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 1vsp_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.294 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 F N 2.453 122.405 119.950 0.002 0.000 2.373 2 F HA 0.731 5.258 4.527 0.000 0.000 0.285 2 F C 1.012 176.817 175.800 0.009 0.000 1.256 2 F CA 0.147 58.150 58.000 0.004 0.000 1.297 2 F CB -0.236 38.766 39.000 0.004 0.000 1.400 2 F HN 0.717 nan 8.300 nan 0.000 0.505 3 A N -0.392 122.580 122.820 0.253 0.000 2.592 3 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 3 A C -1.780 175.867 177.584 0.104 0.000 0.994 3 A CA -0.668 51.450 52.037 0.136 0.000 0.707 3 A CB 0.230 19.288 19.000 0.098 0.000 1.273 3 A HN 0.437 nan 8.150 nan 0.000 0.413 4 I N 0.398 121.016 120.570 0.081 0.000 2.865 4 I HA 0.889 5.059 4.170 -0.000 0.000 0.302 4 I C -0.219 175.929 176.117 0.052 0.000 1.140 4 I CA -0.813 60.528 61.300 0.069 0.000 1.021 4 I CB 2.125 40.163 38.000 0.063 0.000 1.233 4 I HN 1.113 nan 8.210 nan 0.000 0.427 5 V N 3.186 123.129 119.914 0.048 0.000 3.282 5 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 5 V C -1.911 174.183 176.094 0.001 0.000 1.451 5 V CA -0.792 61.523 62.300 0.024 0.000 1.062 5 V CB 2.599 34.434 31.823 0.021 0.000 1.128 5 V HN 0.817 nan 8.190 nan 0.000 0.456 6 K N 0.648 121.038 120.400 -0.017 0.000 2.323 6 K HA 0.570 4.890 4.320 -0.000 0.000 0.259 6 K C -0.614 175.954 176.600 -0.053 0.000 0.947 6 K CA -0.310 55.948 56.287 -0.048 0.000 0.819 6 K CB 1.823 34.301 32.500 -0.037 0.000 1.109 6 K HN 0.561 nan 8.250 nan 0.000 0.429 7 T N 2.321 116.822 114.554 -0.088 0.000 3.240 7 T HA 0.286 4.636 4.350 -0.000 0.000 0.248 7 T C 0.341 175.004 174.700 -0.062 0.000 0.929 7 T CA 0.355 62.412 62.100 -0.071 0.000 0.939 7 T CB -1.064 67.749 68.868 -0.091 0.000 1.114 7 T HN 1.007 nan 8.240 nan 0.000 0.558 8 G N 0.708 109.478 108.800 -0.050 0.000 2.884 8 G HA2 0.234 4.194 3.960 -0.000 0.000 0.261 8 G HA3 0.234 4.194 3.960 -0.000 0.000 0.261 8 G C 0.658 175.529 174.900 -0.048 0.000 1.025 8 G CA -0.241 44.837 45.100 -0.037 0.000 1.228 8 G HN 1.427 nan 8.290 nan 0.000 0.558 9 G N 0.436 109.207 108.800 -0.048 0.000 2.350 9 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.298 9 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.298 9 G C 0.142 174.993 174.900 -0.081 0.000 1.037 9 G CA 1.061 46.131 45.100 -0.051 0.000 1.074 9 G HN 1.367 nan 8.290 nan 0.000 0.511 10 K N 0.030 120.358 120.400 -0.121 0.000 2.707 10 K HA 0.159 4.479 4.320 -0.000 0.000 0.283 10 K C -0.378 176.063 176.600 -0.266 0.000 1.105 10 K CA -0.457 55.693 56.287 -0.228 0.000 1.018 10 K CB 1.296 33.601 32.500 -0.325 0.000 1.315 10 K HN 0.423 nan 8.250 nan 0.000 0.495 11 Q N 2.558 122.272 119.800 -0.143 0.000 2.314 11 Q HA 0.404 4.744 4.340 -0.000 0.000 0.259 11 Q C -0.931 175.181 176.000 0.187 0.000 0.951 11 Q CA -0.291 55.499 55.803 -0.022 0.000 0.909 11 Q CB 1.610 30.360 28.738 0.019 0.000 1.236 11 Q HN 0.475 nan 8.270 nan 0.000 0.444 12 Y N 1.412 121.701 120.300 -0.019 0.000 2.570 12 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 12 Y C 0.018 175.896 175.900 -0.037 0.000 1.014 12 Y CA -1.494 56.586 58.100 -0.032 0.000 1.063 12 Y CB 1.912 40.356 38.460 -0.026 0.000 1.272 12 Y HN 0.497 nan 8.280 nan 0.000 0.477 13 R N 1.183 121.707 120.500 0.039 0.000 2.507 13 R HA 0.446 4.787 4.340 -0.000 0.000 0.298 13 R C -2.023 174.223 176.300 -0.090 0.000 1.087 13 R CA -0.605 55.473 56.100 -0.036 0.000 0.917 13 R CB 0.213 