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 1lri_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAcTASQQTA AYKTLVSILS DASFNQcSTD SGYSMLTAKA LPTTAQYKLM DATA SEQUENCE cASTAcNTMI KKIVTLNPPN cDLTVPTSGL VLNVYSYANG FSNKcSSL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.022 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.871 68.868 0.006 0.000 0.612 2 A N 0.478 123.309 122.820 0.018 0.000 2.401 2 A HA 0.561 4.903 4.320 0.038 0.000 0.259 2 A C 0.863 178.449 177.584 0.002 0.000 1.103 2 A CA -0.596 51.451 52.037 0.017 0.000 0.789 2 A CB -0.581 18.429 19.000 0.016 0.000 1.035 2 A HN 1.122 nan 8.150 nan 0.000 0.491 3 c N 2.403 121.001 118.600 -0.002 0.000 2.657 3 c HA 0.399 4.991 4.570 0.038 0.000 0.420 3 c C 1.715 175.786 174.090 -0.032 0.000 1.323 3 c CA 0.196 56.509 56.329 -0.027 0.000 1.894 3 c CB -0.818 41.664 42.510 -0.047 0.000 2.681 3 c HN 0.975 nan 8.230 nan 0.000 0.613 4 T N 0.561 115.091 114.554 -0.040 0.000 2.754 4 T HA 0.433 4.805 4.350 0.038 0.000 0.286 4 T C 1.145 175.813 174.700 -0.054 0.000 0.997 4 T CA -0.037 62.041 62.100 -0.037 0.000 0.982 4 T CB 0.842 69.690 68.868 -0.033 0.000 1.027 4 T HN 0.798 nan 8.240 nan 0.000 0.529 5 A N 0.786 123.580 122.820 -0.043 0.000 1.933 5 A HA -0.002 4.340 4.320 0.038 0.000 0.218 5 A C 2.600 180.140 177.584 -0.074 0.000 1.175 5 A CA 1.843 53.849 52.037 -0.052 0.000 0.628 5 A CB -1.402 17.582 19.000 -0.027 0.000 0.814 5 A HN 0.817 nan 8.150 nan 0.000 0.444 6 S N -0.335 115.330 115.700 -0.059 0.000 2.383 6 S HA -0.169 4.323 4.470 0.038 0.000 0.227 6 S C 2.051 176.599 174.600 -0.087 0.000 1.026 6 S CA 1.392 59.555 58.200 -0.062 0.000 0.981 6 S CB -0.279 62.896 63.200 -0.042 0.000 0.818 6 S HN 0.709 nan 8.310 nan 0.000 0.472 7 Q N 0.937 120.681 119.800 -0.092 0.000 2.079 7 Q HA -0.168 4.195 4.340 0.038 0.000 0.200 7 Q C 2.430 178.324 176.000 -0.177 0.000 0.974 7 Q CA 1.278 57.017 55.803 -0.106 0.000 0.840 7 Q CB -0.190 28.498 28.738 -0.085 0.000 0.898 7 Q HN 0.629 nan 8.270 nan 0.000 0.430 8 Q N 0.160 119.818 119.800 -0.236 0.000 2.050 8 Q HA -0.165 4.198 4.340 0.038 0.000 0.202 8 Q C 1.712 177.291 176.000 -0.701 0.000 0.980 8 Q CA 1.833 57.348 55.803 -0.480 0.000 0.840 8 Q CB 0.001 28.513 28.738 -0.377 0.000 0.898 8 Q HN 0.257 nan 8.270 nan 0.000 0.424 9 T N 0.867 115.200 114.554 -0.368 0.000 2.746 9 T HA -0.096 4.277 4.350 0.038 0.000 0.267 9 T C 1.828 176.445 174.700 -0.138 0.000 1.039 9 T CA 1.315 63.291 62.100 -0.207 0.000 1.142 9 T CB -0.404 68.421 68.868 -0.072 0.000 0.866 9 T HN 0.499 nan 8.240 nan 0.000 0.444 10 A N 1.403 124.148 122.820 -0.125 0.000 1.902 10 A HA 0.152 4.495 4.320 0.038 0.000 0.217 10 A C 2.634 180.182 177.584 -0.060 0.000 1.181 10 A CA 1.820 53.817 52.037 -0.068 0.000 0.623 10 A CB -1.067 17.898 19.000 -0.059 0.000 0.818 10 A HN 0.504 nan 8.150 nan 0.000 0.443 11 A N -1.104 121.643 122.820 -0.122 0.000 1.902 11 A HA -0.076 4.267 4.320 0.038 0.000 0.217 11 A C 2.070 179.689 177.584 0.057 0.000 1.181 11 A CA 1.621 53.622 52.037 -0.060 0.000 0.623 11 A CB -0.792 18.147 19.000 -0.101 0.000 0.818 11 A HN 0.555 nan 8.150 nan 0.000 0.443 12 Y N 0.235 120.532 120.300 -0.006 0.000 2.224 12 Y HA -0.101 4.466 4.550 0.029 0.000 0.289 12 Y C 2.234 178.121 175.900 -0.022 0.000 1.146 12 Y CA 1.170 59.261 58.100 -0.015 0.000 1.182 12 Y CB -0.582 37.869 38.460 -0.015 0.000 