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 3ofd_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.611 174.600 0.019 0.000 0.000 1 S CA 0.000 58.212 58.200 0.020 0.000 0.000 1 S CB 0.000 63.210 63.200 0.017 0.000 0.000 2 R N 0.248 120.760 120.500 0.019 0.000 3.679 2 R HA -0.160 4.180 4.340 -0.000 0.000 0.268 2 R C 0.447 176.755 176.300 0.013 0.000 1.129 2 R CA 1.145 57.254 56.100 0.016 0.000 0.747 2 R CB -2.834 27.477 30.300 0.019 0.000 1.116 2 R HN 1.129 nan 8.270 nan 0.000 0.488 3 V N -2.391 117.533 119.914 0.016 0.000 2.359 3 V HA 0.016 4.136 4.120 -0.000 0.000 0.248 3 V C 2.023 178.125 176.094 0.014 0.000 1.091 3 V CA -0.108 62.203 62.300 0.018 0.000 1.103 3 V CB 0.569 32.407 31.823 0.025 0.000 1.176 3 V HN 0.400 nan 8.190 nan 0.000 0.488 4 C N 3.386 122.690 119.300 0.006 0.000 2.409 4 C HA -0.085 4.375 4.460 -0.000 0.000 0.284 4 C C 2.237 177.230 174.990 0.005 0.000 1.354 4 C CA 1.547 60.563 59.018 -0.003 0.000 1.787 4 C CB -1.098 26.637 27.740 -0.008 0.000 1.900 4 C HN 1.227 nan 8.230 nan 0.000 0.520 5 Q N -1.720 118.089 119.800 0.016 0.000 2.446 5 Q HA -0.314 4.026 4.340 -0.000 0.000 0.184 5 Q C 1.457 177.465 176.000 0.014 0.000 2.887 5 Q CA 2.813 58.633 55.803 0.028 0.000 0.208 5 Q CB -1.736 27.026 28.738 0.041 0.000 0.206 5 Q HN 0.588 nan 8.270 nan 0.000 0.395 6 V N -0.202 119.707 119.914 -0.007 0.000 2.379 6 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 6 V C 1.573 177.652 176.094 -0.025 0.000 1.044 6 V CA 3.105 65.385 62.300 -0.032 0.000 1.036 6 V CB -0.176 31.607 31.823 -0.067 0.000 0.664 6 V HN 0.815 nan 8.190 nan 0.000 0.453 7 T N -3.831 110.711 114.554 -0.019 0.000 3.043 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.272 7 T C 1.396 176.091 174.700 -0.007 0.000 0.990 7 T CA 0.744 62.835 62.100 -0.015 0.000 0.897 7 T CB 0.207 69.063 68.868 -0.019 0.000 1.111 7 T HN 1.563 nan 8.240 nan 0.000 0.529 8 G N 2.443 111.241 108.800 -0.002 0.000 2.341 8 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 8 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 8 G C -0.137 174.765 174.900 0.003 0.000 1.021 8 G CA 0.223 45.325 45.100 0.003 0.000 0.905 8 G HN 0.695 nan 8.290 nan 0.000 0.508 9 K N -0.103 120.297 120.400 -0.001 0.000 2.401 9 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 9 K C 1.015 177.620 176.600 0.009 0.000 1.018 9 K CA 0.168 56.456 56.287 0.002 0.000 0.981 9 K CB 0.669 33.168 32.500 -0.002 0.000 0.933 9 K HN 0.410 nan 8.250 nan 0.000 0.477 10 R N 2.098 122.607 120.500 0.016 0.000 2.912 10 R HA 0.372 4.712 4.340 -0.000 0.000 0.262 10 R C -2.514 173.807 176.300 0.035 0.000 1.057 10 R CA -2.085 54.028 56.100 0.022 0.000 0.981 10 R CB 1.164 31.476 