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 3gxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.820 176.870 -0.083 0.000 1.165 1 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 1 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 2 G N 0.507 109.255 108.800 -0.087 0.000 2.601 2 G HA2 -0.399 3.561 3.960 0.000 0.000 0.306 2 G HA3 -0.399 3.561 3.960 0.000 0.000 0.306 2 G C 0.487 175.419 174.900 0.053 0.000 1.172 2 G CA 0.970 46.038 45.100 -0.054 0.000 0.966 2 G HN 0.847 nan 8.290 nan 0.000 0.542 3 K N -0.652 119.801 120.400 0.088 0.000 3.377 3 K HA -0.349 3.971 4.320 0.000 0.000 0.314 3 K C 1.615 178.277 176.600 0.103 0.000 1.246 3 K CA 2.003 58.343 56.287 0.087 0.000 0.961 3 K CB -1.727 30.783 32.500 0.017 0.000 1.233 3 K HN 1.349 nan 8.250 nan 0.000 0.428 4 F N 0.919 120.842 119.950 -0.045 0.000 2.158 4 F HA -0.343 4.184 4.527 0.000 0.000 0.299 4 F C 2.068 177.823 175.800 -0.076 0.000 1.060 4 F CA 2.083 60.053 58.000 -0.050 0.000 1.284 4 F CB -1.468 37.513 39.000 -0.030 0.000 1.035 4 F HN 0.149 nan 8.300 nan 0.000 0.496 5 S N 0.073 115.147 115.700 -1.044 0.000 2.382 5 S HA -0.282 4.188 4.470 0.000 0.000 0.228 5 S C 1.857 176.086 174.600 -0.618 0.000 1.027 5 S CA 1.279 58.780 58.200 -1.166 0.000 0.991 5 S CB -0.915 61.852 63.200 -0.722 0.000 0.823 5 S HN 0.741 nan 8.310 nan 0.000 0.469 6 Q N 0.968 120.549 119.800 -0.365 0.000 2.152 6 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 6 Q C 1.677 177.508 176.000 -0.282 0.000 0.985 6 Q CA 1.778 57.436 55.803 -0.242 0.000 0.863 6 Q CB -0.484 28.179 28.738 -0.125 0.000 0.904 6 Q HN 0.890 nan 8.270 nan 0.000 0.422 7 T N -2.975 111.401 114.554 -0.296 0.000 3.275 7 T HA 0.431 4.781 4.350 0.000 0.000 0.265 7 T C -0.237 174.223 174.700 -0.401 0.000 0.978 7 T CA -0.692 61.254 62.100 -0.257 0.000 0.923 7 T CB -0.343 68.468 68.868 -0.095 0.000 1.126 7 T HN 0.078 nan 8.240 nan 0.000 0.538 8 c N 0.558 118.686 118.600 -0.787 0.000 3.090 8 c HA 0.849 5.419 4.570 0.000 0.000 0.305 8 c C -1.499 172.021 174.090 -0.950 0.000 1.292 8 c CA -1.146 54.826 56.329 -0.594 0.000 1.482 8 c CB 1.200 43.543 42.510 -0.279 0.000 1.897 8 c HN 0.650 nan 8.230 nan 0.000 0.469 9 Y N -0.238 120.091 120.300 0.048 0.000 2.571 9 Y HA 0.460 5.010 4.550 0.000 0.000 0.341 9 Y C 0.269 176.194 175.900 0.041 0.000 1.076 9 Y CA -0.843 57.273 58.100 0.027 0.000 1.029 9 Y CB 0.835 39.313 38.460 0.030 0.000 1.308 9 Y HN 0.732 nan 8.280 nan 0.000 0.461 10 N N 0.076 118.877 118.700 0.168 0.000 2.756 10 N HA -0.161 4.579 4.740 0.000 0.000 0.248 10 N C -1.243 174.331 175.510 0.108 0.000 1.062 10 N CA 0.616 53.736 53.050 0.117 0.000 0.696 10 N CB -1.027 37.526 38.487 0.110 0.000 0.946 10 N HN 0.540 nan 8.380 nan 0.000 0.548 11 S N -0.226 115.536 115.700 0.103 0.000 2.562 11 S HA 0.807 5.277 4.470 0.000 0.000 0.275 11 S C 0.534 175.195 174.600 0.102 0.000 1.281 11 S CA -0.144 58.133 58.200 0.129 0.000 1.045 11 S CB 1.959 65.271 63.200 0.187 0.000 0.962 11 S HN 0.533 nan 8.310 nan 0.000 0.503 12 A N 2.323 125.200 122.820 0.094 0.000 2.498 12 A HA 0.817 5.137 4.320 0.000 0.000 0.298 12 A C -1.000 176.621 177.584 0.061 0.000 1.075 12 A CA -0.659 51.419 52.037 0.069 0.000 0.714 12 A CB 0.853 19.885 19.000 0.054 0.000 1.299 12 A HN 0.756 nan 8.150 nan 0.000 0.407 13 I N 0.812 121.410 120.570 0.046 0.000 2.441 13 I HA 0.499 4.669 4.170 0.000 0.000 0.295 13 I C -0.209 175.921 176.117 0.022 0.000 0.994 13 I CA -0.212 61.106 61.300 0.031 0.000 1.144 