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 1t7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.814 120.623 119.800 0.015 0.000 2.290 2 Q HA 0.685 5.026 4.340 0.001 0.000 0.259 2 Q C -1.076 174.938 176.000 0.024 0.000 0.941 2 Q CA -0.617 55.197 55.803 0.018 0.000 0.912 2 Q CB 0.901 29.657 28.738 0.030 0.000 1.244 2 Q HN 0.396 nan 8.270 nan 0.000 0.441 3 I N 4.036 124.616 120.570 0.015 0.000 2.410 3 I HA 0.278 4.448 4.170 0.001 0.000 0.286 3 I C 0.348 176.475 176.117 0.016 0.000 1.009 3 I CA -0.792 60.520 61.300 0.019 0.000 1.111 3 I CB 1.841 39.841 38.000 0.000 0.000 1.262 3 I HN 0.718 nan 8.210 nan 0.000 0.443 4 T N 3.432 118.018 114.554 0.053 0.000 2.788 4 T HA 0.510 4.860 4.350 0.001 0.000 0.280 4 T C 0.412 175.089 174.700 -0.038 0.000 0.984 4 T CA -0.562 61.554 62.100 0.026 0.000 0.972 4 T CB 1.416 70.428 68.868 0.240 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.333 120.752 121.223 -0.229 0.000 3.168 5 L HA 0.277 4.618 4.340 0.001 0.000 0.277 5 L C 1.387 178.106 176.870 -0.252 0.000 1.245 5 L CA -0.547 54.151 54.840 -0.237 0.000 1.035 5 L CB 0.052 41.935 42.059 -0.293 0.000 1.399 5 L HN 0.712 nan 8.230 nan 0.000 0.580 6 W N 1.455 122.749 121.300 -0.011 0.000 2.519 6 W HA 0.042 4.703 4.660 0.002 0.000 0.266 6 W C 0.894 177.407 176.519 -0.011 0.000 1.253 6 W CA 0.438 57.776 57.345 -0.012 0.000 1.274 6 W CB 0.204 29.659 29.460 -0.009 0.000 1.114 6 W HN 0.101 nan 8.180 nan 0.000 0.596 7 K N 0.152 120.640 120.400 0.147 0.000 2.295 7 K HA 0.392 4.713 4.320 0.001 0.000 0.239 7 K C 0.132 176.749 176.600 0.027 0.000 0.991 7 K CA -1.072 55.264 56.287 0.080 0.000 0.845 7 K CB 1.865 34.414 32.500 0.081 0.000 1.197 7 K HN -0.365 nan 8.250 nan 0.000 0.441 8 R N 2.141 122.649 120.500 0.014 0.000 2.585 8 R HA 0.013 4.353 4.340 0.001 0.000 0.275 8 R C -1.923 174.376 176.300 -0.002 0.000 1.018 8 R CA -0.944 55.154 56.100 -0.004 0.000 1.072 8 R CB -0.015 30.282 30.300 -0.004 0.000 0.953 8 R HN 0.302 nan 8.270 nan 0.000 0.419 9 P HA 0.075 nan 4.420 nan 0.000 0.231 9 P C -0.710 176.584 177.300 -0.010 0.000 1.811 9 P CA 0.178 63.271 63.100 -0.012 0.000 1.051 9 P CB 0.052 31.738 31.700 -0.024 0.000 1.951 10 L N 2.577 123.798 121.223 -0.004 0.000 2.312 10 L HA 0.500 4.841 4.340 0.001 0.000 0.281 10 L C 0.813 177.682 176.870 -0.001 0.000 1.070 10 L CA -0.753 54.084 54.840 -0.004 0.000 0.805 10 L CB 1.533 43.591 42.059 -0.001 0.000 1.174 10 L HN 0.097 nan 8.230 nan 0.000 0.434 11 V N -0.767 119.145 119.914 -0.003 0.000 3.078 11 V HA 0.578 4.699 4.120 0.001 0.000 0.311 11 V C -0.172 175.923 176.094 0.001 0.000 1.138 11 V CA -0.634 61.666 62.300 0.000 0.000 1.007 11 V CB 1.914 33.736 31.823 -0.002 0.000 1.045 11 V HN 0.628 nan 8.190 nan 0.000 0.432 12 T N 4.643 119.200 114.554 0.006 0.000 2.869 12 T HA 0.663 5.013 4.350 0.001 0.000 0.295 12 T C 0.029 174.733 174.700 0.007 0.000 0.987 12 T CA 0.155 62.258 62.100 0.005 0.000 1.109 12 T CB 0.506 69.378 68.868 0.007 0.000 0.932 12 T HN 0.974 nan 8.240 nan 0.000 0.518 13 I N 0.260 120.831 120.570 0.002 0.000 2.740 13 I HA 0.748 4.919 4.170 0.001 0.000 0.303 13 I C -0.406 175.710 176.117 -0.001 0.000 1.044 13 I CA -1.407 59.894 61.300 0.003 0.000 1.064 13 I CB 2.150 40.149 38.000 -0.002 0.000 1.249 13 I HN 0.390 nan 8.210 nan 0.000 0.433 14 R N 5.307 125.807 120.500 0.000 