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 3cjt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TP 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.323 176.300 0.039 0.000 0.000 1 M CA 0.000 55.310 55.300 0.016 0.000 0.000 1 M CB 0.000 32.620 32.600 0.034 0.000 0.000 2 K N 2.394 122.845 120.400 0.085 0.000 2.313 2 K HA 0.565 4.885 4.320 -0.000 0.000 0.235 2 K C -0.849 175.895 176.600 0.241 0.000 1.035 2 K CA -0.906 55.440 56.287 0.098 0.000 0.868 2 K CB 1.823 34.287 32.500 -0.061 0.000 1.232 2 K HN 0.108 nan 8.250 nan 0.000 0.459 3 K N 1.606 122.117 120.400 0.186 0.000 2.351 3 K HA 0.117 4.437 4.320 -0.000 0.000 0.287 3 K C -0.193 176.498 176.600 0.151 0.000 1.068 3 K CA -0.183 56.188 56.287 0.139 0.000 0.998 3 K CB -0.135 32.419 32.500 0.090 0.000 0.968 3 K HN 0.186 nan 8.250 nan 0.000 0.464 4 V N 4.023 123.970 119.914 0.054 0.000 2.488 4 V HA -0.038 4.082 4.120 -0.000 0.000 0.277 4 V C 1.427 177.464 176.094 -0.096 0.000 1.046 4 V CA -0.258 61.973 62.300 -0.115 0.000 0.986 4 V CB 1.057 32.776 31.823 -0.173 0.000 0.989 4 V HN 0.723 nan 8.190 nan 0.000 0.475 5 V N 1.888 121.720 119.914 -0.136 0.000 3.431 5 V HA 0.725 4.845 4.120 -0.000 0.000 0.253 5 V C 0.631 176.586 176.094 -0.233 0.000 1.184 5 V CA 0.764 63.004 62.300 -0.100 0.000 1.104 5 V CB 0.058 31.883 31.823 0.003 0.000 0.799 5 V HN 0.921 nan 8.190 nan 0.000 0.462 6 A N -0.667 121.927 122.820 -0.377 0.000 2.604 6 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 6 A C -1.246 176.147 177.584 -0.317 0.000 1.067 6 A CA 0.085 51.852 52.037 -0.449 0.000 0.683 6 A CB 2.195 20.589 19.000 -1.009 0.000 1.281 6 A HN 0.995 nan 8.150 nan 0.000 0.407 7 V N 2.854 122.636 119.914 -0.219 0.000 2.383 7 V HA 0.454 4.574 4.120 -0.000 0.000 0.264 7 V C -0.745 175.277 176.094 -0.120 0.000 1.001 7 V CA -0.327 61.880 62.300 -0.155 0.000 0.828 7 V CB 0.641 32.399 31.823 -0.107 0.000 1.069 7 V HN 0.884 nan 8.190 nan 0.000 0.451 8 V N 5.079 124.907 119.914 -0.144 0.000 2.715 8 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 8 V C 0.378 176.420 176.094 -0.086 0.000 1.054 8 V CA -0.209 62.018 62.300 -0.123 0.000 1.077 8 V CB 1.164 32.883 31.823 -0.173 0.000 0.972 8 V HN 0.789 nan 8.190 nan 0.000 0.484 9 K N 4.406 124.767 120.400 -0.065 0.000 2.449 9 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 9 K C -1.230 175.344 176.600 -0.044 0.000 0.989 9 K CA -0.302 55.963 56.287 -0.036 0.000 0.916 9 K CB 0.844 33.332 32.500 -0.020 0.000 1.136 9 K HN 0.584 nan 8.250 nan 0.000 0.439 10 L N 2.342 123.540 121.223 -0.041 0.000 2.341 10 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 10 L C -0.444 176.421 176.870 -0.009 0.000 1.009 10 L CA -1.064 53.745 54.840 -0.052 0.000 0.819 10 L CB 2.186 44.179 42.059 -0.111 0.000 1.323 10 L HN 0.456 nan 8.230 nan 0.000 0.425 11 Q N 