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 3i1e_1_B DATA FIRST_RESID 2 DATA SEQUENCE DGVYVLSVKE DVPAAGILHA GDLITEIDGQ SFKSSQEFID YIHSKKVGDT DATA SEQUENCE VKIKYKHGNK NEEASIKLTA IDKKGTPGIG ILEHHHHHH 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.188 176.300 -0.187 0.000 2.045 2 D CA 0.000 53.938 54.000 -0.104 0.000 0.868 2 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 3 G N 0.842 109.586 108.800 -0.094 0.000 2.579 3 G HA2 0.409 4.380 3.960 0.018 0.000 0.292 3 G HA3 0.409 4.380 3.960 0.018 0.000 0.292 3 G C -1.539 173.369 174.900 0.014 0.000 1.484 3 G CA -0.104 44.938 45.100 -0.097 0.000 0.813 3 G HN 0.176 nan 8.290 nan 0.000 0.515 4 V N 1.209 121.107 119.914 -0.028 0.000 2.508 4 V HA 0.583 4.714 4.120 0.018 0.000 0.281 4 V C -0.471 175.619 176.094 -0.007 0.000 1.041 4 V CA -0.629 61.621 62.300 -0.083 0.000 1.016 4 V CB 0.387 31.973 31.823 -0.395 0.000 0.984 4 V HN 0.777 nan 8.190 nan 0.000 0.478 5 Y N 5.837 126.124 120.300 -0.022 0.000 2.336 5 Y HA 0.516 5.077 4.550 0.017 0.000 0.335 5 Y C 0.187 176.096 175.900 0.016 0.000 1.046 5 Y CA -0.291 57.809 58.100 -0.000 0.000 1.198 5 Y CB 1.334 39.796 38.460 0.003 0.000 1.182 5 Y HN 0.603 nan 8.280 nan 0.000 0.502 6 V N 8.822 128.485 119.914 -0.418 0.000 2.508 6 V HA -0.013 4.118 4.120 0.018 0.000 0.281 6 V C 0.718 176.699 176.094 -0.188 0.000 1.041 6 V CA 0.271 62.433 62.300 -0.229 0.000 1.016 6 V CB 1.030 32.738 31.823 -0.191 0.000 0.984 6 V HN 0.977 nan 8.190 nan 0.000 0.478 7 L N 3.428 124.665 121.223 0.023 0.000 2.609 7 L HA 0.351 4.702 4.340 0.018 0.000 0.230 7 L C 0.791 177.693 176.870 0.053 0.000 1.064 7 L CA 0.604 55.510 54.840 0.110 0.000 0.873 7 L CB 0.949 43.109 42.059 0.168 0.000 1.139 7 L HN 0.789 nan 8.230 nan 0.000 0.490 8 S N -1.410 114.301 115.700 0.019 0.000 2.567 8 S HA 0.594 5.075 4.470 0.018 0.000 0.270 8 S C -1.624 172.963 174.600 -0.022 0.000 1.152 8 S CA -0.545 57.656 58.200 0.002 0.000 0.835 8 S CB 1.861 65.071 63.200 0.018 0.000 1.115 8 S HN -0.236 nan 8.310 nan 0.000 0.459 9 V N 3.435 123.322 119.914 -0.045 0.000 2.612 9 V HA 0.460 4.591 4.120 0.018 0.000 0.301 9 V C -0.139 175.923 176.094 -0.054 0.000 1.059 9 V CA -0.856 61.407 62.300 -0.061 0.000 0.886 9 V CB 1.726 33.480 31.823 -0.115 0.000 1.007 9 V HN 0.931 nan 8.190 nan 0.000 0.426 10 K N 2.086 122.466 120.400 -0.033 0.000 2.286 10 K HA 0.105 4.436 4.320 0.018 0.000 0.256 10 K C 1.133 177.712 176.600 -0.035 0.000 0.999 10 K CA 0.171 56.443 56.287 -0.025 0.000 0.908 10 K CB 0.882 33.376 32.500 -0.012 0.000 0.981 10 K HN 0.912 nan 8.250 nan 0.000 0.500 11 E N 0.246 120.430 120.200 -0.027 0.000 2.230 11 E HA -0.126 4.235 4.350 0.018 0.000 0.192 11 E C -0.144 176.444 176.600 -0.020 0.000 0.987 11 E CA 1.110 57.494 56.400 -0.027 0.000 0.841 11 E CB -0.044 29.645 29.700 -0.019 0.000 0.783 11 E HN 0.584 nan 8.360 nan 0.000 0.481 12 D N 1.503 121.894 120.400 -0.014 0.000 2.889 12 D HA 0.120 4.771 4.640 0.018 0.000 0.243 12 D C -0.040 176.254 176.300 -0.010 0.000 1.270 12 D CA -0.429 53.565 54.000 -0.010 0.000 0.838 12 D CB 0.548 41.344 