0.983 12 Y HN 0.313 nan 8.280 nan 0.000 0.524 13 K N -0.992 119.487 120.400 0.132 0.000 2.288 13 K HA -0.041 4.301 4.320 0.038 0.000 0.201 13 K C 1.780 178.401 176.600 0.036 0.000 1.048 13 K CA 1.375 57.702 56.287 0.066 0.000 0.956 13 K CB -0.065 32.461 32.500 0.042 0.000 0.746 13 K HN 0.230 nan 8.250 nan 0.000 0.461 14 T N 1.195 115.771 114.554 0.037 0.000 2.901 14 T HA 0.074 4.447 4.350 0.038 0.000 0.252 14 T C 1.695 176.406 174.700 0.017 0.000 1.035 14 T CA 0.509 62.622 62.100 0.022 0.000 1.142 14 T CB 0.067 68.948 68.868 0.021 0.000 0.869 14 T HN 0.056 nan 8.240 nan 0.000 0.442 15 L N 1.381 122.625 121.223 0.034 0.000 2.376 15 L HA 0.077 4.440 4.340 0.038 0.000 0.219 15 L C 2.494 179.340 176.870 -0.041 0.000 1.133 15 L CA 0.255 55.103 54.840 0.013 0.000 0.816 15 L CB -0.393 41.697 42.059 0.052 0.000 0.933 15 L HN 0.133 nan 8.230 nan 0.000 0.449 16 V N -0.143 119.750 119.914 -0.034 0.000 2.568 16 V HA -0.279 3.864 4.120 0.038 0.000 0.253 16 V C 2.555 178.580 176.094 -0.114 0.000 1.072 16 V CA 2.142 64.391 62.300 -0.085 0.000 1.084 16 V CB -0.161 31.630 31.823 -0.053 0.000 0.676 16 V HN 0.719 nan 8.190 nan 0.000 0.469 17 S N 0.011 115.665 115.700 -0.076 0.000 2.419 17 S HA -0.135 4.357 4.470 0.038 0.000 0.233 17 S C 1.879 176.413 174.600 -0.110 0.000 1.016 17 S CA 1.625 59.781 58.200 -0.074 0.000 0.974 17 S CB -0.580 62.596 63.200 -0.040 0.000 0.786 17 S HN 0.589 nan 8.310 nan 0.000 0.492 18 I N 0.895 121.375 120.570 -0.151 0.000 2.493 18 I HA -0.053 4.140 4.170 0.038 0.000 0.254 18 I C 1.764 177.648 176.117 -0.388 0.000 1.160 18 I CA 0.762 61.945 61.300 -0.196 0.000 1.445 18 I CB -0.950 36.945 38.000 -0.175 0.000 1.086 18 I HN 0.317 nan 8.210 nan 0.000 0.433 19 L N 0.879 121.800 121.223 -0.504 0.000 2.275 19 L HA -0.123 4.240 4.340 0.038 0.000 0.215 19 L C 2.476 179.197 176.870 -0.249 0.000 1.119 19 L CA 1.563 56.011 54.840 -0.652 0.000 0.790 19 L CB -1.212 40.575 42.059 -0.452 0.000 0.919 19 L HN 0.309 nan 8.230 nan 0.000 0.443 20 S N -3.089 112.526 115.700 -0.141 0.000 2.556 20 S HA 0.131 4.624 4.470 0.038 0.000 0.216 20 S C 0.394 174.991 174.600 -0.006 0.000 0.970 20 S CA -0.593 57.578 58.200 -0.049 0.000 0.912 20 S CB -0.159 63.015 63.200 -0.043 0.000 0.790 20 S HN 0.219 nan 8.310 nan 0.000 0.504 21 D N 2.224 122.625 120.400 0.002 0.000 2.304 21 D HA 0.522 5.185 4.640 0.038 0.000 0.250 21 D C 1.222 177.577 176.300 0.092 0.000 1.107 21 D CA 0.119 54.145 54.000 0.043 0.000 0.885 21 D CB 1.467 42.294 40.800 0.046 0.000 1.192 21 D HN 0.198 nan 8.370 nan 0.000 0.436 22 A N 2.258 125.117 122.820 0.065 0.000 1.978 22 A HA -0.215 4.128 4.320 0.038 0.000 0.220 22 A C 2.067 179.697 177.584 0.076 0.000 1.170 22 A CA 2.090 54.166 52.037 0.064 0.000 0.636 22 A CB -0.544 18.479 19.000 0.040 0.000 0.810 22 A HN 0.579 nan 8.150 nan 0.000 0.448 23 S N -1.229 114.519 115.700 0.080 0.000 2.402 23 S HA -0.161 4.331 4.470 0.038 0.000 0.229 23 S C 1.779 176.432 174.600 0.089 0.000 1.021 23 S CA 1.279 59.520 58.200 0.068 0.000 0.974 23 S CB -0.734 62.499 63.200 0.055 0.000 0.800 23 S HN 0.568 nan 8.310 nan 0.000 0.484 24 F N 3.440 123.382 119.950 -0.015 0.000 2.102 24 F HA -0.031 4.516 4.527 0.033 0.000 0.298 24 F C 1.814 177.605 175.800 -0.015 0.000 1.105 24 F CA 1.777 59.766 58.000 -0.018 0.000 1.239 24 F CB -0.744 38.244 39.000 -0.020 0.000 0.991 24 F HN 0.172 