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 3gi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.742 120.556 119.800 0.022 0.000 2.271 2 Q HA 0.677 5.018 4.340 0.001 0.000 0.258 2 Q C -1.063 174.956 176.000 0.031 0.000 0.936 2 Q CA -0.603 55.214 55.803 0.023 0.000 0.909 2 Q CB 0.860 29.617 28.738 0.033 0.000 1.253 2 Q HN 0.391 nan 8.270 nan 0.000 0.440 3 I N 4.041 124.625 120.570 0.022 0.000 2.410 3 I HA 0.272 4.443 4.170 0.001 0.000 0.286 3 I C 0.308 176.441 176.117 0.027 0.000 1.009 3 I CA -0.804 60.513 61.300 0.028 0.000 1.111 3 I CB 1.848 39.853 38.000 0.009 0.000 1.262 3 I HN 0.735 nan 8.210 nan 0.000 0.443 4 T N 3.485 118.079 114.554 0.067 0.000 2.788 4 T HA 0.516 4.867 4.350 0.001 0.000 0.280 4 T C 0.367 175.059 174.700 -0.013 0.000 0.984 4 T CA -0.531 61.604 62.100 0.057 0.000 0.972 4 T CB 1.364 70.410 68.868 0.297 0.000 1.039 4 T HN 0.499 nan 8.240 nan 0.000 0.530 5 L N -0.184 120.917 121.223 -0.204 0.000 3.168 5 L HA 0.286 4.627 4.340 0.001 0.000 0.277 5 L C 1.375 178.094 176.870 -0.251 0.000 1.245 5 L CA -0.578 54.130 54.840 -0.221 0.000 1.035 5 L CB 0.058 41.956 42.059 -0.270 0.000 1.399 5 L HN 0.714 nan 8.230 nan 0.000 0.580 6 W N 1.832 123.128 121.300 -0.006 0.000 2.519 6 W HA 0.004 4.665 4.660 0.002 0.000 0.266 6 W C 1.189 177.703 176.519 -0.007 0.000 1.253 6 W CA 0.561 57.902 57.345 -0.007 0.000 1.274 6 W CB -0.071 29.386 29.460 -0.005 0.000 1.114 6 W HN 0.125 nan 8.180 nan 0.000 0.596 7 K N 0.801 121.303 120.400 0.169 0.000 2.350 7 K HA 0.527 4.847 4.320 0.001 0.000 0.241 7 K C 0.068 176.692 176.600 0.039 0.000 0.994 7 K CA -0.920 55.423 56.287 0.093 0.000 0.839 7 K CB 0.662 33.216 32.500 0.090 0.000 1.244 7 K HN -0.070 nan 8.250 nan 0.000 0.443 8 R N 2.089 122.603 120.500 0.023 0.000 2.538 8 R HA 0.082 4.423 4.340 0.001 0.000 0.282 8 R C -1.852 174.451 176.300 0.005 0.000 1.009 8 R CA -1.182 54.920 56.100 0.003 0.000 1.063 8 R CB 0.383 30.684 30.300 0.001 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.051 nan 4.420 nan 0.000 0.230 9 P C -0.671 176.627 177.300 -0.004 0.000 1.791 9 P CA 0.209 63.307 63.100 -0.004 0.000 1.020 9 P CB 0.024 31.715 31.700 -0.016 0.000 1.977 10 L N 2.319 123.544 121.223 0.002 0.000 2.326 10 L HA 0.460 4.801 4.340 0.001 0.000 0.278 10 L C 0.844 177.717 176.870 0.005 0.000 1.092 10 L CA -0.699 54.142 54.840 0.001 0.000 0.810 10 L CB 1.437 43.497 42.059 0.003 0.000 1.153 10 L HN 0.093 nan 8.230 nan 0.000 0.439 11 V N -0.912 119.003 119.914 0.003 0.000 3.078 11 V HA 0.582 4.703 4.120 0.001 0.000 0.311 11 V C -0.149 175.949 176.094 0.007 0.000 1.138 11 V CA -0.691 61.614 62.300 0.008 0.000 1.007 11 V CB 1.862 33.690 31.823 0.009 0.000 1.045 11 V HN 0.626 nan 8.190 nan 0.000 0.432 12 T N 4.465 119.025 114.554 0.010 0.000 2.832 12 T HA 0.634 4.985 4.350 0.001 0.000 0.296 12 T C 0.044 174.750 174.700 0.010 0.000 0.968 12 T CA 0.147 62.252 62.100 0.008 0.000 1.107 12 T CB 0.396 69.268 68.868 0.008 0.000 0.916 12 T HN 0.947 nan 8.240 nan 0.000 0.517 13 I N 0.463 121.035 120.570 0.004 0.000 2.693 13 I HA 0.745 4.916 4.170 0.001 0.000 0.303 13 I C -0.321 175.795 176.117 -0.001 0.000 1.025 13 I CA -1.410 59.892 61.300 0.004 0.000 1.086 13 I CB 2.014 40.013 38.000 -0.001 0.000 1.268 13 I HN 0.407 nan 8.210 nan 0.000 0.440 14 R N 5.633 126.133 