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 3k1k_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGA LVQPGGSLRL ScAASGFPVN RYSMRWYRQA PGKEREWVAG DATA SEQUENCE MSAGDRSSYE DSVKGRFTIS RDDARNTVYL QLKPEDTAVY YcNVNVGFXX DATA SEQUENCE EYWGQGTQVT VSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.051 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 V N 3.119 122.940 119.914 -0.156 0.000 2.508 2 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 2 V C -0.190 175.772 176.094 -0.219 0.000 1.041 2 V CA 0.729 62.841 62.300 -0.314 0.000 1.016 2 V CB 1.060 32.257 31.823 -1.043 0.000 0.984 2 V HN 0.295 nan 8.190 nan 0.000 0.478 3 Q N 4.714 124.482 119.800 -0.054 0.000 2.340 3 Q HA 0.668 5.008 4.340 -0.000 0.000 0.276 3 Q C -2.106 173.929 176.000 0.058 0.000 1.048 3 Q CA -0.754 55.060 55.803 0.018 0.000 0.832 3 Q CB 2.278 31.028 28.738 0.020 0.000 1.373 3 Q HN 0.703 nan 8.270 nan 0.000 0.409 4 L N 3.114 124.385 121.223 0.081 0.000 2.410 4 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 4 L C -0.972 175.943 176.870 0.075 0.000 0.983 4 L CA -1.132 53.749 54.840 0.069 0.000 0.822 4 L CB 2.110 44.215 42.059 0.076 0.000 1.285 4 L HN 0.428 nan 8.230 nan 0.000 0.409 5 V N -0.166 119.777 119.914 0.048 0.000 2.409 5 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 5 V C -0.555 175.585 176.094 0.077 0.000 1.017 5 V CA -0.852 61.487 62.300 0.066 0.000 0.841 5 V CB 1.195 33.048 31.823 0.050 0.000 1.003 5 V HN 0.653 nan 8.190 nan 0.000 0.426 6 E N 2.500 122.771 120.200 0.119 0.000 2.259 6 E HA 0.610 4.959 4.350 -0.000 0.000 0.281 6 E C 0.053 176.739 176.600 0.143 0.000 1.037 6 E CA 0.129 56.640 56.400 0.185 0.000 0.854 6 E CB 1.305 31.167 29.700 0.270 0.000 1.051 6 E HN 0.777 nan 8.360 nan 0.000 0.409 7 S N 1.006 116.792 115.700 0.143 0.000 2.766 7 S HA 0.701 5.171 4.470 -0.000 0.000 0.307 7 S C 0.838 175.484 174.600 0.075 0.000 1.121 7 S CA -0.461 57.795 58.200 0.093 0.000 0.980 7 S CB 1.562 64.810 63.200 0.080 0.000 1.159 7 S HN 0.827 nan 8.310 nan 0.000 0.546 8 G N 0.029 108.854 108.800 0.042 0.000 2.179 8 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.257 8 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.257 8 G C 0.350 175.232 174.900 -0.031 0.000 1.010 8 G CA 0.001 45.108 45.100 0.011 0.000 0.736 8 G HN 1.012 nan 8.290 nan 0.000 0.513 9 G N -1.257 107.526 108.800 -0.028 0.000 2.537 9 G HA2 0.955 4.915 3.960 -0.000 0.000 0.273 9 G HA3 0.955 4.915 3.960 -0.000 0.000 0.273 9 G C 0.172 175.046 174.900 -0.043 0.000 1.189 9 G CA 0.891 45.955 45.100 -0.060 0.000 0.881 9 G HN 1.784 nan 8.290 nan 0.000 0.535 10 A N -0.119 122.670 122.820 -0.052 0.000 2.775 10 A HA 0.648 4.968 4.320 -0.000 0.000 0.305 10 A C -1.743 175.823 177.584 -0.031 0.000 1.082 10 A CA -0.537 51.480 52.037 -0.034 0.000 0.591 10 A CB 0.253 19.233 19.000 -0.033 0.000 1.472 10 A HN 1.307 nan 8.150 nan 0.000 0.636 11 L N 0.397 121.607 121.223 -0.022 0.000 2.342 11 L HA 0.871 5.211 4.340 -0.000 0.000 0.271 11 L C -0.960 175.900 176.870 -0.018 0.000 1.008 11 L CA -0.780 54.051 54.840 -0.015 0.000 0.818 11 L CB 1.926 43.981 42.059 -0.006 0.000 1.296 11 L HN 1.314 nan 8.230 nan 0.000 0.427 12 V N 0.895 120.801 119.914 -0.013 0.000 3.204 12 V HA 0.492 4.611 4.120 -0.000 0.000 0.298 12 V C -1.277 174.814 176.094 -0.005 0.000 1.328 12 V CA -0.934 61.358 62.300 -0.014 0.000 1.035 12 V CB 1.529 33.337 31.823 -0.024 0.000 1.095 12 V HN 0.891 nan 8.190 nan 0.000 0.442 13 Q N 1.030 120.827 119.800 -0.005 0.000 2.235 13 Q HA 0.698 5.038 4.340 -0.000 0.000 0.256 13 Q C -2.788 173.213 176.000 0.001 0.000 0.951 13 Q CA -2.065 53.737 55.803 -0.001 0.000 0.890 13 Q CB 1.518 30.255 28.738 -0.002 0.000 1.279 13 Q HN 0.548 nan 8.270 nan 0.000 0.444 14 P HA -0.065 nan 4.420 nan 0.000 0.257 14 P C 0.542 177.841 177.300 -0.000 