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_A 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 0.000 176.187 176.300 -0.188 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 0.836 109.579 108.800 -0.095 0.000 2.519 3 G HA2 0.410 4.353 3.960 -0.028 0.000 0.292 3 G HA3 0.410 4.353 3.960 -0.028 0.000 0.292 3 G C -1.548 173.360 174.900 0.014 0.000 1.507 3 G CA -0.103 44.937 45.100 -0.099 0.000 0.806 3 G HN 0.176 nan 8.290 nan 0.000 0.523 4 V N 1.195 121.093 119.914 -0.027 0.000 2.508 4 V HA 0.587 4.691 4.120 -0.028 0.000 0.281 4 V C -0.478 175.614 176.094 -0.003 0.000 1.041 4 V CA -0.634 61.618 62.300 -0.081 0.000 1.016 4 V CB 0.397 31.984 31.823 -0.393 0.000 0.984 4 V HN 0.779 nan 8.190 nan 0.000 0.478 5 Y N 5.832 126.119 120.300 -0.021 0.000 2.336 5 Y HA 0.520 5.053 4.550 -0.028 0.000 0.335 5 Y C 0.179 176.088 175.900 0.016 0.000 1.046 5 Y CA -0.303 57.797 58.100 0.001 0.000 1.198 5 Y CB 1.349 39.812 38.460 0.004 0.000 1.182 5 Y HN 0.602 nan 8.280 nan 0.000 0.502 6 V N 8.815 128.484 119.914 -0.410 0.000 2.508 6 V HA -0.010 4.093 4.120 -0.028 0.000 0.281 6 V C 0.713 176.696 176.094 -0.185 0.000 1.041 6 V CA 0.259 62.423 62.300 -0.226 0.000 1.016 6 V CB 1.031 32.739 31.823 -0.190 0.000 0.984 6 V HN 0.978 nan 8.190 nan 0.000 0.478 7 L N 3.421 124.658 121.223 0.024 0.000 2.609 7 L HA 0.351 4.675 4.340 -0.028 0.000 0.230 7 L C 0.797 177.699 176.870 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 0.169 0.000 1.139 7 L HN 0.789 nan 8.230 nan 0.000 0.490 8 S N -1.428 114.283 115.700 0.019 0.000 2.567 8 S HA 0.599 5.053 4.470 -0.028 0.000 0.270 8 S C -1.626 172.961 174.600 -0.022 0.000 1.152 8 S CA -0.543 57.658 58.200 0.001 0.000 0.835 8 S CB 1.871 65.081 63.200 0.018 0.000 1.115 8 S HN -0.236 nan 8.310 nan 0.000 0.459 9 V N 3.373 123.260 119.914 -0.045 0.000 2.612 9 V HA 0.459 4.562 4.120 -0.028 0.000 0.301 9 V C -0.153 175.908 176.094 -0.054 0.000 1.059 9 V CA -0.857 61.407 62.300 -0.061 0.000 0.886 9 V CB 1.742 33.496 31.823 -0.115 0.000 1.007 9 V HN 0.932 nan 8.190 nan 0.000 0.426 10 K N 2.072 122.452 120.400 -0.034 0.000 2.286 10 K HA 0.109 4.412 4.320 -0.028 0.000 0.256 10 K C 1.126 177.705 176.600 -0.035 0.000 0.999 10 K CA 0.169 56.440 56.287 -0.026 0.000 0.908 10 K CB 0.880 33.373 32.500 -0.012 0.000 0.981 10 K HN 0.912 nan 8.250 nan 0.000 0.500 11 E N 0.227 120.411 120.200 -0.027 0.000 2.230 11 E HA -0.124 4.209 4.350 -0.028 0.000 0.192 11 E C -0.150 176.438 176.600 -0.020 0.000 0.987 11 E CA 1.090 57.474 56.400 -0.027 0.000 0.841 11 E CB -0.042 29.646 29.700 -0.019 0.000 0.783 11 E HN 0.583 nan 8.360 nan 0.000 0.481 12 D N 1.514 121.905 120.400 -0.015 0.000 2.889 12 D HA 0.122 4.745 4.640 -0.028 0.000 0.243 12 D C -0.040 176.253 176.300 -0.011 0.000 1.270 12 D CA -0.432 53.562 54.000 -0.010 0.000 0.838 12 D CB 0.551 41.348 40.800 -0.006 0.000 1.040 12 D HN 0.174 nan 8.370 nan 0.000 0.480 13 V N -5.177 114.728 119.914 -0.015 0.000 3.078 13 V HA 0.533 4.637 4.120 -0.028 0.000 0.311 13 V C -2.014 174.069 176.094 -0.018 0.000 1.138 13 V CA -2.115 60.176 62.300 -0.015 0.000 1.007 13 V CB 1.604 33.418 31.823 -0.016 0.000 1.045 13 V HN -0.262 nan 8.190 nan 0.000 0.432 14 P HA -0.068 nan 4.420 nan 0.000 0.212 14 P C 1.240 178.527 177.300 -0.021 0.000 1.178 14 P CA 2.482 65.574 63.100 -0.014 0.000 0.915 14 P CB -0.042 31.651 31.700 -0.011 0.000 0.788 15 A N -0.529 122.272 122.820 -0.031 0.000 2.215 15 A HA 0.171 4.474 4.320 -0.028 0.000 0.208 15 A C 1.920 179.468 177.584 -0.060 0.000 1.296 15 A CA 0.895 52.903 52.037 -0.049 0.000 0.918 15 A CB -1.541 17.420 19.000 -0.065 0.000 0.806 15 A HN 0.184 nan 8.150 nan 0.000 0.490 16 A N -1.054 121.737 122.820 -0.049 0.000 2.131 16 A HA 0.154 4.458 4.320 -0.028 0.000 0.220 16 A C 1.843 179.373 177.584 -0.091 0.000 1.158 16 A CA 1.731 53.728 52.037 -0.067 0.000 0.665 16 A CB -0.267 18.707 19.000 -0.043 0.000 0.795 16 A HN 0.977 nan 8.150 nan 0.000 0.460 17 G N -1.861 106.920 108.800 -0.032 0.000 3.314 17 G HA2 0.296 4.240 3.960 -0.028 0.000 0.230 17 G HA3 0.296 4.240 3.960 -0.028 0.000 0.230 17 G C 0.984 175.984 174.900 0.165 0.000 1.058 17 G CA 0.459 45.601 45.100 0.069 0.000 0.926 17 G HN 0.205 nan 8.290 nan 0.000 0.564 18 I N 1.250 121.844 120.570 0.039 0.000 2.188 18 I HA 0.176 4.330 4.170 -0.028 0.000 0.237 18 I C 1.085 177.165 176.117 -0.061 0.000 1.073 18 I CA 0.751 62.045 61.300 -0.010 0.000 1.359 18 I CB -1.307 36.651 38.000 -0.070 0.000 1.083 18 I HN -0.049 nan 8.210 nan 0.000 0.412 19 L N 1.577 122.708 121.223 -0.153 0.000 2.260 19 L HA 0.229 4.552 4.340 -0.028 0.000 0.289 19 L C -0.444 176.410 176.870 -0.027 0.000 1.057 19 L CA -0.206 54.496 54.840 -0.229 0.000 0.811 19 L CB 0.336 42.227 42.059 -0.280 0.000 1.184 19 L HN 0.179 nan 8.230 nan 0.000 0.429 20 H N 1.466 120.483 119.070 -0.089 0.000 2.525 20 H HA 0.520 5.060 4.556 -0.027 0.000 0.340 20 H C 0.177 175.514 175.328 0.015 0.000 1.168 20 H CA -0.415 55.634 56.048 0.002 0.000 1.247 20 H CB 1.555 31.364 29.762 0.077 0.000 1.568 20 H HN 0.713 nan 8.280 nan 0.000 0.536 21 A N 0.737 123.593 122.820 0.061 0.000 2.531 21 A HA 0.409 4.712 4.320 -0.028 0.000 0.236 21 A C 1.334 178.916 177.584 -0.004 0.000 1.062 21 A CA 0.738 52.777 52.037 0.003 0.000 0.760 21 A CB -0.928 18.082 19.000 0.017 0.000 0.995 21 A HN 1.208 nan 8.150 nan 0.000 0.501 22 G N 1.730 110.408 108.800 -0.203 0.000 2.131 22 G HA2 -0.143 3.801 3.960 -0.028 0.000 0.223 22 G HA3 -0.143 3.801 3.960 -0.028 0.000 0.223 22 G C -0.245 174.438 174.900 -0.361 0.000 0.990 22 G CA 0.220 45.122 45.100 -0.330 0.000 0.671 22 G HN 0.836 nan 8.290 nan 0.000 0.521 23 D N -0.709 119.510 120.400 -0.301 0.000 2.385 23 D HA 0.619 5.243 4.640 -0.028 0.000 0.254 23 D C -0.110 176.082 176.300 -0.180 0.000 1.053 23 D CA -0.402 53.560 54.000 -0.063 0.000 0.992 23 D CB 1.939 42.871 40.800 0.220 0.000 1.145 23 D HN 0.160 nan 8.370 nan 0.000 0.523 24 L N 2.123 123.348 121.223 0.005 0.000 2.417 24 L HA 0.261 4.585 4.340 -0.028 0.000 0.259 24 L C -0.889 176.005 176.870 0.040 0.000 1.023 24 L CA -0.544 54.300 54.840 