nan 8.300 nan 0.000 0.474 25 N N -0.247 118.507 118.700 0.090 0.000 2.142 25 N HA -0.199 4.563 4.740 0.038 0.000 0.186 25 N C 1.714 177.178 175.510 -0.076 0.000 1.023 25 N CA 1.185 54.223 53.050 -0.020 0.000 0.852 25 N CB -0.335 38.204 38.487 0.086 0.000 0.998 25 N HN 0.295 nan 8.380 nan 0.000 0.424 26 Q N 0.512 120.293 119.800 -0.032 0.000 2.119 26 Q HA -0.062 4.300 4.340 0.038 0.000 0.201 26 Q C 2.085 178.051 176.000 -0.056 0.000 0.972 26 Q CA 1.092 56.876 55.803 -0.030 0.000 0.847 26 Q CB -0.664 28.072 28.738 -0.003 0.000 0.903 26 Q HN 0.486 nan 8.270 nan 0.000 0.433 27 c N -0.838 117.710 118.600 -0.087 0.000 2.429 27 c HA -0.073 4.520 4.570 0.038 0.000 0.277 27 c C 2.887 176.911 174.090 -0.111 0.000 1.262 27 c CA 1.399 57.674 56.329 -0.090 0.000 1.733 27 c CB -1.221 41.221 42.510 -0.113 0.000 2.010 27 c HN 0.683 nan 8.230 nan 0.000 0.483 28 S N -0.440 115.137 115.700 -0.204 0.000 2.368 28 S HA -0.156 4.337 4.470 0.038 0.000 0.225 28 S C 1.906 176.449 174.600 -0.094 0.000 1.030 28 S CA 2.374 60.468 58.200 -0.176 0.000 0.999 28 S CB -0.552 62.474 63.200 -0.290 0.000 0.844 28 S HN 0.789 nan 8.310 nan 0.000 0.459 29 T N 1.825 116.330 114.554 -0.082 0.000 2.788 29 T HA -0.085 4.287 4.350 0.038 0.000 0.268 29 T C 1.307 175.991 174.700 -0.026 0.000 1.044 29 T CA 1.540 63.613 62.100 -0.046 0.000 1.139 29 T CB -0.537 68.310 68.868 -0.035 0.000 0.867 29 T HN 0.425 nan 8.240 nan 0.000 0.454 30 D N 0.992 121.379 120.400 -0.022 0.000 2.219 30 D HA -0.029 4.634 4.640 0.038 0.000 0.205 30 D C 2.279 178.581 176.300 0.002 0.000 0.970 30 D CA 1.260 55.257 54.000 -0.005 0.000 0.851 30 D CB -0.116 40.686 40.800 0.003 0.000 0.943 30 D HN 0.561 nan 8.370 nan 0.000 0.488 31 S N -2.090 113.611 115.700 0.002 0.000 2.549 31 S HA 0.330 4.822 4.470 0.038 0.000 0.225 31 S C 1.759 176.374 174.600 0.026 0.000 1.039 31 S CA 0.508 58.717 58.200 0.016 0.000 0.942 31 S CB 0.967 64.181 63.200 0.024 0.000 0.881 31 S HN 0.205 nan 8.310 nan 0.000 0.503 32 G N 0.872 109.680 108.800 0.014 0.000 2.155 32 G HA2 -0.323 3.659 3.960 0.038 0.000 0.257 32 G HA3 -0.323 3.659 3.960 0.038 0.000 0.257 32 G C -0.227 174.701 174.900 0.048 0.000 0.983 32 G CA 0.535 45.643 45.100 0.014 0.000 0.676 32 G HN 0.731 nan 8.290 nan 0.000 0.528 33 Y N 1.853 122.095 120.300 -0.098 0.000 2.367 33 Y HA 0.594 5.160 4.550 0.025 0.000 0.342 33 Y C 0.311 176.134 175.900 -0.129 0.000 0.979 33 Y CA -0.941 57.090 58.100 -0.114 0.000 1.161 33 Y CB 1.329 39.705 38.460 -0.139 0.000 1.155 33 Y HN 0.056 nan 8.280 nan 0.000 0.503 34 S N 8.133 123.544 115.700 -0.482 0.000 2.642 34 S HA 0.157 4.650 4.470 0.038 0.000 0.309 34 S C 1.226 175.485 174.600 -0.567 0.000 1.125 34 S CA -0.468 57.488 58.200 -0.408 0.000 1.055 34 S CB 0.083 63.135 63.200 -0.246 0.000 1.157 34 S HN 0.922 nan 8.310 nan 0.000 0.513 35 M N 2.019 121.310 119.600 -0.515 0.000 2.108 35 M HA -0.091 4.411 4.480 0.038 0.000 0.261 35 M C 1.364 177.558 176.300 -0.176 0.000 1.066 35 M CA 1.739 56.802 55.300 -0.394 0.000 1.107 35 M CB -0.339 32.164 32.600 -0.161 0.000 1.356 35 M HN 0.563 nan 8.290 nan 0.000 0.406 36 L N -0.771 120.412 121.223 -0.066 0.000 2.492 36 L HA -0.042 4.321 4.340 0.038 0.000 0.223 36 L C 2.035 178.861 176.870 -0.074 0.000 1.132 36 L CA 1.004 55.833 54.840 -0.018 0.000 0.850 36 L CB -0.621 41.462 42.059 0.040 0.000 0.966 36 L HN 0.447 nan 8.230 