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 3fin_1_V 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 0.000 176.448 176.300 0.247 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 F N 0.732 120.689 119.950 0.010 0.000 2.671 2 F HA 0.942 5.469 4.527 0.000 0.000 0.373 2 F C -0.241 175.568 175.800 0.014 0.000 1.122 2 F CA 0.089 58.096 58.000 0.013 0.000 1.082 2 F CB 1.934 40.942 39.000 0.013 0.000 1.399 2 F HN 0.724 nan 8.300 nan 0.000 0.509 3 A N 1.202 123.955 122.820 -0.110 0.000 2.597 3 A HA 0.534 4.854 4.320 0.000 0.000 0.302 3 A C -2.082 175.405 177.584 -0.162 0.000 0.942 3 A CA -0.639 51.354 52.037 -0.073 0.000 0.665 3 A CB -0.070 18.903 19.000 -0.045 0.000 1.293 3 A HN 0.544 nan 8.150 nan 0.000 0.415 4 I N 2.083 122.615 120.570 -0.063 0.000 2.540 4 I HA 0.437 4.607 4.170 0.000 0.000 0.280 4 I C -0.254 175.861 176.117 -0.003 0.000 1.083 4 I CA -0.760 60.513 61.300 -0.045 0.000 1.080 4 I CB 1.602 39.589 38.000 -0.021 0.000 1.205 4 I HN 0.662 nan 8.210 nan 0.000 0.459 5 V N 7.169 127.085 119.914 0.003 0.000 2.834 5 V HA 0.588 4.708 4.120 0.000 0.000 0.313 5 V C -0.472 175.660 176.094 0.064 0.000 1.060 5 V CA -0.292 62.015 62.300 0.011 0.000 0.989 5 V CB 2.044 33.850 31.823 -0.029 0.000 1.041 5 V HN 0.797 nan 8.190 nan 0.000 0.459 6 K N 2.276 122.708 120.400 0.053 0.000 2.270 6 K HA 0.751 5.071 4.320 0.000 0.000 0.255 6 K C -1.011 175.630 176.600 0.069 0.000 0.936 6 K CA -0.428 55.913 56.287 0.091 0.000 0.809 6 K CB 1.996 34.530 32.500 0.057 0.000 1.131 6 K HN 0.699 nan 8.250 nan 0.000 0.427 7 T N 0.839 115.469 114.554 0.126 0.000 3.295 7 T HA 0.464 4.814 4.350 0.000 0.000 0.331 7 T C -0.035 174.745 174.700 0.133 0.000 1.142 7 T CA 0.357 62.501 62.100 0.074 0.000 1.078 7 T CB 0.887 69.738 68.868 -0.028 0.000 1.150 7 T HN 1.232 nan 8.240 nan 0.000 0.465 8 G N 2.649 111.496 108.800 0.079 0.000 2.324 8 G HA2 0.159 4.119 3.960 0.000 0.000 0.292 8 G HA3 0.159 4.119 3.960 0.000 0.000 0.292 8 G C 1.348 176.297 174.900 0.082 0.000 1.079 8 G CA 0.873 46.025 45.100 0.087 0.000 1.026 8 G HN 2.310 nan 8.290 nan 0.000 0.506 9 G N -1.188 107.645 108.800 0.056 0.000 2.225 9 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 9 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 9 G C 0.401 175.317 174.900 0.027 0.000 0.996 9 G CA 1.606 46.726 45.100 0.034 0.000 0.710 9 G HN 1.192 nan 8.290 nan 0.000 0.522 10 K N -0.217 120.222 120.400 0.064 0.000 2.375 10 K HA 0.569 4.889 4.320 0.000 0.000 0.249 10 K C -0.123 176.533 176.600 0.094 0.000 0.942 10 K CA -0.784 55.507 56.287 0.006 0.000 0.806 10 K CB 1.614 34.072 32.500 -0.069 0.000 1.227 10 K HN 0.420 nan 8.250 nan 0.000 0.430 11 Q N 2.085 121.868 119.800 -0.029 0.000 2.340 11 Q HA 0.440 4.780 4.340 0.000 0.000 0.268 11 Q C -1.239 174.794 176.000 0.055 0.000 1.031 11 Q CA -0.881 54.988 55.803 0.110 0.000 0.804 11 Q CB 1.224 29.990 28.738 0.046 0.000 1.286 11 Q HN 0.564 nan 8.270 nan 0.000 0.448 12 Y N 0.386 120.659 120.300 -0.046 0.000 2.598 12 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 12 Y C -0.160 175.678 175.900 -0.103 0.000 1.038 12 Y CA -1.635 56.426 58.100 -0.064 0.000 1.100 12 Y CB 1.888 40.315 38.460 -0.056 0.000 1.281 12 Y HN 0.635 nan 8.280 nan 0.000 0.488 13 R N 0.602 121.113 120.500 0.019 0.000 2.338 13 R HA 0.744 5.084 4.340 0.000 0.000 0.317 13 R C -1.880 174.298 176.300 -0.203 0.000 0.968 13 R CA -0.559 55.426 56.100 -0.193 0.000 