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 3pyt_1_R 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 F N 1.956 121.912 119.950 0.010 0.000 2.595 2 F HA 0.473 5.000 4.527 -0.000 0.000 0.359 2 F C 0.780 176.589 175.800 0.015 0.000 1.147 2 F CA 0.947 58.955 58.000 0.014 0.000 1.341 2 F CB 0.740 39.748 39.000 0.014 0.000 1.104 2 F HN 0.716 nan 8.300 nan 0.000 0.603 3 A N 4.537 127.548 122.820 0.319 0.000 2.530 3 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 3 A C -1.449 176.247 177.584 0.187 0.000 1.059 3 A CA -0.706 51.443 52.037 0.187 0.000 0.782 3 A CB 0.682 19.745 19.000 0.105 0.000 1.301 3 A HN 0.411 nan 8.150 nan 0.000 0.394 4 I N 3.460 124.113 120.570 0.138 0.000 2.276 4 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 4 I C 0.596 176.780 176.117 0.111 0.000 1.109 4 I CA -0.369 61.006 61.300 0.126 0.000 1.229 4 I CB 0.439 38.483 38.000 0.074 0.000 1.452 4 I HN 0.489 nan 8.210 nan 0.000 0.497 5 V N 6.913 126.905 119.914 0.130 0.000 2.649 5 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 5 V C 0.435 176.628 176.094 0.166 0.000 1.055 5 V CA -0.432 61.934 62.300 0.111 0.000 1.023 5 V CB 1.387 33.252 31.823 0.070 0.000 0.992 5 V HN 0.775 nan 8.190 nan 0.000 0.480 6 K N 4.590 125.065 120.400 0.125 0.000 2.356 6 K HA 0.355 4.675 4.320 -0.000 0.000 0.243 6 K C -0.451 176.232 176.600 0.139 0.000 1.072 6 K CA -0.224 56.152 56.287 0.149 0.000 1.014 6 K CB 0.619 33.172 32.500 0.089 0.000 1.523 6 K HN 0.878 nan 8.250 nan 0.000 0.455 7 T N 1.683 116.353 114.554 0.193 0.000 2.824 7 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 7 T C 0.124 174.930 174.700 0.177 0.000 0.995 7 T CA 0.431 62.599 62.100 0.113 0.000 1.009 7 T CB 0.932 69.791 68.868 -0.014 0.000 0.955 7 T HN 0.776 nan 8.240 nan 0.000 0.452 8 G N 2.721 111.587 108.800 0.110 0.000 2.342 8 G HA2 0.119 4.079 3.960 -0.000 0.000 0.267 8 G HA3 0.119 4.079 3.960 -0.000 0.000 0.267 8 G C 1.239 176.216 174.900 0.128 0.000 0.922 8 G CA 0.561 45.728 45.100 0.112 0.000 1.342 8 G HN 2.060 nan 8.290 nan 0.000 0.430 9 G N 0.326 109.180 108.800 0.090 0.000 2.530 9 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.247 9 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.247 9 G C 0.533 175.464 174.900 0.052 0.000 1.067 9 G CA 1.686 46.825 45.100 0.065 0.000 0.650 9 G HN 1.585 nan 8.290 nan 0.000 0.531 10 K N -0.176 120.273 120.400 0.083 0.000 2.443 10 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 10 K C -0.660 175.930 176.600 -0.015 0.000 0.972 10 K CA -0.871 55.399 56.287 -0.029 0.000 0.833 10 K CB 1.654 34.073 32.500 -0.134 0.000 1.317 10 K HN 0.310 nan 8.250 nan 0.000 0.441 11 Q N 0.832 120.514 119.800 -0.197 0.000 2.306 11 Q HA 0.473 4.813 4.340 -0.000 0.000 0.265 11 Q C -1.329 174.530 176.000 -0.236 0.000 1.022 11 Q CA -0.877 54.901 55.803 -0.042 0.000 0.853 11 Q CB 1.729 30.465 28.738 -0.002 0.000 1.327 11 Q HN 0.490 nan 8.270 nan 0.000 0.449 12 Y N -0.305 120.019 120.300 0.041 0.000 2.457 12 Y HA 0.416 4.966 4.550 -0.000 0.000 0.343 12 Y C -0.380 175.570 175.900 0.083 0.000 0.994 12 Y CA -1.626 56.507 58.100 0.055 0.000 1.031 12 Y CB 1.431 39.920 38.460 0.049 0.000 1.246 12 Y HN 0.578 nan 8.280 nan 0.000 0.449 13 R N 1.020 121.674 120.500 0.258 0.000 2.590 13 R HA 0.614 4.954 4.340 -0.000 0.000 0.274 13 R C -1.774 174.678 176.300 0.254 0.000 1.061 13 R CA -0.287 56.004 56.100 0.319 0.000 1.081 13 R CB 0.588 31.174 30.300 0.476 0.000 0.984 13 R HN 0.450 nan 8.270 nan 