nan 0.000 0.454 37 T N -4.220 110.257 114.554 -0.127 0.000 3.040 37 T HA 0.356 4.729 4.350 0.038 0.000 0.266 37 T C 0.782 175.403 174.700 -0.132 0.000 1.005 37 T CA 0.043 62.076 62.100 -0.111 0.000 0.906 37 T CB 0.246 69.057 68.868 -0.095 0.000 1.082 37 T HN 0.098 nan 8.240 nan 0.000 0.531 38 A N 1.582 124.271 122.820 -0.217 0.000 2.488 38 A HA 0.445 4.788 4.320 0.038 0.000 0.249 38 A C 0.907 178.449 177.584 -0.071 0.000 1.083 38 A CA -0.274 51.639 52.037 -0.205 0.000 0.768 38 A CB 0.204 18.921 19.000 -0.472 0.000 1.017 38 A HN 0.430 nan 8.150 nan 0.000 0.496 39 K N 0.717 121.102 120.400 -0.024 0.000 2.372 39 K HA 0.415 4.758 4.320 0.038 0.000 0.200 39 K C 0.174 176.791 176.600 0.027 0.000 1.022 39 K CA 0.762 57.050 56.287 0.001 0.000 1.125 39 K CB 0.538 33.036 32.500 -0.003 0.000 0.855 39 K HN 0.807 nan 8.250 nan 0.000 0.524 40 A N 0.282 123.139 122.820 0.061 0.000 2.594 40 A HA 0.504 4.846 4.320 0.038 0.000 0.291 40 A C -0.974 176.691 177.584 0.136 0.000 1.105 40 A CA -0.835 51.248 52.037 0.078 0.000 0.694 40 A CB 0.773 19.815 19.000 0.070 0.000 1.291 40 A HN 0.081 nan 8.150 nan 0.000 0.410 41 L N 1.149 122.411 121.223 0.064 0.000 2.482 41 L HA 0.212 4.575 4.340 0.038 0.000 0.273 41 L C -1.869 174.909 176.870 -0.153 0.000 1.228 41 L CA -1.258 53.575 54.840 -0.011 0.000 0.827 41 L CB 0.044 42.120 42.059 0.028 0.000 1.099 41 L HN 0.449 nan 8.230 nan 0.000 0.494 42 P HA 0.022 nan 4.420 nan 0.000 0.267 42 P C -0.432 176.670 177.300 -0.329 0.000 1.200 42 P CA -0.292 62.301 63.100 -0.845 0.000 0.772 42 P CB 0.330 31.099 31.700 -1.551 0.000 0.855 43 T N -1.331 113.119 114.554 -0.173 0.000 2.726 43 T HA 0.076 4.448 4.350 0.038 0.000 0.294 43 T C 1.287 176.024 174.700 0.061 0.000 1.013 43 T CA -0.076 62.016 62.100 -0.013 0.000 0.996 43 T CB -0.291 68.577 68.868 0.001 0.000 1.016 43 T HN 0.281 nan 8.240 nan 0.000 0.529 44 T N 1.185 115.804 114.554 0.109 0.000 2.720 44 T HA -0.070 4.303 4.350 0.038 0.000 0.268 44 T C 2.393 177.145 174.700 0.087 0.000 1.037 44 T CA 1.465 63.643 62.100 0.131 0.000 1.144 44 T CB -0.909 68.000 68.868 0.068 0.000 0.864 44 T HN 0.792 nan 8.240 nan 0.000 0.444 45 A N 1.309 124.155 122.820 0.042 0.000 1.902 45 A HA -0.184 4.159 4.320 0.038 0.000 0.217 45 A C 2.287 179.878 177.584 0.012 0.000 1.181 45 A CA 1.610 53.662 52.037 0.025 0.000 0.623 45 A CB -0.635 18.375 19.000 0.015 0.000 0.818 45 A HN 0.557 nan 8.150 nan 0.000 0.443 46 Q N -1.911 117.871 119.800 -0.030 0.000 2.079 46 Q HA -0.162 4.200 4.340 0.038 0.000 0.200 46 Q C 1.904 177.844 176.000 -0.100 0.000 0.974 46 Q CA 1.590 57.337 55.803 -0.095 0.000 0.840 46 Q CB -0.299 28.314 28.738 -0.209 0.000 0.898 46 Q HN 0.793 nan 8.270 nan 0.000 0.430 47 Y N 1.222 121.481 120.300 -0.068 0.000 2.224 47 Y HA -0.210 4.358 4.550 0.030 0.000 0.289 47 Y C 2.058 177.933 175.900 -0.042 0.000 1.146 47 Y CA 1.232 59.300 58.100 -0.054 0.000 1.182 47 Y CB -0.008 38.408 38.460 -0.074 0.000 0.983 47 Y HN -0.004 nan 8.280 nan 0.000 0.524 48 K N -0.219 120.251 120.400 0.118 0.000 2.063 48 K HA -0.174 4.168 4.320 0.038 0.000 0.208 48 K C 1.964 178.595 176.600 0.050 0.000 1.048 48 K CA 1.538 57.859 56.287 0.057 0.000 0.928 48 K CB -0.393 32.127 32.500 0.033 0.000 0.713 48 K HN 0.294 nan 8.250 nan 0.000 0.442 49 L N 0.241 121.491 121.223 0.046 0.000 2.072 49 L HA -0.121 4.242 4.340 0.038 0.000 0.205 49 