0.849 13 R CB 1.149 31.218 30.300 -0.385 0.000 1.128 13 R HN 0.465 nan 8.270 nan 0.000 0.448 14 V N 1.546 121.332 119.914 -0.214 0.000 3.019 14 V HA 0.461 4.581 4.120 0.000 0.000 0.317 14 V C 0.275 176.274 176.094 -0.158 0.000 1.094 14 V CA -0.988 61.221 62.300 -0.151 0.000 1.000 14 V CB 1.778 33.541 31.823 -0.101 0.000 1.060 14 V HN 0.899 nan 8.190 nan 0.000 0.443 15 E N 2.381 122.534 120.200 -0.078 0.000 3.158 15 E HA 0.373 4.723 4.350 0.000 0.000 0.260 15 E C -1.921 174.679 176.600 0.000 0.000 0.630 15 E CA -1.174 55.215 56.400 -0.018 0.000 1.795 15 E CB 0.662 30.375 29.700 0.021 0.000 1.938 15 E HN 0.529 nan 8.360 nan 0.000 0.442 16 P HA 0.177 nan 4.420 nan 0.000 0.268 16 P C -0.404 176.900 177.300 0.007 0.000 1.329 16 P CA 0.338 63.446 63.100 0.014 0.000 0.899 16 P CB 0.809 32.524 31.700 0.024 0.000 1.378 17 G N 1.478 110.280 108.800 0.003 0.000 2.802 17 G HA2 0.456 4.416 3.960 0.000 0.000 0.273 17 G HA3 0.456 4.416 3.960 0.000 0.000 0.273 17 G C -1.218 173.682 174.900 0.001 0.000 3.313 17 G CA -0.340 44.761 45.100 0.002 0.000 0.606 17 G HN 0.174 nan 8.290 nan 0.000 0.377 18 L N -1.265 119.954 121.223 -0.006 0.000 3.201 18 L HA 0.998 5.338 4.340 0.000 0.000 0.283 18 L C -1.306 175.554 176.870 -0.016 0.000 0.956 18 L CA -1.171 53.666 54.840 -0.005 0.000 1.036 18 L CB 0.826 42.886 42.059 0.001 0.000 1.571 18 L HN 1.089 nan 8.230 nan 0.000 0.385 19 K N -0.456 119.938 120.400 -0.011 0.000 3.342 19 K HA 0.755 5.075 4.320 0.000 0.000 0.345 19 K C -2.216 174.381 176.600 -0.005 0.000 1.095 19 K CA -0.091 56.181 56.287 -0.025 0.000 0.829 19 K CB 0.338 32.812 32.500 -0.044 0.000 1.471 19 K HN 0.759 nan 8.250 nan 0.000 0.428 20 L N -0.074 121.143 121.223 -0.009 0.000 2.459 20 L HA 0.647 4.987 4.340 0.000 0.000 0.238 20 L C -0.641 176.236 176.870 0.011 0.000 1.152 20 L CA -0.872 53.979 54.840 0.018 0.000 1.091 20 L CB 0.131 42.219 42.059 0.049 0.000 1.596 20 L HN 0.637 nan 8.230 nan 0.000 0.422 21 R N -0.574 119.955 120.500 0.048 0.000 2.811 21 R HA 0.374 4.714 4.340 0.000 0.000 0.265 21 R C 0.028 176.352 176.300 0.040 0.000 1.026 21 R CA 0.103 56.237 56.100 0.058 0.000 1.142 21 R CB -0.038 30.325 30.300 0.104 0.000 1.027 21 R HN 0.372 nan 8.270 nan 0.000 0.465 22 V N -0.851 119.079 119.914 0.028 0.000 3.289 22 V HA 0.151 4.271 4.120 0.000 0.000 0.262 22 V C -0.674 175.455 176.094 0.059 0.000 1.707 22 V CA 0.006 62.299 62.300 -0.011 0.000 1.024 22 V CB -0.256 31.467 31.823 -0.166 0.000 0.871 22 V HN 0.898 nan 8.190 nan 0.000 0.397 23 E N 0.872 121.107 120.200 0.058 0.000 7.510 23 E HA -0.110 4.240 4.350 0.000 0.000 0.356 23 E C -0.213 176.375 176.600 -0.020 0.000 0.670 23 E CA -0.016 56.414 56.400 0.050 0.000 1.338 23 E CB 0.013 29.785 29.700 0.120 0.000 0.927 23 E HN 0.402 nan 8.360 nan 0.000 0.262 24 K N 3.335 123.697 120.400 -0.064 0.000 2.547 24 K HA -0.029 4.291 4.320 0.000 0.000 0.275 24 K C -0.745 175.825 176.600 -0.051 0.000 1.001 24 K CA 0.930 57.177 56.287 -0.065 0.000 1.111 24 K CB 0.212 32.657 32.500 -0.092 0.000 0.832 24 K HN 0.333 nan 8.250 nan 0.000 0.485 25 L N 3.384 124.575 121.223 -0.054 0.000 2.409 25 L HA 0.192 4.532 4.340 0.000 0.000 0.262 25 L C 0.328 177.173 176.870 -0.042 0.000 0.992 25 L CA -0.899 53.904 54.840 -0.061 0.000 0.817 25 L CB 1.921 43.914 42.059 -0.109 0.000 1.350 25 L HN 0.645 nan 8.230 nan 0.000 0.411 26 D N 1.975 122.355 120.400 -0.033 0.000 2.389 26 D HA -0.026 4.614 4.640 0.000 0.000 