 0.615 30.878 30.300 -0.062 0.000 1.251 13 R HN 1.669 nan 8.270 nan 0.000 0.538 14 I N 3.526 124.059 120.570 -0.062 0.000 3.095 14 I HA 0.663 4.833 4.170 0.000 0.000 0.310 14 I C -1.197 174.913 176.117 -0.011 0.000 1.196 14 I CA -1.312 59.968 61.300 -0.034 0.000 0.985 14 I CB 1.827 39.796 38.000 -0.052 0.000 1.250 14 I HN 0.573 nan 8.210 nan 0.000 0.446 15 I N 4.277 124.859 120.570 0.021 0.000 2.498 15 I HA 0.405 4.575 4.170 0.000 0.000 0.301 15 I C -0.542 175.552 176.117 -0.038 0.000 0.984 15 I CA -0.305 61.022 61.300 0.045 0.000 1.204 15 I CB 1.438 39.549 38.000 0.186 0.000 1.362 15 I HN 0.428 nan 8.210 nan 0.000 0.471 16 c N 3.276 121.849 118.600 -0.044 0.000 2.369 16 c HA 0.577 5.147 4.570 0.000 0.000 0.322 16 c C 1.452 175.487 174.090 -0.093 0.000 1.258 16 c CA -0.545 55.717 56.329 -0.112 0.000 1.487 16 c CB 0.578 43.050 42.510 -0.064 0.000 2.165 16 c HN 1.006 nan 8.230 nan 0.000 0.483 17 G N 1.974 110.650 108.800 -0.207 0.000 2.916 17 G HA2 -0.052 3.908 3.960 0.000 0.000 0.205 17 G HA3 -0.052 3.908 3.960 0.000 0.000 0.205 17 G C 1.131 176.028 174.900 -0.005 0.000 1.163 17 G CA 1.109 46.174 45.100 -0.059 0.000 0.821 17 G HN 1.034 nan 8.290 nan 0.000 0.515 18 c N -3.468 115.118 118.600 -0.022 0.000 2.478 18 c HA 0.732 5.302 4.570 0.000 0.000 0.397 18 c C 1.671 175.768 174.090 0.012 0.000 1.360 18 c CA 1.188 57.519 56.329 0.003 0.000 2.191 18 c CB 0.434 42.938 42.510 -0.009 0.000 2.654 18 c HN 0.658 nan 8.230 nan 0.000 0.548 19 G N 2.290 111.091 108.800 0.002 0.000 1.927 19 G HA2 0.108 4.068 3.960 0.000 0.000 0.076 19 G HA3 0.108 4.068 3.960 0.000 0.000 0.076 19 G C -0.518 174.381 174.900 -0.002 0.000 0.850 19 G CA 0.279 45.384 45.100 0.008 0.000 1.089 19 G HN 0.808 nan 8.290 nan 0.000 0.317 20 N N 0.127 118.818 118.700 -0.014 0.000 2.530 20 N HA 0.640 5.380 4.740 0.000 0.000 0.283 20 N C -0.401 175.088 175.510 -0.035 0.000 1.238 20 N CA 0.336 53.374 53.050 -0.021 0.000 0.971 20 N CB 2.248 40.723 38.487 -0.020 0.000 1.195 20 N HN 1.690 nan 8.380 nan 0.000 0.583 21 V N -3.093 116.798 119.914 -0.038 0.000 2.759 21 V HA 0.184 4.304 4.120 0.000 0.000 0.236 21 V C -0.286 175.770 176.094 -0.062 0.000 1.897 21 V CA -1.005 61.265 62.300 -0.050 0.000 0.769 21 V CB -1.264 30.526 31.823 -0.056 0.000 1.275 21 V HN 0.868 nan 8.190 nan 0.000 0.533 22 I N 1.987 122.517 120.570 -0.067 0.000 4.584 22 I HA 0.611 4.781 4.170 0.000 0.000 0.194 22 I C 1.525 177.544 176.117 -0.163 0.000 1.597 22 I CA 0.774 62.016 61.300 -0.097 0.000 1.068 22 I CB 0.938 38.901 38.000 -0.061 0.000 1.773 22 I HN 1.078 nan 8.210 nan 0.000 0.765 23 E N -0.325 119.724 120.200 -0.251 0.000 3.392 23 E HA -0.264 4.086 4.350 