L C 2.500 179.411 176.870 0.068 0.000 1.079 49 L CA 1.070 55.935 54.840 0.041 0.000 0.752 49 L CB -0.308 41.765 42.059 0.024 0.000 0.906 49 L HN 0.210 nan 8.230 nan 0.000 0.436 50 M N -1.124 118.532 119.600 0.094 0.000 2.117 50 M HA -0.237 4.266 4.480 0.038 0.000 0.262 50 M C 2.474 178.947 176.300 0.288 0.000 1.065 50 M CA 1.535 56.944 55.300 0.181 0.000 1.114 50 M CB -0.630 32.104 32.600 0.224 0.000 1.361 50 M HN 0.363 nan 8.290 nan 0.000 0.408 51 c N 0.166 118.890 118.600 0.207 0.000 2.435 51 c HA -0.029 4.564 4.570 0.038 0.000 0.279 51 c C 2.877 177.022 174.090 0.090 0.000 1.321 51 c CA 0.992 57.377 56.329 0.094 0.000 1.752 51 c CB -1.278 41.183 42.510 -0.082 0.000 1.959 51 c HN 0.626 nan 8.230 nan 0.000 0.500 52 A N -0.487 122.377 122.820 0.073 0.000 2.208 52 A HA 0.104 4.446 4.320 0.038 0.000 0.209 52 A C 1.311 178.932 177.584 0.062 0.000 1.161 52 A CA 0.708 52.776 52.037 0.052 0.000 0.782 52 A CB -0.217 18.804 19.000 0.035 0.000 0.816 52 A HN 0.463 nan 8.150 nan 0.000 0.477 53 S N -0.445 115.306 115.700 0.086 0.000 2.465 53 S HA 0.292 4.785 4.470 0.038 0.000 0.279 53 S C 1.225 175.870 174.600 0.076 0.000 1.201 53 S CA 0.077 58.319 58.200 0.070 0.000 1.053 53 S CB 0.593 63.832 63.200 0.065 0.000 0.953 53 S HN 0.384 nan 8.310 nan 0.000 0.488 54 T N 5.197 119.783 114.554 0.053 0.000 2.720 54 T HA -0.114 4.259 4.350 0.038 0.000 0.268 54 T C 2.111 176.836 174.700 0.043 0.000 1.037 54 T CA 1.709 63.839 62.100 0.049 0.000 1.144 54 T CB -0.532 68.357 68.868 0.035 0.000 0.864 54 T HN 0.802 nan 8.240 nan 0.000 0.444 55 A N 0.652 123.491 122.820 0.032 0.000 1.883 55 A HA -0.150 4.192 4.320 0.038 0.000 0.217 55 A C 2.717 180.307 177.584 0.010 0.000 1.186 55 A CA 1.703 53.752 52.037 0.021 0.000 0.624 55 A CB -1.326 17.680 19.000 0.010 0.000 0.822 55 A HN 0.647 nan 8.150 nan 0.000 0.444 56 c N -0.269 118.339 118.600 0.013 0.000 2.425 56 c HA -0.077 4.516 4.570 0.038 0.000 0.277 56 c C 2.663 176.713 174.090 -0.066 0.000 1.280 56 c CA 0.981 57.290 56.329 -0.034 0.000 1.744 56 c CB -1.516 41.008 42.510 0.022 0.000 1.989 56 c HN 0.621 nan 8.230 nan 0.000 0.491 57 N N 0.651 119.381 118.700 0.050 0.000 2.188 57 N HA -0.108 4.654 4.740 0.038 0.000 0.184 57 N C 1.727 177.250 175.510 0.022 0.000 1.018 57 N CA 1.645 54.741 53.050 0.077 0.000 0.858 57 N CB -0.457 38.114 38.487 0.141 0.000 0.989 57 N HN 0.507 nan 8.380 nan 0.000 0.426 58 T N 1.900 116.467 114.554 0.021 0.000 2.746 58 T HA -0.106 4.266 4.350 0.038 0.000 0.267 58 T C 1.939 176.642 174.700 0.006 0.000 1.039 58 T CA 0.849 62.960 62.100 0.018 0.000 1.142 58 T CB -0.083 68.800 68.868 0.024 0.000 0.866 58 T HN 0.244 nan 8.240 nan 0.000 0.444 59 M N 0.605 120.202 119.600 -0.004 0.000 2.086 59 M HA -0.094 4.409 4.480 0.038 0.000 0.261 59 M C 1.929 178.211 176.300 -0.031 0.000 1.067 59 M CA 1.680 56.985 55.300 0.007 0.000 1.116 59 M CB -0.236 32.377 32.600 0.021 0.000 1.348 59 M HN 0.127 nan 8.290 nan 0.000 0.407 60 I N 0.732 121.233 120.570 -0.115 0.000 2.226 60 I HA -0.306 3.887 4.170 0.038 0.000 0.245 60 I C 2.479 178.567 176.117 -0.048 0.000 1.100 60 I CA 1.433 62.646 61.300 -0.144 0.000 1.374 60 I CB -1.433 36.379 38.000 -0.314 0.000 1.057 60 I HN 0.457 nan 8.210 nan 0.000 0.413 61 K N 1.845 122.233 120.400 -0.019 0.000 2.103 61 K HA -0.213 4.130 4.320 0.038 0.000 0.207 61 K C 1.987 178.591 176.600 0.006 