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 3koj_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHSHXNSCIL QATVVEAPQL RYAQDNQTPV AEXVVQFPGX XXXXAPARLK DATA SEQUENCE VVGWGAVAQE LQDRCRLNDE VVLEGRLRIN SXXXXXXXXE KQTELTVTRV DATA SEQUENCE HH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.305 175.328 -0.039 0.000 0.993 -3 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 -3 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 -2 H N 0.313 119.388 119.070 0.010 0.000 2.771 -2 H HA 0.139 4.695 4.556 0.000 0.000 0.364 -2 H C 1.479 176.837 175.328 0.051 0.000 1.133 -2 H CA 1.097 57.157 56.048 0.021 0.000 1.423 -2 H CB 1.930 31.703 29.762 0.019 0.000 1.425 -2 H HN 0.474 nan 8.280 nan 0.000 0.606 -1 S N 1.605 117.437 115.700 0.220 0.000 2.348 -1 S HA -0.117 4.353 4.470 0.000 0.000 0.221 -1 S C 0.431 175.177 174.600 0.244 0.000 1.033 -1 S CA 1.072 59.408 58.200 0.225 0.000 1.010 -1 S CB 0.017 63.403 63.200 0.311 0.000 0.891 -1 S HN 0.558 nan 8.310 nan 0.000 0.442 3 S N 2.195 117.881 115.700 -0.023 0.000 2.594 3 S HA 0.619 5.089 4.470 0.000 0.000 0.322 3 S C -0.734 173.846 174.600 -0.034 0.000 1.085 3 S CA -0.217 57.969 58.200 -0.025 0.000 1.116 3 S CB -0.188 63.002 63.200 -0.016 0.000 0.979 3 S HN 0.444 nan 8.310 nan 0.000 0.465 4 C N 6.582 125.856 119.300 -0.043 0.000 2.301 4 C HA 0.599 5.059 4.460 0.000 0.000 0.323 4 C C -0.216 174.734 174.990 -0.067 0.000 1.265 4 C CA -0.874 58.108 59.018 -0.061 0.000 1.503 4 C CB -0.669 27.029 27.740 -0.070 0.000 2.195 4 C HN 0.802 nan 8.230 nan 0.000 0.477 5 I N 4.535 125.061 120.570 -0.073 0.000 2.410 5 I HA 0.538 4.708 4.170 0.000 0.000 0.286 5 I C -0.649 175.409 176.117 -0.099 0.000 1.009 5 I CA -0.171 61.088 61.300 -0.068 0.000 1.111 5 I CB 1.036 39.008 38.000 -0.046 0.000 1.262 5 I HN 0.444 nan 8.210 nan 0.000 0.443 6 L N 5.885 127.037 121.223 -0.117 0.000 2.401 6 L HA 0.491 4.831 4.340 0.000 0.000 0.266 6 L C -0.563 176.251 176.870 -0.093 0.000 0.991 6 L CA -0.671 54.070 54.840 -0.164 0.000 0.818 6 L CB 2.270 44.133 42.059 -0.327 0.000 1.321 6 L HN 0.508 nan 8.230 nan 0.000 0.413 7 Q N 1.634 121.398 119.800 -0.060 0.000 2.256 7 Q HA 0.760 5.100 4.340 0.000 0.000 0.254 7 Q C -0.762 175.251 176.000 0.022 0.000 0.916 7 Q CA -0.340 55.462 55.803 -0.001 0.000 0.932 7 Q CB 2.160 30.912 28.738 0.023 0.000 1.207 7 Q HN 0.733 nan 8.270 nan 0.000 0.426 8 A N 2.143 124.986 122.820 0.038 0.000 2.602 8 A HA 0.732 5.052 4.320 0.000 0.000 0.290 8 A C -1.058 176.557 177.584 0.050 0.000 1.114 8 A CA -0.648 51.440 52.037 0.086 0.000 0.683 8 A CB 2.023 21.083 19.000 0.099 0.000 1.281 8 A HN 0.538 nan 8.150 nan 0.000 0.416 9 T N 0.993 115.582 114.554 0.059 0.000 2.797 9 T HA 0.499 4.849 