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 2xg8_1_E DATA FIRST_RESID 3 DATA SEQUENCE SENYLNHPTF GLLYQICSFG DSKELFATLY AQRLFFLVAF DARGTRFEPI DATA SEQUENCE GRNEARMLVD NRLRQLRRDA SLQEYNQLQQ VFKQTFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.555 174.600 -0.075 0.000 1.055 3 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 4 E N 2.262 122.412 120.200 -0.082 0.000 2.289 4 E HA 0.437 4.789 4.350 0.003 0.000 0.278 4 E C -0.531 175.908 176.600 -0.268 0.000 1.032 4 E CA -0.613 55.663 56.400 -0.207 0.000 0.854 4 E CB 0.763 30.386 29.700 -0.128 0.000 1.046 4 E HN 0.616 nan 8.360 nan 0.000 0.409 5 N N 3.121 121.570 118.700 -0.418 0.000 2.454 5 N HA 0.227 4.969 4.740 0.003 0.000 0.291 5 N C -1.426 173.941 175.510 -0.239 0.000 1.079 5 N CA -0.437 52.489 53.050 -0.207 0.000 0.893 5 N CB 1.337 39.844 38.487 0.034 0.000 1.512 5 N HN 0.339 nan 8.380 nan 0.000 0.497 6 Y N 0.810 121.251 120.300 0.236 0.000 2.621 6 Y HA 0.725 5.276 4.550 0.002 0.000 0.334 6 Y C -0.286 175.671 175.900 0.095 0.000 1.074 6 Y CA -1.029 57.196 58.100 0.208 0.000 1.149 6 Y CB 1.686 40.224 38.460 0.129 0.000 1.302 6 Y HN 0.300 nan 8.280 nan 0.000 0.501 7 L N 1.781 123.111 121.223 0.178 0.000 2.592 7 L HA 0.403 4.745 4.340 0.003 0.000 0.258 7 L C -1.784 175.105 176.870 0.031 0.000 0.926 7 L CA -0.715 54.118 54.840 -0.012 0.000 0.885 7 L CB 2.008 43.830 42.059 -0.394 0.000 1.380 7 L HN 0.588 nan 8.230 nan 0.000 0.415 8 N N 1.864 120.589 118.700 0.041 0.000 2.414 8 N HA 0.267 5.009 4.740 0.003 0.000 0.256 8 N C -0.871 174.602 175.510 -0.063 0.000 1.029 8 N CA -0.376 52.683 53.050 0.015 0.000 0.948 8 N CB 0.639 39.128 38.487 0.003 0.000 1.102 8 N HN 0.528 nan 8.380 nan 0.000 0.496 9 H N 2.725 121.652 119.070 -0.238 0.000 2.582 9 H HA 0.260 4.817 4.556 0.003 0.000 0.345 9 H C -1.426 173.690 175.328 -0.354 0.000 1.104 9 H CA -1.486 54.258 56.048 -0.507 0.000 1.390 9 H CB 1.178 30.638 29.762 -0.504 0.000 1.461 9 H HN 0.395 nan 8.280 nan 0.000 0.551 10 P HA -0.027 nan 4.420 nan 0.000 0.225 10 P C 0.628 177.679 177.300 -0.415 0.000 1.156 10 P CA 1.008 63.798 63.100 -0.517 0.000 0.787 10 P CB 0.619 31.998 31.700 -0.536 0.000 0.802 11 T N -1.639 112.611 114.554 -0.508 0.000 2.980 11 T HA 0.146 4.498 4.350 0.003 0.000 0.239 11 T C 1.043 175.546 174.700 -0.328 0.000 1.011 11 T CA 0.719 62.537 62.100 -0.470 0.000 1.171 11 T CB -0.640 67.752 68.868 -0.793 0.000 0.873 11 T HN 0.016 nan 8.240 nan 0.000 0.431 12 F N 1.557 121.613 119.950 0.177 0.000 2.732 12 F HA 0.406 4.935 4.527 0.002 0.000 0.303 12 F C 1.874 177.778 175.800 0.174 0.000 1.110 12 F CA -0.143 57.948 58.000 0.152 0.000 1.355 12 F CB -0.320 38.751 39.000 0.118 0.000 1.081 12 F HN 0.402 nan 8.300 nan 0.000 0.565 13 G N 1.212 110.151 108.800 0.232 0.000 2.550 13 G HA2 -0.354 3.608 3.960 0.003 0.000 0.277 13 G HA3 -0.354 3.608 3.960 0.003 0.000 0.277 13 G C -0.534 174.473 174.900 0.178 0.000 1.190 13 G CA -0.378 44.860 45.100 0.229 0.000 0.971 13 G HN 0.112 nan 8.290 nan 0.000 