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 3kg0_1_B DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVNIAVWTDH DAFRRALAQP GFLPHATALR ALSTSEHGLF TARQTLPE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.611 177.584 0.045 0.000 1.274 11 A CA 0.000 52.064 52.037 0.044 0.000 0.836 11 A CB 0.000 19.020 19.000 0.033 0.000 0.831 12 D N 1.766 122.193 120.400 0.045 0.000 2.389 12 D HA 0.309 4.950 4.640 0.002 0.000 0.247 12 D C 0.349 176.682 176.300 0.055 0.000 1.128 12 D CA 0.346 54.371 54.000 0.042 0.000 0.884 12 D CB 0.764 41.585 40.800 0.035 0.000 1.194 12 D HN 0.494 nan 8.370 nan 0.000 0.441 13 E N 0.832 121.059 120.200 0.046 0.000 2.502 13 E HA 0.067 4.418 4.350 0.002 0.000 0.261 13 E C -0.771 175.865 176.600 0.060 0.000 0.974 13 E CA 0.041 56.472 56.400 0.051 0.000 0.936 13 E CB 0.675 30.387 29.700 0.020 0.000 0.926 13 E HN 0.140 nan 8.360 nan 0.000 0.459 14 V N 4.197 124.162 119.914 0.085 0.000 2.547 14 V HA 0.415 4.537 4.120 0.002 0.000 0.299 14 V C -0.705 175.440 176.094 0.085 0.000 1.040 14 V CA -0.259 62.083 62.300 0.070 0.000 0.913 14 V CB 2.117 33.960 31.823 0.033 0.000 0.992 14 V HN 0.752 nan 8.190 nan 0.000 0.449 15 T N 7.686 122.309 114.554 0.114 0.000 2.791 15 T HA 0.433 4.785 4.350 0.002 0.000 0.288 15 T C -0.885 173.959 174.700 0.239 0.000 0.999 15 T CA 0.012 62.190 62.100 0.129 0.000 0.952 15 T CB 0.717 69.633 68.868 0.080 0.000 0.938 15 T HN 0.540 nan 8.240 nan 0.000 0.444 16 F N 4.664 124.615 119.950 0.001 0.000 2.410 16 F HA 0.625 5.152 4.527 0.000 0.000 0.349 16 F C -0.686 175.188 175.800 0.123 0.000 1.117 16 F CA -0.980 57.040 58.000 0.033 0.000 1.104 16 F CB 0.767 39.614 39.000 -0.255 0.000 1.122 16 F HN 0.240 nan 8.300 nan 0.000 0.483 17 V N 6.167 125.908 119.914 -0.289 0.000 2.444 17 V HA 0.361 4.483 4.120 0.002 0.000 0.294 17 V C -0.843 174.990 176.094 -0.436 0.000 1.022 17 V CA -0.792 61.347 62.300 -0.268 0.000 0.850 17 V CB 1.461 33.143 31.823 -0.236 0.000 0.992 17 V HN 0.729 nan 8.190 nan 0.000 0.426 18 N N 3.767 122.265 118.700 -0.336 0.000 2.399 18 N HA 0.394 5.135 4.740 0.002 0.000 0.284 18 N C -0.765 174.599 175.510 -0.243 0.000 1.025 18 N CA -0.622 52.212 53.050 -0.361 0.000 0.885 18 N CB 2.142 40.460 38.487 -0.281 0.000 1.339 18 N HN 0.691 nan 8.380 nan 0.000 0.487 19 R N 3.452 123.797 120.500 -0.258 0.000 2.265 19 R HA 0.430 4.772 4.340 0.002 0.000 0.319 19 R C -1.028 175.127 176.300 -0.241 0.000 1.006 19 R CA -0.243 55.774 56.100 -0.138 0.000 0.880 19 R CB 0.384 30.641 30.300 -0.071 0.000 1.077 19 R HN 0.348 nan 8.270 nan 0.000 0.454 20 F N 1.587 121.573 119.950 0.060 0.000 2.469 20 F HA 0.361 4.893 4.527 0.009 0.000 0.332 20 F C 0.102 175.857 175.800 -0.075 0.000 1.103 20 F CA -0.602 57.404 58.000 0.010 0.000 0.979 20 F CB 2.607 41.570 39.000 -0.062 0.000 1.137 20 F HN 0.334 nan 8.300 nan 0.000 0.463 21 T N 3.111 117.717 114.554 0.087 0.000 2.791 21 T HA 0.479 4.830 4.350 0.002 0.000 0.288 21 T C -0.528 174.017 174.700 -0.258 0.000 0.999 21 T CA -0.567 61.488 62.100 -0.075 0.000 0.952 21 T CB 1.155 70.016 68.868 -0.013 0.000 0.938 21 T HN 0.211 nan 8.240 nan 0.000 0.444 22 V N 4.331 124.006 119.914 -0.399 0.000 2.509 22 V HA 0.294 4.415 4.120 0.002 0.000 0.284 22 V C 0.604 176.388 176.094 -0.516 0.000 1.047 22 V CA -0.486 61.569 62.300 -0.407 0.000 0.952 22 V CB 1.115 32.690 31.823 -0.414 0.000 0.988 