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 1rl8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 31.722 31.700 0.036 0.000 0.726 2 Q N 0.562 120.377 119.800 0.024 0.000 2.293 2 Q HA 0.661 5.000 4.340 -0.001 0.000 0.261 2 Q C -1.093 174.925 176.000 0.028 0.000 0.960 2 Q CA -0.675 55.142 55.803 0.023 0.000 0.882 2 Q CB 1.118 29.875 28.738 0.030 0.000 1.275 2 Q HN 0.378 nan 8.270 nan 0.000 0.445 3 I N 3.730 124.314 120.570 0.023 0.000 2.410 3 I HA 0.218 4.387 4.170 -0.001 0.000 0.286 3 I C 0.418 176.553 176.117 0.029 0.000 1.009 3 I CA -0.672 60.645 61.300 0.028 0.000 1.111 3 I CB 1.925 39.933 38.000 0.013 0.000 1.262 3 I HN 0.670 nan 8.210 nan 0.000 0.443 4 T N 3.489 118.077 114.554 0.057 0.000 2.816 4 T HA 0.485 4.835 4.350 -0.001 0.000 0.282 4 T C 0.454 175.154 174.700 -0.001 0.000 0.993 4 T CA -0.577 61.554 62.100 0.053 0.000 0.994 4 T CB 1.318 70.292 68.868 0.176 0.000 1.025 4 T HN 0.470 nan 8.240 nan 0.000 0.529 5 L N 0.002 121.134 121.223 -0.152 0.000 2.928 5 L HA 0.339 4.678 4.340 -0.001 0.000 0.246 5 L C 0.929 177.626 176.870 -0.289 0.000 1.239 5 L CA -0.584 54.131 54.840 -0.209 0.000 1.035 5 L CB -0.382 41.534 42.059 -0.238 0.000 1.360 5 L HN 0.743 nan 8.230 nan 0.000 0.529 6 W N 0.033 121.330 121.300 -0.005 0.000 2.465 6 W HA -0.020 4.639 4.660 -0.002 0.000 0.268 6 W C 1.192 177.708 176.519 -0.006 0.000 1.242 6 W CA 0.251 57.592 57.345 -0.006 0.000 1.248 6 W CB 0.151 29.609 29.460 -0.003 0.000 1.118 6 W HN 0.167 nan 8.180 nan 0.000 0.587 7 Q N -0.209 119.690 119.800 0.166 0.000 2.433 7 Q HA 0.343 4.682 4.340 -0.001 0.000 0.279 7 Q C -0.177 175.845 176.000 0.038 0.000 1.105 7 Q CA -1.157 54.706 55.803 0.100 0.000 0.815 7 Q CB 1.252 30.051 28.738 0.102 0.000 1.403 7 Q HN 0.002 nan 8.270 nan 0.000 0.435 8 R N 2.204 122.718 120.500 0.023 0.000 2.538 8 R HA 0.047 4.387 4.340 -0.001 0.000 0.282 8 R C -1.708 174.595 176.300 0.005 0.000 1.009 8 R CA -0.802 55.300 56.100 0.004 0.000 1.063 8 R CB -0.060 30.242 30.300 0.003 0.000 0.945 8 R HN 0.251 nan 8.270 nan 0.000 0.414 9 P HA 0.026 nan 4.420 nan 0.000 0.226 9 P C -0.643 176.656 177.300 -0.002 0.000 1.783 9 P CA 0.194 63.292 63.100 -0.004 0.000 0.980 9 P CB 0.017 31.707 31.700 -0.016 0.000 1.967 10 L N 1.789 123.014 121.223 0.003 0.000 2.349 10 L HA 0.344 4.684 4.340 -0.001 0.000 0.275 10 L C 0.935 177.808 176.870 0.005 0.000 1.115 10 L CA -0.424 54.417 54.840 0.002 0.000 0.820 10 L CB 1.202 43.264 42.059 0.004 0.000 1.135 10 L HN 0.090 nan 8.230 nan 0.000 0.445 11 V N -0.695 119.221 119.914 0.003 0.000 3.160 11 V HA 0.618 4.738 4.120 -0.001 0.000 0.310 11 V C -0.223 175.874 176.094 0.006 0.000 1.181 11 V CA -0.693 61.610 62.300 0.006 0.000 1.047 11 V CB 1.959 33.785 31.823 0.005 0.000 1.068 11 V HN 0.598 nan 8.190 nan 0.000 0.441 12 T N 3.627 118.187 114.554 0.010 0.000 2.837 12 T HA 0.734 5.083 4.350 -0.001 0.000 0.285 12 T C -0.131 174.575 174.700 0.010 0.000 0.984 12 T CA -0.014 62.091 62.100 0.008 0.000 1.049 12 T CB 0.623 69.497 68.868 0.010 0.000 0.947 12 T HN 0.959 nan 8.240 nan 0.000 0.472 13 I N -0.134 120.439 120.570 0.004 0.000 2.689 13 I HA 0.740 4.910 4.170 -0.001 0.000 0.299 13 I C -0.808 175.307 176.117 -0.002 0.000 1.059 13 I CA -1.194 60.109 61.300 0.004 0.000 1.055 13 I CB 2.309 40.308 38.000 -0.002 0.000 1.243 13 I HN 0.373 nan 8.210 nan 0.000 0.425 14 K N 6.175 126.574 