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 2uua_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.303 177.300 0.005 0.000 0.000 16 P CA 0.000 63.103 63.100 0.005 0.000 0.000 16 P CB 0.000 31.702 31.700 0.003 0.000 0.000 17 S N 1.064 116.767 115.700 0.005 0.000 3.608 17 S HA -0.155 4.315 4.470 -0.000 0.000 0.382 17 S C 0.748 175.349 174.600 0.003 0.000 0.945 17 S CA 0.743 58.946 58.200 0.005 0.000 1.256 17 S CB -0.648 62.557 63.200 0.009 0.000 0.913 17 S HN 0.313 nan 8.310 nan 0.000 0.518 18 R N 1.396 121.896 120.500 -0.000 0.000 2.696 18 R HA 0.653 4.993 4.340 -0.000 0.000 0.218 18 R C 1.017 177.314 176.300 -0.006 0.000 1.202 18 R CA 0.239 56.338 56.100 -0.002 0.000 1.043 18 R CB -0.336 29.963 30.300 -0.002 0.000 1.292 18 R HN 0.716 nan 8.270 nan 0.000 0.521 19 K N -1.871 118.525 120.400 -0.007 0.000 2.040 19 K HA -0.169 4.151 4.320 -0.000 0.000 0.785 19 K C -1.535 175.058 176.600 -0.012 0.000 2.042 19 K CA 1.254 57.534 56.287 -0.012 0.000 1.245 19 K CB -1.599 30.890 32.500 -0.017 0.000 2.317 19 K HN 0.792 nan 8.250 nan 0.000 0.323 20 A N 0.735 123.543 122.820 -0.019 0.000 2.282 20 A HA 0.710 5.030 4.320 -0.000 0.000 0.319 20 A C -0.874 176.695 177.584 -0.026 0.000 1.121 20 A CA -0.052 51.974 52.037 -0.019 0.000 0.836 20 A CB 0.980 19.965 19.000 -0.024 0.000 1.146 20 A HN 0.404 nan 8.150 nan 0.000 0.494 21 K N 0.564 120.955 120.400 -0.015 0.000 2.172 21 K HA 0.403 4.723 4.320 -0.000 0.000 0.276 21 K C 0.979 177.553 176.600 -0.043 0.000 1.013 21 K CA -0.242 56.037 56.287 -0.013 0.000 0.913 21 K CB 1.307 33.820 32.500 0.022 0.000 1.055 21 K HN 0.329 nan 8.250 nan 0.000 0.461 22 V N 3.175 123.023 119.914 -0.110 0.000 2.453 22 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 22 V C 2.156 178.171 176.094 -0.132 0.000 1.068 22 V CA 1.924 64.062 62.300 -0.270 0.000 1.070 22 V CB -0.481 30.943 31.823 -0.666 0.000 0.664 22 V HN 0.767 nan 8.190 nan 0.000 0.461 23 K N 0.344 120.792 120.400 0.080 0.000 2.007 23 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 23 K C 2.308 179.009 176.600 0.169 0.000 1.047 23 K CA 1.362 57.802 56.287 0.256 0.000 0.937 23 K CB -0.382 32.281 32.500 0.272 0.000 0.718 23 K HN 0.363 nan 8.250 nan 0.000 0.438 24 A N 0.912 123.787 122.820 0.091 0.000 1.859 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 24 A C 1.502 179.117 177.584 0.051 0.000 1.198 24 A CA 2.163 54.236 52.037 0.060 0.000 0.629 24 A CB -1.247 17.773 19.000 0.033 0.000 0.830 24 A HN 0.454 nan 8.150 nan 0.000 0.446 25 T N 0.495 115.060 114.554 0.020 0.000 4.622 25 T HA 0.446 4.796 4.350 -0.000 0.000 0.223 25 T C -0.615 174.092 174.700 0.012 0.000 0.939 25 T CA 0.661 62.760 62.100 -0.002 0.000 