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 2r3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.953 120.765 119.800 0.020 0.000 2.341 2 Q HA 0.653 4.994 4.340 0.001 0.000 0.268 2 Q C -1.234 174.783 176.000 0.028 0.000 1.013 2 Q CA -0.632 55.184 55.803 0.022 0.000 0.798 2 Q CB 0.984 29.741 28.738 0.030 0.000 1.253 2 Q HN 0.401 nan 8.270 nan 0.000 0.457 3 I N 3.947 124.529 120.570 0.020 0.000 2.389 3 I HA 0.277 4.448 4.170 0.001 0.000 0.288 3 I C 0.522 176.651 176.117 0.019 0.000 0.999 3 I CA -0.717 60.597 61.300 0.023 0.000 1.129 3 I CB 1.873 39.877 38.000 0.007 0.000 1.288 3 I HN 0.676 nan 8.210 nan 0.000 0.444 4 T N 3.494 118.078 114.554 0.050 0.000 2.788 4 T HA 0.493 4.844 4.350 0.001 0.000 0.280 4 T C 0.419 175.089 174.700 -0.050 0.000 0.984 4 T CA -0.545 61.572 62.100 0.027 0.000 0.972 4 T CB 1.266 70.257 68.868 0.207 0.000 1.039 4 T HN 0.493 nan 8.240 nan 0.000 0.530 5 L N -0.421 120.646 121.223 -0.259 0.000 3.066 5 L HA 0.337 4.678 4.340 0.001 0.000 0.265 5 L C 1.040 177.735 176.870 -0.290 0.000 1.232 5 L CA -0.595 54.091 54.840 -0.257 0.000 1.031 5 L CB -0.171 41.715 42.059 -0.288 0.000 1.379 5 L HN 0.758 nan 8.230 nan 0.000 0.563 6 W N 0.925 122.219 121.300 -0.010 0.000 2.392 6 W HA -0.075 4.583 4.660 -0.003 0.000 0.279 6 W C 0.925 177.438 176.519 -0.010 0.000 1.225 6 W CA 0.245 57.584 57.345 -0.010 0.000 1.233 6 W CB -0.143 29.313 29.460 -0.007 0.000 1.122 6 W HN 0.222 nan 8.180 nan 0.000 0.561 7 Q N -0.829 119.070 119.800 0.165 0.000 2.496 7 Q HA 0.442 4.783 4.340 0.001 0.000 0.286 7 Q C -0.357 175.664 176.000 0.036 0.000 1.103 7 Q CA -1.225 54.633 55.803 0.091 0.000 0.813 7 Q CB 1.192 29.985 28.738 0.092 0.000 1.444 7 Q HN -0.147 nan 8.270 nan 0.000 0.443 8 R N 1.927 122.438 120.500 0.020 0.000 2.585 8 R HA 0.056 4.396 4.340 0.001 0.000 0.275 8 R C -1.906 174.396 176.300 0.003 0.000 1.018 8 R CA -0.887 55.213 56.100 0.001 0.000 1.072 8 R CB -0.114 30.185 30.300 -0.001 0.000 0.953 8 R HN 0.384 nan 8.270 nan 0.000 0.419 9 P HA 0.059 nan 4.420 nan 0.000 0.237 9 P C -0.710 176.587 177.300 -0.004 0.000 1.788 9 P CA 0.220 63.317 63.100 -0.005 0.000 1.061 9 P CB 0.069 31.759 31.700 -0.017 0.000 1.967 10 L N 2.954 124.179 121.223 0.002 0.000 2.305 10 L HA 0.422 4.763 4.340 0.001 0.000 0.281 10 L C 0.909 177.781 176.870 0.004 0.000 1.085 10 L CA -0.723 54.117 54.840 0.001 0.000 0.813 10 L CB 1.411 43.472 42.059 0.003 0.000 1.157 10 L HN 0.113 nan 8.230 nan 0.000 0.436 11 V N -0.484 119.431 119.914 0.002 0.000 3.126 11 V HA 0.627 4.747 4.120 0.001 0.000 0.314 11 V C -0.081 176.017 176.094 0.007 0.000 1.138 11 V CA -0.682 61.622 62.300 0.006 0.000 1.034 11 V CB 1.902 33.728 31.823 0.006 0.000 1.075 11 V HN 0.614 nan 8.190 nan 0.000 0.442 12 T N 3.538 118.098 114.554 0.011 0.000 2.845 12 T HA 0.706 5.056 4.350 0.001 0.000 0.288 12 T C -0.045 174.663 174.700 0.013 0.000 0.980 12 T CA 0.023 62.129 62.100 0.010 0.000 1.071 12 T CB 0.714 69.589 68.868 0.011 0.000 0.941 12 T HN 0.928 nan 8.240 nan 0.000 0.487 13 I N -0.259 120.315 120.570 0.007 0.000 2.957 13 I HA 0.807 4.977 4.170 0.001 0.000 0.310 13 I C -0.698 175.421 176.117 0.003 0.000 1.063 13 I CA -1.273 60.032 61.300 0.008 0.000 1.033 13 I CB 2.201 40.203 38.000 0.003 0.000 1.230 13 I HN 0.390 nan 8.210 nan 0.000 0.447 14 K N 4.534 124.937 120.400 