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 1lkt_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANVVVSNPRP IFTESRSFKA VANGKIYIGQ IDTDPVNPAN QIPVYIENED DATA SEQUENCE GSHVQITQPL IINAAGKIVY NGQLVKIVTV QGHSMAIYDA NGSQVDYIAN DATA SEQUENCE VLKY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 N N 0.592 119.293 118.700 0.002 0.000 2.257 7 N HA 0.007 nan 4.740 nan 0.000 0.200 7 N C -0.845 174.666 175.510 0.002 0.000 1.163 7 N CA 0.123 53.174 53.050 0.002 0.000 0.891 7 N CB 0.892 39.380 38.487 0.002 0.000 1.067 7 N HN -0.042 8.339 8.380 0.002 0.000 0.497 8 V N 2.419 122.335 119.914 0.003 0.000 2.389 8 V HA 0.006 nan 4.120 nan 0.000 0.264 8 V C -0.798 175.298 176.094 0.003 0.000 1.049 8 V CA -0.405 61.897 62.300 0.003 0.000 0.932 8 V CB -0.805 31.020 31.823 0.003 0.000 1.011 8 V HN -0.606 7.585 8.190 0.002 0.000 0.475 9 V N 8.898 128.814 119.914 0.003 0.000 2.432 9 V HA 0.310 nan 4.120 nan 0.000 0.275 9 V C -0.613 175.483 176.094 0.004 0.000 1.043 9 V CA -0.304 61.998 62.300 0.003 0.000 0.925 9 V CB 1.022 32.846 31.823 0.003 0.000 0.985 9 V HN 0.126 8.318 8.190 0.004 0.000 0.466 10 V N 6.873 126.790 119.914 0.004 0.000 2.555 10 V HA 0.365 nan 4.120 nan 0.000 0.286 10 V C -0.910 175.186 176.094 0.004 0.000 1.044 10 V CA 0.170 62.472 62.300 0.004 0.000 1.026 10 V CB 0.005 31.831 31.823 0.004 0.000 0.981 10 V HN 0.344 8.536 8.190 0.003 0.000 0.480 11 S N 4.915 120.617 115.700 0.004 0.000 2.688 11 S HA 0.187 nan 4.470 nan 0.000 0.275 11 S C -1.877 172.725 174.600 0.004 0.000 1.175 11 S CA -0.906 57.296 58.200 0.004 0.000 0.818 11 S CB 1.463 64.665 63.200 0.003 0.000 1.157 11 S HN 0.232 8.545 8.310 0.005 0.000 0.482 12 N N 0.568 119.269 118.700 0.002 0.000 2.420 12 N HA 0.232 nan 4.740 nan 0.000 0.249 12 N C -1.517 173.993 175.510 -0.001 0.000 1.033 12 N CA -1.913 51.138 53.050 0.002 0.000 0.944 12 N CB 0.611 39.098 38.487 -0.000 0.000 1.113 12 N HN 0.425 8.806 8.380 0.001 0.000 0.502 13 P HA 0.045 nan 4.420 nan 0.000 0.230 13 P C -1.109 176.195 177.300 0.007 0.000 1.168 13 P CA 0.413 63.516 63.100 0.006 0.000 0.793 13 P CB 0.606 32.313 31.700 0.012 0.000 0.851 14 R N 1.728 122.232 120.500 0.007 0.000 2.316 14 R HA 0.173 nan 4.340 nan 0.000 0.314 14 R C -1.676 174.616 176.300 -0.013 0.000 1.069 14 R CA -1.392 54.716 56.100 0.014 0.000 0.959 14 R CB -0.501 29.813 30.300 0.023 0.000 0.987 14 R HN 0.122 8.396 8.270 0.007 0.000 0.446 15 P HA 0.073 nan 4.420 nan 0.000 0.271 15 P C -1.882 175.302 177.300 -0.193 0.000 1.216 15 P CA -0.280 62.728 63.100 -0.152 0.000 0.776 15 P CB 0.926 32.529 31.700 -0.162 0.000 0.881 16 I N 0.908 121.280 120.570 -0.331 0.000 2.465 16 I HA 0.408 nan 4.170 nan 0.000 0.291 16 I C -1.503 174.350 176.117 -0.440 0.000 1.014 16 I CA -1.492 59.676 61.300 -0.221 0.000 1.093 16 I CB 2.537 40.475 38.000 -0.103 0.000 1.267 16 I HN -0.205 7.790 8.210 -0.360 0.000 0.431 17 F N 7.345 127.281 119.950 -0.023 0.000 2.388 17 F HA 0.357 nan 4.527 nan 0.000 0.358 17 F C -1.076 174.702 175.800 -0.037 0.000 1.122 17 F CA -1.352 56.633 58.000 -0.025 0.000 1.056 17 F CB 1.211 40.198 39.000 -0.022 0.000 1.155 17 F HN 0.759 9.078 8.300 0.235 0.122 0.461 18 T N -0.545 114.051 114.554 0.069 0.000 2.940 18 T HA 0.506 nan 4.350 nan 0.000 0.288 18 T C -0.651 174.079 174.700 0.051 0.000 1.045 18 T CA -2.796 59.318 62.100 0.023 0.000 1.018 18 T CB 2.288 71.142 68.868 -0.023 0.000 1.151 18 T HN 0.123 8.383 8.240 0.034 0.000 0.529 19 E N 2.507 122.726 120.200 0.031 0.000 2.410 19 E HA 0.038 nan 4.350 nan 0.000 0.255 19 E C 0.634 177.267 176.600 