0.250 26 D C 1.090 177.388 176.300 -0.003 0.000 1.136 26 D CA 0.337 54.328 54.000 -0.016 0.000 0.945 26 D CB 0.412 41.204 40.800 -0.014 0.000 0.890 26 D HN 0.580 nan 8.370 nan 0.000 0.525 27 A N 0.976 123.792 122.820 -0.006 0.000 2.426 27 A HA -0.020 4.300 4.320 0.000 0.000 0.247 27 A C 1.602 179.261 177.584 0.125 0.000 1.389 27 A CA -0.057 52.010 52.037 0.050 0.000 1.129 27 A CB -0.687 18.287 19.000 -0.044 0.000 0.928 27 A HN 0.321 nan 8.150 nan 0.000 0.557 28 E N -0.077 120.158 120.200 0.059 0.000 2.549 28 E HA -0.267 4.083 4.350 0.000 0.000 0.249 28 E C -1.406 175.223 176.600 0.048 0.000 1.084 28 E CA 1.557 57.983 56.400 0.044 0.000 1.243 28 E CB -2.502 27.212 29.700 0.022 0.000 1.105 28 E HN 0.574 nan 8.360 nan 0.000 0.477 29 P HA 0.173 nan 4.420 nan 0.000 0.280 29 P C 0.727 177.991 177.300 -0.059 0.000 1.272 29 P CA 0.165 63.264 63.100 -0.002 0.000 0.819 29 P CB 1.222 32.913 31.700 -0.014 0.000 1.122 30 G N 0.452 109.173 108.800 -0.133 0.000 2.454 30 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 30 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 30 G C 0.506 175.122 174.900 -0.474 0.000 1.217 30 G CA 0.494 45.424 45.100 -0.283 0.000 0.799 30 G HN 0.675 nan 8.290 nan 0.000 0.538 31 A N 0.990 123.661 122.820 -0.248 0.000 2.899 31 A HA 0.560 4.880 4.320 0.000 0.000 0.287 31 A C 0.029 177.527 177.584 -0.144 0.000 1.715 31 A CA 0.303 52.224 52.037 -0.193 0.000 1.393 31 A CB -0.689 18.250 19.000 -0.101 0.000 1.070 31 A HN 0.244 nan 8.150 nan 0.000 0.587 32 T N 0.102 114.550 114.554 -0.176 0.000 2.868 32 T HA 0.534 4.884 4.350 0.000 0.000 0.306 32 T C -0.737 174.090 174.700 0.211 0.000 1.224 32 T CA -0.502 61.639 62.100 0.067 0.000 1.012 32 T CB 1.817 70.797 68.868 0.186 0.000 1.221 32 T HN 0.231 nan 8.240 nan 0.000 0.499 33 V N 1.522 121.519 119.914 0.139 0.000 2.555 33 V HA 0.727 4.847 4.120 0.000 0.000 0.302 33 V C -0.255 175.868 176.094 0.048 0.000 1.038 33 V CA -0.624 61.735 62.300 0.098 0.000 0.887 33 V CB 1.723 33.574 31.823 0.047 0.000 0.991 33 V HN 0.934 nan 8.190 nan 0.000 0.434 34 E N 3.508 123.710 120.200 0.003 0.000 2.383 34 E HA 0.685 5.035 4.350 0.000 0.000 0.275 34 E C -1.963 174.611 176.600 -0.043 0.000 0.918 34 E CA -0.776 55.600 56.400 -0.041 0.000 0.764 34 E CB 2.281 31.919 29.700 -0.104 0.000 1.252 34 E HN 0.635 nan 8.360 nan 0.000 0.449 35 L N 4.371 125.571 121.223 -0.038 0.000 2.342 35 L HA 0.552 4.892 4.340 0.000 0.000 0.276 35 L C -2.250 174.597 176.870 -0.038 0.000 0.997 35 L CA -1.811 53.009 54.840 -0.034 0.000 0.838 35 L CB 1.434 43.481 42.059 -0.020 0.000 1.224 35 L HN 0.419 nan 8.230 nan 0.000 0.416 36 P HA 0.330 nan 4.420 nan 0.000 0.287 36 P C -0.064 177.220 177.300 -0.028 0.000 1.270 36 P CA -0.461 62.614 63.100 -0.043 0.000 0.844 36 P CB 1.940 33.601 31.700 -0.065 0.000 1.068 37 V N 1.961 121.864 119.914 -0.017 0.000 3.549 37 V HA -0.034 4.086 4.120 0.000 0.000 0.300 37 V C 1.022 177.112 176.094 -0.006 0.000 1.154 37 V CA 0.346 62.642 62.300 -0.007 0.000 1.268 37 V CB -0.464 31.359 31.823 -0.001 0.000 1.054 37 V HN 0.544 nan 8.190 nan 0.000 0.501 38 L N 1.057 122.280 121.223 0.000 0.000 2.333 38 L HA 0.512 4.852 4.340 0.000 0.000 0.263 38 L C -0.224 176.653 176.870 0.011 0.000 1.014 38 L CA -0.666 54.176 54.840 0.003 0.000 0.820 38 L CB 1.812 43.873 42.059 0.004 0.000 1.352 38 L HN 0.401 nan 8.230 nan 0.000 0.421 39 L N 4.044 125.277 121.223 0.016 0.000 3.174 39 L