120.500 -0.000 0.000 2.387 14 R HA 0.739 5.080 4.340 0.001 0.000 0.314 14 R C -1.699 174.594 176.300 -0.011 0.000 0.958 14 R CA -0.646 55.450 56.100 -0.006 0.000 0.846 14 R CB 1.596 31.894 30.300 -0.004 0.000 1.147 14 R HN 0.924 nan 8.270 nan 0.000 0.447 15 I N 3.736 124.294 120.570 -0.021 0.000 2.548 15 I HA 0.327 4.498 4.170 0.001 0.000 0.287 15 I C 0.276 176.370 176.117 -0.038 0.000 1.103 15 I CA 0.047 61.328 61.300 -0.031 0.000 1.049 15 I CB 1.807 39.781 38.000 -0.042 0.000 1.232 15 I HN 0.926 nan 8.210 nan 0.000 0.429 16 G N 4.727 113.505 108.800 -0.035 0.000 2.283 16 G HA2 -0.169 3.792 3.960 0.001 0.000 0.280 16 G HA3 -0.169 3.792 3.960 0.001 0.000 0.280 16 G C 1.033 175.917 174.900 -0.026 0.000 1.029 16 G CA 0.457 45.536 45.100 -0.035 0.000 0.840 16 G HN 2.032 nan 8.290 nan 0.000 0.505 17 G N -2.256 106.533 108.800 -0.020 0.000 2.168 17 G HA2 -0.221 3.739 3.960 0.001 0.000 0.263 17 G HA3 -0.221 3.739 3.960 0.001 0.000 0.263 17 G C 0.271 175.161 174.900 -0.016 0.000 0.977 17 G CA 1.155 46.246 45.100 -0.015 0.000 0.659 17 G HN 1.201 nan 8.290 nan 0.000 0.533 18 Q N -0.361 119.426 119.800 -0.021 0.000 2.274 18 Q HA 0.688 5.029 4.340 0.001 0.000 0.260 18 Q C 0.279 176.268 176.000 -0.019 0.000 0.974 18 Q CA -0.532 55.258 55.803 -0.022 0.000 0.876 18 Q CB 1.905 30.625 28.738 -0.029 0.000 1.297 18 Q HN 0.403 nan 8.270 nan 0.000 0.446 19 L N 1.954 123.168 121.223 -0.015 0.000 2.282 19 L HA 0.521 4.862 4.340 0.001 0.000 0.288 19 L C 0.106 176.968 176.870 -0.013 0.000 1.033 19 L CA -0.382 54.451 54.840 -0.012 0.000 0.807 19 L CB 0.954 43.009 42.059 -0.008 0.000 1.209 19 L HN 0.353 nan 8.230 nan 0.000 0.423 20 K N 2.129 122.521 120.400 -0.013 0.000 2.444 20 K HA 0.498 4.819 4.320 0.001 0.000 0.252 20 K C -1.176 175.418 176.600 -0.009 0.000 0.993 20 K CA -1.039 55.240 56.287 -0.014 0.000 0.847 20 K CB 2.411 34.898 32.500 -0.020 0.000 1.340 20 K HN 0.329 nan 8.250 nan 0.000 0.446 21 E N 0.832 121.026 120.200 -0.009 0.000 2.216 21 E HA 0.553 4.904 4.350 0.001 0.000 0.279 21 E C -1.026 175.569 176.600 -0.009 0.000 0.997 21 E CA -0.540 55.856 56.400 -0.006 0.000 0.817 21 E CB 1.911 31.608 29.700 -0.005 0.000 1.096 21 E HN 0.652 nan 8.360 nan 0.000 0.393 22 A N 2.451 125.266 122.820 -0.007 0.000 2.498 22 A HA 0.547 4.868 4.320 0.001 0.000 0.298 22 A C -1.358 176.220 177.584 -0.009 0.000 1.075 22 A CA -0.738 51.293 52.037 -0.010 0.000 0.714 22 A CB 1.209 20.203 19.000 -0.010 0.000 1.299 22 A HN 0.434 nan 8.150 nan 0.000 0.407 23 L N 1.923 123.139 121.223 -0.013 0.000 2.265 23 L HA 0.504 4.845 4.340 0.001 0.000 0.288 23 L C -0.631 176.229 176.870 -0.017 0.000 1.058 23 L CA -0.200 54.631 54.840 -0.014 0.000 0.809 23 L CB 0.537 42.586 42.059 -0.017 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.160 126.372 121.223 -0.018 0.000 2.456 24 L HA 0.234 4.574 4.340 0.001 0.000 0.277 24 L C -0.308 176.547 176.870 -0.025 0.000 1.124 24 L CA 0.091 54.918 54.840 -0.021 0.000 0.880 24 L CB 0.147 42.192 42.059 -0.024 0.000 1.192 24 L HN 0.596 nan 8.230 nan 0.000 0.463 25 D N 1.991 122.376 120.400 -0.024 0.000 2.408 25 D HA 0.096 4.736 4.640 0.001 0.000 0.261 25 D C 1.192 177.476 176.300 -0.026 0.000 1.190 25 D CA -0.363 53.621 54.000 -0.027 0.000 0.910 25 D CB 1.266 42.050 40.800 -0.026 0.000 1.097 25 D HN 0.584 nan 