2.966 122.757 119.800 -0.016 0.000 2.309 11 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 11 Q C -1.560 174.434 176.000 -0.010 0.000 1.023 11 Q CA -0.433 55.381 55.803 0.017 0.000 0.758 11 Q CB 2.667 31.420 28.738 0.025 0.000 1.247 11 Q HN 0.451 nan 8.270 nan 0.000 0.455 12 L N 3.388 124.618 121.223 0.011 0.000 2.381 12 L HA 0.584 4.923 4.340 -0.000 0.000 0.268 12 L C -2.418 174.537 176.870 0.140 0.000 0.997 12 L CA -2.529 52.293 54.840 -0.030 0.000 0.818 12 L CB 1.854 43.690 42.059 -0.372 0.000 1.310 12 L HN 0.338 nan 8.230 nan 0.000 0.416 13 P HA 0.016 nan 4.420 nan 0.000 0.265 13 P C -0.533 176.901 177.300 0.222 0.000 1.193 13 P CA -0.128 63.047 63.100 0.125 0.000 0.765 13 P CB 0.595 32.336 31.700 0.069 0.000 0.823 14 A N 3.633 126.548 122.820 0.159 0.000 2.520 14 A HA 0.420 4.740 4.320 -0.000 0.000 0.245 14 A C 1.543 179.171 177.584 0.074 0.000 1.072 14 A CA 0.590 52.682 52.037 0.091 0.000 0.761 14 A CB -1.254 17.745 19.000 -0.002 0.000 1.004 14 A HN 0.880 nan 8.150 nan 0.000 0.499 15 G N 1.756 110.582 108.800 0.043 0.000 2.168 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 15 G C 0.360 175.306 174.900 0.077 0.000 0.997 15 G CA 1.025 46.141 45.100 0.028 0.000 0.708 15 G HN 0.894 nan 8.290 nan 0.000 0.520 16 K N -0.312 120.173 120.400 0.140 0.000 2.706 16 K HA 0.595 4.915 4.320 -0.000 0.000 0.203 16 K C 0.871 177.500 176.600 0.049 0.000 1.102 16 K CA 0.198 56.531 56.287 0.077 0.000 1.058 16 K CB 1.136 33.670 32.500 0.056 0.000 0.779 16 K HN 0.572 nan 8.250 nan 0.000 0.483 17 A N 1.466 124.323 122.820 0.061 0.000 2.462 17 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 17 A C 0.536 178.092 177.584 -0.046 0.000 1.076 17 A CA 0.322 52.313 52.037 -0.076 0.000 0.773 17 A CB 0.053 18.929 19.000 -0.207 0.000 1.010 17 A HN 0.315 nan 8.150 nan 0.000 0.493 18 T N -1.082 113.442 114.554 -0.049 0.000 2.812 18 T HA 0.672 5.022 4.350 -0.000 0.000 0.294 18 T C -2.659 172.032 174.700 -0.015 0.000 1.159 18 T CA -1.260 60.826 62.100 -0.023 0.000 1.008 18 T CB 1.478 70.337 68.868 -0.017 0.000 1.289 18 T HN 0.197 nan 8.240 nan 0.000 0.514 19 P HA 0.266 nan 4.420 nan 0.000 0.233 19 P C 0.444 177.734 177.300 -0.017 0.000 1.167 19 P CA 0.222 63.320 63.100 -0.003 0.000 0.770 19 P CB -0.328 31.374 31.700 0.003 0.000 0.837 20 A N 1.112 123.920 122.820 -0.020 0.000 2.425 20 A HA 0.334 4.653 4.320 -0.000 0.000 0.242 20 A C -2.112 175.451 177.584 -0.035 0.000 1.077 20 A CA -1.136 50.886 52.037 -0.024 0.000 0.781 20 A CB -1.119 17.869 19.000 -0.021 0.000 1.020 20 A HN 0.030 nan 8.150 nan 0.000 0.494 21 P HA 0.041 nan 4.420 nan 0.000 0.263 21 P C -1.848 175.421 177.300 -0.052 0.000 1.175 21 P CA -0.335 62.738 63.100 -0.046 0.000 0.761 21 P CB 0.040 31.717 31.700 -0.038 0.000 0.794 22 P HA 0.007 nan 4.420 nan 0.000 0.245 22 P C 1.058 