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 3fac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHCGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFC RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPWT 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 2.684 123.076 120.400 -0.013 0.000 2.249 2 K HA 0.732 5.052 4.320 -0.000 0.000 0.280 2 K C -0.405 176.182 176.600 -0.021 0.000 1.033 2 K CA -0.086 56.186 56.287 -0.025 0.000 0.946 2 K CB 1.189 33.677 32.500 -0.020 0.000 1.005 2 K HN 0.773 nan 8.250 nan 0.000 0.469 3 G N 1.586 110.362 108.800 -0.041 0.000 2.566 3 G HA2 0.534 4.494 3.960 -0.000 0.000 0.311 3 G HA3 0.534 4.494 3.960 -0.000 0.000 0.311 3 G C -1.207 173.672 174.900 -0.035 0.000 1.322 3 G CA -0.618 44.461 45.100 -0.037 0.000 0.969 3 G HN 0.643 nan 8.290 nan 0.000 0.490 4 T N -1.466 113.080 114.554 -0.012 0.000 2.956 4 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 4 T C 0.543 175.258 174.700 0.025 0.000 1.151 4 T CA -0.592 61.507 62.100 -0.003 0.000 1.024 4 T CB 0.480 69.343 68.868 -0.009 0.000 1.140 4 T HN 1.328 nan 8.240 nan 0.000 0.473 5 C N 1.867 121.191 119.300 0.041 0.000 2.640 5 C HA 0.532 4.992 4.460 -0.000 0.000 0.330 5 C C 1.993 177.042 174.990 0.099 0.000 1.416 5 C CA 0.047 59.117 59.018 0.087 0.000 2.396 5 C CB -0.697 27.108 27.740 0.108 0.000 2.330 5 C HN 1.126 nan 8.230 nan 0.000 0.704 6 H N 0.337 119.432 119.070 0.042 0.000 2.299 6 H HA -0.081 4.474 4.556 -0.000 0.000 0.302 6 H C 2.271 177.617 175.328 0.030 0.000 1.078 6 H CA 2.916 58.983 56.048 0.032 0.000 1.323 6 H CB -0.643 29.140 29.762 0.034 0.000 1.381 6 H HN 0.913 nan 8.280 nan 0.000 0.498 7 C N -0.664 118.649 119.300 0.022 0.000 2.398 7 C HA 0.063 4.522 4.460 -0.000 0.000 0.282 7 C C 2.404 177.353 174.990 -0.068 0.000 1.275 7 C CA 0.794 59.794 59.018 -0.030 0.000 1.797 7 C CB -1.360 26.408 27.740 0.047 0.000 1.991 7 C HN 0.889 nan 8.230 nan 0.000 0.505 8 G N -0.037 108.737 108.800 -0.045 0.000 2.176 8 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.253 8 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.253 8 G C 1.094 175.983 174.900 -0.018 0.000 0.979 8 G CA 0.817 45.892 45.100 -0.042 0.000 0.641 8 G HN 1.353 nan 8.290 nan 0.000 0.530 9 A N -0.809 122.011 122.820 0.001 0.000 1.969 9 A HA 0.478 4.798 4.320 -0.000 0.000 0.218 9 A C 1.302 178.889 177.584 0.004 0.000 1.169 9 A CA 1.915 53.956 52.037 0.007 0.000 0.635 9 A CB 0.047 19.062 19.000 0.025 0.000 0.810 9 A HN 1.176 nan 8.150 nan 0.000 0.445 10 V N 0.136 120.058 119.914 0.012 0.000 2.483 10 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 10 V C -0.356 175.727 176.094 -0.018 0.000 1.035 10 V CA -0.691 61.609 62.300 0.001 0.000 0.896 10 V CB 1.462 33.302 31.823 0.029 0.000 0.986 10 V HN 0.482 nan 8.190 nan 0.000 0.447 11 E N 4.268 124.442 120.200 -0.044 0.000 2.263 11 E HA 0.630 4.979 4.350 -0.000 0.000 0.268 11 E C -1.199 175.342 176.600 -0.099 0.000 0.884 11 E CA -0.636 55.729 56.400 -0.059 0.000 0.766 11 E CB 1.994 31.664 29.700 -0.050 0.000 1.196 11 E HN 0.786 nan 8.360 nan 0.000 0.416 12 I N 0.020 120.517 120.570 -0.122 0.000 2.982 12 I HA 0.646 4.816 4.170 -0.000 0.000 0.312 12 I C -0.473 175.558 176.117 -0.144 0.000 1.041 12 I CA -0.798 60.391 61.300 -0.184 0.000 1.053 12 I CB 2.041 39.868 38.000 -0.289 0.000 1.248 12 I HN 0.334 nan 8.210 nan 0.000 0.471 13 E N 2.820 122.925 120.200 -0.159 0.000 2.325 13 E HA 0.448 4.798 4.350 -0.000 0.000 0.248 13 E C -1.961 174.563 176.600 -0.128 0.000 0.912 13 E CA -0.331 56.000 56.400 -0.114 0.000 0.782 13 E CB 2.199 31.843 29.700 -0.093 0.000 1.264 13 E HN 0.584 nan 8.360 nan 0.000 0.417 14 V N 3.375 123.221 119.914 -0.113 0.000 2.823 14 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 14 V C -1.204 174.845 176.094 -0.076 0.000 1.072 14 V CA -0.581 61.654 