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_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.326 107.473 108.800 -0.001 0.000 2.255 7 G HA2 0.249 4.209 3.960 -0.000 0.000 0.196 7 G HA3 0.249 4.209 3.960 -0.000 0.000 0.196 7 G C 0.405 175.305 174.900 -0.001 0.000 0.998 7 G CA 1.101 46.201 45.100 -0.001 0.000 0.656 7 G HN 2.118 nan 8.290 nan 0.000 0.490 8 S N -0.984 114.715 115.700 -0.001 0.000 2.541 8 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 8 S C -0.422 174.178 174.600 -0.001 0.000 1.133 8 S CA 1.192 59.391 58.200 -0.001 0.000 0.876 8 S CB 2.185 65.384 63.200 -0.001 0.000 1.105 8 S HN 1.733 nan 8.310 nan 0.000 0.470 9 T N 2.037 116.590 114.554 -0.001 0.000 2.654 9 T HA 0.269 4.619 4.350 -0.000 0.000 0.205 9 T C -1.959 172.740 174.700 -0.001 0.000 2.422 9 T CA 0.094 62.193 62.100 -0.001 0.000 0.966 9 T CB -0.584 68.284 68.868 -0.001 0.000 2.468 9 T HN 1.206 nan 8.240 nan 0.000 0.307 10 R N 0.858 121.357 120.500 -0.001 0.000 2.920 10 R HA -0.105 4.235 4.340 -0.000 0.000 0.282 10 R C -0.420 175.880 176.300 -0.001 0.000 0.954 10 R CA 0.676 56.776 56.100 -0.001 0.000 0.659 10 R CB -2.095 28.204 30.300 -0.001 0.000 1.559 10 R HN 0.523 nan 8.270 nan 0.000 0.443 11 N N 0.903 119.602 118.700 -0.001 0.000 2.383 11 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 11 N C 1.257 176.766 175.510 -0.001 0.000 1.141 11 N CA 1.309 54.358 53.050 -0.001 0.000 0.851 11 N CB 0.523 39.010 38.487 -0.001 0.000 0.976 11 N HN 0.688 nan 8.380 nan 0.000 0.465 12 G N 0.411 109.210 108.800 -0.001 0.000 2.559 12 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.282 12 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.282 12 G C -0.027 174.873 174.900 -0.000 0.000 1.177 12 G CA 0.610 45.710 45.100 -0.000 0.000 0.960 12 G HN 0.710 nan 8.290 nan 0.000 0.540 13 R N -1.795 118.705 120.500 -0.000 0.000 3.519 13 R HA 0.468 4.808 4.340 -0.000 0.000 0.259 13 R C 0.642 176.942 176.300 0.000 0.000 0.988 13 R CA 0.487 56.587 56.100 0.000 0.000 0.836 13 R CB -0.662 29.638 30.300 0.000 0.000 1.632 13 R HN 0.407 nan 8.270 nan 0.000 0.406 14 D N -0.151 120.249 120.400 0.001 0.000 2.121 14 D HA 0.086 4.726 4.640 -0.000 0.000 0.209 14 D C 0.098 176.399 176.300 0.002 0.000 0.981 14 D CA 1.892 55.892 54.000 0.001 0.000 0.875 14 D CB -0.258 40.542 40.800 0.001 0.000 1.016 14 D HN 0.430 nan 8.370 nan 0.000 0.452 15 S N -0.454 115.247 115.700 0.002 0.000 2.929 15 S HA -0.235 4.235 4.470 -0.000 0.000 0.271 15 S C 0.645 175.248 174.600 0.005 0.000 1.295 15 S CA 1.285 59.488 58.200 0.004 0.000 1.277 15 S CB -0.565 62.638 63.200 0.005 0.000 1.557 15 S HN 0.355 nan 8.310 nan 0.000 0.666 16 E N -1.117 119.085 120.200 0.004 0.000 3.871 16 E HA -0.385 3.965 4.350 -0.000 