22 V HN 0.928 nan 8.190 nan 0.000 0.469 23 H N 2.465 121.545 119.070 0.017 0.000 3.046 23 H HA 0.277 4.834 4.556 0.002 0.000 0.262 23 H C 1.098 176.452 175.328 0.044 0.000 1.044 23 H CA 0.644 56.712 56.048 0.034 0.000 1.209 23 H CB 1.214 31.000 29.762 0.039 0.000 1.507 23 H HN 0.749 nan 8.280 nan 0.000 0.507 24 G N 0.592 109.470 108.800 0.131 0.000 2.531 24 G HA2 0.423 4.384 3.960 0.002 0.000 0.253 24 G HA3 0.423 4.384 3.960 0.002 0.000 0.253 24 G C -0.244 174.705 174.900 0.082 0.000 1.439 24 G CA 0.024 45.186 45.100 0.103 0.000 1.056 24 G HN 0.287 nan 8.290 nan 0.000 0.555 25 A N 0.044 122.914 122.820 0.084 0.000 2.492 25 A HA 0.481 4.802 4.320 0.002 0.000 0.254 25 A C -1.088 176.564 177.584 0.114 0.000 1.091 25 A CA -0.699 51.388 52.037 0.083 0.000 0.768 25 A CB 0.425 19.469 19.000 0.073 0.000 1.028 25 A HN 0.315 nan 8.150 nan 0.000 0.498 26 P HA -0.169 nan 4.420 nan 0.000 0.218 26 P C 1.625 179.049 177.300 0.205 0.000 1.148 26 P CA 1.981 65.197 63.100 0.194 0.000 0.822 26 P CB 0.210 32.040 31.700 0.217 0.000 0.784 27 A N -0.102 122.803 122.820 0.141 0.000 1.933 27 A HA -0.238 4.083 4.320 0.002 0.000 0.218 27 A C 2.326 179.961 177.584 0.084 0.000 1.175 27 A CA 1.762 53.864 52.037 0.108 0.000 0.628 27 A CB -1.210 17.837 19.000 0.079 0.000 0.814 27 A HN 0.219 nan 8.150 nan 0.000 0.444 28 E N -1.310 118.943 120.200 0.088 0.000 2.072 28 E HA -0.184 4.167 4.350 0.002 0.000 0.191 28 E C 1.742 178.376 176.600 0.057 0.000 0.985 28 E CA 1.196 57.634 56.400 0.064 0.000 0.801 28 E CB -0.271 29.470 29.700 0.068 0.000 0.750 28 E HN 0.597 nan 8.360 nan 0.000 0.452 29 F N 1.918 121.839 119.950 -0.049 0.000 2.134 29 F HA -0.149 4.383 4.527 0.008 0.000 0.299 29 F C 1.919 177.639 175.800 -0.133 0.000 1.097 29 F CA 1.809 59.735 58.000 -0.123 0.000 1.264 29 F CB -0.042 38.818 39.000 -0.233 0.000 1.001 29 F HN 0.021 nan 8.300 nan 0.000 0.479 30 E N -0.664 119.469 120.200 -0.112 0.000 2.110 30 E HA -0.220 4.132 4.350 0.002 0.000 0.193 30 E C 2.382 178.917 176.600 -0.108 0.000 0.988 30 E CA 1.315 57.633 56.400 -0.137 0.000 0.804 30 E CB -0.373 29.362 29.700 0.058 0.000 0.745 30 E HN 0.395 nan 8.360 nan 0.000 0.458 31 S N 0.199 115.859 115.700 -0.067 0.000 2.355 31 S HA -0.117 4.354 4.470 0.002 0.000 0.222 31 S C 2.158 176.707 174.600 -0.086 0.000 1.031 31 S CA 0.851 59.023 58.200 -0.046 0.000 0.993 31 S CB -0.103 63.088 63.200 -0.016 0.000 0.859 31 S HN 0.062 nan 8.310 nan 0.000 0.453 32 V N 1.231 121.068 119.914 -0.129 0.000 2.332 32 V HA -0.123 3.999 4.120 0.002 0.000 0.248 32 V C 2.041 177.995 176.094 -0.233 0.000 1.055 32 V CA 2.147 64.362 62.300 -0.142 0.000 1.038 32 V CB -0.850 30.894 31.823 -0.131 0.000 0.651 32 V HN 0.592 nan 8.190 nan 0.000 0.450 33 F N 1.145 120.770 119.950 -0.540 0.000 2.095 33 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 33 F C 2.329 177.973 175.800 -0.259 0.000 1.104 33 F CA 1.516 59.198 58.000 -0.531 0.000 1.232 33 F CB -0.553 37.921 39.000 -0.876 0.000 0.987 33 F HN 0.088 nan 8.300 nan 0.000 0.475 34 A N 0.334 123.108 122.820 -0.076 0.000 1.917 34 A HA -0.237 4.084 4.320 0.002 0.000 0.219 34 A C 2.344 179.839 177.584 -0.148 0.000 1.182 34 A CA 1.930 53.943 52.037 -0.041 0.000 0.633 34 A CB -0.743 18.268 19.000 0.018 0.000 0.819 34 A HN 0.435 nan 8.150 nan 0.000 0.448 35 R N -1.198 119.208 120.500 -0.157 0.000 2.092 35 R HA -0.069 4.272 