40.800 -0.006 0.000 1.040 12 D HN 0.174 nan 8.370 nan 0.000 0.480 13 V N -5.185 114.720 119.914 -0.015 0.000 3.078 13 V HA 0.532 4.663 4.120 0.018 0.000 0.311 13 V C -2.010 174.074 176.094 -0.017 0.000 1.138 13 V CA -2.121 60.171 62.300 -0.014 0.000 1.007 13 V CB 1.608 33.422 31.823 -0.015 0.000 1.045 13 V HN -0.263 nan 8.190 nan 0.000 0.432 14 P HA -0.074 nan 4.420 nan 0.000 0.212 14 P C 1.239 178.526 177.300 -0.021 0.000 1.178 14 P CA 2.497 65.589 63.100 -0.014 0.000 0.915 14 P CB -0.042 31.652 31.700 -0.011 0.000 0.788 15 A N -0.542 122.260 122.820 -0.030 0.000 2.215 15 A HA 0.172 4.503 4.320 0.018 0.000 0.208 15 A C 1.916 179.465 177.584 -0.058 0.000 1.296 15 A CA 0.892 52.900 52.037 -0.049 0.000 0.918 15 A CB -1.542 17.420 19.000 -0.065 0.000 0.806 15 A HN 0.185 nan 8.150 nan 0.000 0.490 16 A N -1.065 121.727 122.820 -0.047 0.000 2.131 16 A HA 0.159 4.490 4.320 0.018 0.000 0.220 16 A C 1.836 179.368 177.584 -0.087 0.000 1.158 16 A CA 1.720 53.718 52.037 -0.065 0.000 0.665 16 A CB -0.262 18.712 19.000 -0.042 0.000 0.795 16 A HN 0.977 nan 8.150 nan 0.000 0.460 17 G N -1.853 106.930 108.800 -0.028 0.000 3.314 17 G HA2 0.295 4.266 3.960 0.018 0.000 0.230 17 G HA3 0.295 4.266 3.960 0.018 0.000 0.230 17 G C 0.981 175.982 174.900 0.168 0.000 1.058 17 G CA 0.459 45.604 45.100 0.074 0.000 0.926 17 G HN 0.205 nan 8.290 nan 0.000 0.564 18 I N 1.246 121.841 120.570 0.041 0.000 2.188 18 I HA 0.179 4.360 4.170 0.018 0.000 0.237 18 I C 1.083 177.165 176.117 -0.059 0.000 1.073 18 I CA 0.746 62.041 61.300 -0.009 0.000 1.359 18 I CB -1.309 36.650 38.000 -0.069 0.000 1.083 18 I HN -0.049 nan 8.210 nan 0.000 0.412 19 L N 1.575 122.708 121.223 -0.150 0.000 2.260 19 L HA 0.230 4.581 4.340 0.018 0.000 0.289 19 L C -0.445 176.413 176.870 -0.021 0.000 1.057 19 L CA -0.207 54.498 54.840 -0.226 0.000 0.811 19 L CB 0.342 42.234 42.059 -0.279 0.000 1.184 19 L HN 0.178 nan 8.230 nan 0.000 0.429 20 H N 1.463 120.482 119.070 -0.085 0.000 2.525 20 H HA 0.523 5.090 4.556 0.018 0.000 0.340 20 H C 0.172 175.511 175.328 0.018 0.000 1.168 20 H CA -0.419 55.632 56.048 0.005 0.000 1.247 20 H CB 1.564 31.375 29.762 0.081 0.000 1.568 20 H HN 0.713 nan 8.280 nan 0.000 0.536 21 A N 0.722 123.579 122.820 0.061 0.000 2.531 21 A HA 0.410 4.741 4.320 0.018 0.000 0.236 21 A C 1.336 178.920 177.584 -0.001 0.000 1.062 21 A CA 0.738 52.778 52.037 0.004 0.000 0.760 21 A CB -0.921 18.089 19.000 0.018 0.000 0.995 21 A HN 1.207 nan 8.150 nan 0.000 0.501 22 G N 1.698 110.380 108.800 -0.197 0.000 2.131 22 G HA2 -0.143 3.828 3.960 0.018 0.000 0.223 22 G HA3 -0.143 3.828 3.960 0.018 0.000 0.223 22 G C -0.241 174.449 174.900 -0.352 0.000 0.990 22 G CA 0.225 45.137 45.100 -0.314 0.000 0.671 22 G HN 0.835 nan 8.290 nan 0.000 0.521 23 D N -0.714 119.508 120.400 -0.296 0.000 2.385 23 D HA 0.624 5.275 4.640 0.018 0.000 0.254 23 D C -0.120 176.070 176.300 -0.183 0.000 1.053 23 D CA -0.409 53.553 54.000 -0.062 0.000 0.992 23 D CB 1.930 42.865 40.800 0.225 0.000 1.145 23 D HN 0.159 nan 8.370 nan 0.000 0.523 24 L N 2.084 123.309 121.223 