0.054 0.000 1.194 19 E CA 0.241 56.665 56.400 0.040 0.000 0.955 19 E CB 0.616 30.336 29.700 0.033 0.000 0.988 19 E HN 0.118 8.479 8.360 0.002 0.000 0.461 20 S N 0.315 116.042 115.700 0.045 0.000 2.492 20 S HA 0.082 nan 4.470 nan 0.000 0.218 20 S C 0.738 175.368 174.600 0.050 0.000 1.016 20 S CA 1.293 59.521 58.200 0.048 0.000 0.916 20 S CB 0.437 63.658 63.200 0.034 0.000 0.791 20 S HN 0.375 8.706 8.310 0.035 0.000 0.513 21 R N -0.424 120.104 120.500 0.047 0.000 2.397 21 R HA 0.146 nan 4.340 nan 0.000 0.241 21 R C -1.321 175.014 176.300 0.059 0.000 0.914 21 R CA 0.027 56.155 56.100 0.046 0.000 1.071 21 R CB 0.685 31.006 30.300 0.034 0.000 1.116 21 R HN 0.369 8.665 8.270 0.043 0.000 0.524 22 S N -2.506 113.240 115.700 0.077 0.000 2.550 22 S HA 0.201 nan 4.470 nan 0.000 0.270 22 S C -1.542 173.156 174.600 0.163 0.000 1.145 22 S CA -1.656 56.607 58.200 0.105 0.000 0.852 22 S CB 2.828 66.072 63.200 0.074 0.000 1.119 22 S HN -0.895 7.459 8.310 0.073 0.000 0.465 23 F N 3.156 123.113 119.950 0.011 0.000 2.567 23 F HA 0.208 nan 4.527 nan 0.000 0.352 23 F C -1.364 174.444 175.800 0.013 0.000 1.229 23 F CA -0.440 57.566 58.000 0.010 0.000 1.228 23 F CB -0.736 38.269 39.000 0.007 0.000 1.568 23 F HN 0.264 8.735 8.300 0.286 0.000 0.634 24 K N 4.897 125.194 120.400 -0.172 0.000 2.495 24 K HA 0.271 nan 4.320 nan 0.000 0.268 24 K C -2.353 174.138 176.600 -0.183 0.000 1.008 24 K CA -2.312 53.855 56.287 -0.199 0.000 0.882 24 K CB 4.538 36.998 32.500 -0.067 0.000 1.443 24 K HN -0.542 7.640 8.250 -0.069 0.027 0.447 25 A N -0.709 122.025 122.820 -0.144 0.000 2.304 25 A HA 0.557 nan 4.320 nan 0.000 0.301 25 A C 0.547 178.119 177.584 -0.020 0.000 1.132 25 A CA -0.871 51.119 52.037 -0.078 0.000 0.819 25 A CB 0.956 19.914 19.000 -0.070 0.000 1.094 25 A HN 0.245 8.310 8.150 -0.141 0.000 0.492 26 V N 2.593 122.523 119.914 0.027 0.000 1.935 26 V HA -0.103 nan 4.120 nan 0.000 0.262 26 V C -0.666 175.438 176.094 0.017 0.000 1.726 26 V CA -0.969 61.351 62.300 0.033 0.000 1.656 26 V CB -2.638 29.222 31.823 0.061 0.000 1.532 26 V HN 0.461 8.687 8.190 0.060 0.000 0.509 27 A N 2.641 125.462 122.820 0.003 0.000 2.561 27 A HA -0.227 nan 4.320 nan 0.000 0.251 27 A C -0.581 177.000 177.584 -0.004 0.000 1.062 27 A CA 1.088 53.123 52.037 -0.003 0.000 0.761 27 A CB -0.162 18.832 19.000 -0.010 0.000 0.986 27 A HN 0.081 8.154 8.150 -0.004 0.075 0.510 28 N N -0.849 117.844 118.700 -0.011 0.000 2.741 28 N HA -0.507 nan 4.740 nan 0.000 0.250 28 N C -0.459 175.041 175.510 -0.016 0.000 1.115 28 N CA 1.152 54.192 53.050 -0.017 0.000 0.724 28 N CB -1.004 37.476 38.487 -0.012 0.000 1.090 28 N HN 0.225 8.598 8.380 -0.012 0.000 0.558 29 G N -3.225 105.563 108.800 -0.020 0.000 2.543 29 G HA2 0.384 nan 3.960 nan 0.000 0.290 29 G HA3 0.384 nan 3.960 nan 0.000 0.290 29 G C -1.919 172.944 174.900 -0.061 0.000 1.310 29 G CA -0.521 44.572 45.100 -0.011 0.000 1.025 29 G HN -0.356 7.894 8.290 -0.022 0.026 0.502 30 K N -2.042 118.330 120.400 -0.046 0.000 2.422 30 K HA 0.825 nan 4.320 nan 0.000 0.251 30 K C -1.366 175.112 176.600 -0.203 0.000 0.933 30 K CA -1.147 55.032 56.287 -0.180 0.000 0.798 30 K CB 4.427 36.792 32.500 -0.225 0.000 1.238 30 K HN 0.652 8.818 8.250 0.046 0.111 0.428 31 I N 1.535 121.878 120.570 -0.379 0.000 2.465 31 I HA 0.651 nan 4.170 nan 0.000 0.291 31 I C -1.359 174.534 176.117 -0.374 0.000 1.014 31 I CA -1.145 59.983 61.300 -0.285 0.000 1.093 31 I CB 2.822 40.605 38.000 -0.362 0.000 1.267 31 I HN 0.480 8.434 8.210 -0.426 0.000 0.431 32 Y N 5.797 126.108 120.300 0.017 0.000 2.352 