HA 0.264 4.604 4.340 0.000 0.000 0.283 39 L C -0.312 176.579 176.870 0.036 0.000 1.187 39 L CA 0.401 55.255 54.840 0.023 0.000 1.018 39 L CB 0.567 42.640 42.059 0.023 0.000 1.433 39 L HN 0.681 nan 8.230 nan 0.000 0.593 40 L N -3.711 117.540 121.223 0.046 0.000 2.918 40 L HA 0.613 4.953 4.340 0.000 0.000 0.337 40 L C 0.701 177.625 176.870 0.090 0.000 1.288 40 L CA 0.038 54.920 54.840 0.070 0.000 0.735 40 L CB -0.629 41.487 42.059 0.095 0.000 1.134 40 L HN 0.064 nan 8.230 nan 0.000 0.558 41 G N 1.746 110.586 108.800 0.067 0.000 2.684 41 G HA2 -0.072 3.888 3.960 0.000 0.000 0.358 41 G HA3 -0.072 3.888 3.960 0.000 0.000 0.358 41 G C 0.930 175.903 174.900 0.123 0.000 1.164 41 G CA 1.853 46.997 45.100 0.072 0.000 0.935 41 G HN 1.893 nan 8.290 nan 0.000 0.574 42 G N -1.350 107.535 108.800 0.141 0.000 4.589 42 G HA2 0.435 4.395 3.960 0.000 0.000 0.218 42 G HA3 0.435 4.395 3.960 0.000 0.000 0.218 42 G C 0.360 175.314 174.900 0.090 0.000 0.678 42 G CA 1.313 46.551 45.100 0.230 0.000 0.859 42 G HN 1.761 nan 8.290 nan 0.000 0.650 43 E N -0.679 119.545 120.200 0.040 0.000 4.205 43 E HA -0.315 4.035 4.350 0.000 0.000 0.310 43 E C 1.090 177.680 176.600 -0.017 0.000 0.654 43 E CA 1.738 58.131 56.400 -0.012 0.000 1.279 43 E CB -0.960 28.699 29.700 -0.068 0.000 1.720 43 E HN 0.570 nan 8.360 nan 0.000 0.403 44 K N -0.176 120.221 120.400 -0.004 0.000 2.168 44 K HA -0.003 4.317 4.320 0.000 0.000 0.244 44 K C 0.679 177.281 176.600 0.002 0.000 1.065 44 K CA 1.242 57.527 56.287 -0.003 0.000 0.808 44 K CB 0.214 32.726 32.500 0.020 0.000 1.080 44 K HN 0.091 nan 8.250 nan 0.000 0.526 45 T N 0.328 114.884 114.554 0.003 0.000 3.202 45 T HA -0.046 4.304 4.350 0.000 0.000 0.267 45 T C 1.162 175.868 174.700 0.009 0.000 1.183 45 T CA 0.496 62.598 62.100 0.003 0.000 1.055 45 T CB -0.144 68.726 68.868 0.003 0.000 0.898 45 T HN 0.296 nan 8.240 nan 0.000 0.555 46 V N -1.032 118.891 119.914 0.014 0.000 3.523 46 V HA 0.338 4.458 4.120 0.000 0.000 0.255 46 V C 0.973 177.077 176.094 0.018 0.000 1.226 46 V CA 0.192 62.502 62.300 0.018 0.000 1.092 46 V CB 0.748 32.585 31.823 0.024 0.000 0.817 46 V HN 0.369 nan 8.190 nan 0.000 0.458 47 V N -1.492 118.433 119.914 0.019 0.000 3.926 47 V HA 0.578 4.698 4.120 0.000 0.000 0.333 47 V C 0.208 176.313 176.094 0.018 0.000 1.925 47 V CA 0.481 62.792 62.300 0.019 0.000 0.922 47 V CB 0.930 32.768 31.823 0.025 0.000 0.830 47 V HN 0.606 nan 8.190 nan 0.000 0.466 48 G N 0.994 109.810 108.800 0.026 0.000 2.321 48 G HA2 0.127 4.088 3.960 0.000 0.000 0.219 48 G HA3 0.127 4.088 3.960 0.000 0.000 0.219 48 G C -0.219 174.696 174.900 0.025 0.000 1.057 48 G CA 0.256 45.370 45.100 0.024 0.000 0.849 48 G HN 1.062 nan 8.290 nan 0.000 0.520 49 T N 2.350 116.922 114.554 0.030 0.000 2.792 49 T HA 0.681 5.031 4.350 0.000 0.000 0.280 49 T C -1.385 173.334 174.700 0.032 0.000 0.990 49 T CA -0.781 61.335 62.100 0.026 0.000 0.960 49 T CB 3.007 71.887 68.868 0.019 0.000 0.939 49 T HN 0.179 nan 8.240 nan 0.000 0.439 50 P HA 0.624 nan 4.420 nan 0.000 0.301 50 P C -0.638 176.676 177.300 0.023 0.000 1.369 50 P CA -0.155 62.964 63.100 0.031 0.000 0.836 50 P CB 0.532 32.251 31.700 0.033 0.000 2.095 51 V N -3.193 116.733 119.914 0.020 0.000 3.221 51 V HA -0.163 3.957 4.120 0.000 0.000 0.466 51 V C -0.013 176.089 176.094 0.014 0.000 0.688 51 V CA -0.598 61.711 62.300 0.015 0.000 1.995 51 V CB -1.349 30.483 31.823 0.013 0.000 2.455 51 V HN 0.285 nan 