30.300 0.020 0.000 1.201 10 R HN 0.442 nan 8.270 nan 0.000 0.484 11 P HA 0.040 nan 4.420 nan 0.000 0.274 11 P C -0.442 176.892 177.300 0.057 0.000 1.291 11 P CA -0.110 63.020 63.100 0.050 0.000 0.815 11 P CB 0.595 32.316 31.700 0.035 0.000 0.897 12 V N 1.597 121.564 119.914 0.088 0.000 2.472 12 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 12 V C 0.430 176.597 176.094 0.122 0.000 1.037 12 V CA -0.686 61.673 62.300 0.098 0.000 0.908 12 V CB 1.072 32.959 31.823 0.106 0.000 0.985 12 V HN 0.549 nan 8.190 nan 0.000 0.454 13 T N 2.666 117.267 114.554 0.079 0.000 2.779 13 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 13 T C 0.543 175.298 174.700 0.092 0.000 0.938 13 T CA 0.258 62.386 62.100 0.047 0.000 1.119 13 T CB 0.648 69.526 68.868 0.017 0.000 0.891 13 T HN 1.354 nan 8.240 nan 0.000 0.526 14 G N 2.483 111.311 108.800 0.047 0.000 3.122 14 G HA2 0.605 4.565 3.960 -0.000 0.000 0.180 14 G HA3 0.605 4.565 3.960 -0.000 0.000 0.180 14 G C -0.818 174.063 174.900 -0.031 0.000 1.279 14 G CA -0.945 44.241 45.100 0.143 0.000 0.987 14 G HN 0.706 nan 8.290 nan 0.000 0.589 15 N N -0.130 118.567 118.700 -0.006 0.000 2.229 15 N HA 0.243 4.983 4.740 -0.000 0.000 0.298 15 N C 0.338 175.800 175.510 -0.080 0.000 1.114 15 N CA -0.712 52.312 53.050 -0.044 0.000 0.776 15 N CB 2.440 40.937 38.487 0.017 0.000 1.501 15 N HN 0.355 nan 8.380 nan 0.000 0.474 16 N N 1.293 119.937 118.700 -0.093 0.000 2.047 16 N HA -0.021 4.719 4.740 -0.000 0.000 0.193 16 N C -0.363 175.121 175.510 -0.043 0.000 1.055 16 N CA 1.108 54.108 53.050 -0.083 0.000 0.847 16 N CB 0.032 38.474 38.487 -0.076 0.000 1.038 16 N HN 0.449 nan 8.380 nan 0.000 0.427 17 R N 1.107 121.584 120.500 -0.038 0.000 2.690 17 R HA -0.094 4.246 4.340 -0.000 0.000 0.306 17 R C 0.094 176.343 176.300 -0.084 0.000 0.979 17 R CA 0.185 56.262 56.100 -0.039 0.000 0.761 17 R CB -2.060 28.230 30.300 -0.017 0.000 2.077 17 R HN 0.489 nan 8.270 nan 0.000 0.486 18 S N 0.702 116.351 115.700 -0.085 0.000 2.625 18 S HA 0.340 4.810 4.470 -0.000 0.000 0.262 18 S C 0.655 175.144 174.600 -0.186 0.000 1.223 18 S CA -0.471 57.639 58.200 -0.149 0.000 0.993 18 S CB 0.641 63.822 63.200 -0.032 0.000 1.051 18 S HN 0.562 nan 8.310 nan 0.000 0.562 19 H N -0.682 118.393 119.070 0.007 0.000 2.730 19 H HA 0.523 5.079 4.556 -0.000 0.000 0.376 19 H C 1.556 176.888 175.328 0.005 0.000 1.299 19 H CA 0.396 56.448 56.048 0.007 0.000 1.447 19 H CB -0.159 29.606 29.762 0.006 0.000 1.493 19 H HN 0.991 nan 8.280 nan 0.000 0.619 20 A N -0.033 122.866 122.820 0.133 0.000 4.320 20 A HA -0.314 4.006 4.320 -0.000 0.000 0.253 20 A C 1.060 178.668 177.584 0.041 0.000 0.699 20 A CA 1.488 53.567 52.037 0.069 0.000 1.188 20 