0.000 1.162 14 P CA 1.913 65.016 63.100 0.005 0.000 0.762 14 P CB 0.211 31.913 31.700 0.005 0.000 0.753 15 G N 1.936 110.736 108.800 -0.001 0.000 2.232 15 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.226 15 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.226 15 G C 0.615 175.511 174.900 -0.007 0.000 0.996 15 G CA -0.164 44.932 45.100 -0.006 0.000 0.626 15 G HN 0.875 nan 8.290 nan 0.000 0.509 16 G N -0.126 108.671 108.800 -0.005 0.000 2.535 16 G HA2 0.754 4.714 3.960 -0.000 0.000 0.282 16 G HA3 0.754 4.714 3.960 -0.000 0.000 0.282 16 G C 0.253 175.147 174.900 -0.010 0.000 1.350 16 G CA 0.971 46.065 45.100 -0.011 0.000 1.039 16 G HN 1.808 nan 8.290 nan 0.000 0.509 17 S N -1.997 113.689 115.700 -0.023 0.000 2.596 17 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 17 S C -1.401 173.162 174.600 -0.062 0.000 1.155 17 S CA -0.705 57.476 58.200 -0.032 0.000 0.827 17 S CB 2.035 65.222 63.200 -0.022 0.000 1.130 17 S HN 1.323 nan 8.310 nan 0.000 0.467 18 L N 0.230 121.394 121.223 -0.098 0.000 2.775 18 L HA 0.728 5.067 4.340 -0.000 0.000 0.263 18 L C -1.485 175.278 176.870 -0.178 0.000 1.017 18 L CA -0.454 54.307 54.840 -0.132 0.000 0.891 18 L CB 2.168 44.134 42.059 -0.154 0.000 1.482 18 L HN 1.052 nan 8.230 nan 0.000 0.410 19 R N 2.995 123.400 120.500 -0.158 0.000 2.435 19 R HA 0.692 5.032 4.340 -0.000 0.000 0.308 19 R C -1.701 174.518 176.300 -0.134 0.000 0.975 19 R CA -0.606 55.400 56.100 -0.157 0.000 0.867 19 R CB 0.853 31.094 30.300 -0.097 0.000 1.171 19 R HN 0.731 nan 8.270 nan 0.000 0.470 20 L N 3.224 124.297 121.223 -0.251 0.000 2.395 20 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 20 L C 0.336 177.265 176.870 0.098 0.000 1.133 20 L CA -0.543 54.182 54.840 -0.193 0.000 0.812 20 L CB 1.528 43.243 42.059 -0.574 0.000 1.125 20 L HN 0.724 nan 8.230 nan 0.000 0.452 21 S N 0.357 116.195 115.700 0.230 0.000 2.664 21 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 21 S C -0.639 174.161 174.600 0.334 0.000 1.099 21 S CA -0.866 57.490 58.200 0.259 0.000 1.003 21 S CB 2.034 65.358 63.200 0.206 0.000 1.092 21 S HN 0.751 nan 8.310 nan 0.000 0.525 22 c N 1.752 120.418 118.600 0.109 0.000 2.919 22 c HA 0.737 5.307 4.570 -0.000 0.000 0.337 22 c C 0.077 174.116 174.090 -0.086 0.000 1.039 22 c CA -0.308 56.030 56.329 0.014 0.000 1.373 22 c CB -0.847 41.544 42.510 -0.198 0.000 1.843 22 c HN 1.167 nan 8.230 nan 0.000 0.493 23 A N 4.250 127.041 122.820 -0.048 0.000 2.366 23 A HA 0.773 5.092 4.320 -0.000 0.000 0.272 23 A C 0.377 177.909 177.584 -0.086 0.000 1.135 23 A CA 0.427 52.419 52.037 -0.074 0.000 0.804 23 A CB 0.463 19.442 19.000 -0.035 0.000 1.064 23 A HN 2.006 nan 8.150 nan 0.000 0.499 24 A N 2.511 125.239 122.820 -0.155 0.000 2.365 24 A HA 0.830 5.150 4.320 -0.000 0.000 0.318 24 A C 0.037 177.438 177.584 -0.305 0.000 1.091 24 A CA -0.058 51.843 52.037 -0.227 0.000 0.763 24 A CB 1.135 19.905 19.000 -0.383 0.000 1.248 24 A HN 1.692 nan 8.150 nan 0.000 0.442 25 S N -0.037 115.514 115.700 -0.249 0.000 2.588 25 S HA 0.801 5.271 4.470 -0.000 0.000 0.275 25 S C 0.509 175.029 174.600 -0.133 0.000 1.130 25 S CA -0.135 57.938 58.200 -0.211 0.000 0.855 25 S CB 1.442 64.581 63.200 -0.102 0.000 1.116 25 S HN 2.571 nan 8.310 nan 0.000 0.472 26 G N 0.085 108.826 108.800 -0.099 0.000 2.195 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.246 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.246 26 G C -0.182 174.783 174.900 0.109 0.000 0.984 26 G CA 0.458 45.561 45.100 0.005 0.000 0.633 26 G HN 1.977 nan 8.290 nan 0.000 0.525 27 F N -1.973 117.903 119.950 -0.123 0.000 2.799 27 F HA 0.711 5.238 4.527 -0.000 0.000 0.316 27 F C -3.176 172.614 175.800 -0.016 0.000 1.155 27 F CA -2.287 55.663 58.000 -0.083 0.000 0.916 27 F CB 0.549 39.398 39.000 -0.252 0.000 1.294 27 F HN 0.006 nan 8.300 