0.000 0.251 16 E C 0.663 177.267 176.600 0.006 0.000 1.260 16 E CA 2.640 59.043 56.400 0.004 0.000 2.039 16 E CB -1.834 27.868 29.700 0.004 0.000 1.794 16 E HN 2.144 nan 8.360 nan 0.000 0.307 17 A N 1.452 124.277 122.820 0.009 0.000 6.560 17 A HA 0.084 4.404 4.320 -0.000 0.000 0.337 17 A C 0.148 177.739 177.584 0.012 0.000 1.915 17 A CA 2.983 55.027 52.037 0.013 0.000 0.634 17 A CB -0.906 18.101 19.000 0.011 0.000 1.742 17 A HN 1.859 nan 8.150 nan 0.000 0.412 18 K N -1.705 118.706 120.400 0.018 0.000 5.333 18 K HA 0.028 4.348 4.320 -0.000 0.000 0.821 18 K C -0.097 176.521 176.600 0.030 0.000 2.144 18 K CA 1.439 57.739 56.287 0.023 0.000 1.648 18 K CB -0.789 31.719 32.500 0.014 0.000 3.100 18 K HN 2.055 nan 8.250 nan 0.000 0.215 19 R N 2.935 123.467 120.500 0.054 0.000 2.756 19 R HA 0.384 4.724 4.340 -0.000 0.000 0.264 19 R C -0.048 176.271 176.300 0.032 0.000 1.026 19 R CA 0.368 56.511 56.100 0.071 0.000 1.121 19 R CB 0.120 30.525 30.300 0.176 0.000 0.999 19 R HN 0.439 nan 8.270 nan 0.000 0.449 20 L N 0.511 121.734 121.223 0.001 0.000 3.313 20 L HA 0.371 4.711 4.340 -0.000 0.000 0.339 20 L C 0.394 177.177 176.870 -0.145 0.000 1.309 20 L CA 0.067 54.869 54.840 -0.064 0.000 0.867 20 L CB 1.499 43.514 42.059 -0.074 0.000 1.316 20 L HN 1.024 nan 8.230 nan 0.000 0.604 21 G N -0.038 108.729 108.800 -0.054 0.000 5.253 21 G HA2 0.338 4.298 3.960 -0.000 0.000 0.238 21 G HA3 0.338 4.298 3.960 -0.000 0.000 0.238 21 G C 0.001 175.004 174.900 0.172 0.000 0.867 21 G CA -0.110 44.949 45.100 -0.068 0.000 0.717 21 G HN 0.049 nan 8.290 nan 0.000 0.405 22 V N 0.591 120.604 119.914 0.165 0.000 2.611 22 V HA 0.248 4.368 4.120 -0.000 0.000 0.296 22 V C 0.852 177.050 176.094 0.173 0.000 1.006 22 V CA -0.162 62.238 62.300 0.166 0.000 1.194 22 V CB -0.850 30.984 31.823 0.018 0.000 0.871 22 V HN 1.353 nan 8.190 nan 0.000 0.470 23 K N 2.869 123.426 120.400 0.262 0.000 1.929 23 K HA -0.272 4.048 4.320 -0.000 0.000 0.545 23 K C 0.015 176.771 176.600 0.260 0.000 1.695 23 K CA 1.271 57.706 56.287 0.246 0.000 1.020 23 K CB -0.693 31.848 32.500 0.067 0.000 1.614 23 K HN 0.824 nan 8.250 nan 0.000 0.730 24 R N -0.079 120.538 120.500 0.196 0.000 2.655 24 R HA 0.239 4.579 4.340 -0.000 0.000 0.266 24 R C 0.181 176.643 176.300 0.269 0.000 0.981 24 R CA 1.384 57.593 56.100 0.182 0.000 1.098 24 R CB -0.377 29.990 30.300 0.111 0.000 0.928 24 R HN 0.615 nan 8.270 nan 0.000 0.425 25 F N -2.309 117.667 119.950 0.043 0.000 2.804 25 F HA 0.211 4.738 4.527 0.000 0.000 0.320 25 F C -0.295 175.517 175.800 0.020 0.000 1.135 25 F CA -0.468 57.552 58.000 0.033 0.000 0.947 25 F CB 0.704 39.728 39.000 0.042 0.000 1.260 25 F HN 0.530 nan 8.300 nan 0.000 0.447 26 G N 2.911 110.937 108.800 -1.290 0.000 