32 Y HA 0.298 nan 4.550 nan 0.000 0.339 32 Y C -1.374 174.526 175.900 -0.001 0.000 0.992 32 Y CA -1.424 56.680 58.100 0.007 0.000 1.100 32 Y CB 2.745 41.233 38.460 0.048 0.000 1.192 32 Y HN 0.747 9.193 8.280 0.277 0.000 0.458 33 I N 2.443 123.063 120.570 0.083 0.000 2.362 33 I HA 0.485 nan 4.170 nan 0.000 0.289 33 I C -0.661 175.485 176.117 0.048 0.000 0.994 33 I CA -1.891 59.400 61.300 -0.016 0.000 1.158 33 I CB 1.095 38.968 38.000 -0.210 0.000 1.315 33 I HN 0.523 8.902 8.210 0.062 -0.131 0.451 34 G N 4.429 113.292 108.800 0.104 0.000 2.975 34 G HA2 0.547 nan 3.960 nan 0.000 0.291 34 G HA3 0.547 nan 3.960 nan 0.000 0.291 34 G C -1.491 173.484 174.900 0.124 0.000 1.334 34 G CA -0.571 44.591 45.100 0.104 0.000 0.843 34 G HN 0.396 8.771 8.290 0.142 0.000 0.548 35 Q N -0.271 119.588 119.800 0.099 0.000 2.364 35 Q HA -0.086 nan 4.340 nan 0.000 0.267 35 Q C 0.557 176.617 176.000 0.101 0.000 0.999 35 Q CA -0.313 55.544 55.803 0.090 0.000 0.886 35 Q CB 0.522 29.300 28.738 0.067 0.000 1.243 35 Q HN 0.258 8.482 8.270 0.085 0.096 0.415 36 I N 3.716 124.335 120.570 0.082 0.000 2.845 36 I HA -0.492 nan 4.170 nan 0.000 0.296 36 I C 0.129 176.297 176.117 0.084 0.000 1.216 36 I CA 2.258 63.598 61.300 0.065 0.000 1.438 36 I CB -0.142 37.879 38.000 0.035 0.000 1.342 36 I HN 0.318 8.572 8.210 0.074 0.000 0.577 37 D N 2.246 122.714 120.400 0.113 0.000 2.870 37 D HA -0.389 nan 4.640 nan 0.000 0.228 37 D C -1.094 175.301 176.300 0.158 0.000 1.147 37 D CA 1.248 55.339 54.000 0.151 0.000 0.757 37 D CB -1.167 39.693 40.800 0.099 0.000 1.091 37 D HN 0.142 8.570 8.370 0.096 0.000 0.429 38 T N -6.522 108.149 114.554 0.194 0.000 2.838 38 T HA 0.242 nan 4.350 nan 0.000 0.292 38 T C -2.296 172.516 174.700 0.187 0.000 1.113 38 T CA -2.147 60.036 62.100 0.138 0.000 1.008 38 T CB 3.682 72.605 68.868 0.091 0.000 1.259 38 T HN -0.619 7.758 8.240 0.228 0.000 0.520 39 D N -0.089 120.357 120.400 0.077 0.000 2.365 39 D HA 0.453 nan 4.640 nan 0.000 0.237 39 D C -0.045 176.295 176.300 0.066 0.000 1.190 39 D CA -3.033 50.996 54.000 0.048 0.000 0.867 39 D CB 0.693 41.461 40.800 -0.054 0.000 1.050 39 D HN 0.095 8.487 8.370 0.036 0.000 0.491 40 P HA -0.065 nan 4.420 nan 0.000 0.230 40 P C -0.405 176.867 177.300 -0.046 0.000 1.158 40 P CA 0.753 63.920 63.100 0.111 0.000 0.769 40 P CB 0.139 31.972 31.700 0.222 0.000 0.807 41 V N -3.180 116.581 119.914 -0.255 0.000 2.626 41 V HA -0.254 nan 4.120 nan 0.000 0.252 41 V C 0.440 176.301 176.094 -0.387 0.000 1.067 41 V CA 1.284 63.146 62.300 -0.730 0.000 1.081 41 V CB -0.853 30.509 31.823 -0.769 0.000 0.686 41 V HN -0.743 7.517 8.190 -0.128 -0.147 0.468 42 N N 0.680 119.266 118.700 -0.190 0.000 2.411 42 N HA 0.238 nan 4.740 nan 0.000 0.259 42 N C -0.718 174.755 175.510 -0.063 0.000 1.103 42 N CA -2.764 50.219 53.050 -0.112 0.000 0.954 42 N CB 1.144 39.589 38.487 -0.070 0.000 1.085 42 N HN -0.669 7.494 8.380 -0.145 0.130 0.485 43 P HA -0.220 nan 4.420 nan 0.000 0.217 43 P C 0.527 177.822 177.300 -0.009 0.000 1.148 43 P CA 2.469 65.559 63.100 -0.016 0.000 0.828 43 P CB 0.184 31.875 31.700 -0.016 0.000 0.783 44 A N -2.809 120.003 122.820 -0.014 0.000 2.076 44 A HA -0.208 nan 4.320 nan 0.000 0.220 44 A C 1.339 178.925 177.584 0.004 0.000 1.160 44 A CA 2.453 54.487 52.037 -0.006 0.000 0.653 44 A CB -0.714 18.281 19.000 -0.009 0.000 0.801 44 A HN -0.048 8.361 8.150 -0.023 -0.273 0.455 45 N N -4.693 114.011 118.700 0.007 0.000 2.282 45 N HA 0.186 nan 4.740 nan 0.000 0.185 45 N C -1.000 174.532 175.510 0.036 0.000 1.099 45 N CA -0.042 53.023 53.050 0.025 