62.300 -0.108 0.000 0.937 14 V CB 2.066 33.805 31.823 -0.140 0.000 1.013 14 V HN 0.435 nan 8.190 nan 0.000 0.430 15 E N 5.669 125.831 120.200 -0.063 0.000 2.129 15 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 15 E C -0.825 175.732 176.600 -0.071 0.000 0.900 15 E CA -0.371 55.992 56.400 -0.061 0.000 0.755 15 E CB 1.864 31.538 29.700 -0.044 0.000 1.117 15 E HN 0.630 nan 8.360 nan 0.000 0.410 16 L N 3.601 124.755 121.223 -0.115 0.000 2.416 16 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 16 L C 1.815 178.620 176.870 -0.107 0.000 1.161 16 L CA -0.349 54.404 54.840 -0.144 0.000 0.845 16 L CB 0.251 42.134 42.059 -0.293 0.000 1.119 16 L HN 0.454 nan 8.230 nan 0.000 0.464 17 L N 3.556 124.735 121.223 -0.074 0.000 1.970 17 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 17 L C 1.150 177.984 176.870 -0.060 0.000 1.071 17 L CA 2.033 56.844 54.840 -0.050 0.000 0.751 17 L CB -0.355 41.688 42.059 -0.027 0.000 0.889 17 L HN 0.792 nan 8.230 nan 0.000 0.432 18 N N -0.192 118.465 118.700 -0.073 0.000 2.679 18 N HA 0.368 5.107 4.740 -0.000 0.000 0.302 18 N C 0.222 175.670 175.510 -0.103 0.000 1.941 18 N CA 0.526 53.538 53.050 -0.064 0.000 0.875 18 N CB 0.279 38.748 38.487 -0.029 0.000 1.278 18 N HN 0.654 nan 8.380 nan 0.000 0.490 19 G N 0.696 109.382 108.800 -0.191 0.000 2.582 19 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.300 19 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.300 19 G C 0.390 175.022 174.900 -0.447 0.000 1.300 19 G CA 0.703 45.591 45.100 -0.354 0.000 0.959 19 G HN 0.332 nan 8.290 nan 0.000 0.548 20 F N 1.694 121.651 119.950 0.010 0.000 2.727 20 F HA 0.473 5.000 4.527 -0.000 0.000 0.302 20 F C 2.691 178.497 175.800 0.010 0.000 1.097 20 F CA 0.988 58.995 58.000 0.010 0.000 1.330 20 F CB -0.273 38.730 39.000 0.005 0.000 1.084 20 F HN 0.585 nan 8.300 nan 0.000 0.578 21 A N 0.913 123.812 122.820 0.132 0.000 1.997 21 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 21 A C 1.241 178.867 177.584 0.071 0.000 1.172 21 A CA 2.367 54.457 52.037 0.089 0.000 0.645 21 A CB -0.964 18.067 19.000 0.052 0.000 0.813 21 A HN 0.489 nan 8.150 nan 0.000 0.454 22 D N -1.568 118.868 120.400 0.060 0.000 2.670 22 D HA 0.487 5.126 4.640 -0.000 0.000 0.255 22 D C 0.125 176.463 176.300 0.063 0.000 1.286 22 D CA 0.209 54.240 54.000 0.053 0.000 0.830 22 D CB -0.201 40.623 40.800 0.039 0.000 1.065 22 D HN 0.343 nan 8.370 nan 0.000 0.486 23 A N 1.049 123.920 122.820 0.086 0.000 2.476 23 A HA 0.373 4.692 4.320 -0.000 0.000 0.275 23 A C 0.527 178.131 177.584 0.032 0.000 1.133 23 A CA -0.235 51.855 52.037 0.087 0.000 0.797 23 A CB 0.106 19.187 19.000 0.135 0.000 1.081 23 A HN 0.289 nan 8.150 nan 0.000 0.510 24 R N 1.433 121.948 120.500 0.025 0.000 3.107 24 R HA 0.780 5.120 4.340 -0.000 0.000 0.220 24 R C -0.460 175.779 176.300 -0.101 0.000 1.602 24 R CA -0.914 55.171 56.100 -0.025 0.000 1.005 24 R CB 0.930 31.249 30.300 0.032 0.000 2.057 24 R HN 0.647 nan 8.270 nan 0.000 0.531 25 R N 0.229 120.650 120.500 -0.132 0.000 2.912 25 R HA 0.146 4.486 4.340 -0.000 0.000 0.278 25 R C -1.341 174.970 176.300 0.019 0.000 1.533 25 R CA -0.296 55.667 56.100 -0.229 0.000 1.061 25 R CB 1.453 31.259 30.300 -0.823 0.000 1.313 25 R HN 0.615 nan 8.270 nan 0.000 0.443 26 C N 3.166 122.516 119.300 0.083 0.000 2.611 26 C HA 0.071 4.531 4.460 -0.000 0.000 0.416 26 C C 1.262 176.395 174.990 0.239 0.000 1.366 26 C CA 0.212 59.327 59.018 0.162 0.000 1.761 26 C CB -0.002 27.816 27.740 0.129 0.000 2.619 26 C HN 0.902 nan 8.230 nan 0.000 0.606 27 D N 4.388 124.960 120.400 0.286 0.000 2.501 27 D HA 0.076 4.715 4.640 -0.000 0.000 0.226 27 D C 0.860 177.236 176.300 0.126 0.000 1.198 27 D CA -0.168 53.995 54.000 0.273 0.000 0.830 27 D CB -1.009 39.924 40.800 0.222 0.000 1.014 27 D HN 0.780 nan 8.370 nan 0.000 0.496 