30.438 30.300 -0.125 0.000 1.173 13 R HN 0.441 nan 8.270 nan 0.000 0.472 14 V N 0.026 119.943 119.914 0.006 0.000 2.459 14 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 14 V C 1.047 177.200 176.094 0.099 0.000 1.029 14 V CA -0.810 61.499 62.300 0.015 0.000 0.874 14 V CB 2.055 33.889 31.823 0.018 0.000 0.985 14 V HN 0.715 nan 8.190 nan 0.000 0.438 15 E N 4.330 124.602 120.200 0.121 0.000 1.989 15 E HA -0.009 4.341 4.350 -0.000 0.000 0.214 15 E C -1.031 175.627 176.600 0.097 0.000 0.915 15 E CA 1.484 57.990 56.400 0.177 0.000 1.012 15 E CB -0.344 29.459 29.700 0.172 0.000 0.865 15 E HN 0.813 nan 8.360 nan 0.000 0.577 16 P HA 0.141 nan 4.420 nan 0.000 0.220 16 P C -0.015 177.304 177.300 0.031 0.000 1.115 16 P CA 0.752 63.877 63.100 0.041 0.000 0.942 16 P CB 0.768 32.486 31.700 0.031 0.000 0.888 17 G N 1.064 109.879 108.800 0.025 0.000 4.566 17 G HA2 0.480 4.440 3.960 -0.000 0.000 0.276 17 G HA3 0.480 4.440 3.960 -0.000 0.000 0.276 17 G C -0.662 174.244 174.900 0.010 0.000 1.248 17 G CA 0.030 45.141 45.100 0.017 0.000 0.858 17 G HN -0.005 nan 8.290 nan 0.000 0.549 18 L N 0.092 121.318 121.223 0.006 0.000 2.299 18 L HA 0.948 5.288 4.340 -0.000 0.000 0.268 18 L C -0.255 176.609 176.870 -0.009 0.000 1.012 18 L CA -0.751 54.085 54.840 -0.008 0.000 0.816 18 L CB 2.210 44.256 42.059 -0.022 0.000 1.355 18 L HN 0.404 nan 8.230 nan 0.000 0.457 19 K N -0.097 120.292 120.400 -0.019 0.000 3.189 19 K HA 0.330 4.650 4.320 -0.000 0.000 0.368 19 K C -1.239 175.355 176.600 -0.011 0.000 1.185 19 K CA -0.129 56.153 56.287 -0.009 0.000 0.941 19 K CB -0.190 32.309 32.500 -0.002 0.000 1.325 19 K HN 0.236 nan 8.250 nan 0.000 0.411 20 L N -0.987 120.240 121.223 0.007 0.000 1.645 20 L HA 0.499 4.839 4.340 -0.000 0.000 0.177 20 L C 0.005 176.901 176.870 0.044 0.000 1.266 20 L CA -0.085 54.762 54.840 0.011 0.000 1.244 20 L CB -0.275 41.777 42.059 -0.012 0.000 2.568 20 L HN 0.477 nan 8.230 nan 0.000 0.502 21 R N -0.521 120.041 120.500 0.104 0.000 2.817 21 R HA 0.840 5.180 4.340 -0.000 0.000 0.268 21 R C -1.167 175.265 176.300 0.219 0.000 1.027 21 R CA -0.321 55.869 56.100 0.150 0.000 0.928 21 R CB 3.323 33.733 30.300 0.185 0.000 1.228 21 R HN -0.103 nan 8.270 nan 0.000 0.469 22 V N 1.972 121.959 119.914 0.122 0.000 5.874 22 V HA -0.125 3.995 4.120 -0.000 0.000 0.763 22 V C -0.210 175.889 176.094 0.009 0.000 2.162 22 V CA 0.956 63.272 62.300 0.026 0.000 4.000 22 V CB -1.122 30.708 31.823 0.012 0.000 0.113 22 V HN 1.069 nan 8.190 nan 0.000 0.593 23 E N 0.693 120.925 120.200 0.053 0.000 3.418 23 E HA -0.333 4.017 4.350 -0.000 0.000 0.455 23 E C 0.389 176.910 176.600 -0.131 0.000 1.600 23 E CA 2.058 58.425 56.400 -0.056 0.000 1.186 23 E CB -1.016 28.773 29.700 0.149 0.000 1.319 23 E HN 1.214 nan 8.360 nan 0.000 0.429 24 K N 0.394 120.752 120.400 -0.070 0.000 3.191 24 K HA 0.434 4.754 4.320 -0.000 0.000 0.325 24 K C -2.087 174.494 176.600 -0.031 0.000 1.105 24 K CA -0.047 56.203 56.287 -0.061 0.000 0.843 24 K CB 0.124 32.569 32.500 -0.091 0.000 1.452 24 K HN 0.340 nan 8.250 nan 0.000 0.393 25 L N 0.759 121.971 121.223 -0.019 0.000 2.510 25 L HA 0.430 4.770 4.340 -0.000 0.000 0.252 25 L C 0.690 177.566 176.870 0.009 0.000 1.091 25 L CA -0.701 54.138 54.840 -0.002 0.000 0.888 25 L CB 0.905 42.968 42.059 0.007 0.000 1.507 25 L HN 0.778 nan 8.230 nan 0.000 0.407 26 D N 1.059 121.469 120.400 0.017 0.000 1.559 26 D HA 0.186 4.826 4.640 -0.000 0.000 0.282 26 D C 0.258 176.581 176.300 