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 3bgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.010 120.826 119.800 0.026 0.000 2.333 2 Q HA 0.677 5.017 4.340 0.000 0.000 0.268 2 Q C -1.258 174.762 176.000 0.032 0.000 1.007 2 Q CA -0.670 55.149 55.803 0.027 0.000 0.810 2 Q CB 1.137 29.896 28.738 0.035 0.000 1.264 2 Q HN 0.424 nan 8.270 nan 0.000 0.452 3 I N 3.879 124.464 120.570 0.024 0.000 2.389 3 I HA 0.283 4.453 4.170 0.000 0.000 0.288 3 I C 0.447 176.580 176.117 0.026 0.000 0.999 3 I CA -0.683 60.633 61.300 0.028 0.000 1.129 3 I CB 1.948 39.954 38.000 0.010 0.000 1.288 3 I HN 0.697 nan 8.210 nan 0.000 0.444 4 T N 3.446 118.035 114.554 0.059 0.000 2.810 4 T HA 0.531 4.881 4.350 0.000 0.000 0.277 4 T C 0.405 175.083 174.700 -0.037 0.000 0.973 4 T CA -0.586 61.537 62.100 0.038 0.000 0.949 4 T CB 1.292 70.289 68.868 0.215 0.000 1.075 4 T HN 0.488 nan 8.240 nan 0.000 0.537 5 L N -0.697 120.385 121.223 -0.235 0.000 3.168 5 L HA 0.340 4.681 4.340 0.000 0.000 0.277 5 L C 0.937 177.646 176.870 -0.269 0.000 1.245 5 L CA -0.567 54.131 54.840 -0.236 0.000 1.035 5 L CB -0.127 41.772 42.059 -0.268 0.000 1.399 5 L HN 0.746 nan 8.230 nan 0.000 0.580 6 W N 1.295 122.589 121.300 -0.010 0.000 2.425 6 W HA -0.065 4.593 4.660 -0.004 0.000 0.277 6 W C 1.371 177.884 176.519 -0.010 0.000 1.231 6 W CA 0.227 57.566 57.345 -0.010 0.000 1.248 6 W CB 0.069 29.524 29.460 -0.008 0.000 1.117 6 W HN 0.280 nan 8.180 nan 0.000 0.568 7 Q N -0.325 119.576 119.800 0.167 0.000 2.496 7 Q HA 0.494 4.834 4.340 0.000 0.000 0.286 7 Q C -0.302 175.720 176.000 0.037 0.000 1.103 7 Q CA -1.176 54.683 55.803 0.093 0.000 0.813 7 Q CB 1.058 29.850 28.738 0.089 0.000 1.444 7 Q HN -0.065 nan 8.270 nan 0.000 0.443 8 R N 1.406 121.919 120.500 0.021 0.000 2.585 8 R HA 0.081 4.422 4.340 0.000 0.000 0.275 8 R C -1.849 174.454 176.300 0.005 0.000 1.018 8 R CA -0.933 55.168 56.100 0.002 0.000 1.072 8 R CB -0.054 30.246 30.300 0.001 0.000 0.953 8 R HN 0.473 nan 8.270 nan 0.000 0.419 9 P HA 0.049 nan 4.420 nan 0.000 0.230 9 P C -0.621 176.676 177.300 -0.004 0.000 1.791 9 P CA 0.198 63.295 63.100 -0.005 0.000 1.020 9 P CB 0.016 31.706 31.700 -0.016 0.000 1.977 10 L N 2.319 123.544 121.223 0.002 0.000 2.331 10 L HA 0.381 4.721 4.340 0.000 0.000 0.278 10 L C 0.947 177.820 176.870 0.004 0.000 1.106 10 L CA -0.546 54.295 54.840 0.001 0.000 0.824 10 L CB 1.225 43.286 42.059 0.003 0.000 1.142 10 L HN 0.098 nan 8.230 nan 0.000 0.443 11 V N -0.518 119.397 119.914 0.002 0.000 3.160 11 V HA 0.616 4.736 4.120 0.000 0.000 0.310 11 V C -0.164 175.933 176.094 0.006 0.000 1.181 11 V CA -0.685 61.618 62.300 0.005 0.000 1.047 11 V CB 2.002 33.827 31.823 0.004 0.000 1.068 11 V HN 0.605 nan 8.190 nan 0.000 0.441 12 T N 3.875 118.435 114.554 0.010 0.000 2.806 12 T HA 0.684 5.034 4.350 0.000 0.000 0.290 12 T C 0.020 174.728 174.700 0.012 0.000 0.966 12 T CA 0.038 62.144 62.100 0.009 0.000 1.060 12 T CB 0.546 69.421 68.868 0.011 0.000 0.927 12 T HN 0.919 nan 8.240 nan 0.000 0.485 13 I N -0.114 120.460 120.570 0.007 0.000 2.863 13 I HA 0.785 4.955 4.170 0.000 0.000 0.311 13 I C -0.477 175.643 176.117 0.004 0.000 1.026 13 I CA -1.265 60.039 61.300 0.008 0.000 1.077 13 I CB 1.940 39.941 38.000 0.002 0.000 1.262 13 I HN 0.358 nan 8.210 nan 0.000 0.461 14 K N 4.529 124.933 120.400 0.005 