0.008 0.000 0.901 24 L CB 0.547 42.633 42.059 0.046 0.000 1.227 24 L HN 0.203 nan 8.230 nan 0.000 0.454 25 I N 3.938 124.510 120.570 0.005 0.000 2.671 25 I HA 0.053 4.206 4.170 -0.028 0.000 0.285 25 I C 1.428 177.544 176.117 -0.002 0.000 1.148 25 I CA 0.563 61.887 61.300 0.040 0.000 1.386 25 I CB 0.117 38.075 38.000 -0.070 0.000 1.406 25 I HN 0.726 nan 8.210 nan 0.000 0.540 26 T N 2.186 116.739 114.554 -0.002 0.000 3.046 26 T HA 0.189 4.523 4.350 -0.028 0.000 0.242 26 T C 0.713 175.285 174.700 -0.213 0.000 1.018 26 T CA -0.049 61.938 62.100 -0.189 0.000 1.131 26 T CB 0.639 69.418 68.868 -0.148 0.000 0.904 26 T HN 0.411 nan 8.240 nan 0.000 0.459 27 E N 0.837 121.056 120.200 0.030 0.000 2.195 27 E HA 0.598 4.931 4.350 -0.028 0.000 0.271 27 E C -1.525 175.226 176.600 0.252 0.000 0.923 27 E CA -0.801 55.659 56.400 0.100 0.000 0.790 27 E CB 2.469 32.194 29.700 0.042 0.000 1.155 27 E HN 0.329 nan 8.360 nan 0.000 0.402 28 I N 2.939 123.649 120.570 0.234 0.000 2.493 28 I HA 0.192 4.346 4.170 -0.028 0.000 0.279 28 I C -0.999 175.001 176.117 -0.195 0.000 1.045 28 I CA -0.291 61.038 61.300 0.048 0.000 1.106 28 I CB 0.390 38.359 38.000 -0.052 0.000 1.216 28 I HN 0.358 nan 8.210 nan 0.000 0.459 29 D N 6.005 126.355 120.400 -0.083 0.000 2.697 29 D HA -0.173 4.451 4.640 -0.028 0.000 0.238 29 D C 1.167 177.448 176.300 -0.031 0.000 1.152 29 D CA 1.723 55.697 54.000 -0.044 0.000 0.666 29 D CB -0.997 39.793 40.800 -0.017 0.000 1.037 29 D HN 1.264 nan 8.370 nan 0.000 0.423 30 G N -0.428 108.371 108.800 -0.002 0.000 2.187 30 G HA2 -0.353 3.591 3.960 -0.028 0.000 0.261 30 G HA3 -0.353 3.591 3.960 -0.028 0.000 0.261 30 G C 0.147 175.049 174.900 0.003 0.000 1.000 30 G CA 0.474 45.578 45.100 0.007 0.000 0.718 30 G HN 0.417 nan 8.290 nan 0.000 0.519 31 Q N 0.444 120.238 119.800 -0.009 0.000 2.322 31 Q HA 0.607 4.930 4.340 -0.028 0.000 0.265 31 Q C 0.294 176.365 176.000 0.119 0.000 0.985 31 Q CA 0.151 55.969 55.803 0.025 0.000 0.849 31 Q CB 1.713 30.413 28.738 -0.064 0.000 1.274 31 Q HN 0.652 nan 8.270 nan 0.000 0.449 32 S N 2.388 118.124 115.700 0.061 0.000 2.565 32 S HA 0.850 5.303 4.470 -0.028 0.000 0.290 32 S C -0.485 174.145 174.600 0.050 0.000 1.150 32 S CA -0.556 57.590 58.200 -0.089 0.000 1.058 32 S CB 0.641 63.759 63.200 -0.137 0.000 1.032 32 S HN 0.351 nan 8.310 nan 0.000 0.510 33 F N -0.076 119.875 119.950 0.001 0.000 2.565 33 F HA 0.654 5.168 4.527 -0.021 0.000 0.313 33 F C 0.733 176.529 175.800 -0.007 0.000 1.091 33 F CA -1.284 56.720 58.000 0.007 0.000 0.915 33 F CB 1.201 40.221 39.000 0.033 0.000 1.208 33 F HN 0.417 nan 8.300 nan 0.000 0.453 34 K N 1.048 121.522 120.400 0.124 0.000 2.021 34 K HA 0.029 4.332 4.320 -0.028 0.000 0.205 34 K C 0.774 177.426 176.600 0.085 0.000 1.047 34 K CA 1.308 57.626 56.287 0.051 0.000 0.943 34 K CB -0.216 32.311 32.500 0.044 0.000 0.725 34 K HN 0.803 nan 8.250 nan 0.000 0.439 35 S N -0.406 115.369 115.700 0.125 0.000 2.722 35 S HA 0.251 4.704 4.470 -0.028 0.000 0.292 35 S C 1.085 175.757 174.600 0.120 0.000 1.135 35 S