4.350 0.000 0.000 0.279 9 T C -0.270 174.434 174.700 0.005 0.000 0.991 9 T CA -0.326 61.785 62.100 0.018 0.000 0.979 9 T CB 1.264 70.146 68.868 0.023 0.000 0.943 9 T HN 0.600 nan 8.240 nan 0.000 0.444 10 V N 4.533 124.430 119.914 -0.029 0.000 2.485 10 V HA 0.066 4.186 4.120 0.000 0.000 0.287 10 V C 1.410 177.492 176.094 -0.019 0.000 1.022 10 V CA 0.214 62.495 62.300 -0.032 0.000 1.067 10 V CB 0.561 32.346 31.823 -0.064 0.000 0.967 10 V HN 0.887 nan 8.190 nan 0.000 0.479 11 V N 1.172 121.079 119.914 -0.011 0.000 3.605 11 V HA 0.461 4.581 4.120 0.000 0.000 0.284 11 V C 0.513 176.599 176.094 -0.014 0.000 1.386 11 V CA 0.221 62.514 62.300 -0.011 0.000 1.053 11 V CB 0.077 31.895 31.823 -0.009 0.000 0.857 11 V HN 0.808 nan 8.190 nan 0.000 0.436 12 E N 1.217 121.407 120.200 -0.017 0.000 2.432 12 E HA 0.677 5.027 4.350 0.000 0.000 0.272 12 E C -0.061 176.524 176.600 -0.026 0.000 0.937 12 E CA -0.248 56.141 56.400 -0.019 0.000 0.812 12 E CB 1.827 31.517 29.700 -0.017 0.000 1.377 12 E HN 0.594 nan 8.360 nan 0.000 0.399 13 A N 4.756 127.560 122.820 -0.027 0.000 2.547 13 A HA 0.235 4.555 4.320 0.000 0.000 0.233 13 A C -1.991 175.570 177.584 -0.037 0.000 1.067 13 A CA -0.755 51.262 52.037 -0.032 0.000 0.763 13 A CB -0.303 18.682 19.000 -0.026 0.000 1.007 13 A HN 0.419 nan 8.150 nan 0.000 0.506 14 P HA 0.108 nan 4.420 nan 0.000 0.266 14 P C -0.998 176.270 177.300 -0.053 0.000 1.195 14 P CA 0.386 63.453 63.100 -0.055 0.000 0.768 14 P CB 0.498 32.162 31.700 -0.060 0.000 0.838 15 Q N 1.454 121.214 119.800 -0.066 0.000 2.337 15 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 15 Q C -0.866 175.080 176.000 -0.090 0.000 1.043 15 Q CA -0.814 54.953 55.803 -0.061 0.000 0.794 15 Q CB 2.737 31.444 28.738 -0.051 0.000 1.281 15 Q HN 0.436 nan 8.270 nan 0.000 0.446 16 L N 3.067 124.243 121.223 -0.078 0.000 2.362 16 L HA 0.737 5.077 4.340 0.000 0.000 0.271 16 L C -1.049 175.777 176.870 -0.073 0.000 1.002 16 L CA -0.412 54.360 54.840 -0.115 0.000 0.818 16 L CB 1.437 43.425 42.059 -0.117 0.000 1.298 16 L HN 0.770 nan 8.230 nan 0.000 0.420 17 R N 1.673 122.097 120.500 -0.127 0.000 2.781 17 R HA 0.491 4.831 4.340 0.000 0.000 0.268 17 R C -1.916 174.300 176.300 -0.140 0.000 1.047 17 R CA -0.955 55.143 56.100 -0.003 0.000 0.925 17 R CB 0.861 31.164 30.300 0.006 0.000 1.246 17 R HN 0.362 nan 8.270 nan 0.000 0.456 18 Y N 0.027 120.312 120.300 -0.026 0.000 2.387 18 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 18 Y C 0.657 176.570 175.900 0.022 0.000 1.067 18 Y CA -0.207 57.893 58.100 0.001 0.000 1.114 18 Y CB 2.056 40.526 38.460 0.016 0.000 1.208 18 Y HN 0.886 nan 8.280 nan 0.000 0.458 19 A N 2.190 125.089 122.820 0.132 0.000 2.275 19 A HA 0.160 4.480 