120.400 -0.001 0.000 2.323 14 K HA 0.735 5.054 4.320 -0.001 0.000 0.259 14 K C -1.811 174.782 176.600 -0.012 0.000 0.947 14 K CA -0.725 55.558 56.287 -0.007 0.000 0.819 14 K CB 2.301 34.799 32.500 -0.002 0.000 1.109 14 K HN 0.864 nan 8.250 nan 0.000 0.429 15 I N 2.087 122.643 120.570 -0.023 0.000 2.775 15 I HA 0.320 4.489 4.170 -0.001 0.000 0.295 15 I C 0.243 176.332 176.117 -0.046 0.000 1.287 15 I CA 0.061 61.341 61.300 -0.034 0.000 1.029 15 I CB 1.921 39.895 38.000 -0.044 0.000 1.282 15 I HN 0.869 nan 8.210 nan 0.000 0.426 16 G N 4.457 113.228 108.800 -0.048 0.000 2.258 16 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.274 16 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.274 16 G C 1.112 175.991 174.900 -0.035 0.000 1.021 16 G CA 0.796 45.864 45.100 -0.053 0.000 0.798 16 G HN 2.206 nan 8.290 nan 0.000 0.507 17 G N -2.141 106.645 108.800 -0.024 0.000 2.212 17 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.266 17 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.266 17 G C 0.311 175.200 174.900 -0.018 0.000 0.978 17 G CA 1.317 46.407 45.100 -0.017 0.000 0.632 17 G HN 1.197 nan 8.290 nan 0.000 0.537 18 Q N -0.434 119.351 119.800 -0.025 0.000 2.226 18 Q HA 0.756 5.095 4.340 -0.001 0.000 0.256 18 Q C 0.157 176.144 176.000 -0.021 0.000 0.962 18 Q CA -0.725 55.064 55.803 -0.024 0.000 0.887 18 Q CB 1.734 30.453 28.738 -0.032 0.000 1.282 18 Q HN 0.355 nan 8.270 nan 0.000 0.449 19 L N 1.655 122.868 121.223 -0.016 0.000 2.295 19 L HA 0.582 4.921 4.340 -0.001 0.000 0.285 19 L C -0.311 176.550 176.870 -0.015 0.000 1.035 19 L CA -0.466 54.367 54.840 -0.013 0.000 0.806 19 L CB 0.988 43.043 42.059 -0.008 0.000 1.214 19 L HN 0.475 nan 8.230 nan 0.000 0.426 20 K N 1.663 122.055 120.400 -0.014 0.000 2.522 20 K HA 0.520 4.839 4.320 -0.001 0.000 0.275 20 K C -1.319 175.275 176.600 -0.010 0.000 1.006 20 K CA -0.879 55.399 56.287 -0.015 0.000 0.890 20 K CB 2.630 35.117 32.500 -0.022 0.000 1.475 20 K HN 0.449 nan 8.250 nan 0.000 0.441 21 E N 0.318 120.512 120.200 -0.009 0.000 2.207 21 E HA 0.704 5.053 4.350 -0.001 0.000 0.270 21 E C -1.362 175.233 176.600 -0.008 0.000 0.927 21 E CA -0.882 55.514 56.400 -0.006 0.000 0.799 21 E CB 2.048 31.745 29.700 -0.004 0.000 1.172 21 E HN 0.561 nan 8.360 nan 0.000 0.404 22 A N 2.121 124.937 122.820 -0.007 0.000 2.594 22 A HA 0.539 4.858 4.320 -0.001 0.000 0.291 22 A C -1.836 175.743 177.584 -0.008 0.000 1.105 22 A CA -0.683 51.348 52.037 -0.009 0.000 0.694 22 A CB 1.121 20.115 19.000 -0.010 0.000 1.291 22 A HN 0.411 nan 8.150 nan 0.000 0.410 23 L N 1.001 122.218 121.223 -0.009 0.000 2.292 23 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 23 L C -0.320 176.542 176.870 -0.013 0.000 1.065 23 L CA -0.386 54.447 54.840 -0.011 0.000 0.806 23 L CB 0.823 42.875 42.059 -0.012 0.000 1.175 23 L HN 0.601 nan 8.230 nan 0.000 0.431 24 L N 4.444 125.659 121.223 -0.015 0.000 2.385 24 L HA 0.197 4.537 4.340 -0.001 0.000 0.281 24 L C -0.251 176.607 176.870 -0.019 0.000 1.106 24 L CA -0.053 54.776 54.840 -0.018 0.000 0.856 24 L CB 0.372 42.418 42.059 -0.021 0.000 1.186 24 L HN 0.528 nan 8.230 nan 0.000 0.453 25 D N 2.074 122.463 120.400 -0.017 0.000 2.438 25 D HA 0.089 4.728 4.640 -0.001 0.000 0.257 25 D C 1.278 177.569 176.300 -0.016 0.000 1.148 25 D CA -0.381 53.608 54.000 -0.018 0.000 0.902 25 D CB 1.282 42.074 40.800 -0.014 