nan 0.000 0.447 28 P HA 0.321 nan 4.420 nan 0.000 0.294 28 P C 0.627 177.980 177.300 0.089 0.000 1.294 28 P CA -0.552 62.523 63.100 -0.041 0.000 0.827 28 P CB 1.752 33.495 31.700 0.073 0.000 0.992 29 V N -0.169 119.701 119.914 -0.074 0.000 3.241 29 V HA -0.106 4.013 4.120 -0.000 0.000 0.269 29 V C 0.992 177.174 176.094 0.147 0.000 1.151 29 V CA 1.538 63.894 62.300 0.093 0.000 1.158 29 V CB -1.543 30.270 31.823 -0.017 0.000 0.764 29 V HN 0.529 nan 8.190 nan 0.000 0.508 30 N N 0.239 119.000 118.700 0.102 0.000 2.251 30 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 30 N C 1.222 176.758 175.510 0.045 0.000 1.124 30 N CA -0.100 52.992 53.050 0.069 0.000 0.843 30 N CB -0.053 38.457 38.487 0.038 0.000 1.024 30 N HN 0.438 nan 8.380 nan 0.000 0.501 31 R N -0.740 119.807 120.500 0.078 0.000 2.509 31 R HA 0.233 4.573 4.340 -0.000 0.000 0.297 31 R C -0.697 175.350 176.300 -0.422 0.000 0.951 31 R CA -0.007 56.010 56.100 -0.139 0.000 1.103 31 R CB 0.369 30.578 30.300 -0.152 0.000 1.283 31 R HN 0.199 nan 8.270 nan 0.000 0.534 32 Y N 0.214 120.560 120.300 0.077 0.000 2.524 32 Y HA 0.218 4.768 4.550 -0.000 0.000 0.347 32 Y C 0.301 176.220 175.900 0.031 0.000 1.005 32 Y CA -1.094 57.021 58.100 0.024 0.000 1.025 32 Y CB 1.728 40.169 38.460 -0.032 0.000 1.275 32 Y HN -0.119 nan 8.280 nan 0.000 0.460 33 S N 2.954 118.733 115.700 0.132 0.000 2.564 33 S HA 0.636 5.106 4.470 -0.000 0.000 0.278 33 S C -0.489 174.164 174.600 0.088 0.000 1.333 33 S CA -0.552 57.701 58.200 0.088 0.000 1.048 33 S CB 0.473 63.699 63.200 0.042 0.000 0.900 33 S HN 0.621 nan 8.310 nan 0.000 0.505 34 M N 2.302 121.954 119.600 0.087 0.000 2.464 34 M HA 0.496 4.976 4.480 -0.000 0.000 0.308 34 M C -0.315 176.026 176.300 0.069 0.000 1.127 34 M CA -0.435 54.894 55.300 0.050 0.000 0.913 34 M CB 2.626 35.255 32.600 0.049 0.000 1.689 34 M HN 0.723 nan 8.290 nan 0.000 0.445 35 R N 0.621 121.148 120.500 0.045 0.000 2.854 35 R HA 0.612 4.952 4.340 -0.000 0.000 0.271 35 R C -1.903 174.457 176.300 0.100 0.000 0.994 35 R CA -0.595 55.627 56.100 0.205 0.000 0.945 35 R CB 2.319 32.857 30.300 0.397 0.000 1.194 35 R HN 0.597 nan 8.270 nan 0.000 0.476 36 W N 0.935 122.400 121.300 0.276 0.000 2.632 36 W HA 0.466 5.126 4.660 -0.000 0.000 0.328 36 W C -0.686 175.996 176.519 0.272 0.000 1.044 36 W CA -0.240 57.282 57.345 0.294 0.000 1.225 36 W CB 1.138 30.702 29.460 0.173 0.000 1.396 36 W HN 0.396 nan 8.180 nan 0.000 0.499 37 Y N 1.465 122.099 120.300 0.558 0.000 2.602 37 Y HA 0.638 5.188 4.550 -0.000 0.000 0.342 37 Y C 0.146 176.209 175.900 0.271 0.000 1.029 37 Y CA -1.530 56.826 58.100 0.427 0.000 1.080 37 Y CB 2.234 41.038 38.460 0.573 0.000 1.284 37 Y HN 0.326 nan 8.280 nan 0.000 0.485 38 R N 1.278 121.893 120.500 0.192 0.000 2.651 38 R HA 0.507 4.847 4.340 -0.000 0.000 0.278 38 R C -1.974 174.323 176.300 -0.004 0.000 1.010 38 R CA -1.047 54.934 56.100 -0.199 0.000 0.896 38 R CB 2.145 31.859 30.300 -0.977 0.000 1.211 38 R HN 0.723 nan 8.270 nan 0.000 0.456 39 Q N 2.144 121.953 119.800 0.016 0.000 2.341 39 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 39 Q C -1.343 174.656 176.000 -0.001 0.000 1.013 39 Q CA -0.581 55.257 55.803 0.059 0.000 0.798 39 Q CB 2.119 30.949 28.738 0.154 0.000 1.253 39 Q HN 0.785 nan 8.270 nan 0.000 0.457 40 A N 4.932 127.752 122.820 0.000 0.000 2.303 40 A HA 0.667 4.987 4.320 -0.000 0.000 0.317 40 A C -2.446 175.149 177.584 0.017 0.000 1.149 40 A CA -1.683 50.357 52.037 0.006 0.000 0.822 40 A CB 0.393 19.401 19.000 0.013 0.000 1.131 40 A HN 0.562 nan 8.150 nan 0.000 0.493 41 P HA 0.192 nan 4.420 nan 0.000 0.261 41 P C 0.977 178.287 177.300 0.017 0.000 1.183 41 P CA 2.066 65.176 63.100 0.017 0.000 0.761 41 P CB 0.430 32.141 31.700 0.018 0.000 0.785 42 G N 1.721 110.529 108.800 0.014 0.000 2.155 