4.320 0.000 0.000 0.282 19 A C 1.424 179.112 177.584 0.173 0.000 1.275 19 A CA -0.253 51.889 52.037 0.173 0.000 0.842 19 A CB 0.244 19.449 19.000 0.342 0.000 1.280 19 A HN 0.916 nan 8.150 nan 0.000 0.508 20 Q N -0.266 119.630 119.800 0.160 0.000 1.991 20 Q HA -0.331 4.009 4.340 0.000 0.000 0.213 20 Q C 1.531 177.591 176.000 0.101 0.000 1.022 20 Q CA 2.803 58.674 55.803 0.114 0.000 0.877 20 Q CB -0.748 28.049 28.738 0.098 0.000 0.970 20 Q HN 0.956 nan 8.270 nan 0.000 0.414 21 D N -0.561 119.901 120.400 0.104 0.000 2.322 21 D HA -0.207 4.433 4.640 0.000 0.000 0.210 21 D C 0.010 176.369 176.300 0.099 0.000 0.983 21 D CA 1.200 55.252 54.000 0.087 0.000 0.902 21 D CB -0.536 40.316 40.800 0.086 0.000 0.905 21 D HN 0.452 nan 8.370 nan 0.000 0.483 22 N N -0.900 117.880 118.700 0.132 0.000 2.741 22 N HA -0.274 4.466 4.740 0.000 0.000 0.250 22 N C 0.408 176.019 175.510 0.168 0.000 1.115 22 N CA 0.931 54.066 53.050 0.141 0.000 0.724 22 N CB -0.558 37.973 38.487 0.074 0.000 1.090 22 N HN 0.715 nan 8.380 nan 0.000 0.558 23 Q N -3.979 115.958 119.800 0.229 0.000 2.330 23 Q HA 0.154 4.494 4.340 0.000 0.000 0.254 23 Q C -0.464 175.727 176.000 0.319 0.000 0.777 23 Q CA -0.105 55.849 55.803 0.252 0.000 0.972 23 Q CB 0.455 29.276 28.738 0.137 0.000 1.236 23 Q HN 0.088 nan 8.270 nan 0.000 0.508 24 T N 4.518 119.207 114.554 0.225 0.000 2.729 24 T HA 0.385 4.735 4.350 0.000 0.000 0.296 24 T C -2.615 172.056 174.700 -0.048 0.000 0.928 24 T CA -1.304 60.882 62.100 0.143 0.000 1.045 24 T CB 1.166 70.160 68.868 0.210 0.000 0.902 24 T HN 0.018 nan 8.240 nan 0.000 0.500 25 P HA 0.315 nan 4.420 nan 0.000 0.271 25 P C -0.919 176.158 177.300 -0.371 0.000 1.216 25 P CA -0.451 62.275 63.100 -0.624 0.000 0.776 25 P CB 0.700 32.088 31.700 -0.520 0.000 0.881 26 V N 2.370 121.994 119.914 -0.484 0.000 2.623 26 V HA 0.758 4.878 4.120 0.000 0.000 0.304 26 V C -1.201 174.600 176.094 -0.488 0.000 1.054 26 V CA -0.673 61.230 62.300 -0.662 0.000 0.882 26 V CB 1.409 32.594 31.823 -1.064 0.000 1.002 26 V HN 0.655 nan 8.190 nan 0.000 0.424 27 A N 5.377 127.940 122.820 -0.427 0.000 2.350 27 A HA 0.953 5.273 4.320 0.000 0.000 0.324 27 A C -0.471 176.963 177.584 -0.250 0.000 1.118 27 A CA -0.603 51.270 52.037 -0.274 0.000 0.783 27 A CB 1.423 20.309 19.000 -0.190 0.000 1.236 27 A HN 0.885 nan 8.150 nan 0.000 0.457 31 V N 1.355 121.295 119.914 0.044 0.000 3.113 31 V HA 0.918 5.038 4.120 0.000 0.000 0.316 31 V C -0.734 175.424 176.094 0.106 0.000 1.125 31 V CA -0.671 61.668 62.300 0.065 0.000 1.026 31 V CB 2.024 33.894 31.823 0.078 0.000 1.080 31 V HN 1.080 nan 8.190 nan 0.000 0.444 32 Q N 1.433 121.296 119.800 0.106 0.000 2.356 32 Q HA 0.718 5.058 4.340 0.000 0.000 0.270 32 Q C -1.827 174.272 176.000 0.164 0.000 1.058 32 Q CA -0.720 55.118 55.803 0.059 0.000 0.802 32 Q CB 2.373 31.103 28.738 -0.014 0.000 1.303 32 Q HN 0.934 nan 8.270 nan 0.000 0.444 33 F N 0.077 120.023 119.950 -0.006 0.000 2.599 33 F HA 0.782 5.309 4.527 0.000 0.000 0.311 33 F C -2.771 173.028 175.800 -0.002 0.000 1.076 33 F CA -2.838 55.160 58.000 -0.003 0.000 0.937 33 F CB 0.624 39.623 39.000 -0.002 0.000 1.282 33 F HN 0.363 nan 8.300 nan 0.000 0.460 34 P HA 0.229 nan 4.420 nan 0.000 0.266 34 P C 0.155 177.479 177.300 0.040 0.000 1.195 34 P CA 0.147 63.275 63.100 0.047 0.000 0.768 34 P CB 0.724 32.473 31.700 0.082 0.000 0.838 42 P HA 0.555 nan 4.420 nan 0.000 0.271 42 P C -0.239 176.897 177.300 -0.273 0.000 1.218 42 P CA 0.198 63.190 63.100 -0.181 0.000 0.780 42 P CB 0.938 32.563 31.700 -0.125 0.000 0.901 43 A N 2.811 125.315 122.820 -0.525 0.000 2.303 43 A HA 0.560 4.880 4.320 0.000 0.000 0.317 43 A C -0.055 177.224 177.584 -0.508 0.000 1.149 43 A CA -0.563 51.102 52.037 -0.619 0.000 0.822 43 A CB 0.560 18.918 19.000 -1.071 0.000 1.131 43 A HN 0.517 nan 8.150 nan 0.000 0.493 44 R N 0.325 120.681 120.500 -0.239 0.000 2.514 44 R HA 0.606 4.946 4.340 0.000 0.000 0.301 44 R C -1.560 174.752 176.300 0.021 0.000 0.962 44 R CA -0.595 55.454 56.100 -0.084 0.000 0.882 44 R CB 1.717 31.986 30.300 -0.053 0.000 1.143 44 R HN 0.585 nan 8.270 nan 0.000 0.452 45 L N 2.439 123.732 121.223 0.117 0.000 2.438 45 L HA 0.405 4.745 4.340 0.000 0.000 0.270 45 L C -0.908 176.015 176.870 0.088 0.000 0.972 45 L CA -0.493 54.441 54.840 0.157 0.000 0.831 45 L CB 1.688 43.937 42.059 0.316 0.000 1.273 45 L HN 0.454 nan 8.230 nan 0.000 0.405 46 K N 3.744 124.179 120.400 0.057 0.000 2.298 46 K HA 0.588 4.908 4.320 0.000 0.000 0.280 46 K C -1.488 175.128 176.600 0.027 0.000 1.032 46 K CA -0.399 55.906 56.287 0.030 0.000 0.958 46 K CB 0.909 33.422 32.500 0.021 0.000 0.978 46 K HN 0.573 nan 8.250 nan 0.000 0.472 47 V N 4.765 124.682 119.914 0.007 0.000 2.588 47 V HA 0.388 4.508 4.120 0.000 0.000 0.304 47 V C -0.844 175.233 176.094 -0.029 0.000 1.042 47 V CA -0.889 61.410 62.300 -0.002 0.000 0.877 47 V CB 1.912 33.732 31.823 -0.006 0.000 0.996 47 V HN 0.570 nan 8.190 nan 0.000 0.425 48 V N 2.919 122.822 119.914 -0.019 0.000 2.735 48 V HA 0.929 5.049 4.120 0.000 0.000 0.310 48 V C 0.357 176.414 176.094 -0.062 0.000 1.061 48 V CA -0.347 61.905 62.300 -0.080 0.000 0.913 48 V CB 2.103 33.896 31.823 -0.050 0.000 1.005 48 V HN 0.989 nan 8.190 nan 0.000 0.428 49 G N 1.982 110.665 108.800 -0.194 0.000 2.571 49 G HA2 0.683 4.643 3.960 0.000 0.000 0.304 49 G HA3 0.683 4.643 3.960 0.000 0.000 0.304 49 G C -2.118 172.625 174.900 -0.262 0.000 1.314 49 G CA -0.509 44.534 45.100 -0.094 0.000 0.975 49 G HN 0.528 nan 8.290 nan 0.000 0.485 50 W N 0.532 121.814 121.300 -0.030 0.000 2.781 50 W HA 0.676 5.336 4.660 0.000 0.000 0.345 50 W C 0.772 177.267 176.519 -0.039 0.000 1.085 50 W CA 0.543 57.864 57.345 -0.040 0.000 1.198 50 W CB 1.958 31.405 29.460 -0.022 0.000 1.423 50 W HN 1.318 nan 8.180 nan 0.000 0.532 51 G N 1.045 109.949 108.800 0.174 0.000 2.550 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.277 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.277 51 G C 1.113 176.035 174.900 0.036 0.000 1.190 51 G CA 1.048 46.203 45.100 0.093 0.000 0.971 51 G HN 1.231 nan 8.290 nan 0.000 0.559 52 A N -1.229 121.618 122.820 0.045 0.000 1.948 52 A HA 0.124 4.444 4.320 0.000 0.000 0.220 52 A C 2.775 180.370 177.584 0.020 0.000 1.177 52 A CA 3.607 55.662 52.037 0.030 0.000 0.636 52 A CB -0.712 18.309 19.000 0.036 0.000 0.815 52 A HN 1.868 nan 8.150 nan 0.000 0.449 53 V N -0.567 119.365 119.914 0.031 0.000 2.809 53 V HA -0.034 4.086 4.120 0.000 0.000 0.256 53 V C 2.687 178.774 176.094 -0.013 0.000 1.080 53 V CA 1.743 64.055 62.300 0.020 0.000 1.102 53 V CB -0.557 31.290 31.823 0.040 0.000 0.705 53 V HN 0.610 nan 8.190 nan 0.000 0.475 54 A N -0.618 122.181 122.820 -0.035 0.000 1.902 54 A HA -0.265 4.055 4.320 0.000 0.000 0.217 54 A C 2.104 179.634 177.584 -0.090 0.000 1.181 54 A CA 2.042 54.016 52.037 -0.105 0.000 0.623 54 A CB -0.575 18.319 19.000 -0.177 0.000 0.818 54 A HN 0.581 nan 8.150 nan 0.000 0.443 55 Q N -0.028 119.734 119.800 -0.063 0.000 2.119 55 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 55 Q C 1.903 177.889 176.000 -0.023 0.000 0.972 55 Q CA 2.146 57.924 55.803 -0.041 0.000 0.847 55 Q CB -0.331 28.398 28.738 -0.015 0.000 0.903 55 Q HN 0.775 nan 8.270 nan 0.000 0.433 56 E N -0.640 119.552 120.200 -0.014 0.000 2.077 56 E HA -0.167 4.183 4.350 0.000 0.000 0.193 56 E C 1.876 178.468 176.600 -0.013 0.000 0.989 56 E CA 1.066 57.463 56.400 -0.004 0.000 0.800 56 E CB -0.151 29.553 29.700 0.006 0.000 0.746 56 E HN 0.427 nan 8.360 nan 0.000 0.452 57 L N 0.479 121.686 121.223 -0.027 0.000 2.012 57 L HA -0.237 4.103 4.340 0.000 0.000 0.210 57 L C 2.850 179.696 176.870 -0.040 0.000 1.073 57 L CA 1.583 56.400 54.840 -0.039 0.000 0.748 57 L CB -0.457 41.569 42.059 -0.056 0.000 0.891 57 L HN 0.246 nan 8.230 nan 0.000 0.431 58 Q N 0.093 119.866 119.800 -0.045 0.000 2.124 58 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 58 Q C 1.678 177.666 176.000 -0.019 0.000 0.977 58 Q CA 1.760 57.540 55.803 -0.038 0.000 0.850 58 Q CB -0.020 28.691 28.738 -0.045 0.000 0.901 58 Q HN 0.394 nan 8.270 nan 0.000 0.429 59 D N -1.016 119.377 120.400 -0.011 0.000 2.194 59 D HA -0.051 4.589 4.640 0.000 0.000 0.204 