0.000 1.062 25 D HN 0.583 nan 8.370 nan 0.000 0.518 26 T N -0.352 114.191 114.554 -0.019 0.000 2.977 26 T HA -0.053 4.296 4.350 -0.001 0.000 0.271 26 T C 1.717 176.409 174.700 -0.013 0.000 1.105 26 T CA 0.843 62.934 62.100 -0.015 0.000 1.116 26 T CB -0.039 68.819 68.868 -0.016 0.000 0.878 26 T HN 0.300 nan 8.240 nan 0.000 0.509 27 G N 0.564 109.354 108.800 -0.017 0.000 2.920 27 G HA2 0.502 4.462 3.960 -0.001 0.000 0.208 27 G HA3 0.502 4.462 3.960 -0.001 0.000 0.208 27 G C 0.354 175.250 174.900 -0.007 0.000 1.159 27 G CA 0.020 45.112 45.100 -0.014 0.000 0.784 27 G HN 0.843 nan 8.290 nan 0.000 0.535 28 A N 0.165 122.982 122.820 -0.005 0.000 2.303 28 A HA 0.562 4.881 4.320 -0.001 0.000 0.320 28 A C 0.504 178.090 177.584 0.003 0.000 1.192 28 A CA -0.507 51.531 52.037 0.001 0.000 0.821 28 A CB 1.111 20.111 19.000 0.000 0.000 1.188 28 A HN 0.009 nan 8.150 nan 0.000 0.492 29 D N 0.802 121.206 120.400 0.007 0.000 2.144 29 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 29 D C 0.055 176.361 176.300 0.011 0.000 0.978 29 D CA 1.590 55.595 54.000 0.009 0.000 0.833 29 D CB 0.286 41.093 40.800 0.010 0.000 0.961 29 D HN 0.647 nan 8.370 nan 0.000 0.470 30 D N -0.850 119.558 120.400 0.014 0.000 2.450 30 D HA 0.280 4.919 4.640 -0.001 0.000 0.238 30 D C -0.399 175.910 176.300 0.014 0.000 1.020 30 D CA -0.367 53.644 54.000 0.017 0.000 1.010 30 D CB 1.472 42.286 40.800 0.024 0.000 1.342 30 D HN -0.269 nan 8.370 nan 0.000 0.530 31 T N 0.536 115.100 114.554 0.016 0.000 2.749 31 T HA 0.476 4.826 4.350 -0.001 0.000 0.287 31 T C -0.215 174.492 174.700 0.012 0.000 0.970 31 T CA -0.514 61.593 62.100 0.010 0.000 0.980 31 T CB 0.948 69.822 68.868 0.010 0.000 0.924 31 T HN 0.057 nan 8.240 nan 0.000 0.456 32 V N 5.108 125.024 119.914 0.004 0.000 2.531 32 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 32 V C -0.942 175.145 176.094 -0.011 0.000 1.034 32 V CA -0.968 61.333 62.300 0.002 0.000 0.865 32 V CB 1.688 33.515 31.823 0.006 0.000 0.995 32 V HN 0.561 nan 8.190 nan 0.000 0.424 33 L N 2.870 124.079 121.223 -0.023 0.000 2.341 33 L HA 0.592 4.932 4.340 -0.001 0.000 0.267 33 L C 0.455 177.300 176.870 -0.041 0.000 1.009 33 L CA -0.733 54.086 54.840 -0.035 0.000 0.819 33 L CB 1.787 43.816 42.059 -0.050 0.000 1.323 33 L HN 0.675 nan 8.230 nan 0.000 0.425 34 E N 0.645 120.822 120.200 -0.039 0.000 2.425 34 E HA 0.005 4.354 4.350 -0.001 0.000 0.258 34 E C -0.284 176.284 176.600 -0.054 0.000 1.151 34 E CA -0.472 55.904 56.400 -0.040 0.000 0.958 34 E CB 0.432 30.112 29.700 -0.033 0.000 0.968 34 E HN 0.280 nan 8.360 nan 0.000 0.451 35 E N 1.928 122.097 120.200 -0.051 0.000 2.905 35 E HA -0.102 4.248 4.350 -0.001 0.000 0.240 35 E C -0.334 176.227 176.600 -0.066 0.000 0.990 35 E CA 0.908 57.271 56.400 -0.061 0.000 0.954 35 E CB -0.169 29.503 29.700 -0.048 0.000 0.908 35 E HN 0.400 nan 8.360 nan 0.000 0.532 36 M N 0.484 120.030 119.600 -0.090 0.000 2.683 36 M HA 0.440 4.919 4.480 -0.001 0.000 0.274 36 M C -0.920 175.309 176.300 -0.119 0.000 1.272 36 M CA -0.833 54.410 55.300 -0.095 0.000 0.833 36 M CB 1.808 34.346 32.600 -0.103 0.000 1.708 36 M HN -0.054 nan 8.290 nan 0.000 0.463 37 S N 2.377 118.018 115.700 -0.099 0.000 2.400 37 S HA 0.631 5.100 4.470 -0.001 0.000 0.295 37 S C -0.593 173.921 174.600 -0.144 0.000 1.113 37 S CA -0.644 57.503 58.200 -0.089 0.000 1.064 37 S CB -0.338 62.835 