8.370 nan 0.000 0.522 26 T N -0.580 113.957 114.554 -0.027 0.000 2.962 26 T HA -0.007 4.343 4.350 0.001 0.000 0.270 26 T C 1.756 176.442 174.700 -0.023 0.000 1.088 26 T CA 0.796 62.882 62.100 -0.023 0.000 1.127 26 T CB 0.013 68.868 68.868 -0.021 0.000 0.883 26 T HN 0.277 nan 8.240 nan 0.000 0.493 27 G N 0.720 109.503 108.800 -0.028 0.000 2.920 27 G HA2 0.476 4.437 3.960 0.001 0.000 0.208 27 G HA3 0.476 4.437 3.960 0.001 0.000 0.208 27 G C 0.416 175.298 174.900 -0.030 0.000 1.159 27 G CA 0.028 45.111 45.100 -0.029 0.000 0.784 27 G HN 0.829 nan 8.290 nan 0.000 0.535 28 A N 0.384 123.187 122.820 -0.027 0.000 2.271 28 A HA 0.531 4.852 4.320 0.001 0.000 0.317 28 A C 0.673 178.245 177.584 -0.020 0.000 1.245 28 A CA -0.493 51.527 52.037 -0.028 0.000 0.857 28 A CB 0.878 19.861 19.000 -0.028 0.000 1.175 28 A HN 0.035 nan 8.150 nan 0.000 0.512 29 D N 0.934 121.323 120.400 -0.019 0.000 2.117 29 D HA -0.066 4.575 4.640 0.001 0.000 0.197 29 D C -0.110 176.187 176.300 -0.006 0.000 0.987 29 D CA 1.680 55.674 54.000 -0.010 0.000 0.829 29 D CB 0.226 41.021 40.800 -0.008 0.000 0.961 29 D HN 0.598 nan 8.370 nan 0.000 0.460 30 D N -0.535 119.860 120.400 -0.009 0.000 2.457 30 D HA 0.212 4.853 4.640 0.001 0.000 0.240 30 D C -0.410 175.888 176.300 -0.003 0.000 1.041 30 D CA -0.295 53.705 54.000 -0.001 0.000 0.861 30 D CB 1.723 42.524 40.800 0.001 0.000 1.394 30 D HN -0.250 nan 8.370 nan 0.000 0.473 31 T N 0.889 115.446 114.554 0.005 0.000 2.814 31 T HA 0.354 4.705 4.350 0.001 0.000 0.297 31 T C 0.083 174.786 174.700 0.006 0.000 0.956 31 T CA -0.275 61.827 62.100 0.003 0.000 1.123 31 T CB 0.486 69.360 68.868 0.009 0.000 0.902 31 T HN 0.039 nan 8.240 nan 0.000 0.528 32 V N 5.683 125.595 119.914 -0.004 0.000 2.525 32 V HA 0.481 4.602 4.120 0.001 0.000 0.299 32 V C -0.284 175.803 176.094 -0.012 0.000 1.034 32 V CA -0.898 61.399 62.300 -0.005 0.000 0.863 32 V CB 1.521 33.335 31.823 -0.015 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 2.920 124.135 121.223 -0.013 0.000 2.334 33 L HA 0.602 4.943 4.340 0.001 0.000 0.273 33 L C 0.520 177.372 176.870 -0.030 0.000 1.013 33 L CA -0.743 54.082 54.840 -0.025 0.000 0.816 33 L CB 1.996 44.033 42.059 -0.036 0.000 1.278 33 L HN 0.605 nan 8.230 nan 0.000 0.431 34 E N 0.664 120.844 120.200 -0.033 0.000 2.425 34 E HA -0.033 4.317 4.350 0.001 0.000 0.258 34 E C -0.351 176.222 176.600 -0.045 0.000 1.151 34 E CA -0.294 56.086 56.400 -0.035 0.000 0.958 34 E CB 0.485 30.166 29.700 -0.031 0.000 0.968 34 E HN 0.381 nan 8.360 nan 0.000 0.451 35 E N 1.987 122.160 120.200 -0.046 0.000 2.765 35 E HA -0.071 4.279 4.350 0.001 0.000 0.256 35 E C -0.683 175.879 176.600 -0.063 0.000 0.935 35 E CA 0.951 57.317 56.400 -0.057 0.000 0.954 35 E CB 0.002 29.672 29.700 -0.049 0.000 0.908 35 E HN 0.447 nan 8.360 nan 0.000 0.500 36 M N 1.771 121.321 119.600 -0.083 0.000 2.732 36 M HA 0.427 4.907 4.480 0.001 0.000 0.272 36 M C -1.435 174.793 176.300 -0.120 0.000 1.203 36 M CA -0.864 54.380 55.300 -0.093 0.000 0.841 36 M CB 1.455 33.994 32.600 -0.102 0.000 1.685 36 M HN 0.197 nan 8.290 nan 0.000 0.492 37 N N 0.899 119.534 118.700 -0.108 0.000 2.455 37 N HA 0.746 5.487 4.740 0.001 0.000 0.280 37 N C -1.596 173.807 175.510 -0.179 0.000 1.055 37 N CA -0.501 52.484 53.050 -0.108 0.000 0.961 37 N CB 1.546 40.002 