0.000 0.448 14 V N 2.925 122.955 119.914 0.194 0.000 2.808 14 V HA 0.408 4.528 4.120 -0.000 0.000 0.308 14 V C -0.732 175.341 176.094 -0.035 0.000 1.099 14 V CA -0.885 61.455 62.300 0.066 0.000 0.920 14 V CB 2.123 33.983 31.823 0.062 0.000 1.014 14 V HN 0.909 nan 8.190 nan 0.000 0.425 15 E N 3.946 124.098 120.200 -0.080 0.000 2.299 15 E HA 0.450 4.800 4.350 -0.000 0.000 0.265 15 E C -2.761 173.789 176.600 -0.083 0.000 0.911 15 E CA -2.179 54.140 56.400 -0.135 0.000 0.789 15 E CB 2.221 31.821 29.700 -0.167 0.000 1.246 15 E HN 0.362 nan 8.360 nan 0.000 0.427 16 P HA 0.044 nan 4.420 nan 0.000 0.258 16 P C 0.127 177.395 177.300 -0.054 0.000 1.214 16 P CA 0.519 63.584 63.100 -0.057 0.000 0.872 16 P CB -0.433 31.235 31.700 -0.055 0.000 0.890 17 G N 4.141 112.914 108.800 -0.046 0.000 3.273 17 G HA2 0.103 4.063 3.960 -0.000 0.000 0.325 17 G HA3 0.103 4.063 3.960 -0.000 0.000 0.325 17 G C -0.819 174.056 174.900 -0.042 0.000 0.960 17 G CA -0.235 44.841 45.100 -0.041 0.000 0.808 17 G HN 0.808 nan 8.290 nan 0.000 0.387 18 L N -0.303 120.897 121.223 -0.038 0.000 2.731 18 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 18 L C -0.852 176.000 176.870 -0.030 0.000 0.947 18 L CA -1.542 53.280 54.840 -0.031 0.000 0.914 18 L CB 0.896 42.935 42.059 -0.032 0.000 1.470 18 L HN 0.449 nan 8.230 nan 0.000 0.421 19 K N 3.547 123.935 120.400 -0.020 0.000 2.172 19 K HA 0.844 5.165 4.320 -0.000 0.000 0.276 19 K C -0.458 176.135 176.600 -0.011 0.000 1.013 19 K CA -0.266 56.008 56.287 -0.021 0.000 0.913 19 K CB 1.730 34.223 32.500 -0.011 0.000 1.055 19 K HN 0.713 nan 8.250 nan 0.000 0.461 20 L N 0.517 121.722 121.223 -0.030 0.000 2.513 20 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 20 L C -1.544 175.296 176.870 -0.051 0.000 0.945 20 L CA -0.930 53.895 54.840 -0.025 0.000 0.848 20 L CB 1.877 43.903 42.059 -0.054 0.000 1.334 20 L HN 0.470 nan 8.230 nan 0.000 0.407 21 R N 2.923 123.439 120.500 0.026 0.000 2.486 21 R HA 0.900 5.240 4.340 -0.000 0.000 0.286 21 R C -1.020 175.302 176.300 0.037 0.000 0.999 21 R CA -0.599 55.538 56.100 0.062 0.000 0.993 21 R CB 2.147 32.632 30.300 0.309 0.000 1.084 21 R HN 0.526 nan 8.270 nan 0.000 0.487 22 V N 0.617 120.539 119.914 0.012 0.000 3.216 22 V HA 0.149 4.269 4.120 -0.000 0.000 0.302 22 V C -0.852 175.285 176.094 0.073 0.000 1.286 22 V CA -1.087 61.228 62.300 0.026 0.000 1.048 22 V CB 2.345 34.067 31.823 -0.169 0.000 1.081 22 V HN 0.667 nan 8.190 nan 0.000 0.442 23 E N 2.347 122.618 120.200 0.118 0.000 2.765 23 E HA -0.056 4.294 4.350 -0.000 0.000 0.256 23 E C 0.201 176.844 176.600 0.072 0.000 0.935 23 E CA 0.643 57.108 56.400 0.108 0.000 0.954 23 E CB 0.115 29.883 29.700 0.112 0.000 0.908 23 E HN 0.539 nan 8.360 nan 0.000 0.500 24 K N 3.270 123.721 120.400 0.084 0.000 2.591 24 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 24 K C -0.649 176.000 176.600 0.080 0.000 0.964 24 K CA 0.344 56.685 56.287 0.090 0.000 1.014 24 K CB 0.308 32.872 32.500 0.107 0.000 0.877 24 K HN 0.455 nan 8.250 nan 0.000 0.502 25 L N 2.390 123.678 121.223 0.109 0.000 2.309 25 L HA 0.224 4.564 4.340 -0.000 0.000 0.261 25 L C 0.241 177.208 176.870 0.161 0.000 1.021 25 L CA -0.823 54.070 54.840 0.089 0.000 0.823 25 L CB 1.930 44.001 42.059 0.021 0.000 1.366 25 L HN 0.701 nan 8.230 nan 0.000 0.423 26 D N 0.864 121.322 120.400 0.097 0.000 2.328 26 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 26 D C 0.540 176.901 176.300 0.101 0.000 1.066 26 D CA 0.154 54.201 