0.000 2.426 14 K HA 0.715 5.035 4.320 0.000 0.000 0.254 14 K C -1.774 174.822 176.600 -0.005 0.000 0.936 14 K CA -0.693 55.593 56.287 -0.001 0.000 0.801 14 K CB 2.223 34.724 32.500 0.002 0.000 1.139 14 K HN 0.826 nan 8.250 nan 0.000 0.424 15 I N 2.439 123.000 120.570 -0.015 0.000 2.692 15 I HA 0.378 4.548 4.170 0.000 0.000 0.293 15 I C 0.236 176.335 176.117 -0.031 0.000 1.200 15 I CA 0.039 61.325 61.300 -0.023 0.000 1.036 15 I CB 1.908 39.889 38.000 -0.032 0.000 1.258 15 I HN 0.859 nan 8.210 nan 0.000 0.421 16 G N 4.538 113.319 108.800 -0.031 0.000 2.249 16 G HA2 -0.129 3.831 3.960 0.000 0.000 0.273 16 G HA3 -0.129 3.831 3.960 0.000 0.000 0.273 16 G C 1.056 175.943 174.900 -0.023 0.000 1.036 16 G CA 0.547 45.628 45.100 -0.032 0.000 0.824 16 G HN 2.150 nan 8.290 nan 0.000 0.504 17 G N -2.353 106.438 108.800 -0.016 0.000 2.168 17 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 17 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 17 G C 0.208 175.101 174.900 -0.012 0.000 0.977 17 G CA 1.154 46.247 45.100 -0.012 0.000 0.659 17 G HN 1.102 nan 8.290 nan 0.000 0.533 18 Q N -0.302 119.489 119.800 -0.016 0.000 2.312 18 Q HA 0.642 4.982 4.340 0.000 0.000 0.263 18 Q C 0.509 176.501 176.000 -0.013 0.000 0.995 18 Q CA -0.549 55.245 55.803 -0.015 0.000 0.853 18 Q CB 1.703 30.428 28.738 -0.021 0.000 1.300 18 Q HN 0.427 nan 8.270 nan 0.000 0.448 19 L N 2.061 123.278 121.223 -0.009 0.000 2.350 19 L HA 0.480 4.820 4.340 0.000 0.000 0.275 19 L C 0.199 177.064 176.870 -0.009 0.000 1.099 19 L CA -0.150 54.686 54.840 -0.006 0.000 0.808 19 L CB 0.567 42.624 42.059 -0.003 0.000 1.149 19 L HN 0.334 nan 8.230 nan 0.000 0.442 20 K N 1.679 122.074 120.400 -0.008 0.000 2.508 20 K HA 0.379 4.699 4.320 0.000 0.000 0.260 20 K C -1.243 175.353 176.600 -0.007 0.000 0.949 20 K CA -0.868 55.412 56.287 -0.010 0.000 0.834 20 K CB 2.643 35.134 32.500 -0.016 0.000 1.365 20 K HN 0.438 nan 8.250 nan 0.000 0.437 21 E N 1.013 121.209 120.200 -0.007 0.000 2.249 21 E HA 0.548 4.899 4.350 0.000 0.000 0.280 21 E C -1.395 175.201 176.600 -0.008 0.000 1.016 21 E CA -0.472 55.925 56.400 -0.005 0.000 0.830 21 E CB 1.297 30.995 29.700 -0.004 0.000 1.081 21 E HN 0.612 nan 8.360 nan 0.000 0.395 22 A N 3.848 126.664 122.820 -0.007 0.000 2.539 22 A HA 0.468 4.788 4.320 0.000 0.000 0.296 22 A C -1.724 175.855 177.584 -0.009 0.000 1.073 22 A CA -0.753 51.279 52.037 -0.009 0.000 0.700 22 A CB 1.296 20.290 19.000 -0.009 0.000 1.296 22 A HN 0.532 nan 8.150 nan 0.000 0.405 23 L N 1.914 123.130 121.223 -0.012 0.000 2.265 23 L HA 0.518 4.858 4.340 0.000 0.000 0.288 23 L C -0.648 176.213 176.870 -0.016 0.000 1.058 23 L CA -0.229 54.603 54.840 -0.014 0.000 0.809 23 L CB 0.610 42.659 42.059 -0.016 0.000 1.179 23 L HN 0.582 nan 8.230 nan 0.000 0.429 24 L N 5.072 126.285 121.223 -0.018 0.000 2.385 24 L HA 0.257 4.597 4.340 0.000 0.000 0.281 24 L C -0.332 176.524 176.870 -0.023 0.000 1.106 24 L CA 0.017 54.844 54.840 -0.021 0.000 0.856 24 L CB 0.195 42.240 42.059 -0.024 0.000 1.186 24 L HN 0.577 nan 8.230 nan 0.000 0.453 25 D N 2.132 122.519 120.400 -0.022 0.000 2.446 25 D HA 0.104 4.745 4.640 0.000 0.000 0.251 25 D C 1.181 177.469 176.300 -0.021 0.000 1.137 25 D CA -0.355 53.631 54.000 -0.023 0.000 0.890 25 D CB 1.482 42.268 40.800 -0.023 0.000 1.071 25 D HN 0.588 nan 8.370 nan 