0.003 0.000 2.417 24 L HA 0.262 4.613 4.340 0.018 0.000 0.259 24 L C -0.901 175.992 176.870 0.040 0.000 1.023 24 L CA -0.544 54.299 54.840 0.006 0.000 0.901 24 L CB 0.545 42.631 42.059 0.045 0.000 1.227 24 L HN 0.202 nan 8.230 nan 0.000 0.454 25 I N 3.908 124.481 120.570 0.004 0.000 2.578 25 I HA 0.061 4.242 4.170 0.018 0.000 0.286 25 I C 1.417 177.535 176.117 0.001 0.000 1.126 25 I CA 0.554 61.879 61.300 0.041 0.000 1.380 25 I CB 0.160 38.120 38.000 -0.066 0.000 1.408 25 I HN 0.727 nan 8.210 nan 0.000 0.532 26 T N 2.156 116.710 114.554 0.001 0.000 3.056 26 T HA 0.195 4.556 4.350 0.018 0.000 0.241 26 T C 0.706 175.279 174.700 -0.213 0.000 1.006 26 T CA -0.062 61.925 62.100 -0.188 0.000 1.115 26 T CB 0.658 69.438 68.868 -0.147 0.000 0.939 26 T HN 0.413 nan 8.240 nan 0.000 0.462 27 E N 0.829 121.048 120.200 0.031 0.000 2.195 27 E HA 0.602 4.963 4.350 0.018 0.000 0.271 27 E C -1.534 175.217 176.600 0.252 0.000 0.923 27 E CA -0.805 55.655 56.400 0.100 0.000 0.790 27 E CB 2.496 32.221 29.700 0.042 0.000 1.155 27 E HN 0.326 nan 8.360 nan 0.000 0.402 28 I N 2.900 123.609 120.570 0.233 0.000 2.493 28 I HA 0.194 4.375 4.170 0.018 0.000 0.279 28 I C -1.006 174.994 176.117 -0.195 0.000 1.045 28 I CA -0.295 61.033 61.300 0.047 0.000 1.106 28 I CB 0.403 38.370 38.000 -0.056 0.000 1.216 28 I HN 0.358 nan 8.210 nan 0.000 0.459 29 D N 6.017 126.366 120.400 -0.085 0.000 2.697 29 D HA -0.173 4.478 4.640 0.018 0.000 0.238 29 D C 1.165 177.446 176.300 -0.031 0.000 1.152 29 D CA 1.730 55.703 54.000 -0.045 0.000 0.666 29 D CB -0.995 39.794 40.800 -0.018 0.000 1.037 29 D HN 1.268 nan 8.370 nan 0.000 0.423 30 G N -0.414 108.384 108.800 -0.003 0.000 2.187 30 G HA2 -0.351 3.620 3.960 0.018 0.000 0.261 30 G HA3 -0.351 3.620 3.960 0.018 0.000 0.261 30 G C 0.141 175.043 174.900 0.003 0.000 1.000 30 G CA 0.462 45.566 45.100 0.007 0.000 0.718 30 G HN 0.416 nan 8.290 nan 0.000 0.519 31 Q N 0.434 120.229 119.800 -0.008 0.000 2.322 31 Q HA 0.609 4.960 4.340 0.018 0.000 0.265 31 Q C 0.299 176.369 176.000 0.118 0.000 0.985 31 Q CA 0.147 55.966 55.803 0.025 0.000 0.849 31 Q CB 1.721 30.421 28.738 -0.062 0.000 1.274 31 Q HN 0.653 nan 8.270 nan 0.000 0.449 32 S N 2.338 118.073 115.700 0.059 0.000 2.608 32 S HA 0.854 5.335 4.470 0.018 0.000 0.291 32 S C -0.476 174.152 174.600 0.047 0.000 1.146 32 S CA -0.548 57.595 58.200 -0.094 0.000 1.043 32 S CB 0.661 63.776 63.200 -0.141 0.000 1.037 32 S HN 0.351 nan 8.310 nan 0.000 0.520 33 F N -0.201 119.749 119.950 0.001 0.000 2.565 33 F HA 0.653 5.191 4.527 0.019 0.000 0.313 33 F C 0.720 176.516 175.800 -0.007 0.000 1.091 33 F CA -1.280 56.724 58.000 0.007 0.000 0.915 33 F CB 1.203 40.223 39.000 0.033 0.000 1.208 33 F HN 0.418 nan 8.300 nan 0.000 0.453 34 K N 1.033 121.508 120.400 0.125 0.000 2.021 34 K HA 0.031 4.363 4.320 0.018 0.000 0.205 34 K C 0.766 177.417 176.600 0.085 0.000 1.047 34 K CA 1.306 57.624 56.287 0.051 0.000 0.943 34 K CB -0.210 32.316 32.500 0.044 0.000 0.725 34 K HN 0.803 nan 8.250 nan 0.000 0.439 35 S N -0.395 115.380 115.700 0.124 0.000 2.722 35 S HA 