0.000 0.878 45 N CB 0.892 39.398 38.487 0.032 0.000 0.993 45 N HN -0.014 8.185 8.380 -0.003 0.179 0.481 46 Q N -0.492 119.325 119.800 0.028 0.000 2.373 46 Q HA 0.032 nan 4.340 nan 0.000 0.255 46 Q C -0.501 175.505 176.000 0.010 0.000 0.980 46 Q CA 0.659 56.480 55.803 0.030 0.000 0.882 46 Q CB 0.832 29.588 28.738 0.031 0.000 1.249 46 Q HN -0.573 7.584 8.270 0.017 0.123 0.438 47 I N -2.586 117.984 120.570 -0.001 0.000 2.863 47 I HA 0.475 nan 4.170 nan 0.000 0.311 47 I C -2.172 173.900 176.117 -0.076 0.000 1.026 47 I CA -3.772 57.520 61.300 -0.013 0.000 1.077 47 I CB -0.040 37.973 38.000 0.021 0.000 1.262 47 I HN -0.285 7.923 8.210 -0.003 0.000 0.461 48 P HA 0.100 nan 4.420 nan 0.000 0.271 48 P C -1.640 175.427 177.300 -0.389 0.000 1.218 48 P CA -0.078 62.853 63.100 -0.282 0.000 0.780 48 P CB 0.363 31.899 31.700 -0.274 0.000 0.901 49 V N -5.113 114.472 119.914 -0.549 0.000 2.735 49 V HA 0.822 nan 4.120 nan 0.000 0.310 49 V C -1.445 174.286 176.094 -0.606 0.000 1.061 49 V CA -2.224 59.825 62.300 -0.419 0.000 0.913 49 V CB 2.097 33.769 31.823 -0.252 0.000 1.005 49 V HN 0.093 7.954 8.190 -0.548 0.000 0.428 50 Y N 1.654 121.911 120.300 -0.072 0.000 2.499 50 Y HA 0.647 nan 4.550 nan 0.000 0.347 50 Y C -0.767 175.129 175.900 -0.007 0.000 0.987 50 Y CA -2.347 55.730 58.100 -0.039 0.000 1.044 50 Y CB 4.198 42.657 38.460 -0.002 0.000 1.245 50 Y HN 0.647 8.972 8.280 0.075 0.000 0.461 51 I N 1.406 122.047 120.570 0.118 0.000 2.395 51 I HA 0.109 nan 4.170 nan 0.000 0.289 51 I C -1.222 174.964 176.117 0.114 0.000 1.023 51 I CA -0.125 61.205 61.300 0.050 0.000 1.350 51 I CB 1.321 39.283 38.000 -0.063 0.000 1.409 51 I HN 0.788 8.937 8.210 0.086 0.113 0.507 52 E N 8.455 128.706 120.200 0.084 0.000 2.055 52 E HA 0.203 nan 4.350 nan 0.000 0.274 52 E C -0.866 175.683 176.600 -0.085 0.000 0.949 52 E CA -1.508 54.851 56.400 -0.068 0.000 0.775 52 E CB 0.996 30.689 29.700 -0.012 0.000 1.097 52 E HN 0.284 8.694 8.360 0.083 0.000 0.404 53 N N 7.402 126.030 118.700 -0.119 0.000 2.399 53 N HA -0.092 nan 4.740 nan 0.000 0.250 53 N C 1.167 176.633 175.510 -0.074 0.000 1.272 53 N CA 0.469 53.479 53.050 -0.068 0.000 0.928 53 N CB 0.650 39.105 38.487 -0.055 0.000 1.158 53 N HN 0.533 8.806 8.380 -0.177 0.000 0.463 54 E N 1.667 121.843 120.200 -0.040 0.000 2.130 54 E HA -0.366 nan 4.350 nan 0.000 0.196 54 E C 0.395 176.968 176.600 -0.045 0.000 0.998 54 E CA 3.047 59.427 56.400 -0.033 0.000 0.806 54 E CB -0.152 29.538 29.700 -0.017 0.000 0.738 54 E HN 0.401 8.746 8.360 -0.025 0.000 0.459 55 D N -3.312 117.058 120.400 -0.049 0.000 2.228 55 D HA -0.218 nan 4.640 nan 0.000 0.203 55 D C 0.861 177.116 176.300 -0.075 0.000 0.988 55 D CA 0.681 54.650 54.000 -0.051 0.000 0.864 55 D CB 0.288 41.060 40.800 -0.046 0.000 0.928 55 D HN -0.061 8.263 8.370 -0.044 0.020 0.469 56 G N -0.877 107.850 108.800 -0.122 0.000 2.201 56 G HA2 -0.333 nan 3.960 nan 0.000 0.212 56 G HA3 -0.333 nan 3.960 nan 0.000 0.212 56 G C -0.610 174.113 174.900 -0.295 0.000 0.994 56 G CA -0.207 44.791 45.100 -0.170 0.000 0.644 56 G HN 0.136 8.171 8.290 -0.129 0.178 0.508 57 S N -0.296 115.262 115.700 -0.236 0.000 2.614 57 S HA 0.096 nan 4.470 nan 0.000 0.265 57 S C -1.758 172.625 174.600 -0.363 0.000 1.303 57 S CA -0.399 57.669 58.200 -0.219 0.000 1.000 57 S CB 1.400 64.549 63.200 -0.085 0.000 0.935 57 S HN -0.514 7.721 8.310 -0.161 -0.022 0.551 58 H N -0.158 118.893 119.070 -0.031 0.000 2.609 58 H HA 0.404 nan 4.556 nan 0.000 0.344 58 H C -1.514 173.845 175.328 0.051 0.000 1.040 58 H CA -0.408 55.632 56.048 -0.013 