0.000 2.393 14 R HA 0.718 5.058 4.340 0.001 0.000 0.315 14 R C -1.756 174.538 176.300 -0.010 0.000 0.952 14 R CA -0.675 55.422 56.100 -0.005 0.000 0.842 14 R CB 1.687 31.986 30.300 -0.001 0.000 1.163 14 R HN 0.924 nan 8.270 nan 0.000 0.450 15 I N 3.623 124.181 120.570 -0.020 0.000 2.534 15 I HA 0.319 4.490 4.170 0.001 0.000 0.286 15 I C 0.255 176.350 176.117 -0.037 0.000 1.094 15 I CA 0.121 61.403 61.300 -0.029 0.000 1.055 15 I CB 1.700 39.676 38.000 -0.041 0.000 1.225 15 I HN 0.918 nan 8.210 nan 0.000 0.435 16 G N 4.695 113.475 108.800 -0.033 0.000 2.249 16 G HA2 -0.150 3.811 3.960 0.001 0.000 0.273 16 G HA3 -0.150 3.811 3.960 0.001 0.000 0.273 16 G C 1.040 175.925 174.900 -0.024 0.000 1.036 16 G CA 0.427 45.507 45.100 -0.033 0.000 0.824 16 G HN 2.047 nan 8.290 nan 0.000 0.504 17 G N -1.901 106.888 108.800 -0.018 0.000 2.179 17 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 17 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 17 G C 0.312 175.203 174.900 -0.015 0.000 0.977 17 G CA 1.205 46.297 45.100 -0.014 0.000 0.641 17 G HN 1.122 nan 8.290 nan 0.000 0.533 18 Q N -0.353 119.435 119.800 -0.020 0.000 2.230 18 Q HA 0.678 5.019 4.340 0.001 0.000 0.253 18 Q C 0.096 176.085 176.000 -0.017 0.000 0.919 18 Q CA -0.647 55.144 55.803 -0.020 0.000 0.908 18 Q CB 1.088 29.809 28.738 -0.028 0.000 1.245 18 Q HN 0.360 nan 8.270 nan 0.000 0.437 19 L N 3.239 124.454 121.223 -0.014 0.000 2.275 19 L HA 0.485 4.826 4.340 0.001 0.000 0.288 19 L C -0.345 176.518 176.870 -0.013 0.000 1.046 19 L CA -0.227 54.606 54.840 -0.011 0.000 0.805 19 L CB 0.948 43.003 42.059 -0.007 0.000 1.193 19 L HN 0.450 nan 8.230 nan 0.000 0.426 20 K N 2.448 122.840 120.400 -0.013 0.000 2.443 20 K HA 0.482 4.803 4.320 0.001 0.000 0.251 20 K C -1.103 175.490 176.600 -0.011 0.000 0.972 20 K CA -0.978 55.300 56.287 -0.015 0.000 0.833 20 K CB 2.538 35.025 32.500 -0.021 0.000 1.317 20 K HN 0.387 nan 8.250 nan 0.000 0.441 21 E N 0.858 121.052 120.200 -0.011 0.000 2.216 21 E HA 0.540 4.890 4.350 0.001 0.000 0.279 21 E C -1.057 175.536 176.600 -0.012 0.000 0.997 21 E CA -0.521 55.873 56.400 -0.009 0.000 0.817 21 E CB 1.964 31.660 29.700 -0.007 0.000 1.096 21 E HN 0.634 nan 8.360 nan 0.000 0.393 22 A N 2.603 125.417 122.820 -0.011 0.000 2.556 22 A HA 0.536 4.857 4.320 0.001 0.000 0.294 22 A C -1.504 176.072 177.584 -0.013 0.000 1.091 22 A CA -0.724 51.305 52.037 -0.013 0.000 0.704 22 A CB 1.289 20.280 19.000 -0.014 0.000 1.300 22 A HN 0.437 nan 8.150 nan 0.000 0.406 23 L N 1.601 122.815 121.223 -0.016 0.000 2.275 23 L HA 0.535 4.876 4.340 0.001 0.000 0.288 23 L C -0.679 176.179 176.870 -0.021 0.000 1.046 23 L CA -0.273 54.556 54.840 -0.018 0.000 0.805 23 L CB 0.700 42.747 42.059 -0.020 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.014 126.223 121.223 -0.023 0.000 2.433 24 L HA 0.242 4.583 4.340 0.001 0.000 0.275 24 L C -0.342 176.511 176.870 -0.029 0.000 1.128 24 L CA 0.075 54.899 54.840 -0.026 0.000 0.875 24 L CB 0.165 42.206 42.059 -0.030 0.000 1.171 24 L HN 0.596 nan 8.230 nan 0.000 0.463 25 D N 2.056 122.439 120.400 -0.027 0.000 2.408 25 D HA 0.091 4.732 4.640 0.001 0.000 0.261 25 D C 1.191 177.475 176.300 -0.027 0.000 1.190 25 D CA -0.376 53.607 54.000 -0.029 0.000 0.910 25 D CB 1.261 42.044 40.800 -0.028 0.000 1.097 25 D HN 0.587 nan 8.370 