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 3l71_1_G DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYENDQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.055 176.117 -0.103 0.000 1.063 2 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 2 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 3 H N 3.777 122.844 119.070 -0.005 0.000 3.046 3 H HA 0.371 4.927 4.556 0.000 0.000 0.262 3 H C -0.415 174.824 175.328 -0.148 0.000 1.044 3 H CA 0.297 56.286 56.048 -0.098 0.000 1.209 3 H CB 0.760 30.419 29.762 -0.171 0.000 1.507 3 H HN 0.330 nan 8.280 nan 0.000 0.507 4 F N 0.577 120.587 119.950 0.100 0.000 2.361 4 F HA 0.395 4.922 4.527 0.000 0.000 0.364 4 F C 1.140 176.957 175.800 0.028 0.000 1.120 4 F CA 0.461 58.494 58.000 0.055 0.000 1.102 4 F CB 1.560 40.583 39.000 0.038 0.000 1.183 4 F HN 0.251 nan 8.300 nan 0.000 0.476 5 G N 2.618 111.562 108.800 0.239 0.000 2.260 5 G HA2 -0.254 3.706 3.960 0.000 0.000 0.179 5 G HA3 -0.254 3.706 3.960 0.000 0.000 0.179 5 G C 0.456 175.400 174.900 0.072 0.000 1.002 5 G CA -0.326 44.854 45.100 0.133 0.000 0.677 5 G HN 0.545 nan 8.290 nan 0.000 0.486 6 N N 0.163 118.899 118.700 0.059 0.000 2.171 6 N HA 0.263 5.003 4.740 0.000 0.000 0.212 6 N C 1.995 177.521 175.510 0.026 0.000 1.184 6 N CA 0.093 53.159 53.050 0.026 0.000 0.888 6 N CB 0.528 39.014 38.487 -0.003 0.000 1.038 6 N HN 0.385 nan 8.380 nan 0.000 0.517 7 L N 0.673 121.916 121.223 0.033 0.000 1.950 7 L HA 0.087 4.427 4.340 0.000 0.000 0.210 7 L C 1.034 177.909 176.870 0.009 0.000 1.079 7 L CA 1.132 55.981 54.840 0.014 0.000 0.754 7 L CB -0.231 41.821 42.059 -0.013 0.000 0.889 7 L HN 0.066 nan 8.230 nan 0.000 0.433 8 A N -0.829 121.998 122.820 0.012 0.000 2.515 8 A HA 0.651 4.971 4.320 0.000 0.000 0.296 8 A C -0.916 176.668 177.584 -0.000 0.000 1.094 8 A CA -0.574 51.465 52.037 0.003 0.000 0.718 8 A CB 1.352 20.352 19.000 -0.001 0.000 1.307 8 A HN 0.171 nan 8.150 nan 0.000 0.408 9 R N 1.081 121.575 120.500 -0.010 0.000 2.235 9 R HA 0.538 4.878 4.340 0.000 0.000 0.338 9 R C -1.596 174.685 176.300 -0.033 0.000 1.087 9 R CA 0.180 56.268 56.100 -0.021 0.000 0.948 9 R CB 0.020 30.307 30.300 -0.021 0.000 1.099 9 R HN 0.426 nan 8.270 nan 0.000 0.483 10 V N 5.743 125.632 119.914 -0.041 0.000 2.555 10 V HA 0.608 4.728 4.120 0.000 0.000 0.302 10 V C -0.039 175.989 176.094 -0.109 0.000 1.038 10 V CA -0.771 61.495 62.300 -0.056 0.000 0.887 10 V CB 1.872 33.676 31.823 -0.031 0.000 0.991 10 V HN 0.744 nan 8.190 nan 0.000 0.434 11 R N 2.165 122.567 120.500 -0.163 0.000 2.673 11 R HA 0.556 4.896 4.340 0.000 0.000 0.281 11 R C -0.400 175.712 176.300 -0.313 0.000 0.991 11 R CA -0.967 54.916 56.100 -0.362 0.000 0.896 11 R CB 1.522 31.450 30.300 -0.620 0.000 1.201 11 R HN 1.006 nan 8.270 nan 0.000 0.457 12 H N 0.262 119.329 119.070 -0.005 0.000 2.903 12 H HA -0.148 4.408 4.556 0.000 0.000 0.285 12 H C -0.601 174.722 175.328 -0.008 0.000 1.231 12 H CA 0.394 56.439 56.048 -0.005 0.000 1.135 12 H CB -1.331 28.432 29.762 0.001 0.000 1.328 12 H HN 0.420 nan 8.280 nan 0.000 0.388 13 I N 1.595 122.197 120.570 0.054 0.000 2.406 13 I HA 0.373 4.543 4.170 0.000 0.000 0.290 13 I C 0.337 176.436 176.117 -0.030 0.000 0.999 13 I CA -0.662 60.651 61.300 0.022 0.000 1.124 13 I CB 1.567 39.571 38.000 0.006 0.000 1.289 13 I HN 0.092 nan 8.210 nan 0.000 0.441 14 I N 5.173 125.705 120.570 -0.062 0.000 2.460 14 I HA 0.476 4.646 4.170 0.000 0.000 0.298 14 I C -0.067 175.860 176.117 -0.316 0.000 0.989 14 I CA -0.420 60.754 61.300 -0.211 0.000 1.173 14 I CB 2.213 40.064 38.000 -0.249 0.000 1.338 14 I HN 0.557 nan 8.210 nan 0.000 0.456 15 T N 1.357 115.639 114.554 -0.454 0.000 2.912 15 T HA 0.633 4.983 4.350 0.000 0.000 0.299 15 T C -1.149 173.253 174.700 -0.498 0.000 1.052 15 T CA -0.803 61.087 62.100 -0.350 0.000 0.996 15 T CB 1.347 70.141 68.868 -0.123 0.000 1.070 15 T HN 0.287 nan 8.240 nan 0.000 0.465 16 Y N 0.349 120.655 120.300 0.011 0.000 2.376 16 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 16 Y C 0.309 176.213 175.900 0.008 0.000 0.965 16 Y CA -0.892 57.214 58.100 0.009 0.000 1.078 16 Y CB 2.479 40.945 38.460 0.010 0.000 1.193 16 Y HN 0.816 nan 8.280 nan 0.000 0.452 17 S N 3.248 119.032 115.700 0.140 0.000 2.546 17 S HA 0.664 5.134 4.470 0.000 0.000 0.274 17 S C -1.207 173.436 174.600 0.071 0.000 1.121 17 S CA -0.878 57.372 58.200 0.084 0.000 0.887 17 S CB 1.518 64.745 63.200 0.045 0.000 1.094 17 S HN 0.461 nan 8.310 nan 0.000 0.474 18 L N 1.763 123.017 121.223 0.052 0.000 2.331 18 L HA 0.551 4.891 4.340 0.000 0.000 0.275 18 L C 0.766 177.660 176.870 0.040 0.000 1.022 18 L CA -0.685 54.183 54.840 0.047 0.000 0.812 18 L CB 1.927 44.009 42.059 0.039 0.000 1.257 18 L HN 0.759 nan 8.230 nan 0.000 0.435 19 S N 2.425 118.161 115.700 0.061 0.000 2.569 19 S HA 0.100 4.570 4.470 0.000 0.000 0.274 19 S C -1.708 172.911 174.600 0.031 0.000 1.353 19 S CA -0.624 57.626 58.200 0.084 0.000 1.023 19 S CB 0.847 64.146 63.200 0.165 0.000 0.876 19 S HN 0.422 nan 8.310 nan 0.000 0.540 20 P HA 0.064 nan 4.420 nan 0.000 0.223 20 P C 0.440 177.565 177.300 -0.291 0.000 1.151 20 P CA 0.989 63.943 63.100 -0.243 0.000 0.787 20 P CB -0.011 31.426 31.700 -0.439 0.000 0.788 21 F N -0.402 119.551 119.950 0.004 0.000 2.780 21 F HA 0.039 4.566 4.527 0.000 0.000 0.299 21 F C 1.969 177.772 175.800 0.005 0.000 1.146 21 F CA 0.695 58.697 58.000 0.004 0.000 1.428 21 F CB -0.389 38.613 39.000 0.003 0.000 1.115 21 F HN -0.095 nan 8.300 nan 0.000 0.583 22 E N 0.410 120.696 120.200 0.142 0.000 2.452 22 E HA 0.032 4.382 4.350 0.000 0.000 0.197 22 E C 0.548 177.176 176.600 0.047 0.000 1.022 22 E CA 0.230 56.684 56.400 0.090 0.000 0.890 22 E CB 0.032 29.777 29.700 0.075 0.000 0.918 22 E HN 0.553 nan 8.360 nan 0.000 0.496 23 Q N -0.017 119.795 119.800 0.021 0.000 2.495 23 Q HA 0.565 4.905 4.340 0.000 0.000 0.283 23 Q C -0.308 175.681 176.000 -0.018 0.000 1.097 23 Q CA -0.974 54.829 55.803 0.000 0.000 0.836 23 Q CB 1.533 30.266 28.738 -0.008 0.000 1.426 23 Q HN -0.207 nan 8.270 nan 0.000 0.459 24 R N -0.279 120.211 120.500 -0.017 0.000 2.457 24 R HA 0.471 4.811 4.340 0.000 0.000 0.284 24 R C 0.483 176.760 176.300 -0.039 0.000 1.024 24 R CA 0.230 56.316 56.100 -0.023 0.000 1.025 24 R CB 1.127 31.420 30.300 -0.012 0.000 1.063 24 R HN 0.858 nan 8.270 nan 0.000 0.493 25 A N 3.237 126.029 122.820 -0.046 0.000 1.872 25 A HA 0.010 4.330 4.320 0.000 0.000 0.214 25 A C 1.113 178.669 177.584 -0.046 0.000 1.187 25 A CA 0.950 52.954 52.037 -0.054 0.000 0.614 25 A CB -0.075 18.891 19.000 -0.056 0.000 0.826 25 A HN 0.642 nan 8.150 nan 0.000 0.442 26 I N 1.519 122.064 120.570 -0.043 0.000 2.697 26 I HA 0.245 4.415 4.170 0.000 0.000 0.279 26 I C -2.559 173.528 176.117 -0.049 0.000 1.171 26 I CA -1.661 59.609 61.300 -0.050 0.000 1.135 26 I CB 1.300 39.265 38.000 -0.058 0.000 1.445 26 I HN 0.154 nan 8.210 nan 0.000 0.541 27 P HA 0.266 nan 4.420 nan 0.000 0.282 27 P C -0.521 176.757 177.300 -0.037 0.000 1.259 27 P CA -0.271 62.812 63.100 -0.029 0.000 0.826 27 P CB 0.683 32.372 31.700 -0.017 0.000 1.064 28 N N 1.082 119.769 118.700 -0.022 0.000 2.686 28 N HA -0.176 4.564 4.740 0.000 0.000 0.261 28 N C 1.138 176.608 175.510 -0.067 0.000 1.001 28 N CA 0.449 53.491 53.050 -0.013 0.000 0.764 28 N CB -1.803 36.687 38.487 0.005 0.000 0.898 28 N HN 0.505 nan 8.380 nan 0.000 0.544 29 I N -1.132 119.337 120.570 -0.169 0.000 2.286 29 I HA -0.249 3.921 4.170 0.000 0.000 0.248 29 I C 1.776 177.626 176.117 -0.444 0.000 1.115 29 I CA 1.606 62.686 61.300 -0.366 0.000 1.392 29 I CB -0.247 37.393 38.000 -0.601 0.000 1.065 29 I HN 0.151 nan 8.210 nan 0.000 0.418 30 F N 0.458 120.411 119.950 0.005 0.000 2.374 30 F HA -0.077 4.450 4.527 0.000 0.000 0.291 30 F C 2.791 178.596 175.800 0.007 0.000 1.084 30 F CA 0.875 58.877 58.000 0.003 0.000 1.413 30 F CB -0.316 38.681 39.000 -0.004 0.000 1.099 30 F HN 0.011 nan 8.300 nan 0.000 0.534 31 S N -1.370 114.423 115.700 0.156 0.000 2.461 31 S HA -0.087 4.383 4.470 0.000 0.000 0.228 31 S C 1.210 175.848 174.600 0.063 0.000 1.005 31 S CA 1.377 59.637 58.200 0.099 0.000 0.942 31 S CB -0.059 63.188 63.200 0.078 0.000 0.776 31 S HN 0.389 nan 8.310 nan 0.000 0.514 