2.729 26 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 26 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 26 G C 0.489 174.679 174.900 -1.183 0.000 0.677 26 G CA 0.107 44.562 45.100 -1.074 0.000 2.102 26 G HN 1.120 nan 8.290 nan 0.000 0.567 27 G N 0.769 109.322 108.800 -0.412 0.000 2.334 27 G HA2 0.365 4.325 3.960 -0.000 0.000 0.261 27 G HA3 0.365 4.325 3.960 -0.000 0.000 0.261 27 G C 0.257 175.172 174.900 0.024 0.000 1.257 27 G CA -0.233 44.934 45.100 0.113 0.000 0.935 27 G HN 0.541 nan 8.290 nan 0.000 0.480 28 E N 1.462 121.730 120.200 0.114 0.000 2.855 28 E HA 0.234 4.584 4.350 -0.000 0.000 0.259 28 E C 1.998 178.615 176.600 0.028 0.000 1.390 28 E CA 0.033 56.464 56.400 0.052 0.000 1.069 28 E CB 0.436 30.190 29.700 0.090 0.000 1.172 28 E HN 0.294 nan 8.360 nan 0.000 0.668 29 S N -1.196 114.518 115.700 0.024 0.000 2.380 29 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 29 S C 0.381 174.982 174.600 0.001 0.000 1.043 29 S CA 1.181 59.391 58.200 0.016 0.000 1.038 29 S CB -0.095 63.128 63.200 0.038 0.000 0.872 29 S HN 0.379 nan 8.310 nan 0.000 0.456 30 V N 1.644 121.579 119.914 0.036 0.000 2.624 30 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 30 V C -1.902 174.233 176.094 0.068 0.000 1.077 30 V CA -0.878 61.437 62.300 0.025 0.000 0.905 30 V CB 1.142 33.104 31.823 0.231 0.000 1.025 30 V HN 0.244 nan 8.190 nan 0.000 0.440 31 L N 6.217 127.456 121.223 0.026 0.000 2.296 31 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 31 L C 1.302 178.196 176.870 0.040 0.000 1.023 31 L CA -0.193 54.676 54.840 0.048 0.000 0.812 31 L CB 1.809 43.899 42.059 0.052 0.000 1.223 31 L HN 0.730 nan 8.230 nan 0.000 0.421 32 A N 2.455 125.313 122.820 0.062 0.000 2.250 32 A HA 0.150 4.470 4.320 -0.000 0.000 0.208 32 A C 1.323 178.921 177.584 0.023 0.000 1.254 32 A CA 0.253 52.332 52.037 0.071 0.000 0.858 32 A CB -0.968 18.072 19.000 0.067 0.000 0.820 32 A HN 0.884 nan 8.150 nan 0.000 0.484 33 G N -0.166 108.626 108.800 -0.013 0.000 2.401 33 G HA2 0.348 4.308 3.960 -0.000 0.000 0.288 33 G HA3 0.348 4.308 3.960 -0.000 0.000 0.288 33 G C 0.364 175.243 174.900 -0.036 0.000 0.917 33 G CA 0.910 45.986 45.100 -0.041 0.000 1.610 33 G HN 1.190 nan 8.290 nan 0.000 0.439 34 S N 1.325 117.024 115.700 -0.002 0.000 4.185 34 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 34 S C 1.164 175.780 174.600 0.028 0.000 0.942 34 S CA -0.001 58.206 58.200 0.012 0.000 0.867 34 S CB -1.761 61.415 63.200 -0.041 0.000 0.608 34 S HN 0.528 nan 8.310 nan 0.000 0.716 35 I N 1.807 122.394 120.570 0.029 0.000 2.473 35 I HA 0.137 4.307 4.170 -0.000 0.000 0.167 35 I C 1.357 177.497 176.117 0.039 0.000 1.039 35 I CA 0.602 61.922 61.300 0.034 0.000 1.354 35 I CB -0.322 37.692 