63.200 -0.045 0.000 0.990 37 S HN 0.492 nan 8.310 nan 0.000 0.502 38 L N 4.785 125.876 121.223 -0.221 0.000 2.354 38 L HA 0.620 4.959 4.340 -0.001 0.000 0.269 38 L C -2.045 174.779 176.870 -0.077 0.000 1.005 38 L CA -2.053 52.595 54.840 -0.321 0.000 0.819 38 L CB 2.247 43.768 42.059 -0.896 0.000 1.311 38 L HN 0.404 nan 8.230 nan 0.000 0.423 39 P HA 0.590 nan 4.420 nan 0.000 0.281 39 P C -0.193 177.261 177.300 0.257 0.000 1.264 39 P CA 0.028 63.206 63.100 0.129 0.000 0.824 39 P CB 1.908 33.649 31.700 0.067 0.000 1.092 40 G N -0.145 108.800 108.800 0.242 0.000 2.582 40 G HA2 0.273 4.232 3.960 -0.001 0.000 0.222 40 G HA3 0.273 4.232 3.960 -0.001 0.000 0.222 40 G C -0.781 174.260 174.900 0.236 0.000 1.311 40 G CA -0.311 44.928 45.100 0.230 0.000 0.915 40 G HN 0.709 nan 8.290 nan 0.000 0.528 41 A N -0.115 122.775 122.820 0.117 0.000 2.282 41 A HA 0.909 5.229 4.320 -0.001 0.000 0.319 41 A C -0.086 177.439 177.584 -0.099 0.000 1.121 41 A CA 0.497 52.511 52.037 -0.038 0.000 0.836 41 A CB 0.737 19.688 19.000 -0.082 0.000 1.146 41 A HN 2.167 nan 8.150 nan 0.000 0.494 42 W N 0.681 121.771 121.300 -0.351 0.000 3.573 42 W HA 0.520 5.180 4.660 -0.001 0.000 0.306 42 W C -1.749 174.606 176.519 -0.273 0.000 1.227 42 W CA -0.883 56.169 57.345 -0.490 0.000 1.212 42 W CB 0.451 29.223 29.460 -1.145 0.000 1.331 42 W HN 0.650 nan 8.180 nan 0.000 0.524 43 K N 4.007 124.441 120.400 0.057 0.000 2.110 43 K HA 0.450 4.769 4.320 -0.001 0.000 0.263 43 K C -2.194 174.598 176.600 0.319 0.000 0.975 43 K CA -1.634 54.661 56.287 0.014 0.000 0.895 43 K CB 1.867 34.361 32.500 -0.010 0.000 1.060 43 K HN 0.087 nan 8.250 nan 0.000 0.448 44 P HA 0.117 nan 4.420 nan 0.000 0.275 44 P C -1.120 176.281 177.300 0.168 0.000 1.228 44 P CA -0.167 63.153 63.100 0.365 0.000 0.786 44 P CB 1.096 32.975 31.700 0.300 0.000 0.927 45 K N 1.953 122.431 120.400 0.131 0.000 2.522 45 K HA 0.654 4.974 4.320 -0.001 0.000 0.275 45 K C -1.523 175.112 176.600 0.059 0.000 1.006 45 K CA -0.954 55.377 56.287 0.074 0.000 0.890 45 K CB 2.085 34.627 32.500 0.070 0.000 1.475 45 K HN 0.376 nan 8.250 nan 0.000 0.441 46 M N 3.859 123.475 119.600 0.027 0.000 2.259 46 M HA 0.489 4.968 4.480 -0.001 0.000 0.304 46 M C -1.211 175.107 176.300 0.030 0.000 1.019 46 M CA -0.693 54.622 55.300 0.025 0.000 0.922 46 M CB 1.451 34.004 32.600 -0.080 0.000 1.600 46 M HN 0.570 nan 8.290 nan 0.000 0.433 47 I N 0.686 121.307 120.570 0.086 0.000 2.693 47 I HA 1.037 5.206 4.170 -0.001 0.000 0.303 47 I C -0.260 175.938 176.117 0.135 0.000 1.025 47 I CA -0.820 60.528 61.300 0.079 0.000 1.086 47 I CB 2.068 40.106 38.000 0.064 0.000 1.268 47 I HN 0.668 nan 8.210 nan 0.000 0.440 48 G N 1.858 110.719 108.800 0.103 0.000 2.481 48 G HA2 0.768 4.727 3.960 -0.001 0.000 0.315 48 G HA3 0.768 4.727 3.960 -0.001 0.000 0.315 48 G C -0.767 174.181 174.900 0.080 0.000 1.231 48 G CA -0.604 44.576 45.100 0.134 0.000 0.968 48 G HN 1.078 nan 8.290 nan 0.000 0.482 49 G N -0.660 108.184 108.800 0.073 0.000 3.058 49 G HA2 0.436 4.396 3.960 -0.001 0.000 0.282 49 G HA3 0.436 4.396 3.960 -0.001 0.000 0.282 49 G C 0.783 175.702 174.900 0.032 0.000 1.248 49 G CA -0.469 44.655 45.100 0.039 0.000 0.822 49 G HN 0.575 nan 8.290 nan 0.000 0.579 50 I N 0.362 120.941 120.570 0.015 0.000 2.142 50 I HA -0.050 4.120 4.170 -0.001 0.000 0.240 50 I C 2.488 178.610 176.117 0.008 0.000 1.078 50 I