0.039 0.000 1.116 26 D CA 0.849 54.861 54.000 0.020 0.000 0.963 26 D CB -0.371 40.438 40.800 0.015 0.000 1.543 26 D HN 0.882 nan 8.370 nan 0.000 0.497 27 A N 0.890 123.730 122.820 0.034 0.000 1.442 27 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 27 A C 0.434 178.039 177.584 0.035 0.000 1.100 27 A CA 0.990 53.047 52.037 0.033 0.000 0.549 27 A CB -1.718 17.320 19.000 0.064 0.000 1.361 27 A HN 0.483 nan 8.150 nan 0.000 0.179 28 E N 3.787 123.991 120.200 0.007 0.000 2.641 28 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 28 E C -1.316 175.297 176.600 0.022 0.000 0.990 28 E CA -0.113 56.291 56.400 0.006 0.000 0.971 28 E CB -0.173 29.522 29.700 -0.008 0.000 0.967 28 E HN 0.505 nan 8.360 nan 0.000 0.464 29 P HA -0.122 nan 4.420 nan 0.000 0.282 29 P C 0.141 177.469 177.300 0.048 0.000 1.522 29 P CA 0.868 63.988 63.100 0.033 0.000 1.163 29 P CB -0.066 31.644 31.700 0.016 0.000 1.149 30 G N -1.265 107.560 108.800 0.043 0.000 2.404 30 G HA2 0.347 4.307 3.960 -0.000 0.000 0.289 30 G HA3 0.347 4.307 3.960 -0.000 0.000 0.289 30 G C 0.369 175.288 174.900 0.031 0.000 1.074 30 G CA 0.599 45.730 45.100 0.051 0.000 1.210 30 G HN 0.630 nan 8.290 nan 0.000 0.434 31 A N 2.152 124.989 122.820 0.028 0.000 2.415 31 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 31 A C 0.763 178.324 177.584 -0.039 0.000 2.882 31 A CA 0.566 52.602 52.037 -0.001 0.000 1.551 31 A CB -0.691 18.305 19.000 -0.007 0.000 0.227 31 A HN 0.949 nan 8.150 nan 0.000 0.538 32 T N 0.793 115.291 114.554 -0.093 0.000 2.922 32 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 32 T C -0.578 173.875 174.700 -0.413 0.000 1.005 32 T CA 0.095 62.049 62.100 -0.244 0.000 1.061 32 T CB 0.985 69.671 68.868 -0.304 0.000 1.007 32 T HN 0.642 nan 8.240 nan 0.000 0.502 33 V N 5.186 124.895 119.914 -0.342 0.000 2.448 33 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 33 V C -0.244 175.754 176.094 -0.159 0.000 1.025 33 V CA -0.677 61.518 62.300 -0.174 0.000 0.859 33 V CB 1.573 33.374 31.823 -0.036 0.000 0.988 33 V HN 0.843 nan 8.190 nan 0.000 0.431 34 E N 4.013 124.323 120.200 0.183 0.000 2.460 34 E HA 0.829 5.179 4.350 -0.000 0.000 0.277 34 E C -1.295 175.436 176.600 0.217 0.000 1.010 34 E CA -0.721 55.813 56.400 0.224 0.000 0.838 34 E CB 2.990 32.863 29.700 0.289 0.000 1.448 34 E HN 0.680 nan 8.360 nan 0.000 0.462 35 L N -1.914 119.384 121.223 0.125 0.000 2.830 35 L HA 0.568 4.908 4.340 -0.000 0.000 0.259 35 L C -2.874 174.025 176.870 0.049 0.000 0.926 35 L CA -1.225 53.659 54.840 0.075 0.000 0.993 35 L CB 1.592 43.687 42.059 0.060 0.000 1.589 35 L HN 0.358 nan 8.230 nan 0.000 0.460 36 P HA 0.578 nan 4.420 nan 0.000 0.330 36 P C -0.779 176.534 177.300 0.021 0.000 1.323 36 P CA -0.290 62.825 63.100 0.024 0.000 0.828 36 P CB 1.147 32.858 31.700 0.018 0.000 2.009 37 V N -1.737 118.186 119.914 0.016 0.000 2.769 37 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 37 V C -0.038 176.065 176.094 0.016 0.000 1.058 37 V CA -0.948 61.361 62.300 0.015 0.000 0.952 37 V CB 0.724 32.554 31.823 0.012 0.000 1.019 37 V HN 0.395 nan 8.190 nan 0.000 0.445 38 L N 2.400 123.634 121.223 0.019 0.000 2.335 38 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 38 L C 0.655 177.538 176.870 0.021 0.000 1.016 38 L CA -0.511 54.343 54.840 0.022 0.000 0.805 38 L CB 0.462 42.536 42.059 0.026 0.000 1.311 38 L HN 0.610 nan 8.230 nan 0.000 0.456 39 L N -0.319 120.919 121.223 0.025 0.000 2.379 39 L HA 0.382 4.722 