38.000 0.024 0.000 1.170 35 I HN 0.621 nan 8.210 nan 0.000 0.421 36 I N 1.332 121.921 120.570 0.031 0.000 8.141 36 I HA -0.168 4.002 4.170 -0.000 0.000 0.126 36 I C 0.073 176.219 176.117 0.047 0.000 1.794 36 I CA -0.422 60.894 61.300 0.027 0.000 2.140 36 I CB -1.329 36.679 38.000 0.014 0.000 3.671 36 I HN 0.243 nan 8.210 nan 0.000 0.200 37 V N 3.363 123.310 119.914 0.055 0.000 3.625 37 V HA 0.233 4.353 4.120 -0.000 0.000 0.302 37 V C 1.684 177.823 176.094 0.075 0.000 1.112 37 V CA 0.592 62.953 62.300 0.102 0.000 1.173 37 V CB 0.591 32.459 31.823 0.073 0.000 1.096 37 V HN 0.980 nan 8.190 nan 0.000 0.486 38 R N -2.005 118.565 120.500 0.117 0.000 3.872 38 R HA -0.208 4.132 4.340 -0.000 0.000 0.377 38 R C 1.127 177.263 176.300 -0.273 0.000 0.628 38 R CA 1.659 57.712 56.100 -0.077 0.000 1.612 38 R CB -1.514 28.758 30.300 -0.047 0.000 2.008 38 R HN 0.858 nan 8.270 nan 0.000 0.414 39 Q N 2.033 121.737 119.800 -0.161 0.000 2.546 39 Q HA -0.004 4.336 4.340 -0.000 0.000 0.237 39 Q C 0.454 176.260 176.000 -0.323 0.000 1.333 39 Q CA 0.767 56.458 55.803 -0.187 0.000 0.877 39 Q CB 0.164 28.864 28.738 -0.063 0.000 1.629 39 Q HN 0.388 nan 8.270 nan 0.000 0.549 40 R N 1.285 121.484 120.500 -0.501 0.000 2.362 40 R HA 0.146 4.486 4.340 -0.000 0.000 0.227 40 R C 0.794 176.679 176.300 -0.692 0.000 0.905 40 R CA 0.786 56.575 56.100 -0.518 0.000 1.067 40 R CB 0.596 30.584 30.300 -0.521 0.000 1.078 40 R HN 0.576 nan 8.270 nan 0.000 0.516 41 G N -1.613 106.768 108.800 -0.698 0.000 3.988 41 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.195 41 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.195 41 G C 0.540 175.164 174.900 -0.460 0.000 1.060 41 G CA -0.231 44.294 45.100 -0.959 0.000 0.847 41 G HN 0.180 nan 8.290 nan 0.000 0.515 42 T N 0.798 115.176 114.554 -0.294 0.000 3.118 42 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 42 T C 0.435 175.084 174.700 -0.085 0.000 1.139 42 T CA 0.798 62.811 62.100 -0.144 0.000 1.085 42 T CB 0.122 68.931 68.868 -0.098 0.000 0.934 42 T HN 0.014 nan 8.240 nan 0.000 0.518 43 K N 0.798 121.119 120.400 -0.132 0.000 2.745 43 K HA 0.272 4.592 4.320 -0.000 0.000 0.293 43 K C -1.111 175.491 176.600 0.004 0.000 1.271 43 K CA -0.542 55.735 56.287 -0.017 0.000 1.060 43 K CB 0.026 32.547 32.500 0.035 0.000 1.394 43 K HN 0.028 nan 8.250 nan 0.000 0.537 44 F N 2.345 122.298 119.950 0.004 0.000 2.380 44 F HA 0.143 4.670 4.527 -0.000 0.000 0.295 44 F C 1.698 177.614 175.800 0.193 0.000 1.292 44 F CA 0.495 58.512 58.000 0.028 0.000 1.248 44 F CB 0.442 39.285 39.000 -0.261 0.000 1.338 44 F HN 0.379 nan 8.300 nan 0.000 0.524 45 H N -0.433 119.021 119.070 0.639 0.000 2.768 45 H HA 0.858 5.414 4.556 -0.000 0.000 0.371 45 H C -0.711 174.774 