54.000 0.078 0.000 0.861 26 D CB 0.292 41.113 40.800 0.036 0.000 0.912 26 D HN 0.500 nan 8.370 nan 0.000 0.521 27 A N 0.695 123.605 122.820 0.150 0.000 2.366 27 A HA 0.111 4.431 4.320 -0.000 0.000 0.249 27 A C 0.742 178.419 177.584 0.156 0.000 1.084 27 A CA -0.343 51.752 52.037 0.098 0.000 0.794 27 A CB 0.622 19.634 19.000 0.020 0.000 1.034 27 A HN 0.034 nan 8.150 nan 0.000 0.491 28 E N 0.823 121.072 120.200 0.081 0.000 2.461 28 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 28 E C -1.462 175.216 176.600 0.131 0.000 1.143 28 E CA -0.906 55.542 56.400 0.079 0.000 0.994 28 E CB -0.004 29.715 29.700 0.031 0.000 0.973 28 E HN 0.397 nan 8.360 nan 0.000 0.457 29 P HA -0.143 nan 4.420 nan 0.000 0.218 29 P C 0.509 177.825 177.300 0.026 0.000 1.146 29 P CA 1.497 64.659 63.100 0.104 0.000 0.813 29 P CB 0.236 31.968 31.700 0.054 0.000 0.778 30 G N -3.300 105.502 108.800 0.003 0.000 5.284 30 G HA2 0.453 4.413 3.960 -0.000 0.000 0.236 30 G HA3 0.453 4.413 3.960 -0.000 0.000 0.236 30 G C 0.195 175.078 174.900 -0.027 0.000 0.870 30 G CA 0.395 45.480 45.100 -0.025 0.000 0.724 30 G HN 0.374 nan 8.290 nan 0.000 0.336 31 A N 0.025 122.831 122.820 -0.023 0.000 2.445 31 A HA 0.828 5.148 4.320 -0.000 0.000 0.270 31 A C 0.277 177.841 177.584 -0.033 0.000 1.495 31 A CA -0.055 51.969 52.037 -0.021 0.000 0.840 31 A CB 0.446 19.441 19.000 -0.009 0.000 1.472 31 A HN 0.271 nan 8.150 nan 0.000 0.541 32 T N 0.999 115.537 114.554 -0.027 0.000 2.934 32 T HA 0.496 4.846 4.350 -0.000 0.000 0.328 32 T C -0.451 174.233 174.700 -0.027 0.000 1.068 32 T CA -0.311 61.771 62.100 -0.031 0.000 1.018 32 T CB 0.343 69.197 68.868 -0.025 0.000 1.009 32 T HN 0.896 nan 8.240 nan 0.000 0.471 33 V N 1.286 121.179 119.914 -0.035 0.000 2.546 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 33 V C 0.259 176.335 176.094 -0.029 0.000 1.050 33 V CA -0.882 61.401 62.300 -0.029 0.000 0.981 33 V CB 1.344 33.146 31.823 -0.035 0.000 0.990 33 V HN 0.857 nan 8.190 nan 0.000 0.474 34 E N 4.219 124.408 120.200 -0.019 0.000 2.174 34 E HA 0.314 4.664 4.350 -0.000 0.000 0.282 34 E C -0.869 175.723 176.600 -0.013 0.000 0.992 34 E CA -0.925 55.466 56.400 -0.016 0.000 0.803 34 E CB 1.424 31.119 29.700 -0.009 0.000 1.090 34 E HN 0.696 nan 8.360 nan 0.000 0.396 35 L N 8.134 129.349 121.223 -0.014 0.000 2.415 35 L HA 0.120 4.460 4.340 -0.000 0.000 0.269 35 L C -1.500 175.373 176.870 0.005 0.000 1.244 35 L CA -1.284 53.552 54.840 -0.007 0.000 1.113 35 L CB -0.203 41.849 42.059 -0.011 0.000 1.352 35 L HN 0.540 nan 8.230 nan 0.000 0.433 36 P HA -0.112 nan 4.420 nan 0.000 0.223 36 P C 0.615 177.924 177.300 0.016 0.000 1.144 36 P CA 0.611 63.717 63.100 0.010 0.000 0.783 36 P CB -0.032 31.673 31.700 0.009 0.000 0.771 37 V N -0.830 119.096 119.914 0.020 0.000 2.415 37 V HA 0.344 4.464 4.120 -0.000 0.000 0.267 37 V C 0.125 176.240 176.094 0.035 0.000 1.042 37 V CA -0.223 62.095 62.300 0.029 0.000 1.000 37 V CB -0.211 31.635 31.823 0.038 0.000 1.015 37 V HN -0.064 nan 8.190 nan 0.000 0.478 38 L N 5.483 126.726 121.223 0.034 0.000 2.466 38 L HA 0.725 5.065 4.340 -0.000 0.000 0.258 38 L C -1.627 175.266 176.870 0.038 0.000 0.973 38 L CA -0.620 54.244 54.840 0.041 0.000 0.826 38 L CB 2.287 44.367 42.059 0.035 0.000 1.372 38 L HN 0.489 nan 8.230 nan 0.000 0.409 39 L N 4.855 126.105 121.223 0.045 0.000 2.445 39 L HA 0.659 4.999 4.340 -0.000 0.000 0.262 39 L C -0.206 176.688 176.870 0.041 0.000 0.974 39 L CA -0.652 54.209 54.840 0.035 