A CB -2.055 16.982 19.000 0.062 0.000 1.126 20 A HN 0.827 nan 8.150 nan 0.000 0.699 21 L N -2.450 118.791 121.223 0.030 0.000 3.624 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.425 21 L C -0.318 176.555 176.870 0.005 0.000 1.247 21 L CA 0.301 55.145 54.840 0.008 0.000 0.861 21 L CB -2.272 39.794 42.059 0.011 0.000 1.965 21 L HN 0.704 nan 8.230 nan 0.000 0.751 22 N N 1.811 120.514 118.700 0.005 0.000 2.402 22 N HA 0.491 5.231 4.740 -0.000 0.000 0.252 22 N C 0.494 176.000 175.510 -0.007 0.000 1.118 22 N CA 0.533 53.584 53.050 0.002 0.000 0.945 22 N CB 1.435 39.925 38.487 0.005 0.000 1.147 22 N HN 0.417 nan 8.380 nan 0.000 0.495 23 A N 2.440 125.257 122.820 -0.006 0.000 2.310 23 A HA 0.393 4.713 4.320 -0.000 0.000 0.300 23 A C 0.374 177.949 177.584 -0.015 0.000 1.269 23 A CA -0.468 51.562 52.037 -0.011 0.000 0.909 23 A CB -0.208 18.790 19.000 -0.004 0.000 1.144 23 A HN 0.568 nan 8.150 nan 0.000 0.540 24 T N 1.137 115.676 114.554 -0.025 0.000 2.930 24 T HA 0.408 4.758 4.350 -0.000 0.000 0.313 24 T C -0.538 174.134 174.700 -0.047 0.000 1.019 24 T CA -1.109 60.973 62.100 -0.030 0.000 1.004 24 T CB 0.676 69.528 68.868 -0.026 0.000 0.987 24 T HN 0.498 nan 8.240 nan 0.000 0.456 25 K N 2.711 123.085 120.400 -0.044 0.000 2.441 25 K HA -0.190 4.130 4.320 -0.000 0.000 0.256 25 K C 1.187 177.725 176.600 -0.103 0.000 1.051 25 K CA 0.583 56.832 56.287 -0.062 0.000 1.154 25 K CB 0.357 32.831 32.500 -0.044 0.000 0.768 25 K HN 0.998 nan 8.250 nan 0.000 0.482 26 R N 2.299 122.695 120.500 -0.173 0.000 2.221 26 R HA 0.083 4.423 4.340 -0.000 0.000 0.195 26 R C -0.068 176.046 176.300 -0.310 0.000 0.956 26 R CA 0.256 56.203 56.100 -0.254 0.000 1.064 26 R CB 0.343 30.432 30.300 -0.351 0.000 1.049 26 R HN 0.608 nan 8.270 nan 0.000 0.534 27 R N 0.557 120.851 120.500 -0.343 0.000 1.654 27 R HA -0.149 4.191 4.340 -0.000 0.000 0.396 27 R C -1.610 174.496 176.300 -0.322 0.000 1.258 27 R CA 0.139 56.095 56.100 -0.239 0.000 1.036 27 R CB -1.192 29.042 30.300 -0.110 0.000 3.126 27 R HN 0.241 nan 8.270 nan 0.000 0.490 28 F N 5.529 125.480 119.950 0.002 0.000 2.362 28 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 28 F C 0.904 176.708 175.800 0.005 0.000 1.161 28 F CA -0.028 57.974 58.000 0.003 0.000 1.085 28 F CB 0.594 39.595 39.000 0.002 0.000 1.311 28 F HN 0.501 nan 8.300 nan 0.000 0.524 29 L N -1.529 119.818 121.223 0.206 0.000 3.119 29 L HA 0.709 5.049 4.340 -0.000 0.000 0.283 29 L C -3.209 173.714 176.870 0.089 0.000 1.028 29 L CA -1.728 53.181 54.840 0.114 0.000 0.975 29 L CB 0.013 42.115 42.059 0.072 0.000 1.543 29 L HN 0.301 nan 8.230 nan 0.000 0.390 30 P HA 0.445 nan 4.420 nan 0.000 0.295 30 P C -1.655 175.666 177.300 