0.000 0.000 0.300 23 E C 0.874 176.842 176.600 -1.053 0.000 1.268 23 E CA 1.342 57.474 56.400 -0.447 0.000 1.710 23 E CB -1.824 27.785 29.700 -0.153 0.000 1.712 23 E HN 0.896 nan 8.360 nan 0.000 0.439 24 T N -0.265 113.975 114.554 -0.522 0.000 13.818 24 T HA -0.413 3.937 4.350 0.000 0.000 0.419 24 T C 0.900 175.404 174.700 -0.327 0.000 1.441 24 T CA 4.258 66.126 62.100 -0.388 0.000 2.343 24 T CB -1.408 67.274 68.868 -0.310 0.000 2.777 24 T HN 0.665 nan 8.240 nan 0.000 0.432 25 Y N -0.345 119.955 120.300 -0.000 0.000 2.801 25 Y HA -0.331 4.219 4.550 0.000 0.000 0.472 25 Y C 2.185 178.085 175.900 -0.000 0.000 1.151 25 Y CA 2.072 60.172 58.100 0.001 0.000 2.731 25 Y CB -2.614 35.847 38.460 0.001 0.000 1.146 25 Y HN 1.551 nan 8.280 nan 0.000 0.611 26 S N -0.173 115.651 115.700 0.206 0.000 4.136 26 S HA -0.428 4.042 4.470 0.000 0.000 0.538 26 S C 1.353 175.993 174.600 0.067 0.000 0.962 26 S CA 4.356 62.618 58.200 0.103 0.000 3.423 26 S CB -1.692 61.544 63.200 0.060 0.000 2.319 26 S HN 1.760 nan 8.310 nan 0.000 0.464 27 T N -3.650 110.926 114.554 0.036 0.000 3.236 27 T HA 0.349 4.699 4.350 0.000 0.000 0.265 27 T C 0.183 174.884 174.700 0.001 0.000 0.912 27 T CA -0.021 62.087 62.100 0.013 0.000 0.946 27 T CB -0.010 68.857 68.868 -0.001 0.000 1.241 27 T HN 0.665 nan 8.240 nan 0.000 0.513 28 K N 2.779 123.179 120.400 0.000 0.000 2.185 28 K HA 0.364 4.684 4.320 0.000 0.000 0.271 28 K C -1.668 174.925 176.600 -0.011 0.000 1.013 28 K CA -1.990 54.294 56.287 -0.006 0.000 0.943 28 K CB 1.261 33.759 32.500 -0.003 0.000 0.998 28 K HN 0.085 nan 8.250 nan 0.000 0.468 29 P HA -0.159 nan 4.420 nan 0.000 0.220 29 P C -0.796 176.489 177.300 -0.025 0.000 1.152 29 P CA 1.317 64.407 63.100 -0.017 0.000 0.812 29 P CB 0.234 31.927 31.700 -0.011 0.000 0.792 30 E N -0.558 119.634 120.200 -0.014 0.000 2.846 30 E HA 0.292 4.642 4.350 0.000 0.000 0.363 30 E C -1.199 175.412 176.600 0.019 0.000 0.933 30 E CA -0.560 55.835 56.400 -0.007 0.000 0.766 30 E CB -0.128 29.570 29.700 -0.003 0.000 1.404 30 E HN -0.024 nan 8.360 nan 0.000 0.408 31 I N 2.020 122.602 120.570 0.020 0.000 2.677 31 I HA 0.319 4.489 4.170 0.000 0.000 0.305 31 I C -0.379 175.798 176.117 0.100 0.000 0.988 31 I CA -1.240 60.090 61.300 0.051 0.000 1.260 31 I CB 0.666 38.680 38.000 0.023 0.000 1.410 31 I HN 0.522 nan 8.210 nan 0.000 0.523 32 Y N 4.152 124.441 120.300 -0.018 0.000 2.383 32 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 32 Y C -0.476 175.416 175.900 -0.013 0.000 0.986 32 Y CA -0.741 57.350 58.100 -0.015 0.000 1.175 32 Y CB 0.902 39.355 38.460 -0.012 0.000 1.152 32 Y HN 0.181 nan 8.280 nan 0.000 0.511 33 V N 7.875 127.504 119.914 -0.474 