1.070 25 T CB -1.097 67.745 68.868 -0.044 0.000 1.391 25 T HN 0.303 nan 8.240 nan 0.000 1.063 26 L N -0.195 121.069 121.223 0.070 0.000 3.118 26 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 26 L C -0.036 176.940 176.870 0.177 0.000 0.984 26 L CA -0.470 54.446 54.840 0.126 0.000 1.013 26 L CB 0.654 42.830 42.059 0.195 0.000 1.521 26 L HN 0.380 nan 8.230 nan 0.000 0.400 27 G N -0.563 108.369 108.800 0.221 0.000 2.938 27 G HA2 0.490 4.450 3.960 -0.000 0.000 0.258 27 G HA3 0.490 4.450 3.960 -0.000 0.000 0.258 27 G C -0.975 174.058 174.900 0.222 0.000 1.356 27 G CA -0.454 44.749 45.100 0.171 0.000 1.052 27 G HN 0.749 nan 8.290 nan 0.000 0.550 28 E N -0.598 119.651 120.200 0.082 0.000 2.414 28 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 28 E C -1.020 175.632 176.600 0.085 0.000 1.000 28 E CA -0.125 56.254 56.400 -0.036 0.000 0.914 28 E CB 0.171 29.846 29.700 -0.041 0.000 0.948 28 E HN 0.331 nan 8.360 nan 0.000 0.444 29 F N 1.338 121.299 119.950 0.018 0.000 2.678 29 F HA 0.308 4.835 4.527 -0.000 0.000 0.308 29 F C -1.204 174.592 175.800 -0.007 0.000 1.118 29 F CA -1.589 56.417 58.000 0.011 0.000 0.959 29 F CB 0.902 39.922 39.000 0.034 0.000 1.305 29 F HN 0.185 nan 8.300 nan 0.000 0.443 30 D N 2.471 122.996 120.400 0.209 0.000 2.393 30 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 30 D C 0.849 177.255 176.300 0.177 0.000 1.192 30 D CA -0.033 54.027 54.000 0.099 0.000 0.882 30 D CB 0.865 41.691 40.800 0.043 0.000 1.038 30 D HN 0.743 nan 8.370 nan 0.000 0.499 31 L N 2.979 124.291 121.223 0.149 0.000 2.349 31 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 31 L C 2.251 179.153 176.870 0.053 0.000 1.130 31 L CA 0.787 55.706 54.840 0.132 0.000 0.791 31 L CB -0.102 41.986 42.059 0.049 0.000 0.918 31 L HN 0.359 nan 8.230 nan 0.000 0.444 32 R N -0.413 120.114 120.500 0.045 0.000 2.300 32 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 32 R C 0.214 176.545 176.300 0.052 0.000 0.920 32 R CA -0.069 56.061 56.100 0.050 0.000 1.046 32 R CB 0.202 30.526 30.300 0.040 0.000 0.984 32 R HN 0.083 nan 8.270 nan 0.000 0.493 33 D N 0.458 120.857 120.400 -0.001 0.000 2.402 33 D HA -0.079 4.561 4.640 -0.000 0.000 0.235 33 D C 0.280 176.509 176.300 -0.117 0.000 1.226 33 D CA -0.394 53.531 54.000 -0.125 0.000 0.918 33 D CB 0.330 41.070 40.800 -0.101 0.000 1.043 33 D HN 0.273 nan 8.370 nan 0.000 0.506 34 Y N 1.920 122.214 120.300 -0.011 0.000 2.519 34 Y HA 0.258 4.808 4.550 -0.000 0.000 0.311 34 Y C 1.147 177.034 175.900 -0.022 0.000 1.207 34 Y CA -0.076 58.010 58.100 -0.024 0.000 1.289 34 Y CB -0.096 38.349 38.460 -0.024 0.000 1.059 34 Y HN 0.234 nan 8.280 nan 0.000 0.507 35 R N 0.249 120.626 120.500 -0.206 0.000 2.394 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.220 35 R C 0.176 176.439 176.300 -0.063 0.000 0.887 35 R CA 0.023 56.058 56.100 -0.110 0.000 1.034 35 R CB 0.127 30.301 30.300 -0.210 0.000 1.179 35 R HN 0.356 nan 8.270 nan 0.000 0.561 36 N N 1.898 120.556 118.700 -0.069 0.000 2.744 36 N HA -0.016 4.724 4.740 -0.000 0.000 0.290 36 N C 0.949 176.442 175.510 -0.029 0.000 1.206 36 N CA -0.364 52.660 53.050 -0.044 0.000 1.119 36 N CB 0.556 39.020 38.487 -0.038 0.000 1.449 36 N HN -0.088 nan 8.380 nan 0.000 0.514 37 V N 2.334 122.236 119.914 -0.020 0.000 2.324 37 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 37 V C 2.019 178.102 176.094 -0.019 0.000 1.060 37 V CA 1.578 63.870 62.300 -0.014 0.000 1.042 37 V CB -0.390 31.428 31.823 -0.009 0.000 0.650 37 V HN 0.642 nan 8.190 nan 0.000 0.450 38 E N -0.382 119.804 120.200 -0.024 0.000 2.130 38 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 38 E C 2.163 178.737 176.600 -0.044 0.000 0.998 38 E CA 1.488 57.870 56.400 -0.030 0.000 0.806 38 E CB -0.742 28.943 29.700 -0.026 0.000 0.738 38 E HN 0.504 nan 8.360 nan 0.000 0.459 39 V N 0.366 120.249 119.914 -0.052 0.000 2.492 39 V HA -0.056 4.064 4.120 -0.000 0.000 0.241 39 V C 2.231 178.328 176.094 0.006 0.000 1.041 39 V CA 0.566 62.815 62.300 -0.084 0.000 1.057 39 V CB -0.149 31.574 31.823 -0.167 0.000 0.711 39 V HN 0.143 nan 8.190 nan 0.000 0.468 40 L N 0.427 121.663 121.223 0.021 0.000 2.042 40 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 40 L C 2.598 179.544 176.870 0.127 0.000 1.076 40 L CA 2.210 57.108 54.840 0.096 0.000 0.749 40 L CB -0.884 41.181 42.059 0.010 0.000 0.893 40 L HN 0.344 nan 8.230 nan 0.000 0.432 41 K N 0.848 121.269 120.400 0.034 0.000 2.228 41 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 41 K C 2.111 178.700 176.600 -0.019 0.000 1.045 41 K CA 1.459 57.748 56.287 0.003 0.000 0.931 41 K CB -0.039 32.450 32.500 -0.019 0.000 0.727 41 K HN 0.322 nan 8.250 nan 0.000 0.458 42 R N -0.756 119.709 120.500 -0.058 0.000 2.189 42 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 42 R C 1.476 177.578 176.300 -0.331 0.000 1.074 42 R CA 0.793 56.760 56.100 -0.223 0.000 0.991 42 R CB -0.036 30.039 30.300 -0.375 0.000 0.883 42 R HN 0.196 nan 8.270 nan 0.000 0.457 43 F N 0.370 120.270 119.950 -0.083 0.000 2.797 43 F HA 0.169 4.696 4.527 0.000 0.000 0.302 43 F C 0.784 176.559 175.800 -0.042 0.000 1.130 43 F CA 0.143 58.108 58.000 -0.058 0.000 1.387 43 F CB 0.184 39.149 39.000 -0.059 0.000 1.107 43 F HN -0.172 nan 8.300 nan 0.000 0.577 44 L N -0.400 120.864 121.223 0.068 0.000 2.360 44 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 44 L C 0.941 177.812 