0.035 0.000 1.319 30 P CA -0.494 62.629 63.100 0.038 0.000 0.940 30 P CB 1.309 33.018 31.700 0.016 0.000 1.192 31 N N 2.692 121.414 118.700 0.036 0.000 2.663 31 N HA 0.211 4.951 4.740 -0.000 0.000 0.250 31 N C -0.331 175.071 175.510 -0.180 0.000 1.129 31 N CA -0.731 52.360 53.050 0.069 0.000 0.995 31 N CB 0.096 38.708 38.487 0.208 0.000 1.324 31 N HN 0.134 nan 8.380 nan 0.000 0.512 32 L N 2.995 124.125 121.223 -0.154 0.000 2.307 32 L HA 0.296 4.636 4.340 -0.000 0.000 0.282 32 L C 0.715 177.441 176.870 -0.240 0.000 1.051 32 L CA -0.397 54.271 54.840 -0.287 0.000 0.804 32 L CB 0.355 42.362 42.059 -0.088 0.000 1.197 32 L HN 0.771 nan 8.230 nan 0.000 0.431 33 H N -0.111 118.987 119.070 0.046 0.000 3.757 33 H HA 0.184 4.740 4.556 -0.000 0.000 0.214 33 H C -0.321 175.035 175.328 0.046 0.000 1.275 33 H CA -0.360 55.712 56.048 0.039 0.000 1.205 33 H CB 0.001 29.780 29.762 0.029 0.000 2.906 33 H HN 0.525 nan 8.280 nan 0.000 0.550 34 S N 1.026 116.789 115.700 0.105 0.000 3.446 34 S HA -0.221 4.249 4.470 -0.000 0.000 0.855 34 S C -0.445 174.243 174.600 0.147 0.000 1.192 34 S CA 1.101 59.367 58.200 0.109 0.000 0.926 34 S CB -0.454 62.791 63.200 0.075 0.000 0.618 34 S HN 1.023 nan 8.310 nan 0.000 0.281 35 H N 0.812 119.857 119.070 -0.043 0.000 3.163 35 H HA 0.331 4.887 4.556 -0.000 0.000 0.298 35 H C -0.663 174.482 175.328 -0.306 0.000 1.187 35 H CA -0.582 55.343 56.048 -0.205 0.000 1.525 35 H CB 0.508 30.097 29.762 -0.289 0.000 2.172 35 H HN 0.642 nan 8.280 nan 0.000 0.397 36 R N 4.086 124.347 120.500 -0.400 0.000 2.438 36 R HA 0.329 4.669 4.340 -0.000 0.000 0.287 36 R C -0.814 175.359 176.300 -0.210 0.000 1.077 36 R CA -0.145 55.844 56.100 -0.186 0.000 1.034 36 R CB 0.747 30.892 30.300 -0.258 0.000 0.993 36 R HN 0.144 nan 8.270 nan 0.000 0.459 37 F N 0.843 120.971 119.950 0.297 0.000 2.541 37 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 37 F C 0.043 176.237 175.800 0.656 0.000 1.057 37 F CA -0.680 57.553 58.000 0.389 0.000 0.975 37 F CB 1.278 40.423 39.000 0.241 0.000 1.246 37 F HN 0.418 nan 8.300 nan 0.000 0.484 38 W N 2.822 124.451 121.300 0.550 0.000 2.433 38 W HA 0.478 5.138 4.660 -0.000 0.000 0.315 38 W C -0.115 176.503 176.519 0.165 0.000 1.087 38 W CA -0.831 56.713 57.345 0.332 0.000 1.205 38 W CB 1.842 31.483 29.460 0.302 0.000 1.288 38 W HN 0.461 nan 8.180 nan 0.000 0.504 39 V N 1.291 120.792 119.914 -0.689 0.000 3.307 39 V HA 0.120 4.240 4.120 -0.000 0.000 0.244 39 V C 1.159 176.755 176.094 -0.831 0.000 1.196 39 V CA 1.050 62.995 62.300 -0.592 0.000 1.132 39 V CB 0.421 32.025 31.823 -0.365 0.000 0.875 39 V HN 0.782 nan 8.190 nan 0.000 0.468 40 E N 0.562 119.852 120.200 -1.517 0.000 4.277 40 E