4.340 -0.000 0.000 0.190 39 L C 1.288 178.173 176.870 0.023 0.000 1.111 39 L CA 0.901 55.755 54.840 0.023 0.000 0.820 39 L CB -1.186 40.889 42.059 0.026 0.000 1.046 39 L HN 0.762 nan 8.230 nan 0.000 0.485 40 L N -3.088 118.152 121.223 0.029 0.000 3.174 40 L HA 0.705 5.045 4.340 -0.000 0.000 0.313 40 L C 0.522 177.410 176.870 0.031 0.000 1.021 40 L CA 1.006 55.862 54.840 0.027 0.000 1.269 40 L CB 0.259 42.335 42.059 0.027 0.000 2.173 40 L HN 0.552 nan 8.230 nan 0.000 0.591 41 G N 0.025 108.850 108.800 0.042 0.000 2.286 41 G HA2 0.399 4.359 3.960 -0.000 0.000 0.118 41 G HA3 0.399 4.359 3.960 -0.000 0.000 0.118 41 G C -0.441 174.502 174.900 0.073 0.000 1.267 41 G CA 0.361 45.489 45.100 0.047 0.000 1.171 41 G HN 1.043 nan 8.290 nan 0.000 0.465 42 G N -0.862 107.980 108.800 0.069 0.000 2.645 42 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 42 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 42 G C -1.442 173.484 174.900 0.042 0.000 1.415 42 G CA 0.683 45.852 45.100 0.115 0.000 0.785 42 G HN 0.865 nan 8.290 nan 0.000 0.483 43 E N -0.216 119.994 120.200 0.016 0.000 2.281 43 E HA 0.784 5.134 4.350 -0.000 0.000 0.257 43 E C 0.057 176.478 176.600 -0.299 0.000 0.971 43 E CA -0.346 56.004 56.400 -0.083 0.000 0.839 43 E CB 1.224 30.954 29.700 0.049 0.000 1.238 43 E HN 0.697 nan 8.360 nan 0.000 0.412 44 K N -0.597 119.687 120.400 -0.194 0.000 10.091 44 K HA -0.106 4.214 4.320 -0.000 0.000 1.148 44 K C 0.296 176.825 176.600 -0.118 0.000 1.397 44 K CA 0.122 56.293 56.287 -0.193 0.000 0.824 44 K CB -1.500 30.812 32.500 -0.312 0.000 1.548 44 K HN 0.782 nan 8.250 nan 0.000 0.430 45 T N -0.771 113.723 114.554 -0.100 0.000 7.103 45 T HA -0.288 4.062 4.350 -0.000 0.000 0.229 45 T C 0.527 175.198 174.700 -0.049 0.000 1.666 45 T CA 2.136 64.196 62.100 -0.067 0.000 1.411 45 T CB -0.731 68.097 68.868 -0.066 0.000 1.637 45 T HN 0.621 nan 8.240 nan 0.000 0.518 46 V N 1.188 121.075 119.914 -0.045 0.000 2.670 46 V HA 0.589 4.709 4.120 -0.000 0.000 0.258 46 V C 0.290 176.369 176.094 -0.026 0.000 0.906 46 V CA -0.290 61.992 62.300 -0.030 0.000 0.887 46 V CB 1.077 32.887 31.823 -0.022 0.000 1.059 46 V HN 0.586 nan 8.190 nan 0.000 0.484 47 V N 3.359 123.257 119.914 -0.026 0.000 6.766 47 V HA 0.836 4.956 4.120 -0.000 0.000 0.251 47 V C 1.554 177.644 176.094 -0.006 0.000 1.654 47 V CA 1.110 63.400 62.300 -0.016 0.000 0.631 47 V CB 1.135 32.949 31.823 -0.016 0.000 1.566 47 V HN 1.390 nan 8.190 nan 0.000 0.354 48 G N 0.510 109.311 108.800 0.001 0.000 2.132 48 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 48 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 48 G C 0.163 175.067 174.900 0.007 0.000 1.000 48 G CA 0.326 45.430 45.100 0.006 0.000 0.693 48 G HN 1.023 nan 8.290 nan 0.000 0.515 49 T N 1.682 116.240 114.554 0.008 0.000 3.331 49 T HA 0.510 4.860 4.350 -0.000 0.000 0.381 49 T C -0.608 174.098 174.700 0.011 0.000 1.656 49 T CA -0.209 61.896 62.100 0.008 0.000 1.453 49 T CB 2.176 71.047 68.868 0.005 0.000 1.066 49 T HN 0.327 nan 8.240 nan 0.000 0.655 50 P HA 0.329 nan 4.420 nan 0.000 0.203 50 P C 0.414 177.721 177.300 0.012 0.000 1.206 50 P CA 0.286 63.395 63.100 0.014 0.000 0.896 50 P CB 0.128 31.838 31.700 0.017 0.000 0.728 51 V N -2.033 117.887 119.914 0.011 0.000 0.691 51 V HA -0.272 3.848 4.120 -0.000 0.000 0.092 51 V C 1.929 178.028 176.094 0.009 0.000 0.768 51 V CA 0.816 63.121 62.300 0.009 0.000 3.097 51 V CB -2.281 29.547 31.823 0.008 0.000 0.181 51 V