13 I CB 1.903 39.918 38.000 0.024 0.000 1.314 13 I HN 0.738 nan 8.210 nan 0.000 0.445 14 Q N 4.652 124.462 119.800 0.016 0.000 2.280 14 Q HA 0.417 4.757 4.340 0.000 0.000 0.259 14 Q C 0.115 176.119 176.000 0.005 0.000 0.964 14 Q CA 0.189 55.999 55.803 0.011 0.000 0.844 14 Q CB 1.915 30.662 28.738 0.015 0.000 1.334 14 Q HN 0.921 nan 8.270 nan 0.000 0.423 15 G N 2.672 111.472 108.800 -0.000 0.000 2.620 15 G HA2 -0.412 3.548 3.960 0.000 0.000 0.315 15 G HA3 -0.412 3.548 3.960 0.000 0.000 0.315 15 G C 0.485 175.379 174.900 -0.010 0.000 1.179 15 G CA 0.913 46.010 45.100 -0.006 0.000 0.971 15 G HN 1.208 nan 8.290 nan 0.000 0.544 16 S N -0.733 114.961 115.700 -0.010 0.000 2.578 16 S HA 0.575 5.045 4.470 0.000 0.000 0.231 16 S C 0.358 174.956 174.600 -0.005 0.000 0.994 16 S CA 0.754 58.946 58.200 -0.014 0.000 0.956 16 S CB 0.810 64.000 63.200 -0.017 0.000 0.870 16 S HN 1.142 nan 8.310 nan 0.000 0.494 17 V N 3.000 122.916 119.914 0.003 0.000 2.406 17 V HA 0.459 4.579 4.120 0.000 0.000 0.272 17 V C -0.188 175.913 176.094 0.012 0.000 1.043 17 V CA -0.726 61.580 62.300 0.010 0.000 0.915 17 V CB 1.054 32.887 31.823 0.016 0.000 0.988 17 V HN 0.531 nan 8.190 nan 0.000 0.466 18 L N 6.079 127.307 121.223 0.007 0.000 2.292 18 L HA 0.632 4.972 4.340 0.000 0.000 0.284 18 L C 0.248 177.137 176.870 0.031 0.000 1.065 18 L CA 0.910 55.759 54.840 0.015 0.000 0.806 18 L CB 1.458 43.505 42.059 -0.021 0.000 1.175 18 L HN 0.779 nan 8.230 nan 0.000 0.431 19 T N 3.073 117.662 114.554 0.057 0.000 2.887 19 T HA 0.721 5.071 4.350 0.000 0.000 0.288 19 T C -0.788 173.981 174.700 0.115 0.000 1.021 19 T CA -0.684 61.460 62.100 0.073 0.000 1.000 19 T CB 1.669 70.574 68.868 0.062 0.000 1.034 19 T HN 0.622 nan 8.240 nan 0.000 0.467 20 S N 0.432 116.213 115.700 0.134 0.000 2.615 20 S HA 0.727 5.197 4.470 0.000 0.000 0.269 20 S C -1.503 173.195 174.600 0.163 0.000 1.161 20 S CA -0.685 57.619 58.200 0.174 0.000 0.817 20 S CB 1.632 65.001 63.200 0.281 0.000 1.131 20 S HN 0.723 nan 8.310 nan 0.000 0.467 21 T N 1.790 116.456 114.554 0.186 0.000 2.812 21 T HA 0.664 5.014 4.350 0.000 0.000 0.282 21 T C -0.994 173.886 174.700 0.299 0.000 0.990 21 T CA -0.407 61.830 62.100 0.229 0.000 0.960 21 T CB 0.436 69.441 68.868 0.227 0.000 0.948 21 T HN 0.656 nan 8.240 nan 0.000 0.438 22 c N 2.413 121.167 118.600 0.256 0.000 2.626 22 c HA 0.441 5.011 4.570 0.000 0.000 0.310 22 c C 0.215 174.303 174.090 -0.002 0.000 1.191 22 c CA -1.289 55.132 56.329 0.153 0.000 1.517 22 c CB 1.364 43.930 42.510 0.094 0.000 2.102 22 c HN 0.895 nan 8.230 nan 0.000 0.479 23 E N 2.135 122.222 120.200 -0.188 0.000 2.351 23 E HA 0.106 4.456 4.350 0.000 0.000 0.266 23 E C 0.200 176.650 176.600 -0.249 0.000 1.031 23 E CA 0.005 56.089 56.400 -0.527 0.000 0.911 23 E CB 0.556 30.005 29.700 -0.417 0.000 0.986 23 E HN 0.352 nan 8.360 nan 0.000 0.446 24 R N 1.804 122.170 120.500 -0.222 0.000 2.811 24 R HA -0.050 4.290 4.340 0.000 0.000 0.265 24 R C 1.412 177.649 176.300 -0.104 0.000 1.026 24 R CA 0.310 56.346 56.100 -0.107 0.000 1.142 24 R CB 0.575 30.835 30.300 -0.066 0.000 1.027 24 R HN 0.632 nan 8.270 nan 0.000 0.465 25 T N 1.390 115.908 114.554 -0.060 0.000 2.607 25 T HA -0.116 4.234 4.350 0.000 0.000 0.267 25 T C 0.459 175.130 174.700 -0.049 0.000 1.049 25 T CA 1.423 63.494 62.100 -0.048 0.000 1.162 25 T CB 0.014 68.865 68.868 -0.029 0.000 0.863 25 T HN 0.486 nan 8.240 nan 0.000 0.424 26 N N 0.644 119.321 118.700 -0.039 0.000 2.443 26 N HA 0.485 