nan 0.000 0.522 26 T N -0.602 113.935 114.554 -0.028 0.000 3.007 26 T HA 0.007 4.357 4.350 0.001 0.000 0.270 26 T C 1.666 176.352 174.700 -0.023 0.000 1.107 26 T CA 0.727 62.813 62.100 -0.023 0.000 1.118 26 T CB 0.076 68.932 68.868 -0.021 0.000 0.889 26 T HN 0.277 nan 8.240 nan 0.000 0.506 27 G N 0.520 109.302 108.800 -0.029 0.000 2.985 27 G HA2 0.512 4.473 3.960 0.001 0.000 0.209 27 G HA3 0.512 4.473 3.960 0.001 0.000 0.209 27 G C 0.396 175.279 174.900 -0.029 0.000 1.165 27 G CA -0.010 45.072 45.100 -0.029 0.000 0.776 27 G HN 0.802 nan 8.290 nan 0.000 0.541 28 A N 0.487 123.291 122.820 -0.027 0.000 2.260 28 A HA 0.527 4.848 4.320 0.001 0.000 0.314 28 A C 0.701 178.274 177.584 -0.018 0.000 1.257 28 A CA -0.502 51.519 52.037 -0.027 0.000 0.871 28 A CB 0.838 19.822 19.000 -0.027 0.000 1.166 28 A HN 0.058 nan 8.150 nan 0.000 0.522 29 D N 0.987 121.377 120.400 -0.017 0.000 2.144 29 D HA -0.051 4.589 4.640 0.001 0.000 0.200 29 D C -0.097 176.201 176.300 -0.003 0.000 0.978 29 D CA 1.520 55.516 54.000 -0.008 0.000 0.833 29 D CB 0.205 41.002 40.800 -0.004 0.000 0.961 29 D HN 0.599 nan 8.370 nan 0.000 0.470 30 D N -0.387 120.009 120.400 -0.006 0.000 2.350 30 D HA 0.246 4.887 4.640 0.001 0.000 0.238 30 D C -0.320 175.978 176.300 -0.002 0.000 0.989 30 D CA -0.315 53.685 54.000 0.001 0.000 0.921 30 D CB 1.591 42.393 40.800 0.004 0.000 1.297 30 D HN -0.277 nan 8.370 nan 0.000 0.490 31 T N 0.683 115.240 114.554 0.005 0.000 2.743 31 T HA 0.422 4.772 4.350 0.001 0.000 0.293 31 T C -0.130 174.573 174.700 0.004 0.000 0.945 31 T CA -0.412 61.689 62.100 0.002 0.000 1.030 31 T CB 0.636 69.508 68.868 0.007 0.000 0.912 31 T HN 0.036 nan 8.240 nan 0.000 0.483 32 V N 5.777 125.687 119.914 -0.006 0.000 2.525 32 V HA 0.484 4.605 4.120 0.001 0.000 0.299 32 V C -0.329 175.755 176.094 -0.016 0.000 1.034 32 V CA -0.870 61.425 62.300 -0.008 0.000 0.863 32 V CB 1.469 33.282 31.823 -0.016 0.000 0.999 32 V HN 0.729 nan 8.190 nan 0.000 0.423 33 L N 3.013 124.226 121.223 -0.018 0.000 2.330 33 L HA 0.607 4.948 4.340 0.001 0.000 0.271 33 L C 0.510 177.360 176.870 -0.034 0.000 1.013 33 L CA -0.758 54.065 54.840 -0.029 0.000 0.816 33 L CB 2.020 44.054 42.059 -0.041 0.000 1.287 33 L HN 0.598 nan 8.230 nan 0.000 0.435 34 E N 0.627 120.806 120.200 -0.035 0.000 2.409 34 E HA -0.005 4.346 4.350 0.001 0.000 0.257 34 E C -0.364 176.208 176.600 -0.047 0.000 1.150 34 E CA -0.495 55.883 56.400 -0.037 0.000 0.942 34 E CB 0.493 30.174 29.700 -0.032 0.000 0.979 34 E HN 0.313 nan 8.360 nan 0.000 0.447 35 E N 1.886 122.057 120.200 -0.047 0.000 2.765 35 E HA -0.089 4.262 4.350 0.001 0.000 0.256 35 E C -0.621 175.941 176.600 -0.062 0.000 0.935 35 E CA 0.924 57.290 56.400 -0.057 0.000 0.954 35 E CB -0.119 29.552 29.700 -0.048 0.000 0.908 35 E HN 0.465 nan 8.360 nan 0.000 0.500 36 M N 1.655 121.206 119.600 -0.082 0.000 2.833 36 M HA 0.438 4.919 4.480 0.001 0.000 0.270 36 M C -1.261 174.972 176.300 -0.113 0.000 1.209 36 M CA -0.864 54.383 55.300 -0.089 0.000 0.826 36 M CB 1.449 33.990 32.600 -0.098 0.000 1.657 36 M HN 0.092 nan 8.290 nan 0.000 0.492 37 N N 0.764 119.403 118.700 -0.101 0.000 2.438 37 N HA 0.748 5.489 4.740 0.001 0.000 0.282 37 N C -1.641 173.772 175.510 -0.162 0.000 1.037 37 N CA -0.508 52.482 53.050 -0.100 0.000 0.942 37 N CB 1.559 40.019 38.487 -0.046 0.000 