0.000 1.216 58 H CB 2.237 31.916 29.762 -0.139 0.000 1.529 58 H HN 0.141 8.434 8.280 0.022 0.000 0.519 59 V N 5.785 125.817 119.914 0.197 0.000 2.407 59 V HA 0.354 nan 4.120 nan 0.000 0.291 59 V C -2.089 174.083 176.094 0.129 0.000 1.018 59 V CA -2.407 59.977 62.300 0.140 0.000 0.842 59 V CB 2.773 34.621 31.823 0.042 0.000 0.996 59 V HN 0.609 8.901 8.190 0.171 0.000 0.426 60 Q N 9.122 129.021 119.800 0.166 0.000 2.330 60 Q HA 0.227 nan 4.340 nan 0.000 0.279 60 Q C -0.939 174.952 176.000 -0.181 0.000 1.024 60 Q CA 0.812 56.550 55.803 -0.109 0.000 0.900 60 Q CB 0.633 29.273 28.738 -0.163 0.000 1.221 60 Q HN 0.381 8.789 8.270 0.230 0.000 0.396 61 I N -0.744 119.659 120.570 -0.280 0.000 3.067 61 I HA 0.403 nan 4.170 nan 0.000 0.312 61 I C -1.650 174.348 176.117 -0.198 0.000 1.073 61 I CA -2.563 58.566 61.300 -0.286 0.000 1.016 61 I CB 3.122 40.797 38.000 -0.542 0.000 1.227 61 I HN -0.094 7.913 8.210 -0.339 0.000 0.456 62 T N 0.926 115.417 114.554 -0.106 0.000 2.899 62 T HA 0.035 nan 4.350 nan 0.000 0.284 62 T C -0.535 174.122 174.700 -0.072 0.000 1.004 62 T CA -0.386 61.675 62.100 -0.066 0.000 1.043 62 T CB 0.514 69.377 68.868 -0.008 0.000 1.013 62 T HN 0.176 8.379 8.240 -0.062 0.000 0.518 63 Q N 2.025 121.786 119.800 -0.066 0.000 2.241 63 Q HA 0.465 nan 4.340 nan 0.000 0.262 63 Q C -1.501 174.451 176.000 -0.080 0.000 1.014 63 Q CA -2.490 53.258 55.803 -0.092 0.000 0.885 63 Q CB 0.963 29.669 28.738 -0.052 0.000 1.311 63 Q HN 0.170 8.412 8.270 -0.047 0.000 0.461 64 P HA 0.335 nan 4.420 nan 0.000 0.277 64 P C -1.629 175.493 177.300 -0.298 0.000 1.271 64 P CA -0.436 62.372 63.100 -0.488 0.000 0.795 64 P CB 1.109 32.186 31.700 -1.038 0.000 1.101 65 L N -1.292 119.745 121.223 -0.309 0.000 2.375 65 L HA 0.203 nan 4.340 nan 0.000 0.271 65 L C 0.108 176.857 176.870 -0.202 0.000 1.107 65 L CA -0.491 54.230 54.840 -0.199 0.000 0.806 65 L CB 0.705 42.640 42.059 -0.207 0.000 1.146 65 L HN 0.323 8.213 8.230 -0.391 0.105 0.447 66 I N 0.846 121.348 120.570 -0.112 0.000 2.385 66 I HA 0.377 nan 4.170 nan 0.000 0.294 66 I C -1.127 174.934 176.117 -0.094 0.000 0.988 66 I CA -2.252 58.988 61.300 -0.100 0.000 1.265 66 I CB 0.344 38.311 38.000 -0.055 0.000 1.388 66 I HN 0.395 8.575 8.210 -0.050 0.000 0.480 67 I N 5.204 125.716 120.570 -0.096 0.000 2.378 67 I HA 0.251 nan 4.170 nan 0.000 0.291 67 I C -1.122 174.982 176.117 -0.022 0.000 0.992 67 I CA -1.341 59.922 61.300 -0.062 0.000 1.154 67 I CB 1.123 39.073 38.000 -0.083 0.000 1.315 67 I HN -0.007 8.145 8.210 -0.097 0.000 0.448 68 N N 7.912 126.612 118.700 0.001 0.000 2.328 68 N HA 0.034 nan 4.740 nan 0.000 0.277 68 N C 1.010 176.521 175.510 0.001 0.000 1.286 68 N CA -0.061 52.988 53.050 -0.002 0.000 0.949 68 N CB 0.813 39.301 38.487 0.001 0.000 1.136 68 N HN 0.530 8.813 8.380 0.015 0.106 0.550 69 A N -2.809 120.008 122.820 -0.006 0.000 2.070 69 A HA -0.142 nan 4.320 nan 0.000 0.220 69 A C 0.052 177.627 177.584 -0.014 0.000 1.159 69 A CA 2.603 54.633 52.037 -0.011 0.000 0.656 69 A CB -0.802 18.191 19.000 -0.013 0.000 0.800 69 A HN 0.486 8.631 8.150 -0.008 0.000 0.453 70 A N -4.633 118.185 122.820 -0.005 0.000 2.275 70 A HA -0.017 nan 4.320 nan 0.000 0.212 70 A C 0.475 178.062 177.584 0.005 0.000 1.201 70 A CA -0.238 51.793 52.037 -0.009 0.000 0.843 70 A CB -0.506 18.494 19.000 -0.000 0.000 0.873 70 A HN -0.402 7.713 8.150 0.002 0.036 0.492 71 G N -2.946 105.873 108.800 0.031 0.000 2.160 71 G HA2 -0.380 nan 3.960 nan 0.000 0.244 71 G HA3 -0.380 nan 3.960 nan 0.000 0.244 71 G C -1.601 173.405 174.900 0.177 0.000 1.022 