28 C N 0.220 119.597 119.300 0.129 0.000 2.767 28 C HA 0.343 4.803 4.460 -0.000 0.000 0.353 28 C C 2.589 177.630 174.990 0.085 0.000 1.376 28 C CA 0.129 59.218 59.018 0.118 0.000 2.284 28 C CB 0.326 28.174 27.740 0.179 0.000 2.535 28 C HN 0.328 nan 8.230 nan 0.000 0.745 29 S N 0.536 116.280 115.700 0.074 0.000 2.402 29 S HA -0.255 4.214 4.470 -0.000 0.000 0.233 29 S C 1.364 175.973 174.600 0.014 0.000 1.030 29 S CA 1.945 60.158 58.200 0.023 0.000 1.003 29 S CB -0.781 62.420 63.200 0.001 0.000 0.813 29 S HN 0.992 nan 8.310 nan 0.000 0.477 30 F N 1.612 121.484 119.950 -0.130 0.000 2.188 30 F HA 0.150 4.677 4.527 -0.000 0.000 0.289 30 F C 2.487 178.190 175.800 -0.160 0.000 1.082 30 F CA 0.320 58.199 58.000 -0.203 0.000 1.282 30 F CB -0.887 37.963 39.000 -0.250 0.000 1.060 30 F HN 0.276 nan 8.300 nan 0.000 0.493 31 C N 2.232 121.421 119.300 -0.185 0.000 2.413 31 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 31 C C 2.849 177.708 174.990 -0.218 0.000 1.265 31 C CA 1.358 60.189 59.018 -0.312 0.000 1.752 31 C CB -1.667 26.032 27.740 -0.068 0.000 1.998 31 C HN 0.573 nan 8.230 nan 0.000 0.489 32 R N 1.308 121.767 120.500 -0.069 0.000 2.120 32 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 32 R C 2.059 178.307 176.300 -0.086 0.000 1.123 32 R CA 1.493 57.605 56.100 0.021 0.000 0.975 32 R CB -0.487 29.830 30.300 0.029 0.000 0.866 32 R HN 0.498 nan 8.270 nan 0.000 0.446 33 R N 0.162 120.534 120.500 -0.214 0.000 2.119 33 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 33 R C 2.400 178.493 176.300 -0.344 0.000 1.088 33 R CA 0.933 56.880 56.100 -0.256 0.000 0.984 33 R CB -0.097 30.038 30.300 -0.274 0.000 0.884 33 R HN 0.259 nan 8.270 nan 0.000 0.447 34 R N -0.489 119.697 120.500 -0.523 0.000 2.070 34 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 34 R C 1.403 177.548 176.300 -0.259 0.000 1.138 34 R CA 1.609 57.402 56.100 -0.511 0.000 0.936 34 R CB -0.177 29.678 30.300 -0.742 0.000 0.839 34 R HN 0.455 nan 8.270 nan 0.000 0.429 35 G N -0.942 107.737 108.800 -0.201 0.000 2.176 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 35 G C 0.117 174.965 174.900 -0.087 0.000 0.979 35 G CA 0.150 45.191 45.100 -0.100 0.000 0.641 35 G HN 0.659 nan 8.290 nan 0.000 0.530 36 A N -0.272 122.512 122.820 -0.059 0.000 2.313 36 A HA 0.759 5.079 4.320 -0.000 0.000 0.261 36 A C 0.371 177.968 177.584 0.021 0.000 1.090 36 A CA -0.094 51.977 52.037 0.057 0.000 0.807 36 A CB 0.460 19.650 19.000 0.316 0.000 1.055 36 A HN 0.754 nan 8.150 nan 0.000 0.492 37 I N 1.047 121.648 120.570 0.051 0.000 2.321 37 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 37 I C 0.596 176.795 176.117 0.136 0.000 0.998 37 I CA -0.077 61.237 61.300 0.023 0.000 1.227 37 I CB 1.469 39.460 38.000 -0.014 0.000 1.368 37 I HN 0.714 nan 8.210 nan 0.000 0.466 38 A N 5.330 128.247 122.820 0.161 0.000 2.288 38 A HA 0.977 5.297 4.320 -0.000 0.000 0.328 38 A C -0.652 177.032 177.584 0.167 0.000 1.123 38 A CA -0.519 51.657 52.037 0.231 0.000 0.861 38 A CB 1.543 20.762 19.000 0.364 0.000 1.272 38 A HN 0.783 nan 8.150 nan 0.000 0.490 39 A N 0.017 122.926 122.820 0.148 0.000 2.486 39 A HA 0.703 5.022 4.320 -0.000 0.000 0.300 39 A C -0.037 177.583 177.584 0.060 0.000 1.048 39 A CA -0.401 51.683 52.037 0.077 0.000 0.696 39 A CB 0.726 19.737 19.000 0.018 0.000 1.278 39 A HN 0.866 nan 8.150 nan 0.000 0.405 40 T N 1.038 115.613 114.554 0.035 0.000 2.813 40 T HA 0.618 4.967 4.350 -0.000 0.000 0.297 40 T C 0.219 174.931 174.700 0.019 0.000 1.036 40 T CA 0.747 62.869 62.100 0.036 0.000 1.044 40 T CB 1.063 69.947 68.868 0.026 0.000 0.993 40 T HN 1.900 nan 8.240 nan 0.000 0.535 41 A N 1.637 124.489 122.820 0.052 0.000 2.530 41 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 41 A C -0.394 177.243 177.584 0.090 0.000 1.059 41 A CA -0.958 51.116 