CA -0.683 57.560 58.200 0.072 0.000 1.003 35 S CB 1.887 65.104 63.200 0.029 0.000 1.067 35 S HN 0.033 nan 8.310 nan 0.000 0.546 36 S N 0.662 116.336 115.700 -0.044 0.000 2.406 36 S HA -0.071 4.382 4.470 -0.028 0.000 0.228 36 S C 2.009 176.572 174.600 -0.062 0.000 1.020 36 S CA 0.513 58.674 58.200 -0.064 0.000 0.965 36 S CB -0.419 62.641 63.200 -0.234 0.000 0.798 36 S HN 0.628 nan 8.310 nan 0.000 0.488 37 Q N 1.555 121.316 119.800 -0.065 0.000 2.029 37 Q HA -0.214 4.110 4.340 -0.028 0.000 0.209 37 Q C 2.156 178.092 176.000 -0.105 0.000 0.999 37 Q CA 1.535 57.284 55.803 -0.091 0.000 0.857 37 Q CB -0.701 27.998 28.738 -0.065 0.000 0.926 37 Q HN 0.665 nan 8.270 nan 0.000 0.415 38 E N -0.314 119.846 120.200 -0.067 0.000 2.082 38 E HA -0.253 4.080 4.350 -0.028 0.000 0.215 38 E C 1.917 178.398 176.600 -0.199 0.000 1.048 38 E CA 1.594 57.944 56.400 -0.084 0.000 0.869 38 E CB -0.410 29.285 29.700 -0.009 0.000 0.773 38 E HN 0.321 nan 8.360 nan 0.000 0.466 39 F N 0.960 120.530 119.950 -0.634 0.000 2.111 39 F HA -0.305 4.212 4.527 -0.018 0.000 0.300 39 F C 2.182 177.768 175.800 -0.357 0.000 1.088 39 F CA 1.566 59.151 58.000 -0.692 0.000 1.243 39 F CB -0.055 38.455 39.000 -0.818 0.000 0.996 39 F HN 0.132 nan 8.300 nan 0.000 0.483 40 I N 0.160 120.603 120.570 -0.211 0.000 2.179 40 I HA -0.268 3.885 4.170 -0.028 0.000 0.242 40 I C 2.014 177.845 176.117 -0.477 0.000 1.088 40 I CA 1.410 62.468 61.300 -0.403 0.000 1.357 40 I CB -1.561 36.220 38.000 -0.365 0.000 1.051 40 I HN 0.188 nan 8.210 nan 0.000 0.409 41 D N 0.335 120.593 120.400 -0.236 0.000 2.081 41 D HA -0.246 4.378 4.640 -0.028 0.000 0.194 41 D C 2.131 178.391 176.300 -0.067 0.000 0.986 41 D CA 1.307 55.250 54.000 -0.095 0.000 0.837 41 D CB -0.907 39.869 40.800 -0.040 0.000 0.985 41 D HN 0.270 nan 8.370 nan 0.000 0.448 42 Y N 1.775 121.960 120.300 -0.192 0.000 2.029 42 Y HA -0.331 4.205 4.550 -0.023 0.000 0.269 42 Y C 2.447 178.235 175.900 -0.188 0.000 1.201 42 Y CA 1.824 59.815 58.100 -0.183 0.000 1.115 42 Y CB -0.515 37.802 38.460 -0.238 0.000 0.945 42 Y HN -0.049 nan 8.280 nan 0.000 0.497 43 I N -0.961 119.544 120.570 -0.109 0.000 2.127 43 I HA -0.405 3.748 4.170 -0.028 0.000 0.241 43 I C 2.165 178.255 176.117 -0.046 0.000 1.075 43 I CA 1.988 63.205 61.300 -0.139 0.000 1.334 43 I CB -0.918 36.934 38.000 -0.248 0.000 1.040 43 I HN 0.355 nan 8.210 nan 0.000 0.405 44 H N 0.238 119.226 119.070 -0.136 0.000 2.554 44 H HA -0.130 4.414 4.556 -0.021 0.000 0.290 44 H C 2.300 177.557 175.328 -0.118 0.000 1.058 44 H CA 0.976 56.960 56.048 -0.106 0.000 1.224 44 H CB 0.174 29.884 29.762 -0.085 0.000 1.359 44 H HN 0.468 nan 8.280 nan 0.000 0.589 45 S N -0.405 115.263 115.700 -0.053 0.000 2.499 45 S HA 0.042 4.495 4.470 -0.028 0.000 0.225 45 S C 0.912 175.419 174.600 -0.155 0.000 1.050 45 S CA -0.455 57.672 58.200 -0.123 0.000 0.928 45 S CB 0.561 63.644 63.200 -0.195 0.000 0.803 45 S HN 0.018 nan 8.310 nan 0.000 0.506 46 K N 2.052 122.336 120.400 -0.193 0.000 2.234 46 K HA 0.206 4.510 4.320 -0.028 0.000 