0.559 14 L N 0.227 121.542 121.223 0.153 0.000 2.453 14 L HA 0.637 4.979 4.340 0.003 0.000 0.272 14 L C -0.019 176.863 176.870 0.019 0.000 1.182 14 L CA -0.001 54.849 54.840 0.017 0.000 0.858 14 L CB 0.777 42.768 42.059 -0.113 0.000 1.120 14 L HN 0.589 nan 8.230 nan 0.000 0.474 15 L N 5.660 126.959 121.223 0.127 0.000 2.354 15 L HA 0.518 4.860 4.340 0.003 0.000 0.269 15 L C -0.835 176.324 176.870 0.482 0.000 1.005 15 L CA -0.385 54.587 54.840 0.221 0.000 0.819 15 L CB 1.636 43.757 42.059 0.104 0.000 1.311 15 L HN 0.584 nan 8.230 nan 0.000 0.423 16 Y N -0.657 119.869 120.300 0.377 0.000 2.468 16 Y HA 0.686 5.239 4.550 0.004 0.000 0.342 16 Y C -0.218 175.816 175.900 0.223 0.000 1.021 16 Y CA -1.118 57.200 58.100 0.363 0.000 1.079 16 Y CB 1.163 39.792 38.460 0.280 0.000 1.226 16 Y HN 0.656 nan 8.280 nan 0.000 0.460 17 Q N 3.343 123.109 119.800 -0.056 0.000 2.296 17 Q HA 0.311 4.653 4.340 0.003 0.000 0.262 17 Q C -0.170 175.583 176.000 -0.413 0.000 0.981 17 Q CA -0.072 55.327 55.803 -0.674 0.000 0.905 17 Q CB 0.906 29.268 28.738 -0.627 0.000 1.186 17 Q HN 1.057 nan 8.270 nan 0.000 0.399 18 I N 2.507 122.788 120.570 -0.482 0.000 2.512 18 I HA 0.053 4.225 4.170 0.003 0.000 0.247 18 I C 0.792 176.758 176.117 -0.252 0.000 1.094 18 I CA 0.354 61.497 61.300 -0.262 0.000 1.427 18 I CB 0.445 38.339 38.000 -0.177 0.000 1.149 18 I HN 0.785 nan 8.210 nan 0.000 0.438 19 C N -2.513 116.552 119.300 -0.392 0.000 3.284 19 C HA 0.657 5.118 4.460 0.003 0.000 0.348 19 C C -0.482 174.145 174.990 -0.604 0.000 1.448 19 C CA -0.942 57.824 59.018 -0.419 0.000 1.223 19 C CB 1.235 28.763 27.740 -0.353 0.000 1.588 19 C HN 0.163 nan 8.230 nan 0.000 0.451 20 S N 0.299 115.693 115.700 -0.509 0.000 2.482 20 S HA 0.916 5.388 4.470 0.003 0.000 0.303 20 S C -1.100 173.277 174.600 -0.372 0.000 1.091 20 S CA -0.398 57.557 58.200 -0.407 0.000 1.057 20 S CB 0.704 63.801 63.200 -0.172 0.000 1.031 20 S HN 1.647 nan 8.310 nan 0.000 0.485 21 F N 0.852 120.803 119.950 0.003 0.000 2.806 21 F HA 0.590 5.119 4.527 0.004 0.000 0.394 21 F C 0.055 175.870 175.800 0.025 0.000 1.352 21 F CA -1.070 56.936 58.000 0.010 0.000 1.122 21 F CB -0.282 38.722 39.000 0.005 0.000 2.253 21 F HN 0.852 nan 8.300 nan 0.000 0.553 22 G N 2.254 111.214 108.800 0.267 0.000 3.129 22 G HA2 0.266 4.228 3.960 0.003 0.000 0.385 22 G HA3 0.266 4.228 3.960 0.003 0.000 0.385 22 G C -0.214 174.755 174.900 0.116 0.000 1.046 22 G CA -0.080 45.110 45.100 0.150 0.000 0.933 22 G HN 1.285 nan 8.290 nan 0.000 0.424 23 D N 0.487 120.933 120.400 0.077 0.000 3.307 23 D HA -0.218 4.424 4.640 0.003 0.000 0.197 23 D C 1.024 177.357 176.300 0.055 0.000 1.363 23 D CA 2.734 56.775 54.000 0.069 0.000 1.100 23 D CB -1.352 39.499 40.800 0.085 0.000 0.616 23 D HN 2.402 nan 8.370 nan 0.000 0.719 24 S N -0.496 115.244 115.700 0.066 0.000 2.872 24 S HA -0.245 4.227 4.470 0.003 0.000 0.270 24 S C -0.155 174.558 174.600 0.188 0.000 1.345 24 S CA 2.109 60.373 58.200 0.108 0.000 1.080 24 S CB -1.728 61.514 