0.004 0.000 2.397 14 K HA 0.741 5.062 4.320 0.001 0.000 0.253 14 K C -1.882 174.714 176.600 -0.007 0.000 0.932 14 K CA -0.726 55.559 56.287 -0.003 0.000 0.795 14 K CB 2.458 34.958 32.500 -0.001 0.000 1.159 14 K HN 0.848 nan 8.250 nan 0.000 0.424 15 I N 2.307 122.868 120.570 -0.016 0.000 2.722 15 I HA 0.347 4.518 4.170 0.001 0.000 0.292 15 I C 0.216 176.313 176.117 -0.034 0.000 1.267 15 I CA 0.036 61.321 61.300 -0.025 0.000 1.036 15 I CB 1.951 39.931 38.000 -0.033 0.000 1.281 15 I HN 0.876 nan 8.210 nan 0.000 0.423 16 G N 4.562 113.341 108.800 -0.036 0.000 2.283 16 G HA2 -0.131 3.829 3.960 0.001 0.000 0.280 16 G HA3 -0.131 3.829 3.960 0.001 0.000 0.280 16 G C 1.072 175.957 174.900 -0.025 0.000 1.029 16 G CA 0.658 45.736 45.100 -0.037 0.000 0.840 16 G HN 2.169 nan 8.290 nan 0.000 0.505 17 G N -3.659 105.130 108.800 -0.018 0.000 2.168 17 G HA2 0.290 4.250 3.960 0.001 0.000 0.263 17 G HA3 0.290 4.250 3.960 0.001 0.000 0.263 17 G C 0.405 175.296 174.900 -0.014 0.000 0.977 17 G CA 1.767 46.859 45.100 -0.014 0.000 0.659 17 G HN 2.314 nan 8.290 nan 0.000 0.533 18 Q N -0.150 119.640 119.800 -0.017 0.000 2.342 18 Q HA 0.847 5.187 4.340 0.001 0.000 0.267 18 Q C 0.065 176.057 176.000 -0.013 0.000 1.038 18 Q CA -0.660 55.133 55.803 -0.016 0.000 0.832 18 Q CB 1.221 29.946 28.738 -0.021 0.000 1.323 18 Q HN 0.824 nan 8.270 nan 0.000 0.448 19 L N 1.709 122.926 121.223 -0.010 0.000 2.326 19 L HA 0.590 4.931 4.340 0.001 0.000 0.278 19 L C 0.022 176.886 176.870 -0.009 0.000 1.092 19 L CA -0.402 54.434 54.840 -0.007 0.000 0.810 19 L CB 1.126 43.183 42.059 -0.004 0.000 1.153 19 L HN 0.755 nan 8.230 nan 0.000 0.439 20 K N 1.898 122.293 120.400 -0.009 0.000 2.512 20 K HA 0.363 4.684 4.320 0.001 0.000 0.263 20 K C -1.201 175.395 176.600 -0.006 0.000 0.966 20 K CA -0.867 55.414 56.287 -0.010 0.000 0.851 20 K CB 2.781 35.272 32.500 -0.016 0.000 1.395 20 K HN 0.490 nan 8.250 nan 0.000 0.440 21 E N 1.244 121.439 120.200 -0.007 0.000 2.197 21 E HA 0.568 4.919 4.350 0.001 0.000 0.281 21 E C -1.471 175.125 176.600 -0.007 0.000 0.995 21 E CA -0.585 55.812 56.400 -0.005 0.000 0.808 21 E CB 1.266 30.964 29.700 -0.004 0.000 1.093 21 E HN 0.616 nan 8.360 nan 0.000 0.394 22 A N 4.002 126.819 122.820 -0.006 0.000 2.515 22 A HA 0.539 4.860 4.320 0.001 0.000 0.296 22 A C -1.691 175.888 177.584 -0.008 0.000 1.094 22 A CA -0.836 51.196 52.037 -0.008 0.000 0.718 22 A CB 1.415 20.410 19.000 -0.008 0.000 1.307 22 A HN 0.602 nan 8.150 nan 0.000 0.408 23 L N 1.453 122.669 121.223 -0.011 0.000 2.275 23 L HA 0.561 4.901 4.340 0.001 0.000 0.288 23 L C -0.787 176.073 176.870 -0.016 0.000 1.046 23 L CA -0.254 54.578 54.840 -0.013 0.000 0.805 23 L CB 0.723 42.772 42.059 -0.016 0.000 1.193 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 L N 5.046 126.259 121.223 -0.017 0.000 2.369 24 L HA 0.301 4.641 4.340 0.001 0.000 0.279 24 L C -0.340 176.516 176.870 -0.024 0.000 1.108 24 L CA 0.001 54.829 54.840 -0.021 0.000 0.852 24 L CB 0.344 42.388 42.059 -0.024 0.000 1.169 24 L HN 0.596 nan 8.230 nan 0.000 0.452 25 D N 2.268 122.655 120.400 -0.022 0.000 2.440 25 D HA 0.108 4.749 4.640 0.001 0.000 0.252 25 D C 1.055 177.341 176.300 -0.022 0.000 1.180 25 D CA -0.317 53.668 54.000 -0.024 0.000 0.894 25 D CB 1.588 42.374 40.800 -0.024 0.000 1.111 25 D HN 0.605 nan 8.370 nan 