8.190 nan 0.000 0.494 52 V N 2.921 122.842 119.914 0.011 0.000 2.797 52 V HA 0.052 4.172 4.120 0.000 0.000 0.264 52 V C 1.243 177.343 176.094 0.010 0.000 0.949 52 V CA 2.030 64.336 62.300 0.009 0.000 1.166 52 V CB -1.129 30.698 31.823 0.007 0.000 0.901 52 V HN 1.597 nan 8.190 nan 0.000 0.464 53 E N 3.531 123.737 120.200 0.011 0.000 3.799 53 E HA -0.279 4.071 4.350 0.000 0.000 0.320 53 E C 1.273 177.880 176.600 0.012 0.000 0.760 53 E CA 1.876 58.282 56.400 0.011 0.000 1.153 53 E CB -1.521 28.184 29.700 0.008 0.000 1.589 53 E HN 1.830 nan 8.360 nan 0.000 0.448 54 G N -0.115 108.693 108.800 0.013 0.000 2.420 54 G HA2 -0.219 3.741 3.960 0.000 0.000 0.305 54 G HA3 -0.219 3.741 3.960 0.000 0.000 0.305 54 G C 0.622 175.528 174.900 0.011 0.000 0.971 54 G CA 0.904 46.013 45.100 0.014 0.000 0.843 54 G HN 1.437 nan 8.290 nan 0.000 0.512 55 A N 0.532 123.358 122.820 0.009 0.000 3.004 55 A HA 0.517 4.837 4.320 0.000 0.000 0.254 55 A C 1.610 179.198 177.584 0.006 0.000 1.857 55 A CA 0.966 53.007 52.037 0.007 0.000 1.460 55 A CB -0.527 18.476 19.000 0.005 0.000 0.963 55 A HN 1.447 nan 8.150 nan 0.000 0.624 56 S N -0.867 114.838 115.700 0.008 0.000 2.677 56 S HA 0.334 4.804 4.470 0.000 0.000 0.246 56 S C 1.063 175.667 174.600 0.006 0.000 1.005 56 S CA 0.133 58.338 58.200 0.008 0.000 1.062 56 S CB -0.619 62.587 63.200 0.010 0.000 0.778 56 S HN 1.082 nan 8.310 nan 0.000 0.461 57 V N -1.416 118.501 119.914 0.005 0.000 0.516 57 V HA -0.334 3.786 4.120 0.000 0.000 0.092 57 V C 1.196 177.292 176.094 0.003 0.000 2.243 57 V CA 1.691 63.993 62.300 0.003 0.000 3.573 57 V CB -2.163 29.662 31.823 0.003 0.000 0.862 57 V HN 0.593 nan 8.190 nan 0.000 0.902 58 V N 1.610 121.526 119.914 0.005 0.000 2.843 58 V HA 0.379 4.499 4.120 0.000 0.000 0.305 58 V C 0.512 176.607 176.094 0.002 0.000 1.120 58 V CA 1.316 63.619 62.300 0.004 0.000 1.254 58 V CB 0.499 32.327 31.823 0.008 0.000 0.901 58 V HN 1.266 nan 8.190 nan 0.000 0.503 59 A N 4.209 127.029 122.820 -0.001 0.000 2.533 59 A HA 0.751 5.071 4.320 0.000 0.000 0.293 59 A C -0.770 176.808 177.584 -0.010 0.000 1.228 59 A CA -0.851 51.182 52.037 -0.007 0.000 0.689 59 A CB 1.215 20.209 19.000 -0.010 0.000 1.303 59 A HN 0.725 nan 8.150 nan 0.000 0.444 60 E N 0.066 120.255 120.200 -0.019 0.000 2.191 60 E HA 0.483 4.833 4.350 0.000 0.000 0.278 60 E C -1.232 175.354 176.600 -0.024 0.000 0.972 60 E CA -0.705 55.681 56.400 -0.023 0.000 0.804 60 E CB 2.023 31.701 29.700 -0.038 0.000 1.110 60 E HN 0.298 nan 8.360 nan 0.000 0.394 61 V N 5.183 125.088 119.914 -0.016 0.000 2.368 61 V HA 0.222 4.342 4.120 0.000 0.000 0.266 61 V C -0.173 175.915 176.094 -0.011 0.000 1.045 61 V CA -0.259 62.034 62.300 -0.010 0.000 0.899 61 V CB -0.074 31.748 31.823 -0.002 0.000 1.006 61 V HN 0.443 nan 8.190 nan 0.000 0.470 62 L N 5.008 126.223 121.223 -0.013 0.000 2.381 62 L HA 0.765 5.105 4.340 0.000 0.000 0.274 62 L C 0.741 177.646 176.870 0.057 0.000 0.988 62 L CA -0.361 54.476 54.840 -0.005 0.000 0.824 62 L CB 1.730 43.758 42.059 -0.053 0.000 1.263 62 L HN 0.668 nan 8.230 nan 0.000 0.410 63 G N 0.591 109.455 108.800 0.107 0.000 2.641 63 G HA2 0.697 4.657 3.960 0.000 0.000 0.239 63 G HA3 0.697 4.657 3.960 0.000 0.000 0.239 63 G C -0.782 174.353 174.900 0.392 0.000 1.402 63 G CA -0.164 45.071 45.100 0.225 0.000 1.046 63 G HN 0.832 nan 8.290 nan 0.000 0.565 64 H N -2.760 116.295 119.070 -0.025 0.000 4.393 64 H HA 0.121 4.677 4.556 