0.000 1.048 61 K CA 1.509 57.798 56.287 0.004 0.000 0.930 61 K CB -0.021 32.489 32.500 0.017 0.000 0.716 61 K HN 0.282 nan 8.250 nan 0.000 0.444 62 K N 0.407 120.811 120.400 0.007 0.000 2.057 62 K HA -0.060 4.283 4.320 0.038 0.000 0.206 62 K C 2.259 178.867 176.600 0.015 0.000 1.050 62 K CA 1.451 57.746 56.287 0.013 0.000 0.935 62 K CB -0.135 32.375 32.500 0.017 0.000 0.715 62 K HN 0.165 nan 8.250 nan 0.000 0.439 63 I N 0.593 121.171 120.570 0.013 0.000 2.226 63 I HA -0.285 3.908 4.170 0.038 0.000 0.245 63 I C 2.159 178.292 176.117 0.026 0.000 1.100 63 I CA 1.046 62.359 61.300 0.023 0.000 1.374 63 I CB -0.293 37.721 38.000 0.024 0.000 1.057 63 I HN -0.063 nan 8.210 nan 0.000 0.413 64 V N 0.061 119.979 119.914 0.007 0.000 2.392 64 V HA -0.326 3.816 4.120 0.038 0.000 0.249 64 V C 2.526 178.637 176.094 0.029 0.000 1.059 64 V CA 2.506 64.806 62.300 -0.001 0.000 1.051 64 V CB -0.832 30.974 31.823 -0.027 0.000 0.658 64 V HN 0.496 nan 8.190 nan 0.000 0.455 65 T N -0.561 114.008 114.554 0.026 0.000 2.915 65 T HA -0.045 4.327 4.350 0.038 0.000 0.269 65 T C 1.555 176.279 174.700 0.039 0.000 1.071 65 T CA 1.023 63.141 62.100 0.031 0.000 1.132 65 T CB -0.241 68.640 68.868 0.022 0.000 0.878 65 T HN 0.394 nan 8.240 nan 0.000 0.479 66 L N 1.057 122.305 121.223 0.041 0.000 2.552 66 L HA 0.160 4.523 4.340 0.038 0.000 0.227 66 L C 0.876 177.783 176.870 0.062 0.000 1.146 66 L CA 0.068 54.934 54.840 0.042 0.000 0.858 66 L CB -0.640 41.439 42.059 0.034 0.000 0.969 66 L HN 0.346 nan 8.230 nan 0.000 0.451 67 N N 0.201 118.957 118.700 0.094 0.000 2.671 67 N HA -0.119 4.643 4.740 0.038 0.000 0.261 67 N C -2.232 173.356 175.510 0.131 0.000 1.053 67 N CA -0.077 53.058 53.050 0.141 0.000 0.732 67 N CB -0.421 38.124 38.487 0.097 0.000 0.887 67 N HN 0.142 nan 8.380 nan 0.000 0.546 68 P HA 0.236 nan 4.420 nan 0.000 0.272 68 P C -2.568 174.797 177.300 0.108 0.000 1.230 68 P CA -0.901 62.277 63.100 0.130 0.000 0.788 68 P CB 0.062 31.855 31.700 0.156 0.000 0.949 69 P HA 0.023 nan 4.420 nan 0.000 0.272 69 P C -0.193 177.071 177.300 -0.061 0.000 1.223 69 P CA -0.088 62.979 63.100 -0.055 0.000 0.784 69 P CB 0.331 32.000 31.700 -0.052 0.000 0.923 70 N N 1.753 120.330 118.700 -0.205 0.000 3.034 70 N HA 0.220 4.983 4.740 0.038 0.000 0.265 70 N C -0.917 174.561 175.510 -0.053 0.000 1.166 70 N CA -0.332 52.596 53.050 -0.203 0.000 1.081 70 N CB -1.218 36.974 38.487 -0.491 0.000 1.378 70 N HN 0.462 nan 8.380 nan 0.000 0.520 71 c N -0.369 118.244 118.600 0.022 0.000 3.312 71 c HA 0.472 5.064 4.570 0.038 0.000 0.332 71 c C -1.012 173.118 174.090 0.066 0.000 1.340 71 c CA -1.274 55.073 56.329 0.030 0.000 1.265 71 c CB 0.763 43.270 42.510 -0.006 0.000 1.563 71 c HN 0.323 nan 8.230 nan 0.000 0.471 72 D N 1.824 122.263 120.400 0.065 0.000 2.338 72 D HA 0.442 5.104 4.640 0.038 0.000 0.255 72 D C -0.333 176.000 176.300 0.056 0.000 1.237 72 D CA 0.463 54.510 54.000 0.077 0.000 0.883 72 D CB 1.144 41.988 40.800 0.073 0.000 1.087 72 D HN 0.601 nan 8.370 nan 0.000 0.485 73 L N 2.580 123.844 121.223 0.069 0.000 2.307 73 L HA 0.302 4.665 4.340 0.038 0.000 0.282 73 L C 0.026 176.953 176.870 0.095 0.000 1.051 73 L CA -0.211 54.669 54.840 0.068 0.000 0.804 73 L CB 1.610 43.720 42.059 0.085 0.000 1.197 73 L HN 0.144 nan 8.230 nan 0.000 0.431 74 T N 4.252 118.877 114.554 0.119 0.000 2.794 74 T HA 0.315 4.687 4.350 