HA -0.344 4.006 4.350 -0.000 0.000 0.189 40 E C 1.710 178.021 176.600 -0.483 0.000 1.264 40 E CA 2.473 58.340 56.400 -0.888 0.000 2.321 40 E CB -1.975 27.456 29.700 -0.449 0.000 1.841 40 E HN 0.657 nan 8.360 nan 0.000 0.373 41 S N 0.986 116.480 115.700 -0.343 0.000 2.489 41 S HA -0.284 4.186 4.470 -0.000 0.000 0.261 41 S C 1.808 176.298 174.600 -0.183 0.000 1.059 41 S CA 2.175 60.252 58.200 -0.204 0.000 1.372 41 S CB -0.547 62.556 63.200 -0.162 0.000 1.253 41 S HN 0.467 nan 8.310 nan 0.000 0.432 42 E N 0.821 120.916 120.200 -0.175 0.000 2.333 42 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 42 E C 0.112 176.626 176.600 -0.144 0.000 1.007 42 E CA 0.560 56.894 56.400 -0.111 0.000 0.845 42 E CB -0.024 29.646 29.700 -0.050 0.000 0.766 42 E HN 0.258 nan 8.360 nan 0.000 0.507 43 K N -0.064 120.155 120.400 -0.303 0.000 3.372 43 K HA -0.219 4.101 4.320 -0.000 0.000 0.272 43 K C -1.222 175.311 176.600 -0.112 0.000 1.037 43 K CA 1.227 57.334 56.287 -0.299 0.000 0.777 43 K CB -1.280 31.173 32.500 -0.080 0.000 1.347 43 K HN 0.451 nan 8.250 nan 0.000 0.460 44 R N -1.268 119.117 120.500 -0.192 0.000 2.741 44 R HA 0.456 4.796 4.340 -0.000 0.000 0.274 44 R C -1.124 175.297 176.300 0.202 0.000 1.029 44 R CA -1.076 55.101 56.100 0.129 0.000 0.880 44 R CB 0.569 30.932 30.300 0.104 0.000 1.264 44 R HN -0.031 nan 8.270 nan 0.000 0.465 45 F N 1.853 122.041 119.950 0.396 0.000 2.390 45 F HA 0.338 4.865 4.527 -0.000 0.000 0.361 45 F C 0.313 176.245 175.800 0.220 0.000 1.124 45 F CA -0.884 57.317 58.000 0.336 0.000 1.149 45 F CB 2.031 41.168 39.000 0.228 0.000 1.160 45 F HN 0.275 nan 8.300 nan 0.000 0.501 46 V N 1.059 121.230 119.914 0.429 0.000 2.398 46 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 46 V C -0.071 176.233 176.094 0.350 0.000 1.026 46 V CA -0.618 61.868 62.300 0.310 0.000 0.868 46 V CB 1.136 33.083 31.823 0.207 0.000 0.982 46 V HN 0.713 nan 8.190 nan 0.000 0.443 47 T N 6.102 120.812 114.554 0.261 0.000 2.767 47 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 47 T C -0.751 174.093 174.700 0.239 0.000 0.973 47 T CA -0.416 61.821 62.100 0.230 0.000 0.996 47 T CB 0.456 69.395 68.868 0.119 0.000 0.927 47 T HN 0.680 nan 8.240 nan 0.000 0.456 48 L N 4.916 126.326 121.223 0.311 0.000 2.406 48 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 48 L C 0.534 177.520 176.870 0.194 0.000 0.980 48 L CA -1.069 53.912 54.840 0.236 0.000 0.831 48 L CB 1.999 44.180 42.059 0.203 0.000 1.253 48 L HN 0.606 nan 8.230 nan 0.000 0.406 49 R N 2.840 123.409 120.500 0.114 0.000 2.543 49 R HA 0.171 4.511 4.340 -0.000 0.000 0.348 49 R C -0.092 176.227 176.300 0.031 0.000 0.981 49 R CA -0.029 56.107 56.100 0.059 0.000 