5.225 4.740 0.000 0.000 0.269 26 N C 0.460 175.952 175.510 -0.030 0.000 0.985 26 N CA 0.457 53.489 53.050 -0.030 0.000 0.921 26 N CB 1.680 40.157 38.487 -0.016 0.000 1.195 26 N HN 0.571 nan 8.380 nan 0.000 0.492 27 G N 1.799 110.580 108.800 -0.032 0.000 2.754 27 G HA2 -0.240 3.720 3.960 0.000 0.000 0.241 27 G HA3 -0.240 3.720 3.960 0.000 0.000 0.241 27 G C 0.370 175.255 174.900 -0.025 0.000 1.281 27 G CA -0.236 44.857 45.100 -0.011 0.000 0.971 27 G HN 0.758 nan 8.290 nan 0.000 0.569 28 G N -0.827 107.977 108.800 0.006 0.000 2.597 28 G HA2 0.420 4.380 3.960 0.000 0.000 0.283 28 G HA3 0.420 4.380 3.960 0.000 0.000 0.283 28 G C -0.685 174.212 174.900 -0.006 0.000 1.319 28 G CA 0.665 45.803 45.100 0.063 0.000 1.054 28 G HN 1.024 nan 8.290 nan 0.000 0.583 29 Y N -0.656 119.667 120.300 0.039 0.000 2.346 29 Y HA 0.365 4.915 4.550 0.000 0.000 0.332 29 Y C 0.115 176.048 175.900 0.055 0.000 0.985 29 Y CA -0.812 57.323 58.100 0.058 0.000 1.112 29 Y CB 2.179 40.673 38.460 0.057 0.000 1.170 29 Y HN 0.593 nan 8.280 nan 0.000 0.447 30 N N 1.022 119.822 118.700 0.166 0.000 2.361 30 N HA 0.462 5.202 4.740 0.000 0.000 0.302 30 N C -1.194 174.400 175.510 0.140 0.000 1.074 30 N CA -0.248 52.878 53.050 0.126 0.000 0.850 30 N CB 1.463 39.995 38.487 0.076 0.000 1.228 30 N HN 0.478 nan 8.380 nan 0.000 0.491 31 T N 1.623 116.246 114.554 0.115 0.000 2.795 31 T HA 0.656 5.006 4.350 0.000 0.000 0.282 31 T C -0.867 173.882 174.700 0.082 0.000 0.980 31 T CA -0.421 61.743 62.100 0.106 0.000 1.012 31 T CB 0.401 69.324 68.868 0.091 0.000 0.936 31 T HN 0.662 nan 8.240 nan 0.000 0.457 32 S N 1.652 117.401 115.700 0.081 0.000 2.596 32 S HA 0.861 5.331 4.470 0.000 0.000 0.270 32 S C -0.903 173.732 174.600 0.059 0.000 1.155 32 S CA -0.983 57.255 58.200 0.063 0.000 0.827 32 S CB 1.771 65.007 63.200 0.060 0.000 1.130 32 S HN 0.770 nan 8.310 nan 0.000 0.467 33 S N 0.533 116.258 115.700 0.043 0.000 2.627 33 S HA 0.845 5.315 4.470 0.000 0.000 0.283 33 S C -1.085 173.527 174.600 0.020 0.000 1.127 33 S CA -0.872 57.349 58.200 0.034 0.000 0.863 33 S CB 1.516 64.737 63.200 0.035 0.000 1.121 33 S HN 1.186 nan 8.310 nan 0.000 0.479 34 I N 0.929 121.504 120.570 0.008 0.000 2.619 34 I HA 0.408 4.578 4.170 0.000 0.000 0.292 34 I C -1.714 174.410 176.117 0.012 0.000 1.100 34 I CA -0.495 60.809 61.300 0.006 0.000 1.043 34 I CB 1.945 39.937 38.000 -0.013 0.000 1.239 34 I HN 0.748 nan 8.210 nan 0.000 0.420 35 D N 7.230 127.647 120.400 0.027 0.000 2.336 35 D HA 0.191 4.831 4.640 0.000 0.000 0.249 35 D C 1.062 177.383 176.300 0.034 0.000 1.213 35 D CA 0.004 54.023 54.000 0.032 0.000 0.870 35 D CB 1.204 42.034 40.800 0.050 0.000 1.076 35 D HN 0.538 nan 8.370 nan 0.000 0.483 36 L N 3.556 124.788 121.223 0.015 0.000 2.456 36 L HA -0.179 4.161 4.340 0.000 0.000 0.224 36 L C 1.982 178.859 176.870 0.012 0.000 1.148 36 L CA 0.318 55.163 54.840 0.008 0.000 0.825 36 L CB -0.539 41.504 42.059 -0.028 0.000 0.937 36 L HN 0.467 nan 8.230 nan 0.000 0.450 37 N N 0.324 119.035 118.700 0.019 0.000 2.184 37 N HA -0.240 4.500 4.740 0.000 0.000 0.190 37 N C 1.435 176.970 175.510 0.041 0.000 1.011 37 N CA 1.942 54.999 53.050 0.011 0.000 0.867 37 N CB -0.598 37.888 38.487 -0.001 0.000 0.993 37 N HN 0.405 nan 8.380 nan 0.000 0.433 38 S N -1.630 114.122 115.700 0.088 0.000 2.629 38 S HA 0.257 4.727 4.470 0.000 0.000 0.236 38 S C 1.261 175.917 174.600 0.094 0.000 1.010 38 S CA -0.046 58.230 58.200 0.126 0.000 0.981 38 S CB 0.019 63.349 