32 D N 0.665 121.087 120.400 0.037 0.000 2.871 32 D HA 0.436 5.076 4.640 0.000 0.000 0.291 32 D C 1.960 178.269 176.300 0.014 0.000 1.150 32 D CA 0.697 54.712 54.000 0.025 0.000 0.999 32 D CB -0.393 40.414 40.800 0.012 0.000 1.452 32 D HN 0.228 nan 8.370 nan 0.000 0.465 33 A N 1.407 124.214 122.820 -0.022 0.000 1.829 33 A HA -0.108 4.212 4.320 0.000 0.000 0.216 33 A C 2.325 179.905 177.584 -0.007 0.000 1.207 33 A CA 1.651 53.667 52.037 -0.036 0.000 0.622 33 A CB -1.263 17.680 19.000 -0.095 0.000 0.846 33 A HN 0.332 nan 8.150 nan 0.000 0.447 34 L N -0.389 120.820 121.223 -0.023 0.000 2.013 34 L HA -0.174 4.166 4.340 0.000 0.000 0.212 34 L C -0.222 176.721 176.870 0.121 0.000 1.073 34 L CA 1.946 56.809 54.840 0.040 0.000 0.753 34 L CB -1.829 40.257 42.059 0.044 0.000 0.890 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 P HA -0.187 nan 4.420 nan 0.000 0.215 35 P C 1.232 178.646 177.300 0.190 0.000 1.163 35 P CA 1.508 64.707 63.100 0.165 0.000 0.894 35 P CB -0.098 31.672 31.700 0.116 0.000 0.791 36 N N -0.775 117.993 118.700 0.114 0.000 2.104 36 N HA -0.109 4.631 4.740 0.000 0.000 0.190 36 N C 1.699 177.259 175.510 0.082 0.000 1.024 36 N CA 1.199 54.298 53.050 0.082 0.000 0.853 36 N CB -0.718 37.796 38.487 0.044 0.000 1.008 36 N HN -0.014 nan 8.380 nan 0.000 0.424 37 V N 1.040 121.011 119.914 0.095 0.000 2.332 37 V HA -0.224 3.896 4.120 0.000 0.000 0.248 37 V C 2.138 178.314 176.094 0.136 0.000 1.055 37 V CA 1.453 63.807 62.300 0.091 0.000 1.038 37 V CB -0.640 31.231 31.823 0.081 0.000 0.651 37 V HN 0.529 nan 8.190 nan 0.000 0.450 38 W N 1.460 122.788 121.300 0.046 0.000 2.355 38 W HA -0.210 4.450 4.660 0.000 0.000 0.309 38 W C 2.718 179.309 176.519 0.121 0.000 1.206 38 W CA 2.079 59.473 57.345 0.082 0.000 1.284 38 W CB -0.282 29.208 29.460 0.050 0.000 1.145 38 W HN 0.172 nan 8.180 nan 0.000 0.502 39 R N 0.795 121.292 120.500 -0.005 0.000 2.096 39 R HA -0.214 4.126 4.340 0.000 0.000 0.240 39 R C 2.411 178.615 176.300 -0.160 0.000 1.139 39 R CA 1.983 58.030 56.100 -0.088 0.000 0.952 39 R CB -0.501 29.816 30.300 0.028 0.000 0.854 39 R HN 0.181 nan 8.270 nan 0.000 0.436 40 R N -0.636 119.811 120.500 -0.089 0.000 2.075 40 R HA -0.145 4.195 4.340 0.000 0.000 0.232 40 R C 2.285 178.497 176.300 -0.147 0.000 1.126 40 R CA 1.516 57.563 56.100 -0.089 0.000 0.963 40 R CB -0.563 29.720 30.300 -0.029 0.000 0.858 40 R HN 0.262 nan 8.270 nan 0.000 0.435 41 F N 1.948 121.709 119.950 -0.315 0.000 2.075 41 F HA -0.195 4.332 4.527 0.000 0.000 0.297 41 F C 2.285 177.766 175.800 -0.531 0.000 1.113 41 F CA 1.576 59.344 58.000 -0.387 0.000 1.218 41 F CB -0.318 38.428 39.000 -0.423 0.000 0.984 41 F HN -0.143 nan 8.300 nan 0.000 0.472 42 S N 0.178 115.455 