0.000 0.528 26 T N -0.341 114.200 114.554 -0.021 0.000 3.051 26 T HA 0.008 4.358 4.350 0.000 0.000 0.269 26 T C 1.786 176.476 174.700 -0.016 0.000 1.127 26 T CA 0.704 62.794 62.100 -0.016 0.000 1.107 26 T CB 0.075 68.935 68.868 -0.013 0.000 0.898 26 T HN 0.291 nan 8.240 nan 0.000 0.517 27 G N 0.988 109.775 108.800 -0.022 0.000 2.572 27 G HA2 0.401 4.361 3.960 0.000 0.000 0.216 27 G HA3 0.401 4.361 3.960 0.000 0.000 0.216 27 G C 0.570 175.456 174.900 -0.024 0.000 1.133 27 G CA 0.110 45.195 45.100 -0.024 0.000 0.791 27 G HN 0.831 nan 8.290 nan 0.000 0.538 28 A N 0.504 123.312 122.820 -0.020 0.000 2.260 28 A HA 0.522 4.842 4.320 0.000 0.000 0.308 28 A C 0.670 178.249 177.584 -0.008 0.000 1.254 28 A CA -0.435 51.592 52.037 -0.018 0.000 0.874 28 A CB 0.763 19.752 19.000 -0.018 0.000 1.153 28 A HN 0.043 nan 8.150 nan 0.000 0.527 29 D N 0.902 121.299 120.400 -0.004 0.000 2.144 29 D HA -0.031 4.609 4.640 0.000 0.000 0.200 29 D C 0.010 176.317 176.300 0.010 0.000 0.978 29 D CA 1.589 55.592 54.000 0.006 0.000 0.833 29 D CB 0.261 41.069 40.800 0.014 0.000 0.961 29 D HN 0.641 nan 8.370 nan 0.000 0.470 30 D N -0.834 119.573 120.400 0.011 0.000 2.477 30 D HA 0.223 4.863 4.640 0.000 0.000 0.234 30 D C -0.457 175.851 176.300 0.013 0.000 1.048 30 D CA -0.385 53.625 54.000 0.018 0.000 0.959 30 D CB 1.724 42.541 40.800 0.029 0.000 1.408 30 D HN -0.265 nan 8.370 nan 0.000 0.496 31 T N 0.646 115.211 114.554 0.018 0.000 2.780 31 T HA 0.390 4.740 4.350 0.000 0.000 0.294 31 T C -0.015 174.695 174.700 0.017 0.000 0.949 31 T CA -0.359 61.749 62.100 0.013 0.000 1.074 31 T CB 0.715 69.593 68.868 0.015 0.000 0.910 31 T HN 0.050 nan 8.240 nan 0.000 0.501 32 V N 5.679 125.597 119.914 0.006 0.000 2.443 32 V HA 0.481 4.601 4.120 0.000 0.000 0.293 32 V C -0.276 175.813 176.094 -0.007 0.000 1.021 32 V CA -0.853 61.449 62.300 0.004 0.000 0.848 32 V CB 1.327 33.148 31.823 -0.002 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 2.973 124.189 121.223 -0.012 0.000 2.330 33 L HA 0.602 4.943 4.340 0.000 0.000 0.271 33 L C 0.363 177.213 176.870 -0.034 0.000 1.013 33 L CA -0.864 53.961 54.840 -0.025 0.000 0.816 33 L CB 2.212 44.249 42.059 -0.037 0.000 1.287 33 L HN 0.599 nan 8.230 nan 0.000 0.435 34 E N 0.782 120.961 120.200 -0.035 0.000 2.437 34 E HA -0.041 4.309 4.350 0.000 0.000 0.263 34 E C -0.353 176.216 176.600 -0.052 0.000 1.030 34 E CA -0.117 56.260 56.400 -0.038 0.000 0.934 34 E CB 0.432 30.113 29.700 -0.033 0.000 0.943 34 E HN 0.329 nan 8.360 nan 0.000 0.444 35 E N 2.867 123.034 120.200 -0.054 0.000 2.765 35 E HA -0.072 4.278 4.350 0.000 0.000 0.256 35 E C -0.690 175.866 176.600 -0.074 0.000 0.935 35 E CA 0.964 57.323 56.400 -0.068 0.000 0.954 35 E CB 0.059 29.724 29.700 -0.058 0.000 0.908 35 E HN 0.450 nan 8.360 nan 0.000 0.500 36 M N 1.493 121.033 119.600 -0.100 0.000 2.732 36 M HA 0.361 4.841 4.480 0.000 0.000 0.272 36 M C -1.051 175.163 176.300 -0.144 0.000 1.203 36 M CA -0.918 54.318 55.300 -0.107 0.000 0.841 36 M CB 1.633 34.169 32.600 -0.107 0.000 1.685 36 M HN 0.235 nan 8.290 nan 0.000 0.492 37 S N 1.606 117.232 115.700 -0.122 0.000 2.489 37 S HA 0.758 5.228 4.470 0.000 0.000 0.277 37 S C -0.997 173.487 174.600 -0.193 0.000 1.230 37 S CA -0.544 57.579 58.200 -0.129 0.000 1.053 37 S CB 0.189 63.350 63.200 -0.065 0.000 0.955 37 S HN 0.628 nan 