CA 1.848 63.154 61.300 0.009 0.000 1.343 50 I CB -0.009 37.990 38.000 -0.000 0.000 1.046 50 I HN 0.511 nan 8.210 nan 0.000 0.405 51 G N -0.409 108.390 108.800 -0.002 0.000 3.061 51 G HA2 0.383 4.342 3.960 -0.001 0.000 0.208 51 G HA3 0.383 4.342 3.960 -0.001 0.000 0.208 51 G C 0.566 175.455 174.900 -0.018 0.000 1.175 51 G CA 0.577 45.669 45.100 -0.013 0.000 0.812 51 G HN 0.722 nan 8.290 nan 0.000 0.523 52 G N -0.359 108.451 108.800 0.016 0.000 2.204 52 G HA2 0.339 4.298 3.960 -0.001 0.000 0.153 52 G HA3 0.339 4.298 3.960 -0.001 0.000 0.153 52 G C -0.462 174.519 174.900 0.135 0.000 1.295 52 G CA -0.257 44.872 45.100 0.048 0.000 1.257 52 G HN 1.026 nan 8.290 nan 0.000 0.495 53 F N 0.279 120.229 119.950 0.000 0.000 2.664 53 F HA 0.908 5.435 4.527 -0.000 0.000 0.317 53 F C -0.424 175.376 175.800 0.001 0.000 1.108 53 F CA -1.187 56.814 58.000 0.001 0.000 0.957 53 F CB 1.384 40.386 39.000 0.004 0.000 1.365 53 F HN 0.991 nan 8.300 nan 0.000 0.475 54 I N -0.871 119.874 120.570 0.291 0.000 2.894 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.302 54 I C -1.641 174.627 176.117 0.252 0.000 1.188 54 I CA -1.283 60.110 61.300 0.155 0.000 1.014 54 I CB 2.683 40.713 38.000 0.050 0.000 1.242 54 I HN 0.586 nan 8.210 nan 0.000 0.430 55 K N 4.188 124.695 120.400 0.177 0.000 2.183 55 K HA 0.694 5.014 4.320 -0.001 0.000 0.274 55 K C -0.529 176.110 176.600 0.066 0.000 1.009 55 K CA -0.687 55.686 56.287 0.143 0.000 0.888 55 K CB 2.356 34.938 32.500 0.138 0.000 1.078 55 K HN 0.646 nan 8.250 nan 0.000 0.459 56 V N -0.589 119.354 119.914 0.048 0.000 3.165 56 V HA 0.581 4.700 4.120 -0.001 0.000 0.309 56 V C -1.041 175.024 176.094 -0.048 0.000 1.267 56 V CA -1.442 60.853 62.300 -0.008 0.000 1.067 56 V CB 1.978 33.808 31.823 0.012 0.000 1.082 56 V HN 0.717 nan 8.190 nan 0.000 0.451 57 R N 1.314 121.729 120.500 -0.141 0.000 2.343 57 R HA 0.491 4.830 4.340 -0.001 0.000 0.320 57 R C -0.853 175.448 176.300 0.003 0.000 0.956 57 R CA -0.474 55.465 56.100 -0.269 0.000 0.836 57 R CB 2.032 31.738 30.300 -0.991 0.000 1.151 57 R HN 0.910 nan 8.270 nan 0.000 0.450 58 Q N 3.571 123.441 119.800 0.116 0.000 2.314 58 Q HA 0.164 4.504 4.340 -0.001 0.000 0.257 58 Q C -1.383 174.706 176.000 0.148 0.000 0.975 58 Q CA -0.259 55.634 55.803 0.150 0.000 0.933 58 Q CB 0.596 29.408 28.738 0.123 0.000 1.195 58 Q HN 0.502 nan 8.270 nan 0.000 0.426 59 Y N 2.801 123.165 120.300 0.107 0.000 2.335 59 Y HA 0.285 4.835 4.550 -0.001 0.000 0.338 59 Y C -0.145 175.803 175.900 0.080 0.000 0.977 59 Y CA -0.836 57.338 58.100 0.124 0.000 1.114 59 Y CB 1.424 39.934 38.460 0.083 0.000 1.182 59 Y HN 0.596 nan 8.280 nan 0.000 0.463 60 D N 2.893 123.410 120.400 0.195 0.000 2.253 60 D HA 0.135 4.774 4.640 -0.001 0.000 0.249 60 D C -0.167 176.202 176.300 0.115 0.000 1.049 60 D CA -0.250 53.825 54.000 0.125 0.000 0.929 60 D CB 1.148 41.996 40.800 0.081 0.000 1.176 60 D HN 0.618 nan 8.370 nan 0.000 0.437 61 Q N -0.257 119.592 119.800 0.082 0.000 2.434 61 Q HA -0.180 4.159 4.340 -0.001 0.000 0.299 61 Q C -0.262 175.777 176.000 0.065 0.000 1.286 61 Q CA 0.354 56.195 55.803 0.064 0.000 0.872 61 Q CB -0.898 27.873 28.738 0.055 0.000 1.193 61 Q HN 0.403 nan 8.270 nan 0.000 0.466 62 I N 1.000 121.611 120.570 0.068 0.000 2.519 62 I HA 0.154 4.323 4.170 -0.001 0.000 0.287 62 I C 0.541 176.675 176.117 0.029 0.000 1.047 62 I CA -0.569 60.759 