0.251 4.732 4.470 0.018 0.000 0.292 35 S C 1.083 175.755 174.600 0.119 0.000 1.135 35 S CA -0.687 57.556 58.200 0.072 0.000 1.003 35 S CB 1.886 65.103 63.200 0.029 0.000 1.067 35 S HN 0.033 nan 8.310 nan 0.000 0.546 36 S N 0.667 116.340 115.700 -0.045 0.000 2.406 36 S HA -0.073 4.408 4.470 0.018 0.000 0.228 36 S C 2.007 176.570 174.600 -0.062 0.000 1.020 36 S CA 0.520 58.681 58.200 -0.065 0.000 0.965 36 S CB -0.419 62.642 63.200 -0.231 0.000 0.798 36 S HN 0.628 nan 8.310 nan 0.000 0.488 37 Q N 1.551 121.313 119.800 -0.064 0.000 2.029 37 Q HA -0.213 4.138 4.340 0.018 0.000 0.209 37 Q C 2.159 178.097 176.000 -0.104 0.000 0.999 37 Q CA 1.534 57.283 55.803 -0.090 0.000 0.857 37 Q CB -0.694 28.005 28.738 -0.064 0.000 0.926 37 Q HN 0.666 nan 8.270 nan 0.000 0.415 38 E N -0.315 119.845 120.200 -0.066 0.000 2.082 38 E HA -0.252 4.109 4.350 0.018 0.000 0.215 38 E C 1.920 178.403 176.600 -0.195 0.000 1.048 38 E CA 1.579 57.930 56.400 -0.081 0.000 0.869 38 E CB -0.407 29.290 29.700 -0.005 0.000 0.773 38 E HN 0.321 nan 8.360 nan 0.000 0.466 39 F N 0.978 120.550 119.950 -0.630 0.000 2.111 39 F HA -0.304 4.233 4.527 0.016 0.000 0.300 39 F C 2.183 177.770 175.800 -0.356 0.000 1.088 39 F CA 1.562 59.148 58.000 -0.691 0.000 1.243 39 F CB -0.056 38.450 39.000 -0.823 0.000 0.996 39 F HN 0.131 nan 8.300 nan 0.000 0.483 40 I N 0.168 120.614 120.570 -0.206 0.000 2.179 40 I HA -0.270 3.911 4.170 0.018 0.000 0.242 40 I C 2.013 177.846 176.117 -0.473 0.000 1.088 40 I CA 1.418 62.478 61.300 -0.400 0.000 1.357 40 I CB -1.561 36.221 38.000 -0.364 0.000 1.051 40 I HN 0.190 nan 8.210 nan 0.000 0.409 41 D N 0.315 120.575 120.400 -0.234 0.000 2.081 41 D HA -0.243 4.408 4.640 0.018 0.000 0.194 41 D C 2.130 178.392 176.300 -0.065 0.000 0.986 41 D CA 1.291 55.234 54.000 -0.094 0.000 0.837 41 D CB -0.903 39.873 40.800 -0.040 0.000 0.985 41 D HN 0.267 nan 8.370 nan 0.000 0.448 42 Y N 1.785 121.972 120.300 -0.189 0.000 2.038 42 Y HA -0.332 4.228 4.550 0.017 0.000 0.266 42 Y C 2.446 178.234 175.900 -0.186 0.000 1.220 42 Y CA 1.827 59.819 58.100 -0.181 0.000 1.107 42 Y CB -0.523 37.796 38.460 -0.235 0.000 0.932 42 Y HN -0.049 nan 8.280 nan 0.000 0.500 43 I N -0.960 119.548 120.570 -0.104 0.000 2.127 43 I HA -0.406 3.775 4.170 0.018 0.000 0.241 43 I C 2.167 178.259 176.117 -0.043 0.000 1.075 43 I CA 1.988 63.208 61.300 -0.134 0.000 1.334 43 I CB -0.916 36.938 38.000 -0.243 0.000 1.040 43 I HN 0.356 nan 8.210 nan 0.000 0.405 44 H N 0.233 119.222 119.070 -0.135 0.000 2.554 44 H HA -0.130 4.435 4.556 0.014 0.000 0.290 44 H C 2.300 177.558 175.328 -0.117 0.000 1.058 44 H CA 0.975 56.960 56.048 -0.105 0.000 1.224 44 H CB 0.175 29.887 29.762 -0.085 0.000 1.359 44 H HN 0.469 nan 8.280 nan 0.000 0.589 45 S N -0.406 115.262 115.700 -0.052 0.000 2.499 45 S HA 0.042 4.523 4.470 0.018 0.000 0.225 45 S C 0.910 175.417 174.600 -0.154 0.000 1.050 45 S CA -0.459 57.667 58.200 -0.123 0.000 0.928 45 S CB 0.564 63.647 63.200 -0.195 0.000 0.803 45 S HN 0.017 nan 8.310 nan 0.000 0.506 46 K N 2.052 122.337 120.400 -0.192 0.000 2.234 46 K