1.019 49 R CB -0.123 30.201 30.300 0.041 0.000 0.944 49 R HN 0.485 nan 8.270 nan 0.000 0.425 50 V N -0.791 119.128 119.914 0.007 0.000 3.184 50 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 50 V C 0.054 176.080 176.094 -0.112 0.000 1.243 50 V CA -0.994 61.297 62.300 -0.016 0.000 1.058 50 V CB 2.001 33.860 31.823 0.060 0.000 1.183 50 V HN 0.622 nan 8.190 nan 0.000 0.471 51 S N -0.518 115.137 115.700 -0.075 0.000 2.634 51 S HA 0.907 5.377 4.470 -0.000 0.000 0.296 51 S C -0.041 174.536 174.600 -0.039 0.000 1.104 51 S CA -0.277 57.872 58.200 -0.085 0.000 0.920 51 S CB 1.393 64.565 63.200 -0.046 0.000 1.111 51 S HN 1.942 nan 8.310 nan 0.000 0.493 52 A N 1.464 124.279 122.820 -0.010 0.000 2.425 52 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 52 A C 1.268 178.853 177.584 0.000 0.000 1.077 52 A CA 0.430 52.475 52.037 0.013 0.000 0.781 52 A CB -0.225 18.797 19.000 0.036 0.000 1.020 52 A HN 1.285 nan 8.150 nan 0.000 0.494 53 K N -0.011 120.388 120.400 -0.000 0.000 4.378 53 K HA -0.238 4.082 4.320 -0.000 0.000 0.416 53 K C 1.233 177.824 176.600 -0.016 0.000 0.469 53 K CA 2.551 58.833 56.287 -0.008 0.000 1.807 53 K CB -1.922 30.572 32.500 -0.009 0.000 0.965 53 K HN 1.362 nan 8.250 nan 0.000 0.530 54 G N 0.455 109.244 108.800 -0.018 0.000 2.598 54 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 54 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 54 G C 1.522 176.408 174.900 -0.023 0.000 1.131 54 G CA 0.918 46.003 45.100 -0.025 0.000 0.785 54 G HN 0.418 nan 8.290 nan 0.000 0.539 55 M N -1.303 118.293 119.600 -0.006 0.000 2.730 55 M HA 0.238 4.718 4.480 -0.000 0.000 0.258 55 M C 2.345 178.643 176.300 -0.003 0.000 1.279 55 M CA -0.062 55.245 55.300 0.012 0.000 1.183 55 M CB 0.200 32.819 32.600 0.031 0.000 1.291 55 M HN 0.081 nan 8.290 nan 0.000 0.518 56 R N 0.463 120.961 120.500 -0.003 0.000 2.200 56 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 56 R C 1.803 178.093 176.300 -0.016 0.000 1.127 56 R CA 1.156 57.253 56.100 -0.004 0.000 0.989 56 R CB -0.064 30.235 30.300 -0.003 0.000 0.869 56 R HN 0.248 nan 8.270 nan 0.000 0.459 57 V N 0.369 120.266 119.914 -0.028 0.000 2.599 57 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 57 V C 1.953 178.012 176.094 -0.059 0.000 1.046 57 V CA 1.099 63.375 62.300 -0.040 0.000 1.065 57 V CB 0.000 31.797 31.823 -0.043 0.000 0.703 57 V HN 0.303 nan 8.190 nan 0.000 0.464 58 I N 0.474 120.995 120.570 -0.081 0.000 2.756 58 I HA -0.137 4.033 4.170 -0.000 0.000 0.262 58 I C 1.617 177.687 176.117 -0.078 0.000 1.225 58 I CA 1.168 62.390 61.300 -0.130 0.000 1.472 58 I CB -0.283 37.578 38.000 -0.232 0.000 1.094 58 I HN 0.369 nan 8.210 nan 0.000 0.454 59 D N 