0.000 0.000 0.599 64 H C -0.416 174.900 175.328 -0.020 0.000 1.906 64 H CA -0.677 55.355 56.048 -0.026 0.000 1.616 64 H CB -0.413 29.330 29.762 -0.032 0.000 3.283 64 H HN 0.963 nan 8.280 nan 0.000 0.430 65 G N 3.576 112.340 108.800 -0.060 0.000 2.915 65 G HA2 0.435 4.395 3.960 0.000 0.000 0.298 65 G HA3 0.435 4.395 3.960 0.000 0.000 0.298 65 G C 0.388 175.272 174.900 -0.025 0.000 0.837 65 G CA -0.419 44.630 45.100 -0.085 0.000 1.752 65 G HN 0.830 nan 8.290 nan 0.000 0.526 66 R N 0.856 121.351 120.500 -0.008 0.000 2.960 66 R HA 0.917 5.257 4.340 0.000 0.000 0.249 66 R C -0.184 176.127 176.300 0.017 0.000 1.192 66 R CA -0.737 55.383 56.100 0.032 0.000 1.035 66 R CB 1.330 31.682 30.300 0.086 0.000 1.234 66 R HN 0.389 nan 8.270 nan 0.000 0.493 67 G N 0.924 109.735 108.800 0.018 0.000 2.078 67 G HA2 0.212 4.172 3.960 0.000 0.000 0.297 67 G HA3 0.212 4.172 3.960 0.000 0.000 0.297 67 G C -1.480 173.422 174.900 0.004 0.000 1.370 67 G CA -0.891 44.213 45.100 0.008 0.000 1.222 67 G HN 0.847 nan 8.290 nan 0.000 0.586 68 K N 1.670 122.068 120.400 -0.004 0.000 2.296 68 K HA -0.175 4.145 4.320 0.000 0.000 0.247 68 K C 0.400 176.992 176.600 -0.013 0.000 1.301 68 K CA 0.345 56.619 56.287 -0.021 0.000 1.281 68 K CB 0.252 32.731 32.500 -0.034 0.000 0.738 68 K HN 0.304 nan 8.250 nan 0.000 0.524 69 K N 3.617 124.015 120.400 -0.004 0.000 2.318 69 K HA 0.372 4.692 4.320 0.000 0.000 0.243 69 K C 0.548 177.157 176.600 0.015 0.000 1.047 69 K CA -0.467 55.827 56.287 0.012 0.000 0.937 69 K CB 0.497 33.012 32.500 0.026 0.000 1.225 69 K HN 0.695 nan 8.250 nan 0.000 0.506 70 I N -2.359 118.233 120.570 0.037 0.000 3.560 70 I HA 0.605 4.775 4.170 0.000 0.000 0.308 70 I C -1.844 174.318 176.117 0.076 0.000 1.202 70 I CA -0.839 60.495 61.300 0.057 0.000 1.023 70 I CB 1.020 39.048 38.000 0.047 0.000 1.347 70 I HN 0.549 nan 8.210 nan 0.000 0.467 71 L N 1.117 122.392 121.223 0.087 0.000 2.948 71 L HA 0.333 4.673 4.340 0.000 0.000 0.248 71 L C -0.629 176.292 176.870 0.085 0.000 0.977 71 L CA -0.270 54.619 54.840 0.081 0.000 1.002 71 L CB 1.408 43.523 42.059 0.093 0.000 1.519 71 L HN 0.613 nan 8.230 nan 0.000 0.422 72 V N 2.027 121.974 119.914 0.055 0.000 3.976 72 V HA 0.441 4.561 4.120 0.000 0.000 0.288 72 V C 1.239 177.355 176.094 0.037 0.000 1.047 72 V CA 1.149 63.470 62.300 0.035 0.000 1.072 72 V CB 0.868 32.693 31.823 0.003 0.000 1.191 72 V HN 1.198 nan 8.190 nan 0.000 0.464 73 S N -2.132 113.539 115.700 -0.049 0.000 7.248 73 S HA 0.046 4.517 4.470 0.000 0.000 0.048 73 S C -0.247 174.047 174.600 -0.509 0.000 1.475 73 S CA 0.017 58.081 58.200 -0.226 0.000 1.051 73 S CB -0.264 62.975 63.200 0.065 0.000 1.151 73 S HN 0.785 nan 8.310 nan 0.000 0.540 74 K N 1.212 121.366 120.400 -0.410 0.000 6.320 74 K HA -0.099 4.221 4.320 0.000 0.000 0.744 74 K C -1.848 174.402 176.600 -0.583 0.000 1.766 74 K CA 0.790 56.892 56.287 -0.308 0.000 1.669 74 K CB -1.875 30.509 32.500 -0.193 0.000 2.014 74 K HN 0.424 nan 8.250 nan 0.000 0.322 75 F N 3.046 123.036 119.950 0.065 0.000 2.308 75 F HA 0.247 4.774 4.527 0.000 0.000 0.370 75 F C 0.711 176.557 175.800 0.077 0.000 1.100 75 F CA -0.628 57.400 58.000 0.047 0.000 1.108 75 F CB 1.065 40.065 39.000 -0.000 0.000 1.293 75 F HN 0.028 nan 8.300 nan 0.000 0.478 76 K N 3.171 123.630 120.400 0.099 0.000 2.296 76 K HA 0.617 4.937 4.320 0.000 0.000 0.257 76 K C 0.158 176.802 176.600 0.072 0.000 1.088 76 K CA -0.428 55.906 56.287 