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 42 G C -0.021 174.889 174.900 0.016 0.000 0.983 42 G CA -0.020 45.088 45.100 0.013 0.000 0.676 42 G HN 0.528 nan 8.290 nan 0.000 0.528 43 K N 0.442 120.854 120.400 0.019 0.000 2.318 43 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 43 K C 0.216 176.832 176.600 0.027 0.000 0.942 43 K CA -0.864 55.438 56.287 0.025 0.000 0.808 43 K CB 1.867 34.384 32.500 0.029 0.000 1.189 43 K HN 0.402 nan 8.250 nan 0.000 0.428 44 E N 1.446 121.666 120.200 0.034 0.000 2.418 44 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 44 E C 0.125 176.760 176.600 0.059 0.000 1.070 44 E CA 0.061 56.484 56.400 0.039 0.000 0.931 44 E CB 0.685 30.416 29.700 0.051 0.000 0.954 44 E HN 0.211 nan 8.360 nan 0.000 0.439 45 R N 1.942 122.475 120.500 0.055 0.000 2.537 45 R HA -0.002 4.338 4.340 -0.000 0.000 0.280 45 R C -0.285 176.157 176.300 0.238 0.000 1.058 45 R CA 0.215 56.380 56.100 0.108 0.000 1.057 45 R CB 0.415 30.709 30.300 -0.010 0.000 0.973 45 R HN 0.635 nan 8.270 nan 0.000 0.438 46 E N 3.464 123.840 120.200 0.294 0.000 2.317 46 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 46 E C -1.530 175.195 176.600 0.207 0.000 0.885 46 E CA -1.070 55.498 56.400 0.280 0.000 0.760 46 E CB 0.916 30.707 29.700 0.151 0.000 1.227 46 E HN 0.578 nan 8.360 nan 0.000 0.434 47 W N 3.814 124.985 121.300 -0.214 0.000 2.238 47 W HA 0.306 4.966 4.660 -0.000 0.000 0.321 47 W C -0.511 175.896 176.519 -0.187 0.000 1.293 47 W CA -0.060 56.879 57.345 -0.677 0.000 1.204 47 W CB 1.172 30.254 29.460 -0.630 0.000 1.167 47 W HN 0.417 nan 8.180 nan 0.000 0.553 48 V N 4.426 123.745 119.914 -0.992 0.000 2.854 48 V HA 0.504 4.624 4.120 -0.000 0.000 0.236 48 V C 0.623 176.101 176.094 -1.026 0.000 1.157 48 V CA 0.728 62.621 62.300 -0.678 0.000 1.187 48 V CB -0.579 31.193 31.823 -0.086 0.000 0.949 48 V HN 0.720 nan 8.190 nan 0.000 0.488 49 A N -0.863 121.424 122.820 -0.888 0.000 2.589 49 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 49 A C -0.514 177.166 177.584 0.160 0.000 1.062 49 A CA 0.172 51.972 52.037 -0.395 0.000 0.686 49 A CB 1.611 20.590 19.000 -0.035 0.000 1.282 49 A HN 0.620 nan 8.150 nan 0.000 0.404 50 G N -0.016 108.939 108.800 0.258 0.000 2.696 50 G HA2 0.621 4.581 3.960 -0.000 0.000 0.295 50 G HA3 0.621 4.581 3.960 -0.000 0.000 0.295 50 G C -0.695 174.280 174.900 0.125 0.000 1.398 50 G CA -0.059 45.225 45.100 0.308 0.000 0.920 50 G HN 0.976 nan 8.290 nan 0.000 0.492 51 M N 0.203 119.876 119.600 0.121 0.000 2.385 51 M HA 0.465 4.945 4.480 -0.000 0.000 0.241 51 M C 1.809 178.154 176.300 0.075 0.000 0.892 51 M CA -0.019 55.333 55.300 0.088 0.000 1.530 51 M CB 1.513 34.176 32.600 0.106 0.000 1.325 51 M HN 0.657 nan 8.290 nan 0.000 0.803 52 S N -0.118 115.595 115.700 0.021 0.000 2.468 52 S HA 0.207 4.677 4.470 -0.000 0.000 0.226 52 S C 1.709 176.316 174.600 0.012 0.000 1.051 52 S CA 0.429 58.640 58.200 0.017 0.000 0.943 52 S CB -0.528 62.649 63.200 -0.039 0.000 0.810 52 S HN 0.695 nan 8.310 nan 0.000 0.509 53 A N 1.489 124.311 122.820 0.003 0.000 2.015 53 A HA 0.424 4.744 4.320 -0.000 0.000 0.219 53 A C 2.003 179.602 177.584 0.025 0.000 1.163 53 A CA 1.273 53.314 52.037 0.007 0.000 0.646 53 A CB -1.403 17.598 19.000 0.002 0.000 0.806 53 A HN 1.651 nan 8.150 nan 0.000 0.448 54 G N -0.336 108.486 108.800 0.037 0.000 2.141 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 54 G C 0.374 175.305 174.900 0.052 0.000 0.984 54 G CA 0.857 45.989 45.100 0.052 0.000 0.660 54 G HN 0.780 nan 8.290 nan 0.000 0.525 55 D N -0.537 119.888 120.400 0.042 0.000 2.350 55 D HA 0.123 4.763 4.640 -0.000 0.000 0.213 55 D C 0.998 177.327 176.300 0.048 0.000 1.031 55 D CA 0.225 54.250 54.000 0.042 0.000 0.861 55 D CB 0.397 41.215 40.800 0.030 0.000 0.926 55 D HN 0.520 nan 8.370 nan 0.000 0.520 56 R N -0.045 120.485 120.500 