8.310 nan 0.000 0.488 38 L N 5.402 126.446 121.223 -0.299 0.000 2.371 38 L HA 0.642 4.982 4.340 0.000 0.000 0.262 38 L C -1.982 174.815 176.870 -0.120 0.000 1.006 38 L CA -2.140 52.493 54.840 -0.344 0.000 0.818 38 L CB 2.343 43.928 42.059 -0.790 0.000 1.354 38 L HN 0.571 nan 8.230 nan 0.000 0.415 39 P HA 0.484 nan 4.420 nan 0.000 0.278 39 P C -0.056 177.371 177.300 0.211 0.000 1.258 39 P CA 0.144 63.300 63.100 0.092 0.000 0.811 39 P CB 1.476 33.209 31.700 0.055 0.000 1.063 40 G N 0.722 109.637 108.800 0.191 0.000 2.660 40 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 40 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 40 G C -0.779 174.260 174.900 0.232 0.000 1.345 40 G CA -0.739 44.475 45.100 0.189 0.000 0.877 40 G HN 0.750 nan 8.290 nan 0.000 0.549 41 R N -0.160 120.419 120.500 0.132 0.000 2.500 41 R HA 0.607 4.947 4.340 0.000 0.000 0.277 41 R C 0.239 176.517 176.300 -0.036 0.000 1.026 41 R CA -0.157 55.958 56.100 0.025 0.000 1.058 41 R CB 1.092 31.349 30.300 -0.070 0.000 1.078 41 R HN 0.736 nan 8.270 nan 0.000 0.509 42 W N -0.609 120.502 121.300 -0.314 0.000 2.882 42 W HA 0.732 5.392 4.660 0.001 0.000 0.345 42 W C -1.139 175.211 176.519 -0.281 0.000 1.125 42 W CA -0.984 56.030 57.345 -0.552 0.000 1.167 42 W CB 0.507 29.308 29.460 -1.097 0.000 1.431 42 W HN 0.499 nan 8.180 nan 0.000 0.543 43 K N 2.002 122.394 120.400 -0.013 0.000 2.395 43 K HA 0.745 5.065 4.320 0.000 0.000 0.247 43 K C -3.020 173.686 176.600 0.176 0.000 0.973 43 K CA -1.642 54.606 56.287 -0.065 0.000 0.828 43 K CB 1.131 33.599 32.500 -0.054 0.000 1.272 43 K HN 0.435 nan 8.250 nan 0.000 0.439 44 P HA 0.500 nan 4.420 nan 0.000 0.282 44 P C -1.297 176.076 177.300 0.121 0.000 1.249 44 P CA -0.323 62.895 63.100 0.196 0.000 0.806 44 P CB 1.412 33.183 31.700 0.118 0.000 0.984 45 K N 2.550 123.027 120.400 0.128 0.000 2.535 45 K HA 0.511 4.832 4.320 0.000 0.000 0.251 45 K C -1.138 175.526 176.600 0.107 0.000 0.942 45 K CA -0.438 55.909 56.287 0.100 0.000 0.798 45 K CB 1.112 33.670 32.500 0.096 0.000 1.267 45 K HN 0.204 nan 8.250 nan 0.000 0.434 46 M N 5.897 125.566 119.600 0.116 0.000 2.129 46 M HA 0.441 4.921 4.480 0.000 0.000 0.348 46 M C -0.366 176.090 176.300 0.259 0.000 1.116 46 M CA -0.844 54.560 55.300 0.173 0.000 1.022 46 M CB 0.312 32.992 32.600 0.133 0.000 1.599 46 M HN 0.683 nan 8.290 nan 0.000 0.449 47 I N -0.381 120.333 120.570 0.240 0.000 2.646 47 I HA 0.901 5.071 4.170 0.000 0.000 0.299 47 I C 0.291 176.344 176.117 -0.107 0.000 1.036 47 I CA -1.013 60.369 61.300 0.137 0.000 1.074 47 I CB 2.189 40.209 38.000 0.034 0.000 1.258 47 I HN 0.646 nan 8.210 nan 0.000 0.430 48 G N 3.066 111.542 108.800 -0.540 0.000 2.356 48 G HA2 0.604 4.564 3.960 0.000 0.000 0.312 48 G HA3 0.604 4.564 3.960 0.000 0.000 0.312 48 G C -0.153 174.409 174.900 -0.563 0.000 1.096 48 G CA -0.411 43.910 45.100 -1.298 0.000 0.950 48 G HN 1.045 nan 8.290 nan 0.000 0.428 49 G N 1.044 109.594 108.800 -0.417 0.000 2.753 49 G HA2 0.416 4.376 3.960 0.000 0.000 0.285 49 G HA3 0.416 4.376 3.960 0.000 0.000 0.285 49 G C 0.918 175.708 174.900 -0.184 0.000 1.344 49 G CA -0.778 44.189 45.100 -0.222 0.000 1.050 49 G HN 0.547 nan 8.290 nan 0.000 0.532 50 I N -0.360 120.142 120.570 -0.113 0.000 2.493 50 I HA 0.014 4.184 4.170 0.000 0.000 0.254 50 I C 2.165 178.242 176.117 -0.066 