0.000 0.822 39 L CB 1.594 43.671 42.059 0.029 0.000 1.339 39 L HN 0.661 nan 8.230 nan 0.000 0.409 40 L N 0.940 122.181 121.223 0.031 0.000 0.596 40 L HA 0.004 4.344 4.340 -0.000 0.000 0.356 40 L C 0.236 177.141 176.870 0.059 0.000 0.994 40 L CA 0.701 55.561 54.840 0.034 0.000 1.223 40 L CB -1.085 40.984 42.059 0.018 0.000 0.044 40 L HN 0.925 nan 8.230 nan 0.000 0.093 41 G N -1.377 107.465 108.800 0.070 0.000 2.649 41 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 41 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 41 G C 0.531 175.507 174.900 0.127 0.000 1.426 41 G CA -0.024 45.133 45.100 0.095 0.000 0.794 41 G HN 1.121 nan 8.290 nan 0.000 0.483 42 G N -1.187 107.693 108.800 0.133 0.000 2.535 42 G HA2 0.172 4.132 3.960 -0.000 0.000 0.218 42 G HA3 0.172 4.132 3.960 -0.000 0.000 0.218 42 G C 0.416 175.375 174.900 0.098 0.000 1.122 42 G CA 1.028 46.214 45.100 0.144 0.000 0.769 42 G HN 0.458 nan 8.290 nan 0.000 0.549 43 E N -0.420 119.821 120.200 0.068 0.000 3.626 43 E HA 0.386 4.736 4.350 -0.000 0.000 0.245 43 E C -0.435 176.186 176.600 0.035 0.000 1.236 43 E CA -0.605 55.822 56.400 0.046 0.000 1.072 43 E CB 0.555 30.275 29.700 0.034 0.000 1.309 43 E HN 0.048 nan 8.360 nan 0.000 0.400 44 K N -0.380 120.039 120.400 0.033 0.000 3.689 44 K HA -0.216 4.104 4.320 -0.000 0.000 0.276 44 K C 0.890 177.503 176.600 0.020 0.000 0.932 44 K CA 0.904 57.202 56.287 0.020 0.000 0.758 44 K CB -2.117 30.390 32.500 0.012 0.000 1.500 44 K HN 0.388 nan 8.250 nan 0.000 0.448 45 T N -0.389 114.181 114.554 0.027 0.000 2.699 45 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 45 T C 0.743 175.453 174.700 0.017 0.000 1.036 45 T CA 1.123 63.238 62.100 0.025 0.000 1.147 45 T CB -0.533 68.354 68.868 0.032 0.000 0.862 45 T HN 1.146 nan 8.240 nan 0.000 0.446 46 V N -0.721 119.201 119.914 0.013 0.000 3.625 46 V HA -0.150 3.970 4.120 -0.000 0.000 0.501 46 V C -0.234 175.864 176.094 0.007 0.000 0.682 46 V CA -0.466 61.838 62.300 0.006 0.000 2.035 46 V CB -2.004 29.822 31.823 0.004 0.000 2.457 46 V HN 0.159 nan 8.190 nan 0.000 0.508 47 V N 5.688 125.606 119.914 0.006 0.000 2.224 47 V HA 0.486 4.606 4.120 -0.000 0.000 0.289 47 V C 2.284 178.381 176.094 0.005 0.000 1.518 47 V CA 0.484 62.789 62.300 0.008 0.000 1.533 47 V CB -0.562 31.266 31.823 0.010 0.000 1.460 47 V HN 1.637 nan 8.190 nan 0.000 0.515 48 G N 3.227 112.030 108.800 0.004 0.000 2.843 48 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.232 48 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.232 48 G C 0.919 175.821 174.900 0.003 0.000 1.186 48 G CA 1.773 46.875 45.100 0.003 0.000 0.766 48 G HN 0.691 nan 8.290 nan 0.000 0.647 49 T N -1.205 113.352 114.554 0.005 0.000 2.788 49 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 49 T C -1.188 173.516 174.700 0.006 0.000 0.984 49 T CA -0.934 61.169 62.100 0.005 0.000 0.972 49 T CB 1.435 70.306 68.868 0.006 0.000 1.039 49 T HN 0.006 nan 8.240 nan 0.000 0.530 50 P HA -0.099 nan 4.420 nan 0.000 0.212 50 P C 0.364 177.670 177.300 0.011 0.000 1.174 50 P CA 0.729 63.834 63.100 0.008 0.000 0.934 50 P CB -0.334 31.371 31.700 0.009 0.000 0.791 51 V N -0.312 119.609 119.914 0.012 0.000 2.732 51 V HA 0.133 4.253 4.120 -0.000 0.000 0.297 51 V C 0.610 176.712 176.094 0.014 0.000 1.060 51 V CA -0.669 61.640 62.300 0.015 0.000 1.038 51 V CB 1.505 33.337 31.823 0.015 0.000 1.003 51 V HN -0.101 nan 8.190 nan 0.000 0.481 52 V N 3.450 123.374 119.914 0.016 0.000 2.530 52 