52.037 0.061 0.000 0.782 41 A CB 0.978 20.023 19.000 0.075 0.000 1.301 41 A HN 0.756 nan 8.150 nan 0.000 0.394 42 R N 1.616 122.142 120.500 0.045 0.000 2.698 42 R HA 0.192 4.532 4.340 -0.000 0.000 0.266 42 R C 0.943 177.283 176.300 0.066 0.000 1.026 42 R CA -0.247 55.865 56.100 0.021 0.000 1.102 42 R CB 0.358 30.661 30.300 0.005 0.000 0.978 42 R HN 0.731 nan 8.270 nan 0.000 0.436 43 L N 1.235 122.439 121.223 -0.031 0.000 2.043 43 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 43 L C 2.056 179.000 176.870 0.124 0.000 1.075 43 L CA 1.897 56.722 54.840 -0.026 0.000 0.752 43 L CB -0.431 41.548 42.059 -0.134 0.000 0.891 43 L HN 0.758 nan 8.230 nan 0.000 0.432 44 S N -2.318 113.413 115.700 0.051 0.000 2.660 44 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 44 S C 0.884 175.504 174.600 0.033 0.000 0.963 44 S CA 0.229 58.453 58.200 0.039 0.000 0.932 44 S CB -0.145 63.062 63.200 0.012 0.000 0.775 44 S HN 0.368 nan 8.310 nan 0.000 0.531 45 D N 0.716 121.149 120.400 0.054 0.000 2.433 45 D HA 0.293 4.933 4.640 -0.000 0.000 0.211 45 D C -0.151 176.147 176.300 -0.005 0.000 1.114 45 D CA 0.012 54.024 54.000 0.019 0.000 0.837 45 D CB 0.663 41.472 40.800 0.014 0.000 0.984 45 D HN 0.389 nan 8.370 nan 0.000 0.505 46 L N 0.868 122.100 121.223 0.014 0.000 2.333 46 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 46 L C -0.870 175.898 176.870 -0.170 0.000 1.004 46 L CA -0.637 54.117 54.840 -0.143 0.000 0.820 46 L CB 1.951 43.800 42.059 -0.351 0.000 1.247 46 L HN -0.315 nan 8.230 nan 0.000 0.416 47 R N 4.003 124.377 120.500 -0.209 0.000 2.538 47 R HA 0.480 4.820 4.340 -0.000 0.000 0.292 47 R C -1.659 174.507 176.300 -0.224 0.000 1.008 47 R CA -0.664 55.328 56.100 -0.178 0.000 0.896 47 R CB 2.059 32.293 30.300 -0.109 0.000 1.187 47 R HN 0.487 nan 8.270 nan 0.000 0.440 48 V N 6.069 125.842 119.914 -0.236 0.000 2.397 48 V HA 0.011 4.131 4.120 -0.000 0.000 0.262 48 V C 1.373 177.381 176.094 -0.145 0.000 1.047 48 V CA 0.025 62.190 62.300 -0.224 0.000 1.003 48 V CB 1.045 32.727 31.823 -0.235 0.000 1.037 48 V HN 0.716 nan 8.190 nan 0.000 0.480 49 V N 5.572 125.412 119.914 -0.125 0.000 2.270 49 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 49 V C 0.946 176.997 176.094 -0.070 0.000 1.043 49 V CA 1.828 64.076 62.300 -0.087 0.000 1.014 49 V CB -0.564 31.214 31.823 -0.076 0.000 0.645 49 V HN 1.039 nan 8.190 nan 0.000 0.447 50 R N -1.961 118.498 120.500 -0.069 0.000 2.710 50 R HA 0.608 4.947 4.340 -0.000 0.000 0.270 50 R C 0.307 176.579 176.300 -0.047 0.000 1.021 50 R CA -0.077 55.992 56.100 -0.051 0.000 0.889 50 R CB 1.298 31.576 30.300 -0.038 0.000 1.243 50 R HN 0.360 nan 8.270 nan 0.000 0.464 51 G N 0.004 108.783 108.800 -0.034 0.000 2.141 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 51 G C 0.867 175.751 174.900 -0.027 0.000 0.984 51 G CA 0.334 45.421 45.100 -0.021 0.000 0.660 51 G HN 1.071 nan 8.290 nan 0.000 0.525 52 A N 0.761 123.552 122.820 -0.049 0.000 1.986 52 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 52 A C 2.161 179.728 177.584 -0.029 0.000 1.171 52 A CA 2.256 54.252 52.037 -0.068 0.000 0.640 52 A CB -0.261 18.689 19.000 -0.083 0.000 0.811 52 A HN 1.018 nan 8.150 nan 0.000 0.451 53 E N -0.385 119.809 120.200 -0.011 0.000 2.427 53 E HA -0.102 4.247 4.350 -0.000 0.000 0.196 53 E C 1.051 177.661 176.600 0.017 0.000 1.028 53 E CA 0.878 57.283 56.400 0.008 0.000 0.864 53 E CB -0.540 29.164 29.700 0.006 0.000 0.813 53 E HN 0.677 nan 8.360 nan 0.000 0.514 54 N N 0.589 119.298 118.700 0.015 0.000 2.230 54 N HA 0.116 4.856 4.740 -0.000 0.000 0.202 54 N C -0.219 175.306 175.510 0.024 0.000 1.119 54 N CA -0.124 52.940 53.050 0.024 0.000 0.851 54 N CB 0.414 38.918 38.487 0.028 0.000 0.990 54 N HN 0.140 nan 8.380 nan 0.000 0.497 55 L N 0.916 122.157 121.223 0.029 0.000 2.343 55 