0.000 1.160 50 I CA 1.398 62.649 61.300 -0.082 0.000 1.445 50 I CB 0.132 38.099 38.000 -0.056 0.000 1.086 50 I HN 0.489 nan 8.210 nan 0.000 0.433 51 G N 0.104 108.867 108.800 -0.062 0.000 3.284 51 G HA2 0.483 4.443 3.960 0.000 0.000 0.236 51 G HA3 0.483 4.443 3.960 0.000 0.000 0.236 51 G C 0.463 175.346 174.900 -0.027 0.000 1.158 51 G CA 0.404 45.483 45.100 -0.036 0.000 0.774 51 G HN 0.662 nan 8.290 nan 0.000 0.545 52 G N -0.822 107.940 108.800 -0.064 0.000 2.384 52 G HA2 0.058 4.018 3.960 0.000 0.000 0.668 52 G HA3 0.058 4.018 3.960 0.000 0.000 0.668 52 G C -0.873 173.968 174.900 -0.098 0.000 1.280 52 G CA -1.217 43.869 45.100 -0.023 0.000 0.992 52 G HN 0.149 nan 8.290 nan 0.000 0.512 53 F N 0.741 120.694 119.950 0.005 0.000 2.384 53 F HA 0.719 5.246 4.527 0.001 0.000 0.338 53 F C 1.346 177.151 175.800 0.008 0.000 1.103 53 F CA 0.424 58.428 58.000 0.007 0.000 1.157 53 F CB 1.247 40.252 39.000 0.008 0.000 1.167 53 F HN 0.610 nan 8.300 nan 0.000 0.529 54 I N -1.202 119.468 120.570 0.166 0.000 3.074 54 I HA 0.801 4.971 4.170 0.000 0.000 0.310 54 I C -0.857 175.327 176.117 0.112 0.000 1.153 54 I CA -1.333 60.032 61.300 0.109 0.000 0.993 54 I CB 1.606 39.635 38.000 0.048 0.000 1.237 54 I HN 0.437 nan 8.210 nan 0.000 0.443 55 K N 2.935 123.384 120.400 0.083 0.000 2.201 55 K HA 0.789 5.109 4.320 0.000 0.000 0.278 55 K C -0.568 176.063 176.600 0.051 0.000 1.027 55 K CA -0.055 56.280 56.287 0.079 0.000 0.909 55 K CB 1.050 33.596 32.500 0.078 0.000 1.062 55 K HN 1.073 nan 8.250 nan 0.000 0.465 56 V N -1.615 118.332 119.914 0.055 0.000 3.160 56 V HA 0.719 4.839 4.120 0.000 0.000 0.310 56 V C -0.617 175.483 176.094 0.010 0.000 1.181 56 V CA -1.493 60.815 62.300 0.013 0.000 1.047 56 V CB 2.009 33.846 31.823 0.024 0.000 1.068 56 V HN 0.840 nan 8.190 nan 0.000 0.441 57 R N 1.338 121.788 120.500 -0.083 0.000 2.346 57 R HA 0.526 4.866 4.340 0.000 0.000 0.311 57 R C -0.727 175.601 176.300 0.046 0.000 0.983 57 R CA -0.455 55.563 56.100 -0.136 0.000 0.880 57 R CB 1.751 31.625 30.300 -0.711 0.000 1.100 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.250 123.109 119.800 0.098 0.000 2.340 58 Q HA 0.219 4.559 4.340 0.000 0.000 0.259 58 Q C -1.474 174.510 176.000 -0.026 0.000 0.964 58 Q CA -0.531 55.326 55.803 0.090 0.000 0.900 58 Q CB 0.744 29.536 28.738 0.090 0.000 1.228 58 Q HN 0.499 nan 8.270 nan 0.000 0.449 59 Y N 2.262 122.634 120.300 0.121 0.000 2.341 59 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 59 Y C -0.122 175.822 175.900 0.074 0.000 1.014 59 Y CA -0.795 57.373 58.100 0.113 0.000 1.111 59 Y CB 1.367 39.877 38.460 0.083 0.000 1.194 59 Y HN 0.558 nan 8.280 nan 0.000 0.462 60 D N 1.895 122.404 120.400 0.182 0.000 2.217 60 D HA 0.166 4.806 4.640 0.000 0.000 0.248 60 D C -0.285 176.081 176.300 0.110 0.000 1.008 60 D CA -0.484 53.586 54.000 0.118 0.000 0.914 60 D CB 1.559 42.404 40.800 0.074 0.000 1.182 60 D HN 0.621 nan 8.370 nan 0.000 0.451 61 Q N 0.289 120.137 119.800 0.080 0.000 2.460 61 Q HA -0.166 4.175 4.340 0.000 0.000 0.311 61 Q C -1.010 175.027 176.000 0.063 0.000 1.396 61 Q CA 0.302 56.142 55.803 0.062 0.000 0.838 61 Q CB -0.601 28.169 28.738 0.053 0.000 1.140 61 Q HN 0.357 nan 8.270 nan 0.000 0.415 62 I N 1.613 122.221 120.570 0.064 0.000 2.392 62 I HA 0.239 4.410 4.170 0.000 0.000 0.295 62 I C 0.426 176.561 