0.078 0.000 0.980 76 K CB 1.045 33.554 32.500 0.015 0.000 1.430 76 K HN 0.636 nan 8.250 nan 0.000 0.441 77 A N 2.926 125.806 122.820 0.101 0.000 2.386 77 A HA 0.299 4.619 4.320 0.000 0.000 0.246 77 A C 0.069 177.674 177.584 0.036 0.000 1.089 77 A CA 0.123 52.201 52.037 0.069 0.000 0.790 77 A CB 0.461 19.509 19.000 0.081 0.000 1.042 77 A HN 0.538 nan 8.150 nan 0.000 0.497 78 K N 1.346 121.757 120.400 0.018 0.000 2.575 78 K HA 0.378 4.698 4.320 0.000 0.000 0.271 78 K C -1.269 175.328 176.600 -0.005 0.000 1.013 78 K CA -0.227 56.057 56.287 -0.004 0.000 0.939 78 K CB 0.871 33.361 32.500 -0.017 0.000 1.328 78 K HN 0.453 nan 8.250 nan 0.000 0.450 79 V N 2.154 122.064 119.914 -0.007 0.000 5.543 79 V HA 0.490 4.610 4.120 0.000 0.000 0.165 79 V C -0.619 175.475 176.094 -0.001 0.000 1.117 79 V CA 0.219 62.520 62.300 0.002 0.000 1.362 79 V CB 0.266 32.098 31.823 0.014 0.000 2.295 79 V HN 0.847 nan 8.190 nan 0.000 0.331 80 Q N -1.048 118.762 119.800 0.016 0.000 3.451 80 Q HA 0.079 4.419 4.340 0.000 0.000 0.151 80 Q C -1.850 174.189 176.000 0.065 0.000 0.949 80 Q CA -0.192 55.634 55.803 0.037 0.000 1.314 80 Q CB -1.396 27.358 28.738 0.028 0.000 1.495 80 Q HN 0.536 nan 8.270 nan 0.000 0.628 81 Y N 4.106 124.411 120.300 0.008 0.000 2.530 81 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 81 Y C -0.397 175.509 175.900 0.010 0.000 1.247 81 Y CA 0.172 58.276 58.100 0.008 0.000 1.727 81 Y CB 0.371 38.835 38.460 0.006 0.000 1.613 81 Y HN 0.531 nan 8.280 nan 0.000 0.464 82 R N 5.234 125.725 120.500 -0.014 0.000 2.518 82 R HA 0.420 4.760 4.340 0.000 0.000 0.296 82 R C -1.569 174.701 176.300 -0.050 0.000 1.080 82 R CA -0.526 55.569 56.100 -0.008 0.000 0.922 82 R CB 0.699 31.014 30.300 0.025 0.000 1.184 82 R HN 0.670 nan 8.270 nan 0.000 0.445 83 R N 2.853 123.318 120.500 -0.059 0.000 2.686 83 R HA 0.477 4.817 4.340 0.000 0.000 0.286 83 R C -0.784 175.508 176.300 -0.014 0.000 0.969 83 R CA -1.148 54.920 56.100 -0.053 0.000 0.898 83 R CB 2.034 32.274 30.300 -0.100 0.000 1.183 83 R HN 0.164 nan 8.270 nan 0.000 0.456 84 K N 1.541 121.948 120.400 0.012 0.000 2.950 84 K HA 0.116 4.436 4.320 0.000 0.000 0.199 84 K C -0.004 176.631 176.600 0.059 0.000 1.144 84 K CA -0.243 56.063 56.287 0.033 0.000 0.983 84 K CB 0.843 33.381 32.500 0.063 0.000 1.187 84 K HN 0.356 nan 8.250 nan 0.000 0.595 85 K N 0.714 121.131 120.400 0.029 0.000 2.487 85 K HA 0.057 4.377 4.320 0.000 0.000 0.192 85 K C 0.502 177.129 176.600 0.045 0.000 1.027 85 K CA 0.376 56.689 56.287 0.043 0.000 1.054 85 K CB 0.211 32.718 32.500 0.012 0.000 0.824 85 K HN 0.613 nan 8.250 nan 0.000 0.510 86 G N 1.813 110.605 108.800 -0.013 0.000 3.157 86 G HA2 -0.116 3.844 3.960 0.000 0.000 0.232 86 G HA3 -0.116 3.844 3.960 0.000 0.000 0.232 86 G C -0.467 174.263 174.900 -0.284 0.000 0.989 86 G CA 0.210 45.235 45.100 -0.125 0.000 1.826 86 G HN 0.301 nan 8.290 nan 0.000 0.580 87 H N -0.679 118.453 119.070 0.104 0.000 3.017 87 H HA 0.387 4.943 4.556 0.000 0.000 0.340 87 H C -0.654 174.821 175.328 0.245 0.000 1.014 87 H CA -0.753 55.397 56.048 0.169 0.000 1.341 87 H CB 2.023 31.916 29.762 0.218 0.000 1.739 87 H HN 0.407 nan 8.280 nan 0.000 0.506 88 R N 2.849 123.563 120.500 0.357 0.000 2.483 88 R HA 0.358 4.698 4.340 0.000 0.000 0.303 88 R C -1.435 175.054 176.300 0.316 0.000 0.987 88 R CA -0.703 55.579 56.100 0.303 0.000 0.881 88 R CB 1.380 31.775 30.300 0.159 0.000 1.177 88 R HN 0.400 nan 8.270 