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 55 L C 0.015 176.889 176.870 0.007 0.000 1.056 55 L CA -0.258 54.609 54.840 0.044 0.000 0.804 55 L CB 1.820 43.947 42.059 0.113 0.000 1.203 55 L HN -0.120 nan 8.230 nan 0.000 0.440 56 T N 3.351 117.756 114.554 -0.248 0.000 2.824 56 T HA 0.456 4.805 4.350 -0.000 0.000 0.280 56 T C -0.640 173.903 174.700 -0.261 0.000 0.995 56 T CA -0.411 61.438 62.100 -0.418 0.000 1.009 56 T CB 1.703 69.916 68.868 -1.091 0.000 0.955 56 T HN 0.217 nan 8.240 nan 0.000 0.452 57 L N 3.974 125.105 121.223 -0.154 0.000 2.295 57 L HA 0.660 5.000 4.340 -0.000 0.000 0.285 57 L C -1.482 175.327 176.870 -0.102 0.000 1.035 57 L CA -0.721 53.890 54.840 -0.382 0.000 0.806 57 L CB 0.684 42.418 42.059 -0.541 0.000 1.214 57 L HN 0.666 nan 8.230 nan 0.000 0.426 58 Y N 4.045 124.215 120.300 -0.217 0.000 2.361 58 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 58 Y C -0.961 174.882 175.900 -0.095 0.000 0.965 58 Y CA -0.513 57.572 58.100 -0.024 0.000 1.091 58 Y CB 1.441 40.018 38.460 0.194 0.000 1.182 58 Y HN 0.747 nan 8.280 nan 0.000 0.450 59 Q N 5.787 125.194 119.800 -0.655 0.000 2.423 59 Q HA 0.695 5.035 4.340 -0.000 0.000 0.278 59 Q C -1.673 173.941 176.000 -0.643 0.000 1.097 59 Q CA -0.979 54.444 55.803 -0.634 0.000 0.809 59 Q CB 3.127 31.618 28.738 -0.412 0.000 1.391 59 Q HN 0.650 nan 8.270 nan 0.000 0.428 60 F N -2.008 117.594 119.950 -0.580 0.000 2.817 60 F HA 0.723 5.250 4.527 -0.000 0.000 0.317 60 F C 0.495 176.159 175.800 -0.227 0.000 1.168 60 F CA -0.086 57.671 58.000 -0.406 0.000 0.911 60 F CB 0.186 38.912 39.000 -0.457 0.000 1.337 60 F HN 0.725 nan 8.300 nan 0.000 0.464 61 G N 1.305 110.167 108.800 0.104 0.000 2.646 61 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.324 61 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.324 61 G C 1.029 175.865 174.900 -0.107 0.000 1.195 61 G CA 2.128 47.241 45.100 0.021 0.000 0.976 61 G HN 1.985 nan 8.290 nan 0.000 0.546 62 T N -1.123 113.323 114.554 -0.180 0.000 3.085 62 T HA 0.265 4.615 4.350 -0.000 0.000 0.263 62 T C 1.353 175.933 174.700 -0.199 0.000 1.127 62 T CA 1.338 63.345 62.100 -0.156 0.000 1.103 62 T CB -0.122 68.662 68.868 -0.140 0.000 0.921 62 T HN 1.185 nan 8.240 nan 0.000 0.510 63 R N -0.015 120.305 120.500 -0.301 0.000 3.863 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.313 63 R C 0.867 176.997 176.300 -0.282 0.000 1.202 63 R CA 0.940 56.853 56.100 -0.313 0.000 0.852 63 R CB -2.665 27.510 30.300 -0.208 0.000 1.292 63 R HN 0.502 nan 8.270 nan 0.000 0.519 64 T N -0.129 114.253 114.554 -0.286 0.000 2.781 64 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 64 T C 1.124 175.670 174.700 -0.256 0.000 1.039 64 T CA 0.944 62.914 62.100 -0.216 0.000 1.147 64 T CB 0.049 68.818 68.868 -0.165 0.000 0.865 64 T HN 0.525 nan 8.240 nan 0.000 0.423 65 A N 2.376 124.992 122.820 -0.340 0.000 2.462 65 A HA 0.362 4.682 4.320 -0.000 0.000 0.243 65 A C 0.037 177.241 177.584 -0.633 0.000 1.076 65 A CA -0.016 51.787 52.037 -0.391 0.000 0.773 65 A CB 0.117 18.900 19.000 -0.361 0.000 1.010 65 A HN 0.382 nan 8.150 nan 0.000 0.493 66 K N 3.108 123.211 120.400 -0.494 0.000 2.394 66 K HA 0.403 4.723 4.320 -0.000 0.000 0.260 66 K C -1.335 174.945 176.600 -0.533 0.000 0.967 66 K CA -0.594 55.362 56.287 -0.551 0.000 0.855 66 K CB 1.366 33.719 32.500 -0.245 0.000 1.101 66 K HN 0.763 nan 8.250 nan 0.000 0.433 67 H N 2.133 121.033 119.070 -0.283 0.000 2.481 67 H HA 0.288 4.844 4.556 -0.000 0.000 0.333 67 H C -0.867 174.355 175.328 -0.176 0.000 1.066 67 H CA -0.600 55.458 56.048 0.016 0.000 1.209 67 H CB 0.831 30.748 29.762 0.257 0.000 1.445 67 H HN 0.492 nan 8.280 nan 0.000 0.488 68 W N 3.797 125.304 121.300 0.344 0.000 2.689 68 W HA 0.483 5.143 4.660 -0.000 0.000 0.340 68 W C -0.588 176.148 176.519 0.361 0.000 1.060 68 