71 G CA 0.224 45.379 45.100 0.092 0.000 0.741 71 G HN -0.272 7.839 8.290 0.021 0.192 0.508 72 K N -1.808 118.665 120.400 0.122 0.000 2.259 72 K HA 0.531 nan 4.320 nan 0.000 0.252 72 K C -0.854 175.813 176.600 0.111 0.000 0.936 72 K CA -2.131 54.242 56.287 0.144 0.000 0.810 72 K CB 2.201 34.749 32.500 0.080 0.000 1.143 72 K HN -0.574 7.692 8.250 0.073 0.028 0.427 73 I N 3.312 123.963 120.570 0.134 0.000 2.598 73 I HA 0.121 nan 4.170 nan 0.000 0.284 73 I C -1.360 174.792 176.117 0.059 0.000 1.140 73 I CA 1.356 62.689 61.300 0.055 0.000 1.420 73 I CB -0.314 37.716 38.000 0.050 0.000 1.387 73 I HN 0.544 8.883 8.210 0.215 0.000 0.553 74 V N 7.627 127.569 119.914 0.046 0.000 2.876 74 V HA 0.650 nan 4.120 nan 0.000 0.312 74 V C -2.771 173.392 176.094 0.116 0.000 1.085 74 V CA -2.257 60.080 62.300 0.063 0.000 0.945 74 V CB 4.077 35.914 31.823 0.023 0.000 1.017 74 V HN 0.161 8.364 8.190 0.022 0.000 0.428 75 Y N 6.769 127.057 120.300 -0.020 0.000 2.362 75 Y HA 0.240 nan 4.550 nan 0.000 0.326 75 Y C -1.225 174.665 175.900 -0.016 0.000 1.083 75 Y CA -0.571 57.515 58.100 -0.023 0.000 1.073 75 Y CB 2.716 41.164 38.460 -0.021 0.000 1.211 75 Y HN 0.770 9.134 8.280 0.141 0.000 0.433 76 N N 6.925 125.286 118.700 -0.565 0.000 2.776 76 N HA -0.223 nan 4.740 nan 0.000 0.250 76 N C -0.613 174.808 175.510 -0.148 0.000 1.112 76 N CA 1.161 53.998 53.050 -0.356 0.000 0.733 76 N CB -0.879 37.472 38.487 -0.227 0.000 1.097 76 N HN 0.904 8.827 8.380 -0.761 0.000 0.558 77 G N -5.885 102.845 108.800 -0.117 0.000 2.159 77 G HA2 -0.376 nan 3.960 nan 0.000 0.256 77 G HA3 -0.376 nan 3.960 nan 0.000 0.256 77 G C -1.620 173.267 174.900 -0.021 0.000 0.977 77 G CA 0.112 45.177 45.100 -0.059 0.000 0.652 77 G HN 0.193 8.375 8.290 -0.146 0.021 0.531 78 Q N -2.180 117.620 119.800 0.001 0.000 2.394 78 Q HA 0.289 nan 4.340 nan 0.000 0.273 78 Q C -1.082 174.948 176.000 0.049 0.000 1.089 78 Q CA -2.139 53.679 55.803 0.025 0.000 0.812 78 Q CB 2.669 31.425 28.738 0.030 0.000 1.353 78 Q HN -0.599 7.506 8.270 0.001 0.165 0.438 79 L N 2.331 123.579 121.223 0.042 0.000 2.513 79 L HA 0.208 nan 4.340 nan 0.000 0.272 79 L C -0.237 176.669 176.870 0.059 0.000 1.187 79 L CA 0.892 55.762 54.840 0.051 0.000 0.895 79 L CB -0.583 41.501 42.059 0.041 0.000 1.147 79 L HN 0.277 8.526 8.230 0.032 0.000 0.483 80 V N -1.365 118.591 119.914 0.069 0.000 3.001 80 V HA 0.486 nan 4.120 nan 0.000 0.314 80 V C -1.828 174.300 176.094 0.056 0.000 1.099 80 V CA -3.580 58.758 62.300 0.063 0.000 0.989 80 V CB 2.306 34.174 31.823 0.074 0.000 1.040 80 V HN -0.177 8.056 8.190 0.073 0.000 0.434 81 K N 2.654 123.083 120.400 0.047 0.000 2.213 81 K HA 0.344 nan 4.320 nan 0.000 0.270 81 K C -1.186 175.451 176.600 0.061 0.000 1.002 81 K CA -1.034 55.286 56.287 0.056 0.000 0.868 81 K CB 1.262 33.792 32.500 0.049 0.000 1.093 81 K HN 0.281 8.554 8.250 0.039 0.000 0.454 82 I N 3.932 124.540 120.570 0.064 0.000 2.460 82 I HA 0.657 nan 4.170 nan 0.000 0.298 82 I C -0.362 175.803 176.117 0.081 0.000 0.989 82 I CA -1.505 59.826 61.300 0.053 0.000 1.173 82 I CB 0.496 38.499 38.000 0.004 0.000 1.338 82 I HN 0.097 8.350 8.210 0.072 0.000 0.456 83 V N 1.133 121.113 119.914 0.110 0.000 3.114 83 V HA 0.700 nan 4.120 nan 0.000 0.308 83 V C -2.110 174.065 176.094 0.135 0.000 1.168 83 V CA -1.625 60.748 62.300 0.121 0.000 1.015 83 V CB 4.094 36.004 31.823 0.144 0.000 1.050 83 V HN 0.823 9.089 8.190 0.127 0.000 0.433 84 T N -3.610 111.014 114.554 0.116 0.000 2.831 84 T HA 0.581 nan 4.350 nan 0.000 0.287 84 T C -0.198 174.574 174.700 0.119 0.000 