HA 0.206 4.537 4.320 0.018 0.000 0.251 46 K C 0.040 176.585 176.600 -0.093 0.000 1.011 46 K CA -0.042 56.148 56.287 -0.162 0.000 0.889 46 K CB 0.320 32.727 32.500 -0.156 0.000 1.011 46 K HN 0.330 nan 8.250 nan 0.000 0.505 47 K N 0.701 121.058 120.400 -0.072 0.000 2.123 47 K HA 0.202 4.533 4.320 0.018 0.000 0.248 47 K C -0.287 176.291 176.600 -0.038 0.000 0.969 47 K CA -0.594 55.663 56.287 -0.051 0.000 0.882 47 K CB 1.235 33.708 32.500 -0.044 0.000 1.080 47 K HN 0.217 nan 8.250 nan 0.000 0.441 48 V N 1.597 121.493 119.914 -0.030 0.000 3.287 48 V HA 0.063 4.194 4.120 0.018 0.000 0.306 48 V C 1.598 177.681 176.094 -0.018 0.000 1.103 48 V CA 1.302 63.589 62.300 -0.022 0.000 1.159 48 V CB 0.519 32.331 31.823 -0.019 0.000 1.036 48 V HN 1.150 nan 8.190 nan 0.000 0.487 49 G N 1.820 110.612 108.800 -0.014 0.000 2.205 49 G HA2 -0.281 3.690 3.960 0.018 0.000 0.269 49 G HA3 -0.281 3.690 3.960 0.018 0.000 0.269 49 G C 0.003 174.898 174.900 -0.009 0.000 0.977 49 G CA 0.660 45.754 45.100 -0.010 0.000 0.652 49 G HN 0.799 nan 8.290 nan 0.000 0.539 50 D N 0.077 120.469 120.400 -0.013 0.000 2.369 50 D HA 0.518 5.169 4.640 0.018 0.000 0.241 50 D C 0.608 176.908 176.300 -0.000 0.000 1.271 50 D CA 1.073 55.067 54.000 -0.010 0.000 0.942 50 D CB 0.424 41.212 40.800 -0.019 0.000 1.129 50 D HN 0.079 nan 8.370 nan 0.000 0.476 51 T N 0.407 114.966 114.554 0.009 0.000 3.009 51 T HA 0.455 4.816 4.350 0.018 0.000 0.346 51 T C -0.391 174.330 174.700 0.034 0.000 1.092 51 T CA -0.794 61.317 62.100 0.017 0.000 1.080 51 T CB 0.374 69.252 68.868 0.016 0.000 1.037 51 T HN 0.239 nan 8.240 nan 0.000 0.487 52 V N 0.691 120.631 119.914 0.043 0.000 2.973 52 V HA 0.746 4.877 4.120 0.018 0.000 0.314 52 V C -0.042 176.086 176.094 0.057 0.000 1.066 52 V CA -1.229 61.114 62.300 0.072 0.000 1.021 52 V CB 1.447 33.329 31.823 0.099 0.000 1.076 52 V HN 0.559 nan 8.190 nan 0.000 0.462 53 K N 2.281 122.718 120.400 0.062 0.000 2.264 53 K HA 0.623 4.954 4.320 0.018 0.000 0.277 53 K C -1.046 175.599 176.600 0.075 0.000 1.067 53 K CA -0.249 56.075 56.287 0.061 0.000 0.900 53 K CB 0.575 33.108 32.500 0.054 0.000 1.124 53 K HN 0.780 nan 8.250 nan 0.000 0.469 54 I N 3.935 124.565 120.570 0.100 0.000 2.377 54 I HA 0.277 4.458 4.170 0.018 0.000 0.293 54 I C -0.305 175.932 176.117 0.200 0.000 0.987 54 I CA -0.717 60.675 61.300 0.153 0.000 1.185 54 I CB 1.627 39.708 38.000 0.134 0.000 1.341 54 I HN 0.465 nan 8.210 nan 0.000 0.455 55 K N 7.455 127.981 120.400 0.210 0.000 2.527 55 K HA 0.311 4.642 4.320 0.018 0.000 0.240 55 K C -1.225 175.513 176.600 0.229 0.000 0.989 55 K CA -0.571 55.832 56.287 0.193 0.000 0.985 55 K CB 0.661 33.214 32.500 0.088 0.000 1.221 55 K HN 0.466 nan 8.250 nan 0.000 0.458 56 Y N 0.588 120.905 120.300 0.028 0.000 2.565 56 Y HA 0.590 5.151 4.550 0.018 0.000 0.325 56 Y C -0.910 174.998 175.900 0.014 0.000 1.221 56 Y CA -1.546 56.564 58.100 0.017 0.000 1.316 56 Y CB 0.731 39.205 38.460 0.023 0.000 1.404 56 Y HN 0.176 nan 8.280 nan 0.000 0.527 57 K N 0.674 121.054 120.400 -0.034 0.000 2.502 57 K HA 0.202 4.533 4.320 0.018 