W CA -0.975 56.470 57.345 0.167 0.000 1.218 68 W CB 1.131 30.521 29.460 -0.116 0.000 1.410 68 W HN 0.453 nan 8.180 nan 0.000 0.528 69 F N 0.290 120.493 119.950 0.422 0.000 2.641 69 F HA 0.545 5.072 4.527 -0.000 0.000 0.308 69 F C -0.871 175.073 175.800 0.240 0.000 1.105 69 F CA -2.193 55.998 58.000 0.319 0.000 0.964 69 F CB 0.110 39.276 39.000 0.276 0.000 1.294 69 F HN 0.435 nan 8.300 nan 0.000 0.442 70 C N 5.526 125.061 119.300 0.391 0.000 2.633 70 C HA 0.264 4.724 4.460 -0.000 0.000 0.415 70 C C 2.135 177.313 174.990 0.313 0.000 1.393 70 C CA 0.088 59.253 59.018 0.245 0.000 1.700 70 C CB -0.373 27.493 27.740 0.211 0.000 2.541 70 C HN 1.067 nan 8.230 nan 0.000 0.603 71 R N 3.398 123.987 120.500 0.148 0.000 2.237 71 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 71 R C 1.217 177.631 176.300 0.191 0.000 1.080 71 R CA 1.857 58.069 56.100 0.186 0.000 0.995 71 R CB -0.622 29.723 30.300 0.075 0.000 0.875 71 R HN 0.747 nan 8.270 nan 0.000 0.462 72 T N 0.943 115.589 114.554 0.154 0.000 2.837 72 T HA -0.052 4.298 4.350 -0.000 0.000 0.248 72 T C 2.051 176.831 174.700 0.134 0.000 1.033 72 T CA 1.168 63.342 62.100 0.123 0.000 1.150 72 T CB -0.131 68.791 68.868 0.090 0.000 0.865 72 T HN 0.619 nan 8.240 nan 0.000 0.425 73 C N 1.216 120.609 119.300 0.155 0.000 2.696 73 C HA 0.666 5.126 4.460 -0.000 0.000 0.264 73 C C 2.172 177.250 174.990 0.147 0.000 1.288 73 C CA -0.541 58.570 59.018 0.156 0.000 1.717 73 C CB -1.046 26.813 27.740 0.197 0.000 1.893 73 C HN 0.737 nan 8.230 nan 0.000 0.577 74 G N 1.375 110.300 108.800 0.208 0.000 2.168 74 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.263 74 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.263 74 G C -0.152 174.849 174.900 0.169 0.000 0.977 74 G CA 0.354 45.564 45.100 0.183 0.000 0.659 74 G HN 0.575 nan 8.290 nan 0.000 0.533 75 I N 0.924 121.623 120.570 0.216 0.000 2.471 75 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 75 I C 0.893 177.196 176.117 0.310 0.000 1.079 75 I CA -1.438 59.986 61.300 0.206 0.000 1.398 75 I CB -0.139 37.962 38.000 0.167 0.000 1.403 75 I HN 0.243 nan 8.210 nan 0.000 0.530 76 Y N 7.427 127.832 120.300 0.176 0.000 2.537 76 Y HA 0.093 4.643 4.550 -0.000 0.000 0.339 76 Y C 1.328 177.378 175.900 0.251 0.000 1.066 76 Y CA -0.145 58.102 58.100 0.245 0.000 1.357 76 Y CB 0.755 39.304 38.460 0.149 0.000 1.175 76 Y HN 0.776 nan 8.280 nan 0.000 0.525 77 T N 2.630 117.199 114.554 0.025 0.000 2.818 77 T HA 0.096 4.445 4.350 -0.000 0.000 0.246 77 T C 0.275 174.861 174.700 -0.190 0.000 1.036 77 T CA 1.238 63.305 62.100 -0.055 0.000 1.160 77 T CB -0.348 68.660 68.868 0.234 0.000 0.869 77 T HN 0.829 nan 8.240 nan 0.000 0.419 78 H N 0.502 119.562 119.070 -0.018 0.000 2.960 78 H HA 0.589 5.145 4.556 -0.000 0.000 0.323 78 H C -1.240 174.559 175.328 0.786 0.000 1.326 78 H CA -0.913 55.259 56.048 0.206 0.000 1.124 78 H CB 0.920 30.668 29.762 -0.022 0.000 1.853 78 H HN 0.733 nan 8.280 nan 0.000 0.536 79 H N -0.687 118.744 119.070 0.601 0.000 3.042 79 H HA 0.250 4.806 4.556 -0.000 0.000 0.346 79 H C -1.441 174.248 175.328 0.602 0.000 1.294 79 H CA -0.759 55.647 56.048 0.595 0.000 1.141 79 H CB 2.039 32.213 29.762 0.688 0.000 1.872 79 H HN 0.688 nan 8.280 nan 0.000 0.541 80 Q N 2.905 122.952 119.800 0.412 0.000 2.406 80 Q HA 0.260 4.600 4.340 -0.000 0.000 0.242 80 Q C -0.383 175.668 176.000 0.085 0.000 1.036 80 Q CA -0.663 55.239 55.803 0.164 0.000 0.904 80 Q CB 0.518 29.326 28.738 0.116 0.000 1.244 80 Q HN 0.481 nan 8.270 nan 0.000 0.478 81 R N 1.745 122.273 120.500 0.045 0.000 2.655 81 R HA -0.178 4.162 4.340 -0.000 0.000 0.266 81 R C 0.999 177.334 176.300 0.059 0.000 0.981 81 R CA 0.717 56.902 56.100 0.140 0.000 1.098 81 R CB 0.392 30.741 30.300 0.081 0.000 0.928 81 R HN 0.656 nan 8.270 nan 0.000 0.425 82 R N 0.940 121.481 