0.251 46 K C 0.045 176.589 176.600 -0.093 0.000 1.011 46 K CA -0.040 56.150 56.287 -0.163 0.000 0.889 46 K CB 0.320 32.726 32.500 -0.158 0.000 1.011 46 K HN 0.329 nan 8.250 nan 0.000 0.505 47 K N 0.690 121.046 120.400 -0.073 0.000 2.123 47 K HA 0.203 4.506 4.320 -0.028 0.000 0.248 47 K C -0.284 176.294 176.600 -0.038 0.000 0.969 47 K CA -0.594 55.662 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 1.567 121.463 119.914 -0.030 0.000 3.287 48 V HA 0.064 4.167 4.120 -0.028 0.000 0.306 48 V C 1.599 177.682 176.094 -0.018 0.000 1.103 48 V CA 1.286 63.573 62.300 -0.022 0.000 1.159 48 V CB 0.512 32.324 31.823 -0.018 0.000 1.036 48 V HN 1.149 nan 8.190 nan 0.000 0.487 49 G N 1.772 110.563 108.800 -0.014 0.000 2.205 49 G HA2 -0.281 3.662 3.960 -0.028 0.000 0.269 49 G HA3 -0.281 3.662 3.960 -0.028 0.000 0.269 49 G C 0.004 174.899 174.900 -0.009 0.000 0.977 49 G CA 0.668 45.762 45.100 -0.010 0.000 0.652 49 G HN 0.799 nan 8.290 nan 0.000 0.539 50 D N 0.073 120.465 120.400 -0.013 0.000 2.369 50 D HA 0.519 5.142 4.640 -0.028 0.000 0.241 50 D C 0.608 176.907 176.300 -0.001 0.000 1.271 50 D CA 1.063 55.057 54.000 -0.010 0.000 0.942 50 D CB 0.428 41.216 40.800 -0.020 0.000 1.129 50 D HN 0.077 nan 8.370 nan 0.000 0.476 51 T N 0.412 114.972 114.554 0.008 0.000 3.009 51 T HA 0.454 4.788 4.350 -0.028 0.000 0.346 51 T C -0.383 174.338 174.700 0.035 0.000 1.092 51 T CA -0.793 61.318 62.100 0.018 0.000 1.080 51 T CB 0.371 69.248 68.868 0.016 0.000 1.037 51 T HN 0.238 nan 8.240 nan 0.000 0.487 52 V N 0.691 120.631 119.914 0.044 0.000 2.973 52 V HA 0.745 4.849 4.120 -0.028 0.000 0.314 52 V C -0.042 176.087 176.094 0.058 0.000 1.066 52 V CA -1.229 61.114 62.300 0.072 0.000 1.021 52 V CB 1.445 33.328 31.823 0.101 0.000 1.076 52 V HN 0.559 nan 8.190 nan 0.000 0.462 53 K N 2.246 122.683 120.400 0.063 0.000 2.281 53 K HA 0.626 4.930 4.320 -0.028 0.000 0.272 53 K C -1.050 175.595 176.600 0.076 0.000 1.048 53 K CA -0.254 56.069 56.287 0.062 0.000 0.898 53 K CB 0.603 33.135 32.500 0.055 0.000 1.128 53 K HN 0.780 nan 8.250 nan 0.000 0.460 54 I N 3.921 124.552 120.570 0.101 0.000 2.377 54 I HA 0.279 4.433 4.170 -0.028 0.000 0.293 54 I C -0.312 175.925 176.117 0.200 0.000 0.987 54 I CA -0.724 60.669 61.300 0.155 0.000 1.185 54 I CB 1.643 39.725 38.000 0.137 0.000 1.341 54 I HN 0.467 nan 8.210 nan 0.000 0.455 55 K N 7.427 127.953 120.400 0.210 0.000 2.527 55 K HA 0.310 4.614 4.320 -0.028 0.000 0.240 55 K C -1.219 175.518 176.600 0.228 0.000 0.989 55 K CA -0.571 55.832 56.287 0.192 0.000 0.985 55 K CB 0.663 33.215 32.500 0.087 0.000 1.221 55 K HN 0.465 nan 8.250 nan 0.000 0.458 56 Y N 0.595 120.912 120.300 0.028 0.000 2.565 56 Y HA 0.591 5.126 4.550 -0.024 0.000 0.325 56 Y C -0.907 175.001 175.900 0.014 0.000 1.221 56 Y CA -1.534 56.576 58.100 0.017 0.000 1.316 56 Y CB 0.728 39.202 38.460 0.023 0.000 1.404 56 Y HN 0.177 nan 8.280 nan 0.000 0.527 57 K N 0.663 121.043 120.400 -0.034 0.000 2.502 57 K HA 0.204 4.507 4.320 -0.028 0.000 0.254 57 K C -1.875 174.720 176.600 -0.009 