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 52 V C 0.927 177.029 176.094 0.014 0.000 1.048 52 V CA 0.224 62.533 62.300 0.015 0.000 0.997 52 V CB 1.181 33.015 31.823 0.018 0.000 0.987 52 V HN 1.030 nan 8.190 nan 0.000 0.477 53 E N 4.473 124.679 120.200 0.011 0.000 1.997 53 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 53 E C 1.474 178.079 176.600 0.010 0.000 0.990 53 E CA 1.195 57.601 56.400 0.010 0.000 0.845 53 E CB -0.347 29.358 29.700 0.008 0.000 0.795 53 E HN 0.851 nan 8.360 nan 0.000 0.479 54 G N -0.023 108.782 108.800 0.009 0.000 3.316 54 G HA2 0.431 4.391 3.960 -0.000 0.000 0.255 54 G HA3 0.431 4.391 3.960 -0.000 0.000 0.255 54 G C -0.659 174.247 174.900 0.009 0.000 0.880 54 G CA 0.399 45.504 45.100 0.008 0.000 1.956 54 G HN 0.309 nan 8.290 nan 0.000 0.634 55 A N 0.401 123.227 122.820 0.011 0.000 2.609 55 A HA 0.963 5.283 4.320 -0.000 0.000 0.291 55 A C -0.221 177.371 177.584 0.012 0.000 1.096 55 A CA -0.045 52.000 52.037 0.013 0.000 0.684 55 A CB 1.570 20.580 19.000 0.017 0.000 1.282 55 A HN 1.573 nan 8.150 nan 0.000 0.412 56 S N -1.481 114.226 115.700 0.013 0.000 2.701 56 S HA 0.565 5.035 4.470 -0.000 0.000 0.267 56 S C -1.468 173.137 174.600 0.008 0.000 1.034 56 S CA -0.079 58.127 58.200 0.011 0.000 0.867 56 S CB 0.492 63.696 63.200 0.006 0.000 1.123 56 S HN 2.320 nan 8.310 nan 0.000 0.470 57 V N 0.575 120.491 119.914 0.004 0.000 2.733 57 V HA 0.772 4.892 4.120 -0.000 0.000 0.306 57 V C -1.115 174.972 176.094 -0.012 0.000 1.084 57 V CA -0.466 61.833 62.300 -0.002 0.000 0.905 57 V CB 1.555 33.379 31.823 0.002 0.000 1.010 57 V HN 1.046 nan 8.190 nan 0.000 0.424 58 V N 6.210 126.115 119.914 -0.016 0.000 2.567 58 V HA 0.925 5.045 4.120 -0.000 0.000 0.289 58 V C 0.623 176.697 176.094 -0.033 0.000 1.049 58 V CA 0.603 62.890 62.300 -0.022 0.000 0.969 58 V CB 1.326 33.137 31.823 -0.020 0.000 0.995 58 V HN 1.389 nan 8.190 nan 0.000 0.471 59 A N 3.871 126.666 122.820 -0.041 0.000 2.572 59 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 59 A C -0.921 176.628 177.584 -0.059 0.000 1.072 59 A CA -0.671 51.334 52.037 -0.054 0.000 0.691 59 A CB 1.653 20.611 19.000 -0.070 0.000 1.291 59 A HN 0.768 nan 8.150 nan 0.000 0.404 60 E N 0.997 121.157 120.200 -0.067 0.000 2.113 60 E HA 0.453 4.803 4.350 -0.000 0.000 0.273 60 E C -0.294 176.247 176.600 -0.100 0.000 0.924 60 E CA -0.742 55.617 56.400 -0.070 0.000 0.764 60 E CB 1.237 30.903 29.700 -0.057 0.000 1.104 60 E HN 0.903 nan 8.360 nan 0.000 0.406 61 V N 4.414 124.258 119.914 -0.118 0.000 2.456 61 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 61 V C 1.266 177.260 176.094 -0.167 0.000 1.056 61 V CA -0.106 62.082 62.300 -0.186 0.000 1.203 61 V CB -0.270 31.423 31.823 -0.217 0.000 1.185 61 V HN 0.794 nan 8.190 nan 0.000 0.477 62 L N 4.317 125.446 121.223 -0.157 0.000 2.081 62 L HA 0.249 4.589 4.340 -0.000 0.000 0.212 62 L C 1.296 178.093 176.870 -0.122 0.000 1.080 62 L CA 1.907 56.675 54.840 -0.119 0.000 0.754 62 L CB -0.920 41.075 42.059 -0.107 0.000 0.893 62 L HN 1.188 nan 8.230 nan 0.000 0.433 63 G N -2.592 106.093 108.800 -0.192 0.000 2.088 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.222 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.222 63 G C -1.068 173.710 174.900 -0.203 0.000 1.690 63 G CA -0.720 44.295 45.100 -0.141 0.000 0.923 63 G HN 0.339 nan 8.290 nan 0.000 0.730 64 H N 0.035 119.013 119.070 -0.154 0.000 2.871 64 H HA 0.613 5.169 4.556 -0.000 0.000 0.377 64 H C 1.164 176.366 