176.117 0.030 0.000 0.985 62 I CA -0.663 60.666 61.300 0.048 0.000 1.221 62 I CB 1.250 39.279 38.000 0.047 0.000 1.366 62 I HN 0.153 nan 8.210 nan 0.000 0.467 63 L N 7.185 128.420 121.223 0.020 0.000 2.367 63 L HA 0.404 4.745 4.340 0.000 0.000 0.275 63 L C 0.001 176.876 176.870 0.009 0.000 1.129 63 L CA 0.501 55.351 54.840 0.016 0.000 0.839 63 L CB 0.466 42.532 42.059 0.012 0.000 1.133 63 L HN 0.432 nan 8.230 nan 0.000 0.453 64 I N 1.952 122.530 120.570 0.014 0.000 2.722 64 I HA 0.370 4.540 4.170 0.000 0.000 0.292 64 I C -1.177 174.953 176.117 0.022 0.000 1.267 64 I CA -0.411 60.896 61.300 0.012 0.000 1.036 64 I CB 1.974 39.979 38.000 0.009 0.000 1.281 64 I HN 0.632 nan 8.210 nan 0.000 0.423 65 E N 6.996 127.209 120.200 0.022 0.000 2.183 65 E HA 0.602 4.953 4.350 0.000 0.000 0.271 65 E C -1.499 175.126 176.600 0.042 0.000 0.919 65 E CA -0.766 55.656 56.400 0.037 0.000 0.781 65 E CB 1.790 31.507 29.700 0.029 0.000 1.140 65 E HN 0.525 nan 8.360 nan 0.000 0.402 66 I N 3.826 124.436 120.570 0.066 0.000 2.411 66 I HA 0.179 4.349 4.170 0.000 0.000 0.284 66 I C -0.217 175.951 176.117 0.085 0.000 1.012 66 I CA -0.756 60.573 61.300 0.048 0.000 1.119 66 I CB 1.366 39.376 38.000 0.016 0.000 1.261 66 I HN 0.732 nan 8.210 nan 0.000 0.448 67 C N 4.980 124.320 119.300 0.068 0.000 4.268 67 C HA -0.161 4.299 4.460 0.000 0.000 0.299 67 C C 1.663 176.758 174.990 0.174 0.000 1.429 67 C CA 0.627 59.705 59.018 0.100 0.000 2.018 67 C CB -2.610 25.177 27.740 0.079 0.000 1.277 67 C HN 1.342 nan 8.230 nan 0.000 0.767 68 G N -1.403 107.465 108.800 0.114 0.000 2.184 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 68 G C -0.268 174.662 174.900 0.051 0.000 0.975 68 G CA 0.737 45.877 45.100 0.067 0.000 0.642 68 G HN 0.870 nan 8.290 nan 0.000 0.536 69 H N 1.149 120.221 119.070 0.003 0.000 2.562 69 H HA 0.530 5.086 4.556 0.001 0.000 0.314 69 H C 0.631 175.961 175.328 0.004 0.000 1.079 69 H CA -0.050 56.001 56.048 0.004 0.000 1.349 69 H CB 0.808 30.573 29.762 0.004 0.000 1.432 69 H HN 0.253 nan 8.280 nan 0.000 0.479 70 K N 2.205 122.650 120.400 0.076 0.000 2.249 70 K HA 0.643 4.963 4.320 0.000 0.000 0.280 70 K C -0.412 176.224 176.600 0.059 0.000 1.033 70 K CA -0.490 55.828 56.287 0.051 0.000 0.946 70 K CB 1.246 33.757 32.500 0.020 0.000 1.005 70 K HN 0.641 nan 8.250 nan 0.000 0.469 71 A N 3.232 126.080 122.820 0.046 0.000 2.515 71 A HA 0.748 5.068 4.320 0.000 0.000 0.296 71 A C -1.062 176.540 177.584 0.030 0.000 1.094 71 A CA -0.876 51.185 52.037 0.039 0.000 0.718 71 A CB 1.086 20.109 19.000 0.039 0.000 1.307 71 A HN 0.683 nan 8.150 nan 0.000 0.408 72 I N 1.109 121.697 120.570 0.030 0.000 2.497 72 I HA 0.632 4.803 4.170 0.000 0.000 0.284 72 I C 0.352 176.489 176.117 0.033 0.000 1.060 72 I CA -0.220 61.097 61.300 0.030 0.000 1.071 72 I CB 1.779 39.796 38.000 0.028 0.000 1.216 72 I HN 0.948 nan 8.210 nan 0.000 0.442 73 G N 3.276 112.099 108.800 0.038 0.000 2.570 73 G HA2 0.416 4.376 3.960 0.000 0.000 0.310 73 G HA3 0.416 4.376 3.960 0.000 0.000 0.310 73 G C -1.254 173.680 174.900 0.056 0.000 1.266 73 G CA -0.400 44.725 45.100 0.042 0.000 0.825 73 G HN 0.269 nan 8.290 nan 0.000 0.483 74 T N 0.328 114.916 114.554 0.057 0.000 2.832 74 T HA 0.529 4.880 4.350 0.000 0.000 0.296 74 T C -0.358 174.387 174.700 0.076 0.000 0.968 74 T CA 0.054 62.200 62.100 