0.050 0.000 2.725 56 R HA 0.552 4.892 4.340 -0.000 0.000 0.277 56 R C -0.881 175.455 176.300 0.061 0.000 0.987 56 R CA -0.580 55.554 56.100 0.056 0.000 0.901 56 R CB 2.304 32.630 30.300 0.044 0.000 1.207 56 R HN 0.103 nan 8.270 nan 0.000 0.463 57 S N -0.028 115.713 115.700 0.067 0.000 2.627 57 S HA 0.760 5.230 4.470 -0.000 0.000 0.283 57 S C -0.867 173.724 174.600 -0.016 0.000 1.127 57 S CA -0.807 57.401 58.200 0.014 0.000 0.863 57 S CB 2.252 65.449 63.200 -0.005 0.000 1.121 57 S HN 0.446 nan 8.310 nan 0.000 0.479 58 S N 0.031 115.639 115.700 -0.154 0.000 2.588 58 S HA 0.787 5.257 4.470 -0.000 0.000 0.275 58 S C -1.949 172.468 174.600 -0.304 0.000 1.130 58 S CA -0.685 57.521 58.200 0.011 0.000 0.855 58 S CB 0.913 64.285 63.200 0.286 0.000 1.116 58 S HN 0.709 nan 8.310 nan 0.000 0.472 59 Y N 0.670 121.089 120.300 0.198 0.000 2.562 59 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 59 Y C 0.119 175.914 175.900 -0.175 0.000 1.045 59 Y CA -1.283 56.743 58.100 -0.124 0.000 1.028 59 Y CB 1.172 39.613 38.460 -0.031 0.000 1.297 59 Y HN 0.770 nan 8.280 nan 0.000 0.463 60 E N 1.147 121.158 120.200 -0.316 0.000 2.398 60 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 60 E C -0.361 176.264 176.600 0.042 0.000 1.046 60 E CA -0.314 56.049 56.400 -0.061 0.000 0.908 60 E CB 0.915 30.546 29.700 -0.116 0.000 0.963 60 E HN 0.614 nan 8.360 nan 0.000 0.431 61 D N 1.976 122.428 120.400 0.087 0.000 2.133 61 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 61 D C 1.788 178.083 176.300 -0.009 0.000 0.997 61 D CA 2.156 56.187 54.000 0.051 0.000 0.840 61 D CB -0.219 40.616 40.800 0.059 0.000 0.947 61 D HN 0.616 nan 8.370 nan 0.000 0.452 62 S N -0.011 115.680 115.700 -0.015 0.000 2.595 62 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 62 S C 1.686 176.199 174.600 -0.144 0.000 0.974 62 S CA 0.707 58.876 58.200 -0.052 0.000 0.942 62 S CB 0.006 63.197 63.200 -0.016 0.000 0.766 62 S HN 0.277 nan 8.310 nan 0.000 0.536 63 V N -3.813 115.989 119.914 -0.186 0.000 3.392 63 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 63 V C -0.121 175.722 176.094 -0.419 0.000 1.561 63 V CA -0.718 61.313 62.300 -0.448 0.000 1.056 63 V CB -0.399 31.119 31.823 -0.508 0.000 0.882 63 V HN 0.160 nan 8.190 nan 0.000 0.440 64 K N 2.345 122.613 120.400 -0.220 0.000 2.361 64 K HA 0.483 4.803 4.320 -0.000 0.000 0.283 64 K C 1.094 177.534 176.600 -0.268 0.000 1.078 64 K CA 0.909 57.063 56.287 -0.221 0.000 1.041 64 K CB 0.254 32.717 32.500 -0.061 0.000 0.932 64 K HN 0.829 nan 8.250 nan 0.000 0.462 65 G N 3.069 111.652 108.800 -0.362 0.000 2.318 65 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.172 65 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.172 65 G C 0.773 175.523 174.900 -0.250 0.000 1.002 65 G CA -0.445 44.501 45.100 -0.258 0.000 0.697 65 G HN 0.589 nan 8.290 nan 0.000 0.483 66 R N -1.022 119.267 120.500 -0.351 0.000 2.342 66 R HA 0.429 4.768 4.340 -0.000 0.000 0.204 66 R C 0.083 176.328 176.300 -0.092 0.000 0.882 66 R CA 0.144 56.071 56.100 -0.289 0.000 1.041 66 R CB 0.417 30.455 30.300 -0.438 0.000 1.188 66 R HN 0.219 nan 8.270 nan 0.000 0.598 67 F N 0.800 120.616 119.950 -0.222 0.000 2.425 67 F HA 0.460 4.987 4.527 -0.000 0.000 0.331 67 F C 0.246 175.910 175.800 -0.227 0.000 1.085 67 F CA -1.296 56.597 58.000 -0.178 0.000 1.028 67 F CB 1.827 40.782 39.000 -0.074 0.000 1.177 67 F HN -0.317 nan 8.300 nan 0.000 0.487 68 T N 4.039 118.696 114.554 0.172 0.000 2.890 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 68 T C -0.464 174.410 174.700 0.290 0.000 0.993 68 T CA -0.385 61.847 62.100 0.220 0.000 0.979 68 T CB 1.135 70.066 68.868 0.104 0.000 0.967 68 T HN 0.509 nan 8.240 nan 0.000 0.441 69 I N 3.984 124.818 120.570 0.440 0.000 2.428 69 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 69 