0.000 0.544 26 T N -0.325 114.215 114.554 -0.023 0.000 3.085 26 T HA 0.072 4.422 4.350 0.001 0.000 0.263 26 T C 1.717 176.407 174.700 -0.017 0.000 1.127 26 T CA 0.612 62.702 62.100 -0.017 0.000 1.103 26 T CB 0.246 69.105 68.868 -0.014 0.000 0.921 26 T HN 0.281 nan 8.240 nan 0.000 0.510 27 G N 1.153 109.939 108.800 -0.023 0.000 2.494 27 G HA2 0.398 4.358 3.960 0.001 0.000 0.216 27 G HA3 0.398 4.358 3.960 0.001 0.000 0.216 27 G C 0.683 175.569 174.900 -0.024 0.000 1.140 27 G CA 0.071 45.156 45.100 -0.024 0.000 0.801 27 G HN 0.797 nan 8.290 nan 0.000 0.536 28 A N 0.924 123.730 122.820 -0.023 0.000 2.347 28 A HA 0.433 4.754 4.320 0.001 0.000 0.287 28 A C 0.900 178.477 177.584 -0.012 0.000 1.199 28 A CA -0.287 51.737 52.037 -0.022 0.000 0.851 28 A CB 0.418 19.405 19.000 -0.022 0.000 1.118 28 A HN 0.124 nan 8.150 nan 0.000 0.525 29 D N 1.132 121.528 120.400 -0.008 0.000 2.178 29 D HA -0.056 4.585 4.640 0.001 0.000 0.201 29 D C -0.078 176.226 176.300 0.007 0.000 0.980 29 D CA 1.528 55.530 54.000 0.003 0.000 0.842 29 D CB 0.224 41.030 40.800 0.010 0.000 0.948 29 D HN 0.635 nan 8.370 nan 0.000 0.472 30 D N -0.364 120.039 120.400 0.006 0.000 2.575 30 D HA 0.177 4.817 4.640 0.001 0.000 0.236 30 D C -0.430 175.875 176.300 0.008 0.000 1.075 30 D CA -0.340 53.667 54.000 0.013 0.000 0.860 30 D CB 1.907 42.720 40.800 0.022 0.000 1.475 30 D HN -0.265 nan 8.370 nan 0.000 0.474 31 T N 0.878 115.440 114.554 0.013 0.000 2.834 31 T HA 0.321 4.672 4.350 0.001 0.000 0.298 31 T C 0.135 174.844 174.700 0.013 0.000 0.966 31 T CA -0.205 61.901 62.100 0.010 0.000 1.141 31 T CB 0.526 69.403 68.868 0.014 0.000 0.905 31 T HN 0.070 nan 8.240 nan 0.000 0.535 32 V N 5.595 125.511 119.914 0.003 0.000 2.577 32 V HA 0.513 4.633 4.120 0.001 0.000 0.303 32 V C -0.272 175.817 176.094 -0.009 0.000 1.042 32 V CA -0.908 61.392 62.300 0.000 0.000 0.872 32 V CB 1.487 33.305 31.823 -0.008 0.000 0.998 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 L N 2.489 123.705 121.223 -0.011 0.000 2.333 33 L HA 0.614 4.955 4.340 0.001 0.000 0.269 33 L C 0.377 177.229 176.870 -0.030 0.000 1.010 33 L CA -0.898 53.929 54.840 -0.023 0.000 0.818 33 L CB 2.036 44.076 42.059 -0.030 0.000 1.306 33 L HN 0.590 nan 8.230 nan 0.000 0.430 34 E N 0.610 120.791 120.200 -0.032 0.000 2.459 34 E HA -0.070 4.281 4.350 0.001 0.000 0.264 34 E C -0.344 176.228 176.600 -0.047 0.000 1.055 34 E CA -0.012 56.367 56.400 -0.036 0.000 0.957 34 E CB 0.372 30.053 29.700 -0.031 0.000 0.952 34 E HN 0.365 nan 8.360 nan 0.000 0.448 35 E N 2.551 122.721 120.200 -0.048 0.000 2.765 35 E HA -0.054 4.296 4.350 0.001 0.000 0.256 35 E C -0.633 175.928 176.600 -0.064 0.000 0.935 35 E CA 0.941 57.306 56.400 -0.059 0.000 0.954 35 E CB 0.074 29.743 29.700 -0.052 0.000 0.908 35 E HN 0.444 nan 8.360 nan 0.000 0.500 36 M N 1.480 121.029 119.600 -0.085 0.000 2.833 36 M HA 0.364 4.844 4.480 0.001 0.000 0.270 36 M C -1.044 175.180 176.300 -0.126 0.000 1.209 36 M CA -0.952 54.291 55.300 -0.094 0.000 0.826 36 M CB 1.498 34.038 32.600 -0.099 0.000 1.657 36 M HN 0.266 nan 8.290 nan 0.000 0.492 37 S N 1.233 116.864 115.700 -0.115 0.000 2.525 37 S HA 0.812 5.282 4.470 0.001 0.000 0.278 37 S C -1.023 173.452 174.600 -0.208 0.000 1.234 37 S CA -0.519 57.606 58.200 -0.125 0.000 1.058 37 S CB 0.418 63.580 63.200 -0.064 0.000 0.983 