63.200 0.216 0.000 0.919 38 S HN 0.287 nan 8.310 nan 0.000 0.514 39 V N -1.847 118.116 119.914 0.081 0.000 3.645 39 V HA 0.568 4.688 4.120 0.000 0.000 0.275 39 V C 0.016 176.171 176.094 0.103 0.000 1.356 39 V CA -0.167 62.209 62.300 0.127 0.000 1.051 39 V CB -0.018 31.916 31.823 0.184 0.000 0.828 39 V HN 0.348 nan 8.190 nan 0.000 0.441 40 I N 1.731 122.302 120.570 0.000 0.000 2.493 40 I HA 0.646 4.816 4.170 0.000 0.000 0.298 40 I C -0.385 175.694 176.117 -0.064 0.000 0.998 40 I CA -0.258 60.980 61.300 -0.102 0.000 1.137 40 I CB 1.729 39.612 38.000 -0.195 0.000 1.310 40 I HN 0.455 nan 8.210 nan 0.000 0.445 41 E N 5.341 125.495 120.200 -0.077 0.000 2.340 41 E HA 0.269 4.619 4.350 0.000 0.000 0.273 41 E C -1.220 175.340 176.600 -0.067 0.000 0.891 41 E CA -0.656 55.714 56.400 -0.049 0.000 0.757 41 E CB 2.286 31.977 29.700 -0.016 0.000 1.231 41 E HN 0.671 nan 8.360 nan 0.000 0.439 42 N N 3.203 121.870 118.700 -0.054 0.000 2.426 42 N HA 0.266 5.006 4.740 0.000 0.000 0.275 42 N C -1.398 174.091 175.510 -0.036 0.000 1.019 42 N CA -0.353 52.666 53.050 -0.052 0.000 0.941 42 N CB 1.196 39.654 38.487 -0.048 0.000 1.123 42 N HN 0.125 nan 8.380 nan 0.000 0.486 43 V N 3.530 123.424 119.914 -0.033 0.000 2.325 43 V HA 0.131 4.251 4.120 0.000 0.000 0.280 43 V C 0.074 176.157 176.094 -0.019 0.000 1.016 43 V CA -0.465 61.822 62.300 -0.021 0.000 0.818 43 V CB 0.757 32.571 31.823 -0.014 0.000 1.019 43 V HN 0.956 nan 8.190 nan 0.000 0.434 44 D N 4.435 124.825 120.400 -0.017 0.000 2.751 44 D HA -0.186 4.454 4.640 0.000 0.000 0.233 44 D C 1.188 177.477 176.300 -0.018 0.000 1.149 44 D CA 2.132 56.123 54.000 -0.015 0.000 0.682 44 D CB -1.082 39.712 40.800 -0.011 0.000 1.068 44 D HN 1.489 nan 8.370 nan 0.000 0.429 45 G N -2.070 106.715 108.800 -0.024 0.000 2.176 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 45 G C 0.297 175.177 174.900 -0.034 0.000 0.986 45 G CA 0.309 45.393 45.100 -0.027 0.000 0.643 45 G HN 0.817 nan 8.290 nan 0.000 0.522 46 S N -0.026 115.651 115.700 -0.037 0.000 2.503 46 S HA 0.705 5.175 4.470 0.000 0.000 0.301 46 S C 0.184 174.741 174.600 -0.073 0.000 1.087 46 S CA -0.624 57.547 58.200 -0.049 0.000 1.042 46 S CB 1.666 64.844 63.200 -0.036 0.000 1.043 46 S HN 0.420 nan 8.310 nan 0.000 0.489 47 L N 3.821 124.980 121.223 -0.106 0.000 2.361 47 L HA 0.350 4.690 4.340 0.000 0.000 0.278 47 L C -0.051 176.696 176.870 -0.204 0.000 1.113 47 L CA -0.093 54.647 54.840 -0.167 0.000 0.849 47 L CB 0.204 42.134 42.059 -0.215 0.000 1.155 47 L HN 0.323 nan 8.230 nan 0.000 0.452 48 K N 2.948 123.236 120.400 -0.187 0.000 2.316 48 K HA 0.304 4.624 4.320 0.000 0.000 0.251 48 K C -1.213 175.296 176.600 -0.151 0.000 0.934 48 K CA -0.672 55.533 56.287 -0.137 0.000 0.802 48 K CB 1.348 33.832 32.500 -0.027 0.000 1.171 48 K HN 0.294 nan 8.250 nan 0.000 0.426 49 W N 2.290 123.589 121.300 -0.001 0.000 2.381 49 W HA 0.101 4.761 4.660 -0.000 0.000 0.321 49 W C 0.989 177.508 176.519 -0.001 0.000 1.407 49 W CA 0.038 57.381 57.345 -0.003 0.000 1.274 49 W CB 0.409 29.867 29.460 -0.003 0.000 1.310 49 W HN 0.285 nan 8.180 nan 0.000 0.551 50 Q N 6.007 125.940 119.800 0.222 0.000 2.294 50 Q HA 0.224 4.564 4.340 0.000 0.000 0.257 50 Q C -1.845 174.234 176.000 0.131 0.000 0.955 50 Q CA -1.726 54.157 55.803 0.132 0.000 0.936 50 Q CB 1.095 29.883 28.738 0.084 0.000 1.188 50 Q HN 0.211 nan 8.270 nan 0.000 0.420 51 P HA 0.255 nan 4.420 nan 0.000 0.287 51 P C -1.354 175.981 177.300 0.059 0.000 1.270 51 P CA -0.454 62.689 63.100 0.072 0.000 0.844 51 P CB 1.824 33.558 31.700 0.057 0.000 1.068 52 S N 0.935 116.669 115.700 0.057 0.000 2.546 52 S HA 0.367 4.837 4.470 0.000 0.000 0.274 52 S C 0.374 175.016 174.600 0.071 0.000 1.121 52 S CA -0.701 57.538 58.200 0.064 0.000 0.887 52 S CB 0.827 64.071 63.200 0.073 0.000 1.094 52 S HN 0.542 nan 8.310 nan 0.000 0.474 53 N N 2.941 121.688 118.700 0.078 0.000 2.236 53 N HA 0.039 4.779 4.740 0.000 0.000 0.196 53 N C 1.106 176.666 175.510 0.083 0.000 1.114 53 N CA -0.162 52.921 53.050 0.055 0.000 0.859 53 N CB -0.595 37.910 38.487 0.030 0.000 0.982 53 N HN 0.494 nan 8.380 nan 0.000 0.493 54 F N 2.266 122.207 119.950 -0.016 0.000 2.024 54 F HA -0.168 4.359 4.527 0.000 0.000 0.296 54 F C 1.895 177.695 175.800 -0.000 0.000 1.137 54 F CA 1.582 59.574 58.000 -0.013 0.000 1.200 54 F CB -0.601 38.386 39.000 -0.021 0.000 0.954 54 F HN -0.021 nan 8.300 nan 0.000 0.497 55 I N 0.213 120.577 120.570 -0.344 0.000 2.151 55 I HA -0.339 3.831 4.170 0.000 0.000 0.243 55 I C 2.553 178.525 176.117 -0.242 0.000 1.080 55 I CA 2.107 63.164 61.300 -0.405 0.000 1.339 55 I CB -0.694 37.220 38.000 -0.144 0.000 1.039 55 I HN 0.379 nan 8.210 nan 0.000 0.409 56 E N 0.430 120.558 120.200 -0.121 0.000 2.153 56 E HA -0.239 4.111 4.350 0.000 0.000 0.194 56 E C 1.697 178.260 176.600 -0.061 0.000 0.988 56 E CA 1.890 58.249 56.400 -0.069 0.000 0.811 56 E CB 0.106 29.784 29.700 -0.037 0.000 0.746 56 E HN 0.581 nan 8.360 nan 0.000 0.466 57 T N -3.033 111.471 114.554 -0.084 0.000 3.040 57 T HA 0.298 4.648 4.350 0.000 0.000 0.266 57 T C 0.324 174.975 174.700 -0.081 0.000 1.005 57 T CA -0.497 61.551 62.100 -0.087 0.000 0.906 57 T CB -0.040 68.773 68.868 -0.092 0.000 1.082 57 T HN 0.038 nan 8.240 nan 0.000 0.531 58 c N 1.954 120.492 118.600 -0.102 0.000 2.630 58 c HA 1.002 5.572 4.570 0.000 0.000 0.346 58 c C -0.252 173.826 174.090 -0.019 0.000 1.245 58 c CA -1.121 55.190 56.329 -0.030 0.000 1.804 58 c CB 1.807 44.233 42.510 -0.139 0.000 2.279 58 c HN 0.910 nan 8.230 nan 0.000 0.498 59 R N 0.073 120.615 120.500 0.070 0.000 2.716 59 R HA 0.548 4.888 4.340 0.000 0.000 0.271 59 R C -1.017 175.276 176.300 -0.012 0.000 1.028 59 R CA -0.530 55.563 56.100 -0.012 0.000 0.883 59 R CB 0.116 30.391 30.300 -0.042 0.000 1.250 59 R HN 0.559 nan 8.270 nan 0.000 0.465 60 N N -0.780 117.896 118.700 -0.039 0.000 2.738 60 N HA -0.173 4.567 4.740 0.000 0.000 0.249 60 N C -0.868 174.654 175.510 0.020 0.000 1.047 60 N CA 1.490 54.528 53.050 -0.019 0.000 0.707 60 N CB -1.789 36.681 38.487 -0.028 0.000 0.937 60 N HN 0.951 nan 8.380 nan 0.000 0.545 61 T N -1.331 113.244 114.554 0.035 0.000 2.919 61 T HA 0.411 4.761 4.350 0.000 0.000 0.302 61 T C 0.404 175.139 174.700 0.059 0.000 1.031 61 T CA -0.347 61.804 62.100 0.086 0.000 1.127 61 T CB 1.780 70.736 68.868 0.147 0.000 0.952 61 T HN 0.437 nan 8.240 nan 0.000 0.540 62 Q N 1.576 121.412 119.800 0.060 0.000 2.438 62 Q HA 0.467 4.807 4.340 0.000 0.000 0.272 62 Q C -1.872 174.150 176.000 0.037 0.000 0.994 62 Q CA -1.214 54.612 55.803 0.039 0.000 0.887 62 Q CB 1.390 30.145 28.738 0.027 0.000 1.432 62 Q HN 0.617 nan 8.270 nan 0.000 0.392 63 L N 2.058 123.297 121.223 0.028 0.000 2.315 63 L HA 0.700 5.040 4.340 0.000 0.000 0.283 63 L C -0.877 176.003 176.870 0.017 0.000 1.089 63 L CA 0.210 55.063 54.840 0.022 0.000 0.833 63 L CB 0.848 42.918 42.059 0.017 0.000 1.170 63 L HN 0.799 nan 8.230 nan 0.000 0.442 64 A N 4.169 126.999 122.820 0.017 0.000 2.312 