4.340 0.002 0.000 0.231 35 R C 2.243 178.287 176.300 -0.427 0.000 1.119 35 R CA 1.663 57.667 56.100 -0.160 0.000 0.970 35 R CB -0.590 29.705 30.300 -0.009 0.000 0.864 35 R HN 0.569 nan 8.270 nan 0.000 0.440 36 T N 0.863 115.106 114.554 -0.518 0.000 2.737 36 T HA -0.113 4.238 4.350 0.002 0.000 0.265 36 T C 1.944 176.404 174.700 -0.400 0.000 1.038 36 T CA 1.412 63.129 62.100 -0.638 0.000 1.144 36 T CB -0.192 68.414 68.868 -0.436 0.000 0.866 36 T HN 0.343 nan 8.240 nan 0.000 0.434 37 A N 1.486 124.015 122.820 -0.485 0.000 1.902 37 A HA 0.191 4.513 4.320 0.002 0.000 0.217 37 A C 2.655 180.067 177.584 -0.287 0.000 1.181 37 A CA 1.758 53.569 52.037 -0.377 0.000 0.623 37 A CB -1.112 17.566 19.000 -0.537 0.000 0.818 37 A HN 0.497 nan 8.150 nan 0.000 0.443 38 A N -0.917 121.761 122.820 -0.237 0.000 1.908 38 A HA -0.101 4.221 4.320 0.002 0.000 0.218 38 A C 2.060 179.509 177.584 -0.225 0.000 1.181 38 A CA 1.653 53.572 52.037 -0.197 0.000 0.627 38 A CB -0.764 18.166 19.000 -0.117 0.000 0.818 38 A HN 0.780 nan 8.150 nan 0.000 0.445 39 F N -0.466 119.245 119.950 -0.398 0.000 2.075 39 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 39 F C 1.901 177.495 175.800 -0.344 0.000 1.113 39 F CA 1.956 59.715 58.000 -0.402 0.000 1.218 39 F CB -0.341 38.281 39.000 -0.629 0.000 0.984 39 F HN 0.192 nan 8.300 nan 0.000 0.472 40 F N 0.935 120.643 119.950 -0.402 0.000 2.171 40 F HA -0.074 4.455 4.527 0.003 0.000 0.300 40 F C 2.600 177.941 175.800 -0.765 0.000 1.090 40 F CA 1.114 58.875 58.000 -0.398 0.000 1.293 40 F CB -1.456 37.525 39.000 -0.031 0.000 1.013 40 F HN 0.095 nan 8.300 nan 0.000 0.486 41 A N -0.048 122.240 122.820 -0.888 0.000 2.125 41 A HA -0.151 4.171 4.320 0.002 0.000 0.219 41 A C 2.144 179.437 177.584 -0.486 0.000 1.156 41 A CA 1.122 52.450 52.037 -1.181 0.000 0.671 41 A CB -0.598 17.920 19.000 -0.804 0.000 0.794 41 A HN 0.367 nan 8.150 nan 0.000 0.459 42 R N -0.555 119.723 120.500 -0.370 0.000 2.310 42 R HA 0.080 4.421 4.340 0.002 0.000 0.202 42 R C -0.216 175.984 176.300 -0.167 0.000 0.933 42 R CA 0.034 56.000 56.100 -0.223 0.000 1.054 42 R CB 0.118 30.290 30.300 -0.214 0.000 0.985 42 R HN 0.463 nan 8.270 nan 0.000 0.489 43 Q N 1.230 120.940 119.800 -0.149 0.000 2.259 43 Q HA 0.262 4.603 4.340 0.002 0.000 0.249 43 Q C -2.317 173.777 176.000 0.158 0.000 0.914 43 Q CA -2.615 53.203 55.803 0.025 0.000 0.904 43 Q CB 0.499 29.350 28.738 0.188 0.000 1.213 43 Q HN -0.079 nan 8.270 nan 0.000 0.428 44 P HA 0.051 nan 4.420 nan 0.000 0.265 44 P C 0.580 178.051 177.300 0.284 0.000 1.193 44 P CA 0.929 64.126 63.100 0.161 0.000 0.765 44 P CB 0.383 32.151 31.700 0.114 0.000 0.823 45 G N 2.059 110.994 108.800 0.225 0.000 2.175 45 G HA2 -0.274 3.687 3.960 0.002 0.000 0.244 45 G HA3 -0.274 3.687 3.960 0.002 0.000 0.244 45 G C -0.012 175.006 174.900 0.196 0.000 0.982 45 G CA -0.418 44.842 45.100 0.266 0.000 0.641 45 G HN 0.556 nan 8.290 nan 0.000 0.527 46 F N 1.554 121.396 119.950 -0.179 0.000 2.504 46 F HA 0.539 5.069 4.527 0.006 0.000 0.369 46 F C 1.200 176.737 175.800 -0.438 0.000 1.082 46 F CA 0.339 57.865 58.000 -0.789 0.000 1.216 46 F CB 1.194 39.732 39.000 -0.769 0.000 1.108 46 F HN -0.087 nan 8.300 nan 0.000 0.554 47 V N 5.612 124.772 119.914 -1.257 0.000 2.602 47 V HA 0.233 4.354 4.120 0.002 0.000 0.235 47 V C 0.208 175.731 176.094 -0.952 0.000 1.087 47 V CA 0.972 