37 S HN 0.646 nan 8.310 nan 0.000 0.495 38 L N 4.539 125.572 121.223 -0.316 0.000 2.393 38 L HA 0.604 4.945 4.340 0.001 0.000 0.260 38 L C -2.165 174.597 176.870 -0.180 0.000 1.002 38 L CA -2.118 52.477 54.840 -0.408 0.000 0.818 38 L CB 2.512 43.995 42.059 -0.961 0.000 1.369 38 L HN 0.579 nan 8.230 nan 0.000 0.412 39 P HA 0.511 nan 4.420 nan 0.000 0.276 39 P C -0.082 177.338 177.300 0.199 0.000 1.244 39 P CA 0.152 63.293 63.100 0.069 0.000 0.801 39 P CB 1.435 33.160 31.700 0.041 0.000 1.006 40 G N 0.809 109.725 108.800 0.193 0.000 2.610 40 G HA2 -0.114 3.846 3.960 0.001 0.000 0.304 40 G HA3 -0.114 3.846 3.960 0.001 0.000 0.304 40 G C -0.952 174.095 174.900 0.245 0.000 1.309 40 G CA -0.872 44.350 45.100 0.204 0.000 0.906 40 G HN 0.713 nan 8.290 nan 0.000 0.521 41 R N -0.214 120.371 120.500 0.140 0.000 2.536 41 R HA 0.633 4.974 4.340 0.001 0.000 0.279 41 R C 0.378 176.669 176.300 -0.014 0.000 1.001 41 R CA -0.277 55.845 56.100 0.037 0.000 1.027 41 R CB 1.076 31.332 30.300 -0.073 0.000 1.096 41 R HN 0.722 nan 8.270 nan 0.000 0.502 42 W N -0.592 120.540 121.300 -0.280 0.000 2.762 42 W HA 0.753 5.413 4.660 0.001 0.000 0.355 42 W C -1.042 175.318 176.519 -0.266 0.000 1.124 42 W CA -1.003 56.029 57.345 -0.521 0.000 1.141 42 W CB 0.412 29.274 29.460 -0.996 0.000 1.432 42 W HN 0.478 nan 8.180 nan 0.000 0.586 43 K N 1.798 122.204 120.400 0.010 0.000 2.385 43 K HA 0.690 5.010 4.320 0.001 0.000 0.248 43 K C -2.991 173.720 176.600 0.186 0.000 0.955 43 K CA -1.707 54.556 56.287 -0.041 0.000 0.816 43 K CB 1.030 33.509 32.500 -0.036 0.000 1.250 43 K HN 0.409 nan 8.250 nan 0.000 0.434 44 P HA 0.461 nan 4.420 nan 0.000 0.278 44 P C -1.198 176.175 177.300 0.123 0.000 1.238 44 P CA -0.256 62.963 63.100 0.199 0.000 0.794 44 P CB 1.292 33.064 31.700 0.120 0.000 0.955 45 K N 2.445 122.922 120.400 0.129 0.000 2.525 45 K HA 0.514 4.834 4.320 0.001 0.000 0.254 45 K C -1.044 175.618 176.600 0.104 0.000 0.934 45 K CA -0.466 55.880 56.287 0.098 0.000 0.802 45 K CB 1.265 33.818 32.500 0.088 0.000 1.295 45 K HN 0.231 nan 8.250 nan 0.000 0.433 46 M N 5.703 125.374 119.600 0.119 0.000 2.180 46 M HA 0.448 4.928 4.480 0.001 0.000 0.350 46 M C -0.233 176.190 176.300 0.206 0.000 1.125 46 M CA -0.731 54.676 55.300 0.178 0.000 1.031 46 M CB 0.601 33.324 32.600 0.206 0.000 1.623 46 M HN 0.723 nan 8.290 nan 0.000 0.451 47 I N -0.456 120.201 120.570 0.146 0.000 2.608 47 I HA 0.885 5.055 4.170 0.001 0.000 0.295 47 I C -0.153 175.826 176.117 -0.230 0.000 1.049 47 I CA -0.800 60.519 61.300 0.031 0.000 1.063 47 I CB 2.346 40.340 38.000 -0.010 0.000 1.248 47 I HN 0.660 nan 8.210 nan 0.000 0.424 48 G N 3.604 112.057 108.800 -0.577 0.000 2.319 48 G HA2 0.616 4.577 3.960 0.001 0.000 0.308 48 G HA3 0.616 4.577 3.960 0.001 0.000 0.308 48 G C -0.196 174.377 174.900 -0.545 0.000 1.117 48 G CA -0.415 43.957 45.100 -1.214 0.000 0.903 48 G HN 1.064 nan 8.290 nan 0.000 0.436 49 G N 0.936 109.490 108.800 -0.411 0.000 2.887 49 G HA2 0.420 4.381 3.960 0.001 0.000 0.277 49 G HA3 0.420 4.381 3.960 0.001 0.000 0.277 49 G C 0.947 175.740 174.900 -0.178 0.000 1.346 49 G CA -0.763 44.206 45.100 -0.220 0.000 1.058 49 G HN 0.556 nan 8.290 nan 0.000 0.535 50 I N -0.195 120.311 120.570 -0.108 0.000 2.361 50 I HA -0.037 4.133 4.170 0.001 0.000 0.251 50 I C 2.335 178.417 176.117 -0.058 