115.700 -0.705 0.000 2.359 42 S HA -0.270 4.200 4.470 0.000 0.000 0.223 42 S C 2.222 176.500 174.600 -0.538 0.000 1.039 42 S CA 1.865 59.621 58.200 -0.741 0.000 1.042 42 S CB -1.032 61.785 63.200 -0.639 0.000 0.915 42 S HN 0.641 nan 8.310 nan 0.000 0.439 43 S N 0.668 116.154 115.700 -0.355 0.000 2.465 43 S HA -0.072 4.398 4.470 0.000 0.000 0.241 43 S C 1.616 176.064 174.600 -0.253 0.000 1.000 43 S CA 0.780 58.843 58.200 -0.228 0.000 0.964 43 S CB -0.201 62.909 63.200 -0.149 0.000 0.763 43 S HN 0.354 nan 8.310 nan 0.000 0.512 44 Q N 0.151 119.725 119.800 -0.376 0.000 2.423 44 Q HA 0.274 4.614 4.340 0.000 0.000 0.231 44 Q C 2.380 178.104 176.000 -0.460 0.000 0.894 44 Q CA 0.646 56.243 55.803 -0.343 0.000 0.938 44 Q CB -0.385 28.185 28.738 -0.280 0.000 1.079 44 Q HN 0.481 nan 8.270 nan 0.000 0.552 45 V N 1.243 120.688 119.914 -0.782 0.000 2.311 45 V HA -0.274 3.846 4.120 0.000 0.000 0.256 45 V C 1.703 177.419 176.094 -0.629 0.000 1.077 45 V CA 1.938 63.694 62.300 -0.907 0.000 1.067 45 V CB -0.714 30.265 31.823 -1.407 0.000 0.659 45 V HN 0.200 nan 8.190 nan 0.000 0.451 46 F N -0.142 119.664 119.950 -0.239 0.000 2.804 46 F HA 0.145 4.672 4.527 0.000 0.000 0.303 46 F C 1.904 177.616 175.800 -0.146 0.000 1.154 46 F CA 0.349 58.255 58.000 -0.158 0.000 1.401 46 F CB -0.567 38.361 39.000 -0.121 0.000 1.106 46 F HN 0.150 nan 8.300 nan 0.000 0.568 47 K N -0.957 119.398 120.400 -0.074 0.000 2.329 47 K HA 0.139 4.460 4.320 0.000 0.000 0.198 47 K C 1.805 178.302 176.600 -0.172 0.000 1.085 47 K CA 0.471 56.700 56.287 -0.097 0.000 0.961 47 K CB 0.282 32.716 32.500 -0.110 0.000 0.971 47 K HN 0.037 nan 8.250 nan 0.000 0.502 48 V N 1.155 120.928 119.914 -0.235 0.000 2.403 48 V HA -0.028 4.092 4.120 0.000 0.000 0.239 48 V C 2.214 178.078 176.094 -0.383 0.000 1.041 48 V CA 1.689 63.778 62.300 -0.351 0.000 1.051 48 V CB -0.359 31.285 31.823 -0.298 0.000 0.704 48 V HN 0.254 nan 8.190 nan 0.000 0.472 49 A N 0.996 123.691 122.820 -0.208 0.000 1.869 49 A HA -0.205 4.115 4.320 0.000 0.000 0.218 49 A C 0.499 178.083 177.584 0.000 0.000 1.203 49 A CA 2.581 54.581 52.037 -0.060 0.000 0.638 49 A CB -2.147 16.832 19.000 -0.035 0.000 0.831 49 A HN 0.499 nan 8.150 nan 0.000 0.450 50 P HA -0.222 nan 4.420 nan 0.000 0.214 50 P C -1.257 176.071 177.300 0.046 0.000 1.164 50 P CA 2.974 66.098 63.100 0.039 0.000 0.942 50 P CB -0.976 30.738 31.700 0.022 0.000 0.791 51 P HA -0.182 nan 4.420 nan 0.000 0.219 51 P C 1.525 178.954 177.300 0.215 0.000 1.146 51 P CA 1.670 64.792 63.100 0.036 0.000 0.808 51 P CB -0.563 31.101 31.700 -0.061 0.000 0.779 52 F N -0.771 119.208 119.950 0.049 0.000 2.206 52 F HA -0.109 4.418 4.527 0.000 0.000 0.298 52 F C 2.475 178.338 175.800 0.106 0.000 