178.299 177.300 -0.097 0.000 1.203 22 P CA 0.358 63.411 63.100 -0.077 0.000 0.792 22 P CB 0.102 31.751 31.700 -0.086 0.000 0.997 23 V N 0.741 120.600 119.914 -0.092 0.000 2.261 23 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 23 V C 2.647 178.678 176.094 -0.105 0.000 1.047 23 V CA 2.458 64.695 62.300 -0.105 0.000 1.015 23 V CB -1.887 29.926 31.823 -0.017 0.000 0.642 23 V HN 0.178 nan 8.190 nan 0.000 0.446 24 G N 0.949 109.710 108.800 -0.065 0.000 2.639 24 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 24 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 24 G C -0.126 174.734 174.900 -0.067 0.000 1.267 24 G CA 1.420 46.487 45.100 -0.055 0.000 0.801 24 G HN 0.522 nan 8.290 nan 0.000 0.592 25 P HA -0.085 nan 4.420 nan 0.000 0.216 25 P C 2.131 179.385 177.300 -0.077 0.000 1.153 25 P CA 2.204 65.264 63.100 -0.066 0.000 0.858 25 P CB -0.180 31.485 31.700 -0.058 0.000 0.789 26 A N -1.220 121.545 122.820 -0.092 0.000 1.855 26 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 26 A C 2.073 179.609 177.584 -0.080 0.000 1.191 26 A CA 1.564 53.544 52.037 -0.095 0.000 0.613 26 A CB -1.511 17.399 19.000 -0.149 0.000 0.829 26 A HN 0.082 nan 8.150 nan 0.000 0.442 27 L N -0.392 120.736 121.223 -0.157 0.000 2.127 27 L HA 0.102 4.442 4.340 -0.000 0.000 0.203 27 L C 2.766 179.601 176.870 -0.058 0.000 1.080 27 L CA 1.512 56.255 54.840 -0.163 0.000 0.768 27 L CB -0.929 40.935 42.059 -0.326 0.000 0.924 27 L HN 0.397 nan 8.230 nan 0.000 0.444 28 G N -0.310 108.450 108.800 -0.067 0.000 2.442 28 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 28 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 28 G C 1.417 176.281 174.900 -0.060 0.000 1.141 28 G CA 0.837 45.910 45.100 -0.045 0.000 0.763 28 G HN 0.605 nan 8.290 nan 0.000 0.554 29 Q N -0.825 118.909 119.800 -0.109 0.000 2.488 29 Q HA 0.019 4.359 4.340 -0.000 0.000 0.211 29 Q C 1.087 176.860 176.000 -0.378 0.000 0.967 29 Q CA 1.118 56.789 55.803 -0.220 0.000 0.926 29 Q CB -0.241 28.341 28.738 -0.260 0.000 0.992 29 Q HN 0.626 nan 8.270 nan 0.000 0.506 30 H N -0.846 118.199 119.070 -0.042 0.000 2.581 30 H HA 0.330 4.886 4.556 -0.000 0.000 0.275 30 H C 0.703 176.032 175.328 0.001 0.000 1.126 30 H CA 0.088 56.121 56.048 -0.025 0.000 1.097 30 H CB 1.317 31.054 29.762 -0.042 0.000 1.626 30 H HN 0.442 nan 8.280 nan 0.000 0.565 31 G N 0.810 109.650 108.800 0.066 0.000 2.180 31 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 31 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 31 G C 0.612 175.571 174.900 0.099 0.000 0.989 31 G CA 0.303 45.443 45.100 0.066 0.000 0.692 31 G HN 0.670 nan 8.290 nan 0.000 0.526 32 A N -0.466 122.416 122.820 0.104 0.000 2.346 32 A HA 0.566 4.886 4.320 -0.000 0.000 0.252 32 A C 0.767 178.432 177.584 0.134 0.000 1.089 32 A CA 0.057 52.186 52.037 