0.000 1.133 50 I CA 1.600 62.856 61.300 -0.073 0.000 1.413 50 I CB 0.068 38.039 38.000 -0.050 0.000 1.073 50 I HN 0.511 nan 8.210 nan 0.000 0.424 51 G N -0.028 108.738 108.800 -0.057 0.000 2.985 51 G HA2 0.428 4.389 3.960 0.001 0.000 0.209 51 G HA3 0.428 4.389 3.960 0.001 0.000 0.209 51 G C 0.550 175.439 174.900 -0.019 0.000 1.165 51 G CA 0.525 45.607 45.100 -0.030 0.000 0.776 51 G HN 0.671 nan 8.290 nan 0.000 0.541 52 G N -1.110 107.655 108.800 -0.058 0.000 2.347 52 G HA2 0.166 4.127 3.960 0.001 0.000 0.341 52 G HA3 0.166 4.127 3.960 0.001 0.000 0.341 52 G C -1.129 173.701 174.900 -0.118 0.000 1.287 52 G CA -1.221 43.879 45.100 0.001 0.000 0.984 52 G HN 0.106 nan 8.290 nan 0.000 0.526 53 F N 0.886 120.838 119.950 0.004 0.000 2.396 53 F HA 0.710 5.238 4.527 0.001 0.000 0.343 53 F C 1.254 177.057 175.800 0.006 0.000 1.104 53 F CA -0.022 57.982 58.000 0.006 0.000 1.161 53 F CB 1.346 40.350 39.000 0.007 0.000 1.146 53 F HN 0.596 nan 8.300 nan 0.000 0.522 54 I N -0.946 119.700 120.570 0.126 0.000 2.934 54 I HA 0.816 4.986 4.170 0.001 0.000 0.306 54 I C -0.577 175.597 176.117 0.094 0.000 1.110 54 I CA -1.306 60.047 61.300 0.087 0.000 1.019 54 I CB 1.570 39.589 38.000 0.030 0.000 1.227 54 I HN 0.458 nan 8.210 nan 0.000 0.434 55 K N 3.680 124.125 120.400 0.075 0.000 2.249 55 K HA 0.714 5.034 4.320 0.001 0.000 0.280 55 K C -0.454 176.170 176.600 0.041 0.000 1.033 55 K CA 0.055 56.386 56.287 0.074 0.000 0.946 55 K CB 0.775 33.322 32.500 0.078 0.000 1.005 55 K HN 1.050 nan 8.250 nan 0.000 0.469 56 V N -1.500 118.439 119.914 0.042 0.000 3.141 56 V HA 0.714 4.835 4.120 0.001 0.000 0.312 56 V C -0.508 175.572 176.094 -0.024 0.000 1.157 56 V CA -1.497 60.797 62.300 -0.009 0.000 1.041 56 V CB 2.011 33.836 31.823 0.002 0.000 1.071 56 V HN 0.845 nan 8.190 nan 0.000 0.441 57 R N 1.417 121.830 120.500 -0.145 0.000 2.297 57 R HA 0.494 4.835 4.340 0.001 0.000 0.308 57 R C -0.666 175.616 176.300 -0.030 0.000 1.029 57 R CA -0.395 55.557 56.100 -0.246 0.000 0.929 57 R CB 1.517 31.302 30.300 -0.860 0.000 1.046 57 R HN 0.885 nan 8.270 nan 0.000 0.461 58 Q N 3.264 123.092 119.800 0.047 0.000 2.347 58 Q HA 0.232 4.572 4.340 0.001 0.000 0.262 58 Q C -1.554 174.403 176.000 -0.070 0.000 0.980 58 Q CA -0.551 55.282 55.803 0.050 0.000 0.867 58 Q CB 0.796 29.580 28.738 0.077 0.000 1.242 58 Q HN 0.507 nan 8.270 nan 0.000 0.453 59 Y N 2.336 122.707 120.300 0.118 0.000 2.335 59 Y HA 0.354 4.904 4.550 0.001 0.000 0.338 59 Y C -0.306 175.636 175.900 0.070 0.000 0.977 59 Y CA -0.892 57.273 58.100 0.108 0.000 1.114 59 Y CB 1.446 39.954 38.460 0.080 0.000 1.182 59 Y HN 0.567 nan 8.280 nan 0.000 0.463 60 D N 1.882 122.394 120.400 0.188 0.000 2.217 60 D HA 0.185 4.826 4.640 0.001 0.000 0.248 60 D C -0.200 176.166 176.300 0.110 0.000 1.008 60 D CA -0.523 53.549 54.000 0.119 0.000 0.914 60 D CB 1.539 42.385 40.800 0.077 0.000 1.182 60 D HN 0.617 nan 8.370 nan 0.000 0.451 61 Q N 0.112 119.959 119.800 0.079 0.000 2.463 61 Q HA -0.163 4.177 4.340 0.001 0.000 0.299 61 Q C -0.905 175.132 176.000 0.061 0.000 1.353 61 Q CA 0.288 56.127 55.803 0.061 0.000 0.828 61 Q CB -0.633 28.136 28.738 0.053 0.000 1.157 61 Q HN 0.354 nan 8.270 nan 0.000 0.436 62 I N 1.414 122.022 120.570 0.064 0.000 2.396 62 I HA 0.203 4.373 4.170 0.001 0.000 0.292 62 I C 0.750 176.883 176.117 0.027 