61.300 0.047 0.000 1.381 62 I CB 0.679 38.696 38.000 0.029 0.000 1.417 62 I HN 0.207 nan 8.210 nan 0.000 0.540 63 L N 7.970 129.205 121.223 0.020 0.000 2.326 63 L HA 0.550 4.890 4.340 -0.001 0.000 0.278 63 L C -0.530 176.345 176.870 0.008 0.000 1.092 63 L CA 0.313 55.162 54.840 0.016 0.000 0.810 63 L CB 0.849 42.917 42.059 0.015 0.000 1.153 63 L HN 0.538 nan 8.230 nan 0.000 0.439 64 I N 3.472 124.049 120.570 0.013 0.000 2.827 64 I HA 0.400 4.569 4.170 -0.001 0.000 0.298 64 I C -1.464 174.665 176.117 0.021 0.000 1.235 64 I CA -0.519 60.786 61.300 0.009 0.000 1.021 64 I CB 2.031 40.034 38.000 0.006 0.000 1.259 64 I HN 0.774 nan 8.210 nan 0.000 0.427 65 E N 7.573 127.785 120.200 0.019 0.000 2.155 65 E HA 0.485 4.835 4.350 -0.001 0.000 0.264 65 E C -1.622 175.001 176.600 0.039 0.000 0.886 65 E CA -0.627 55.793 56.400 0.034 0.000 0.752 65 E CB 1.409 31.123 29.700 0.023 0.000 1.133 65 E HN 0.502 nan 8.360 nan 0.000 0.414 66 I N 4.302 124.909 120.570 0.062 0.000 2.339 66 I HA 0.145 4.315 4.170 -0.001 0.000 0.290 66 I C 0.624 176.790 176.117 0.082 0.000 0.994 66 I CA -0.778 60.552 61.300 0.051 0.000 1.191 66 I CB 1.418 39.434 38.000 0.026 0.000 1.343 66 I HN 0.788 nan 8.210 nan 0.000 0.458 67 C N 5.441 124.777 119.300 0.059 0.000 4.099 67 C HA -0.237 4.222 4.460 -0.001 0.000 0.294 67 C C 1.547 176.614 174.990 0.128 0.000 1.504 67 C CA 1.161 60.223 59.018 0.073 0.000 2.063 67 C CB -2.169 25.604 27.740 0.055 0.000 1.292 67 C HN 1.282 nan 8.230 nan 0.000 0.782 68 G N -2.281 106.588 108.800 0.115 0.000 2.231 68 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.206 68 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.206 68 G C -0.127 174.794 174.900 0.034 0.000 0.996 68 G CA 0.282 45.428 45.100 0.077 0.000 0.645 68 G HN 0.808 nan 8.290 nan 0.000 0.498 69 H N 1.089 120.161 119.070 0.003 0.000 2.463 69 H HA 0.467 5.023 4.556 -0.001 0.000 0.332 69 H C -0.067 175.262 175.328 0.003 0.000 1.127 69 H CA -0.307 55.743 56.048 0.003 0.000 1.238 69 H CB 1.363 31.128 29.762 0.004 0.000 1.478 69 H HN 0.191 nan 8.280 nan 0.000 0.499 70 K N 1.146 121.601 120.400 0.091 0.000 2.095 70 K HA 0.732 5.051 4.320 -0.001 0.000 0.252 70 K C -0.729 175.910 176.600 0.066 0.000 0.977 70 K CA -0.753 55.569 56.287 0.058 0.000 0.900 70 K CB 1.805 34.320 32.500 0.024 0.000 1.060 70 K HN 0.636 nan 8.250 nan 0.000 0.449 71 A N 1.684 124.532 122.820 0.046 0.000 2.608 71 A HA 0.607 4.926 4.320 -0.001 0.000 0.292 71 A C -1.525 176.077 177.584 0.030 0.000 1.066 71 A CA -0.750 51.311 52.037 0.040 0.000 0.676 71 A CB 1.031 20.055 19.000 0.039 0.000 1.277 71 A HN 0.612 nan 8.150 nan 0.000 0.413 72 I N 0.746 121.334 120.570 0.029 0.000 2.509 72 I HA 0.733 4.903 4.170 -0.001 0.000 0.293 72 I C 0.556 176.692 176.117 0.031 0.000 1.020 72 I CA -0.185 61.132 61.300 0.029 0.000 1.088 72 I CB 2.310 40.327 38.000 0.029 0.000 1.267 72 I HN 1.130 nan 8.210 nan 0.000 0.430 73 G N 3.051 111.873 108.800 0.036 0.000 2.340 73 G HA2 0.247 4.206 3.960 -0.001 0.000 0.299 73 G HA3 0.247 4.206 3.960 -0.001 0.000 0.299 73 G C -1.317 173.614 174.900 0.052 0.000 1.291 73 G CA -0.561 44.563 45.100 0.040 0.000 0.841 73 G HN 0.356 nan 8.290 nan 0.000 0.500 74 T N 0.635 115.221 114.554 0.054 0.000 2.851 74 T HA 0.502 4.851 4.350 -0.001 0.000 0.298 74 T C 0.302 175.043 174.700 0.068 0.000 0.977 74 T CA 0.249 62.393 62.100 0.073 