64 A HA 0.781 5.101 4.320 0.000 0.000 0.326 64 A C 0.745 178.335 177.584 0.011 0.000 1.172 64 A CA 0.140 52.186 52.037 0.014 0.000 0.821 64 A CB 0.469 19.479 19.000 0.015 0.000 1.166 64 A HN 1.432 nan 8.150 nan 0.000 0.493 65 G N 1.331 110.137 108.800 0.009 0.000 2.574 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.282 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.282 65 G C 1.181 176.086 174.900 0.008 0.000 1.257 65 G CA 1.314 46.418 45.100 0.008 0.000 0.956 65 G HN 2.070 nan 8.290 nan 0.000 0.560 66 S N -1.122 114.582 115.700 0.006 0.000 2.470 66 S HA 0.269 4.739 4.470 0.000 0.000 0.222 66 S C 2.032 176.635 174.600 0.006 0.000 1.024 66 S CA 1.636 59.840 58.200 0.006 0.000 0.931 66 S CB 0.163 63.366 63.200 0.005 0.000 0.791 66 S HN 1.959 nan 8.310 nan 0.000 0.513 67 S N 0.055 115.759 115.700 0.006 0.000 2.663 67 S HA 0.274 4.744 4.470 0.000 0.000 0.247 67 S C 0.138 174.741 174.600 0.005 0.000 1.074 67 S CA -0.511 57.692 58.200 0.005 0.000 0.955 67 S CB -0.276 62.927 63.200 0.005 0.000 0.901 67 S HN 0.376 nan 8.310 nan 0.000 0.505 68 E N 1.900 122.104 120.200 0.007 0.000 2.415 68 E HA 0.226 4.576 4.350 0.000 0.000 0.263 68 E C -0.984 175.622 176.600 0.010 0.000 0.995 68 E CA -0.220 56.184 56.400 0.008 0.000 0.915 68 E CB 0.658 30.364 29.700 0.011 0.000 0.951 68 E HN 0.311 nan 8.360 nan 0.000 0.449 69 L N 2.676 123.903 121.223 0.006 0.000 2.295 69 L HA 0.575 4.915 4.340 0.000 0.000 0.285 69 L C -0.967 175.924 176.870 0.034 0.000 1.035 69 L CA -0.365 54.484 54.840 0.016 0.000 0.806 69 L CB 1.246 43.300 42.059 -0.008 0.000 1.214 69 L HN 0.471 nan 8.230 nan 0.000 0.426 70 A N 4.032 126.883 122.820 0.052 0.000 2.374 70 A HA 1.037 5.357 4.320 0.000 0.000 0.317 70 A C -0.696 176.944 177.584 0.094 0.000 1.094 70 A CA 0.104 52.178 52.037 0.063 0.000 0.765 70 A CB 1.401 20.429 19.000 0.046 0.000 1.268 70 A HN 1.515 nan 8.150 nan 0.000 0.438 71 A N 1.287 124.173 122.820 0.110 0.000 2.557 71 A HA 0.789 5.109 4.320 0.000 0.000 0.292 71 A C -1.205 176.455 177.584 0.125 0.000 1.139 71 A CA -0.583 51.531 52.037 0.128 0.000 0.665 71 A CB 0.812 19.932 19.000 0.201 0.000 1.285 71 A HN 0.738 nan 8.150 nan 0.000 0.433 72 E N -0.737 119.552 120.200 0.150 0.000 2.199 72 E HA 0.601 4.951 4.350 0.000 0.000 0.269 72 E C -1.516 175.270 176.600 0.311 0.000 0.899 72 E CA -0.374 56.160 56.400 0.222 0.000 0.772 72 E CB 2.001 31.839 29.700 0.229 0.000 1.155 72 E HN 0.644 nan 8.360 nan 0.000 0.408 73 c N 2.386 121.105 118.600 0.199 0.000 2.547 73 c HA 0.341 4.911 4.570 0.000 0.000 0.313 73 c C -0.350 173.555 174.090 -0.308 0.000 1.191 73 c CA -1.174 55.149 56.329 -0.011 0.000 1.474 73 c CB 1.164 43.692 42.510 0.031 0.000 2.081 73 c HN 0.728 nan 8.230 nan 0.000 0.476 74 K N 2.271 122.254 120.400 -0.694 0.000 2.453 74 K HA 0.224 4.544 4.320 0.000 0.000 0.280 74 K C 0.892 177.326 176.600 -0.276 0.000 1.045 74 K CA 0.398 56.298 56.287 -0.646 0.000 1.059 74 K CB 0.462 32.566 32.500 -0.659 0.000 0.901 74 K HN 0.882 nan 8.250 nan 0.000 0.475 75 T N 0.329 114.765 114.554 -0.196 0.000 2.860 75 T HA 0.100 4.450 4.350 0.000 0.000 0.299 75 T C 1.249 175.890 174.700 -0.097 0.000 1.045 75 T CA -0.540 61.498 62.100 -0.104 0.000 1.071 75 T CB 1.034 69.863 68.868 -0.066 0.000 0.985 75 T HN 0.561 nan 8.240 nan 0.000 0.537 76 R N 1.174 121.637 120.500 -0.063 0.000 2.185 76 R HA -0.120 4.220 4.340 0.000 0.000 0.247 76 R C 2.099 178.370 176.300 -0.049 0.000 1.159 76 R CA 1.378 57.447 56.100 -0.051 