59 D C 1.544 177.849 176.300 0.009 0.000 0.964 59 D CA 0.789 54.789 54.000 0.001 0.000 0.846 59 D CB 0.207 41.010 40.800 0.005 0.000 0.962 59 D HN 0.250 nan 8.370 nan 0.000 0.490 60 R N -0.509 119.998 120.500 0.011 0.000 2.257 60 R HA 0.196 4.536 4.340 0.000 0.000 0.195 60 R C 0.592 176.914 176.300 0.036 0.000 0.921 60 R CA 0.041 56.165 56.100 0.040 0.000 1.069 60 R CB -0.366 29.966 30.300 0.053 0.000 1.115 60 R HN 0.091 nan 8.270 nan 0.000 0.571 61 C N 3.474 122.759 119.300 -0.026 0.000 2.499 61 C HA 0.453 4.914 4.460 0.000 0.000 0.386 61 C C 0.539 175.494 174.990 -0.057 0.000 1.293 61 C CA -0.537 58.430 59.018 -0.085 0.000 1.884 61 C CB 0.082 27.763 27.740 -0.099 0.000 2.509 61 C HN 0.206 nan 8.230 nan 0.000 0.566 62 R N 1.859 122.319 120.500 -0.066 0.000 2.836 62 R HA 0.464 4.804 4.340 0.000 0.000 0.269 62 R C -0.584 175.691 176.300 -0.042 0.000 1.010 62 R CA -1.014 55.066 56.100 -0.033 0.000 0.930 62 R CB 0.944 31.245 30.300 0.001 0.000 1.218 62 R HN 0.688 nan 8.270 nan 0.000 0.473 63 L N 2.504 123.712 121.223 -0.025 0.000 2.593 63 L HA -0.173 4.167 4.340 0.000 0.000 0.287 63 L C 0.238 177.098 176.870 -0.017 0.000 1.243 63 L CA 1.494 56.321 54.840 -0.021 0.000 0.890 63 L CB -0.149 41.902 42.059 -0.012 0.000 1.134 63 L HN 0.814 nan 8.230 nan 0.000 0.502 64 N N 0.575 119.264 118.700 -0.018 0.000 2.965 64 N HA -0.187 4.553 4.740 0.000 0.000 0.232 64 N C -0.606 174.898 175.510 -0.011 0.000 0.913 64 N CA 0.854 53.899 53.050 -0.008 0.000 0.981 64 N CB -0.674 37.816 38.487 0.005 0.000 1.077 64 N HN 0.632 nan 8.380 nan 0.000 0.589 65 D N 1.742 122.110 120.400 -0.053 0.000 2.414 65 D HA 0.118 4.758 4.640 0.000 0.000 0.242 65 D C 0.205 176.430 176.300 -0.124 0.000 1.129 65 D CA 0.697 54.625 54.000 -0.121 0.000 0.885 65 D CB 0.507 41.067 40.800 -0.401 0.000 1.198 65 D HN 0.167 nan 8.370 nan 0.000 0.437 66 E N 0.849 121.022 120.200 -0.046 0.000 2.113 66 E HA 0.412 4.762 4.350 0.000 0.000 0.273 66 E C -0.252 176.347 176.600 -0.001 0.000 0.924 66 E CA -0.743 55.657 56.400 -0.000 0.000 0.764 66 E CB 1.564 31.300 29.700 0.061 0.000 1.104 66 E HN 0.260 nan 8.360 nan 0.000 0.406 67 V N -0.204 119.691 119.914 -0.031 0.000 3.164 67 V HA 0.668 4.788 4.120 0.000 0.000 0.313 67 V C -0.515 175.608 176.094 0.049 0.000 1.188 67 V CA -0.874 61.426 62.300 0.001 0.000 1.058 67 V CB 1.944 33.711 31.823 -0.093 0.000 1.110 67 V HN 0.301 nan 8.190 nan 0.000 0.453 68 V N 1.917 121.886 119.914 0.091 0.000 2.495 68 V HA 0.586 4.706 4.120 0.000 0.000 0.298 68 V C -0.415 175.708 176.094 0.048 0.000 1.031 68 V CA -0.358 61.984 62.300 0.070 0.000 0.871 68 V CB 1.306 33.186 31.823 0.096 0.000 0.988 68 V HN 0.764 nan 8.190 nan 0.000 0.432 69 L N 4.030 125.255 121.223 