175.328 0.263 0.000 1.151 45 H CA -0.790 55.472 56.048 0.356 0.000 1.165 45 H CB 1.098 31.022 29.762 0.269 0.000 1.722 45 H HN 0.725 nan 8.280 nan 0.000 0.543 46 A N 0.983 123.878 122.820 0.124 0.000 4.887 46 A HA 0.582 4.902 4.320 -0.000 0.000 0.228 46 A C 0.488 178.016 177.584 -0.093 0.000 0.933 46 A CA 0.303 52.260 52.037 -0.134 0.000 0.598 46 A CB -0.277 18.344 19.000 -0.633 0.000 1.909 46 A HN 1.760 nan 8.150 nan 0.000 0.946 47 G N -0.846 107.857 108.800 -0.161 0.000 2.591 47 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 47 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 47 G C 0.925 175.787 174.900 -0.064 0.000 1.293 47 G CA 1.188 46.228 45.100 -0.099 0.000 0.930 47 G HN 2.429 nan 8.290 nan 0.000 0.562 48 A N 0.902 123.691 122.820 -0.052 0.000 2.648 48 A HA 0.480 4.800 4.320 -0.000 0.000 0.269 48 A C 0.999 178.548 177.584 -0.058 0.000 1.392 48 A CA 1.000 53.010 52.037 -0.045 0.000 1.019 48 A CB -0.914 18.064 19.000 -0.038 0.000 1.009 48 A HN 1.744 nan 8.150 nan 0.000 0.565 49 N N -0.759 117.903 118.700 -0.063 0.000 2.542 49 N HA 0.018 4.758 4.740 -0.000 0.000 0.253 49 N C -0.465 174.998 175.510 -0.079 0.000 1.461 49 N CA 0.283 53.264 53.050 -0.115 0.000 1.115 49 N CB -1.232 37.171 38.487 -0.141 0.000 1.439 49 N HN 0.272 nan 8.380 nan 0.000 0.533 50 V N -1.824 118.094 119.914 0.007 0.000 2.901 50 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 50 V C 0.897 177.075 176.094 0.141 0.000 1.084 50 V CA 1.069 63.435 62.300 0.110 0.000 1.184 50 V CB 0.935 32.843 31.823 0.143 0.000 0.941 50 V HN 0.380 nan 8.190 nan 0.000 0.493 51 G N 0.814 109.728 108.800 0.190 0.000 2.830 51 G HA2 0.256 4.216 3.960 -0.000 0.000 0.177 51 G HA3 0.256 4.216 3.960 -0.000 0.000 0.177 51 G C 0.400 175.364 174.900 0.107 0.000 1.649 51 G CA 0.336 45.662 45.100 0.378 0.000 0.867 51 G HN 1.802 nan 8.290 nan 0.000 0.780 52 C N 2.243 121.570 119.300 0.045 0.000 3.004 52 C HA -0.038 4.422 4.460 -0.000 0.000 0.267 52 C C 1.930 176.864 174.990 -0.094 0.000 1.211 52 C CA 0.418 59.394 59.018 -0.070 0.000 2.485 52 C CB -1.822 25.709 27.740 -0.348 0.000 1.539 52 C HN 1.250 nan 8.230 nan 0.000 0.462 53 G N 3.112 111.860 108.800 -0.088 0.000 2.707 53 G HA2 0.031 3.991 3.960 -0.000 0.000 0.192 53 G HA3 0.031 3.991 3.960 -0.000 0.000 0.192 53 G C 1.198 175.990 174.900 -0.179 0.000 1.471 53 G CA 1.231 46.236 45.100 -0.157 0.000 0.865 53 G HN 0.782 nan 8.290 nan 0.000 0.529 54 R N -0.154 120.222 120.500 -0.206 0.000 2.196 54 R HA 0.116 4.456 4.340 -0.000 0.000 0.186 54 R C 1.521 177.548 176.300 -0.456 0.000 1.163 54 R CA 0.483 56.427 56.100 -0.260 0.000 1.146 54 R CB -0.074 30.122 30.300 -0.172 0.000 1.113 54 R HN 0.505 nan 8.270 nan 0.000 0.513 55 D N 1.884 122.102 120.400 -0.302 0.000 2.494 55 D HA -0.088 4.552 4.640 -0.000 0.000 0.249 55 D C -0.384 175.822 176.300 -0.156 0.000 1.223 55 D CA 0.236 54.083 54.000 -0.255 0.000 0.865 55 D CB -0.434 40.323 40.800 -0.072 0.000 0.974 55 D HN 0.416 nan 8.370 nan 0.000 0.491 56 H N -1.811 117.246 119.070 -0.021 0.000 3.141 56 H HA -0.156 4.400 4.556 -0.000 0.000 0.260 56 H C -0.240 175.087 175.328 -0.001 0.000 1.132 56 H CA 1.206 57.244 56.048 -0.016 0.000 1.171 56 H CB -2.704 27.044 29.762 -0.023 0.000 1.274 56 H HN 0.225 nan 8.280 nan 0.000 0.329 57 T N 4.054 118.639 114.554 0.051 0.000 3.213 57 T HA 0.051 4.401 4.350 -0.000 0.000 0.235 57 T C 1.174 175.928 174.700 0.090 0.000 0.979 57 T CA -0.264 61.869 62.100 0.055 0.000 1.308 57 T CB -0.240 68.643 68.868 0.025 0.000 1.040 57 T HN 0.143 nan 8.240 nan 0.000 0.664 58 L N 3.836 125.119 121.223 0.099 0.000 2.593 58 L HA 0.152 4.492 4.340 -0.000 0.000 0.287 58 L C -0.034 176.932 176.870 0.159 0.000 1.243 58 L CA 0.842 55.754 54.840 0.119 0.000 0.890 58 L CB -0.413 41.696 42.059 0.082 0.000 1.134 58 L HN 0.594 nan 8.230 nan 0.000 0.502 59 F N 4.015 123.964 119.950 -0.002 0.000 2.539 59 F HA 0.625 5.152 4.527 -0.000 0.000 0.318 59 F C -0.215 175.587 175.800 0.004 0.000 1.135 59 F CA -1.026 56.971 58.000 -0.006 0.000 0.915 59 F CB 1.409 40.400 39.000 -0.016 0.000 1.176 59 F HN 0.522 nan 8.300 nan 0.000 0.440 60 A N 6.814 129.189 122.820 -0.741 0.000 2.415 60 A HA 0.268 4.588 4.320 -0.000 0.000 0.309 60 A C 1.171 178.145 177.584 -1.016 0.000 1.356 60 A CA -0.397 51.251 52.037 -0.650 0.000 0.998 60 A CB 0.185 19.003 19.000 -0.302 0.000 1.145 60 A HN 1.072 nan 8.150 nan 0.000 0.545 61 K N 2.186 122.100 120.400 -0.810 0.000 2.009 61 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 61 K C 1.118 177.581 176.600 -0.228 0.000 1.049 61 K CA 1.693 57.689 56.287 -0.484 0.000 0.929 61 K CB -0.054 32.381 32.500 -0.109 0.000 0.714 61 K HN 0.822 nan 8.250 nan 0.000 0.440 62 A N 0.997 123.716 122.820 -0.169 0.000 2.580 62 A HA 0.280 4.600 4.320 -0.000 0.000 0.275 62 A C -0.914 176.615 177.584 -0.092 0.000 1.321 62 A CA -0.387 51.596 52.037 -0.091 0.000 0.924 62 A CB 0.448 19.414 19.000 -0.058 0.000 1.512 62 A HN 0.460 nan 8.150 nan 0.000 0.492 63 D N -2.276 118.092 120.400 -0.054 0.000 2.419 63 D HA 0.687 5.327 4.640 -0.000 0.000 0.234 63 D C 0.019 176.296 176.300 -0.037 0.000 1.014 63 D CA 0.184 54.158 54.000 -0.042 0.000 0.919 63 D CB 1.352 42.134 40.800 -0.030 0.000 1.366 63 D HN 1.535 nan 8.370 nan 0.000 0.490 64 G N 0.175 108.954 108.800 -0.036 0.000 2.302 64 G HA2 0.228 4.188 3.960 -0.000 0.000 0.264 64 G HA3 0.228 4.188 3.960 -0.000 0.000 0.264 64 G C -1.428 173.460 174.900 -0.020 0.000 1.335 64 G CA -0.910 44.167 45.100 -0.037 0.000 