0.153 0.000 0.797 32 A CB 0.283 19.322 19.000 0.064 0.000 1.047 32 A HN 0.431 nan 8.150 nan 0.000 0.494 33 N N 0.984 119.853 118.700 0.283 0.000 2.555 33 N HA 0.153 4.893 4.740 -0.000 0.000 0.244 33 N C 0.948 176.568 175.510 0.184 0.000 1.114 33 N CA -0.039 53.171 53.050 0.267 0.000 0.963 33 N CB 0.130 38.830 38.487 0.356 0.000 1.276 33 N HN 0.575 nan 8.380 nan 0.000 0.510 34 I N 2.131 122.745 120.570 0.073 0.000 2.163 34 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 34 I C 2.116 178.304 176.117 0.117 0.000 1.085 34 I CA 1.159 62.484 61.300 0.042 0.000 1.347 34 I CB -0.026 37.981 38.000 0.013 0.000 1.044 34 I HN 0.451 nan 8.210 nan 0.000 0.408 35 M N 0.287 119.954 119.600 0.112 0.000 2.254 35 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 35 M C 2.052 178.441 176.300 0.147 0.000 1.066 35 M CA 1.662 57.024 55.300 0.103 0.000 1.123 35 M CB -0.393 32.254 32.600 0.079 0.000 1.388 35 M HN 0.104 nan 8.290 nan 0.000 0.425 36 E N -1.437 118.905 120.200 0.238 0.000 2.150 36 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 36 E C 1.766 178.649 176.600 0.472 0.000 0.985 36 E CA 1.129 57.733 56.400 0.340 0.000 0.814 36 E CB -0.231 29.724 29.700 0.425 0.000 0.752 36 E HN 0.531 nan 8.360 nan 0.000 0.466 37 F N 1.079 121.174 119.950 0.243 0.000 2.128 37 F HA -0.154 4.373 4.527 -0.000 0.000 0.295 37 F C 2.073 177.852 175.800 -0.035 0.000 1.100 37 F CA 0.787 58.784 58.000 -0.005 0.000 1.260 37 F CB -0.376 38.308 39.000 -0.527 0.000 1.009 37 F HN -0.244 nan 8.300 nan 0.000 0.476 38 V N 1.523 121.352 119.914 -0.141 0.000 2.231 38 V HA -0.394 3.726 4.120 -0.000 0.000 0.250 38 V C 2.398 178.389 176.094 -0.172 0.000 1.058 38 V CA 2.612 64.782 62.300 -0.217 0.000 1.022 38 V CB -0.798 31.001 31.823 -0.041 0.000 0.640 38 V HN 0.323 nan 8.190 nan 0.000 0.445 39 K N -0.135 120.236 120.400 -0.048 0.000 2.288 39 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 39 K C 2.185 178.791 176.600 0.010 0.000 1.048 39 K CA 1.204 57.488 56.287 -0.005 0.000 0.956 39 K CB -0.271 32.250 32.500 0.034 0.000 0.746 39 K HN 0.506 nan 8.250 nan 0.000 0.461 40 A N 1.294 124.132 122.820 0.031 0.000 1.874 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 40 A C 1.965 179.608 177.584 0.099 0.000 1.189 40 A CA 0.745 52.883 52.037 0.169 0.000 0.615 40 A CB -0.610 18.664 19.000 0.457 0.000 0.830 40 A HN 0.312 nan 8.150 nan 0.000 0.443 41 F N 1.695 121.310 119.950 -0.558 0.000 2.095 41 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 41 F C 1.989 177.641 175.800 -0.246 0.000 1.104 41 F CA 2.195 59.814 58.000 -0.635 0.000 1.232 41 F CB -0.208 38.067 39.000 -1.209 0.000 0.987 41 F HN 0.203 nan 8.300 nan 0.000 0.475 42 N N 0.875 119.517 118.700 -0.096 0.000 2.223 42 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 42 N C 1.987 177.432 175.510 -0.108 