62.806 62.300 -0.776 0.000 1.117 47 V CB -0.184 31.354 31.823 -0.475 0.000 0.820 47 V HN 0.846 nan 8.190 nan 0.000 0.490 48 R N 0.491 120.243 120.500 -1.246 0.000 2.728 48 R HA 0.534 4.875 4.340 0.002 0.000 0.274 48 R C -1.309 174.739 176.300 -0.421 0.000 1.032 48 R CA -0.691 54.994 56.100 -0.692 0.000 0.866 48 R CB 1.487 31.612 30.300 -0.291 0.000 1.263 48 R HN 0.528 nan 8.270 nan 0.000 0.475 49 H N -1.203 117.852 119.070 -0.025 0.000 2.985 49 H HA 0.678 5.234 4.556 0.000 0.000 0.360 49 H C -1.632 173.770 175.328 0.124 0.000 1.221 49 H CA -0.758 55.352 56.048 0.103 0.000 1.121 49 H CB 2.894 32.852 29.762 0.326 0.000 1.854 49 H HN 0.682 nan 8.280 nan 0.000 0.551 50 T N 2.748 117.253 114.554 -0.082 0.000 2.928 50 T HA 0.291 4.643 4.350 0.002 0.000 0.296 50 T C -1.316 173.448 174.700 0.107 0.000 1.000 50 T CA -0.659 61.356 62.100 -0.142 0.000 0.989 50 T CB 1.185 70.011 68.868 -0.069 0.000 1.005 50 T HN 0.597 nan 8.240 nan 0.000 0.442 51 L N 5.023 126.326 121.223 0.133 0.000 2.264 51 L HA 0.621 4.962 4.340 0.002 0.000 0.289 51 L C -1.159 175.790 176.870 0.132 0.000 1.044 51 L CA -0.341 54.608 54.840 0.182 0.000 0.807 51 L CB 0.219 42.374 42.059 0.161 0.000 1.192 51 L HN 0.576 nan 8.230 nan 0.000 0.425 52 L N 5.332 126.629 121.223 0.123 0.000 2.322 52 L HA 0.612 4.954 4.340 0.002 0.000 0.279 52 L C -0.011 176.876 176.870 0.028 0.000 1.036 52 L CA -0.681 54.195 54.840 0.060 0.000 0.807 52 L CB 1.560 43.629 42.059 0.017 0.000 1.226 52 L HN 0.604 nan 8.230 nan 0.000 0.433 53 R N 1.806 122.241 120.500 -0.108 0.000 2.445 53 R HA 0.278 4.619 4.340 0.002 0.000 0.308 53 R C -0.524 175.618 176.300 -0.263 0.000 0.961 53 R CA -0.657 55.205 56.100 -0.396 0.000 0.862 53 R CB 1.628 31.623 30.300 -0.507 0.000 1.144 53 R HN 0.620 nan 8.270 nan 0.000 0.447 54 E N 2.303 122.336 120.200 -0.278 0.000 2.414 54 E HA -0.041 4.311 4.350 0.002 0.000 0.263 54 E C 0.582 177.092 176.600 -0.151 0.000 1.000 54 E CA 0.131 56.429 56.400 -0.170 0.000 0.914 54 E CB 0.810 30.425 29.700 -0.142 0.000 0.948 54 E HN 0.501 nan 8.360 nan 0.000 0.444 55 R N 2.117 122.556 120.500 -0.101 0.000 2.115 55 R HA -0.116 4.225 4.340 0.002 0.000 0.230 55 R C 0.819 177.076 176.300 -0.071 0.000 1.111 55 R CA 1.568 57.619 56.100 -0.080 0.000 0.976 55 R CB 0.018 30.283 30.300 -0.058 0.000 0.870 55 R HN 0.579 nan 8.270 nan 0.000 0.445 56 D N -0.250 120.109 120.400 -0.067 0.000 2.368 56 D HA 0.070 4.711 4.640 0.002 0.000 0.218 56 D C -0.219 176.048 176.300 -0.055 0.000 1.112 56 D CA 0.064 54.032 54.000 -0.052 0.000 0.834 56 D CB 0.234 41.010 40.800 -0.039 0.000 0.953 56 D HN -0.069 nan 8.370 nan 0.000 0.505 57 K N 0.214 120.567 120.400 -0.078 0.000 2.464 57 K HA 0.191 4.512 4.320 0.002 0.000 0.253 57 K C -0.304 176.231 176.600 -0.109 0.000 0.933 57 K CA -0.666 55.572 56.287 -0.080 0.000 0.801 57 K CB 2.088 34.538 32.500 -0.084 0.000 1.271 57 K HN -0.164 nan 8.250 nan 0.000 0.430 58 D N 0.489 120.840 120.400 -0.083 0.000 2.350 58 D HA -0.098 4.544 4.640 0.002 0.000 0.213 58 D C 0.356 176.603 176.300 -0.089 0.000 1.031 58 D CA 0.553 54.505 54.000 -0.080 0.000 0.861 58 D CB 0.162 40.944 40.800 -0.030 0.000 0.926 58 D HN 0.544 nan 8.370 nan 0.000 0.520 59 N N -0.481 118.155 118.700 -0.106 0.000 2.241 59 N HA 0.023 4.764 4.740 0.002 0.000 0.238 59 N C -0.864 174.598 175.510 -0.081 0.000 1.244 59 N CA -0.419 52.591 53.050 -0.067 0.000 0.880 59 N CB 0.358 38.770 38.487 -0.125 0.000 1.179 59 N HN -0.013 nan 8.380 nan 0.000 0.513 60 S N 0.376 115.965 115.700 -0.185 0.000 2.456 60 S HA 0.593 5.064 4.470 0.002 0.000 0.316 60 S C -1.689 172.769 174.600 -0.237 0.000 1.089 60 S CA -0.369 57.755 58.200 -0.127 0.000 1.101 60 S CB 0.334 63.467 63.200 -0.112 0.000 0.995 60 S HN 0.208 nan 8.310 nan 0.000 0.468 61 Y N 2.213 122.480 120.300 -0.055 0.000 2.512 61 Y HA 0.628 5.180 4.550 0.004 0.000 0.348 61 Y C -0.384 175.569 175.900 0.089 0.000 0.990 61 Y CA -0.913 57.192 58.100 0.008 0.000 1.033 61 Y CB 2.141 40.599 38.460 -0.002 0.000 1.259 61 Y HN 0.369 nan 8.280 nan 0.000 0.461 62 V N 2.935 122.980 119.914 0.219 0.000 2.483 62 V HA 0.300 4.422 4.120 0.002 0.000 0.297 62 V C -0.666 175.537 176.094 0.183 0.000 1.027 62 V CA -1.140 61.255 62.300 0.157 0.000 0.855 62 V CB 1.636 33.483 31.823 0.039 0.000 0.995 62 V HN 0.815 nan 8.190 nan 0.000 0.424 63 N N 4.458 123.306 118.700 0.247 0.000 2.456 63 N HA 0.596 5.337 4.740 0.002 0.000 0.288 63 N C -1.264 174.370 175.510 0.207 0.000 1.059 63 N CA -0.489 52.733 53.050 0.287 0.000 0.946 63 N CB 1.328 40.119 38.487 0.507 0.000 1.150 63 N HN 0.592 nan 8.380 nan 0.000 0.479 64 I N 2.326 123.018 120.570 0.204 0.000 2.410 64 I HA 0.409 4.580 4.170 0.002 0.000 0.286 64 I C -0.428 175.804 176.117 0.191 0.000 1.009 64 I CA -0.617 60.752 61.300 0.114 0.000 1.111 64 I CB 1.764 39.773 38.000 0.015 0.000 1.262 64 I HN 0.439 nan 8.210 nan 0.000 0.443 65 A N 6.324 129.267 122.820 0.205 0.000 2.343 65 A HA 0.822 5.143 4.320 0.002 0.000 0.308 65 A C -0.862 176.730 177.584 0.013 0.000 1.092 65 A CA -0.542 51.602 52.037 0.178 0.000 0.751 65 A CB 1.462 20.688 19.000 0.376 0.000 1.203 65 A HN 0.412 nan 8.150 nan 0.000 0.452 66 V N 1.808 121.560 119.914 -0.270 0.000 2.435 66 V HA 0.563 4.684 4.120 0.002 0.000 0.290 66 V C -0.858 174.895 176.094 -0.568 0.000 1.030 66 V CA -0.278 61.856 62.300 -0.277 0.000 0.881 66 V CB 0.985 32.659 31.823 -0.248 0.000 0.983 66 V HN 0.910 nan 8.190 nan 0.000 0.445 67 W N 1.435 122.603 121.300 -0.220 0.000 2.844 67 W HA 0.491 5.151 4.660 0.000 0.000 0.340 67 W C 1.491 177.968 176.519 -0.070 0.000 1.093 67 W CA -0.396 56.863 57.345 -0.143 0.000 1.212 67 W CB 1.784 31.180 29.460 -0.106 0.000 1.422 67 W HN 0.711 nan 8.180 nan 0.000 0.515 68 T N -2.195 112.483 114.554 0.206 0.000 2.803 68 T HA -0.111 4.240 4.350 0.002 0.000 0.269 68 T C -0.010 174.774 174.700 0.140 0.000 1.052 68 T CA 1.883 64.056 62.100 0.122 0.000 1.136 68 T CB -0.418 68.516 68.868 0.109 0.000 0.864 68 T HN 0.526 nan 8.240 nan 0.000 0.467 69 D N -2.826 117.695 120.400 0.202 0.000 2.694 69 D HA 0.211 4.852 4.640 0.002 0.000 0.260 69 D C 0.394 176.834 176.300 0.234 0.000 1.250 69 D CA -0.843 53.262 54.000 0.175 0.000 0.763 69 D CB 0.107 40.984 40.800 0.130 0.000 1.311 69 D HN 0.056 nan 8.370 nan 0.000 0.420 70 H N -0.519 118.602 119.070 0.085 0.000 2.421 70 H HA -0.119 4.438 4.556 0.002 0.000 0.298 70 H C 0.460 175.803 175.328 0.025 0.000 1.087 70 H CA 1.247 57.341 56.048 0.077 0.000 1.330 70 H CB 0.439 30.239 29.762 0.063 0.000 1.388 70 H HN 0.384 nan 8.280 nan 0.000 0.526 71 D N 0.409 120.832 120.400 0.038 0.000 2.117 71 D HA -0.120 4.522 4.640 0.002 0.000 0.197 71 D C 2.252 178.521 176.300 -0.053 0.000 0.987 71 D CA 1.078 55.039 54.000 -0.064 0.000 0.829 71 D CB -0.407 