0.000 0.988 76 R CB -0.785 29.495 30.300 -0.033 0.000 0.871 76 R HN 0.832 nan 8.270 nan 0.000 0.458 77 A N 0.863 123.655 122.820 -0.047 0.000 2.291 77 A HA -0.004 4.316 4.320 0.000 0.000 0.220 77 A C 0.170 177.726 177.584 -0.047 0.000 1.262 77 A CA -0.014 52.001 52.037 -0.036 0.000 0.867 77 A CB 0.217 19.203 19.000 -0.024 0.000 0.888 77 A HN 0.237 nan 8.150 nan 0.000 0.487 78 Q N -0.924 118.829 119.800 -0.079 0.000 2.481 78 Q HA -0.179 4.161 4.340 0.000 0.000 0.258 78 Q C -0.558 175.381 176.000 -0.102 0.000 0.961 78 Q CA 1.215 56.957 55.803 -0.102 0.000 1.121 78 Q CB -1.883 26.826 28.738 -0.049 0.000 1.503 78 Q HN 0.809 nan 8.270 nan 0.000 0.544 79 Q N -0.361 119.379 119.800 -0.100 0.000 2.256 79 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 79 Q C -0.036 175.898 176.000 -0.110 0.000 0.936 79 Q CA -0.435 55.345 55.803 -0.039 0.000 0.903 79 Q CB 0.598 29.336 28.738 0.000 0.000 1.263 79 Q HN 0.075 nan 8.270 nan 0.000 0.440 80 F N 1.745 121.693 119.950 -0.003 0.000 2.438 80 F HA 0.234 4.761 4.527 0.000 0.000 0.356 80 F C 0.616 176.417 175.800 0.003 0.000 1.099 80 F CA -0.307 57.691 58.000 -0.002 0.000 1.185 80 F CB 0.790 39.786 39.000 -0.007 0.000 1.115 80 F HN 0.187 nan 8.300 nan 0.000 0.526 81 V N -0.228 119.771 119.914 0.141 0.000 3.074 81 V HA 0.636 4.756 4.120 0.000 0.000 0.314 81 V C -0.118 176.041 176.094 0.108 0.000 1.117 81 V CA -1.065 61.295 62.300 0.100 0.000 1.014 81 V CB 1.438 33.289 31.823 0.047 0.000 1.057 81 V HN 0.583 nan 8.190 nan 0.000 0.438 82 S N 0.669 116.417 115.700 0.080 0.000 2.614 82 S HA 0.699 5.169 4.470 0.000 0.000 0.265 82 S C 0.053 174.691 174.600 0.063 0.000 1.303 82 S CA 0.135 58.377 58.200 0.071 0.000 1.000 82 S CB 1.049 64.280 63.200 0.051 0.000 0.935 82 S HN 1.258 nan 8.310 nan 0.000 0.551 83 T N 0.941 115.533 114.554 0.063 0.000 3.033 83 T HA 0.469 4.819 4.350 0.000 0.000 0.362 83 T C -2.123 172.610 174.700 0.056 0.000 1.723 83 T CA -0.891 61.242 62.100 0.056 0.000 1.110 83 T CB 0.725 69.632 68.868 0.064 0.000 1.515 83 T HN 0.855 nan 8.240 nan 0.000 0.484 84 K N 2.957 123.381 120.400 0.040 0.000 2.548 84 K HA 0.876 5.196 4.320 0.000 0.000 0.282 84 K C -1.837 174.773 176.600 0.017 0.000 1.006 84 K CA -1.055 55.251 56.287 0.032 0.000 0.892 84 K CB 2.184 34.701 32.500 0.028 0.000 1.499 84 K HN 0.612 nan 8.250 nan 0.000 0.433 85 I N 1.117 121.690 120.570 0.005 0.000 2.775 85 I HA 0.288 4.458 4.170 0.000 0.000 0.295 85 I C -1.839 174.277 176.117 -0.001 0.000 1.287 85 I CA -0.846 60.453 61.300 -0.003 0.000 1.029 85 I CB 2.377 40.359 38.000 -0.029 0.000 1.282 85 I HN 0.832 nan 8.210 nan 0.000 0.426 86 N N 7.165 125.872 118.700 0.011 0.000 2.415 86 N HA 0.255 4.995 4.740 0.000 0.000 0.246 86 N C 0.545 176.066 175.510 0.019 0.000 1.078 86 N CA -0.035 53.023 53.050 0.013 0.000 0.942 86 N CB 0.951 39.446 38.487 0.013 0.000 1.140 86 N HN 0.725 nan 8.380 nan 0.000 0.501 87 L N 1.815 123.042 121.223 0.006 0.000 2.362 87 L HA -0.085 4.255 4.340 0.000 0.000 0.219 87 L C 1.151 178.038 176.870 0.029 0.000 1.134 87 L CA 0.563 55.407 54.840 0.007 0.000 0.807 87 L CB -0.084 41.968 42.059 -0.012 0.000 0.927 87 L HN 0.478 nan 8.230 nan 0.000 0.447 88 D N 0.309 120.719 120.400 0.017 0.000 2.178 88 D HA -0.175 4.465 4.640 0.000 0.000 0.201 88 D C 1.629 177.923 176.300 -0.011 0.000 0.980 88 D CA 0.904 54.908 54.000 0.006 0.000 0.842 88 D CB 0.034 40.831 40.800 -0.003 0.000 0.948 88 D HN 0.267 nan 8.370 nan 0.000 0.472 89 D N -0.579 119.817 