nan 0.000 0.451 89 Q N 5.815 125.881 119.800 0.443 0.000 2.331 89 Q HA 0.472 4.812 4.340 0.000 0.000 0.267 89 Q C -2.311 173.868 176.000 0.298 0.000 1.006 89 Q CA -2.047 53.935 55.803 0.298 0.000 0.818 89 Q CB 2.226 31.024 28.738 0.101 0.000 1.276 89 Q HN 0.474 nan 8.270 nan 0.000 0.450 90 P HA 0.078 nan 4.420 nan 0.000 0.258 90 P C -1.011 176.423 177.300 0.223 0.000 1.174 90 P CA -0.093 63.114 63.100 0.178 0.000 0.899 90 P CB 0.630 32.396 31.700 0.111 0.000 1.163 91 Y N 0.681 121.012 120.300 0.052 0.000 2.569 91 Y HA -0.203 4.347 4.550 0.000 0.000 0.035 91 Y C 0.242 176.160 175.900 0.030 0.000 1.759 91 Y CA 0.607 58.726 58.100 0.030 0.000 1.373 91 Y CB -1.737 36.741 38.460 0.030 0.000 2.021 91 Y HN -0.021 nan 8.280 nan 0.000 0.264 92 T N 6.279 120.500 114.554 -0.555 0.000 2.769 92 T HA 0.266 4.616 4.350 0.000 0.000 0.293 92 T C -0.050 174.490 174.700 -0.267 0.000 0.931 92 T CA 0.169 62.067 62.100 -0.337 0.000 1.139 92 T CB 0.103 68.786 68.868 -0.308 0.000 0.881 92 T HN 0.619 nan 8.240 nan 0.000 0.532 93 E N 4.529 124.689 120.200 -0.067 0.000 2.250 93 E HA 0.467 4.817 4.350 0.000 0.000 0.269 93 E C -1.181 175.416 176.600 -0.004 0.000 1.018 93 E CA -0.937 55.473 56.400 0.016 0.000 0.873 93 E CB 1.155 30.890 29.700 0.059 0.000 1.134 93 E HN 0.651 nan 8.360 nan 0.000 0.403 94 L N 4.764 125.995 121.223 0.013 0.000 2.529 94 L HA 0.281 4.621 4.340 0.000 0.000 0.260 94 L C -1.307 175.571 176.870 0.012 0.000 0.997 94 L CA -0.900 53.943 54.840 0.006 0.000 0.885 94 L CB 1.186 43.232 42.059 -0.022 0.000 1.185 94 L HN 0.627 nan 8.230 nan 0.000 0.442 95 L N 4.751 125.994 121.223 0.034 0.000 2.455 95 L HA 0.365 4.705 4.340 0.000 0.000 0.272 95 L C -0.426 176.482 176.870 0.062 0.000 1.174 95 L CA 0.985 55.846 54.840 0.035 0.000 0.869 95 L CB 0.581 42.662 42.059 0.036 0.000 1.130 95 L HN 0.446 nan 8.230 nan 0.000 0.474 96 I N 3.486 124.073 120.570 0.029 0.000 3.002 96 I HA 0.400 4.570 4.170 0.000 0.000 0.310 96 I C -0.780 175.356 176.117 0.031 0.000 1.087 96 I CA -1.210 60.118 61.300 0.047 0.000 1.017 96 I CB 2.192 40.159 38.000 -0.055 0.000 1.226 96 I HN 0.440 nan 8.210 nan 0.000 0.443 97 K N 3.491 123.919 120.400 0.047 0.000 2.575 97 K HA 0.168 4.488 4.320 0.000 0.000 0.236 97 K C -0.481 176.123 176.600 0.007 0.000 0.976 97 K CA -0.421 55.879 56.287 0.021 0.000 0.985 97 K CB 0.713 33.229 32.500 0.027 0.000 1.198 97 K HN 0.389 nan 8.250 nan 0.000 0.464 98 E N 6.383 126.574 120.200 -0.015 0.000 2.366 98 E HA -0.014 4.336 4.350 0.000 0.000 0.266 98 E C 0.015 176.608 176.600 -0.010 0.000 1.015 98 E CA 0.104 56.489 56.400 -0.024 0.000 0.906 98 E CB 0.477 30.152 29.700 -0.042 0.000 0.979 98 E HN 0.552 nan 8.360 nan 0.000 0.443 99 I N 4.358 124.924 120.570 -0.007 0.000 3.700 99 I HA 0.044 4.214 4.170 0.000 0.000 0.232 99 I C 1.279 177.395 176.117 -0.000 0.000 1.033 99 I CA 0.740 62.040 61.300 -0.001 0.000 1.525 99 I CB -0.755 37.247 38.000 0.004 0.000 1.411 99 I HN 0.575 nan 8.210 nan 0.000 0.458 100 R N 0.272 120.771 120.500 -0.001 0.000 2.892 100 R HA 0.695 5.035 4.340 0.000 0.000 0.265 100 R C -0.170 176.130 176.300 0.001 0.000 1.025 100 R CA -0.736 55.365 56.100 0.002 0.000 0.982 100 R CB 1.278 31.580 30.300 0.005 0.000 1.185 100 R HN 0.183 nan 8.270 nan 0.000 0.484 101 G N 0.000 108.804 108.800 0.007 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 45.105 45.100 0.008 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925