120.500 0.068 0.000 2.265 82 R HA -0.042 4.298 4.340 -0.000 0.000 0.194 82 R C 1.690 177.988 176.300 -0.004 0.000 0.931 82 R CA 1.073 57.164 56.100 -0.014 0.000 1.032 82 R CB 0.234 30.503 30.300 -0.052 0.000 0.980 82 R HN 0.740 nan 8.270 nan 0.000 0.497 83 S N -0.408 115.309 115.700 0.030 0.000 2.406 83 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 83 S C 0.729 175.331 174.600 0.005 0.000 1.030 83 S CA 0.194 58.408 58.200 0.022 0.000 0.958 83 S CB 0.066 63.293 63.200 0.045 0.000 0.811 83 S HN 0.202 nan 8.310 nan 0.000 0.489 84 N N 1.605 120.305 118.700 -0.000 0.000 2.576 84 N HA 0.447 5.187 4.740 -0.000 0.000 0.269 84 N C -2.866 172.612 175.510 -0.054 0.000 1.058 84 N CA -1.941 51.095 53.050 -0.023 0.000 0.860 84 N CB 1.904 40.381 38.487 -0.017 0.000 1.249 84 N HN -0.054 nan 8.380 nan 0.000 0.525 85 P HA 0.007 nan 4.420 nan 0.000 0.236 85 P C 0.264 177.483 177.300 -0.135 0.000 1.172 85 P CA 0.914 63.959 63.100 -0.092 0.000 0.759 85 P CB 0.457 32.115 31.700 -0.070 0.000 0.843 86 E N -0.484 119.644 120.200 -0.121 0.000 2.501 86 E HA 0.147 4.497 4.350 -0.000 0.000 0.200 86 E C 0.223 176.721 176.600 -0.169 0.000 1.016 86 E CA 0.259 56.577 56.400 -0.138 0.000 0.921 86 E CB 0.426 30.078 29.700 -0.080 0.000 1.034 86 E HN 0.466 nan 8.360 nan 0.000 0.468 87 E N -0.403 119.681 120.200 -0.194 0.000 2.359 87 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 87 E C -1.118 175.345 176.600 -0.228 0.000 0.920 87 E CA -0.816 55.491 56.400 -0.155 0.000 0.788 87 E CB 1.788 31.457 29.700 -0.052 0.000 1.279 87 E HN -0.122 nan 8.360 nan 0.000 0.438 88 Y N -0.752 119.534 120.300 -0.022 0.000 2.499 88 Y HA 0.530 5.079 4.550 -0.000 0.000 0.347 88 Y C 0.307 176.139 175.900 -0.114 0.000 0.987 88 Y CA -0.816 57.262 58.100 -0.037 0.000 1.044 88 Y CB 2.455 40.945 38.460 0.049 0.000 1.245 88 Y HN 0.598 nan 8.280 nan 0.000 0.461 89 G N 1.772 110.489 108.800 -0.137 0.000 2.437 89 G HA2 0.559 4.519 3.960 -0.000 0.000 0.315 89 G HA3 0.559 4.519 3.960 -0.000 0.000 0.315 89 G C -1.559 173.487 174.900 0.243 0.000 1.210 89 G CA -0.499 44.561 45.100 -0.068 0.000 0.943 89 G HN 0.413 nan 8.290 nan 0.000 0.471 90 V N 2.811 122.847 119.914 0.203 0.000 2.547 90 V HA 0.310 4.430 4.120 -0.000 0.000 0.299 90 V C 0.101 176.241 176.094 0.077 0.000 1.040 90 V CA -1.367 60.998 62.300 0.108 0.000 0.913 90 V CB 1.867 33.709 31.823 0.031 0.000 0.992 90 V HN 0.719 nan 8.190 nan 0.000 0.449 91 N N 2.842 121.457 118.700 -0.142 0.000 2.399 91 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 91 N C 1.116 176.640 175.510 0.024 0.000 1.160 91 N CA 0.159 53.151 53.050 -0.097 0.000 0.946 91 N CB 1.578 39.865 38.487 -0.333 0.000 1.156 91 N HN 0.660 nan 8.380 nan 0.000 0.489 92 V N 3.072 123.049 119.914 0.104 0.000 2.469 92 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 92 V C 1.950 178.093 176.094 0.082 0.000 1.064 92 V CA 2.049 64.438 62.300 0.148 0.000 1.066 92 V CB -1.178 30.756 31.823 0.184 0.000 0.667 92 V HN 0.569 nan 8.190 nan 0.000 0.461 93 A N 1.272 124.121 122.820 0.048 0.000 2.121 93 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 93 A C 2.134 179.736 177.584 0.030 0.000 1.154 93 A CA 1.695 53.748 52.037 0.027 0.000 0.679 93 A CB -0.753 18.263 19.000 0.026 0.000 0.795 93 A HN 0.953 nan 8.150 nan 0.000 0.458 94 I N -3.172 117.413 120.570 0.025 0.000 3.226 94 I HA 0.217 4.386 4.170 -0.000 0.000 0.277 94 I C 0.113 176.244 176.117 0.023 0.000 1.243 94 I CA -0.131 61.182 61.300 0.022 0.000 1.459 94 I CB -0.201 37.798 38.000 -0.001 0.000 1.093 94 I HN -0.012 nan 8.210 nan 0.000 0.453 95 L N 3.182 124.429 121.223 0.040 0.000 2.462 95 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 95 L C 0.669 177.565 176.870 0.043 0.000 1.166 95 L CA 0.233 55.108 54.840 0.057 0.000 0.880 95 L CB 0.136 42.276 42.059 0.136 0.000 1.142 