I C 0.180 176.458 176.117 0.268 0.000 1.019 69 I CA 0.287 61.772 61.300 0.307 0.000 1.351 69 I CB 0.558 38.717 38.000 0.265 0.000 1.412 69 I HN 0.790 nan 8.210 nan 0.000 0.513 70 S N 6.820 122.694 115.700 0.291 0.000 2.671 70 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 70 S C -0.899 173.894 174.600 0.321 0.000 1.165 70 S CA -1.055 57.306 58.200 0.269 0.000 0.822 70 S CB 2.095 65.431 63.200 0.227 0.000 1.150 70 S HN 0.879 nan 8.310 nan 0.000 0.479 71 R N -0.331 120.332 120.500 0.272 0.000 2.739 71 R HA 0.743 5.083 4.340 -0.000 0.000 0.271 71 R C -2.281 174.159 176.300 0.234 0.000 1.010 71 R CA -0.717 55.515 56.100 0.219 0.000 0.897 71 R CB 1.420 31.793 30.300 0.121 0.000 1.236 71 R HN 0.579 nan 8.270 nan 0.000 0.466 72 D N 0.859 121.384 120.400 0.208 0.000 2.462 72 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 72 D C -0.424 175.923 176.300 0.078 0.000 1.122 72 D CA -0.484 53.619 54.000 0.172 0.000 0.864 72 D CB 1.552 42.509 40.800 0.262 0.000 1.098 72 D HN 0.550 nan 8.370 nan 0.000 0.541 73 D N 2.688 123.122 120.400 0.057 0.000 2.144 73 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 73 D C 1.722 178.026 176.300 0.006 0.000 0.978 73 D CA 1.030 55.044 54.000 0.024 0.000 0.833 73 D CB 0.118 40.934 40.800 0.027 0.000 0.961 73 D HN 0.556 nan 8.370 nan 0.000 0.470 74 A N 0.517 123.349 122.820 0.019 0.000 2.014 74 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 74 A C 2.038 179.623 177.584 0.002 0.000 1.163 74 A CA 0.739 52.782 52.037 0.009 0.000 0.652 74 A CB -0.168 18.842 19.000 0.018 0.000 0.808 74 A HN 0.066 nan 8.150 nan 0.000 0.449 75 R N -1.337 119.172 120.500 0.016 0.000 2.334 75 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 75 R C 0.027 176.304 176.300 -0.039 0.000 0.905 75 R CA 0.206 56.312 56.100 0.009 0.000 1.064 75 R CB -0.045 30.291 30.300 0.061 0.000 1.046 75 R HN 0.475 nan 8.270 nan 0.000 0.508 76 N N 1.088 119.751 118.700 -0.063 0.000 2.714 76 N HA -0.150 4.590 4.740 -0.000 0.000 0.252 76 N C -1.606 173.810 175.510 -0.157 0.000 1.014 76 N CA 1.138 54.109 53.050 -0.132 0.000 0.735 76 N CB -0.586 37.785 38.487 -0.193 0.000 0.924 76 N HN 0.095 nan 8.380 nan 0.000 0.540 77 T N -0.700 113.769 114.554 -0.141 0.000 2.886 77 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 77 T C -0.173 174.309 174.700 -0.364 0.000 1.012 77 T CA -0.591 61.350 62.100 -0.265 0.000 0.982 77 T CB 2.141 70.822 68.868 -0.311 0.000 1.018 77 T HN -0.053 nan 8.240 nan 0.000 0.451 78 V N 3.152 122.855 119.914 -0.351 0.000 2.630 78 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 78 V C -1.187 174.781 176.094 -0.209 0.000 1.046 78 V CA -0.801 61.391 62.300 -0.180 0.000 0.934 78 V CB 1.143 32.959 31.823 -0.013 0.000 1.003 78 V HN 0.812 nan 8.190 nan 0.000 0.451 79 Y N 3.137 123.648 120.300 0.352 0.000 2.570 79 Y HA 0.773 5.323 4.550 -0.000 0.000 0.345 79 Y C -0.466 175.540 175.900 0.177 0.000 1.014 79 Y CA -1.092 57.171 58.100 0.271 0.000 1.063 79 Y CB 1.930 40.458 38.460 0.114 0.000 1.272 79 Y HN 0.478 nan 8.280 nan 0.000 0.477 80 L N 2.462 123.648 121.223 -0.061 0.000 2.404 80 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 80 L C -1.048 175.630 176.870 -0.321 0.000 0.980 80 L CA -0.589 54.007 54.840 -0.407 0.000 0.836 80 L CB 1.527 42.839 42.059 -1.245 0.000 1.238 80 L HN 0.681 nan 8.230 nan 0.000 0.408 81 Q N 4.290 123.999 119.800 -0.152 0.000 2.222 81 Q HA 0.836 5.176 4.340 -0.000 0.000 0.252 81 Q C -1.845 174.092 176.000 -0.104 0.000 0.926 81 Q CA -0.110 55.624 55.803 -0.114 0.000 0.899 81 Q CB 1.455 30.176 28.738 -0.028 0.000 1.250 81 Q HN 0.742 nan 8.270 nan 0.000 0.441 82 L N 3.004 124.246 121.223 0.031 0.000 2.676 82 L HA 0.416 4.756 4.340 -0.000 0.000 0.262 82 L C -0.958 175.933 176.870 0.034 0.000 0.932 82 L CA -0.578 54.298 54.840 0.061 0.000 0.932 82 