0.004 0.000 2.365 69 L HA 0.668 5.008 4.340 0.000 0.000 0.273 69 L C -0.256 176.604 176.870 -0.016 0.000 1.000 69 L CA -0.381 54.457 54.840 -0.005 0.000 0.819 69 L CB 2.177 44.221 42.059 -0.025 0.000 1.284 69 L HN 0.677 nan 8.230 nan 0.000 0.418 70 E N 1.798 121.997 120.200 -0.003 0.000 2.199 70 E HA 0.726 5.076 4.350 0.000 0.000 0.265 70 E C -0.825 175.772 176.600 -0.004 0.000 0.882 70 E CA -0.420 55.975 56.400 -0.009 0.000 0.759 70 E CB 2.131 31.832 29.700 0.002 0.000 1.148 70 E HN 0.750 nan 8.360 nan 0.000 0.412 71 G N 3.245 112.035 108.800 -0.016 0.000 2.570 71 G HA2 0.372 4.332 3.960 0.000 0.000 0.310 71 G HA3 0.372 4.332 3.960 0.000 0.000 0.310 71 G C -1.374 173.508 174.900 -0.030 0.000 1.266 71 G CA -0.904 44.190 45.100 -0.010 0.000 0.825 71 G HN 0.456 nan 8.290 nan 0.000 0.483 72 R N -0.498 119.978 120.500 -0.040 0.000 2.562 72 R HA 0.542 4.883 4.340 0.000 0.000 0.298 72 R C -0.972 175.296 176.300 -0.054 0.000 0.961 72 R CA -0.748 55.308 56.100 -0.073 0.000 0.881 72 R CB 2.347 32.556 30.300 -0.152 0.000 1.159 72 R HN 0.389 nan 8.270 nan 0.000 0.450 73 L N 2.869 124.062 121.223 -0.051 0.000 2.416 73 L HA 0.298 4.638 4.340 0.000 0.000 0.272 73 L C -0.133 176.718 176.870 -0.031 0.000 1.161 73 L CA 0.611 55.431 54.840 -0.032 0.000 0.845 73 L CB 0.393 42.435 42.059 -0.027 0.000 1.119 73 L HN 0.607 nan 8.230 nan 0.000 0.464 74 R N 5.063 125.557 120.500 -0.011 0.000 2.651 74 R HA 0.664 5.004 4.340 0.000 0.000 0.278 74 R C -1.822 174.483 176.300 0.008 0.000 1.010 74 R CA -0.659 55.438 56.100 -0.006 0.000 0.896 74 R CB 1.264 31.569 30.300 0.008 0.000 1.211 74 R HN 0.721 nan 8.270 nan 0.000 0.456 75 I N 4.213 124.786 120.570 0.005 0.000 2.439 75 I HA 0.280 4.450 4.170 0.000 0.000 0.283 75 I C -0.868 175.256 176.117 0.012 0.000 1.023 75 I CA -0.857 60.450 61.300 0.011 0.000 1.100 75 I CB 1.844 39.849 38.000 0.007 0.000 1.238 75 I HN 0.726 nan 8.210 nan 0.000 0.445 76 N N 4.324 123.035 118.700 0.019 0.000 2.404 76 N HA 0.867 5.607 4.740 0.000 0.000 0.297 76 N C -0.556 174.964 175.510 0.018 0.000 1.163 76 N CA -0.703 52.359 53.050 0.020 0.000 0.864 76 N CB 1.796 40.302 38.487 0.032 0.000 1.247 76 N HN 0.571 nan 8.380 nan 0.000 0.510 87 K N 0.938 121.343 120.400 0.009 0.000 2.249 87 K HA 0.710 5.030 4.320 0.000 0.000 0.280 87 K C 0.004 176.612 176.600 0.013 0.000 1.033 87 K CA 0.343 56.637 56.287 0.011 0.000 0.946 87 K CB 1.117 33.623 32.500 0.010 0.000 1.005 87 K HN 0.657 nan 8.250 nan 0.000 0.469 88 Q N 1.624 121.434 119.800 0.017 0.000 2.292 88 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 88 Q C -0.957 175.058 176.000 0.025 0.000 1.024 88 Q CA -0.530 55.285 55.803 0.020 0.000 0.768 88 Q CB 1.739 30.489 28.738 0.020 0.000 