175.328 -0.211 0.000 1.307 64 H CA 1.322 57.245 56.048 -0.208 0.000 1.449 64 H CB 0.988 30.676 29.762 -0.122 0.000 1.452 64 H HN 1.190 nan 8.280 nan 0.000 0.619 65 G N -1.255 107.488 108.800 -0.094 0.000 2.427 65 G HA2 0.539 4.499 3.960 -0.000 0.000 0.306 65 G HA3 0.539 4.499 3.960 -0.000 0.000 0.306 65 G C -1.493 173.583 174.900 0.293 0.000 1.280 65 G CA -1.137 43.993 45.100 0.050 0.000 0.837 65 G HN 0.807 nan 8.290 nan 0.000 0.482 66 R N -1.331 119.440 120.500 0.451 0.000 2.774 66 R HA 0.801 5.141 4.340 -0.000 0.000 0.272 66 R C 0.063 176.411 176.300 0.079 0.000 1.000 66 R CA -0.473 55.806 56.100 0.298 0.000 0.906 66 R CB 1.378 31.744 30.300 0.109 0.000 1.227 66 R HN 1.096 nan 8.270 nan 0.000 0.468 67 G N 0.380 109.117 108.800 -0.106 0.000 2.491 67 G HA2 0.296 4.256 3.960 -0.000 0.000 0.327 67 G HA3 0.296 4.256 3.960 -0.000 0.000 0.327 67 G C -1.089 173.733 174.900 -0.131 0.000 1.189 67 G CA -1.074 43.873 45.100 -0.254 0.000 0.956 67 G HN 0.585 nan 8.290 nan 0.000 0.491 68 K N 0.500 120.825 120.400 -0.124 0.000 2.453 68 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 68 K C 0.644 177.216 176.600 -0.045 0.000 1.045 68 K CA -0.007 56.240 56.287 -0.067 0.000 1.059 68 K CB 0.222 32.688 32.500 -0.057 0.000 0.901 68 K HN 0.466 nan 8.250 nan 0.000 0.475 69 K N 4.479 124.861 120.400 -0.030 0.000 2.485 69 K HA 0.011 4.331 4.320 -0.000 0.000 0.277 69 K C -0.416 176.194 176.600 0.017 0.000 0.990 69 K CA 0.164 56.444 56.287 -0.011 0.000 0.994 69 K CB 0.423 32.919 32.500 -0.005 0.000 0.906 69 K HN 0.481 nan 8.250 nan 0.000 0.488 70 I N 4.749 125.354 120.570 0.057 0.000 2.525 70 I HA 0.177 4.347 4.170 -0.000 0.000 0.301 70 I C -0.413 175.746 176.117 0.069 0.000 0.992 70 I CA -1.074 60.266 61.300 0.067 0.000 1.162 70 I CB 1.582 39.639 38.000 0.095 0.000 1.332 70 I HN 0.491 nan 8.210 nan 0.000 0.458 71 L N 6.400 127.649 121.223 0.044 0.000 2.352 71 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 71 L C -0.218 176.671 176.870 0.032 0.000 1.109 71 L CA -0.702 54.160 54.840 0.037 0.000 0.952 71 L CB 0.409 42.482 42.059 0.024 0.000 1.314 71 L HN 0.356 nan 8.230 nan 0.000 0.427 72 V N 0.823 120.757 119.914 0.034 0.000 2.397 72 V HA 0.483 4.603 4.120 -0.000 0.000 0.262 72 V C 0.508 176.618 176.094 0.027 0.000 1.047 72 V CA -0.258 62.053 62.300 0.018 0.000 1.003 72 V CB 0.132 31.950 31.823 -0.009 0.000 1.037 72 V HN 0.708 nan 8.190 nan 0.000 0.480 73 S N 3.723 119.445 115.700 0.036 0.000 2.538 73 S HA 0.777 5.247 4.470 -0.000 0.000 0.288 73 S C -0.875 173.777 174.600 0.086 0.000 1.108 73 S CA -1.090 57.140 58.200 0.050 0.000 0.971 73 S CB 2.156 65.382 63.200 0.044 0.000 1.041 73 S HN 0.768 nan 8.310 nan 0.000 0.483 74 K N 1.268 121.740 120.400 0.120 0.000 2.318 74 K HA 0.697 5.017 4.320 -0.000 0.000 0.249 74 K C -1.820 174.964 176.600 0.305 0.000 0.942 74 K CA -0.722 55.689 56.287 0.207 0.000 0.808 74 K CB 1.979 34.623 32.500 0.239 0.000 1.189 74 K HN 0.630 nan 8.250 nan 0.000 0.428 75 F N 2.030 122.086 119.950 0.176 0.000 2.787 75 F HA 0.307 4.834 4.527 -0.000 0.000 0.340 75 F C -1.453 174.449 175.800 0.170 0.000 1.232 75 F CA -0.648 57.462 58.000 0.183 0.000 1.051 75 F CB 1.149 40.200 39.000 0.086 0.000 1.330 75 F HN 0.274 nan 8.300 nan 0.000 0.522 76 K N 5.188 125.569 120.400 -0.030 0.000 2.183 76 K HA 0.766 5.086 4.320 -0.000 0.000 0.274 76 K C 0.096 176.451 176.600 -0.409 0.000 1.009 76 K CA -0.661 55.548 56.287 -0.130 0.000 0.888 76 K CB 1.779 34.153 32.500 -0.209 