1.136 37 N HN 0.427 nan 8.380 nan 0.000 0.481 38 L N 2.752 123.830 121.223 -0.242 0.000 2.401 38 L HA 0.615 4.955 4.340 0.001 0.000 0.266 38 L C -2.154 174.670 176.870 -0.076 0.000 0.991 38 L CA -1.907 52.739 54.840 -0.324 0.000 0.818 38 L CB 2.169 43.698 42.059 -0.884 0.000 1.321 38 L HN 0.385 nan 8.230 nan 0.000 0.413 39 P HA 0.514 nan 4.420 nan 0.000 0.277 39 P C -0.085 177.351 177.300 0.226 0.000 1.240 39 P CA 0.149 63.318 63.100 0.115 0.000 0.798 39 P CB 1.544 33.281 31.700 0.061 0.000 0.979 40 G N -0.805 108.142 108.800 0.244 0.000 2.566 40 G HA2 0.296 4.257 3.960 0.001 0.000 0.599 40 G HA3 0.296 4.257 3.960 0.001 0.000 0.599 40 G C -0.403 174.655 174.900 0.264 0.000 1.292 40 G CA -0.404 44.829 45.100 0.221 0.000 0.922 40 G HN 0.684 nan 8.290 nan 0.000 0.514 41 R N -0.455 120.122 120.500 0.128 0.000 2.539 41 R HA 0.668 5.009 4.340 0.001 0.000 0.275 41 R C 0.545 176.840 176.300 -0.008 0.000 1.077 41 R CA 0.827 56.918 56.100 -0.015 0.000 1.097 41 R CB 0.239 30.489 30.300 -0.084 0.000 1.018 41 R HN 1.841 nan 8.270 nan 0.000 0.483 42 W N -1.773 119.368 121.300 -0.266 0.000 2.992 42 W HA 0.782 5.442 4.660 0.001 0.000 0.342 42 W C -0.609 175.759 176.519 -0.253 0.000 1.176 42 W CA -0.728 56.339 57.345 -0.464 0.000 1.118 42 W CB 0.804 29.651 29.460 -1.022 0.000 1.457 42 W HN 0.849 nan 8.180 nan 0.000 0.573 43 K N 1.602 122.038 120.400 0.059 0.000 2.270 43 K HA 0.649 4.970 4.320 0.001 0.000 0.255 43 K C -3.000 173.751 176.600 0.252 0.000 0.936 43 K CA -1.761 54.535 56.287 0.015 0.000 0.809 43 K CB 0.792 33.286 32.500 -0.011 0.000 1.131 43 K HN 0.279 nan 8.250 nan 0.000 0.427 44 P HA 0.208 nan 4.420 nan 0.000 0.268 44 P C -0.786 176.597 177.300 0.138 0.000 1.204 44 P CA -0.061 63.199 63.100 0.267 0.000 0.768 44 P CB 0.680 32.499 31.700 0.199 0.000 0.842 45 K N 2.644 123.118 120.400 0.124 0.000 2.495 45 K HA 0.629 4.949 4.320 0.001 0.000 0.268 45 K C -1.312 175.346 176.600 0.096 0.000 1.008 45 K CA -0.880 55.462 56.287 0.092 0.000 0.882 45 K CB 1.630 34.178 32.500 0.081 0.000 1.443 45 K HN 0.360 nan 8.250 nan 0.000 0.447 46 M N 3.577 123.244 119.600 0.111 0.000 2.395 46 M HA 0.486 4.967 4.480 0.001 0.000 0.307 46 M C -0.559 175.852 176.300 0.184 0.000 1.091 46 M CA -0.932 54.463 55.300 0.159 0.000 0.919 46 M CB 1.875 34.591 32.600 0.194 0.000 1.662 46 M HN 0.563 nan 8.290 nan 0.000 0.440 47 I N -1.105 119.544 120.570 0.132 0.000 2.934 47 I HA 1.026 5.197 4.170 0.001 0.000 0.306 47 I C -0.444 175.465 176.117 -0.345 0.000 1.110 47 I CA -0.904 60.394 61.300 -0.004 0.000 1.019 47 I CB 2.337 40.312 38.000 -0.042 0.000 1.227 47 I HN 0.661 nan 8.210 nan 0.000 0.434 48 G N 1.298 109.638 108.800 -0.767 0.000 2.461 48 G HA2 0.713 4.674 3.960 0.001 0.000 0.323 48 G HA3 0.713 4.674 3.960 0.001 0.000 0.323 48 G C -0.616 173.944 174.900 -0.567 0.000 1.229 48 G CA -0.522 43.786 45.100 -1.320 0.000 0.941 48 G HN 1.078 nan 8.290 nan 0.000 0.477 49 G N 0.179 108.733 108.800 -0.410 0.000 3.217 49 G HA2 0.418 4.378 3.960 0.001 0.000 0.213 49 G HA3 0.418 4.378 3.960 0.001 0.000 0.213 49 G C 0.949 175.754 174.900 -0.158 0.000 1.294 49 G CA -0.564 44.405 45.100 -0.218 0.000 0.987 49 G HN 0.627 nan 8.290 nan 0.000 0.584 50 I N 0.083 120.595 120.570 -0.097 0.000 2.335 50 I HA -0.051 4.119 4.170 0.001 0.000 0.251 50 I C 2.110 178.199 176.117 -0.046 0.000 1.129 50 I CA 1.793 63.056 61.300 -0.061 0.000 1.402 50 I CB 0.090 38.063 38.000 -0.045 0.000 1.069 50 I HN 0.464 nan 8.210 nan 0.000 0.424 51 G N -0.333 108.436 108.800 -0.050 0.000 3.233 51 G HA2 0.494 4.454 3.960 0.001 0.000 0.234 51 G HA3 0.494 4.454 3.960 0.001 0.000 0.234 51 G C 0.475 175.374 174.900 -0.002 0.000 1.137 51 G CA 0.422 45.510 45.100 -0.021 0.000 0.763 51 G HN 0.696 nan 8.290 nan 0.000 0.549 52 G N -0.598 108.187 108.800 -0.026 0.000 2.306 52 G HA2 0.097 4.058 3.960 0.001 0.000 0.262 52 G HA3 0.097 4.058 3.960 0.001 0.000 0.262 52 G C -1.153 173.689 174.900 -0.096 0.000 1.263 52 G CA -1.067 44.068 45.100 0.057 0.000 1.088 52 G HN 0.190 nan 8.290 nan 0.000 0.489 53 F N 0.948 120.899 119.950 0.002 0.000 2.458 53 F HA 0.803 5.330 4.527 0.000 0.000 0.330 53 F C 1.046 176.849 175.800 0.004 0.000 1.082 53 F CA -0.352 57.651 58.000 0.004 0.000 0.995 53 F CB 1.756 40.759 39.000 0.005 0.000 1.170 53 F HN 0.638 nan 8.300 nan 0.000 0.478 54 I N -0.902 119.730 120.570 0.105 0.000 2.892 54 I HA 0.613 4.784 4.170 0.001 0.000 0.306 54 I C -1.283 174.889 176.117 0.090 0.000 1.078 54 I CA -1.238 60.105 61.300 0.073 0.000 1.032 54 I CB 2.269 40.277 38.000 0.014 0.000 1.229 54 I HN 0.384 nan 8.210 nan 0.000 0.435 55 K N 3.118 123.558 120.400 0.067 0.000 2.205 55 K HA 0.633 4.953 4.320 0.001 0.000 0.279 55 K C -0.581 176.038 176.600 0.031 0.000 1.027 55 K CA -0.628 55.695 56.287 0.061 0.000 0.932 55 K CB 1.889 34.423 32.500 0.058 0.000 1.032 55 K HN 0.581 nan 8.250 nan 0.000 0.466 56 V N -0.608 119.327 119.914 0.034 0.000 3.160 56 V HA 0.569 4.690 4.120 0.001 0.000 0.310 56 V C -0.902 175.188 176.094 -0.007 0.000 1.181 56 V CA -1.358 60.944 62.300 0.002 0.000 1.047 56 V CB 1.941 33.774 31.823 0.017 0.000 1.068 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.626 122.074 120.500 -0.087 0.000 2.294 57 R HA 0.477 4.818 4.340 0.001 0.000 0.319 57 R C -0.674 175.612 176.300 -0.023 0.000 0.984 57 R CA -0.424 55.576 56.100 -0.167 0.000 0.861 57 R CB 1.743 31.614 30.300 -0.715 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.643 123.462 119.800 0.032 0.000 2.360 58 Q HA 0.193 4.534 4.340 0.001 0.000 0.254 58 Q C -1.425 174.565 176.000 -0.016 0.000 0.975 58 Q CA -0.453 55.384 55.803 0.056 0.000 0.912 58 Q CB 0.673 29.453 28.738 0.070 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.452 59 Y N 2.437 122.802 120.300 0.109 0.000 2.331 59 Y HA 0.305 4.856 4.550 0.001 0.000 0.338 59 Y C -0.130 175.813 175.900 0.071 0.000 0.992 59 Y CA -0.718 57.447 58.100 0.108 0.000 1.121 59 Y CB 1.371 39.876 38.460 0.076 0.000 1.184 59 Y HN 0.562 nan 8.280 nan 0.000 0.469 60 D N 2.874 123.389 120.400 0.190 0.000 2.217 60 D HA 0.178 4.819 4.640 0.001 0.000 0.248 60 D C -0.270 176.096 176.300 0.111 0.000 1.008 60 D CA -0.211 53.862 54.000 0.121 0.000 0.914 60 D CB 1.316 42.163 40.800 0.079 0.000 1.182 60 D HN 0.476 nan 8.370 nan 0.000 0.451 61 Q N 0.149 119.997 119.800 0.079 0.000 2.478 61 Q HA -0.155 4.186 4.340 0.001 0.000 0.286 61 Q C -0.580 175.456 176.000 0.060 0.000 1.299 61 Q CA 0.607 56.446 55.803 0.061 0.000 0.826 61 Q CB -1.335 27.435 28.738 0.054 0.000 1.199 61 Q HN 0.436 nan 8.270 nan 0.000 0.451 62 I N 1.291 121.897 120.570 0.059 0.000 2.331 62 I HA 0.299 4.470 4.170 0.001 0.000 0.292 62 I C -1.874 174.256 