38.487 -0.052 0.000 1.121 37 N HN 0.426 nan 8.380 nan 0.000 0.476 38 L N 2.512 123.570 121.223 -0.274 0.000 2.388 38 L HA 0.637 4.978 4.340 0.001 0.000 0.264 38 L C -2.161 174.643 176.870 -0.109 0.000 0.998 38 L CA -1.876 52.750 54.840 -0.357 0.000 0.817 38 L CB 2.138 43.663 42.059 -0.890 0.000 1.338 38 L HN 0.398 nan 8.230 nan 0.000 0.414 39 P HA 0.561 nan 4.420 nan 0.000 0.278 39 P C -0.145 177.288 177.300 0.221 0.000 1.258 39 P CA 0.021 63.185 63.100 0.105 0.000 0.811 39 P CB 1.311 33.045 31.700 0.057 0.000 1.063 40 G N -1.583 107.352 108.800 0.224 0.000 2.710 40 G HA2 0.302 4.262 3.960 0.001 0.000 0.668 40 G HA3 0.302 4.262 3.960 0.001 0.000 0.668 40 G C -0.411 174.647 174.900 0.264 0.000 1.320 40 G CA -0.295 44.934 45.100 0.214 0.000 0.860 40 G HN 0.698 nan 8.290 nan 0.000 0.538 41 K N -0.042 120.438 120.400 0.133 0.000 2.295 41 K HA 0.640 4.961 4.320 0.001 0.000 0.270 41 K C 0.499 177.092 176.600 -0.011 0.000 1.011 41 K CA 0.772 57.058 56.287 -0.001 0.000 0.953 41 K CB 0.465 32.921 32.500 -0.073 0.000 0.956 41 K HN 1.806 nan 8.250 nan 0.000 0.477 42 W N -1.647 119.494 121.300 -0.266 0.000 2.975 42 W HA 0.764 5.425 4.660 0.001 0.000 0.342 42 W C -0.402 175.960 176.519 -0.261 0.000 1.168 42 W CA -0.835 56.218 57.345 -0.488 0.000 1.141 42 W CB 0.579 29.419 29.460 -1.032 0.000 1.445 42 W HN 0.789 nan 8.180 nan 0.000 0.560 43 K N 1.884 122.299 120.400 0.025 0.000 2.292 43 K HA 0.636 4.957 4.320 0.001 0.000 0.257 43 K C -2.997 173.738 176.600 0.225 0.000 0.940 43 K CA -1.755 54.521 56.287 -0.019 0.000 0.811 43 K CB 0.838 33.322 32.500 -0.025 0.000 1.120 43 K HN 0.288 nan 8.250 nan 0.000 0.428 44 P HA 0.368 nan 4.420 nan 0.000 0.268 44 P C -0.389 176.995 177.300 0.140 0.000 1.204 44 P CA -0.000 63.264 63.100 0.273 0.000 0.768 44 P CB 0.893 32.711 31.700 0.197 0.000 0.842 45 K N 1.997 122.473 120.400 0.127 0.000 2.512 45 K HA 0.763 5.083 4.320 0.001 0.000 0.263 45 K C -0.970 175.687 176.600 0.095 0.000 0.966 45 K CA -0.690 55.653 56.287 0.093 0.000 0.851 45 K CB 1.495 34.043 32.500 0.080 0.000 1.395 45 K HN 0.474 nan 8.250 nan 0.000 0.440 46 M N 2.039 121.704 119.600 0.108 0.000 2.393 46 M HA 0.700 5.181 4.480 0.001 0.000 0.316 46 M C -0.431 175.975 176.300 0.176 0.000 1.087 46 M CA -1.078 54.313 55.300 0.151 0.000 0.937 46 M CB 1.567 34.277 32.600 0.183 0.000 1.668 46 M HN 0.776 nan 8.290 nan 0.000 0.438 47 I N -1.025 119.619 120.570 0.123 0.000 2.828 47 I HA 0.985 5.155 4.170 0.001 0.000 0.302 47 I C -0.274 175.611 176.117 -0.386 0.000 1.101 47 I CA -0.880 60.407 61.300 -0.022 0.000 1.031 47 I CB 2.139 40.107 38.000 -0.054 0.000 1.231 47 I HN 0.659 nan 8.210 nan 0.000 0.427 48 G N 1.446 109.724 108.800 -0.869 0.000 2.461 48 G HA2 0.776 4.737 3.960 0.001 0.000 0.329 48 G HA3 0.776 4.737 3.960 0.001 0.000 0.329 48 G C -0.557 173.956 174.900 -0.644 0.000 1.170 48 G CA -0.472 43.666 45.100 -1.604 0.000 0.935 48 G HN 1.138 nan 8.290 nan 0.000 0.492 49 G N -1.015 107.495 108.800 -0.483 0.000 2.782 49 G HA2 0.396 4.356 3.960 0.001 0.000 0.304 49 G HA3 0.396 4.356 3.960 0.001 0.000 0.304 49 G C 0.642 175.451 174.900 -0.151 0.000 1.315 49 G CA -0.455 44.505 45.100 -0.234 0.000 0.791 49 G HN 0.645 nan 8.290 nan 0.000 0.519 50 I N 0.126 120.643 120.570 -0.089 0.000 2.454 50 I HA 0.013 4.184 4.170 0.001 0.000 