0.000 0.947 57 K CA -0.806 55.406 56.287 -0.125 0.000 0.834 57 K CB 0.445 32.914 32.500 -0.051 0.000 1.112 57 K HN 0.852 nan 8.250 nan 0.000 0.427 58 H N 2.840 121.790 119.070 -0.200 0.000 2.821 58 H HA 0.259 4.798 4.556 -0.028 0.000 0.262 58 H C 0.893 176.191 175.328 -0.050 0.000 1.402 58 H CA 1.262 57.273 56.048 -0.061 0.000 1.293 58 H CB 0.281 30.005 29.762 -0.063 0.000 1.533 58 H HN 0.952 nan 8.280 nan 0.000 0.528 59 G N 4.305 113.016 108.800 -0.148 0.000 3.329 59 G HA2 -0.389 3.555 3.960 -0.028 0.000 0.220 59 G HA3 -0.389 3.555 3.960 -0.028 0.000 0.220 59 G C 0.824 175.682 174.900 -0.070 0.000 1.358 59 G CA 0.578 45.595 45.100 -0.140 0.000 0.856 59 G HN 0.816 nan 8.290 nan 0.000 0.551 60 N N -0.499 118.164 118.700 -0.061 0.000 1.961 60 N HA 0.051 4.774 4.740 -0.028 0.000 0.219 60 N C -0.307 175.171 175.510 -0.053 0.000 1.432 60 N CA 0.236 53.257 53.050 -0.049 0.000 0.747 60 N CB -0.039 38.423 38.487 -0.042 0.000 1.121 60 N HN 0.607 nan 8.380 nan 0.000 0.575 61 K N 1.079 121.443 120.400 -0.060 0.000 2.156 61 K HA 0.310 4.613 4.320 -0.028 0.000 0.271 61 K C -0.583 175.939 176.600 -0.130 0.000 0.995 61 K CA -0.397 55.845 56.287 -0.075 0.000 0.890 61 K CB 1.578 34.045 32.500 -0.055 0.000 1.073 61 K HN 0.083 nan 8.250 nan 0.000 0.454 62 N N 3.198 121.825 118.700 -0.121 0.000 2.482 62 N HA 0.011 4.734 4.740 -0.028 0.000 0.242 62 N C -0.555 174.845 175.510 -0.183 0.000 1.100 62 N CA -0.176 52.790 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 0.413 nan 8.380 nan 0.000 0.508 63 E N 1.464 121.459 120.200 -0.342 0.000 2.601 63 E HA 0.433 4.767 4.350 -0.028 0.000 0.250 63 E C -0.287 176.206 176.600 -0.179 0.000 1.099 63 E CA -0.402 55.777 56.400 -0.368 0.000 0.968 63 E CB 1.424 30.628 29.700 -0.827 0.000 1.290 63 E HN 0.484 nan 8.360 nan 0.000 0.505 64 E N -1.073 119.149 120.200 0.037 0.000 2.405 64 E HA 0.494 4.828 4.350 -0.028 0.000 0.283 64 E C -2.104 174.619 176.600 0.205 0.000 1.140 64 E CA -0.297 56.213 56.400 0.183 0.000 0.904 64 E CB 1.292 31.040 29.700 0.080 0.000 1.209 64 E HN 0.518 nan 8.360 nan 0.000 0.428 65 A N 1.400 124.328 122.820 0.180 0.000 2.540 65 A HA 0.712 5.015 4.320 -0.028 0.000 0.291 65 A C -1.546 176.082 177.584 0.074 0.000 1.083 65 A CA -0.460 51.644 52.037 0.111 0.000 0.650 65 A CB 1.859 20.923 19.000 0.106 0.000 1.292 65 A HN 0.295 nan 8.150 nan 0.000 0.435 66 S N 0.303 116.032 115.700 0.048 0.000 2.498 66 S HA 0.676 5.130 4.470 -0.028 0.000 0.317 66 S C -0.564 174.049 174.600 0.022 0.000 1.090 66 S CA -0.265 57.957 58.200 0.037 0.000 1.089 66 S CB 0.478 63.698 63.200 0.034 0.000 0.997 66 S HN 0.474 nan 8.310 nan 0.000 0.470 67 I N 2.425 123.006 120.570 0.018 0.000 2.562 67 I HA 0.443 4.596 4.170 -0.028 0.000 0.301 67 I C 0.024 176.145 176.117 0.006 0.000 1.003 67 I CA -0.867 60.436 61.300 0.005 0.000 1.127 67 I CB 1.727 39.725 38.000 -0.003 0.000 1.304 67 I HN 0.365 nan 8.210 nan 0.000 0.446 68 K N 6.019 126.419 120.400 0.001 0.000 2.292 68 K HA 0.469 4.772 4.320 -0.028 0.000 0.270 68 K C -0.267 176.330 