0.077 0.000 1.107 74 T CB 1.267 70.175 68.868 0.067 0.000 0.916 74 T HN 0.482 nan 8.240 nan 0.000 0.517 75 V N 5.081 125.059 119.914 0.108 0.000 2.588 75 V HA 0.446 4.567 4.120 0.000 0.000 0.304 75 V C -0.260 175.922 176.094 0.146 0.000 1.042 75 V CA -0.913 61.443 62.300 0.093 0.000 0.877 75 V CB 1.718 33.574 31.823 0.055 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 4.696 125.979 121.223 0.100 0.000 2.343 76 L HA 0.738 5.078 4.340 0.000 0.000 0.275 76 L C -0.632 176.279 176.870 0.069 0.000 1.056 76 L CA -0.854 54.048 54.840 0.104 0.000 0.804 76 L CB 1.751 43.850 42.059 0.066 0.000 1.203 76 L HN 0.316 nan 8.230 nan 0.000 0.440 77 V N 1.286 121.240 119.914 0.068 0.000 2.487 77 V HA 0.941 5.061 4.120 0.000 0.000 0.298 77 V C 0.291 176.365 176.094 -0.033 0.000 1.028 77 V CA -0.217 62.084 62.300 0.002 0.000 0.860 77 V CB 1.379 33.195 31.823 -0.011 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 4.998 113.776 108.800 -0.037 0.000 2.340 78 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 78 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 78 G C -3.307 171.575 174.900 -0.030 0.000 1.291 78 G CA -0.595 44.482 45.100 -0.039 0.000 0.841 78 G HN 0.437 nan 8.290 nan 0.000 0.500 79 P HA 0.274 nan 4.420 nan 0.000 0.260 79 P C -0.317 176.971 177.300 -0.020 0.000 1.651 79 P CA 0.358 63.446 63.100 -0.022 0.000 1.139 79 P CB 0.586 32.276 31.700 -0.017 0.000 1.756 80 T N 3.068 117.610 114.554 -0.021 0.000 2.855 80 T HA 0.439 4.789 4.350 0.000 0.000 0.281 80 T C -1.508 173.180 174.700 -0.020 0.000 1.007 80 T CA -2.244 59.843 62.100 -0.021 0.000 1.009 80 T CB 0.974 69.830 68.868 -0.021 0.000 0.983 80 T HN -0.032 nan 8.240 nan 0.000 0.455 81 P HA 0.075 nan 4.420 nan 0.000 0.218 81 P C -0.087 177.202 177.300 -0.017 0.000 1.148 81 P CA 0.501 63.590 63.100 -0.018 0.000 0.822 81 P CB 0.225 31.914 31.700 -0.018 0.000 0.784 82 V N -1.287 118.617 119.914 -0.018 0.000 3.147 82 V HA 0.254 4.374 4.120 0.000 0.000 0.299 82 V C -1.404 174.679 176.094 -0.018 0.000 1.302 82 V CA -1.174 61.116 62.300 -0.017 0.000 1.015 82 V CB 2.115 33.929 31.823 -0.015 0.000 1.086 82 V HN -0.207 nan 8.190 nan 0.000 0.437 83 N N 5.332 124.021 118.700 -0.017 0.000 2.359 83 N HA 0.192 4.933 4.740 0.000 0.000 0.261 83 N C -0.286 175.215 175.510 -0.015 0.000 1.267 83 N CA 0.569 53.608 53.050 -0.017 0.000 0.864 83 N CB 0.377 38.853 38.487 -0.017 0.000 1.063 83 N HN 0.732 nan 8.380 nan 0.000 0.474 84 I N -0.427 120.134 120.570 -0.014 0.000 2.465 84 I HA 0.419 4.589 4.170 0.000 0.000 0.291 84 I C -0.742 175.369 176.117 -0.010 0.000 1.014 84 I CA -0.910 60.382 61.300 -0.014 0.000 1.093 84 I CB 1.693 39.683 38.000 -0.017 0.000 1.267 84 I HN 0.069 nan 8.210 nan 0.000 0.431 85 I N 5.798 126.362 120.570 -0.011 0.000 2.312 85 I HA 0.472 4.643 4.170 0.000 0.000 0.291 85 I C 0.956 177.067 176.117 -0.010 0.000 1.031 85 I CA 0.099 61.394 61.300 -0.009 0.000 1.293 85 I CB 0.457 38.450 38.000 -0.011 0.000 1.403 85 I HN 0.843 nan 8.210 nan 0.000 0.484 86 G N 5.772 114.569 108.800 -0.005 0.000 2.642 86 G HA2 0.416 4.377 3.960 0.000 0.000 0.291 86 G HA3 0.416 4.377 3.960 0.000 0.000 0.291 86 G C 0.825 175.723 174.900 -0.003 0.000 1.345 86 G CA -0.571 44.526 45.100 -0.005 0.000 1.043 86 G HN 0.551 nan 8.290 nan 0.000 0.528 87 R N 0.151 120.650 120.500 -0.001 0.000 2.152 