L CB 2.092 44.184 42.059 0.056 0.000 1.355 82 L HN 0.618 nan 8.230 nan 0.000 0.421 83 K N 2.884 123.309 120.400 0.042 0.000 2.106 83 K HA 0.468 4.788 4.320 -0.000 0.000 0.246 83 K C -1.853 174.774 176.600 0.046 0.000 0.987 83 K CA -1.696 54.607 56.287 0.028 0.000 0.904 83 K CB 1.361 33.867 32.500 0.010 0.000 1.071 83 K HN 0.152 nan 8.250 nan 0.000 0.453 84 P HA -0.131 nan 4.420 nan 0.000 0.219 84 P C 0.083 177.414 177.300 0.051 0.000 1.150 84 P CA 1.179 64.302 63.100 0.039 0.000 0.814 84 P CB 0.160 31.875 31.700 0.026 0.000 0.787 85 E N -0.175 120.053 120.200 0.047 0.000 2.396 85 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 85 E C 0.601 177.254 176.600 0.088 0.000 1.023 85 E CA 0.790 57.222 56.400 0.054 0.000 0.857 85 E CB -0.634 29.089 29.700 0.039 0.000 0.775 85 E HN 0.396 nan 8.360 nan 0.000 0.525 86 D N 0.720 121.195 120.400 0.124 0.000 2.358 86 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 86 D C -0.253 176.177 176.300 0.216 0.000 1.123 86 D CA 0.269 54.399 54.000 0.216 0.000 0.833 86 D CB 0.338 41.321 40.800 0.304 0.000 0.946 86 D HN -0.010 nan 8.370 nan 0.000 0.505 87 T N 1.244 115.879 114.554 0.134 0.000 2.794 87 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 87 T C 0.237 174.994 174.700 0.095 0.000 0.949 87 T CA -0.329 61.841 62.100 0.117 0.000 1.101 87 T CB 1.585 70.495 68.868 0.070 0.000 0.905 87 T HN 0.195 nan 8.240 nan 0.000 0.516 88 A N 2.571 125.460 122.820 0.114 0.000 2.481 88 A HA 0.547 4.866 4.320 -0.000 0.000 0.295 88 A C -1.142 176.465 177.584 0.038 0.000 0.986 88 A CA -0.897 51.147 52.037 0.011 0.000 0.617 88 A CB 0.452 19.360 19.000 -0.153 0.000 1.364 88 A HN 0.594 nan 8.150 nan 0.000 0.452 89 V N 0.859 120.739 119.914 -0.057 0.000 2.546 89 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 89 V C -0.851 175.087 176.094 -0.260 0.000 1.050 89 V CA 0.049 62.277 62.300 -0.120 0.000 0.981 89 V CB 0.772 32.456 31.823 -0.233 0.000 0.990 89 V HN 0.670 nan 8.190 nan 0.000 0.474 90 Y N 3.907 124.073 120.300 -0.223 0.000 2.335 90 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 90 Y C -0.394 175.530 175.900 0.039 0.000 0.977 90 Y CA -0.546 57.563 58.100 0.016 0.000 1.114 90 Y CB 1.492 39.974 38.460 0.037 0.000 1.182 90 Y HN 0.541 nan 8.280 nan 0.000 0.463 91 Y N 1.748 122.369 120.300 0.535 0.000 2.446 91 Y HA 0.549 5.099 4.550 -0.000 0.000 0.345 91 Y C 0.202 176.313 175.900 0.353 0.000 0.984 91 Y CA -1.445 56.921 58.100 0.443 0.000 1.058 91 Y CB 1.180 39.868 38.460 0.379 0.000 1.220 91 Y HN 0.700 nan 8.280 nan 0.000 0.455 92 c N 1.224 119.855 118.600 0.051 0.000 2.362 92 c HA 0.735 5.305 4.570 -0.000 0.000 0.363 92 c C -0.320 173.742 174.090 -0.047 0.000 1.220 92 c CA -0.574 55.538 56.329 -0.360 0.000 2.379 92 c CB 1.284 43.194 42.510 -1.000 0.000 2.351 92 c HN 0.947 nan 8.230 nan 0.000 0.582 93 N N -0.103 118.486 118.700 -0.186 0.000 2.431 93 N HA 0.605 5.345 4.740 -0.000 0.000 0.275 93 N C -2.197 173.148 175.510 -0.275 0.000 1.091 93 N CA -0.100 52.740 53.050 -0.350 0.000 0.922 93 N CB 2.381 40.565 38.487 -0.505 0.000 1.666 93 N HN 0.889 nan 8.380 nan 0.000 0.484 94 V N 2.547 122.258 119.914 -0.339 0.000 3.147 94 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 94 V C -1.535 174.360 176.094 -0.332 0.000 1.209 94 V CA -0.770 61.330 62.300 -0.333 0.000 1.023 94 V CB 2.315 33.831 31.823 -0.512 0.000 1.059 94 V HN 0.800 nan 8.190 nan 0.000 0.435 95 N N 3.476 122.001 118.700 -0.292 0.000 2.524 95 N HA 0.472 5.212 4.740 -0.000 0.000 0.261 95 N C -1.551 173.806 175.510 -0.255 0.000 0.998 95 N CA -0.082 52.849 53.050 -0.198 0.000 0.915 95 N CB 1.701 40.110 38.487 -0.131 0.000 1.187 95 N HN 0.437 nan 8.380 nan 0.000 0.507 96 V N 3.231 122.988 119.914 -0.261 0.000 2.320 96 V HA 0.462 4.582 4.120 -0.000 0.000 0.268 96 V C 1.261 177.312 176.094 -0.071 