1.070 84 T CA -0.923 61.260 62.100 0.139 0.000 1.010 84 T CB 2.872 71.778 68.868 0.064 0.000 1.264 84 T HN -0.337 7.970 8.240 0.113 0.000 0.532 85 V N -1.293 118.697 119.914 0.127 0.000 2.446 85 V HA -0.128 nan 4.120 nan 0.000 0.244 85 V C -0.190 175.944 176.094 0.066 0.000 1.039 85 V CA 2.425 64.764 62.300 0.064 0.000 1.045 85 V CB -0.033 31.831 31.823 0.069 0.000 0.681 85 V HN 0.667 8.953 8.190 0.160 0.000 0.459 86 Q N -1.936 117.924 119.800 0.099 0.000 2.892 86 Q HA 0.250 nan 4.340 nan 0.000 0.307 86 Q C -0.257 175.817 176.000 0.123 0.000 1.039 86 Q CA -1.871 53.984 55.803 0.086 0.000 0.792 86 Q CB 1.554 30.327 28.738 0.059 0.000 1.504 86 Q HN -0.543 7.799 8.270 0.120 0.000 0.487 87 G N -2.299 106.525 108.800 0.041 0.000 2.630 87 G HA2 -0.145 nan 3.960 nan 0.000 0.236 87 G HA3 -0.145 nan 3.960 nan 0.000 0.236 87 G C -1.253 173.643 174.900 -0.006 0.000 1.248 87 G CA 0.028 45.090 45.100 -0.063 0.000 0.844 87 G HN 0.222 8.528 8.290 0.027 0.000 0.588 88 H N -6.098 112.982 119.070 0.016 0.000 2.981 88 H HA 0.348 nan 4.556 nan 0.000 0.327 88 H C -1.729 173.593 175.328 -0.010 0.000 1.342 88 H CA -1.589 54.467 56.048 0.014 0.000 1.123 88 H CB 2.225 31.998 29.762 0.019 0.000 1.851 88 H HN -0.272 7.620 8.280 -0.646 0.000 0.531 89 S N -2.006 113.792 115.700 0.164 0.000 2.654 89 S HA 0.792 nan 4.470 nan 0.000 0.283 89 S C -1.030 173.643 174.600 0.122 0.000 1.180 89 S CA -1.459 56.759 58.200 0.030 0.000 1.021 89 S CB 1.900 65.145 63.200 0.076 0.000 1.018 89 S HN 0.303 8.624 8.310 0.204 0.112 0.532 90 M N 1.025 120.598 119.600 -0.045 0.000 2.271 90 M HA 0.522 nan 4.480 nan 0.000 0.285 90 M C -3.027 173.291 176.300 0.029 0.000 1.059 90 M CA -0.252 55.084 55.300 0.061 0.000 0.940 90 M CB 4.165 36.826 32.600 0.102 0.000 1.636 90 M HN 0.839 8.932 8.290 -0.328 0.000 0.460 91 A N 5.924 128.882 122.820 0.230 0.000 2.343 91 A HA 0.980 nan 4.320 nan 0.000 0.316 91 A C -2.513 175.249 177.584 0.297 0.000 1.104 91 A CA -1.894 50.354 52.037 0.351 0.000 0.768 91 A CB 2.869 22.241 19.000 0.620 0.000 1.213 91 A HN 0.832 9.137 8.150 0.259 0.000 0.456 92 I N 2.605 123.230 120.570 0.092 0.000 2.433 92 I HA 0.720 nan 4.170 nan 0.000 0.292 92 I C -1.682 174.374 176.117 -0.102 0.000 1.001 92 I CA -0.932 60.396 61.300 0.048 0.000 1.119 92 I CB 2.211 40.216 38.000 0.008 0.000 1.289 92 I HN 0.614 8.826 8.210 0.003 0.000 0.438 93 Y N 5.987 126.332 120.300 0.076 0.000 2.462 93 Y HA 0.505 nan 4.550 nan 0.000 0.346 93 Y C -1.080 174.842 175.900 0.037 0.000 0.976 93 Y CA -1.496 56.654 58.100 0.083 0.000 1.044 93 Y CB 3.377 41.927 38.460 0.150 0.000 1.230 93 Y HN 1.011 9.353 8.280 0.280 0.106 0.455 94 D N 1.391 121.880 120.400 0.148 0.000 2.414 94 D HA 0.146 nan 4.640 nan 0.000 0.251 94 D C 1.003 177.361 176.300 0.096 0.000 1.252 94 D CA -1.572 52.482 54.000 0.090 0.000 0.999 94 D CB 0.662 41.496 40.800 0.057 0.000 1.093 94 D HN 0.605 9.053 8.370 0.131 0.000 0.515 95 A N -2.235 120.618 122.820 0.055 0.000 2.076 95 A HA -0.283 nan 4.320 nan 0.000 0.220 95 A C 0.969 178.583 177.584 0.049 0.000 1.160 95 A CA 2.510 54.571 52.037 0.041 0.000 0.653 95 A CB -0.454 18.559 19.000 0.022 0.000 0.801 95 A HN 0.585 8.759 8.150 0.041 0.000 0.455 96 N N -2.867 115.869 118.700 0.060 0.000 2.314 96 N HA -0.031 nan 4.740 nan 0.000 0.200 96 N C 0.445 176.003 175.510 0.081 0.000 1.135 96 N CA -0.174 52.911 53.050 0.057 0.000 0.835 96 N CB 0.381 38.896 38.487 0.047 0.000 0.989 96 N HN -0.501 8.066 8.380 0.062 -0.150 0.478 97 G N -1.152 107.723 108.800 0.124 0.000 2.162 97 G HA2 -0.436 nan 3.960 nan 0.000 