0.000 0.254 57 K C -1.855 174.739 176.600 -0.011 0.000 0.947 57 K CA -0.804 55.407 56.287 -0.127 0.000 0.834 57 K CB 0.429 32.898 32.500 -0.052 0.000 1.112 57 K HN 0.852 nan 8.250 nan 0.000 0.427 58 H N 2.850 121.798 119.070 -0.202 0.000 2.882 58 H HA 0.256 4.822 4.556 0.018 0.000 0.258 58 H C 0.890 176.188 175.328 -0.050 0.000 1.579 58 H CA 1.267 57.277 56.048 -0.062 0.000 1.340 58 H CB 0.243 29.966 29.762 -0.065 0.000 1.645 58 H HN 0.956 nan 8.280 nan 0.000 0.541 59 G N 4.238 112.950 108.800 -0.147 0.000 3.329 59 G HA2 -0.385 3.587 3.960 0.018 0.000 0.220 59 G HA3 -0.385 3.587 3.960 0.018 0.000 0.220 59 G C 0.820 175.678 174.900 -0.070 0.000 1.358 59 G CA 0.551 45.568 45.100 -0.139 0.000 0.856 59 G HN 0.809 nan 8.290 nan 0.000 0.551 60 N N -0.489 118.174 118.700 -0.061 0.000 1.961 60 N HA 0.052 4.803 4.740 0.018 0.000 0.219 60 N C -0.306 175.172 175.510 -0.053 0.000 1.432 60 N CA 0.236 53.256 53.050 -0.049 0.000 0.747 60 N CB -0.041 38.421 38.487 -0.042 0.000 1.121 60 N HN 0.607 nan 8.380 nan 0.000 0.575 61 K N 1.076 121.440 120.400 -0.060 0.000 2.156 61 K HA 0.311 4.642 4.320 0.018 0.000 0.271 61 K C -0.584 175.937 176.600 -0.131 0.000 0.995 61 K CA -0.399 55.843 56.287 -0.075 0.000 0.890 61 K CB 1.581 34.048 32.500 -0.056 0.000 1.073 61 K HN 0.082 nan 8.250 nan 0.000 0.454 62 N N 3.194 121.821 118.700 -0.121 0.000 2.482 62 N HA 0.011 4.762 4.740 0.018 0.000 0.242 62 N C -0.554 174.847 175.510 -0.183 0.000 1.100 62 N CA -0.174 52.792 53.050 -0.140 0.000 0.946 62 N CB 0.574 39.010 38.487 -0.086 0.000 1.227 62 N HN 0.414 nan 8.380 nan 0.000 0.508 63 E N 1.465 121.461 120.200 -0.340 0.000 2.601 63 E HA 0.434 4.795 4.350 0.018 0.000 0.250 63 E C -0.288 176.207 176.600 -0.176 0.000 1.099 63 E CA -0.405 55.776 56.400 -0.366 0.000 0.968 63 E CB 1.423 30.630 29.700 -0.822 0.000 1.290 63 E HN 0.484 nan 8.360 nan 0.000 0.505 64 E N -1.075 119.148 120.200 0.039 0.000 2.405 64 E HA 0.493 4.854 4.350 0.018 0.000 0.283 64 E C -2.106 174.618 176.600 0.206 0.000 1.140 64 E CA -0.293 56.217 56.400 0.184 0.000 0.904 64 E CB 1.281 31.029 29.700 0.081 0.000 1.209 64 E HN 0.519 nan 8.360 nan 0.000 0.428 65 A N 1.397 124.325 122.820 0.180 0.000 2.540 65 A HA 0.709 5.040 4.320 0.018 0.000 0.291 65 A C -1.548 176.080 177.584 0.073 0.000 1.083 65 A CA -0.457 51.646 52.037 0.111 0.000 0.650 65 A CB 1.852 20.915 19.000 0.106 0.000 1.292 65 A HN 0.295 nan 8.150 nan 0.000 0.435 66 S N 0.316 116.044 115.700 0.048 0.000 2.498 66 S HA 0.674 5.155 4.470 0.018 0.000 0.317 66 S C -0.557 174.056 174.600 0.021 0.000 1.090 66 S CA -0.264 57.959 58.200 0.037 0.000 1.089 66 S CB 0.465 63.685 63.200 0.033 0.000 0.997 66 S HN 0.473 nan 8.310 nan 0.000 0.470 67 I N 2.439 123.019 120.570 0.017 0.000 2.562 67 I HA 0.441 4.622 4.170 0.018 0.000 0.301 67 I C 0.031 176.152 176.117 0.006 0.000 1.003 67 I CA -0.864 60.438 61.300 0.004 0.000 1.127 67 I CB 1.720 39.718 38.000 -0.004 0.000 1.304 67 I HN 0.365 nan 8.210 nan 0.000 0.446 68 K N 6.049 126.449 120.400 0.001 0.000 2.292 68 K HA 0.468 4.799 4.320 0.018 0.000 0.270 