1.090 52 F CA -0.061 57.977 58.000 0.062 0.000 1.323 52 F CB -0.444 38.578 39.000 0.037 0.000 1.028 52 F HN -0.131 nan 8.300 nan 0.000 0.492 53 L N 0.738 122.138 121.223 0.295 0.000 2.027 53 L HA -0.035 4.305 4.340 0.000 0.000 0.206 53 L C 2.423 179.451 176.870 0.262 0.000 1.074 53 L CA 2.174 57.160 54.840 0.243 0.000 0.745 53 L CB -1.348 40.813 42.059 0.171 0.000 0.898 53 L HN 0.031 nan 8.230 nan 0.000 0.433 54 G N -0.927 107.993 108.800 0.200 0.000 2.442 54 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 54 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 54 G C 1.595 176.605 174.900 0.184 0.000 1.141 54 G CA 0.933 46.131 45.100 0.163 0.000 0.763 54 G HN 0.674 nan 8.290 nan 0.000 0.554 55 A N 0.068 123.019 122.820 0.219 0.000 1.877 55 A HA -0.052 4.269 4.320 0.000 0.000 0.216 55 A C 2.200 179.918 177.584 0.224 0.000 1.186 55 A CA 1.750 53.907 52.037 0.200 0.000 0.620 55 A CB -0.769 18.350 19.000 0.199 0.000 0.822 55 A HN 0.480 nan 8.150 nan 0.000 0.443 56 Y N 0.846 121.237 120.300 0.152 0.000 2.114 56 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 56 Y C 1.979 178.019 175.900 0.234 0.000 1.165 56 Y CA 2.036 60.246 58.100 0.184 0.000 1.148 56 Y CB -0.427 38.117 38.460 0.140 0.000 0.972 56 Y HN 0.243 nan 8.280 nan 0.000 0.504 57 L N -0.778 120.536 121.223 0.152 0.000 1.970 57 L HA -0.253 4.087 4.340 0.000 0.000 0.212 57 L C 2.482 179.384 176.870 0.053 0.000 1.071 57 L CA 1.463 56.344 54.840 0.068 0.000 0.751 57 L CB -1.124 41.024 42.059 0.148 0.000 0.889 57 L HN 0.327 nan 8.230 nan 0.000 0.432 58 L N -0.681 120.612 121.223 0.116 0.000 2.089 58 L HA -0.297 4.043 4.340 0.000 0.000 0.213 58 L C 2.509 179.479 176.870 0.165 0.000 1.079 58 L CA 1.875 56.818 54.840 0.171 0.000 0.758 58 L CB -0.809 41.340 42.059 0.150 0.000 0.891 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 Y N -0.479 119.801 120.300 -0.033 0.000 2.163 59 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 59 Y C 2.568 178.376 175.900 -0.154 0.000 1.136 59 Y CA 1.853 59.895 58.100 -0.097 0.000 1.147 59 Y CB -0.647 37.728 38.460 -0.140 0.000 0.987 59 Y HN 0.235 nan 8.280 nan 0.000 0.509 60 S N 0.092 115.502 115.700 -0.484 0.000 2.348 60 S HA -0.237 4.233 4.470 0.000 0.000 0.221 60 S C 1.579 176.015 174.600 -0.273 0.000 1.033 60 S CA 1.408 59.317 58.200 -0.484 0.000 1.010 60 S CB -1.044 61.931 63.200 -0.375 0.000 0.891 60 S HN 0.770 nan 8.310 nan 0.000 0.442 61 W N 2.459 123.628 121.300 -0.219 0.000 2.311 61 W HA -0.154 4.506 4.660 0.000 0.000 0.326 61 W C 2.386 178.825 176.519 -0.132 0.000 1.239 61 W CA 1.690 58.958 57.345 -0.129 0.000 1.258 61 W CB -1.245 28.169 29.460 -0.075 0.000 1.165 61 W HN 0.266 nan 8.180 nan 0.000 0.466 62 G N -0.749 107.857 