176.117 0.022 0.000 0.998 62 I CA -2.386 58.936 61.300 0.037 0.000 1.267 62 I CB 0.877 38.892 38.000 0.025 0.000 1.386 62 I HN -0.146 nan 8.210 nan 0.000 0.476 63 P HA 0.419 nan 4.420 nan 0.000 0.281 63 P C -0.645 176.657 177.300 0.003 0.000 1.252 63 P CA -0.066 63.040 63.100 0.010 0.000 0.778 63 P CB 0.734 32.439 31.700 0.008 0.000 0.895 64 I N 1.463 122.038 120.570 0.008 0.000 2.582 64 I HA 0.334 4.505 4.170 0.001 0.000 0.292 64 I C 0.184 176.312 176.117 0.017 0.000 1.066 64 I CA -0.846 60.457 61.300 0.006 0.000 1.053 64 I CB 2.640 40.642 38.000 0.004 0.000 1.241 64 I HN 0.250 nan 8.210 nan 0.000 0.421 65 E N 6.732 126.942 120.200 0.017 0.000 2.109 65 E HA 0.499 4.850 4.350 0.001 0.000 0.278 65 E C -1.263 175.360 176.600 0.040 0.000 0.954 65 E CA -0.558 55.860 56.400 0.031 0.000 0.779 65 E CB 1.228 30.941 29.700 0.020 0.000 1.093 65 E HN 0.487 nan 8.360 nan 0.000 0.401 66 I N 4.816 125.424 120.570 0.064 0.000 2.359 66 I HA 0.152 4.322 4.170 0.001 0.000 0.284 66 I C 0.017 176.184 176.117 0.084 0.000 1.018 66 I CA -0.729 60.602 61.300 0.052 0.000 1.173 66 I CB 1.049 39.068 38.000 0.030 0.000 1.326 66 I HN 0.747 nan 8.210 nan 0.000 0.462 67 C N 5.250 124.590 119.300 0.067 0.000 4.268 67 C HA -0.175 4.286 4.460 0.001 0.000 0.299 67 C C 1.609 176.707 174.990 0.180 0.000 1.429 67 C CA 0.725 59.800 59.018 0.094 0.000 2.018 67 C CB -2.479 25.302 27.740 0.068 0.000 1.277 67 C HN 1.283 nan 8.230 nan 0.000 0.767 68 G N -1.494 107.379 108.800 0.122 0.000 2.195 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.246 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.246 68 G C -0.117 174.785 174.900 0.003 0.000 0.984 68 G CA 0.483 45.621 45.100 0.063 0.000 0.633 68 G HN 0.843 nan 8.290 nan 0.000 0.525 69 H N 1.173 120.244 119.070 0.001 0.000 2.458 69 H HA 0.600 5.157 4.556 0.001 0.000 0.330 69 H C 0.597 175.926 175.328 0.001 0.000 1.111 69 H CA 0.235 56.284 56.048 0.002 0.000 1.245 69 H CB 1.397 31.161 29.762 0.002 0.000 1.456 69 H HN 0.558 nan 8.280 nan 0.000 0.488 70 K N 1.544 121.984 120.400 0.067 0.000 2.205 70 K HA 0.681 5.002 4.320 0.001 0.000 0.279 70 K C -0.468 176.163 176.600 0.052 0.000 1.027 70 K CA -0.243 56.069 56.287 0.043 0.000 0.932 70 K CB 1.099 33.606 32.500 0.012 0.000 1.032 70 K HN 0.766 nan 8.250 nan 0.000 0.466 71 A N 1.386 124.230 122.820 0.040 0.000 2.498 71 A HA 0.892 5.213 4.320 0.001 0.000 0.298 71 A C -1.045 176.554 177.584 0.026 0.000 1.075 71 A CA -0.687 51.370 52.037 0.034 0.000 0.714 71 A CB 1.069 20.088 19.000 0.033 0.000 1.299 71 A HN 0.739 nan 8.150 nan 0.000 0.407 72 I N 1.244 121.829 120.570 0.026 0.000 2.497 72 I HA 0.638 4.809 4.170 0.001 0.000 0.284 72 I C 0.371 176.505 176.117 0.030 0.000 1.060 72 I CA -0.166 61.150 61.300 0.026 0.000 1.071 72 I CB 1.989 40.004 38.000 0.024 0.000 1.216 72 I HN 0.974 nan 8.210 nan 0.000 0.442 73 G N 3.237 112.058 108.800 0.034 0.000 2.494 73 G HA2 0.377 4.338 3.960 0.001 0.000 0.308 73 G HA3 0.377 4.338 3.960 0.001 0.000 0.308 73 G C -1.242 173.689 174.900 0.051 0.000 1.263 73 G CA -0.435 44.688 45.100 0.039 0.000 0.840 73 G HN 0.278 nan 8.290 nan 0.000 0.479 74 T N 0.388 114.974 114.554 0.053 0.000 2.884 74 T HA 0.507 4.858 4.350 0.001 0.000 0.298 74 T C -0.290 174.452 174.700 0.070 0.000 0.998 74 T CA 0.082 62.224 62.100 0.071 0.000 1.124 74 T CB 