0.000 1.016 42 N CA 1.314 54.310 53.050 -0.089 0.000 0.863 42 N CB -0.826 37.662 38.487 0.001 0.000 0.983 42 N HN 0.461 nan 8.380 nan 0.000 0.429 43 A N 1.024 123.808 122.820 -0.060 0.000 1.877 43 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 43 A C 2.312 179.866 177.584 -0.051 0.000 1.186 43 A CA 1.946 53.966 52.037 -0.028 0.000 0.620 43 A CB -0.848 18.166 19.000 0.023 0.000 0.822 43 A HN 0.306 nan 8.150 nan 0.000 0.443 44 A N -0.827 121.961 122.820 -0.055 0.000 2.067 44 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 44 A C 1.972 179.460 177.584 -0.160 0.000 1.158 44 A CA 2.065 54.068 52.037 -0.058 0.000 0.661 44 A CB -0.728 18.314 19.000 0.070 0.000 0.801 44 A HN 0.870 nan 8.150 nan 0.000 0.452 45 T N -4.862 109.520 114.554 -0.287 0.000 3.200 45 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 45 T C 1.238 175.835 174.700 -0.173 0.000 1.009 45 T CA 0.654 62.577 62.100 -0.296 0.000 0.907 45 T CB 0.390 68.917 68.868 -0.568 0.000 1.120 45 T HN 0.362 nan 8.240 nan 0.000 0.534 46 A N 3.200 125.948 122.820 -0.119 0.000 1.969 46 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 46 A C 2.292 179.846 177.584 -0.049 0.000 1.169 46 A CA 1.419 53.416 52.037 -0.067 0.000 0.635 46 A CB -0.578 18.393 19.000 -0.047 0.000 0.810 46 A HN 0.700 nan 8.150 nan 0.000 0.445 47 N N -0.035 118.634 118.700 -0.052 0.000 2.396 47 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 47 N C 1.223 176.714 175.510 -0.033 0.000 1.028 47 N CA 1.156 54.184 53.050 -0.036 0.000 0.893 47 N CB -0.554 37.913 38.487 -0.033 0.000 0.967 47 N HN 0.566 nan 8.380 nan 0.000 0.440 48 M N -0.038 119.536 119.600 -0.043 0.000 2.257 48 M HA 0.364 4.844 4.480 -0.000 0.000 0.206 48 M C 0.626 176.914 176.300 -0.019 0.000 1.454 48 M CA 0.622 55.903 55.300 -0.031 0.000 1.790 48 M CB -0.458 32.117 32.600 -0.042 0.000 1.061 48 M HN 0.187 nan 8.290 nan 0.000 0.861 49 G N -0.228 108.565 108.800 -0.011 0.000 2.435 49 G HA2 0.066 4.026 3.960 -0.000 0.000 0.603 49 G HA3 0.066 4.026 3.960 -0.000 0.000 0.603 49 G C -0.617 174.288 174.900 0.009 0.000 1.496 49 G CA -0.395 44.705 45.100 -0.001 0.000 0.896 49 G HN 0.651 nan 8.290 nan 0.000 0.657 50 D N -2.175 118.234 120.400 0.016 0.000 2.990 50 D HA -0.244 4.396 4.640 -0.000 0.000 0.209 50 D C 1.283 177.598 176.300 0.024 0.000 1.136 50 D CA 2.574 56.585 54.000 0.019 0.000 0.973 50 D CB -1.106 39.702 40.800 0.013 0.000 1.100 50 D HN 1.700 nan 8.370 nan 0.000 0.386 51 A N 0.402 123.237 122.820 0.026 0.000 2.354 51 A HA 0.471 4.791 4.320 -0.000 0.000 0.269 51 A C 0.485 178.100 177.584 0.052 0.000 1.109 51 A CA -0.365 51.690 52.037 0.031 0.000 0.800 51 A CB 0.625 19.638 19.000 0.022 0.000 1.045 51 A HN 0.119 nan 8.150 nan 0.000 0.489 52 I N 2.908 123.510 120.570 0.054 0.000 2.352 52 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 