40.382 40.800 -0.019 0.000 0.961 71 D HN 0.474 nan 8.370 nan 0.000 0.460 72 A N 0.724 123.572 122.820 0.047 0.000 1.908 72 A HA -0.208 4.113 4.320 0.002 0.000 0.218 72 A C 2.093 179.625 177.584 -0.088 0.000 1.181 72 A CA 1.102 53.197 52.037 0.097 0.000 0.627 72 A CB -0.934 18.239 19.000 0.288 0.000 0.818 72 A HN 0.214 nan 8.150 nan 0.000 0.445 73 F N 0.870 120.543 119.950 -0.460 0.000 2.075 73 F HA -0.133 4.394 4.527 0.000 0.000 0.297 73 F C 2.370 177.739 175.800 -0.717 0.000 1.113 73 F CA 1.717 59.063 58.000 -1.089 0.000 1.218 73 F CB -0.653 37.797 39.000 -0.916 0.000 0.984 73 F HN 0.154 nan 8.300 nan 0.000 0.472 74 R N -0.052 120.091 120.500 -0.593 0.000 2.091 74 R HA -0.175 4.166 4.340 0.002 0.000 0.238 74 R C 2.363 178.424 176.300 -0.399 0.000 1.136 74 R CA 1.781 57.528 56.100 -0.589 0.000 0.959 74 R CB -0.430 29.576 30.300 -0.489 0.000 0.856 74 R HN 0.304 nan 8.270 nan 0.000 0.437 75 R N 0.214 120.550 120.500 -0.273 0.000 2.073 75 R HA -0.103 4.238 4.340 0.002 0.000 0.234 75 R C 2.394 178.616 176.300 -0.130 0.000 1.134 75 R CA 1.484 57.493 56.100 -0.151 0.000 0.952 75 R CB -0.388 29.869 30.300 -0.073 0.000 0.850 75 R HN 0.232 nan 8.270 nan 0.000 0.433 76 A N 1.194 123.906 122.820 -0.180 0.000 1.877 76 A HA -0.117 4.204 4.320 0.002 0.000 0.216 76 A C 2.166 179.742 177.584 -0.014 0.000 1.186 76 A CA 1.120 53.134 52.037 -0.039 0.000 0.620 76 A CB -0.566 18.470 19.000 0.060 0.000 0.822 76 A HN 0.189 nan 8.150 nan 0.000 0.443 77 L N -0.866 120.182 121.223 -0.291 0.000 2.187 77 L HA -0.192 4.149 4.340 0.002 0.000 0.213 77 L C 2.774 179.596 176.870 -0.081 0.000 1.100 77 L CA 0.943 55.562 54.840 -0.370 0.000 0.765 77 L CB -0.375 41.308 42.059 -0.628 0.000 0.904 77 L HN 0.453 nan 8.230 nan 0.000 0.437 78 A N -1.780 120.995 122.820 -0.076 0.000 2.178 78 A HA 0.020 4.342 4.320 0.002 0.000 0.211 78 A C 1.003 178.625 177.584 0.063 0.000 1.157 78 A CA 0.033 52.066 52.037 -0.007 0.000 0.780 78 A CB -0.035 18.932 19.000 -0.055 0.000 0.828 78 A HN 0.228 nan 8.150 nan 0.000 0.476 79 Q N 0.037 119.911 119.800 0.123 0.000 2.330 79 Q HA 0.109 4.451 4.340 0.002 0.000 0.279 79 Q C -1.711 174.392 176.000 0.171 0.000 1.024 79 Q CA -1.529 54.383 55.803 0.181 0.000 0.900 79 Q CB 0.321 29.256 28.738 0.328 0.000 1.221 79 Q HN 0.180 nan 8.270 nan 0.000 0.396 80 P HA -0.090 nan 4.420 nan 0.000 0.220 80 P C 1.077 178.354 177.300 -0.038 0.000 1.148 80 P CA 1.239 64.356 63.100 0.028 0.000 0.803 80 P CB 0.194 31.900 31.700 0.011 0.000 0.782 81 G N -0.968 107.831 108.800 -0.001 0.000 2.498 81 G HA2 -0.274 3.688 3.960 0.002 0.000 0.219 81 G HA3 -0.274 3.688 3.960 0.002 0.000 0.219 81 G C 1.228 175.685 174.900 -0.739 0.000 1.119 81 G CA 0.004 44.981 45.100 -0.205 0.000 0.766 81 G HN 0.175 nan 8.290 nan 0.000 0.552 82 F N 1.307 120.782 119.950 -0.792 0.000 2.234 82 F HA 0.087 4.615 4.527 0.001 0.000 0.299 82 F C 2.318 177.893 175.800 -0.375 0.000 1.087 82 F CA 0.536 58.095 58.000 -0.735 0.000 1.340 82 F CB -0.193 38.660 39.000 -0.246 0.000 1.031 82 F HN 0.070 nan 8.300 nan 0.000 0.500 83 L N 0.462 121.444 121.223 -0.401 0.000 2.042 83 L HA -0.174 4.167 4.340 0.002 0.000 0.210 83 L C -0.330 176.267 176.870 -0.455 0.000 1.076 83 L CA 1.366 55.952 54.840 -0.423 0.000 0.749 83 L CB -2.253 39.668 42.059 -0.229 0.000 0.893 83 L HN 0.103 nan 8.230 nan 0.000 0.432 84 P HA -0.138 nan 4.420 nan 