0.000 1.078 76 K HN 0.676 nan 8.250 nan 0.000 0.459 77 A N 2.290 125.045 122.820 -0.107 0.000 2.262 77 A HA 0.103 4.423 4.320 -0.000 0.000 0.273 77 A C 0.824 178.376 177.584 -0.053 0.000 1.202 77 A CA 0.414 52.437 52.037 -0.023 0.000 0.811 77 A CB -0.041 19.113 19.000 0.256 0.000 1.159 77 A HN 0.964 nan 8.150 nan 0.000 0.505 78 K N -2.940 117.460 120.400 0.001 0.000 3.290 78 K HA -0.205 4.115 4.320 -0.000 0.000 0.309 78 K C -0.106 176.473 176.600 -0.034 0.000 1.207 78 K CA 1.887 58.170 56.287 -0.006 0.000 0.939 78 K CB -1.606 30.896 32.500 0.003 0.000 1.230 78 K HN 0.831 nan 8.250 nan 0.000 0.428 79 V N 1.549 121.418 119.914 -0.075 0.000 3.261 79 V HA 0.024 4.144 4.120 -0.000 0.000 0.330 79 V C -0.616 175.444 176.094 -0.056 0.000 1.461 79 V CA 0.536 62.796 62.300 -0.066 0.000 1.127 79 V CB 0.347 32.121 31.823 -0.082 0.000 1.044 79 V HN 0.585 nan 8.190 nan 0.000 0.499 80 Q N -0.853 118.897 119.800 -0.083 0.000 2.431 80 Q HA -0.268 4.072 4.340 -0.000 0.000 0.344 80 Q C -0.637 175.353 176.000 -0.017 0.000 1.384 80 Q CA 1.614 57.381 55.803 -0.061 0.000 0.984 80 Q CB -2.720 26.004 28.738 -0.025 0.000 1.204 80 Q HN 0.784 nan 8.270 nan 0.000 0.392 81 Y N -0.092 120.060 120.300 -0.247 0.000 2.333 81 Y HA 0.689 5.239 4.550 -0.000 0.000 0.324 81 Y C -0.851 174.918 175.900 -0.218 0.000 1.033 81 Y CA -1.232 56.752 58.100 -0.193 0.000 1.224 81 Y CB 1.288 39.648 38.460 -0.166 0.000 1.120 81 Y HN 0.264 nan 8.280 nan 0.000 0.457 82 R N 4.480 124.730 120.500 -0.417 0.000 2.673 82 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 82 R C -1.401 174.672 176.300 -0.378 0.000 0.991 82 R CA -0.937 55.021 56.100 -0.238 0.000 0.896 82 R CB 1.761 32.031 30.300 -0.050 0.000 1.201 82 R HN 0.512 nan 8.270 nan 0.000 0.457 83 R N 1.999 122.356 120.500 -0.239 0.000 2.531 83 R HA 0.263 4.603 4.340 -0.000 0.000 0.293 83 R C -1.178 175.089 176.300 -0.056 0.000 1.124 83 R CA -0.753 55.231 56.100 -0.193 0.000 0.945 83 R CB 2.075 32.228 30.300 -0.245 0.000 1.195 83 R HN 0.574 nan 8.270 nan 0.000 0.433 84 K N 2.514 122.891 120.400 -0.037 0.000 2.206 84 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 84 K C -0.938 175.662 176.600 0.001 0.000 0.967 84 K CA -0.522 55.763 56.287 -0.004 0.000 0.844 84 K CB 1.631 34.132 32.500 0.001 0.000 1.099 84 K HN 0.475 nan 8.250 nan 0.000 0.441 85 K N 2.485 122.895 120.400 0.017 0.000 2.464 85 K HA 0.425 4.745 4.320 -0.000 0.000 0.253 85 K C -1.013 175.617 176.600 0.051 0.000 0.933 85 K CA -0.892 55.413 56.287 0.030 0.000 0.801 85 K CB 1.901 34.419 32.500 0.031 0.000 1.271 85 K HN 0.776 nan 8.250 nan 0.000 0.430 86 G N 1.903 110.737 108.800 0.057 0.000 2.356 86 G HA2 0.351 4.311 3.960 -0.000 0.000 0.298 86 G HA3 0.351 4.311 3.960 -0.000 0.000 0.298 86 G C -1.372 173.603 174.900 0.124 0.000 1.145 86 G CA -0.148 44.992 45.100 0.068 0.000 0.850 86 G HN 0.761 nan 8.290 nan 0.000 0.487 87 H N 1.079 120.154 119.070 0.007 0.000 2.941 87 H HA 0.378 4.934 4.556 -0.000 0.000 0.291 87 H C -0.215 175.118 175.328 0.008 0.000 1.361 87 H CA -0.848 55.206 56.048 0.010 0.000 1.606 87 H CB 0.247 30.017 29.762 0.013 0.000 1.848 87 H HN 0.574 nan 8.280 nan 0.000 0.601 88 R N 2.324 122.673 120.500 -0.252 0.000 2.248 88 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 88 R C -0.237 175.837 176.300 -0.376 0.000 1.067 88 R CA -0.811 55.152 56.100 -0.229 0.000 0.924 88 R CB 0.592 30.826 30.300 -0.111 0.000 1.013 88 R HN 0.413 nan 8.270 nan 0.000 0.454 89 Q N 4.757 124.385 