1.250 88 Q HN 0.737 nan 8.270 nan 0.000 0.447 89 T N 3.331 117.903 114.554 0.031 0.000 2.897 89 T HA 0.301 4.652 4.350 0.000 0.000 0.294 89 T C -0.612 174.113 174.700 0.041 0.000 1.004 89 T CA -0.216 61.907 62.100 0.037 0.000 1.106 89 T CB 0.982 69.880 68.868 0.050 0.000 0.949 89 T HN 0.599 nan 8.240 nan 0.000 0.520 90 E N 1.909 122.131 120.200 0.038 0.000 2.343 90 E HA 0.453 4.803 4.350 0.000 0.000 0.278 90 E C -1.915 174.704 176.600 0.031 0.000 0.910 90 E CA -0.857 55.567 56.400 0.039 0.000 0.757 90 E CB 1.715 31.442 29.700 0.046 0.000 1.218 90 E HN 0.371 nan 8.360 nan 0.000 0.435 91 L N 3.283 124.522 121.223 0.027 0.000 2.280 91 L HA 0.436 4.776 4.340 0.000 0.000 0.287 91 L C -0.890 176.000 176.870 0.032 0.000 1.023 91 L CA 0.013 54.860 54.840 0.012 0.000 0.819 91 L CB 1.560 43.613 42.059 -0.010 0.000 1.212 91 L HN 0.484 nan 8.230 nan 0.000 0.420 92 T N 4.858 119.439 114.554 0.046 0.000 2.723 92 T HA 0.333 4.683 4.350 0.000 0.000 0.297 92 T C 0.099 174.842 174.700 0.073 0.000 0.925 92 T CA -0.325 61.835 62.100 0.099 0.000 1.030 92 T CB 0.488 69.427 68.868 0.118 0.000 0.905 92 T HN 0.366 nan 8.240 nan 0.000 0.502 93 V N 4.666 124.625 119.914 0.075 0.000 2.637 93 V HA 0.101 4.221 4.120 0.000 0.000 0.296 93 V C 1.351 177.487 176.094 0.070 0.000 1.046 93 V CA 0.261 62.592 62.300 0.052 0.000 1.066 93 V CB 1.014 32.855 31.823 0.029 0.000 0.968 93 V HN 0.976 nan 8.190 nan 0.000 0.483 94 T N 4.340 118.924 114.554 0.050 0.000 3.045 94 T HA 0.240 4.590 4.350 0.000 0.000 0.239 94 T C 0.659 175.387 174.700 0.047 0.000 1.008 94 T CA 0.432 62.564 62.100 0.055 0.000 1.143 94 T CB 0.200 69.094 68.868 0.043 0.000 0.894 94 T HN 0.570 nan 8.240 nan 0.000 0.451 95 R N -0.059 120.464 120.500 0.038 0.000 2.774 95 R HA 0.758 5.098 4.340 0.000 0.000 0.272 95 R C -1.901 174.425 176.300 0.043 0.000 1.000 95 R CA -0.655 55.469 56.100 0.041 0.000 0.906 95 R CB 2.928 33.254 30.300 0.042 0.000 1.227 95 R HN 0.086 nan 8.270 nan 0.000 0.468 96 V N 1.072 121.019 119.914 0.055 0.000 2.841 96 V HA 0.471 4.591 4.120 0.000 0.000 0.310 96 V C -1.808 174.355 176.094 0.115 0.000 1.090 96 V CA -0.558 61.780 62.300 0.063 0.000 0.930 96 V CB 2.043 33.881 31.823 0.025 0.000 1.014 96 V HN 0.880 nan 8.190 nan 0.000 0.425 97 H N 4.512 123.601 119.070 0.031 0.000 2.609 97 H HA 0.613 5.169 4.556 0.000 0.000 0.344 97 H C -0.884 174.509 175.328 0.110 0.000 1.040 97 H CA -0.145 55.937 56.048 0.057 0.000 1.216 97 H CB 1.414 31.200 29.762 0.039 0.000 1.529 97 H HN 0.939 nan 8.280 nan 0.000 0.519 98 H N 0.000 118.776 119.070 -0.490 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 55.861 56.048 -0.311 0.000 1.023 98 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496