0.000 0.218 84 P C 1.339 178.322 177.300 -0.528 0.000 1.149 84 P CA 1.390 64.205 63.100 -0.475 0.000 0.817 84 P CB -0.149 31.228 31.700 -0.538 0.000 0.785 85 H N -0.357 118.460 119.070 -0.421 0.000 2.333 85 H HA 0.082 4.636 4.556 -0.005 0.000 0.302 85 H C 2.010 177.123 175.328 -0.360 0.000 1.075 85 H CA 1.546 57.380 56.048 -0.357 0.000 1.348 85 H CB -0.942 28.614 29.762 -0.343 0.000 1.393 85 H HN 0.062 nan 8.280 nan 0.000 0.509 86 A N 0.825 123.294 122.820 -0.584 0.000 1.883 86 A HA -0.183 4.139 4.320 0.002 0.000 0.217 86 A C 2.636 180.097 177.584 -0.205 0.000 1.186 86 A CA 2.285 54.016 52.037 -0.510 0.000 0.624 86 A CB -1.010 17.453 19.000 -0.895 0.000 0.822 86 A HN 0.400 nan 8.150 nan 0.000 0.444 87 T N 0.283 114.700 114.554 -0.229 0.000 2.708 87 T HA -0.048 4.303 4.350 0.002 0.000 0.266 87 T C 2.226 176.887 174.700 -0.065 0.000 1.037 87 T CA 1.717 63.741 62.100 -0.126 0.000 1.146 87 T CB -0.495 68.284 68.868 -0.148 0.000 0.865 87 T HN 0.619 nan 8.240 nan 0.000 0.435 88 A N 1.070 123.840 122.820 -0.084 0.000 1.902 88 A HA 0.007 4.328 4.320 0.002 0.000 0.217 88 A C 2.306 179.916 177.584 0.043 0.000 1.181 88 A CA 1.230 53.248 52.037 -0.031 0.000 0.623 88 A CB -0.834 18.132 19.000 -0.057 0.000 0.818 88 A HN 0.478 nan 8.150 nan 0.000 0.443 89 L N -1.221 120.046 121.223 0.072 0.000 2.093 89 L HA -0.145 4.196 4.340 0.002 0.000 0.208 89 L C 2.824 179.834 176.870 0.234 0.000 1.085 89 L CA 1.159 56.117 54.840 0.198 0.000 0.755 89 L CB -0.413 41.819 42.059 0.290 0.000 0.904 89 L HN 0.339 nan 8.230 nan 0.000 0.435 90 R N -0.174 120.421 120.500 0.158 0.000 2.120 90 R HA -0.116 4.225 4.340 0.002 0.000 0.234 90 R C 2.272 178.648 176.300 0.127 0.000 1.123 90 R CA 1.247 57.434 56.100 0.145 0.000 0.975 90 R CB -0.334 30.016 30.300 0.084 0.000 0.866 90 R HN 0.346 nan 8.270 nan 0.000 0.446 91 A N 0.322 123.202 122.820 0.100 0.000 2.067 91 A HA 0.005 4.327 4.320 0.002 0.000 0.217 91 A C 1.889 179.546 177.584 0.122 0.000 1.156 91 A CA 0.799 52.889 52.037 0.088 0.000 0.683 91 A CB 0.023 19.055 19.000 0.053 0.000 0.808 91 A HN 0.175 nan 8.150 nan 0.000 0.455 92 L N -0.755 120.568 121.223 0.166 0.000 2.575 92 L HA 0.162 4.504 4.340 0.002 0.000 0.228 92 L C 0.664 177.661 176.870 0.213 0.000 1.075 92 L CA 0.611 55.568 54.840 0.194 0.000 0.867 92 L CB 0.339 42.542 42.059 0.240 0.000 1.097 92 L HN 0.465 nan 8.230 nan 0.000 0.485 93 S N -1.471 114.383 115.700 0.257 0.000 2.570 93 S HA 0.527 4.998 4.470 0.002 0.000 0.270 93 S C -0.342 174.444 174.600 0.310 0.000 1.149 93 S CA -0.627 57.732 58.200 0.265 0.000 0.837 93 S CB 1.811 65.202 63.200 0.317 0.000 1.124 93 S HN 0.079 nan 8.310 nan 0.000 0.465 94 T N -0.603 114.125 114.554 0.291 0.000 2.927 94 T HA 0.847 5.198 4.350 0.002 0.000 0.281 94 T C 0.067 174.888 174.700 0.201 0.000 0.998 94 T CA -0.266 61.972 62.100 0.230 0.000 1.019 94 T CB 1.029 70.012 68.868 0.192 0.000 1.061 94 T HN 1.745 nan 8.240 nan 0.000 0.518 95 S N -0.094 115.675 115.700 0.115 0.000 2.550 95 S HA 0.661 5.132 4.470 0.002 0.000 0.270 95 S C -1.628 172.965 174.600 -0.010 0.000 1.145 95 S CA -1.044 57.126 58.200 -0.051 0.000 0.852 95 S CB 1.933 65.029 63.200 -0.173 0.000 1.119 95 S HN 0.877 nan 8.310 nan 0.000 0.465 96 E N 0.552 120.707 120.200 -0.076 0.000 2.308 96 E HA 0.534 4.886 4.350 0.002 0.000 0.275 96 E C -1.401 175.167 176.600 -0.054 0.000 0.890 96 E