0.000 1.126 74 T CB 0.899 69.805 68.868 0.064 0.000 0.916 74 T HN 1.492 nan 8.240 nan 0.000 0.529 75 V N 1.746 121.717 119.914 0.095 0.000 2.638 75 V HA 0.712 4.832 4.120 -0.001 0.000 0.306 75 V C -1.100 175.060 176.094 0.110 0.000 1.052 75 V CA -1.286 61.054 62.300 0.067 0.000 0.885 75 V CB 1.340 33.173 31.823 0.016 0.000 0.999 75 V HN 0.503 nan 8.190 nan 0.000 0.424 76 L N 5.436 126.702 121.223 0.071 0.000 2.309 76 L HA 0.834 5.173 4.340 -0.001 0.000 0.282 76 L C 0.158 177.046 176.870 0.030 0.000 1.036 76 L CA -0.409 54.476 54.840 0.075 0.000 0.806 76 L CB 1.759 43.848 42.059 0.051 0.000 1.220 76 L HN 0.871 nan 8.230 nan 0.000 0.429 77 V N -0.301 119.624 119.914 0.017 0.000 2.604 77 V HA 1.115 5.234 4.120 -0.001 0.000 0.305 77 V C -0.086 175.973 176.094 -0.058 0.000 1.043 77 V CA 0.039 62.314 62.300 -0.043 0.000 0.888 77 V CB 1.152 32.920 31.823 -0.091 0.000 0.995 77 V HN 0.912 nan 8.190 nan 0.000 0.429 78 G N 3.504 112.274 108.800 -0.050 0.000 2.428 78 G HA2 0.553 4.512 3.960 -0.001 0.000 0.304 78 G HA3 0.553 4.512 3.960 -0.001 0.000 0.304 78 G C -3.134 171.746 174.900 -0.033 0.000 1.303 78 G CA -0.168 44.906 45.100 -0.043 0.000 0.825 78 G HN 0.589 nan 8.290 nan 0.000 0.484 79 P HA 0.158 nan 4.420 nan 0.000 0.237 79 P C 0.355 177.641 177.300 -0.023 0.000 1.723 79 P CA 0.274 63.359 63.100 -0.026 0.000 0.882 79 P CB -0.287 31.398 31.700 -0.026 0.000 1.810 80 T N 1.732 116.274 114.554 -0.020 0.000 2.901 80 T HA 0.202 4.551 4.350 -0.001 0.000 0.301 80 T C -1.582 173.106 174.700 -0.019 0.000 1.012 80 T CA -1.504 60.587 62.100 -0.016 0.000 1.135 80 T CB 0.450 69.311 68.868 -0.012 0.000 0.936 80 T HN 0.003 nan 8.240 nan 0.000 0.539 81 P HA 0.315 nan 4.420 nan 0.000 0.242 81 P C -0.582 176.709 177.300 -0.016 0.000 1.197 81 P CA 0.113 63.202 63.100 -0.018 0.000 0.765 81 P CB 0.155 31.844 31.700 -0.018 0.000 0.936 82 A N -0.698 122.113 122.820 -0.015 0.000 2.583 82 A HA 0.407 4.726 4.320 -0.001 0.000 0.298 82 A C -1.243 176.332 177.584 -0.014 0.000 1.055 82 A CA -0.775 51.254 52.037 -0.014 0.000 0.714 82 A CB 0.562 19.555 19.000 -0.012 0.000 1.277 82 A HN -0.217 nan 8.150 nan 0.000 0.406 83 N N 0.921 119.612 118.700 -0.015 0.000 2.470 83 N HA 0.511 5.250 4.740 -0.001 0.000 0.268 83 N C -0.807 174.695 175.510 -0.012 0.000 1.136 83 N CA 0.409 53.449 53.050 -0.016 0.000 0.961 83 N CB 0.640 39.117 38.487 -0.018 0.000 1.067 83 N HN 0.560 nan 8.380 nan 0.000 0.468 84 I N 2.843 123.407 120.570 -0.011 0.000 2.466 84 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 84 I C -0.368 175.744 176.117 -0.007 0.000 1.026 84 I CA -0.740 60.554 61.300 -0.008 0.000 1.078 84 I CB 1.852 39.849 38.000 -0.006 0.000 1.249 84 I HN 0.144 nan 8.210 nan 0.000 0.429 85 I N 5.105 125.670 120.570 -0.008 0.000 2.312 85 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 85 I C 0.844 176.958 176.117 -0.006 0.000 1.008 85 I CA 0.015 61.311 61.300 -0.006 0.000 1.226 85 I CB 0.700 38.695 38.000 -0.009 0.000 1.371 85 I HN 0.665 nan 8.210 nan 0.000 0.468 86 G N 5.772 114.572 108.800 -0.001 0.000 2.532 86 G HA2 0.369 4.328 3.960 -0.001 0.000 0.291 86 G HA3 0.369 4.328 3.960 -0.001 0.000 0.291 86 G C 0.873 175.773 174.900 -0.000 0.000 1.349 86 G CA -0.511 44.589 45.100 -0.000 0.000 1.038 86 G HN 0.574 nan 8.290 nan 0.000 0.518 87 R N 0.159 120.660 120.500 0.001 0.000 2.152 87 