0.000 2.318 33 V HA 0.115 4.235 4.120 0.000 0.000 0.271 33 V C 0.878 176.609 176.094 -0.605 0.000 1.030 33 V CA -0.508 61.550 62.300 -0.402 0.000 0.844 33 V CB 0.845 32.535 31.823 -0.221 0.000 1.015 33 V HN 0.830 nan 8.190 nan 0.000 0.460 34 E N 3.863 123.771 120.200 -0.486 0.000 1.957 34 E HA -0.119 4.231 4.350 0.000 0.000 0.214 34 E C 0.873 177.351 176.600 -0.203 0.000 0.922 34 E CA 1.377 57.569 56.400 -0.346 0.000 0.977 34 E CB -0.043 29.577 29.700 -0.134 0.000 0.841 34 E HN 0.576 nan 8.360 nan 0.000 0.583 35 V N 0.129 119.981 119.914 -0.105 0.000 2.901 35 V HA 0.022 4.142 4.120 0.000 0.000 0.307 35 V C 0.699 176.757 176.094 -0.061 0.000 1.084 35 V CA -0.595 61.676 62.300 -0.048 0.000 1.184 35 V CB 0.343 32.155 31.823 -0.018 0.000 0.941 35 V HN 0.452 nan 8.190 nan 0.000 0.493 36 c N 4.339 122.926 118.600 -0.021 0.000 2.358 36 c HA 0.665 5.235 4.570 0.000 0.000 0.342 36 c C 1.649 175.741 174.090 0.003 0.000 1.234 36 c CA 0.551 56.865 56.329 -0.025 0.000 1.969 36 c CB 1.280 43.781 42.510 -0.015 0.000 2.346 36 c HN 1.278 nan 8.230 nan 0.000 0.525 37 S N 2.364 118.054 115.700 -0.016 0.000 2.318 37 S HA 0.004 4.474 4.470 0.000 0.000 0.164 37 S C 1.621 176.225 174.600 0.007 0.000 1.172 37 S CA 0.856 59.055 58.200 -0.001 0.000 1.658 37 S CB -0.347 62.839 63.200 -0.022 0.000 0.690 37 S HN 0.804 nan 8.310 nan 0.000 0.397 38 K N 0.831 121.219 120.400 -0.020 0.000 2.589 38 K HA 0.018 4.338 4.320 0.000 0.000 0.195 38 K C 1.653 178.174 176.600 -0.131 0.000 1.040 38 K CA 0.733 56.997 56.287 -0.039 0.000 0.950 38 K CB -1.336 31.139 32.500 -0.042 0.000 0.781 38 K HN 0.418 nan 8.250 nan 0.000 0.486 39 c N -0.404 118.131 118.600 -0.108 0.000 4.604 39 c HA -0.073 4.497 4.570 0.000 0.000 0.295 39 c C 1.423 175.320 174.090 -0.322 0.000 1.214 39 c CA 0.888 57.114 56.329 -0.171 0.000 1.858 39 c CB -0.454 42.030 42.510 -0.043 0.000 2.000 39 c HN 0.758 nan 8.230 nan 0.000 0.404 40 H N -2.030 117.072 119.070 0.053 0.000 3.452 40 H HA 0.187 4.743 4.556 0.000 0.000 0.249 40 H C -2.594 172.777 175.328 0.072 0.000 1.086 40 H CA -0.316 55.764 56.048 0.054 0.000 1.130 40 H CB -0.577 29.206 29.762 0.035 0.000 1.728 40 H HN 0.465 nan 8.280 nan 0.000 0.830 41 P HA 0.182 nan 4.420 nan 0.000 0.287 41 P C 0.102 177.564 177.300 0.271 0.000 1.270 41 P CA -0.565 62.667 63.100 0.219 0.000 0.844 41 P CB 1.371 33.196 31.700 0.209 0.000 1.068 42 F N 2.907 122.875 119.950 0.029 0.000 1.988 42 F HA -0.268 4.259 4.527 0.000 0.000 0.171 42 F C -0.136 175.704 175.800 0.067 0.000 1.000 42 F CA 0.721 58.670 58.000 -0.085 0.000 0.710 42 F CB -1.371 37.612 39.000 -0.029 0.000 0.904 42 F HN 0.463 nan 8.300 nan 0.000 0.754 43 Y N 