0.254 50 I C 2.136 178.236 176.117 -0.029 0.000 1.156 50 I CA 1.838 63.108 61.300 -0.050 0.000 1.433 50 I CB 0.140 38.117 38.000 -0.038 0.000 1.082 50 I HN 0.517 nan 8.210 nan 0.000 0.432 51 G N -0.314 108.466 108.800 -0.033 0.000 3.126 51 G HA2 0.486 4.446 3.960 0.001 0.000 0.224 51 G HA3 0.486 4.446 3.960 0.001 0.000 0.224 51 G C 0.506 175.418 174.900 0.021 0.000 1.142 51 G CA 0.478 45.574 45.100 -0.006 0.000 0.759 51 G HN 0.647 nan 8.290 nan 0.000 0.550 52 G N -0.845 107.965 108.800 0.018 0.000 2.293 52 G HA2 0.202 4.163 3.960 0.001 0.000 0.282 52 G HA3 0.202 4.163 3.960 0.001 0.000 0.282 52 G C -1.439 173.487 174.900 0.043 0.000 1.299 52 G CA -1.086 44.089 45.100 0.125 0.000 1.018 52 G HN 0.137 nan 8.290 nan 0.000 0.478 53 F N 0.752 120.704 119.950 0.003 0.000 2.492 53 F HA 0.835 5.362 4.527 0.000 0.000 0.327 53 F C 0.951 176.754 175.800 0.005 0.000 1.079 53 F CA -0.490 57.512 58.000 0.004 0.000 0.967 53 F CB 1.878 40.881 39.000 0.006 0.000 1.169 53 F HN 0.639 nan 8.300 nan 0.000 0.472 54 I N -1.042 119.599 120.570 0.119 0.000 3.042 54 I HA 0.619 4.789 4.170 0.001 0.000 0.310 54 I C -1.433 174.735 176.117 0.085 0.000 1.117 54 I CA -1.240 60.105 61.300 0.075 0.000 1.003 54 I CB 2.420 40.429 38.000 0.015 0.000 1.228 54 I HN 0.375 nan 8.210 nan 0.000 0.443 55 K N 2.957 123.395 120.400 0.063 0.000 2.172 55 K HA 0.678 4.999 4.320 0.001 0.000 0.276 55 K C -0.660 175.958 176.600 0.030 0.000 1.013 55 K CA -0.705 55.618 56.287 0.059 0.000 0.913 55 K CB 2.067 34.601 32.500 0.056 0.000 1.055 55 K HN 0.583 nan 8.250 nan 0.000 0.461 56 V N -0.626 119.309 119.914 0.034 0.000 3.141 56 V HA 0.583 4.703 4.120 0.001 0.000 0.312 56 V C -0.910 175.187 176.094 0.004 0.000 1.157 56 V CA -1.360 60.944 62.300 0.006 0.000 1.041 56 V CB 1.949 33.783 31.823 0.018 0.000 1.071 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.516 121.977 120.500 -0.065 0.000 2.338 57 R HA 0.494 4.834 4.340 0.001 0.000 0.317 57 R C -0.754 175.541 176.300 -0.009 0.000 0.968 57 R CA -0.456 55.572 56.100 -0.119 0.000 0.849 57 R CB 1.914 31.837 30.300 -0.629 0.000 1.128 57 R HN 0.897 nan 8.270 nan 0.000 0.448 58 Q N 3.489 123.311 119.800 0.037 0.000 2.331 58 Q HA 0.198 4.539 4.340 0.001 0.000 0.257 58 Q C -1.426 174.547 176.000 -0.044 0.000 0.957 58 Q CA -0.444 55.389 55.803 0.050 0.000 0.923 58 Q CB 0.692 29.469 28.738 0.064 0.000 1.212 58 Q HN 0.512 nan 8.270 nan 0.000 0.443 59 Y N 2.559 122.927 120.300 0.114 0.000 2.331 59 Y HA 0.296 4.847 4.550 0.001 0.000 0.338 59 Y C -0.173 175.770 175.900 0.072 0.000 0.992 59 Y CA -0.744 57.422 58.100 0.111 0.000 1.121 59 Y CB 1.362 39.870 38.460 0.079 0.000 1.184 59 Y HN 0.569 nan 8.280 nan 0.000 0.469 60 D N 2.758 123.270 120.400 0.188 0.000 2.229 60 D HA 0.177 4.818 4.640 0.001 0.000 0.249 60 D C -0.381 175.986 176.300 0.112 0.000 1.027 60 D CA -0.333 53.739 54.000 0.120 0.000 0.923 60 D CB 1.274 42.119 40.800 0.076 0.000 1.174 60 D HN 0.579 nan 8.370 nan 0.000 0.443 61 Q N 0.228 120.076 119.800 0.080 0.000 2.453 61 Q HA -0.166 4.175 4.340 0.001 0.000 0.330 61 Q C -0.572 175.465 176.000 0.062 0.000 1.417 61 Q CA 0.404 56.244 55.803 0.061 0.000 0.902 61 Q CB -0.932 27.837 28.738 0.052 0.000 1.154 61 Q HN 0.370 nan 8.270 nan 0.000 0.395 62 I N 1.250 121.856 120.570 0.061 0.000 2.321 62 I HA 0.306 