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 87 R C 2.398 178.701 176.300 0.004 0.000 1.117 87 R CA 1.362 57.463 56.100 0.001 0.000 0.981 87 R CB -0.180 30.122 30.300 0.002 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 0.969 119.674 118.700 0.008 0.000 2.149 88 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 88 N C 1.340 176.857 175.510 0.011 0.000 1.019 88 N CA 1.481 54.538 53.050 0.012 0.000 0.857 88 N CB -0.133 38.365 38.487 0.018 0.000 0.997 88 N HN 0.149 nan 8.380 nan 0.000 0.426 89 L N 0.396 121.623 121.223 0.008 0.000 2.408 89 L HA 0.288 4.627 4.340 -0.001 0.000 0.215 89 L C 2.513 179.382 176.870 -0.003 0.000 1.081 89 L CA 0.297 55.141 54.840 0.007 0.000 0.840 89 L CB -0.857 41.207 42.059 0.008 0.000 1.002 89 L HN 0.065 nan 8.230 nan 0.000 0.468 90 L N -0.369 120.848 121.223 -0.009 0.000 2.083 90 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 90 L C 2.555 179.412 176.870 -0.021 0.000 1.083 90 L CA 1.803 56.630 54.840 -0.022 0.000 0.752 90 L CB -1.058 40.988 42.059 -0.020 0.000 0.899 90 L HN 0.433 nan 8.230 nan 0.000 0.433 91 T N -3.092 111.457 114.554 -0.008 0.000 2.720 91 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 91 T C 1.768 176.467 174.700 -0.002 0.000 1.037 91 T CA 1.172 63.269 62.100 -0.005 0.000 1.144 91 T CB -0.389 68.481 68.868 0.003 0.000 0.864 91 T HN 0.377 nan 8.240 nan 0.000 0.444 92 Q N 1.063 120.866 119.800 0.004 0.000 2.135 92 Q HA -0.003 4.336 4.340 -0.001 0.000 0.204 92 Q C 2.354 178.368 176.000 0.023 0.000 0.981 92 Q CA 1.561 57.374 55.803 0.017 0.000 0.856 92 Q CB -0.517 28.235 28.738 0.023 0.000 0.902 92 Q HN 0.860 nan 8.270 nan 0.000 0.425 93 I N -3.907 116.657 120.570 -0.010 0.000 3.812 93 I HA 0.346 4.515 4.170 -0.001 0.000 0.320 93 I C 0.763 176.811 176.117 -0.115 0.000 1.276 93 I CA 0.429 61.696 61.300 -0.055 0.000 1.164 93 I CB -0.170 37.728 38.000 -0.170 0.000 1.009 93 I HN 0.138 nan 8.210 nan 0.000 0.431 94 G N 1.498 110.270 108.800 -0.047 0.000 2.198 94 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 94 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 94 G C 0.213 175.079 174.900 -0.056 0.000 1.042 94 G CA 0.102 45.180 45.100 -0.036 0.000 0.791 94 G HN 0.597 nan 8.290 nan 0.000 0.502 95 C N 1.803 121.063 119.300 -0.066 0.000 2.632 95 C HA 0.762 5.221 4.460 -0.001 0.000 0.415 95 C C 1.202 176.176 174.990 -0.027 0.000 1.332 95 C CA 0.794 59.778 59.018 -0.058 0.000 1.874 95 C CB -0.429 27.274 27.740 -0.061 0.000 2.596 95 C HN 1.122 nan 8.230 nan 0.000 0.590 96 T N 4.685 119.229 114.554 -0.017 0.000 2.906 96 T HA 0.592 4.942 4.350 -0.001 0.000 0.295 96 T C -0.887 173.821 174.700 0.013 0.000 1.061 96 T CA -0.788 61.312 62.100 -0.000 0.000 1.000 96 T CB 0.982 69.850 68.868 -0.000 0.000 1.103 96 T HN 0.592 nan 8.240 nan 0.000 0.486 97 L N 2.602 123.847 121.223 0.036 0.000 2.307 97 L HA 0.556 4.895 4.340 -0.001 0.000 0.282 97 L C -0.083 176.852 176.870 0.108 0.000 1.051 97 L CA -0.828 54.054 54.840 0.071 0.000 0.804 97 L CB 0.908 43.022 42.059 0.091 0.000 1.197 97 L HN 0.689 nan 8.230 nan 0.000 0.431 98 N N 4.224 123.002 118.700 0.129 0.000 2.310 98 N HA 0.577 5.317 4.740 -0.001 0.000 0.292 98 N C -1.143 174.493 175.510 0.211 0.000 1.049 98 N CA -0.332 52.782 53.050 0.106 0.000 0.849 98 N CB 2.655 41.161 38.487 0.032 0.000 1.532 98 N HN 0.412 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574