3.493 123.730 120.300 -0.105 0.000 2.846 43 Y HA -0.129 4.421 4.550 0.000 0.000 0.116 43 Y C 0.289 176.232 175.900 0.072 0.000 1.850 43 Y CA 1.040 59.133 58.100 -0.012 0.000 1.087 43 Y CB -1.089 37.426 38.460 0.092 0.000 1.717 43 Y HN 0.862 nan 8.280 nan 0.000 0.317 44 T N 1.955 116.639 114.554 0.216 0.000 5.362 44 T HA 0.408 4.758 4.350 0.000 0.000 0.187 44 T C 0.555 175.373 174.700 0.196 0.000 0.829 44 T CA 0.076 62.334 62.100 0.264 0.000 0.533 44 T CB -0.576 68.451 68.868 0.266 0.000 0.546 44 T HN 1.776 nan 8.240 nan 0.000 0.245 45 G N 1.756 110.545 108.800 -0.017 0.000 2.159 45 G HA2 -0.101 3.859 3.960 0.000 0.000 0.170 45 G HA3 -0.101 3.859 3.960 0.000 0.000 0.170 45 G C -0.090 174.712 174.900 -0.164 0.000 1.007 45 G CA 0.557 45.593 45.100 -0.107 0.000 0.672 45 G HN 0.917 nan 8.290 nan 0.000 0.507 46 Q N -1.377 118.299 119.800 -0.205 0.000 3.089 46 Q HA -0.240 4.100 4.340 0.000 0.000 0.031 46 Q C -0.177 175.713 176.000 -0.184 0.000 1.668 46 Q CA 1.900 57.550 55.803 -0.254 0.000 0.230 46 Q CB -0.471 28.103 28.738 -0.273 0.000 1.854 46 Q HN 1.145 nan 8.270 nan 0.000 0.320 47 Q N 0.906 120.570 119.800 -0.228 0.000 3.480 47 Q HA 0.195 4.535 4.340 0.000 0.000 0.209 47 Q C -1.225 174.693 176.000 -0.137 0.000 0.679 47 Q CA -0.140 55.595 55.803 -0.113 0.000 0.958 47 Q CB 0.414 29.158 28.738 0.011 0.000 1.546 47 Q HN 0.515 nan 8.270 nan 0.000 0.372 48 R N 1.320 121.718 120.500 -0.171 0.000 4.796 48 R HA -0.162 4.178 4.340 0.000 0.000 0.154 48 R C -0.049 176.274 176.300 0.038 0.000 0.343 48 R CA 0.694 56.713 56.100 -0.134 0.000 0.919 48 R CB -1.319 28.929 30.300 -0.088 0.000 0.944 48 R HN 0.594 nan 8.270 nan 0.000 0.289 49 F N 0.437 120.341 119.950 -0.076 0.000 2.053 49 F HA -0.444 4.083 4.527 0.000 0.000 0.295 49 F C 1.454 177.241 175.800 -0.021 0.000 1.102 49 F CA 1.508 59.491 58.000 -0.028 0.000 1.225 49 F CB -0.102 38.898 39.000 0.001 0.000 0.961 49 F HN 0.272 nan 8.300 nan 0.000 0.495 50 V N -1.442 118.583 119.914 0.185 0.000 6.802 50 V HA 0.186 4.306 4.120 0.000 0.000 0.292 50 V C -1.371 174.749 176.094 0.044 0.000 1.681 50 V CA 0.049 62.403 62.300 0.090 0.000 0.630 50 V CB 1.375 33.246 31.823 0.081 0.000 1.595 50 V HN 0.311 nan 8.190 nan 0.000 0.370 51 D N -0.914 119.504 120.400 0.031 0.000 4.260 51 D HA 0.028 4.668 4.640 0.000 0.000 0.183 51 D C -0.032 176.274 176.300 0.011 0.000 1.037 51 D CA 0.478 54.485 54.000 0.011 0.000 0.736 51 D CB -1.595 39.206 40.800 0.001 0.000 1.647 51 D HN 0.821 nan 8.370 nan 0.000 0.561 52 T N 0.124 114.689 114.554 0.019 0.000 1.985 52 T HA -0.262 4.088 4.350 0.000 0.000 0.534 52 T C 0.620 175.320 174.700 -0.000 0.000 1.025 52 T CA 0.997 63.104 62.100 