4.477 4.170 0.001 0.000 0.291 62 I C -1.976 174.155 176.117 0.023 0.000 0.998 62 I CA -2.545 58.779 61.300 0.040 0.000 1.227 62 I CB 0.820 38.839 38.000 0.031 0.000 1.368 62 I HN -0.057 nan 8.210 nan 0.000 0.466 63 P HA 0.357 nan 4.420 nan 0.000 0.271 63 P C -0.591 176.712 177.300 0.004 0.000 1.220 63 P CA 0.071 63.178 63.100 0.011 0.000 0.768 63 P CB 0.671 32.376 31.700 0.009 0.000 0.848 64 I N 1.695 122.270 120.570 0.009 0.000 2.569 64 I HA 0.297 4.467 4.170 0.001 0.000 0.290 64 I C 0.201 176.329 176.117 0.017 0.000 1.088 64 I CA -0.813 60.490 61.300 0.006 0.000 1.047 64 I CB 2.583 40.586 38.000 0.005 0.000 1.237 64 I HN 0.262 nan 8.210 nan 0.000 0.421 65 E N 7.067 127.276 120.200 0.016 0.000 2.115 65 E HA 0.479 4.829 4.350 0.001 0.000 0.282 65 E C -1.256 175.365 176.600 0.036 0.000 0.987 65 E CA -0.535 55.881 56.400 0.027 0.000 0.797 65 E CB 1.120 30.829 29.700 0.015 0.000 1.086 65 E HN 0.487 nan 8.360 nan 0.000 0.397 66 I N 5.044 125.650 120.570 0.060 0.000 2.359 66 I HA 0.139 4.310 4.170 0.001 0.000 0.284 66 I C 0.084 176.254 176.117 0.090 0.000 1.018 66 I CA -0.650 60.683 61.300 0.054 0.000 1.173 66 I CB 1.247 39.269 38.000 0.037 0.000 1.326 66 I HN 0.763 nan 8.210 nan 0.000 0.462 67 C N 5.891 125.233 119.300 0.070 0.000 4.235 67 C HA -0.191 4.269 4.460 0.001 0.000 0.301 67 C C 1.597 176.685 174.990 0.163 0.000 1.409 67 C CA 0.695 59.767 59.018 0.091 0.000 2.024 67 C CB -2.280 25.503 27.740 0.072 0.000 1.286 67 C HN 1.316 nan 8.230 nan 0.000 0.746 68 G N -0.282 108.577 108.800 0.099 0.000 2.179 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 68 G C -0.084 174.783 174.900 -0.054 0.000 0.977 68 G CA 0.624 45.741 45.100 0.028 0.000 0.641 68 G HN 1.012 nan 8.290 nan 0.000 0.533 69 H N 0.647 119.717 119.070 0.001 0.000 2.459 69 H HA 0.375 4.932 4.556 0.001 0.000 0.332 69 H C 0.025 175.354 175.328 0.001 0.000 1.094 69 H CA -0.570 55.479 56.048 0.002 0.000 1.224 69 H CB 1.215 30.978 29.762 0.003 0.000 1.449 69 H HN 0.169 nan 8.280 nan 0.000 0.484 70 K N 1.840 122.285 120.400 0.076 0.000 2.276 70 K HA 0.519 4.840 4.320 0.001 0.000 0.283 70 K C -0.449 176.184 176.600 0.055 0.000 1.044 70 K CA -0.381 55.934 56.287 0.046 0.000 0.944 70 K CB 1.163 33.673 32.500 0.017 0.000 1.012 70 K HN 0.566 nan 8.250 nan 0.000 0.472 71 A N 3.595 126.440 122.820 0.042 0.000 2.454 71 A HA 0.757 5.078 4.320 0.001 0.000 0.302 71 A C -0.954 176.646 177.584 0.026 0.000 1.079 71 A CA -0.844 51.214 52.037 0.034 0.000 0.731 71 A CB 0.932 19.951 19.000 0.032 0.000 1.299 71 A HN 0.698 nan 8.150 nan 0.000 0.413 72 I N 1.295 121.880 120.570 0.026 0.000 2.497 72 I HA 0.626 4.797 4.170 0.001 0.000 0.284 72 I C 0.376 176.511 176.117 0.030 0.000 1.060 72 I CA -0.109 61.207 61.300 0.026 0.000 1.071 72 I CB 1.968 39.983 38.000 0.025 0.000 1.216 72 I HN 0.974 nan 8.210 nan 0.000 0.442 73 G N 3.269 112.090 108.800 0.035 0.000 2.494 73 G HA2 0.352 4.313 3.960 0.001 0.000 0.308 73 G HA3 0.352 4.313 3.960 0.001 0.000 0.308 73 G C -1.244 173.688 174.900 0.053 0.000 1.263 73 G CA -0.437 44.687 45.100 0.040 0.000 0.840 73 G HN 0.266 nan 8.290 nan 0.000 0.479 74 T N 0.481 115.067 114.554 0.054 0.000 2.832 74 T HA 0.511 4.862 4.350 0.001 0.000 0.296 74 T C -0.275 174.469 174.700 0.073 0.000 0.968 74 T CA 0.043 62.187 62.100 0.073 0.000 