0.982 64 G HN 0.617 nan 8.290 nan 0.000 0.473 65 K N -0.751 119.648 120.400 -0.003 0.000 2.106 65 K HA 0.700 5.020 4.320 -0.000 0.000 0.246 65 K C 0.004 176.650 176.600 0.076 0.000 0.987 65 K CA -0.597 55.717 56.287 0.046 0.000 0.904 65 K CB 1.848 34.368 32.500 0.034 0.000 1.071 65 K HN 0.447 nan 8.250 nan 0.000 0.453 66 V N 2.840 122.834 119.914 0.133 0.000 2.432 66 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 66 V C 1.290 177.473 176.094 0.149 0.000 1.046 66 V CA -0.192 62.182 62.300 0.123 0.000 0.945 66 V CB 1.058 32.980 31.823 0.165 0.000 0.992 66 V HN 0.679 nan 8.190 nan 0.000 0.471 67 K N 3.585 124.047 120.400 0.104 0.000 2.167 67 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 67 K C 0.683 177.421 176.600 0.229 0.000 1.052 67 K CA 0.540 56.901 56.287 0.124 0.000 0.956 67 K CB -0.046 32.497 32.500 0.071 0.000 0.735 67 K HN 0.522 nan 8.250 nan 0.000 0.451 68 F N 1.886 121.873 119.950 0.063 0.000 3.048 68 F HA -0.261 4.266 4.527 -0.000 0.000 0.269 68 F C 0.027 175.876 175.800 0.081 0.000 0.960 68 F CA 0.778 58.822 58.000 0.073 0.000 0.909 68 F CB -1.349 37.685 39.000 0.056 0.000 0.837 68 F HN 0.212 nan 8.300 nan 0.000 0.768 69 E N -0.044 120.313 120.200 0.261 0.000 2.415 69 E HA 0.242 4.592 4.350 -0.000 0.000 0.262 69 E C 0.694 177.448 176.600 0.257 0.000 1.038 69 E CA 0.438 56.968 56.400 0.217 0.000 0.921 69 E CB 1.161 30.957 29.700 0.159 0.000 0.950 69 E HN 0.222 nan 8.360 nan 0.000 0.438 70 V N 4.115 124.145 119.914 0.193 0.000 3.477 70 V HA 0.128 4.248 4.120 -0.000 0.000 0.297 70 V C 0.740 176.908 176.094 0.123 0.000 1.433 70 V CA 0.201 62.594 62.300 0.155 0.000 1.052 70 V CB -0.073 31.813 31.823 0.105 0.000 0.895 70 V HN 0.589 nan 8.190 nan 0.000 0.438 71 K N 0.833 121.326 120.400 0.154 0.000 2.981 71 K HA 0.512 4.832 4.320 -0.000 0.000 0.308 71 K C 0.806 177.519 176.600 0.188 0.000 1.089 71 K CA 0.562 56.928 56.287 0.132 0.000 1.362 71 K CB -0.437 32.128 32.500 0.108 0.000 1.631 71 K HN 0.577 nan 8.250 nan 0.000 0.547 72 G N 0.937 109.869 108.800 0.220 0.000 2.781 72 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.683 72 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.683 72 G C -2.813 172.164 174.900 0.129 0.000 1.390 72 G CA -1.060 44.224 45.100 0.306 0.000 0.850 72 G HN 0.233 nan 8.290 nan 0.000 0.557 73 P HA 0.293 nan 4.420 nan 0.000 0.269 73 P C 0.385 177.688 177.300 0.004 0.000 1.215 73 P CA 0.193 63.317 63.100 0.039 0.000 0.780 73 P CB 0.427 32.145 31.700 0.031 0.000 0.898 74 K N 2.125 122.526 120.400 0.002 0.000 4.116 74 K HA -0.429 3.891 4.320 -0.000 0.000 0.277 74 K C 0.645 177.235 176.600 -0.018 0.000 0.835 74 K CA 0.681 56.964 56.287 -0.007 0.000 0.740 74 K CB -1.196 31.298 32.500 -0.009 0.000 1.714 