52 I C -0.189 175.985 176.117 0.095 0.000 1.036 52 I CA -0.101 61.243 61.300 0.073 0.000 1.336 52 I CB 0.617 38.649 38.000 0.053 0.000 1.407 52 I HN 0.239 nan 8.210 nan 0.000 0.497 53 V N 9.347 129.355 119.914 0.157 0.000 2.328 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 53 V C -2.222 174.006 176.094 0.223 0.000 1.021 53 V CA -1.746 60.671 62.300 0.195 0.000 0.838 53 V CB 1.375 33.340 31.823 0.236 0.000 0.999 53 V HN 0.575 nan 8.190 nan 0.000 0.447 54 P HA 0.333 nan 4.420 nan 0.000 0.276 54 P C -0.804 176.613 177.300 0.195 0.000 1.230 54 P CA -0.056 63.126 63.100 0.137 0.000 0.776 54 P CB 1.419 33.175 31.700 0.092 0.000 0.888 55 V N 2.950 122.973 119.914 0.183 0.000 2.733 55 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 55 V C -1.122 175.063 176.094 0.152 0.000 1.084 55 V CA -0.592 61.857 62.300 0.247 0.000 0.905 55 V CB 2.018 34.084 31.823 0.405 0.000 1.010 55 V HN 0.422 nan 8.190 nan 0.000 0.424 56 E N 6.091 126.394 120.200 0.171 0.000 2.113 56 E HA 0.475 4.825 4.350 -0.000 0.000 0.273 56 E C -1.270 175.414 176.600 0.141 0.000 0.924 56 E CA -0.546 55.914 56.400 0.100 0.000 0.764 56 E CB 2.049 31.792 29.700 0.072 0.000 1.104 56 E HN 0.549 nan 8.360 nan 0.000 0.406 57 I N 2.446 123.037 120.570 0.035 0.000 2.321 57 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 57 I C 0.231 176.326 176.117 -0.037 0.000 0.998 57 I CA -0.231 61.088 61.300 0.032 0.000 1.227 57 I CB 1.510 39.362 38.000 -0.246 0.000 1.368 57 I HN 0.262 nan 8.210 nan 0.000 0.466 58 T N 7.071 121.633 114.554 0.014 0.000 2.771 58 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 58 T C 0.051 174.604 174.700 -0.246 0.000 0.954 58 T CA -0.216 61.781 62.100 -0.173 0.000 1.045 58 T CB 0.364 69.111 68.868 -0.201 0.000 0.917 58 T HN 0.258 nan 8.240 nan 0.000 0.484 59 I N 2.996 123.340 120.570 -0.376 0.000 2.474 59 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 59 I C -0.696 175.197 176.117 -0.373 0.000 1.005 59 I CA -1.046 60.105 61.300 -0.248 0.000 1.113 59 I CB 1.398 39.293 38.000 -0.175 0.000 1.289 59 I HN 0.582 nan 8.210 nan 0.000 0.436 60 Y N 2.556 122.881 120.300 0.041 0.000 2.618 60 Y HA 0.523 5.073 4.550 -0.000 0.000 0.326 60 Y C 1.299 177.222 175.900 0.038 0.000 1.168 60 Y CA -0.589 57.529 58.100 0.029 0.000 1.269 60 Y CB 1.014 39.493 38.460 0.031 0.000 1.388 60 Y HN 0.575 nan 8.280 nan 0.000 0.528 61 A N 0.084 123.036 122.820 0.219 0.000 1.930 61 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 61 A C 1.377 179.030 177.584 0.116 0.000 1.175 61 A CA 1.768 53.884 52.037 0.132 0.000 0.627 61 A CB -0.795 18.265 19.000 0.100 0.000 0.815 61 A HN 0.811 nan 8.150 nan 0.000 0.443 62 D N -1.289 119.182 120.400 0.119 0.000 2.344 62 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 62 D C 0.576 176.941 176.300 0.109 