0.341 120.722 120.400 -0.033 0.000 2.271 59 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 59 D C 1.888 178.181 176.300 -0.012 0.000 0.967 59 D CA 0.757 54.754 54.000 -0.005 0.000 0.867 59 D CB 0.292 41.099 40.800 0.012 0.000 0.960 59 D HN 0.256 nan 8.370 nan 0.000 0.509 60 K N 0.747 121.133 120.400 -0.023 0.000 2.189 60 K HA 0.091 4.411 4.320 -0.000 0.000 0.218 60 K C 1.739 178.320 176.600 -0.031 0.000 1.031 60 K CA -0.074 56.200 56.287 -0.022 0.000 0.962 60 K CB 0.304 32.792 32.500 -0.020 0.000 1.005 60 K HN -0.266 nan 8.250 nan 0.000 0.459 61 K N -0.055 120.322 120.400 -0.038 0.000 2.163 61 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 61 K C 0.399 176.967 176.600 -0.052 0.000 1.048 61 K CA 1.330 57.591 56.287 -0.043 0.000 0.928 61 K CB -0.299 32.171 32.500 -0.049 0.000 0.716 61 K HN 0.605 nan 8.250 nan 0.000 0.459 62 G N -0.554 108.206 108.800 -0.066 0.000 2.697 62 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.684 62 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.684 62 G C 0.382 175.213 174.900 -0.115 0.000 1.274 62 G CA -0.474 44.582 45.100 -0.073 0.000 0.806 62 G HN 0.026 nan 8.290 nan 0.000 0.644 63 I N 0.211 120.706 120.570 -0.126 0.000 2.094 63 I HA -0.219 3.951 4.170 -0.000 0.000 0.236 63 I C 2.049 178.045 176.117 -0.202 0.000 1.016 63 I CA 2.499 63.686 61.300 -0.189 0.000 1.294 63 I CB -0.653 37.262 38.000 -0.142 0.000 1.006 63 I HN 0.576 nan 8.210 nan 0.000 0.397 64 D N 0.283 120.594 120.400 -0.149 0.000 2.117 64 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 64 D C 2.230 178.469 176.300 -0.102 0.000 0.982 64 D CA 2.116 56.038 54.000 -0.129 0.000 0.828 64 D CB -0.252 40.490 40.800 -0.096 0.000 0.967 64 D HN 0.480 nan 8.370 nan 0.000 0.464 65 T N 1.009 115.511 114.554 -0.087 0.000 2.737 65 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 65 T C 2.126 176.780 174.700 -0.077 0.000 1.040 65 T CA 0.671 62.731 62.100 -0.066 0.000 1.142 65 T CB -0.177 68.656 68.868 -0.058 0.000 0.861 65 T HN 0.005 nan 8.240 nan 0.000 0.456 66 V N 0.721 120.563 119.914 -0.120 0.000 3.217 66 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 66 V C 1.779 177.773 176.094 -0.167 0.000 1.135 66 V CA 0.983 63.198 62.300 -0.142 0.000 1.142 66 V CB -0.484 31.220 31.823 -0.199 0.000 0.754 66 V HN 0.432 nan 8.190 nan 0.000 0.484 67 L N -0.350 120.765 121.223 -0.180 0.000 2.628 67 L HA 0.313 4.653 4.340 -0.000 0.000 0.229 67 L C 2.241 179.145 176.870 0.057 0.000 1.137 67 L CA 0.574 55.307 54.840 -0.179 0.000 0.909 67 L CB -0.278 41.580 42.059 -0.335 0.000 1.137 67 L HN 0.244 nan 8.230 nan 0.000 0.470 68 A N 0.180 123.005 122.820 0.008 0.000 1.840 68 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 