63.200 0.070 0.000 1.328 24 S HN 0.891 nan 8.310 nan 0.000 0.692 25 K N 0.886 121.418 120.400 0.221 0.000 2.560 25 K HA 0.239 4.561 4.320 0.003 0.000 0.276 25 K C -1.175 175.613 176.600 0.314 0.000 1.025 25 K CA 0.007 56.455 56.287 0.268 0.000 0.974 25 K CB 0.786 33.422 32.500 0.227 0.000 1.347 25 K HN 0.514 nan 8.250 nan 0.000 0.447 26 E N 3.822 124.187 120.200 0.275 0.000 2.378 26 E HA 0.429 4.781 4.350 0.003 0.000 0.265 26 E C -1.363 175.315 176.600 0.130 0.000 0.932 26 E CA -1.106 55.343 56.400 0.080 0.000 0.795 26 E CB 2.107 31.747 29.700 -0.099 0.000 1.296 26 E HN 0.271 nan 8.360 nan 0.000 0.438 27 L N 1.017 122.136 121.223 -0.173 0.000 2.295 27 L HA 0.553 4.895 4.340 0.003 0.000 0.285 27 L C -1.611 175.111 176.870 -0.245 0.000 1.035 27 L CA -0.295 54.540 54.840 -0.008 0.000 0.806 27 L CB 0.505 42.558 42.059 -0.010 0.000 1.214 27 L HN 0.543 nan 8.230 nan 0.000 0.426 28 F N 3.282 123.288 119.950 0.093 0.000 2.593 28 F HA 0.862 5.391 4.527 0.002 0.000 0.320 28 F C 0.124 175.920 175.800 -0.006 0.000 1.060 28 F CA -0.317 57.682 58.000 -0.001 0.000 0.940 28 F CB 2.150 41.185 39.000 0.059 0.000 1.268 28 F HN 0.620 nan 8.300 nan 0.000 0.475 29 A N 0.171 122.920 122.820 -0.119 0.000 2.469 29 A HA 0.705 5.026 4.320 0.003 0.000 0.299 29 A C -0.714 176.760 177.584 -0.183 0.000 1.098 29 A CA -0.741 51.083 52.037 -0.354 0.000 0.737 29 A CB 1.012 19.569 19.000 -0.739 0.000 1.312 29 A HN 0.736 nan 8.150 nan 0.000 0.414 30 T N 0.120 114.586 114.554 -0.148 0.000 2.901 30 T HA 0.378 4.730 4.350 0.003 0.000 0.301 30 T C 0.822 175.583 174.700 0.102 0.000 1.012 30 T CA -0.271 61.820 62.100 -0.016 0.000 1.135 30 T CB 0.570 69.368 68.868 -0.117 0.000 0.936 30 T HN 0.535 nan 8.240 nan 0.000 0.539 31 L N 1.773 123.023 121.223 0.044 0.000 2.253 31 L HA 0.171 4.513 4.340 0.003 0.000 0.205 31 L C 1.778 178.549 176.870 -0.165 0.000 1.078 31 L CA 0.543 55.320 54.840 -0.106 0.000 0.805 31 L CB -0.019 41.845 42.059 -0.325 0.000 0.963 31 L HN 0.825 nan 8.230 nan 0.000 0.459 32 Y N -0.426 119.905 120.300 0.053 0.000 2.448 32 Y HA 0.231 4.782 4.550 0.002 0.000 0.289 32 Y C 1.176 177.087 175.900 0.018 0.000 1.114 32 Y CA -0.200 57.919 58.100 0.032 0.000 1.235 32 Y CB 0.130 38.624 38.460 0.056 0.000 1.045 32 Y HN 0.110 nan 8.280 nan 0.000 0.554 33 A N 0.277 123.174 122.820 0.128 0.000 2.325 33 A HA 0.630 4.952 4.320 0.003 0.000 0.333 33 A C -0.860 176.693 177.584 -0.052 0.000 1.155 33 A CA -0.634 51.416 52.037 0.022 0.000 0.814 33 A CB 0.765 19.726 19.000 -0.066 0.000 1.206 33 A HN 0.201 nan 8.150 nan 0.000 0.482 34 Q N 0.561 120.329 119.800 -0.054 0.000 2.454 34 Q HA 0.613 4.954 4.340 0.003 0.000 0.255 34 Q C -0.564 175.391 176.000 -0.074 0.000 1.034 34 Q CA 0.077 55.838 55.803 -0.070 0.000 0.736 34 Q CB 1.523 30.242 28.738 -0.032 0.000 1.210 34 Q HN 0.666 nan 8.270 nan 0.000 0.500 35 R N 1.651 122.079 120.500 -0.120 0.000 2.594 35 R HA 0.667 5.009 4.340 0.003 0.000 0.265 35 R C -1.819 174.250 176.300 -0.385 0.000 1.070 35 R CA -0.411 