CA -0.723 55.656 56.400 -0.035 0.000 0.754 96 E CB 2.016 31.686 29.700 -0.050 0.000 1.207 96 E HN 0.907 nan 8.360 nan 0.000 0.426 97 H N -0.459 118.572 119.070 -0.066 0.000 2.946 97 H HA 0.871 5.428 4.556 0.002 0.000 0.365 97 H C -0.596 174.714 175.328 -0.031 0.000 1.197 97 H CA -1.013 54.947 56.048 -0.145 0.000 1.131 97 H CB 2.080 31.779 29.762 -0.105 0.000 1.849 97 H HN 0.576 nan 8.280 nan 0.000 0.555 98 G N 0.348 109.188 108.800 0.067 0.000 2.704 98 G HA2 0.501 4.462 3.960 0.002 0.000 0.293 98 G HA3 0.501 4.462 3.960 0.002 0.000 0.293 98 G C -1.833 173.212 174.900 0.241 0.000 1.421 98 G CA -1.140 44.026 45.100 0.110 0.000 0.870 98 G HN 0.631 nan 8.290 nan 0.000 0.492 99 L N 0.581 121.797 121.223 -0.012 0.000 2.322 99 L HA 0.687 5.028 4.340 0.002 0.000 0.281 99 L C -0.960 175.731 176.870 -0.298 0.000 1.014 99 L CA -0.624 54.251 54.840 0.059 0.000 0.815 99 L CB 1.487 43.562 42.059 0.026 0.000 1.247 99 L HN 0.408 nan 8.230 nan 0.000 0.421 100 F N -0.129 119.828 119.950 0.011 0.000 2.640 100 F HA 0.625 5.153 4.527 0.002 0.000 0.324 100 F C 0.238 176.031 175.800 -0.012 0.000 1.077 100 F CA -0.776 57.220 58.000 -0.007 0.000 0.965 100 F CB 2.346 41.340 39.000 -0.010 0.000 1.351 100 F HN 0.293 nan 8.300 nan 0.000 0.487 101 T N -0.656 114.015 114.554 0.195 0.000 2.841 101 T HA 0.799 5.150 4.350 0.002 0.000 0.285 101 T C -0.662 174.099 174.700 0.102 0.000 0.991 101 T CA -0.875 61.289 62.100 0.106 0.000 0.966 101 T CB 1.296 70.197 68.868 0.056 0.000 0.962 101 T HN 0.869 nan 8.240 nan 0.000 0.438 102 A N 3.330 126.188 122.820 0.062 0.000 2.450 102 A HA 0.579 4.900 4.320 0.002 0.000 0.255 102 A C 1.131 178.731 177.584 0.026 0.000 1.096 102 A CA -0.652 51.404 52.037 0.033 0.000 0.778 102 A CB 0.247 19.250 19.000 0.005 0.000 1.031 102 A HN 0.798 nan 8.150 nan 0.000 0.494 103 R N 0.317 120.830 120.500 0.022 0.000 2.342 103 R HA 0.184 4.525 4.340 0.002 0.000 0.204 103 R C -0.166 176.139 176.300 0.008 0.000 0.882 103 R CA 0.719 56.830 56.100 0.018 0.000 1.041 103 R CB 0.340 30.656 30.300 0.026 0.000 1.188 103 R HN 0.887 nan 8.270 nan 0.000 0.598 104 Q N -0.550 119.251 119.800 0.002 0.000 2.379 104 Q HA 0.450 4.792 4.340 0.002 0.000 0.278 104 Q C -1.217 174.776 176.000 -0.011 0.000 1.068 104 Q CA -0.431 55.370 55.803 -0.004 0.000 0.816 104 Q CB 3.281 32.017 28.738 -0.004 0.000 1.387 104 Q HN -0.165 nan 8.270 nan 0.000 0.413 105 T N 1.449 115.996 114.554 -0.013 0.000 2.956 105 T HA 0.718 5.069 4.350 0.002 0.000 0.312 105 T C -1.874 172.816 174.700 -0.017 0.000 1.151 105 T CA -0.354 61.735 62.100 -0.018 0.000 1.024 105 T CB 0.856 69.711 68.868 -0.022 0.000 1.140 105 T HN 0.452 nan 8.240 nan 0.000 0.473 106 L N 4.687 125.899 121.223 -0.019 0.000 2.409 106 L HA 0.658 5.000 4.340 0.002 0.000 0.262 106 L C -1.668 175.190 176.870 -0.019 0.000 0.992 106 L CA -1.753 53.077 54.840 -0.017 0.000 0.817 106 L CB 2.215 44.266 42.059 -0.015 0.000 1.350 106 L HN 0.605 nan 8.230 nan 0.000 0.411 107 P HA 0.470 nan 4.420 nan 0.000 0.289 107 P C -0.677 176.614 177.300 -0.015 0.000 1.299 107 P CA -0.249 62.843 63.100 -0.015 0.000 0.766 107 P CB 1.240 32.931 31.700 -0.014 0.000 1.226 108 E N 0.000 120.192 120.200 -0.013 0.000 2.725 108 E HA 0.000 4.351 4.350 0.002 0.000 0.291 108 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 108 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440