74 K HN 0.642 nan 8.250 nan 0.000 0.433 75 N N -0.047 118.646 118.700 -0.012 0.000 1.854 75 N HA -0.320 4.420 4.740 -0.000 0.000 0.172 75 N C -0.126 175.350 175.510 -0.057 0.000 0.700 75 N CA 2.314 55.352 53.050 -0.019 0.000 1.268 75 N CB -0.495 37.983 38.487 -0.015 0.000 1.408 75 N HN 0.769 nan 8.380 nan 0.000 0.428 76 R N -0.243 120.211 120.500 -0.078 0.000 3.824 76 R HA -0.172 4.168 4.340 -0.000 0.000 0.502 76 R C 0.528 176.717 176.300 -0.185 0.000 0.241 76 R CA 2.086 58.088 56.100 -0.163 0.000 1.568 76 R CB -1.044 29.029 30.300 -0.377 0.000 1.045 76 R HN 0.743 nan 8.270 nan 0.000 0.545 77 K N -1.505 118.712 120.400 -0.305 0.000 2.830 77 K HA 0.574 4.894 4.320 -0.000 0.000 0.250 77 K C -0.654 175.899 176.600 -0.078 0.000 1.395 77 K CA 0.458 56.674 56.287 -0.119 0.000 0.886 77 K CB 0.290 32.803 32.500 0.022 0.000 1.889 77 K HN 0.311 nan 8.250 nan 0.000 0.368 78 F N -0.312 119.753 119.950 0.191 0.000 2.183 78 F HA -0.115 4.412 4.527 -0.000 0.000 0.318 78 F C -0.800 175.036 175.800 0.059 0.000 1.293 78 F CA -0.477 57.588 58.000 0.108 0.000 0.912 78 F CB -0.678 38.336 39.000 0.024 0.000 4.135 78 F HN 0.026 nan 8.300 nan 0.000 0.137 79 I N 1.605 122.298 120.570 0.204 0.000 2.607 79 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 79 I C -0.457 175.635 176.117 -0.043 0.000 1.129 79 I CA -0.398 60.860 61.300 -0.070 0.000 1.042 79 I CB 2.244 40.048 38.000 -0.328 0.000 1.242 79 I HN 0.562 nan 8.210 nan 0.000 0.421 80 S N 5.318 120.985 115.700 -0.055 0.000 2.851 80 S HA 0.866 5.336 4.470 -0.000 0.000 0.317 80 S C -0.715 173.865 174.600 -0.033 0.000 1.144 80 S CA -0.692 57.489 58.200 -0.032 0.000 0.862 80 S CB 2.583 65.778 63.200 -0.008 0.000 1.259 80 S HN 0.576 nan 8.310 nan 0.000 0.564 81 I N -1.735 118.820 120.570 -0.024 0.000 3.195 81 I HA 0.806 4.976 4.170 -0.000 0.000 0.313 81 I C -1.503 174.609 176.117 -0.008 0.000 1.237 81 I CA -0.471 60.823 61.300 -0.009 0.000 0.963 81 I CB 2.179 40.163 38.000 -0.026 0.000 1.278 81 I HN 0.553 nan 8.210 nan 0.000 0.460 82 E N 3.044 123.244 120.200 -0.000 0.000 2.448 82 E HA 0.445 4.795 4.350 -0.000 0.000 0.288 82 E C -1.021 175.574 176.600 -0.008 0.000 0.936 82 E CA -0.723 55.674 56.400 -0.004 0.000 0.809 82 E CB 1.867 31.570 29.700 0.005 0.000 1.408 82 E HN 1.080 nan 8.360 nan 0.000 0.393 83 A N 4.394 127.204 122.820 -0.016 0.000 2.522 83 A HA 0.074 4.394 4.320 -0.000 0.000 0.285 83 A C 0.196 177.768 177.584 -0.019 0.000 1.222 83 A CA 0.961 52.986 52.037 -0.021 0.000 0.931 83 A CB -0.638 18.350 19.000 -0.021 0.000 1.003 83 A HN 0.747 nan 8.150 nan 0.000 0.560 84 E N 0.000 120.186 120.200 -0.023 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 84 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440