HN 0.031 nan 8.190 nan 0.000 0.062 52 V N -0.426 119.493 119.914 0.008 0.000 2.428 52 V HA -0.236 3.884 4.120 -0.000 0.000 0.255 52 V C 1.515 177.614 176.094 0.008 0.000 1.080 52 V CA 3.418 65.723 62.300 0.007 0.000 1.083 52 V CB -0.715 31.112 31.823 0.006 0.000 0.665 52 V HN 0.995 nan 8.190 nan 0.000 0.461 53 E N -3.898 116.307 120.200 0.009 0.000 2.317 53 E HA 0.278 4.628 4.350 -0.000 0.000 0.291 53 E C 1.089 177.696 176.600 0.011 0.000 1.067 53 E CA 1.093 57.499 56.400 0.010 0.000 2.215 53 E CB -0.479 29.226 29.700 0.009 0.000 2.290 53 E HN 0.353 nan 8.360 nan 0.000 1.171 54 G N 0.536 109.342 108.800 0.010 0.000 2.232 54 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 54 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 54 G C 1.073 175.979 174.900 0.011 0.000 0.996 54 G CA 0.657 45.763 45.100 0.011 0.000 0.626 54 G HN 1.046 nan 8.290 nan 0.000 0.509 55 A N 0.357 123.184 122.820 0.011 0.000 2.272 55 A HA 0.454 4.774 4.320 -0.000 0.000 0.213 55 A C 1.642 179.232 177.584 0.011 0.000 1.183 55 A CA 2.001 54.045 52.037 0.012 0.000 0.719 55 A CB -0.592 18.415 19.000 0.011 0.000 0.771 55 A HN 1.954 nan 8.150 nan 0.000 0.484 56 S N -2.662 113.044 115.700 0.009 0.000 2.617 56 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 56 S C 0.953 175.559 174.600 0.009 0.000 1.189 56 S CA -0.114 58.091 58.200 0.008 0.000 1.036 56 S CB 1.786 64.990 63.200 0.007 0.000 1.014 56 S HN 1.028 nan 8.310 nan 0.000 0.522 57 V N -0.233 119.686 119.914 0.008 0.000 0.614 57 V HA -0.353 3.767 4.120 -0.000 0.000 0.092 57 V C 1.506 177.606 176.094 0.010 0.000 1.640 57 V CA 2.135 64.440 62.300 0.008 0.000 3.331 57 V CB -2.805 29.023 31.823 0.007 0.000 0.607 57 V HN 1.302 nan 8.190 nan 0.000 0.622 58 V N -0.909 119.012 119.914 0.011 0.000 3.851 58 V HA 0.852 4.972 4.120 -0.000 0.000 0.268 58 V C 0.323 176.426 176.094 0.015 0.000 0.933 58 V CA 0.380 62.687 62.300 0.012 0.000 0.934 58 V CB 0.705 32.536 31.823 0.013 0.000 1.231 58 V HN 2.650 nan 8.190 nan 0.000 0.412 59 A N -0.740 122.090 122.820 0.017 0.000 2.440 59 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 59 A C -0.867 176.730 177.584 0.023 0.000 0.955 59 A CA -0.237 51.812 52.037 0.020 0.000 0.581 59 A CB -0.027 18.985 19.000 0.020 0.000 1.424 59 A HN 1.365 nan 8.150 nan 0.000 0.484 60 E N -0.245 119.970 120.200 0.026 0.000 2.359 60 E HA 0.761 5.111 4.350 -0.000 0.000 0.255 60 E C -0.391 176.228 176.600 0.032 0.000 1.191 60 E CA -0.724 55.694 56.400 0.029 0.000 0.952 60 E CB 0.663 30.382 29.700 0.031 0.000 1.152 60 E HN 1.071 nan 8.360 nan 0.000 0.496 61 V N 0.711 120.645 119.914 0.034 0.000 2.760 61 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 61 V C -0.875 175.242 176.094 0.038 0.000 1.077 61 V CA -0.840 61.484 62.300 0.040 0.000 0.910 61 V CB 1.241 33.086 31.823 0.037 0.000 1.008 61 V HN 0.723 nan 8.190 nan 0.000 0.424 62 L N 2.117 123.369 121.223 0.049 0.000 2.549 62 L HA 0.953 5.293 4.340 -0.000 0.000 0.259 62 L C -0.035 176.876 176.870 0.068 0.000 0.934 62 L CA -0.553 54.303 54.840 0.027 0.000 0.865 62 L CB 1.801 43.847 42.059 -0.023 0.000 1.352 62 L HN 0.692 nan 8.230 nan 0.000 0.410 63 G N 0.400 109.241 108.800 0.068 0.000 2.563 63 G HA2 0.605 4.565 3.960 -0.000 0.000 0.283 63 G HA3 0.605 4.565 3.960 -0.000 0.000 0.283 63 G C -1.175 173.789 174.900 0.108 0.000 1.309 63 G CA -0.291 44.919 45.100 0.185 0.000 1.022 63 G HN 0.801 nan 8.290 nan 0.000 0.501 64 H N -2.213 116.861 119.070 0.007 