68 K C -0.269 176.328 176.600 -0.005 0.000 1.062 68 K CA -0.507 55.780 56.287 -0.001 0.000 0.916 68 K CB 0.596 33.095 32.500 -0.001 0.000 1.166 68 K HN 0.488 nan 8.250 nan 0.000 0.458 69 L N 1.804 123.022 121.223 -0.007 0.000 2.347 69 L HA 0.024 4.375 4.340 0.018 0.000 0.249 69 L C 0.928 177.792 176.870 -0.009 0.000 1.260 69 L CA 0.586 55.419 54.840 -0.012 0.000 0.815 69 L CB -0.053 41.995 42.059 -0.018 0.000 1.096 69 L HN 0.801 nan 8.230 nan 0.000 0.604 70 T N -1.783 112.767 114.554 -0.007 0.000 2.648 70 T HA 0.491 4.853 4.350 0.018 0.000 0.300 70 T C -1.887 172.813 174.700 -0.000 0.000 1.751 70 T CA -0.101 61.996 62.100 -0.005 0.000 0.959 70 T CB 0.766 69.632 68.868 -0.003 0.000 1.888 70 T HN 0.722 nan 8.240 nan 0.000 0.480 71 A N 2.725 125.544 122.820 -0.000 0.000 2.478 71 A HA 0.504 4.835 4.320 0.018 0.000 0.327 71 A C 1.726 179.316 177.584 0.010 0.000 1.431 71 A CA -0.610 51.428 52.037 0.003 0.000 1.014 71 A CB -0.657 18.340 19.000 -0.004 0.000 1.143 71 A HN 0.934 nan 8.150 nan 0.000 0.532 72 I N -0.378 120.205 120.570 0.021 0.000 3.083 72 I HA -0.033 4.148 4.170 0.018 0.000 0.273 72 I C 0.170 176.304 176.117 0.029 0.000 1.297 72 I CA 1.056 62.372 61.300 0.028 0.000 1.452 72 I CB -1.426 36.600 38.000 0.044 0.000 1.078 72 I HN 0.560 nan 8.210 nan 0.000 0.484 73 D N 2.177 122.591 120.400 0.023 0.000 3.093 73 D HA 0.193 4.844 4.640 0.018 0.000 0.200 73 D C 1.036 177.341 176.300 0.009 0.000 1.344 73 D CA 0.082 54.093 54.000 0.019 0.000 1.133 73 D CB 0.024 40.837 40.800 0.023 0.000 1.188 73 D HN 0.258 nan 8.370 nan 0.000 0.583 74 K N -1.618 118.784 120.400 0.004 0.000 2.511 74 K HA 0.263 4.594 4.320 0.018 0.000 0.209 74 K C 0.936 177.532 176.600 -0.007 0.000 1.301 74 K CA -0.423 55.863 56.287 -0.001 0.000 0.967 74 K CB 0.545 33.045 32.500 0.001 0.000 1.109 74 K HN -0.115 nan 8.250 nan 0.000 0.561 75 K N 1.424 121.816 120.400 -0.012 0.000 2.569 75 K HA 0.090 4.421 4.320 0.018 0.000 0.193 75 K C 0.898 177.481 176.600 -0.028 0.000 1.026 75 K CA 0.788 57.062 56.287 -0.022 0.000 1.093 75 K CB -0.020 32.461 32.500 -0.031 0.000 0.849 75 K HN 0.565 nan 8.250 nan 0.000 0.509 76 G N 1.481 110.269 108.800 -0.021 0.000 2.175 76 G HA2 -0.301 3.670 3.960 0.018 0.000 0.265 76 G HA3 -0.301 3.670 3.960 0.018 0.000 0.265 76 G C 0.302 175.184 174.900 -0.030 0.000 0.979 76 G CA 0.804 45.891 45.100 -0.022 0.000 0.663 76 G HN 0.314 nan 8.290 nan 0.000 0.533 77 T N 3.026 117.556 114.554 -0.039 0.000 2.939 77 T HA 0.372 4.733 4.350 0.018 0.000 0.319 77 T C -1.730 172.962 174.700 -0.013 0.000 1.082 77 T CA 0.562 62.627 62.100 -0.058 0.000 1.133 77 T CB 1.181 69.996 68.868 -0.088 0.000 1.019 77 T HN 0.301 nan 8.240 nan 0.000 0.548 78 P HA 0.409 nan 4.420 nan 0.000 0.287 78 P C -0.336 177.000 177.300 0.061 0.000 1.307 78 P CA -0.202 62.909 63.100 0.017 0.000 0.777 78 P CB 0.912 32.608 31.700 -0.007 0.000 0.883 79 G N 2.155 110.971 108.800 0.026 0.000 2.695 79 G HA2 0.465 4.436 3.960 0.018 0.000 0.290 79 G HA3 0.465 4.436 3.960 0.018 0.000 0.290 79 G C 0.272 175.169 174.900 -0.005 0.000 1.410 79 G CA -0.709 44.401 45.100 0.017 0.000 0.844 79 G HN 0.304 nan 8.290 nan 0.000 0.478 80 I N 0.183 120.751 120.570 -0.004 0.000 3.035 80 I HA 0.248 4.429 4.170 0.018 0.000 0.271 80 I C 1.777 177.906 176.117 0.019 0.000 1.190 80 I CA 0.852 62.157 61.300 0.008 0.000 1.472 80 I CB 0.424 38.446 38.000 0.036 0.000 1.116 80 I HN 0.917 nan 8.210 nan 0.000 0.443 81 G N 2.883 111.702 108.800 0.032 0.000 2.207 81 G HA2 -0.183 3.788 3.960 0.018 0.000 0.216 81 G HA3 -0.183 3.788 3.960 0.018 0.000 0.216 81 G C 0.028 174.944 174.900 0.026 0.000 1.053 81 G CA 0.199 45.314 45.100 0.026 0.000 0.764 81 G HN 0.454 nan 8.290 nan 0.000 0.495 82 I N -3.032 117.568 120.570 0.049 0.000 3.170 82 I HA 0.941 5.122 4.170 0.018 0.000 0.312 82 I C -0.411 175.741 176.117 0.059 0.000 1.085 82 I CA -1.986 59.340 61.300 0.043 0.000 0.999 82 I CB 1.767 39.799 38.000 0.053 0.000 1.233 82 I HN -0.118 nan 8.210 nan 0.000 0.467 83 L N 1.863 123.118 121.223 0.053 0.000 2.362 83 L HA 0.509 4.860 4.340 0.018 0.000 0.275 83 L C -0.101 176.816 176.870 0.080 0.000 0.998 83 L CA -0.126 54.752 54.840 0.063 0.000 0.820 83 L CB 1.537 43.628 42.059 0.054 0.000 1.270 83 L HN 0.675 nan 8.230 nan 0.000 0.415 84 E N 1.161 121.413 120.200 0.087 0.000 2.280 84 E HA 0.119 4.480 4.350 0.018 0.000 0.264 84 E C 0.197 176.869 176.600 0.119 0.000 1.064 84 E CA -0.392 56.080 56.400 0.120 0.000 0.900 84 E CB 0.834 30.603 29.700 0.114 0.000 1.123 84 E HN 0.710 nan 8.360 nan 0.000 0.418 85 H N 1.810 120.930 119.070 0.083 0.000 2.497 85 H HA -0.044 4.524 4.556 0.020 0.000 0.282 85 H C 0.222 175.472 175.328 -0.129 0.000 1.003 85 H CA 0.359 56.394 56.048 -0.021 0.000 1.307 85 H CB 0.245 30.003 29.762 -0.006 0.000 1.437 85 H HN 0.545 nan 8.280 nan 0.000 0.544 86 H N 0.412 119.397 119.070 -0.142 0.000 2.836 86 H HA 0.074 4.640 4.556 0.015 0.000 0.368 86 H C -0.530 174.657 175.328 -0.235 0.000 1.164 86 H CA 0.454 56.412 56.048 -0.149 0.000 1.425 86 H CB 0.304 30.077 29.762 0.018 0.000 1.414 86 H HN 0.250 nan 8.280 nan 0.000 0.614 87 H N 2.485 121.168 119.070 -0.644 0.000 2.538 87 H HA 0.252 4.818 4.556 0.017 0.000 0.353 87 H C 0.098 175.270 175.328 -0.260 0.000 1.109 87 H CA -0.174 55.664 56.048 -0.351 0.000 1.192 87 H CB 0.865 30.410 29.762 -0.361 0.000 1.555 87 H HN 0.809 nan 8.280 nan 0.000 0.518 88 H N 0.692 119.777 119.070 0.024 0.000 1.452 88 H HA -0.226 4.342 4.556 0.021 0.000 0.090 88 H C 0.371 175.930 175.328 0.384 0.000 1.904 88 H CA 1.238 57.314 56.048 0.048 0.000 1.901 88 H CB -0.399 29.184 29.762 -0.299 0.000 2.257 88 H HN 0.950 nan 8.280 nan 0.000 0.961 89 H N -0.046 119.082 119.070 0.098 0.000 2.526 89 H HA 0.115 4.676 4.556 0.008 0.000 0.274 89 H C 0.862 176.337 175.328 0.244 0.000 0.999 89 H CA 0.158 56.267 56.048 0.103 0.000 1.157 89 H CB 0.001 29.715 29.762 -0.080 0.000 1.407 89 H HN 0.339 nan 8.280 nan 0.000 0.568 90 H N 0.000 119.233 119.070 0.272 0.000 2.539 90 H HA 0.000 4.568 4.556 0.020 0.000 0.296 90 H CA 0.000 56.200 56.048 0.253 0.000 1.023 90 H CB 0.000 29.872 29.762 0.183 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496