176.600 -0.005 0.000 1.062 68 K CA -0.507 55.780 56.287 -0.001 0.000 0.916 68 K CB 0.599 33.099 32.500 -0.001 0.000 1.166 68 K HN 0.489 nan 8.250 nan 0.000 0.458 69 L N 1.794 123.012 121.223 -0.007 0.000 2.347 69 L HA 0.023 4.347 4.340 -0.028 0.000 0.249 69 L C 0.929 177.794 176.870 -0.009 0.000 1.260 69 L CA 0.592 55.425 54.840 -0.012 0.000 0.815 69 L CB -0.056 41.992 42.059 -0.018 0.000 1.096 69 L HN 0.803 nan 8.230 nan 0.000 0.604 70 T N -1.804 112.746 114.554 -0.007 0.000 2.648 70 T HA 0.490 4.823 4.350 -0.028 0.000 0.300 70 T C -1.903 172.797 174.700 -0.000 0.000 1.751 70 T CA -0.100 61.997 62.100 -0.005 0.000 0.959 70 T CB 0.747 69.613 68.868 -0.003 0.000 1.888 70 T HN 0.723 nan 8.240 nan 0.000 0.480 71 A N 2.714 125.534 122.820 -0.000 0.000 2.478 71 A HA 0.508 4.812 4.320 -0.028 0.000 0.327 71 A C 1.724 179.314 177.584 0.010 0.000 1.431 71 A CA -0.614 51.424 52.037 0.003 0.000 1.014 71 A CB -0.639 18.359 19.000 -0.004 0.000 1.143 71 A HN 0.940 nan 8.150 nan 0.000 0.532 72 I N -0.375 120.208 120.570 0.021 0.000 3.083 72 I HA -0.035 4.118 4.170 -0.028 0.000 0.273 72 I C 0.173 176.307 176.117 0.029 0.000 1.297 72 I CA 1.070 62.387 61.300 0.028 0.000 1.452 72 I CB -1.419 36.607 38.000 0.044 0.000 1.078 72 I HN 0.560 nan 8.210 nan 0.000 0.484 73 D N 2.180 122.594 120.400 0.023 0.000 3.093 73 D HA 0.193 4.817 4.640 -0.028 0.000 0.200 73 D C 1.033 177.339 176.300 0.009 0.000 1.344 73 D CA 0.078 54.090 54.000 0.020 0.000 1.133 73 D CB 0.023 40.837 40.800 0.023 0.000 1.188 73 D HN 0.261 nan 8.370 nan 0.000 0.583 74 K N -1.624 118.779 120.400 0.004 0.000 2.511 74 K HA 0.263 4.566 4.320 -0.028 0.000 0.209 74 K C 0.923 177.519 176.600 -0.007 0.000 1.301 74 K CA -0.426 55.860 56.287 -0.001 0.000 0.967 74 K CB 0.552 33.053 32.500 0.001 0.000 1.109 74 K HN -0.115 nan 8.250 nan 0.000 0.561 75 K N 1.427 121.820 120.400 -0.012 0.000 2.569 75 K HA 0.091 4.394 4.320 -0.028 0.000 0.193 75 K C 0.894 177.477 176.600 -0.028 0.000 1.026 75 K CA 0.781 57.055 56.287 -0.022 0.000 1.093 75 K CB -0.011 32.471 32.500 -0.030 0.000 0.849 75 K HN 0.563 nan 8.250 nan 0.000 0.509 76 G N 1.497 110.285 108.800 -0.021 0.000 2.175 76 G HA2 -0.301 3.643 3.960 -0.028 0.000 0.265 76 G HA3 -0.301 3.643 3.960 -0.028 0.000 0.265 76 G C 0.301 175.184 174.900 -0.029 0.000 0.979 76 G CA 0.809 45.896 45.100 -0.022 0.000 0.663 76 G HN 0.314 nan 8.290 nan 0.000 0.533 77 T N 3.007 117.538 114.554 -0.038 0.000 2.939 77 T HA 0.373 4.706 4.350 -0.028 0.000 0.319 77 T C -1.732 172.961 174.700 -0.012 0.000 1.082 77 T CA 0.548 62.615 62.100 -0.056 0.000 1.133 77 T CB 1.191 70.008 68.868 -0.084 0.000 1.019 77 T HN 0.299 nan 8.240 nan 0.000 0.548 78 P HA 0.409 nan 4.420 nan 0.000 0.287 78 P C -0.337 176.999 177.300 0.060 0.000 1.307 78 P CA -0.200 62.910 63.100 0.017 0.000 0.777 78 P CB 0.903 32.599 31.700 -0.007 0.000 0.883 79 G N 2.156 110.971 108.800 0.025 0.000 2.695 79 G HA2 0.466 4.409 3.960 -0.028 0.000 0.290 79 G HA3 0.466 4.409 3.960 -0.028 0.000 0.290 79 G C 0.266 175.163 174.900 -0.005 0.000 1.410 79 G CA -0.709 44.400 45.100 0.015 0.000 0.844 79 G HN 0.303 nan 8.290 nan 0.000 0.478 80 I N 0.181 120.748 120.570 -0.004 0.000 3.265 80 I HA 0.250 4.404 4.170 -0.028 0.000 0.282 80 I C 1.773 177.902 176.117 0.019 0.000 1.207 80 I CA 0.841 62.146 61.300 0.008 0.000 1.449 80 I CB 0.433 38.455 38.000 0.037 0.000 1.121 80 I HN 0.917 nan 8.210 nan 0.000 0.442 81 G N 2.897 111.716 108.800 0.032 0.000 2.207 81 G HA2 -0.184 3.759 3.960 -0.028 0.000 0.216 81 G HA3 -0.184 3.759 3.960 -0.028 0.000 0.216 81 G C 0.029 174.944 174.900 0.026 0.000 1.053 81 G CA 0.205 45.321 45.100 0.025 0.000 0.764 81 G HN 0.455 nan 8.290 nan 0.000 0.495 82 I N -3.042 117.558 120.570 0.049 0.000 3.170 82 I HA 0.942 5.095 4.170 -0.028 0.000 0.312 82 I C -0.406 175.746 176.117 0.059 0.000 1.085 82 I CA -1.987 59.339 61.300 0.043 0.000 0.999 82 I CB 1.761 39.793 38.000 0.053 0.000 1.233 82 I HN -0.117 nan 8.210 nan 0.000 0.467 83 L N 1.847 123.102 121.223 0.053 0.000 2.356 83 L HA 0.507 4.831 4.340 -0.028 0.000 0.277 83 L C -0.105 176.813 176.870 0.080 0.000 0.996 83 L CA -0.126 54.752 54.840 0.063 0.000 0.822 83 L CB 1.537 43.629 42.059 0.054 0.000 1.256 83 L HN 0.673 nan 8.230 nan 0.000 0.413 84 E N 1.188 121.440 120.200 0.087 0.000 2.280 84 E HA 0.117 4.450 4.350 -0.028 0.000 0.264 84 E C 0.203 176.875 176.600 0.119 0.000 1.064 84 E CA -0.392 56.080 56.400 0.121 0.000 0.900 84 E CB 0.835 30.604 29.700 0.114 0.000 1.123 84 E HN 0.711 nan 8.360 nan 0.000 0.418 85 H N 1.873 120.993 119.070 0.083 0.000 2.482 85 H HA -0.047 4.492 4.556 -0.028 0.000 0.286 85 H C 0.225 175.476 175.328 -0.129 0.000 1.017 85 H CA 0.374 56.409 56.048 -0.022 0.000 1.322 85 H CB 0.247 30.003 29.762 -0.009 0.000 1.426 85 H HN 0.544 nan 8.280 nan 0.000 0.546 86 H N 0.393 119.375 119.070 -0.146 0.000 2.836 86 H HA 0.076 4.615 4.556 -0.029 0.000 0.368 86 H C -0.530 174.657 175.328 -0.235 0.000 1.164 86 H CA 0.426 56.382 56.048 -0.153 0.000 1.425 86 H CB 0.310 30.081 29.762 0.016 0.000 1.414 86 H HN 0.248 nan 8.280 nan 0.000 0.614 87 H N 2.494 121.181 119.070 -0.638 0.000 2.538 87 H HA 0.251 4.790 4.556 -0.029 0.000 0.353 87 H C 0.104 175.283 175.328 -0.249 0.000 1.109 87 H CA -0.177 55.665 56.048 -0.344 0.000 1.192 87 H CB 0.868 30.415 29.762 -0.358 0.000 1.555 87 H HN 0.809 nan 8.280 nan 0.000 0.518 88 H N 0.692 119.781 119.070 0.032 0.000 1.452 88 H HA -0.227 4.311 4.556 -0.030 0.000 0.090 88 H C 0.370 175.930 175.328 0.387 0.000 1.982 88 H CA 1.243 57.324 56.048 0.053 0.000 1.901 88 H CB -0.397 29.192 29.762 -0.287 0.000 2.257 88 H HN 0.950 nan 8.280 nan 0.000 0.961 89 H N -0.040 119.092 119.070 0.105 0.000 2.526 89 H HA 0.117 4.656 4.556 -0.028 0.000 0.274 89 H C 0.861 176.334 175.328 0.243 0.000 0.999 89 H CA 0.150 56.261 56.048 0.105 0.000 1.157 89 H CB 0.005 29.721 29.762 -0.077 0.000 1.407 89 H HN 0.338 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 4.539 4.556 -0.028 0.000 0.296 90 H CA 0.000 56.199 56.048 0.252 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