55.528 56.100 -0.269 0.000 0.909 35 R CB 1.315 31.436 30.300 -0.299 0.000 1.243 35 R HN 0.525 nan 8.270 nan 0.000 0.455 36 L N 3.661 124.537 121.223 -0.578 0.000 2.370 36 L HA 0.658 5.000 4.340 0.003 0.000 0.266 36 L C -1.122 175.301 176.870 -0.745 0.000 1.002 36 L CA -0.831 53.677 54.840 -0.554 0.000 0.818 36 L CB 1.886 43.618 42.059 -0.546 0.000 1.325 36 L HN 0.504 nan 8.230 nan 0.000 0.418 37 F N 0.936 120.674 119.950 -0.354 0.000 2.546 37 F HA 0.667 5.196 4.527 0.003 0.000 0.320 37 F C -0.544 174.971 175.800 -0.474 0.000 1.076 37 F CA -0.557 57.315 58.000 -0.213 0.000 0.928 37 F CB 1.861 40.805 39.000 -0.094 0.000 1.189 37 F HN 0.065 nan 8.300 nan 0.000 0.465 38 F N 2.316 122.414 119.950 0.246 0.000 2.578 38 F HA 0.481 5.010 4.527 0.003 0.000 0.311 38 F C -1.075 174.879 175.800 0.256 0.000 1.094 38 F CA -0.925 57.212 58.000 0.228 0.000 0.923 38 F CB 1.771 40.912 39.000 0.236 0.000 1.230 38 F HN 0.092 nan 8.300 nan 0.000 0.450 39 L N 4.608 126.057 121.223 0.376 0.000 2.297 39 L HA 0.554 4.896 4.340 0.003 0.000 0.277 39 L C -0.701 176.294 176.870 0.208 0.000 1.040 39 L CA -0.636 54.378 54.840 0.291 0.000 0.867 39 L CB 0.523 42.702 42.059 0.201 0.000 1.244 39 L HN 0.335 nan 8.230 nan 0.000 0.433 40 V N 3.817 123.844 119.914 0.189 0.000 2.617 40 V HA 0.916 5.037 4.120 0.003 0.000 0.298 40 V C 0.385 176.447 176.094 -0.054 0.000 1.048 40 V CA -0.409 61.830 62.300 -0.102 0.000 0.964 40 V CB 1.287 32.964 31.823 -0.244 0.000 1.004 40 V HN 0.902 nan 8.190 nan 0.000 0.466 41 A N 3.100 125.770 122.820 -0.250 0.000 2.609 41 A HA 0.867 5.189 4.320 0.003 0.000 0.291 41 A C -1.556 175.841 177.584 -0.312 0.000 1.096 41 A CA -0.555 51.436 52.037 -0.076 0.000 0.684 41 A CB 1.377 20.406 19.000 0.048 0.000 1.282 41 A HN 0.582 nan 8.150 nan 0.000 0.412 42 F N 1.090 121.028 119.950 -0.020 0.000 2.375 42 F HA 0.299 4.827 4.527 0.002 0.000 0.361 42 F C 1.027 176.827 175.800 0.000 0.000 1.117 42 F CA -0.314 57.675 58.000 -0.017 0.000 1.037 42 F CB 1.803 40.798 39.000 -0.008 0.000 1.192 42 F HN 0.865 nan 8.300 nan 0.000 0.452 43 D N 3.056 123.518 120.400 0.104 0.000 2.084 43 D HA 0.047 4.689 4.640 0.003 0.000 0.194 43 D C 0.154 176.505 176.300 0.085 0.000 0.990 43 D CA 1.437 55.483 54.000 0.076 0.000 0.826 43 D CB 0.338 41.164 40.800 0.042 0.000 0.971 43 D HN 0.515 nan 8.370 nan 0.000 0.453 44 A N -1.126 121.748 122.820 0.089 0.000 2.495 44 A HA 0.522 4.844 4.320 0.003 0.000 0.297 44 A C -0.661 176.972 177.584 0.082 0.000 1.036 44 A CA -0.577 51.518 52.037 0.098 0.000 0.982 44 A CB 0.908 20.015 19.000 0.179 0.000 1.476 44 A HN 0.094 nan 8.150 nan 0.000 0.393 45 R N 0.499 121.035 120.500 0.059 0.000 3.422 45 R HA -0.145 4.196 4.340 0.003 0.000 0.267 45 R C 0.633 176.958 176.300 0.042 0.000 1.074 45 R CA 1.737 57.864 56.100 0.045 0.000 0.718 45 R CB -2.198 28.127 30.300 0.041 0.000 1.157 45 R HN 2.837 nan 8.270 nan 0.000 0.440 46 G N -0.728 108.098 108.800 0.043 0.000 2.862 46 G HA2 -0.264 3.698 3.960 0.003 0.000 0.686 46 