0.000 2.865 64 H HA 0.663 5.219 4.556 -0.000 0.000 0.372 64 H C 0.238 175.567 175.328 0.003 0.000 1.173 64 H CA -0.255 55.796 56.048 0.004 0.000 1.147 64 H CB 2.280 32.043 29.762 0.002 0.000 1.805 64 H HN 0.876 nan 8.280 nan 0.000 0.553 65 G N 1.559 110.416 108.800 0.095 0.000 3.967 65 G HA2 0.195 4.155 3.960 -0.000 0.000 0.275 65 G HA3 0.195 4.155 3.960 -0.000 0.000 0.275 65 G C -0.986 173.930 174.900 0.026 0.000 3.717 65 G CA -0.914 44.217 45.100 0.052 0.000 0.565 65 G HN 0.484 nan 8.290 nan 0.000 0.255 66 R N 0.515 121.033 120.500 0.031 0.000 2.537 66 R HA 0.554 4.894 4.340 -0.000 0.000 0.280 66 R C 1.280 177.581 176.300 0.001 0.000 1.058 66 R CA 1.008 57.114 56.100 0.011 0.000 1.057 66 R CB 1.066 31.375 30.300 0.015 0.000 0.973 66 R HN 0.435 nan 8.270 nan 0.000 0.438 67 G N 2.187 110.981 108.800 -0.010 0.000 2.989 67 G HA2 0.056 4.016 3.960 -0.000 0.000 0.221 67 G HA3 0.056 4.016 3.960 -0.000 0.000 0.221 67 G C -0.729 174.158 174.900 -0.021 0.000 1.050 67 G CA -0.390 44.703 45.100 -0.012 0.000 0.913 67 G HN 0.636 nan 8.290 nan 0.000 0.587 68 K N 0.669 121.050 120.400 -0.032 0.000 4.669 68 K HA -0.215 4.105 4.320 -0.000 0.000 0.450 68 K C -0.303 176.269 176.600 -0.046 0.000 0.993 68 K CA 0.812 57.071 56.287 -0.047 0.000 1.007 68 K CB -0.164 32.311 32.500 -0.041 0.000 1.936 68 K HN 0.391 nan 8.250 nan 0.000 0.293 69 K N 3.852 124.215 120.400 -0.062 0.000 2.292 69 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 69 K C -0.315 176.247 176.600 -0.064 0.000 0.940 69 K CA -1.020 55.237 56.287 -0.050 0.000 0.811 69 K CB 0.795 33.273 32.500 -0.037 0.000 1.120 69 K HN 0.454 nan 8.250 nan 0.000 0.428 70 I N 2.219 122.765 120.570 -0.039 0.000 2.352 70 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 70 I C -0.906 175.208 176.117 -0.004 0.000 1.036 70 I CA -0.373 60.911 61.300 -0.027 0.000 1.336 70 I CB 0.531 38.522 38.000 -0.014 0.000 1.407 70 I HN 0.233 nan 8.210 nan 0.000 0.497 71 L N 7.946 129.184 121.223 0.025 0.000 2.276 71 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 71 L C 0.344 177.238 176.870 0.041 0.000 1.024 71 L CA -0.648 54.224 54.840 0.053 0.000 0.826 71 L CB 1.264 43.394 42.059 0.117 0.000 1.211 71 L HN 0.561 nan 8.230 nan 0.000 0.422 72 V N 3.646 123.561 119.914 0.001 0.000 3.552 72 V HA -0.084 4.036 4.120 -0.000 0.000 0.296 72 V C 1.228 177.271 176.094 -0.084 0.000 1.193 72 V CA 0.642 62.919 62.300 -0.038 0.000 1.314 72 V CB 0.480 32.282 31.823 -0.035 0.000 1.053 72 V HN 1.034 nan 8.190 nan 0.000 0.507 73 S N -0.428 115.171 115.700 -0.168 0.000 4.207 73 S HA 0.344 4.814 4.470 -0.000 0.000 0.177 73 S C -0.383 174.049 174.600 -0.281 0.000 0.981 73 S CA -0.096 57.928 58.200 -0.294 0.000 1.097 73 S CB 0.285 63.139 63.200 -0.576 0.000 1.525 73 S HN 0.746 nan 8.310 nan 0.000 0.686 74 K N 0.543 120.738 120.400 -0.342 0.000 3.186 74 K HA -0.062 4.258 4.320 -0.000 0.000 0.992 74 K C -1.863 174.668 176.600 -0.115 0.000 1.173 74 K CA 0.181 56.367 56.287 -0.168 0.000 1.156 74 K CB -1.376 31.082 32.500 -0.070 0.000 3.174 74 K HN 0.338 nan 8.250 nan 0.000 0.166 75 F N 2.361 122.345 119.950 0.056 0.000 2.458 75 F HA 0.605 5.132 4.527 -0.000 0.000 0.330 75 F C 0.464 176.295 175.800 0.052 0.000 1.082 75 F CA -0.631 57.404 58.000 0.059 0.000 0.995 75 F CB 1.939 40.996 39.000 0.094 0.000 1.170 75 F HN 0.255 nan 8.300 nan 0.000 0.478 76 K N 1.825 122.385 120.400 0.265 0.000 2.688 76 K HA 0.543 4.863 4.320 -0.000 0.000 0.270 76 K C -1.530 175.120 