87 R HA -0.126 4.214 4.340 0.000 0.000 0.232 87 R C 2.422 178.724 176.300 0.003 0.000 1.117 87 R CA 1.383 57.483 56.100 -0.001 0.000 0.981 87 R CB -0.181 30.120 30.300 0.001 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.451 88 N N 1.415 120.120 118.700 0.009 0.000 2.149 88 N HA -0.207 4.533 4.740 0.000 0.000 0.188 88 N C 1.586 177.104 175.510 0.012 0.000 1.019 88 N CA 1.553 54.611 53.050 0.014 0.000 0.857 88 N CB -0.325 38.174 38.487 0.020 0.000 0.997 88 N HN 0.293 nan 8.380 nan 0.000 0.426 89 L N -0.093 121.135 121.223 0.009 0.000 2.354 89 L HA 0.185 4.525 4.340 0.000 0.000 0.212 89 L C 2.510 179.377 176.870 -0.004 0.000 1.091 89 L CA 0.044 54.888 54.840 0.007 0.000 0.828 89 L CB -0.186 41.877 42.059 0.008 0.000 0.973 89 L HN 0.020 nan 8.230 nan 0.000 0.461 90 L N 0.109 121.326 121.223 -0.010 0.000 2.083 90 L HA -0.184 4.157 4.340 0.000 0.000 0.209 90 L C 2.879 179.736 176.870 -0.021 0.000 1.083 90 L CA 1.949 56.775 54.840 -0.023 0.000 0.752 90 L CB -1.022 41.024 42.059 -0.022 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.292 111.257 114.554 -0.009 0.000 2.746 91 T HA -0.264 4.086 4.350 0.000 0.000 0.267 91 T C 1.819 176.519 174.700 0.000 0.000 1.039 91 T CA 1.119 63.216 62.100 -0.004 0.000 1.142 91 T CB -0.353 68.516 68.868 0.002 0.000 0.866 91 T HN 0.322 nan 8.240 nan 0.000 0.444 92 Q N 0.878 120.681 119.800 0.006 0.000 2.135 92 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 92 Q C 2.388 178.401 176.000 0.021 0.000 0.981 92 Q CA 1.748 57.560 55.803 0.016 0.000 0.856 92 Q CB -0.443 28.308 28.738 0.021 0.000 0.902 92 Q HN 0.890 nan 8.270 nan 0.000 0.425 93 I N -4.215 116.356 120.570 0.003 0.000 3.684 93 I HA 0.286 4.457 4.170 0.000 0.000 0.304 93 I C 0.846 176.944 176.117 -0.032 0.000 1.278 93 I CA 0.660 61.956 61.300 -0.008 0.000 1.272 93 I CB -0.006 37.938 38.000 -0.093 0.000 1.029 93 I HN 0.160 nan 8.210 nan 0.000 0.458 94 G N 1.278 110.067 108.800 -0.018 0.000 2.171 94 G HA2 -0.269 3.691 3.960 0.000 0.000 0.238 94 G HA3 -0.269 3.691 3.960 0.000 0.000 0.238 94 G C 0.121 175.002 174.900 -0.032 0.000 1.039 94 G CA -0.022 45.070 45.100 -0.013 0.000 0.759 94 G HN 0.550 nan 8.290 nan 0.000 0.501 95 C N 1.724 120.998 119.300 -0.043 0.000 2.527 95 C HA 0.846 5.306 4.460 0.000 0.000 0.396 95 C C 1.173 176.148 174.990 -0.024 0.000 1.289 95 C CA 0.861 59.853 59.018 -0.044 0.000 2.047 95 C CB -0.087 27.621 27.740 -0.053 0.000 2.568 95 C HN 1.108 nan 8.230 nan 0.000 0.573 96 T N 4.148 118.690 114.554 -0.020 0.000 2.883 96 T HA 0.594 4.944 4.350 0.000 0.000 0.296 96 T C -0.887 173.813 174.700 0.000 0.000 1.117 96 T CA -0.807 61.287 62.100 -0.011 0.000 1.006 96 T CB 0.913 69.772 68.868 -0.015 0.000 1.191 96 T HN 0.580 nan 8.240 nan 0.000 0.508 97 L N 1.841 123.073 121.223 0.015 0.000 2.312 97 L HA 0.572 4.912 4.340 0.000 0.000 0.281 97 L C -0.435 176.463 176.870 0.047 0.000 1.070 97 L CA -0.763 54.108 54.840 0.051 0.000 0.805 97 L CB 0.980 43.092 42.059 0.089 0.000 1.174 97 L HN 0.743 nan 8.230 nan 0.000 0.434 98 N N 3.043 121.793 118.700 0.084 0.000 2.310 98 N HA 0.731 5.471 4.740 0.000 0.000 0.292 98 N C -1.205 174.409 175.510 0.174 0.000 1.049 98 N CA -0.489 52.581 53.050 0.032 0.000 0.849 98 N CB 2.042 40.534 38.487 0.009 0.000 1.532 98 N HN 0.399 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574