108.800 -0.323 0.000 2.475 62 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 62 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 62 G C 1.375 175.969 174.900 -0.510 0.000 1.125 62 G CA 1.740 46.489 45.100 -0.585 0.000 0.755 62 G HN 0.379 nan 8.290 nan 0.000 0.565 63 T N 0.518 114.776 114.554 -0.494 0.000 2.851 63 T HA -0.055 4.295 4.350 0.000 0.000 0.262 63 T C 2.495 177.042 174.700 -0.256 0.000 1.043 63 T CA 1.353 63.218 62.100 -0.393 0.000 1.140 63 T CB -0.140 68.377 68.868 -0.585 0.000 0.872 63 T HN 0.397 nan 8.240 nan 0.000 0.446 64 Q N 0.583 120.190 119.800 -0.322 0.000 2.079 64 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 64 Q C 2.344 178.174 176.000 -0.282 0.000 0.974 64 Q CA 1.175 56.834 55.803 -0.241 0.000 0.840 64 Q CB -0.160 28.459 28.738 -0.198 0.000 0.898 64 Q HN 0.361 nan 8.270 nan 0.000 0.430 65 E N 0.662 120.550 120.200 -0.520 0.000 2.204 65 E HA -0.183 4.167 4.350 0.000 0.000 0.195 65 E C 1.334 177.770 176.600 -0.273 0.000 0.990 65 E CA 0.848 56.929 56.400 -0.532 0.000 0.821 65 E CB -0.182 28.801 29.700 -1.195 0.000 0.750 65 E HN 0.336 nan 8.360 nan 0.000 0.477 66 F N 0.878 120.602 119.950 -0.376 0.000 2.270 66 F HA 0.069 4.596 4.527 0.000 0.000 0.295 66 F C 1.862 177.561 175.800 -0.167 0.000 1.087 66 F CA 1.073 58.928 58.000 -0.242 0.000 1.365 66 F CB 0.135 39.001 39.000 -0.223 0.000 1.056 66 F HN -0.025 nan 8.300 nan 0.000 0.506 67 E N 0.226 120.326 120.200 -0.167 0.000 2.152 67 E HA -0.155 4.195 4.350 0.000 0.000 0.192 67 E C 2.297 178.777 176.600 -0.201 0.000 0.983 67 E CA 0.506 56.778 56.400 -0.213 0.000 0.818 67 E CB -0.436 29.205 29.700 -0.098 0.000 0.758 67 E HN 0.426 nan 8.360 nan 0.000 0.467 68 R N 0.783 121.183 120.500 -0.168 0.000 2.092 68 R HA -0.010 4.330 4.340 0.000 0.000 0.231 68 R C 2.222 178.441 176.300 -0.135 0.000 1.119 68 R CA 0.623 56.648 56.100 -0.126 0.000 0.970 68 R CB -0.080 30.157 30.300 -0.104 0.000 0.864 68 R HN 0.132 nan 8.270 nan 0.000 0.440 69 L N 0.328 121.444 121.223 -0.179 0.000 2.551 69 L HA -0.042 4.298 4.340 0.000 0.000 0.228 69 L C 1.859 178.612 176.870 -0.196 0.000 1.153 69 L CA 0.833 55.575 54.840 -0.163 0.000 0.851 69 L CB -0.076 41.889 42.059 -0.156 0.000 0.959 69 L HN 0.128 nan 8.230 nan 0.000 0.451 70 K N -0.560 119.693 120.400 -0.245 0.000 2.284 70 K HA 0.077 4.397 4.320 0.000 0.000 0.198 70 K C 0.689 177.214 176.600 -0.125 0.000 1.048 70 K CA -0.100 56.054 56.287 -0.222 0.000 0.987 70 K CB 0.378 32.706 32.500 -0.287 0.000 0.800 70 K HN 0.143 nan 8.250 nan 0.000 0.486 71 R N 2.347 122.786 120.500 -0.102 0.000 2.726 71 R HA 0.052 4.392 4.340 0.000 0.000 0.272 71 R C 0.263 176.547 176.300 -0.028 0.000 1.097 71 R CA 0.109 56.176 56.100 -0.055 0.000 