119.800 -0.287 0.000 2.304 89 Q HA 0.270 4.610 4.340 -0.000 0.000 0.260 89 Q C -2.111 173.883 176.000 -0.009 0.000 0.965 89 Q CA -1.900 53.812 55.803 -0.151 0.000 0.898 89 Q CB 1.064 29.822 28.738 0.032 0.000 1.196 89 Q HN 0.518 nan 8.270 nan 0.000 0.402 90 P HA 0.145 nan 4.420 nan 0.000 0.282 90 P C -1.686 175.772 177.300 0.262 0.000 1.249 90 P CA -0.221 62.979 63.100 0.167 0.000 0.806 90 P CB 0.290 32.047 31.700 0.094 0.000 0.984 91 Y N -1.217 119.105 120.300 0.038 0.000 2.323 91 Y HA 0.483 5.033 4.550 0.000 0.000 0.322 91 Y C -0.475 175.445 175.900 0.033 0.000 1.133 91 Y CA -1.090 57.032 58.100 0.037 0.000 1.093 91 Y CB 0.759 39.236 38.460 0.028 0.000 1.203 91 Y HN 0.396 nan 8.280 nan 0.000 0.427 92 T N 0.679 115.107 114.554 -0.210 0.000 2.869 92 T HA 0.329 4.679 4.350 -0.000 0.000 0.295 92 T C -0.446 174.035 174.700 -0.365 0.000 0.987 92 T CA -0.535 61.353 62.100 -0.354 0.000 1.109 92 T CB 1.802 70.494 68.868 -0.294 0.000 0.932 92 T HN 0.843 nan 8.240 nan 0.000 0.518 93 E N 2.227 122.186 120.200 -0.402 0.000 2.191 93 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 93 E C -0.976 175.504 176.600 -0.200 0.000 0.972 93 E CA -0.767 55.473 56.400 -0.267 0.000 0.804 93 E CB 0.840 30.394 29.700 -0.243 0.000 1.110 93 E HN 0.616 nan 8.360 nan 0.000 0.394 94 L N 5.186 126.322 121.223 -0.144 0.000 2.356 94 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 94 L C -0.646 176.170 176.870 -0.090 0.000 0.996 94 L CA -0.830 53.933 54.840 -0.128 0.000 0.822 94 L CB 1.588 43.562 42.059 -0.143 0.000 1.256 94 L HN 0.483 nan 8.230 nan 0.000 0.413 95 L N 4.583 125.757 121.223 -0.081 0.000 2.264 95 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 95 L C -0.432 176.402 176.870 -0.060 0.000 1.044 95 L CA -0.756 54.047 54.840 -0.061 0.000 0.807 95 L CB 1.128 43.157 42.059 -0.051 0.000 1.192 95 L HN 0.443 nan 8.230 nan 0.000 0.425 96 I N 5.975 126.513 120.570 -0.054 0.000 2.396 96 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 96 I C 0.810 176.903 176.117 -0.041 0.000 1.056 96 I CA 0.174 61.444 61.300 -0.050 0.000 1.365 96 I CB 1.060 39.031 38.000 -0.048 0.000 1.407 96 I HN 0.704 nan 8.210 nan 0.000 0.509 97 K N 4.103 124.481 120.400 -0.037 0.000 2.467 97 K HA 0.134 4.454 4.320 -0.000 0.000 0.231 97 K C 0.056 176.640 176.600 -0.026 0.000 1.065 97 K CA 0.239 56.507 56.287 -0.031 0.000 1.004 97 K CB -0.085 32.397 32.500 -0.029 0.000 1.309 97 K HN 0.353 nan 8.250 nan 0.000 0.462 98 E N 2.722 122.908 120.200 -0.022 0.000 2.152 98 E HA 0.019 4.369 4.350 -0.000 0.000 0.285 98 E C 1.182 177.773 176.600 -0.015 0.000 1.043 98 E CA -0.150 56.239 56.400 -0.017 0.000 0.839 98 E CB 0.568 30.260 29.700 -0.013 0.000 1.069 98 E HN 0.239 nan 8.360 nan 0.000 0.399 99 I N 3.279 123.841 120.570 -0.014 0.000 2.493 99 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 99 I C 0.731 176.848 176.117 0.001 0.000 1.160 99 I CA 0.773 62.069 61.300 -0.008 0.000 1.445 99 I CB -0.967 37.026 38.000 -0.012 0.000 1.086 99 I HN 0.504 nan 8.210 nan 0.000 0.433 100 R N 3.103 123.602 120.500 -0.002 0.000 4.240 100 R HA 0.012 4.352 4.340 -0.000 0.000 0.255 100 R C 0.515 176.818 176.300 0.006 0.000 0.494 100 R CA 0.607 56.708 56.100 0.002 0.000 0.974 100 R CB -1.506 28.794 30.300 -0.001 0.000 0.920 100 R HN 0.410 nan 8.270 nan 0.000 0.309 101 G N 0.000 108.807 108.800 0.011 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 45.109 45.100 0.014 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925