G HA3 -0.264 3.698 3.960 0.003 0.000 0.686 46 G C -0.152 174.738 174.900 -0.016 0.000 1.134 46 G CA 0.028 45.144 45.100 0.025 0.000 0.791 46 G HN 0.560 nan 8.290 nan 0.000 0.592 47 T N 2.025 116.530 114.554 -0.082 0.000 2.727 47 T HA 0.431 4.783 4.350 0.003 0.000 0.295 47 T C 1.004 175.526 174.700 -0.296 0.000 0.915 47 T CA -0.052 61.844 62.100 -0.339 0.000 1.066 47 T CB 0.134 68.692 68.868 -0.516 0.000 0.891 47 T HN 0.755 nan 8.240 nan 0.000 0.516 48 R N 4.248 124.565 120.500 -0.304 0.000 2.491 48 R HA 0.268 4.610 4.340 0.003 0.000 0.283 48 R C -1.186 174.927 176.300 -0.312 0.000 1.072 48 R CA -0.017 55.989 56.100 -0.157 0.000 1.048 48 R CB 0.198 30.451 30.300 -0.079 0.000 0.983 48 R HN 0.582 nan 8.270 nan 0.000 0.450 49 F N 3.113 123.081 119.950 0.030 0.000 2.493 49 F HA 0.253 4.781 4.527 0.002 0.000 0.329 49 F C -0.270 175.657 175.800 0.211 0.000 1.126 49 F CA -0.521 57.557 58.000 0.132 0.000 0.937 49 F CB 1.846 40.943 39.000 0.162 0.000 1.146 49 F HN 0.495 nan 8.300 nan 0.000 0.442 50 E N 4.363 124.807 120.200 0.406 0.000 2.278 50 E HA 0.470 4.822 4.350 0.003 0.000 0.272 50 E C -3.313 173.460 176.600 0.288 0.000 0.890 50 E CA -2.339 54.251 56.400 0.317 0.000 0.770 50 E CB 2.711 32.518 29.700 0.179 0.000 1.212 50 E HN 0.141 nan 8.360 nan 0.000 0.415 51 P HA 0.361 nan 4.420 nan 0.000 0.281 51 P C -0.256 176.997 177.300 -0.078 0.000 1.249 51 P CA -0.519 62.490 63.100 -0.151 0.000 0.810 51 P CB 1.141 32.700 31.700 -0.234 0.000 1.008 52 I N -2.106 118.396 120.570 -0.112 0.000 2.802 52 I HA 0.695 4.866 4.170 0.003 0.000 0.298 52 I C 0.099 176.203 176.117 -0.022 0.000 1.176 52 I CA -1.304 59.975 61.300 -0.035 0.000 1.025 52 I CB 2.175 40.176 38.000 0.001 0.000 1.243 52 I HN 0.315 nan 8.210 nan 0.000 0.424 53 G N 3.099 111.888 108.800 -0.018 0.000 2.636 53 G HA2 0.212 4.173 3.960 0.003 0.000 0.246 53 G HA3 0.212 4.173 3.960 0.003 0.000 0.246 53 G C 0.715 175.598 174.900 -0.028 0.000 1.216 53 G CA -0.330 44.772 45.100 0.003 0.000 0.854 53 G HN 0.999 nan 8.290 nan 0.000 0.572 54 R N -0.062 120.445 120.500 0.011 0.000 2.115 54 R HA -0.045 4.296 4.340 0.003 0.000 0.230 54 R C 1.661 177.866 176.300 -0.157 0.000 1.111 54 R CA 1.422 57.446 56.100 -0.127 0.000 0.976 54 R CB -0.276 30.112 30.300 0.146 0.000 0.870 54 R HN 0.415 nan 8.270 nan 0.000 0.445 55 N N 1.012 119.657 118.700 -0.091 0.000 2.188 55 N HA -0.139 4.602 4.740 0.003 0.000 0.184 55 N C 1.371 176.803 175.510 -0.131 0.000 1.018 55 N CA 1.545 54.528 53.050 -0.112 0.000 0.858 55 N CB -0.145 38.302 38.487 -0.066 0.000 0.989 55 N HN 0.365 nan 8.380 nan 0.000 0.426 56 E N 1.238 121.374 120.200 -0.107 0.000 2.017 56 E HA -0.011 4.341 4.350 0.003 0.000 0.193 56 E C 2.055 178.587 176.600 -0.113 0.000 0.997 56 E CA 1.330 57.674 56.400 -0.094 0.000 0.804 56 E CB -0.544 29.116 29.700 -0.066 0.000 0.757 56 E HN 0.330 nan 8.360 nan 0.000 0.448 57 A N 1.217 123.937 122.820 -0.167 0.000 1.892 57 A HA -0.313 4.009 4.320 0.003 0.000 0.218 57 A C 2.176 179.688 177.584 -0.120 0.000 1.188 57 A CA 2.151 54.077 52.037 -0.185 0.000 0.631 57 A CB -0.657 17.967 19.000 -0.625 0.000 0.822 57 A HN 0.168 nan 8.150 nan 0.000 0.447 58 R N -0.966 119.358 120.500 -0.293 0.000 2.096 58 R HA -0.177 4.165 4.340 0.003 0.000 0.240 58 R C 2.245 178.391 176.300 -0.256 0.000 1.139 58 R CA 2.160 57.878 56.100 -0.637 0.000 0.952 58 R CB -0.362 29.495 30.300 -0.738 0.000 0.854 58 R HN 0.588 nan 8.270 nan 0.000 0.436 59 M N 0.445 119.946 119.600 -0.165 0.000 2.086 59 M HA -0.173 4.309 4.480 0.003 0.000 0.261 59 M C 2.321 178.597 176.300 -0.041 0.000 1.067 59 M CA 1.570 56.813 55.300 -0.095 0.000 1.116 59 M CB -0.164 32.384 32.600 -0.087 0.000 1.348 59 M HN 0.212 nan 8.290 nan 0.000 0.407 60 L N -0.776 120.442 121.223 -0.008 0.000 2.046 60 L HA -0.200 4.142 4.340 0.003 0.000 0.208 60 L C 2.330 179.334 176.870 0.223 0.000 1.077 60 L CA 0.921 55.803 54.840 0.070 0.000 0.747 60 L CB -0.822 41.290 42.059 0.089 0.000 0.896 60 L HN 0.160 nan 8.230 nan 0.000 0.432 61 V N -0.500 119.539 119.914 0.207 0.000 2.427 61 V HA -0.264 3.858 4.120 0.003 0.000 0.248 61 V C 2.036 178.158 176.094 0.045 0.000 1.051 61 V CA 1.787 64.210 62.300 0.205 0.000 1.048 61 V CB -0.530 31.509 31.823 0.359 0.000 0.666 61 V HN 0.368 nan 8.190 nan 0.000 0.456 62 D N 1.205 121.579 120.400 -0.042 0.000 2.103 62 D HA -0.194 4.447 4.640 0.003 0.000 0.190 62 D C 1.962 178.196 176.300 -0.111 0.000 0.997 62 D CA 1.896 55.775 54.000 -0.201 0.000 0.833 62 D CB -0.366 40.339 40.800 -0.159 0.000 0.961 62 D HN 0.680 nan 8.370 nan 0.000 0.447 63 N N -0.007 118.671 118.700 -0.036 0.000 2.396 63 N HA -0.116 4.626 4.740 0.003 0.000 0.180 63 N C 1.572 177.103 175.510 0.035 0.000 1.028 63 N CA 0.740 53.784 53.050 -0.011 0.000 0.893 63 N CB -0.275 38.201 38.487 -0.018 0.000 0.967 63 N HN -0.022 nan 8.380 nan 0.000 0.440 64 R N 0.463 121.015 120.500 0.088 0.000 2.066 64 R HA 0.122 4.464 4.340 0.003 0.000 0.232 64 R C 1.893 178.225 176.300 0.053 0.000 1.131 64 R CA 0.757 56.930 56.100 0.121 0.000 0.955 64 R CB -1.069 29.349 30.300 0.197 0.000 0.851 64 R HN 0.273 nan 8.270 nan 0.000 0.432 65 L N 0.669 121.885 121.223 -0.012 0.000 2.043 65 L HA -0.164 4.178 4.340 0.003 0.000 0.212 65 L C 2.335 179.258 176.870 0.089 0.000 1.075 65 L CA 1.931 56.730 54.840 -0.068 0.000 0.752 65 L CB -0.371 41.516 42.059 -0.286 0.000 0.891 65 L HN 0.166 nan 8.230 nan 0.000 0.432 66 R N -1.246 119.287 120.500 0.055 0.000 2.070 66 R HA -0.226 4.116 4.340 0.003 0.000 0.233 66 R C 2.281 178.629 176.300 0.080 0.000 1.137 66 R CA 1.768 57.923 56.100 0.091 0.000 0.945 66 R CB -0.483 29.828 30.300 0.019 0.000 0.845 66 R HN 0.498 nan 8.270 nan 0.000 0.430 67 Q N 0.932 120.767 119.800 0.058 0.000 2.226 67 Q HA -0.149 4.193 4.340 0.003 0.000 0.204 67 Q C 1.869 177.896 176.000 0.046 0.000 0.975 67 Q CA 1.233 57.061 55.803 0.041 0.000 0.866 67 Q CB -0.026 28.739 28.738 0.045 0.000 0.915 67 Q HN 0.376 nan 8.270 nan 0.000 0.440 68 L N 0.048 121.324 121.223 0.088 0.000 2.201 68 L HA -0.123 4.219 4.340 0.003 0.000 0.212 68 L C 2.634 179.531 176.870 0.045 0.000 1.105 68 L CA 1.024 55.921 54.840 0.095 0.000 0.775 68 L CB -0.294 41.859 42.059 0.157 0.000 0.913 68 L HN 0.178 nan 8.230 nan 0.000 0.440 69 R N 0.604 121.098 120.500 -0.010 0.000 2.081 69 R HA -0.146 4.196 4.340 0.003 0.000 0.235 69 R C 2.359 178.584 176.300 -0.126 0.000 1.131 69 R CA 1.405 57.363 56.100 -0.237 0.000 0.960 69 R CB -0.267 29.812 30.300 -0.368 0.000 0.856 69 R HN 0.109 nan 8.270 nan 0.000 0.436 70 R N -0.736 119.727 120.500 -0.062 0.000 2.237 70 R HA -0.089 4.253 4.340 0.003 0.000 0.219 70 R C 0.129 176.409 176.300 -0.034 0.000 1.080 70 R CA 1.776 57.849 56.100 -0.045 0.000 0.995 70 R CB 0.163 30.449 30.300 -0.024 0.000 0.875 70 R HN 0.574 nan 8.270 nan 0.000 0.462 71 D N -3.288 117.096 120.400 -0.027 0.000 2.061 71 D HA 0.003 4.645 4.640 0.003 0.000 0.314 71 D C 0.137 176.429 176.300 -0.013 0.000 1.237 71 D CA 0.020 54.009 54.000 -0.018 0.000 1.206 71 D CB -0.274 40.522 40.800 -0.007 0.000 1.911 71 D HN 0.007 nan 8.370 nan 0.000 0.481 72 A N 0.362 123.182 122.820 0.000 0.000 3.163 72 A HA 0.730 5.051 4.320 0.003 0.000 0.283 72 A C 0.860 178.455 177.584 0.018 0.000 1.412 72 A CA 0.278 52.320 52.037 0.008 0.000 1.053 72 A CB -1.211 17.798 19.000 0.015 0.000 1.082 72 A HN 0.534 nan 8.150 nan 0.000 0.639 73 S N -0.697 115.003 115.700 -0.000 0.000 2.652 73 S HA 0.797 5.269 4.470 0.003 0.000 0.267 73 S C 0.017 174.625 174.600 0.015 0.000 1.201 73 S CA 0.357 58.560 58.200 0.006 0.000 0.996 73 S CB 0.500 63.659 63.200 -0.069 0.000 1.054 73 S HN 1.913 nan 8.310 nan 0.000 0.561 74 L N 0.531 121.771 121.223 0.027 0.000 2.378 74 L HA 0.572 4.913 4.340 0.003 0.000 0.256 74 L C -0.000 176.914 176.870 0.074 0.000 1.316 74 L CA 0.024 54.907 54.840 0.072 0.000 0.835 74 L CB -1.789 40.277 42.059 0.012 0.000 0.987 74 L HN 1.072 nan 8.230 nan 0.000 0.534 75 Q N -0.630 119.210 119.800 0.066 0.000 1.555 75 Q HA -0.331 4.011 4.340 0.003 0.000 0.344 75 Q C 1.167 177.215 176.000 0.080 0.000 0.887 75 Q CA 2.137 57.974 55.803 0.056 0.000 0.829 75 Q CB -0.555 28.205 28.738 0.037 0.000 3.625 75 Q HN 0.900 nan 8.270 nan 0.000 0.622 76 E N -0.214 120.028 120.200 0.071 0.000 2.171 76 E HA -0.244 4.108 4.350 0.003 0.000 0.197 76 E C 1.698 178.350 176.600 0.088 0.000 0.997 76 E CA 1.542 57.978 56.400 0.060 0.000 0.810 76 E CB -0.273 29.454 29.700 0.046 0.000 0.738 76 E HN 0.389 nan 8.360 nan 0.000 0.467 77 Y N 1.926 122.219 120.300 -0.012 0.000 2.114 77 Y HA -0.376 4.175 4.550 0.003 0.000 0.282 77 Y C 2.616 178.513 175.900 -0.004 0.000 1.165 77 Y CA 2.193 60.285 58.100 -0.015 0.000 1.148 77 Y CB -0.972 37.477 38.460 -0.018 0.000 0.972 77 Y HN 0.161 nan 8.280 nan 0.000 0.504 78 N N -0.233 118.509 118.700 0.070 0.000 2.142 78 N HA -0.208 4.534 4.740 0.003 0.000 0.186 78 N C 1.783 177.277 175.510 -0.027 0.000 1.023 78 N CA 1.682 54.732 53.050 -0.000 0.000 0.852 78 N CB -0.788 37.732 38.487 0.055 0.000 0.998 78 N HN 0.672 nan 8.380 nan 0.000 0.424 