68 A C 1.259 178.875 177.584 0.052 0.000 1.198 68 A CA 0.763 52.817 52.037 0.029 0.000 0.608 68 A CB -0.195 18.804 19.000 -0.003 0.000 0.839 68 A HN 0.342 nan 8.150 nan 0.000 0.443 69 E N -1.226 118.995 120.200 0.035 0.000 3.056 69 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 69 E C 0.877 177.541 176.600 0.107 0.000 1.468 69 E CA 0.333 56.760 56.400 0.045 0.000 1.219 69 E CB 0.043 29.755 29.700 0.020 0.000 1.119 69 E HN 0.348 nan 8.360 nan 0.000 0.710 70 L N -2.463 118.816 121.223 0.094 0.000 3.370 70 L HA -0.458 3.882 4.340 -0.000 0.000 0.308 70 L C 1.994 178.906 176.870 0.071 0.000 4.222 70 L CA 2.059 56.986 54.840 0.145 0.000 1.163 70 L CB -1.167 41.097 42.059 0.342 0.000 3.373 70 L HN 0.496 nan 8.230 nan 0.000 0.809 71 R N 0.702 121.246 120.500 0.073 0.000 2.189 71 R HA 0.117 4.457 4.340 -0.000 0.000 0.218 71 R C 2.001 178.283 176.300 -0.029 0.000 1.074 71 R CA 1.096 57.147 56.100 -0.082 0.000 0.991 71 R CB -0.068 30.180 30.300 -0.086 0.000 0.883 71 R HN 0.548 nan 8.270 nan 0.000 0.457 72 A N 0.088 122.915 122.820 0.013 0.000 2.239 72 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 72 A C 1.327 178.909 177.584 -0.002 0.000 1.171 72 A CA 0.748 52.787 52.037 0.004 0.000 0.768 72 A CB 0.036 19.044 19.000 0.012 0.000 0.790 72 A HN 0.223 nan 8.150 nan 0.000 0.478 73 R N -2.151 118.346 120.500 -0.005 0.000 2.541 73 R HA 0.311 4.651 4.340 -0.000 0.000 0.332 73 R C 0.703 176.989 176.300 -0.023 0.000 0.951 73 R CA 0.594 56.689 56.100 -0.008 0.000 1.136 73 R CB 0.510 30.812 30.300 0.004 0.000 1.449 73 R HN 0.607 nan 8.270 nan 0.000 0.531 74 G N 1.868 110.639 108.800 -0.048 0.000 2.417 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.291 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.291 74 G C -0.514 174.340 174.900 -0.077 0.000 1.094 74 G CA -0.164 44.889 45.100 -0.079 0.000 1.146 74 G HN 0.372 nan 8.290 nan 0.000 0.519 75 E N 0.845 120.988 120.200 -0.095 0.000 3.351 75 E HA 0.335 4.685 4.350 -0.000 0.000 0.220 75 E C 0.958 177.507 176.600 -0.085 0.000 1.150 75 E CA -0.156 56.219 56.400 -0.042 0.000 1.359 75 E CB 0.334 30.058 29.700 0.041 0.000 1.365 75 E HN 0.966 nan 8.360 nan 0.000 0.434 76 K N 0.542 120.846 120.400 -0.160 0.000 2.004 76 K HA -0.392 3.928 4.320 -0.000 0.000 0.330 76 K C 0.041 176.435 176.600 -0.343 0.000 1.691 76 K CA 0.984 57.177 56.287 -0.157 0.000 0.727 76 K CB -1.593 30.902 32.500 -0.007 0.000 0.956 76 K HN 0.267 nan 8.250 nan 0.000 0.826 77 Y N 0.000 120.317 120.300 0.028 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.120 58.100 0.034 0.000 0.000 77 Y CB 0.000 38.481 38.460 0.035 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000