0.038 0.000 0.296 74 T C -0.165 174.646 174.700 0.184 0.000 0.949 74 T CA -0.352 61.825 62.100 0.130 0.000 1.101 74 T CB 0.649 69.589 68.868 0.119 0.000 0.905 74 T HN 0.372 nan 8.240 nan 0.000 0.516 75 V N 8.287 128.261 119.914 0.100 0.000 2.439 75 V HA 0.123 4.266 4.120 0.038 0.000 0.271 75 V C -1.043 175.038 176.094 -0.021 0.000 1.040 75 V CA -1.337 60.991 62.300 0.047 0.000 1.002 75 V CB 0.919 32.756 31.823 0.022 0.000 1.000 75 V HN 0.744 nan 8.190 nan 0.000 0.477 76 P HA -0.076 nan 4.420 nan 0.000 0.223 76 P C 1.373 178.614 177.300 -0.099 0.000 1.151 76 P CA 1.114 64.135 63.100 -0.133 0.000 0.787 76 P CB 0.063 31.579 31.700 -0.308 0.000 0.788 77 T N -3.753 110.739 114.554 -0.103 0.000 3.113 77 T HA 0.061 4.434 4.350 0.038 0.000 0.256 77 T C 1.579 176.247 174.700 -0.053 0.000 1.131 77 T CA 1.087 63.141 62.100 -0.076 0.000 1.074 77 T CB -0.534 68.288 68.868 -0.077 0.000 0.944 77 T HN 0.251 nan 8.240 nan 0.000 0.516 78 S N -0.779 114.895 115.700 -0.043 0.000 2.784 78 S HA 0.522 5.014 4.470 0.038 0.000 0.266 78 S C 1.860 176.449 174.600 -0.018 0.000 1.079 78 S CA 0.511 58.690 58.200 -0.035 0.000 0.989 78 S CB -0.058 63.117 63.200 -0.042 0.000 0.926 78 S HN 1.121 nan 8.310 nan 0.000 0.497 79 G N 1.374 110.169 108.800 -0.008 0.000 2.176 79 G HA2 -0.226 3.757 3.960 0.038 0.000 0.253 79 G HA3 -0.226 3.757 3.960 0.038 0.000 0.253 79 G C -0.052 174.856 174.900 0.013 0.000 0.979 79 G CA 0.153 45.257 45.100 0.007 0.000 0.641 79 G HN 0.813 nan 8.290 nan 0.000 0.530 80 L N 1.471 122.699 121.223 0.008 0.000 2.525 80 L HA 0.523 4.886 4.340 0.038 0.000 0.278 80 L C 0.399 177.282 176.870 0.022 0.000 1.218 80 L CA 0.162 55.009 54.840 0.012 0.000 0.878 80 L CB 1.130 43.194 42.059 0.007 0.000 1.127 80 L HN 0.154 nan 8.230 nan 0.000 0.492 81 V N 6.945 126.871 119.914 0.020 0.000 2.448 81 V HA 0.604 4.747 4.120 0.038 0.000 0.295 81 V C -0.175 175.926 176.094 0.011 0.000 1.025 81 V CA -0.507 61.812 62.300 0.032 0.000 0.859 81 V CB 1.251 33.097 31.823 0.040 0.000 0.988 81 V HN 0.824 nan 8.190 nan 0.000 0.431 82 L N 1.974 123.208 121.223 0.019 0.000 2.582 82 L HA 0.704 5.066 4.340 0.038 0.000 0.257 82 L C -0.991 175.942 176.870 0.106 0.000 0.974 82 L CA -0.799 54.038 54.840 -0.006 0.000 0.851 82 L CB 2.424 44.337 42.059 -0.244 0.000 1.424 82 L HN 0.427 nan 8.230 nan 0.000 0.412 83 N N 1.572 120.419 118.700 0.244 0.000 2.482 83 N HA 0.206 4.969 4.740 0.038 0.000 0.242 83 N C 0.639 176.353 175.510 0.341 0.000 1.100 83 N CA -0.118 53.099 53.050 0.278 0.000 0.946 83 N CB 1.360 40.018 38.487 0.284 0.000 1.227 83 N HN 0.646 nan 8.380 nan 0.000 0.508 84 V N 4.139 124.193 119.914 0.233 0.000 2.407 84 V HA -0.248 3.895 4.120 0.038 0.000 0.248 84 V C 1.764 178.003 176.094 0.241 0.000 1.055 84 V CA 1.485 63.914 62.300 0.216 0.000 1.049 84 V CB -1.102 30.813 31.823 0.154 0.000 0.662 84 V HN 0.699 nan 8.190 nan 0.000 0.455 85 Y N 0.999 121.370 120.300 0.119 0.000 2.097 85 Y HA -0.303 4.267 4.550 0.032 0.000 0.282 85 Y C 2.938 178.896 175.900 0.098 0.000 1.152 85 Y CA 2.226 60.380 58.100 0.090 0.000 1.136 85 Y CB -0.425 38.071 38.460 0.061 0.000 0.975 85 Y HN 0.214 nan 8.280 nan 0.000 0.498 86 S N -0.963 114.880 115.700 0.238 0.000 2.355 86 S HA -0.221 4.272 4.470 0.038 0.000 0.222 86 S C 1.883 176.471 174.600 -0.019 0.000 1.031 86 S CA 1.564 59.806 58.200 0.070 0.000 0.993 86 S CB -0.758 62.495 63.200 0.087 0.000 0.859 86 S HN 0.620 nan 8.310 nan 0.000 0.453 87 Y N 1.442 121.782 120.300 0.067 0.000 2.242 87 Y HA 0.085 4.661 4.550 0.044 0.000 0.291 87 Y C 2.692 178.645 175.900 0.088 0.000 1.137 87 Y CA 0.893 59.048 58.100 0.092 0.000 1.181 87 Y CB -0.546 37.990 38.460 0.125 0.000 0.989 87 Y HN 0.379 nan 8.280 nan 0.000 0.527 88 A N 0.298 123.224 122.820 0.176 0.000 1.873 88 A HA -0.187 4.155 4.320 0.038 0.000 0.215 88 A C 2.041 179.645 177.584 0.033 0.000 1.186 88 A CA 1.747 53.832 52.037 0.080 0.000 0.616 88 A CB -0.652 18.360 19.000 0.021 0.000 0.823 88 A HN 0.426 nan 8.150 nan 0.000 0.442 89 N N -0.096 118.548 118.700 -0.093 0.000 2.381 89 N HA -0.100 4.663 4.740 0.038 0.000 0.182 89 N C 1.573 177.057 175.510 -0.044 0.000 1.025 89 N CA 1.192 54.163 53.050 -0.133 0.000 0.888 89 N CB -0.227 38.055 38.487 -0.342 0.000 0.965 89 N HN 0.505 nan 8.380 nan 0.000 0.438 90 G N -0.900 107.893 108.800 -0.013 0.000 3.042 90 G HA2 -0.084 3.899 3.960 0.038 0.000 0.212 90 G HA3 -0.084 3.899 3.960 0.038 0.000 0.212 90 G C 1.110 176.043 174.900 0.055 0.000 1.166 90 G CA -0.409 44.681 45.100 -0.017 0.000 0.767 90 G HN 0.173 nan 8.290 nan 0.000 0.546 91 F N 2.298 122.240 119.950 -0.013 0.000 2.134 91 F HA -0.138 4.408 4.527 0.033 0.000 0.299 91 F C 2.826 178.617 175.800 -0.015 0.000 1.097 91 F CA 1.721 59.732 58.000 0.019 0.000 1.264 91 F CB -0.242 38.796 39.000 0.064 0.000 1.001 91 F HN 0.224 nan 8.300 nan 0.000 0.479 92 S N 0.499 116.230 115.700 0.051 0.000 2.374 92 S HA -0.266 4.226 4.470 0.038 0.000 0.227 92 S C 2.023 176.543 174.600 -0.133 0.000 1.037 92 S CA 1.899 60.068 58.200 -0.051 0.000 1.024 92 S CB -0.681 62.539 63.200 0.034 0.000 0.861 92 S HN 0.542 nan 8.310 nan 0.000 0.456 93 N N 1.509 120.146 118.700 -0.105 0.000 2.142 93 N HA -0.060 4.703 4.740 0.038 0.000 0.186 93 N C 1.736 177.138 175.510 -0.179 0.000 1.023 93 N CA 1.441 54.419 53.050 -0.120 0.000 0.852 93 N CB -0.554 37.876 38.487 -0.094 0.000 0.998 93 N HN 0.499 nan 8.380 nan 0.000 0.424 94 K N 1.246 121.502 120.400 -0.240 0.000 2.032 94 K HA 0.005 4.348 4.320 0.038 0.000 0.209 94 K C 1.992 178.364 176.600 -0.380 0.000 1.048 94 K CA 1.232 57.315 56.287 -0.340 0.000 0.927 94 K CB -0.650 31.585 32.500 -0.442 0.000 0.712 94 K HN 0.131 nan 8.250 nan 0.000 0.441 95 c N 0.373 118.704 118.600 -0.447 0.000 2.435 95 c HA 0.028 4.620 4.570 0.038 0.000 0.279 95 c C 2.519 176.477 174.090 -0.220 0.000 1.321 95 c CA 1.060 57.161 56.329 -0.380 0.000 1.752 95 c CB -0.944 41.288 42.510 -0.462 0.000 1.959 95 c HN 0.499 nan 8.230 nan 0.000 0.500 96 S N 1.172 116.763 115.700 -0.182 0.000 2.453 96 S HA -0.109 4.383 4.470 0.038 0.000 0.231 96 S C 1.968 176.500 174.600 -0.113 0.000 1.005 96 S CA 1.365 59.493 58.200 -0.121 0.000 0.949 96 S CB -0.290 62.853 63.200 -0.096 0.000 0.774 96 S HN 0.863 nan 8.310 nan 0.000 0.510 97 S N 0.794 116.412 115.700 -0.138 0.000 2.528 97 S HA 0.239 4.732 4.470 0.038 0.000 0.219 97 S C 0.704 175.238 174.600 -0.110 0.000 0.985 97 S CA -0.294 57.835 58.200 -0.118 0.000 0.914 97 S CB -0.419 62.700 63.200 -0.134 0.000 0.776 97 S HN 0.293 nan 8.310 nan 0.000 0.526 98 L N 0.000 121.149 121.223 -0.123 0.000 2.949 98 L HA 0.000 4.363 4.340 0.038 0.000 0.249 98 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 98 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502