0.000 1.021 96 V CA 0.071 62.155 62.300 -0.360 0.000 0.813 96 V CB 0.381 31.766 31.823 -0.732 0.000 1.054 96 V HN 0.907 nan 8.190 nan 0.000 0.444 97 G N 4.481 113.226 108.800 -0.091 0.000 5.229 97 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.250 97 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.250 97 G C 0.006 174.683 174.900 -0.370 0.000 1.380 97 G CA 0.792 45.766 45.100 -0.211 0.000 0.933 97 G HN 0.475 nan 8.290 nan 0.000 0.731 102 Y N 1.683 121.753 120.300 -0.382 0.000 2.485 102 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 102 Y C -0.562 175.058 175.900 -0.467 0.000 0.998 102 Y CA -0.465 57.458 58.100 -0.295 0.000 1.059 102 Y CB 1.435 39.768 38.460 -0.213 0.000 1.234 102 Y HN 0.418 nan 8.280 nan 0.000 0.461 103 W N -0.147 121.178 121.300 0.042 0.000 2.992 103 W HA 0.720 5.380 4.660 -0.000 0.000 0.342 103 W C 0.043 176.605 176.519 0.072 0.000 1.176 103 W CA -1.069 56.276 57.345 -0.001 0.000 1.118 103 W CB 1.353 30.744 29.460 -0.114 0.000 1.457 103 W HN 0.665 nan 8.180 nan 0.000 0.573 104 G N -0.023 109.021 108.800 0.407 0.000 2.552 104 G HA2 0.262 4.222 3.960 -0.000 0.000 0.318 104 G HA3 0.262 4.222 3.960 -0.000 0.000 0.318 104 G C 0.108 175.220 174.900 0.353 0.000 1.240 104 G CA -0.369 44.909 45.100 0.296 0.000 1.002 104 G HN 0.376 nan 8.290 nan 0.000 0.493 105 Q N -0.543 119.401 119.800 0.240 0.000 2.364 105 Q HA 0.166 4.506 4.340 -0.000 0.000 0.207 105 Q C 1.337 177.459 176.000 0.204 0.000 0.970 105 Q CA 1.021 56.952 55.803 0.214 0.000 0.888 105 Q CB -0.195 28.618 28.738 0.124 0.000 0.951 105 Q HN 1.226 nan 8.270 nan 0.000 0.469 106 G N -0.241 108.641 108.800 0.135 0.000 2.662 106 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G C -0.863 173.988 174.900 -0.082 0.000 1.271 106 G CA -0.232 44.741 45.100 -0.213 0.000 0.816 106 G HN 0.107 nan 8.290 nan 0.000 0.608 107 T N -0.191 114.315 114.554 -0.080 0.000 2.952 107 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 107 T C -0.306 174.401 174.700 0.011 0.000 1.064 107 T CA -0.168 61.935 62.100 0.005 0.000 1.008 107 T CB 1.720 70.628 68.868 0.067 0.000 1.078 107 T HN 1.012 nan 8.240 nan 0.000 0.459 108 Q N 2.616 122.420 119.800 0.006 0.000 2.259 108 Q HA 0.692 5.032 4.340 -0.000 0.000 0.249 108 Q C -1.526 174.494 176.000 0.033 0.000 0.914 108 Q CA -0.298 55.520 55.803 0.025 0.000 0.904 108 Q CB 1.207 29.950 28.738 0.008 0.000 1.213 108 Q HN 0.457 nan 8.270 nan 0.000 0.428 109 V N 3.673 123.633 119.914 0.078 0.000 2.612 109 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 109 V C -1.186 174.948 176.094 0.067 0.000 1.059 109 V CA -0.615 61.711 62.300 0.043 0.000 0.886 109 V CB 2.409 34.224 31.823 -0.012 0.000 1.007 109 V HN 0.960 nan 8.190 nan 0.000 0.426 110 T N 3.655 118.226 114.554 0.029 0.000 2.841 110 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 110 T C -0.581 174.133 174.700 0.024 0.000 0.991 110 T CA -0.580 61.539 62.100 0.033 0.000 0.966 110 T CB 1.777 70.658 68.868 0.022 0.000 0.962 110 T HN 0.270 nan 8.240 nan 0.000 0.438 111 V N 2.962 122.897 119.914 0.035 0.000 2.293 111 V HA 0.755 4.875 4.120 -0.000 0.000 0.275 111 V C 0.011 176.119 176.094 0.023 0.000 1.021 111 V CA -0.304 62.014 62.300 0.029 0.000 0.815 111 V CB 0.613 32.463 31.823 0.045 0.000 1.025 111 V HN 1.008 nan 8.190 nan 0.000 0.448 112 S N 3.262 118.971 115.700 0.015 0.000 2.565 112 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 112 S C -0.340 174.264 174.600 0.007 0.000 1.144 112 S CA -0.134 58.073 58.200 0.012 0.000 0.849 112 S CB 2.059 65.267 63.200 0.013 0.000 1.103 112 S HN 0.841 nan 8.310 nan 0.000 0.455 113 S N 0.000 115.703 115.700 0.006 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.202 58.200 0.003 0.000 1.107 113 S CB 0.000 63.201 63.200 0.002 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517