0.011 0.000 3.202 52 T CB -0.660 68.219 68.868 0.018 0.000 1.273 52 T HN 0.562 nan 8.240 nan 0.000 0.336 53 E N 2.430 122.622 120.200 -0.013 0.000 2.636 53 E HA 0.222 4.572 4.350 0.000 0.000 0.278 53 E C 0.743 177.332 176.600 -0.018 0.000 1.064 53 E CA -0.082 56.303 56.400 -0.025 0.000 1.011 53 E CB -0.024 29.641 29.700 -0.058 0.000 1.029 53 E HN 0.956 nan 8.360 nan 0.000 0.463 54 G N 0.262 109.056 108.800 -0.010 0.000 2.533 54 G HA2 0.287 4.247 3.960 0.000 0.000 0.304 54 G HA3 0.287 4.247 3.960 0.000 0.000 0.304 54 G C 0.535 175.452 174.900 0.029 0.000 1.263 54 G CA -0.753 44.355 45.100 0.013 0.000 0.964 54 G HN 0.512 nan 8.290 nan 0.000 0.479 55 R N 1.034 121.584 120.500 0.083 0.000 2.075 55 R HA -0.054 4.286 4.340 0.000 0.000 0.226 55 R C 2.126 178.558 176.300 0.220 0.000 1.114 55 R CA 1.534 57.755 56.100 0.202 0.000 0.972 55 R CB -1.372 29.160 30.300 0.388 0.000 0.869 55 R HN 0.586 nan 8.270 nan 0.000 0.437 56 V N 2.167 122.165 119.914 0.141 0.000 2.250 56 V HA -0.327 3.793 4.120 0.000 0.000 0.250 56 V C 2.061 178.225 176.094 0.117 0.000 1.060 56 V CA 2.575 64.943 62.300 0.114 0.000 1.030 56 V CB -0.288 31.578 31.823 0.072 0.000 0.643 56 V HN 0.507 nan 8.190 nan 0.000 0.445 57 E N 0.420 120.674 120.200 0.089 0.000 2.017 57 E HA -0.252 4.098 4.350 0.000 0.000 0.193 57 E C 2.368 179.021 176.600 0.089 0.000 0.997 57 E CA 1.901 58.345 56.400 0.074 0.000 0.804 57 E CB -0.359 29.368 29.700 0.046 0.000 0.757 57 E HN 0.818 nan 8.360 nan 0.000 0.448 58 R N 0.210 120.758 120.500 0.081 0.000 2.075 58 R HA 0.049 4.389 4.340 0.000 0.000 0.220 58 R C 2.248 178.653 176.300 0.175 0.000 1.118 58 R CA 0.621 56.767 56.100 0.076 0.000 0.986 58 R CB -0.861 29.437 30.300 -0.004 0.000 0.884 58 R HN 0.086 nan 8.270 nan 0.000 0.439 59 F N 1.741 121.735 119.950 0.072 0.000 2.192 59 F HA -0.212 4.315 4.527 0.000 0.000 0.301 59 F C 1.830 177.751 175.800 0.202 0.000 1.079 59 F CA 0.880 58.945 58.000 0.109 0.000 1.303 59 F CB 0.192 39.230 39.000 0.064 0.000 1.024 59 F HN 0.162 nan 8.300 nan 0.000 0.494 60 Q N -0.644 119.373 119.800 0.361 0.000 2.444 60 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 60 Q C 1.342 177.442 176.000 0.167 0.000 0.948 60 Q CA 0.559 56.537 55.803 0.293 0.000 0.946 60 Q CB 0.143 28.998 28.738 0.196 0.000 1.027 60 Q HN 0.138 nan 8.270 nan 0.000 0.513 61 R N -1.494 119.107 120.500 0.168 0.000 2.487 61 R HA 0.249 4.589 4.340 0.000 0.000 0.272 61 R C 0.941 177.304 176.300 0.106 0.000 0.928 61 R CA 0.212 56.379 56.100 0.112 0.000 1.077 61 R CB 0.555 30.912 30.300 0.096 0.000 1.265 61 R HN -0.084 nan 8.270 nan 0.000 0.537 62 R N -1.066 119.536 120.500 0.170 0.000 2.064 62 R HA 0.085 