95 L HN 0.326 nan 8.230 nan 0.000 0.473 96 E N 2.930 123.148 120.200 0.031 0.000 2.480 96 E HA 0.098 4.448 4.350 -0.000 0.000 0.258 96 E C 1.098 177.710 176.600 0.021 0.000 0.984 96 E CA 0.803 57.215 56.400 0.020 0.000 0.930 96 E CB 0.328 30.035 29.700 0.012 0.000 0.936 96 E HN 0.802 nan 8.360 nan 0.000 0.466 97 G N 2.809 111.613 108.800 0.007 0.000 2.143 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 97 G C -0.127 174.754 174.900 -0.032 0.000 0.981 97 G CA 0.128 45.224 45.100 -0.006 0.000 0.665 97 G HN 0.507 nan 8.290 nan 0.000 0.528 98 V N 1.369 121.262 119.914 -0.035 0.000 2.334 98 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 98 V C -0.042 176.007 176.094 -0.075 0.000 1.016 98 V CA -1.213 61.032 62.300 -0.092 0.000 0.832 98 V CB 1.670 33.434 31.823 -0.099 0.000 0.999 98 V HN 0.353 nan 8.190 nan 0.000 0.439 99 N N 7.782 126.427 118.700 -0.090 0.000 2.457 99 N HA 0.315 5.055 4.740 -0.000 0.000 0.250 99 N C -1.248 174.211 175.510 -0.085 0.000 0.982 99 N CA -1.965 51.046 53.050 -0.065 0.000 0.941 99 N CB 2.464 40.919 38.487 -0.052 0.000 1.120 99 N HN 0.274 nan 8.380 nan 0.000 0.505 100 P HA -0.236 nan 4.420 nan 0.000 0.217 100 P C 1.252 178.512 177.300 -0.066 0.000 1.148 100 P CA 1.012 64.071 63.100 -0.068 0.000 0.834 100 P CB 0.443 32.119 31.700 -0.039 0.000 0.783 101 R N 0.683 121.152 120.500 -0.053 0.000 2.091 101 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 101 R C 1.532 177.801 176.300 -0.052 0.000 1.136 101 R CA 1.908 57.982 56.100 -0.043 0.000 0.959 101 R CB -0.731 29.549 30.300 -0.033 0.000 0.856 101 R HN 0.108 nan 8.270 nan 0.000 0.437 102 D N 0.711 121.070 120.400 -0.068 0.000 2.351 102 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 102 D C 1.691 177.940 176.300 -0.086 0.000 0.968 102 D CA 0.690 54.645 54.000 -0.075 0.000 0.899 102 D CB 0.036 40.781 40.800 -0.092 0.000 0.907 102 D HN 0.364 nan 8.370 nan 0.000 0.514 103 L N -0.062 121.104 121.223 -0.094 0.000 2.492 103 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 103 L C 1.484 178.326 176.870 -0.046 0.000 1.132 103 L CA 0.149 54.938 54.840 -0.085 0.000 0.850 103 L CB -0.463 41.541 42.059 -0.091 0.000 0.966 103 L HN 0.041 nan 8.230 nan 0.000 0.454 104 G N 1.025 109.801 108.800 -0.039 0.000 2.692 104 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.248 104 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.248 104 G C -0.095 174.795 174.900 -0.017 0.000 1.340 104 G CA -0.034 45.054 45.100 -0.021 0.000 0.896 104 G HN 0.339 nan 8.290 nan 0.000 0.570 105 E N -0.766 119.434 120.200 -0.000 0.000 2.437 105 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 105 E C 0.549 177.145 176.600 -0.007 0.000 1.030 105 E CA 0.536 56.941 56.400 0.009 0.000 0.934 105 E CB 0.789 30.509 29.700 0.035 0.000 0.943 105 E HN 1.875 nan 8.360 nan 0.000 0.444 106 V N 1.597 121.491 119.914 -0.034 0.000 2.808 106 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 106 V C -2.521 173.515 176.094 -0.097 0.000 1.099 106 V CA -2.188 60.073 62.300 -0.065 0.000 0.920 106 V CB 1.414 33.172 31.823 -0.109 0.000 1.014 106 V HN 0.664 nan 8.190 nan 0.000 0.425 107 P HA 0.222 nan 4.420 nan 0.000 0.278 107 P C -1.398 175.872 177.300 -0.050 0.000 1.270 107 P CA 0.260 63.397 63.100 0.063 0.000 0.800 107 P CB 0.268 32.018 31.700 0.082 0.000 1.142 108 W N -1.529 119.791 121.300 0.033 0.000 2.647 108 W HA 0.570 5.230 4.660 -0.000 0.000 0.328 108 W C 0.614 177.156 176.519 0.038 0.000 1.018 108 W CA -0.086 57.278 57.345 0.032 0.000 1.245 108 W CB 0.019 29.491 29.460 0.021 0.000 1.356 108 W HN 0.302 nan 8.180 nan 0.000 0.443 109 T N 0.000 114.688 114.554 0.223 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.200 62.100 0.166 0.000 1.349 109 T CB 0.000 68.946 68.868 0.130 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658