1.259 70.164 68.868 0.061 0.000 0.931 74 T HN 0.530 nan 8.240 nan 0.000 0.531 75 V N 5.175 125.151 119.914 0.103 0.000 2.483 75 V HA 0.410 4.531 4.120 0.001 0.000 0.297 75 V C -0.255 175.922 176.094 0.140 0.000 1.027 75 V CA -0.871 61.482 62.300 0.088 0.000 0.855 75 V CB 1.570 33.423 31.823 0.049 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.124 126.400 121.223 0.089 0.000 2.307 76 L HA 0.682 5.022 4.340 0.001 0.000 0.282 76 L C -0.577 176.331 176.870 0.062 0.000 1.051 76 L CA -0.765 54.128 54.840 0.088 0.000 0.804 76 L CB 1.785 43.873 42.059 0.048 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.183 122.139 119.914 0.071 0.000 2.448 77 V HA 0.934 5.055 4.120 0.001 0.000 0.295 77 V C 0.374 176.452 176.094 -0.027 0.000 1.025 77 V CA -0.183 62.124 62.300 0.011 0.000 0.859 77 V CB 1.275 33.104 31.823 0.011 0.000 0.988 77 V HN 1.027 nan 8.190 nan 0.000 0.431 78 G N 5.310 114.090 108.800 -0.034 0.000 2.325 78 G HA2 0.388 4.349 3.960 0.001 0.000 0.295 78 G HA3 0.388 4.349 3.960 0.001 0.000 0.295 78 G C -3.150 171.732 174.900 -0.030 0.000 1.274 78 G CA -0.462 44.615 45.100 -0.038 0.000 0.857 78 G HN 0.381 nan 8.290 nan 0.000 0.499 79 P HA 0.197 nan 4.420 nan 0.000 0.218 79 P C 0.333 177.619 177.300 -0.023 0.000 1.793 79 P CA 0.242 63.329 63.100 -0.021 0.000 0.941 79 P CB -0.109 31.582 31.700 -0.014 0.000 1.919 80 T N 2.194 116.732 114.554 -0.026 0.000 2.918 80 T HA 0.161 4.512 4.350 0.001 0.000 0.302 80 T C -1.024 173.661 174.700 -0.025 0.000 1.045 80 T CA -1.669 60.414 62.100 -0.028 0.000 1.114 80 T CB 0.470 69.320 68.868 -0.029 0.000 0.965 80 T HN 0.075 nan 8.240 nan 0.000 0.540 81 P HA 0.044 nan 4.420 nan 0.000 0.218 81 P C 0.553 177.841 177.300 -0.021 0.000 1.149 81 P CA 1.008 64.095 63.100 -0.022 0.000 0.817 81 P CB 0.031 31.717 31.700 -0.022 0.000 0.785 82 T N -2.038 112.502 114.554 -0.023 0.000 2.894 82 T HA 0.302 4.653 4.350 0.001 0.000 0.309 82 T C -0.653 174.033 174.700 -0.023 0.000 1.208 82 T CA -0.975 61.112 62.100 -0.021 0.000 1.016 82 T CB 0.842 69.698 68.868 -0.019 0.000 1.192 82 T HN -0.263 nan 8.240 nan 0.000 0.491 83 N N 1.681 120.368 118.700 -0.022 0.000 2.447 83 N HA 0.335 5.075 4.740 0.001 0.000 0.263 83 N C 0.013 175.510 175.510 -0.021 0.000 1.226 83 N CA 0.076 53.113 53.050 -0.022 0.000 0.906 83 N CB 0.970 39.444 38.487 -0.022 0.000 1.060 83 N HN 0.786 nan 8.380 nan 0.000 0.468 84 V N 0.281 120.182 119.914 -0.021 0.000 2.656 84 V HA 0.540 4.660 4.120 0.001 0.000 0.307 84 V C -0.309 175.775 176.094 -0.017 0.000 1.051 84 V CA -1.028 61.260 62.300 -0.020 0.000 0.893 84 V CB 2.024 33.833 31.823 -0.024 0.000 0.999 84 V HN 0.261 nan 8.190 nan 0.000 0.426 85 I N 4.673 125.233 120.570 -0.016 0.000 2.304 85 I HA 0.636 4.807 4.170 0.001 0.000 0.291 85 I C 1.009 177.118 176.117 -0.014 0.000 1.018 85 I CA 0.320 61.612 61.300 -0.013 0.000 1.260 85 I CB 0.655 38.647 38.000 -0.013 0.000 1.390 85 I HN 0.965 nan 8.210 nan 0.000 0.475 86 G N 5.741 114.535 108.800 -0.010 0.000 2.557 86 G HA2 0.401 4.362 3.960 0.001 0.000 0.302 86 G HA3 0.401 4.362 3.960 0.001 0.000 0.302 86 G C 0.824 175.720 174.900 -0.007 0.000 1.311 86 G CA -0.534 44.559 45.100 -0.011 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.122 120.618 120.500 -0.006 0.000 2.148 87 R HA -0.113 4.227 4.340 0.001 0.000 0.227 87 R C 2.391 