4.425 4.340 0.000 0.000 0.210 62 R C 1.699 178.110 176.300 0.185 0.000 1.221 62 R CA 1.137 57.343 56.100 0.176 0.000 1.055 62 R CB -1.214 29.222 30.300 0.226 0.000 0.946 62 R HN 0.218 nan 8.270 nan 0.000 0.459 63 Y N 1.087 121.498 120.300 0.185 0.000 2.421 63 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 63 Y C 1.683 177.588 175.900 0.009 0.000 1.136 63 Y CA 1.479 59.621 58.100 0.070 0.000 1.255 63 Y CB -0.514 37.922 38.460 -0.040 0.000 0.991 63 Y HN 0.079 nan 8.280 nan 0.000 0.552 64 G N -0.440 108.135 108.800 -0.375 0.000 2.683 64 G HA2 -0.156 3.804 3.960 0.000 0.000 0.213 64 G HA3 -0.156 3.804 3.960 0.000 0.000 0.213 64 G C 1.193 176.014 174.900 -0.131 0.000 1.142 64 G CA 0.605 45.421 45.100 -0.473 0.000 0.793 64 G HN 0.405 nan 8.290 nan 0.000 0.534 65 D N 1.677 122.064 120.400 -0.022 0.000 2.144 65 D HA -0.117 4.523 4.640 0.000 0.000 0.199 65 D C 2.044 178.363 176.300 0.032 0.000 0.984 65 D CA 1.137 55.164 54.000 0.046 0.000 0.834 65 D CB -0.168 40.660 40.800 0.046 0.000 0.955 65 D HN 0.315 nan 8.370 nan 0.000 0.465 66 S N -0.055 115.621 115.700 -0.040 0.000 3.456 66 S HA -0.004 4.466 4.470 0.000 0.000 0.229 66 S C 0.902 175.446 174.600 -0.093 0.000 1.416 66 S CA -0.680 57.494 58.200 -0.043 0.000 1.197 66 S CB -0.979 62.194 63.200 -0.044 0.000 1.201 66 S HN 0.151 nan 8.310 nan 0.000 0.479 67 Y N 1.626 121.845 120.300 -0.135 0.000 2.822 67 Y HA -0.002 4.548 4.550 0.000 0.000 0.318 67 Y C 1.695 177.539 175.900 -0.093 0.000 1.184 67 Y CA 0.049 58.068 58.100 -0.135 0.000 1.371 67 Y CB -0.360 38.045 38.460 -0.091 0.000 1.002 67 Y HN 0.335 nan 8.280 nan 0.000 0.529 68 R N 0.415 120.932 120.500 0.028 0.000 2.285 68 R HA -0.090 4.250 4.340 0.000 0.000 0.213 68 R C 2.072 178.362 176.300 -0.016 0.000 1.068 68 R CA 0.784 56.899 56.100 0.025 0.000 1.004 68 R CB -0.219 30.087 30.300 0.010 0.000 0.873 68 R HN 0.120 nan 8.270 nan 0.000 0.467 69 K N 0.399 120.736 120.400 -0.105 0.000 2.404 69 K HA 0.109 4.429 4.320 0.000 0.000 0.194 69 K C 0.304 176.799 176.600 -0.176 0.000 1.023 69 K CA 0.293 56.507 56.287 -0.123 0.000 1.094 69 K CB -0.163 32.248 32.500 -0.148 0.000 0.841 69 K HN 0.070 nan 8.250 nan 0.000 0.523 70 G N 1.929 110.630 108.800 -0.165 0.000 2.474 70 G HA2 0.019 3.979 3.960 0.000 0.000 0.233 70 G HA3 0.019 3.979 3.960 0.000 0.000 0.233 70 G C -0.272 174.645 174.900 0.028 0.000 1.278 70 G CA 0.261 45.305 45.100 -0.093 0.000 0.861 70 G HN 0.623 nan 8.290 nan 0.000 0.567 71 R N 0.000 120.535 120.500 0.058 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 56.131 56.100 0.052 0.000 0.000 71 R CB 0.000 30.345 30.300 0.076 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000