0.260 97 G HA3 -0.436 nan 3.960 nan 0.000 0.260 97 G C -0.660 174.410 174.900 0.283 0.000 0.976 97 G CA 0.463 45.665 45.100 0.169 0.000 0.655 97 G HN -0.075 8.127 8.290 0.127 0.163 0.533 98 S N 0.880 116.710 115.700 0.216 0.000 2.537 98 S HA 0.059 nan 4.470 nan 0.000 0.275 98 S C -0.802 173.860 174.600 0.103 0.000 1.272 98 S CA 0.045 58.339 58.200 0.156 0.000 1.050 98 S CB 1.648 64.893 63.200 0.075 0.000 0.961 98 S HN -0.407 8.244 8.310 0.165 -0.242 0.496 99 Q N 5.177 124.943 119.800 -0.057 0.000 2.304 99 Q HA 0.058 nan 4.340 nan 0.000 0.260 99 Q C -0.773 175.079 176.000 -0.247 0.000 0.965 99 Q CA 0.594 56.102 55.803 -0.492 0.000 0.898 99 Q CB 0.899 29.323 28.738 -0.522 0.000 1.196 99 Q HN 0.323 8.608 8.270 0.025 0.000 0.402 100 V N 6.552 126.314 119.914 -0.252 0.000 2.795 100 V HA 0.189 nan 4.120 nan 0.000 0.243 100 V C -1.048 175.007 176.094 -0.065 0.000 1.069 100 V CA 0.901 63.143 62.300 -0.096 0.000 1.089 100 V CB 1.470 33.270 31.823 -0.038 0.000 0.756 100 V HN 0.901 8.748 8.190 -0.397 0.105 0.471 101 D N -3.645 116.702 120.400 -0.088 0.000 2.653 101 D HA 0.276 nan 4.640 nan 0.000 0.258 101 D C -3.134 173.198 176.300 0.053 0.000 1.252 101 D CA -0.220 53.776 54.000 -0.007 0.000 0.777 101 D CB 4.269 45.074 40.800 0.008 0.000 1.339 101 D HN -0.609 7.654 8.370 -0.177 0.000 0.422 102 Y N 0.615 120.889 120.300 -0.044 0.000 2.358 102 Y HA 0.463 nan 4.550 nan 0.000 0.324 102 Y C -1.864 174.039 175.900 0.005 0.000 1.123 102 Y CA -0.741 57.353 58.100 -0.010 0.000 1.067 102 Y CB 2.562 41.019 38.460 -0.006 0.000 1.230 102 Y HN -0.036 8.306 8.280 0.104 0.000 0.429 103 I N 7.855 128.053 120.570 -0.619 0.000 2.354 103 I HA 0.283 nan 4.170 nan 0.000 0.286 103 I C -0.674 175.008 176.117 -0.725 0.000 1.007 103 I CA -1.598 59.423 61.300 -0.465 0.000 1.167 103 I CB 0.304 38.114 38.000 -0.317 0.000 1.320 103 I HN 0.913 8.755 8.210 -0.612 0.000 0.458 104 A N 8.513 131.017 122.820 -0.526 0.000 1.930 104 A HA -0.257 nan 4.320 nan 0.000 0.217 104 A C -0.772 176.740 177.584 -0.119 0.000 1.175 104 A CA 3.261 55.135 52.037 -0.271 0.000 0.627 104 A CB 0.283 19.341 19.000 0.097 0.000 0.815 104 A HN 0.570 8.563 8.150 -0.262 0.000 0.443 105 N N -4.142 114.509 118.700 -0.082 0.000 2.581 105 N HA 0.156 nan 4.740 nan 0.000 0.279 105 N C 0.356 175.825 175.510 -0.068 0.000 1.124 105 N CA -1.144 51.868 53.050 -0.063 0.000 0.833 105 N CB 1.277 39.756 38.487 -0.014 0.000 1.338 105 N HN -0.575 7.768 8.380 -0.062 0.000 0.533 106 V N 7.430 127.241 119.914 -0.172 0.000 2.469 106 V HA -0.364 nan 4.120 nan 0.000 0.251 106 V C 1.062 177.105 176.094 -0.084 0.000 1.064 106 V CA 4.021 66.220 62.300 -0.168 0.000 1.066 106 V CB -0.380 31.207 31.823 -0.394 0.000 0.667 106 V HN 0.833 8.877 8.190 -0.243 0.000 0.461 107 L N -1.892 119.264 121.223 -0.112 0.000 2.131 107 L HA -0.262 nan 4.340 nan 0.000 0.210 107 L C 1.161 178.026 176.870 -0.008 0.000 1.092 107 L CA 2.527 57.334 54.840 -0.054 0.000 0.759 107 L CB -0.349 41.676 42.059 -0.056 0.000 0.903 107 L HN -0.172 7.942 8.230 -0.167 0.016 0.435 108 K N -2.873 117.530 120.400 0.005 0.000 2.076 108 K HA -0.204 nan 4.320 nan 0.000 0.204 108 K C 0.696 177.311 176.600 0.025 0.000 1.051 108 K CA 1.422 57.715 56.287 0.010 0.000 0.949 108 K CB 0.485 32.990 32.500 0.009 0.000 0.726 108 K HN -0.683 7.548 8.250 -0.003 0.017 0.443 109 Y N 0.000 120.272 120.300 -0.047 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.078 58.100 -0.038 0.000 1.940 109 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 109 Y HN 0.000 8.378 8.280 0.164 0.000 0.758