0.000 0.999 62 I CA -0.471 60.856 61.300 0.044 0.000 1.310 62 I CB 1.094 39.118 38.000 0.040 0.000 1.404 62 I HN 0.204 nan 8.210 nan 0.000 0.496 63 L N 6.989 128.221 121.223 0.016 0.000 2.367 63 L HA 0.439 4.779 4.340 0.001 0.000 0.275 63 L C -0.065 176.809 176.870 0.006 0.000 1.129 63 L CA 0.093 54.941 54.840 0.012 0.000 0.839 63 L CB 0.972 43.036 42.059 0.009 0.000 1.133 63 L HN 0.529 nan 8.230 nan 0.000 0.453 64 I N 2.523 123.100 120.570 0.012 0.000 2.722 64 I HA 0.295 4.465 4.170 0.001 0.000 0.292 64 I C -0.867 175.262 176.117 0.020 0.000 1.267 64 I CA -0.426 60.879 61.300 0.010 0.000 1.036 64 I CB 2.815 40.820 38.000 0.008 0.000 1.281 64 I HN 0.692 nan 8.210 nan 0.000 0.423 65 E N 7.198 127.410 120.200 0.019 0.000 2.166 65 E HA 0.576 4.926 4.350 0.001 0.000 0.275 65 E C -1.542 175.082 176.600 0.040 0.000 0.941 65 E CA -0.728 55.691 56.400 0.033 0.000 0.784 65 E CB 1.623 31.337 29.700 0.022 0.000 1.115 65 E HN 0.541 nan 8.360 nan 0.000 0.399 66 I N 4.280 124.888 120.570 0.065 0.000 2.410 66 I HA 0.169 4.340 4.170 0.001 0.000 0.286 66 I C -0.127 176.043 176.117 0.089 0.000 1.009 66 I CA -0.596 60.736 61.300 0.053 0.000 1.111 66 I CB 1.640 39.658 38.000 0.029 0.000 1.262 66 I HN 0.768 nan 8.210 nan 0.000 0.443 67 C N 5.859 125.199 119.300 0.068 0.000 4.114 67 C HA -0.191 4.269 4.460 0.001 0.000 0.300 67 C C 1.664 176.758 174.990 0.174 0.000 1.423 67 C CA 0.913 59.986 59.018 0.091 0.000 2.034 67 C CB -2.258 25.517 27.740 0.057 0.000 1.299 67 C HN 1.387 nan 8.230 nan 0.000 0.727 68 G N -0.590 108.281 108.800 0.118 0.000 2.241 68 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 68 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 68 G C -0.228 174.686 174.900 0.023 0.000 0.998 68 G CA 0.650 45.790 45.100 0.067 0.000 0.621 68 G HN 1.014 nan 8.290 nan 0.000 0.519 69 H N 1.578 120.649 119.070 0.003 0.000 2.620 69 H HA 0.550 5.106 4.556 0.001 0.000 0.313 69 H C 0.551 175.880 175.328 0.003 0.000 1.075 69 H CA -0.029 56.021 56.048 0.003 0.000 1.397 69 H CB 0.854 30.618 29.762 0.004 0.000 1.446 69 H HN 0.192 nan 8.280 nan 0.000 0.493 70 K N 2.249 122.688 120.400 0.065 0.000 2.276 70 K HA 0.622 4.943 4.320 0.001 0.000 0.283 70 K C -0.461 176.172 176.600 0.056 0.000 1.044 70 K CA -0.461 55.852 56.287 0.043 0.000 0.944 70 K CB 1.275 33.782 32.500 0.012 0.000 1.012 70 K HN 0.648 nan 8.250 nan 0.000 0.472 71 A N 3.604 126.451 122.820 0.044 0.000 2.498 71 A HA 0.728 5.048 4.320 0.001 0.000 0.298 71 A C -0.903 176.698 177.584 0.029 0.000 1.075 71 A CA -0.863 51.198 52.037 0.039 0.000 0.714 71 A CB 1.086 20.110 19.000 0.039 0.000 1.299 71 A HN 0.690 nan 8.150 nan 0.000 0.407 72 I N 1.573 122.161 120.570 0.029 0.000 2.503 72 I HA 0.630 4.800 4.170 0.001 0.000 0.282 72 I C 0.356 176.493 176.117 0.033 0.000 1.059 72 I CA -0.242 61.076 61.300 0.029 0.000 1.081 72 I CB 1.665 39.681 38.000 0.026 0.000 1.210 72 I HN 0.922 nan 8.210 nan 0.000 0.450 73 G N 3.267 112.090 108.800 0.038 0.000 2.561 73 G HA2 0.387 4.347 3.960 0.001 0.000 0.310 73 G HA3 0.387 4.347 3.960 0.001 0.000 0.310 73 G C -1.177 173.756 174.900 0.056 0.000 1.292 73 G CA -0.421 44.704 45.100 0.042 0.000 0.811 73 G HN 0.258 nan 8.290 nan 0.000 0.482 74 T N 0.479 115.068 114.554 0.058 0.000 2.851 74 T HA 0.478 4.829 4.350 0.001 0.000 0.298 74 T C -0.259 174.487 