1.107 74 T CB 1.285 70.190 68.868 0.062 0.000 0.916 74 T HN 0.539 nan 8.240 nan 0.000 0.517 75 V N 5.280 125.259 119.914 0.107 0.000 2.483 75 V HA 0.404 4.525 4.120 0.001 0.000 0.297 75 V C -0.185 175.997 176.094 0.147 0.000 1.027 75 V CA -0.890 61.465 62.300 0.093 0.000 0.855 75 V CB 1.500 33.357 31.823 0.057 0.000 0.995 75 V HN 0.724 nan 8.190 nan 0.000 0.424 76 L N 5.165 126.445 121.223 0.095 0.000 2.307 76 L HA 0.682 5.022 4.340 0.001 0.000 0.282 76 L C -0.555 176.357 176.870 0.069 0.000 1.051 76 L CA -0.731 54.165 54.840 0.094 0.000 0.804 76 L CB 1.677 43.766 42.059 0.050 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 2.039 122.001 119.914 0.080 0.000 2.487 77 V HA 0.940 5.060 4.120 0.001 0.000 0.298 77 V C 0.354 176.437 176.094 -0.019 0.000 1.028 77 V CA -0.228 62.086 62.300 0.023 0.000 0.860 77 V CB 1.303 33.148 31.823 0.037 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.049 113.832 108.800 -0.029 0.000 2.340 78 G HA2 0.415 4.376 3.960 0.001 0.000 0.299 78 G HA3 0.415 4.376 3.960 0.001 0.000 0.299 78 G C -3.104 171.778 174.900 -0.029 0.000 1.291 78 G CA -0.485 44.594 45.100 -0.034 0.000 0.841 78 G HN 0.390 nan 8.290 nan 0.000 0.500 79 P HA 0.175 nan 4.420 nan 0.000 0.228 79 P C 0.431 177.718 177.300 -0.022 0.000 1.748 79 P CA 0.265 63.353 63.100 -0.021 0.000 0.909 79 P CB -0.309 31.383 31.700 -0.014 0.000 1.882 80 T N 2.232 116.771 114.554 -0.025 0.000 2.930 80 T HA 0.146 4.496 4.350 0.001 0.000 0.306 80 T C -0.850 173.835 174.700 -0.024 0.000 1.045 80 T CA -1.456 60.627 62.100 -0.028 0.000 1.134 80 T CB 0.388 69.240 68.868 -0.028 0.000 0.961 80 T HN 0.105 nan 8.240 nan 0.000 0.545 81 P HA 0.089 nan 4.420 nan 0.000 0.223 81 P C 0.252 177.540 177.300 -0.019 0.000 1.151 81 P CA 0.530 63.618 63.100 -0.020 0.000 0.787 81 P CB 0.230 31.918 31.700 -0.021 0.000 0.788 82 V N -0.404 119.497 119.914 -0.021 0.000 3.178 82 V HA 0.319 4.440 4.120 0.001 0.000 0.302 82 V C -1.377 174.705 176.094 -0.021 0.000 1.262 82 V CA -1.127 61.161 62.300 -0.019 0.000 1.030 82 V CB 2.190 34.003 31.823 -0.018 0.000 1.074 82 V HN -0.188 nan 8.190 nan 0.000 0.438 83 N N 4.823 123.511 118.700 -0.020 0.000 2.447 83 N HA 0.318 5.059 4.740 0.001 0.000 0.263 83 N C -0.352 175.147 175.510 -0.018 0.000 1.226 83 N CA 0.450 53.489 53.050 -0.020 0.000 0.906 83 N CB 0.444 38.919 38.487 -0.020 0.000 1.060 83 N HN 0.747 nan 8.380 nan 0.000 0.468 84 I N -0.817 119.742 120.570 -0.018 0.000 2.545 84 I HA 0.481 4.652 4.170 0.001 0.000 0.292 84 I C -0.778 175.330 176.117 -0.015 0.000 1.040 84 I CA -0.988 60.301 61.300 -0.018 0.000 1.068 84 I CB 1.706 39.692 38.000 -0.022 0.000 1.251 84 I HN 0.041 nan 8.210 nan 0.000 0.424 85 I N 5.462 126.023 120.570 -0.014 0.000 2.297 85 I HA 0.461 4.632 4.170 0.001 0.000 0.291 85 I C 0.942 177.051 176.117 -0.013 0.000 1.033 85 I CA 0.044 61.337 61.300 -0.011 0.000 1.253 85 I CB 0.492 38.486 38.000 -0.011 0.000 1.396 85 I HN 0.882 nan 8.210 nan 0.000 0.476 86 G N 5.733 114.527 108.800 -0.010 0.000 2.557 86 G HA2 0.378 4.339 3.960 0.001 0.000 0.302 86 G HA3 0.378 4.339 3.960 0.001 0.000 0.302 86 G C 0.866 175.762 174.900 -0.008 0.000 1.311 86 G CA -0.539 44.555 45.100 -0.011 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.138 120.634 120.500 -0.007 0.000 2.152 87 R HA -0.128 4.213 4.340 