0.000 1.159 62 D CA 0.098 54.148 54.000 0.084 0.000 0.859 62 D CB -0.486 40.338 40.800 0.041 0.000 0.925 62 D HN 0.498 nan 8.370 nan 0.000 0.510 63 R N -0.895 119.696 120.500 0.152 0.000 3.977 63 R HA -0.187 4.153 4.340 -0.000 0.000 0.428 63 R C 0.535 176.978 176.300 0.238 0.000 1.079 63 R CA 1.070 57.274 56.100 0.174 0.000 1.269 63 R CB -2.600 27.780 30.300 0.134 0.000 1.856 63 R HN 0.491 nan 8.270 nan 0.000 0.551 64 S N 0.644 116.483 115.700 0.232 0.000 2.617 64 S HA 0.609 5.079 4.470 -0.000 0.000 0.259 64 S C 0.104 174.969 174.600 0.441 0.000 1.301 64 S CA -0.298 58.029 58.200 0.212 0.000 0.984 64 S CB 0.822 64.043 63.200 0.035 0.000 0.954 64 S HN 0.387 nan 8.310 nan 0.000 0.572 65 F N -2.106 118.017 119.950 0.288 0.000 2.645 65 F HA 0.792 5.319 4.527 0.000 0.000 0.310 65 F C -0.663 175.334 175.800 0.328 0.000 1.102 65 F CA -0.739 57.443 58.000 0.304 0.000 0.952 65 F CB 1.325 40.431 39.000 0.177 0.000 1.326 65 F HN 0.833 nan 8.300 nan 0.000 0.456 66 T N 0.068 114.938 114.554 0.526 0.000 2.907 66 T HA 0.847 5.197 4.350 -0.000 0.000 0.292 66 T C -1.197 173.795 174.700 0.487 0.000 1.043 66 T CA -0.695 61.633 62.100 0.381 0.000 1.003 66 T CB 2.074 71.077 68.868 0.225 0.000 1.084 66 T HN 1.164 nan 8.240 nan 0.000 0.483 67 F N -0.441 119.700 119.950 0.318 0.000 2.599 67 F HA 0.853 5.380 4.527 0.000 0.000 0.311 67 F C -1.865 174.059 175.800 0.207 0.000 1.076 67 F CA -1.488 56.680 58.000 0.280 0.000 0.937 67 F CB 1.441 40.698 39.000 0.429 0.000 1.282 67 F HN 0.478 nan 8.300 nan 0.000 0.460 68 V N 1.969 122.079 119.914 0.327 0.000 2.483 68 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 68 V C -0.085 176.175 176.094 0.277 0.000 1.027 68 V CA -0.323 62.091 62.300 0.190 0.000 0.855 68 V CB 1.650 33.537 31.823 0.107 0.000 0.995 68 V HN 1.122 nan 8.190 nan 0.000 0.424 69 T N 2.343 117.048 114.554 0.252 0.000 2.902 69 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 69 T C -0.467 174.309 174.700 0.127 0.000 0.992 69 T CA -0.683 61.551 62.100 0.223 0.000 1.015 69 T CB 1.843 70.822 68.868 0.185 0.000 1.044 69 T HN 0.562 nan 8.240 nan 0.000 0.520 70 K N 0.096 120.563 120.400 0.111 0.000 2.444 70 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 70 K C -1.101 175.533 176.600 0.056 0.000 0.993 70 K CA -0.995 55.336 56.287 0.074 0.000 0.847 70 K CB 2.366 34.909 32.500 0.071 0.000 1.340 70 K HN 0.747 nan 8.250 nan 0.000 0.446 71 T N 1.095 115.672 114.554 0.040 0.000 2.864 71 T HA 0.606 4.956 4.350 -0.000 0.000 0.310 71 T C -1.493 173.223 174.700 0.027 0.000 1.040 71 T CA -0.853 61.264 62.100 0.030 0.000 0.977 71 T CB 1.000 69.879 68.868 0.020 0.000 0.976 71 T HN 0.752 nan 8.240 nan 0.000 0.459 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P CA 0.000 63.121 63.100 0.034 0.000 0.800 72 P CB 0.000 31.716 31.700 0.027 0.000 0.726