176.600 0.083 0.000 1.013 76 K CA -0.447 55.921 56.287 0.135 0.000 0.924 76 K CB 1.303 33.864 32.500 0.101 0.000 1.378 76 K HN 0.707 nan 8.250 nan 0.000 0.402 77 A N 2.851 125.701 122.820 0.051 0.000 3.774 77 A HA 0.831 5.151 4.320 -0.000 0.000 0.171 77 A C -1.102 176.502 177.584 0.033 0.000 1.655 77 A CA 0.622 52.677 52.037 0.031 0.000 1.543 77 A CB 0.154 19.161 19.000 0.013 0.000 1.659 77 A HN 0.854 nan 8.150 nan 0.000 0.636 78 K N -2.734 117.683 120.400 0.029 0.000 3.002 78 K HA 0.266 4.586 4.320 -0.000 0.000 0.504 78 K C -1.308 175.306 176.600 0.023 0.000 1.288 78 K CA 0.046 56.352 56.287 0.031 0.000 1.042 78 K CB -0.737 31.779 32.500 0.026 0.000 1.524 78 K HN 0.546 nan 8.250 nan 0.000 0.421 79 V N 0.729 120.661 119.914 0.030 0.000 5.565 79 V HA 0.307 4.427 4.120 -0.000 0.000 0.103 79 V C -0.451 175.657 176.094 0.023 0.000 0.857 79 V CA 0.040 62.353 62.300 0.022 0.000 1.349 79 V CB 0.899 32.735 31.823 0.023 0.000 2.344 79 V HN 0.817 nan 8.190 nan 0.000 0.429 80 Q N -0.336 119.490 119.800 0.043 0.000 2.730 80 Q HA 0.283 4.623 4.340 -0.000 0.000 0.244 80 Q C -0.348 175.746 176.000 0.156 0.000 1.176 80 Q CA -0.453 55.383 55.803 0.054 0.000 1.024 80 Q CB -0.004 28.763 28.738 0.049 0.000 1.215 80 Q HN 0.742 nan 8.270 nan 0.000 0.542 81 Y N 0.546 120.844 120.300 -0.002 0.000 4.894 81 Y HA -0.326 4.224 4.550 -0.000 0.000 0.270 81 Y C 0.312 176.209 175.900 -0.004 0.000 0.930 81 Y CA 0.595 58.693 58.100 -0.003 0.000 1.814 81 Y CB -0.179 38.279 38.460 -0.003 0.000 1.235 81 Y HN 0.431 nan 8.280 nan 0.000 0.480 82 R N 2.304 122.901 120.500 0.162 0.000 2.870 82 R HA 0.279 4.619 4.340 -0.000 0.000 0.254 82 R C -0.519 175.821 176.300 0.066 0.000 1.392 82 R CA 0.055 56.203 56.100 0.081 0.000 1.322 82 R CB 0.035 30.365 30.300 0.049 0.000 1.205 82 R HN 0.145 nan 8.270 nan 0.000 0.597 83 R N 2.719 123.264 120.500 0.074 0.000 3.194 83 R HA 0.201 4.541 4.340 -0.000 0.000 0.306 83 R C -0.463 175.859 176.300 0.037 0.000 1.347 83 R CA -0.889 55.246 56.100 0.058 0.000 1.540 83 R CB 0.587 30.932 30.300 0.075 0.000 1.352 83 R HN -0.013 nan 8.270 nan 0.000 0.621 84 K N 3.147 123.560 120.400 0.022 0.000 2.319 84 K HA -0.079 4.241 4.320 -0.000 0.000 0.277 84 K C 0.584 177.188 176.600 0.007 0.000 1.111 84 K CA 0.662 56.948 56.287 -0.001 0.000 1.093 84 K CB -0.181 32.318 32.500 -0.001 0.000 0.910 84 K HN 0.493 nan 8.250 nan 0.000 0.452 85 K N -0.139 120.253 120.400 -0.015 0.000 2.720 85 K HA 0.556 4.876 4.320 -0.000 0.000 0.281 85 K C 0.195 176.758 176.600 -0.062 0.000 1.019 85 K CA -0.478 55.810 56.287 0.002 0.000 1.088 85 K CB 0.205 32.711 32.500 0.009 0.000 1.449 85 K HN 0.337 nan 8.250 nan 0.000 0.542 86 G N 0.984 109.773 108.800 -0.017 0.000 2.269 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 86 G C -1.013 173.866 174.900 -0.034 0.000 0.761 86 G CA 0.626 45.707 45.100 -0.031 0.000 1.141 86 G HN 0.737 nan 8.290 nan 0.000 0.319 87 H N 0.440 119.569 119.070 0.098 0.000 3.319 87 H HA 0.212 4.768 4.556 0.000 0.000 0.315 87 H C 0.377 175.746 175.328 0.068 0.000 1.434 87 H CA -1.022 55.115 56.048 0.148 0.000 1.602 87 H CB 0.883 30.808 29.762 0.271 0.000 2.265 87 H HN 0.620 nan 8.280 nan 0.000 0.368 88 R N 1.317 121.870 120.500 0.089 0.000 2.691 88 R HA 0.302 4.642 4.340 -0.000 0.000 0.259 88 R C -0.307 175.903 176.300 -0.151 0.000 1.048 88 R CA -0.885 55.136 56.100 -0.131 0.000 1.086 88 R CB 1.506 31.766 30.300 -0.067 0.000 1.166 88 R HN 0.384 nan 8.270 nan 0.000 0.526 