1.198 71 R CB 0.066 30.337 30.300 -0.048 0.000 1.114 71 R HN 0.165 nan 8.270 nan 0.000 0.550 72 K N 0.232 120.639 120.400 0.011 0.000 2.110 72 K HA 0.243 4.563 4.320 0.000 0.000 0.263 72 K C -0.359 176.267 176.600 0.043 0.000 0.975 72 K CA -0.695 55.627 56.287 0.058 0.000 0.895 72 K CB 0.994 33.589 32.500 0.158 0.000 1.060 72 K HN 0.298 nan 8.250 nan 0.000 0.448 73 N N 3.569 122.273 118.700 0.007 0.000 2.439 73 N HA 0.147 4.887 4.740 0.000 0.000 0.249 73 N C -1.709 173.777 175.510 -0.041 0.000 1.003 73 N CA -2.370 50.662 53.050 -0.030 0.000 0.942 73 N CB 1.126 39.571 38.487 -0.071 0.000 1.115 73 N HN 0.433 nan 8.380 nan 0.000 0.505 74 P HA -0.179 nan 4.420 nan 0.000 0.220 74 P C 0.386 177.674 177.300 -0.019 0.000 1.144 74 P CA 0.842 63.983 63.100 0.068 0.000 0.800 74 P CB 0.079 31.815 31.700 0.060 0.000 0.772 75 A N -0.226 122.550 122.820 -0.073 0.000 2.250 75 A HA -0.039 4.281 4.320 0.000 0.000 0.208 75 A C 1.233 178.708 177.584 -0.182 0.000 1.254 75 A CA 0.719 52.701 52.037 -0.093 0.000 0.858 75 A CB -0.785 18.175 19.000 -0.067 0.000 0.820 75 A HN 0.093 nan 8.150 nan 0.000 0.484 76 D N -2.293 117.884 120.400 -0.371 0.000 2.500 76 D HA 0.128 4.768 4.640 0.000 0.000 0.218 76 D C -0.030 175.898 176.300 -0.620 0.000 1.140 76 D CA 0.432 54.094 54.000 -0.563 0.000 0.830 76 D CB 0.217 40.514 40.800 -0.838 0.000 1.055 76 D HN 0.682 nan 8.370 nan 0.000 0.512 77 Y N 0.533 120.828 120.300 -0.008 0.000 2.626 77 Y HA 0.270 4.820 4.550 0.000 0.000 0.248 77 Y C 1.518 177.415 175.900 -0.006 0.000 1.147 77 Y CA -0.236 57.859 58.100 -0.008 0.000 1.219 77 Y CB 0.720 39.174 38.460 -0.009 0.000 1.279 77 Y HN -0.197 nan 8.280 nan 0.000 0.541 78 E N 0.884 121.129 120.200 0.075 0.000 2.515 78 E HA -0.087 4.263 4.350 0.000 0.000 0.201 78 E C -0.075 176.550 176.600 0.041 0.000 1.071 78 E CA 0.749 57.180 56.400 0.052 0.000 0.880 78 E CB -0.129 29.583 29.700 0.019 0.000 0.828 78 E HN 0.521 nan 8.360 nan 0.000 0.540 79 N N -0.068 118.658 118.700 0.044 0.000 2.547 79 N HA 0.051 4.791 4.740 0.000 0.000 0.285 79 N C -0.857 174.678 175.510 0.042 0.000 1.600 79 N CA -0.034 53.035 53.050 0.032 0.000 0.872 79 N CB 0.975 39.471 38.487 0.016 0.000 1.412 79 N HN -0.088 nan 8.380 nan 0.000 0.489 80 D N 0.719 121.158 120.400 0.066 0.000 2.325 80 D HA -0.029 4.611 4.640 0.000 0.000 0.225 80 D C 0.724 177.049 176.300 0.042 0.000 1.096 80 D CA 0.070 54.111 54.000 0.069 0.000 0.844 80 D CB 0.171 41.045 40.800 0.123 0.000 0.925 80 D HN 0.459 nan 8.370 nan 0.000 0.513 81 Q N 0.000 119.819 119.800 0.031 0.000 2.315 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 81 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 81 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481