174.700 0.078 0.000 0.977 74 T CA 0.142 62.289 62.100 0.077 0.000 1.126 74 T CB 1.138 70.046 68.868 0.066 0.000 0.916 74 T HN 0.482 nan 8.240 nan 0.000 0.529 75 V N 5.573 125.554 119.914 0.112 0.000 2.483 75 V HA 0.407 4.527 4.120 0.001 0.000 0.297 75 V C -0.105 176.082 176.094 0.155 0.000 1.027 75 V CA -0.861 61.498 62.300 0.098 0.000 0.855 75 V CB 1.458 33.316 31.823 0.058 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.050 126.334 121.223 0.102 0.000 2.343 76 L HA 0.733 5.074 4.340 0.001 0.000 0.275 76 L C -0.590 176.323 176.870 0.071 0.000 1.056 76 L CA -0.814 54.086 54.840 0.101 0.000 0.804 76 L CB 1.749 43.843 42.059 0.058 0.000 1.203 76 L HN 0.319 nan 8.230 nan 0.000 0.440 77 V N 1.201 121.154 119.914 0.065 0.000 2.531 77 V HA 0.938 5.059 4.120 0.001 0.000 0.301 77 V C 0.217 176.287 176.094 -0.039 0.000 1.034 77 V CA -0.294 62.011 62.300 0.007 0.000 0.865 77 V CB 1.436 33.270 31.823 0.018 0.000 0.995 77 V HN 1.014 nan 8.190 nan 0.000 0.424 78 G N 5.011 113.786 108.800 -0.042 0.000 2.322 78 G HA2 0.489 4.449 3.960 0.001 0.000 0.295 78 G HA3 0.489 4.449 3.960 0.001 0.000 0.295 78 G C -3.382 171.496 174.900 -0.036 0.000 1.369 78 G CA -0.755 44.317 45.100 -0.046 0.000 0.821 78 G HN 0.406 nan 8.290 nan 0.000 0.536 79 P HA 0.246 nan 4.420 nan 0.000 0.237 79 P C 0.112 177.397 177.300 -0.026 0.000 1.788 79 P CA 0.174 63.258 63.100 -0.027 0.000 1.061 79 P CB 0.354 32.041 31.700 -0.022 0.000 1.967 80 T N 2.070 116.608 114.554 -0.027 0.000 2.909 80 T HA 0.286 4.636 4.350 0.001 0.000 0.286 80 T C -1.005 173.680 174.700 -0.025 0.000 1.002 80 T CA -2.176 59.908 62.100 -0.027 0.000 1.074 80 T CB 0.455 69.308 68.868 -0.026 0.000 0.984 80 T HN 0.073 nan 8.240 nan 0.000 0.495 81 P HA 0.049 nan 4.420 nan 0.000 0.219 81 P C 0.266 177.554 177.300 -0.020 0.000 1.146 81 P CA 0.680 63.767 63.100 -0.022 0.000 0.808 81 P CB 0.201 31.887 31.700 -0.024 0.000 0.779 82 V N -0.781 119.120 119.914 -0.021 0.000 3.147 82 V HA 0.271 4.391 4.120 0.001 0.000 0.299 82 V C -1.477 174.606 176.094 -0.019 0.000 1.302 82 V CA -1.119 61.170 62.300 -0.019 0.000 1.015 82 V CB 2.084 33.897 31.823 -0.017 0.000 1.086 82 V HN -0.173 nan 8.190 nan 0.000 0.437 83 N N 2.893 121.582 118.700 -0.018 0.000 2.411 83 N HA 0.223 4.963 4.740 0.001 0.000 0.265 83 N C -0.364 175.136 175.510 -0.016 0.000 1.266 83 N CA 0.629 53.668 53.050 -0.018 0.000 0.889 83 N CB 1.033 39.510 38.487 -0.017 0.000 1.069 83 N HN 0.915 nan 8.380 nan 0.000 0.476 84 V N 0.505 120.410 119.914 -0.016 0.000 2.540 84 V HA 0.518 4.638 4.120 0.001 0.000 0.302 84 V C -0.150 175.938 176.094 -0.011 0.000 1.035 84 V CA -1.051 61.240 62.300 -0.015 0.000 0.873 84 V CB 1.955 33.767 31.823 -0.019 0.000 0.992 84 V HN 0.257 nan 8.190 nan 0.000 0.428 85 I N 4.898 125.461 120.570 -0.011 0.000 2.301 85 I HA 0.588 4.759 4.170 0.001 0.000 0.292 85 I C 1.050 177.161 176.117 -0.010 0.000 1.046 85 I CA 0.406 61.701 61.300 -0.008 0.000 1.282 85 I CB 0.563 38.558 38.000 -0.009 0.000 1.409 85 I HN 0.947 nan 8.210 nan 0.000 0.484 86 G N 5.745 114.541 108.800 -0.005 0.000 2.557 86 G HA2 0.367 4.327 3.960 0.001 0.000 0.302 86 G HA3 0.367 4.327 3.960 0.001 0.000 0.302 86 G C 0.878 175.776 174.900 -0.003 0.000 1.311 86 G CA -0.529 44.568 45.100 -0.005 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.605 120.500 -0.002 0.000 2.120 87 R HA -0.133 4.207 4.340 0.001 0.000 0.234 87 R C 2.442 178.744 176.300 0.004 0.000 1.123 87 R CA 1.427 57.527 56.100 -0.000 0.000 0.975 87 R CB -0.173 30.128 30.300 0.001 0.000 0.866 87 R HN 0.716 nan 8.270 nan 0.000 0.446 88 N N 1.194 119.899 118.700 0.009 0.000 2.205 88 N HA -0.196 4.544 4.740 0.001 0.000 0.186 88 N C 1.471 176.990 175.510 0.014 0.000 1.015 88 N CA 1.485 54.544 53.050 0.014 0.000 0.862 88 N CB -0.202 38.297 38.487 0.020 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.320 120.909 121.223 0.010 0.000 2.515 89 L HA 0.244 4.585 4.340 0.001 0.000 0.223 89 L C 2.230 179.100 176.870 0.001 0.000 1.079 89 L CA -0.054 54.792 54.840 0.010 0.000 0.857 89 L CB -0.027 42.039 42.059 0.013 0.000 1.050 89 L HN -0.025 nan 8.230 nan 0.000 0.476 90 L N 0.055 121.274 121.223 -0.007 0.000 2.201 90 L HA -0.127 4.214 4.340 0.001 0.000 0.212 90 L C 2.782 179.641 176.870 -0.018 0.000 1.105 90 L CA 1.651 56.479 54.840 -0.020 0.000 0.775 90 L CB -0.925 41.121 42.059 -0.021 0.000 0.913 90 L HN 0.401 nan 8.230 nan 0.000 0.440 91 T N -3.366 111.185 114.554 -0.006 0.000 2.821 91 T HA -0.224 4.127 4.350 0.001 0.000 0.267 91 T C 1.800 176.502 174.700 0.003 0.000 1.046 91 T CA 0.936 63.035 62.100 -0.002 0.000 1.139 91 T CB -0.277 68.594 68.868 0.004 0.000 0.871 91 T HN 0.345 nan 8.240 nan 0.000 0.454 92 Q N 0.872 120.677 119.800 0.009 0.000 2.224 92 Q HA 0.046 4.386 4.340 0.001 0.000 0.203 92 Q C 2.350 178.367 176.000 0.029 0.000 0.970 92 Q CA 1.403 57.218 55.803 0.021 0.000 0.865 92 Q CB -0.385 28.368 28.738 0.025 0.000 0.922 92 Q HN 0.858 nan 8.270 nan 0.000 0.445 93 I N -4.410 116.165 120.570 0.007 0.000 3.793 93 I HA 0.338 4.508 4.170 0.001 0.000 0.315 93 I C 0.811 176.899 176.117 -0.047 0.000 1.275 93 I CA 0.561 61.856 61.300 -0.007 0.000 1.214 93 I CB 0.120 38.063 38.000 -0.094 0.000 1.018 93 I HN 0.119 nan 8.210 nan 0.000 0.439 94 G N 1.557 110.343 108.800 -0.023 0.000 2.171 94 G HA2 -0.280 3.680 3.960 0.001 0.000 0.238 94 G HA3 -0.280 3.680 3.960 0.001 0.000 0.238 94 G C 0.122 174.997 174.900 -0.041 0.000 1.039 94 G CA 0.032 45.121 45.100 -0.018 0.000 0.759 94 G HN 0.580 nan 8.290 nan 0.000 0.501 95 C N 1.724 120.994 119.300 -0.051 0.000 2.527 95 C HA 0.878 5.339 4.460 0.001 0.000 0.396 95 C C 1.114 176.087 174.990 -0.028 0.000 1.289 95 C CA 0.827 59.814 59.018 -0.052 0.000 2.047 95 C CB 0.051 27.755 27.740 -0.059 0.000 2.568 95 C HN 1.188 nan 8.230 nan 0.000 0.573 96 T N 4.257 118.798 114.554 -0.022 0.000 2.883 96 T HA 0.614 4.965 4.350 0.001 0.000 0.296 96 T C -0.934 173.766 174.700 0.000 0.000 1.117 96 T CA -0.786 61.307 62.100 -0.011 0.000 1.006 96 T CB 0.943 69.802 68.868 -0.014 0.000 1.191 96 T HN 0.611 nan 8.240 nan 0.000 0.508 97 L N 1.843 123.076 121.223 0.017 0.000 2.307 97 L HA 0.611 4.952 4.340 0.001 0.000 0.282 97 L C -0.436 176.467 176.870 0.056 0.000 1.051 97 L CA -0.785 54.088 54.840 0.055 0.000 0.804 97 L CB 1.167 43.282 42.059 0.094 0.000 1.197 97 L HN 0.739 nan 8.230 nan 0.000 0.431 98 N N 2.783 121.538 118.700 0.092 0.000 2.310 98 N HA 0.738 5.478 4.740 0.001 0.000 0.292 98 N C -1.240 174.370 175.510 0.168 0.000 1.049 98 N CA -0.488 52.580 53.050 0.031 0.000 0.849 98 N CB 2.066 40.555 38.487 0.003 0.000 1.532 98 N HN 0.410 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574