89 Q N 2.253 121.912 119.800 -0.235 0.000 2.907 89 Q HA 0.185 4.525 4.340 -0.000 0.000 0.262 89 Q C -2.072 173.927 176.000 -0.002 0.000 0.997 89 Q CA -2.014 53.731 55.803 -0.097 0.000 0.797 89 Q CB 1.204 29.868 28.738 -0.124 0.000 1.228 89 Q HN 0.338 nan 8.270 nan 0.000 0.466 90 P HA -0.271 nan 4.420 nan 0.000 0.212 90 P C 0.165 177.552 177.300 0.146 0.000 1.128 90 P CA 1.473 64.605 63.100 0.053 0.000 0.961 90 P CB -0.279 31.441 31.700 0.033 0.000 0.782 91 Y N -2.212 118.076 120.300 -0.020 0.000 2.503 91 Y HA -0.233 4.317 4.550 -0.000 0.000 0.022 91 Y C 0.113 176.007 175.900 -0.010 0.000 1.698 91 Y CA 0.601 58.694 58.100 -0.013 0.000 1.422 91 Y CB -1.671 36.779 38.460 -0.016 0.000 2.067 91 Y HN 0.326 nan 8.280 nan 0.000 0.253 92 T N 2.480 116.403 114.554 -1.052 0.000 2.936 92 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 92 T C -0.868 173.331 174.700 -0.836 0.000 1.003 92 T CA 0.198 61.849 62.100 -0.749 0.000 1.005 92 T CB 1.488 70.088 68.868 -0.446 0.000 1.097 92 T HN 0.753 nan 8.240 nan 0.000 0.532 93 E N 1.682 121.655 120.200 -0.379 0.000 2.372 93 E HA 0.459 4.809 4.350 -0.000 0.000 0.279 93 E C -1.913 174.613 176.600 -0.122 0.000 0.946 93 E CA -0.658 55.613 56.400 -0.214 0.000 0.769 93 E CB 1.737 31.364 29.700 -0.122 0.000 1.230 93 E HN 0.606 nan 8.360 nan 0.000 0.442 94 L N 3.685 124.867 121.223 -0.068 0.000 2.408 94 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 94 L C -0.854 176.005 176.870 -0.018 0.000 0.986 94 L CA -0.958 53.857 54.840 -0.043 0.000 0.820 94 L CB 1.930 43.963 42.059 -0.043 0.000 1.303 94 L HN 0.488 nan 8.230 nan 0.000 0.411 95 L N 3.876 125.089 121.223 -0.017 0.000 2.637 95 L HA 0.386 4.726 4.340 -0.000 0.000 0.241 95 L C -0.155 176.710 176.870 -0.009 0.000 1.398 95 L CA 0.255 55.090 54.840 -0.009 0.000 0.895 95 L CB 0.493 42.547 42.059 -0.008 0.000 1.183 95 L HN 0.457 nan 8.230 nan 0.000 0.497 96 I N 0.860 121.420 120.570 -0.016 0.000 6.837 96 I HA 0.489 4.659 4.170 -0.000 0.000 0.213 96 I C 0.084 176.192 176.117 -0.014 0.000 0.831 96 I CA -0.136 61.150 61.300 -0.023 0.000 1.820 96 I CB 0.101 38.058 38.000 -0.071 0.000 1.326 96 I HN 0.283 nan 8.210 nan 0.000 0.474 97 K N -0.850 119.535 120.400 -0.024 0.000 2.894 97 K HA 0.368 4.688 4.320 -0.000 0.000 0.293 97 K C -1.875 174.719 176.600 -0.011 0.000 1.091 97 K CA -0.546 55.737 56.287 -0.008 0.000 0.865 97 K CB 0.759 33.263 32.500 0.007 0.000 1.441 97 K HN 0.445 nan 8.250 nan 0.000 0.361 98 E N 1.948 122.150 120.200 0.004 0.000 2.440 98 E HA 0.668 5.018 4.350 -0.000 0.000 0.263 98 E C -0.132 176.482 176.600 0.022 0.000 0.938 98 E CA -0.759 55.648 56.400 0.011 0.000 0.831 98 E CB 1.146 30.855 29.700 0.016 0.000 1.456 98 E HN 0.284 nan 8.360 nan 0.000 0.427 99 I N -1.644 118.942 120.570 0.028 0.000 2.394 99 I HA 0.348 4.518 4.170 -0.000 0.000 0.312 99 I C 0.221 176.356 176.117 0.031 0.000 0.579 99 I CA -0.058 61.259 61.300 0.029 0.000 3.074 99 I CB -0.602 37.416 38.000 0.030 0.000 1.566 99 I HN 0.677 nan 8.210 nan 0.000 0.530 100 R N 0.826 121.344 120.500 0.030 0.000 3.288 100 R HA 0.800 5.140 4.340 -0.000 0.000 0.245 100 R C -0.262 176.055 176.300 0.029 0.000 1.436 100 R CA -0.385 55.732 56.100 0.028 0.000 1.036 100 R CB 0.187 30.500 30.300 0.022 0.000 1.500 100 R HN 0.355 nan 8.270 nan 0.000 0.493 101 G N 0.000 108.815 108.800 0.025 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.115 45.100 0.025 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925