178.692 176.300 0.001 0.000 1.103 87 R CA 1.245 57.343 56.100 -0.004 0.000 0.983 87 R CB -0.147 30.152 30.300 -0.003 0.000 0.874 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.365 120.068 118.700 0.005 0.000 2.149 88 N HA -0.204 4.537 4.740 0.001 0.000 0.188 88 N C 1.500 177.017 175.510 0.011 0.000 1.019 88 N CA 1.533 54.589 53.050 0.010 0.000 0.857 88 N CB -0.251 38.245 38.487 0.015 0.000 0.997 88 N HN 0.302 nan 8.380 nan 0.000 0.426 89 L N -0.293 120.935 121.223 0.008 0.000 2.470 89 L HA 0.225 4.565 4.340 0.001 0.000 0.219 89 L C 2.425 179.297 176.870 0.003 0.000 1.071 89 L CA -0.028 54.818 54.840 0.009 0.000 0.850 89 L CB -0.125 41.940 42.059 0.010 0.000 1.040 89 L HN -0.013 nan 8.230 nan 0.000 0.475 90 L N 0.254 121.474 121.223 -0.005 0.000 2.083 90 L HA -0.181 4.160 4.340 0.001 0.000 0.209 90 L C 2.837 179.701 176.870 -0.010 0.000 1.083 90 L CA 1.959 56.791 54.840 -0.014 0.000 0.752 90 L CB -1.002 41.046 42.059 -0.018 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.333 111.220 114.554 -0.002 0.000 2.788 91 T HA -0.220 4.131 4.350 0.001 0.000 0.268 91 T C 1.759 176.465 174.700 0.009 0.000 1.044 91 T CA 0.994 63.095 62.100 0.002 0.000 1.139 91 T CB -0.286 68.585 68.868 0.005 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.983 120.791 119.800 0.014 0.000 2.167 92 Q HA 0.080 4.421 4.340 0.001 0.000 0.202 92 Q C 2.408 178.431 176.000 0.038 0.000 0.970 92 Q CA 1.415 57.233 55.803 0.025 0.000 0.855 92 Q CB -0.427 28.327 28.738 0.027 0.000 0.911 92 Q HN 0.843 nan 8.270 nan 0.000 0.438 93 I N -3.679 116.908 120.570 0.028 0.000 3.793 93 I HA 0.327 4.498 4.170 0.001 0.000 0.315 93 I C 0.763 176.883 176.117 0.005 0.000 1.275 93 I CA 0.600 61.924 61.300 0.041 0.000 1.214 93 I CB -0.077 37.920 38.000 -0.004 0.000 1.018 93 I HN 0.169 nan 8.210 nan 0.000 0.439 94 G N 1.454 110.256 108.800 0.003 0.000 2.160 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 94 G C 0.176 175.059 174.900 -0.028 0.000 1.022 94 G CA 0.058 45.158 45.100 -0.001 0.000 0.741 94 G HN 0.578 nan 8.290 nan 0.000 0.508 95 C N 2.153 121.428 119.300 -0.041 0.000 2.499 95 C HA 0.795 5.255 4.460 0.001 0.000 0.386 95 C C 1.219 176.194 174.990 -0.025 0.000 1.293 95 C CA 0.726 59.715 59.018 -0.048 0.000 1.884 95 C CB -0.516 27.191 27.740 -0.055 0.000 2.509 95 C HN 1.000 nan 8.230 nan 0.000 0.566 96 T N 4.564 119.106 114.554 -0.020 0.000 2.916 96 T HA 0.635 4.986 4.350 0.001 0.000 0.292 96 T C -0.744 173.958 174.700 0.004 0.000 1.064 96 T CA -0.823 61.273 62.100 -0.007 0.000 1.011 96 T CB 1.039 69.903 68.868 -0.008 0.000 1.152 96 T HN 0.589 nan 8.240 nan 0.000 0.510 97 L N 1.909 123.147 121.223 0.025 0.000 2.307 97 L HA 0.554 4.895 4.340 0.001 0.000 0.282 97 L C 0.056 176.975 176.870 0.082 0.000 1.051 97 L CA -0.824 54.055 54.840 0.064 0.000 0.804 97 L CB 0.985 43.103 42.059 0.098 0.000 1.197 97 L HN 0.696 nan 8.230 nan 0.000 0.431 98 N N 3.657 122.426 118.700 0.114 0.000 2.310 98 N HA 0.624 5.365 4.740 0.001 0.000 0.292 98 N C -1.281 174.344 175.510 0.193 0.000 1.049 98 N CA -0.351 52.733 53.050 0.057 0.000 0.849 98 N CB 2.810 41.302 38.487 0.009 0.000 1.532 98 N HN 0.390 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.024 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 -0.023 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574