0.001 0.000 0.232 87 R C 2.380 178.680 176.300 -0.000 0.000 1.117 87 R CA 1.341 57.438 56.100 -0.005 0.000 0.981 87 R CB -0.165 30.132 30.300 -0.004 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.299 120.001 118.700 0.004 0.000 2.205 88 N HA -0.196 4.545 4.740 0.001 0.000 0.186 88 N C 1.527 177.043 175.510 0.010 0.000 1.015 88 N CA 1.494 54.549 53.050 0.009 0.000 0.862 88 N CB -0.239 38.257 38.487 0.014 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.255 120.972 121.223 0.007 0.000 2.470 89 L HA 0.220 4.561 4.340 0.001 0.000 0.219 89 L C 2.469 179.340 176.870 0.001 0.000 1.071 89 L CA -0.027 54.818 54.840 0.008 0.000 0.850 89 L CB -0.151 41.914 42.059 0.010 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.352 121.571 121.223 -0.007 0.000 2.042 90 L HA -0.211 4.130 4.340 0.001 0.000 0.210 90 L C 2.860 179.719 176.870 -0.017 0.000 1.076 90 L CA 2.093 56.922 54.840 -0.018 0.000 0.749 90 L CB -0.975 41.072 42.059 -0.019 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 T N -3.351 111.199 114.554 -0.007 0.000 2.788 91 T HA -0.239 4.112 4.350 0.001 0.000 0.268 91 T C 1.765 176.466 174.700 0.002 0.000 1.044 91 T CA 1.084 63.182 62.100 -0.004 0.000 1.139 91 T CB -0.344 68.525 68.868 0.002 0.000 0.867 91 T HN 0.382 nan 8.240 nan 0.000 0.454 92 Q N 1.082 120.887 119.800 0.008 0.000 2.124 92 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 92 Q C 2.441 178.456 176.000 0.026 0.000 0.977 92 Q CA 1.607 57.421 55.803 0.019 0.000 0.850 92 Q CB -0.508 28.244 28.738 0.023 0.000 0.901 92 Q HN 0.855 nan 8.270 nan 0.000 0.429 93 I N -3.503 117.074 120.570 0.012 0.000 3.735 93 I HA 0.298 4.469 4.170 0.001 0.000 0.310 93 I C 0.801 176.887 176.117 -0.051 0.000 1.270 93 I CA 0.610 61.912 61.300 0.003 0.000 1.207 93 I CB -0.247 37.729 38.000 -0.040 0.000 1.013 93 I HN 0.183 nan 8.210 nan 0.000 0.452 94 G N 1.415 110.199 108.800 -0.027 0.000 2.160 94 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 94 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 94 G C 0.209 175.077 174.900 -0.054 0.000 1.022 94 G CA 0.084 45.167 45.100 -0.028 0.000 0.741 94 G HN 0.605 nan 8.290 nan 0.000 0.508 95 C N 2.015 121.278 119.300 -0.062 0.000 2.514 95 C HA 0.809 5.270 4.460 0.001 0.000 0.392 95 C C 1.180 176.149 174.990 -0.034 0.000 1.294 95 C CA 0.753 59.734 59.018 -0.062 0.000 1.957 95 C CB -0.362 27.339 27.740 -0.065 0.000 2.541 95 C HN 1.075 nan 8.230 nan 0.000 0.569 96 T N 4.522 119.060 114.554 -0.027 0.000 2.901 96 T HA 0.622 4.973 4.350 0.001 0.000 0.293 96 T C -0.812 173.888 174.700 0.000 0.000 1.084 96 T CA -0.814 61.279 62.100 -0.012 0.000 1.008 96 T CB 1.016 69.876 68.868 -0.014 0.000 1.170 96 T HN 0.603 nan 8.240 nan 0.000 0.509 97 L N 2.093 123.329 121.223 0.022 0.000 2.307 97 L HA 0.548 4.889 4.340 0.001 0.000 0.282 97 L C 0.098 177.013 176.870 0.074 0.000 1.051 97 L CA -0.798 54.078 54.840 0.061 0.000 0.804 97 L CB 0.927 43.043 42.059 0.095 0.000 1.197 97 L HN 0.686 nan 8.230 nan 0.000 0.431 98 N N 3.697 122.455 118.700 0.098 0.000 2.260 98 N HA 0.633 5.374 4.740 0.001 0.000 0.293 98 N C -1.238 174.374 175.510 0.170 0.000 1.058 98 N CA -0.359 52.714 53.050 0.039 0.000 0.824 98 N CB 2.795 41.278 38.487 -0.007 0.000 1.551 98 N HN 0.377 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574