79 Q N -0.644 119.152 119.800 -0.005 0.000 2.061 79 Q HA 0.015 4.357 4.340 0.003 0.000 0.204 79 Q C 2.168 178.160 176.000 -0.015 0.000 0.984 79 Q CA 1.301 57.101 55.803 -0.005 0.000 0.846 79 Q CB -0.106 28.631 28.738 -0.001 0.000 0.902 79 Q HN 0.641 nan 8.270 nan 0.000 0.421 80 L N 0.105 121.304 121.223 -0.040 0.000 2.209 80 L HA -0.143 4.199 4.340 0.003 0.000 0.207 80 L C 2.446 179.301 176.870 -0.026 0.000 1.094 80 L CA 0.787 55.607 54.840 -0.033 0.000 0.790 80 L CB -0.021 42.005 42.059 -0.055 0.000 0.932 80 L HN 0.299 nan 8.230 nan 0.000 0.447 81 Q N -0.619 119.091 119.800 -0.150 0.000 2.230 81 Q HA -0.255 4.086 4.340 0.003 0.000 0.202 81 Q C 2.107 178.135 176.000 0.047 0.000 0.963 81 Q CA 1.297 57.016 55.803 -0.139 0.000 0.866 81 Q CB 0.132 28.630 28.738 -0.400 0.000 0.931 81 Q HN 0.498 nan 8.270 nan 0.000 0.452 82 Q N -0.320 119.493 119.800 0.022 0.000 2.049 82 Q HA -0.146 4.195 4.340 0.003 0.000 0.198 82 Q C 2.156 178.202 176.000 0.077 0.000 0.971 82 Q CA 1.478 57.310 55.803 0.049 0.000 0.833 82 Q CB -0.246 28.506 28.738 0.024 0.000 0.896 82 Q HN 0.470 nan 8.270 nan 0.000 0.434 83 V N 0.454 120.412 119.914 0.074 0.000 2.568 83 V HA -0.241 3.881 4.120 0.003 0.000 0.253 83 V C 2.036 178.215 176.094 0.142 0.000 1.072 83 V CA 2.060 64.410 62.300 0.083 0.000 1.084 83 V CB -0.888 30.973 31.823 0.063 0.000 0.676 83 V HN 0.403 nan 8.190 nan 0.000 0.469 84 F N 1.424 121.403 119.950 0.048 0.000 2.113 84 F HA -0.015 4.513 4.527 0.002 0.000 0.297 84 F C 2.657 178.556 175.800 0.165 0.000 1.103 84 F CA 2.551 60.644 58.000 0.154 0.000 1.248 84 F CB -0.321 38.730 39.000 0.084 0.000 0.999 84 F HN 0.247 nan 8.300 nan 0.000 0.475 85 K N 0.257 120.753 120.400 0.160 0.000 2.009 85 K HA -0.168 4.154 4.320 0.003 0.000 0.210 85 K C 1.880 178.468 176.600 -0.021 0.000 1.049 85 K CA 1.984 58.302 56.287 0.053 0.000 0.929 85 K CB -2.019 30.530 32.500 0.081 0.000 0.714 85 K HN 0.518 nan 8.250 nan 0.000 0.440 86 Q N -0.142 119.651 119.800 -0.011 0.000 2.415 86 Q HA 0.147 4.489 4.340 0.003 0.000 0.206 86 Q C 1.889 177.839 176.000 -0.083 0.000 0.946 86 Q CA 1.441 57.222 55.803 -0.035 0.000 0.951 86 Q CB -0.557 28.172 28.738 -0.015 0.000 1.026 86 Q HN 0.712 nan 8.270 nan 0.000 0.510 87 T N -2.595 111.854 114.554 -0.175 0.000 2.964 87 T HA 0.288 4.640 4.350 0.003 0.000 0.249 87 T C 0.810 175.106 174.700 -0.674 0.000 1.000 87 T CA 0.798 62.672 62.100 -0.377 0.000 0.992 87 T CB 0.104 68.692 68.868 -0.467 0.000 1.087 87 T HN 0.512 nan 8.240 nan 0.000 0.489 88 F N 1.161 120.974 119.950 -0.228 0.000 2.537 88 F HA 0.550 5.079 4.527 0.004 0.000 0.275 88 F C 1.456 177.139 175.800 -0.194 0.000 0.947 88 F CA -0.121 57.726 58.000 -0.255 0.000 1.238 88 F CB -0.306 38.397 39.000 -0.497 0.000 1.071 88 F HN 0.074 nan 8.300 nan 0.000 0.749 89 L N 0.000 121.199 121.223 -0.040 0.000 2.949 89 L HA 0.000 4.342 4.340 0.003 0.000 0.249 89 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 89 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502