120.400 -0.005 0.000 2.133 89 D HA -0.163 4.477 4.640 0.000 0.000 0.195 89 D C 1.181 177.312 176.300 -0.281 0.000 0.997 89 D CA 1.397 55.337 54.000 -0.099 0.000 0.840 89 D CB -0.117 40.717 40.800 0.057 0.000 0.947 89 D HN 0.466 nan 8.370 nan 0.000 0.452 90 H N -2.239 116.877 119.070 0.077 0.000 3.680 90 H HA 0.251 4.807 4.556 0.000 0.000 0.260 90 H C -0.208 175.224 175.328 0.173 0.000 1.183 90 H CA -0.485 55.647 56.048 0.139 0.000 1.159 90 H CB 1.155 31.085 29.762 0.281 0.000 1.567 90 H HN -0.071 nan 8.280 nan 0.000 0.648 91 I N 2.211 122.896 120.570 0.193 0.000 2.337 91 I HA 0.468 4.638 4.170 0.000 0.000 0.291 91 I C 0.504 176.670 176.117 0.081 0.000 1.046 91 I CA -0.399 60.982 61.300 0.135 0.000 1.324 91 I CB 0.088 38.127 38.000 0.065 0.000 1.409 91 I HN 0.129 nan 8.210 nan 0.000 0.494 92 A N 5.899 128.765 122.820 0.078 0.000 2.356 92 A HA 0.591 4.911 4.320 0.000 0.000 0.323 92 A C -0.117 177.489 177.584 0.036 0.000 1.119 92 A CA -0.718 51.345 52.037 0.042 0.000 0.790 92 A CB 1.067 20.085 19.000 0.030 0.000 1.273 92 A HN 0.634 nan 8.150 nan 0.000 0.452 93 N N 1.636 120.350 118.700 0.023 0.000 2.439 93 N HA 0.247 4.987 4.740 0.000 0.000 0.243 93 N C -1.041 174.479 175.510 0.017 0.000 1.088 93 N CA -0.256 52.806 53.050 0.020 0.000 0.940 93 N CB 0.083 38.578 38.487 0.015 0.000 1.180 93 N HN 0.364 nan 8.380 nan 0.000 0.505 94 I N 2.973 123.555 120.570 0.020 0.000 2.307 94 I HA 0.143 4.313 4.170 0.000 0.000 0.287 94 I C 0.485 176.611 176.117 0.015 0.000 1.054 94 I CA -0.282 61.028 61.300 0.016 0.000 1.218 94 I CB -0.142 37.868 38.000 0.018 0.000 1.398 94 I HN 0.647 nan 8.210 nan 0.000 0.475 95 D N 5.572 125.979 120.400 0.012 0.000 2.692 95 D HA -0.198 4.442 4.640 0.000 0.000 0.233 95 D C 1.242 177.550 176.300 0.013 0.000 1.172 95 D CA 1.562 55.569 54.000 0.011 0.000 0.636 95 D CB -0.587 40.219 40.800 0.010 0.000 1.028 95 D HN 1.091 nan 8.370 nan 0.000 0.419 96 G N -1.402 107.406 108.800 0.014 0.000 2.194 96 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 96 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 96 G C 0.432 175.343 174.900 0.018 0.000 0.987 96 G CA 0.274 45.383 45.100 0.015 0.000 0.635 96 G HN 0.718 nan 8.290 nan 0.000 0.520 97 T N 1.773 116.339 114.554 0.020 0.000 2.807 97 T HA 0.645 4.995 4.350 0.000 0.000 0.279 97 T C 0.397 175.114 174.700 0.028 0.000 0.993 97 T CA -0.576 61.538 62.100 0.024 0.000 0.970 97 T CB 2.006 70.889 68.868 0.025 0.000 0.950 97 T HN 0.360 nan 8.240 nan 0.000 0.441 98 L N 3.485 124.726 121.223 0.030 0.000 2.416 98 L HA 0.419 4.759 4.340 0.000 0.000 0.272 98 L C 0.625 177.525 176.870 0.050 0.000 1.161 98 L CA 0.026 54.887 54.840 0.036 0.000 0.845 98 L CB 0.257 42.334 42.059 0.030 0.000 1.119 98 L HN 0.335 nan 8.230 nan 0.000 0.464 99 K N 2.577 123.018 120.400 0.069 0.000 2.498 99 K HA 0.271 4.591 4.320 0.000 0.000 0.254 99 K C -1.464 175.235 176.600 0.164 0.000 0.933 99 K CA -0.866 55.477 56.287 0.094 0.000 0.806 99 K CB 2.581 35.119 32.500 0.063 0.000 1.301 99 K HN 0.239 nan 8.250 nan 0.000 0.432 100 Y N 3.801 124.111 120.300 0.017 0.000 2.404 100 Y HA 0.150 4.700 4.550 0.000 0.000 0.344 100 Y C 0.083 176.004 175.900 0.035 0.000 0.995 100 Y CA -0.406 57.709 58.100 0.024 0.000 1.201 100 Y CB 0.279 38.740 38.460 0.002 0.000 1.151 100 Y HN 0.656 nan 8.280 nan 0.000 0.517 101 E N 0.000 120.214 120.200 0.024 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 101 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440