176.870 0.002 0.000 1.057 44 L CA -0.840 54.021 54.840 0.034 0.000 0.803 44 L CB 1.326 43.395 42.059 0.015 0.000 1.207 44 L HN 0.022 nan 8.230 nan 0.000 0.445 45 S N 0.588 116.292 115.700 0.007 0.000 2.596 45 S HA 0.115 4.585 4.470 -0.000 0.000 0.262 45 S C 0.805 175.401 174.600 -0.007 0.000 1.218 45 S CA -0.505 57.693 58.200 -0.003 0.000 0.998 45 S CB 0.483 63.687 63.200 0.006 0.000 1.060 45 S HN 0.600 nan 8.310 nan 0.000 0.552 46 E N 0.744 120.940 120.200 -0.006 0.000 2.110 46 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 46 E C 0.867 177.469 176.600 0.002 0.000 0.988 46 E CA 1.287 57.684 56.400 -0.006 0.000 0.804 46 E CB -0.898 28.799 29.700 -0.005 0.000 0.745 46 E HN 0.642 nan 8.360 nan 0.000 0.458 47 T N -0.824 113.734 114.554 0.008 0.000 2.770 47 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 47 T C 1.174 175.884 174.700 0.018 0.000 0.981 47 T CA -0.028 62.082 62.100 0.016 0.000 0.955 47 T CB 1.079 69.959 68.868 0.020 0.000 1.060 47 T HN 0.232 nan 8.240 nan 0.000 0.531 48 G N 0.424 109.240 108.800 0.027 0.000 3.379 48 G HA2 0.138 4.098 3.960 -0.000 0.000 0.253 48 G HA3 0.138 4.098 3.960 -0.000 0.000 0.253 48 G C 0.217 175.129 174.900 0.020 0.000 1.262 48 G CA -0.221 44.891 45.100 0.021 0.000 0.959 48 G HN 0.393 nan 8.290 nan 0.000 0.524 49 K N 0.364 120.779 120.400 0.025 0.000 2.185 49 K HA 0.299 4.619 4.320 -0.000 0.000 0.271 49 K C 0.022 176.640 176.600 0.030 0.000 1.013 49 K CA -0.453 55.851 56.287 0.029 0.000 0.943 49 K CB 1.843 34.360 32.500 0.029 0.000 0.998 49 K HN 0.054 nan 8.250 nan 0.000 0.468 50 I N 4.380 124.969 120.570 0.033 0.000 2.505 50 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 50 I C 0.460 176.612 176.117 0.060 0.000 1.104 50 I CA -0.199 61.130 61.300 0.049 0.000 1.387 50 I CB 0.082 38.103 38.000 0.035 0.000 1.404 50 I HN 0.338 nan 8.210 nan 0.000 0.528 51 L N 8.734 130.007 121.223 0.084 0.000 2.483 51 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 51 L C -2.006 174.913 176.870 0.082 0.000 1.213 51 L CA -1.252 53.632 54.840 0.074 0.000 0.843 51 L CB -0.256 41.846 42.059 0.072 0.000 1.107 51 L HN 0.357 nan 8.230 nan 0.000 0.487 52 P HA 0.160 nan 4.420 nan 0.000 0.274 52 P C 0.145 177.485 177.300 0.067 0.000 1.246 52 P CA -0.581 62.551 63.100 0.053 0.000 0.795 52 P CB 0.565 32.287 31.700 0.036 0.000 1.006 53 R N 1.199 121.734 120.500 0.059 0.000 2.091 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 53 R C 1.959 178.294 176.300 0.057 0.000 1.136 53 R CA 1.638 57.777 56.100 0.065 0.000 0.959 53 R CB -0.664 29.665 30.300 0.048 0.000 0.856 53 R HN 0.452 nan 8.270 nan 0.000 0.437 54 R N 0.075 120.600 120.500 0.041 0.000 2.154 54 R HA -0.114 4.226 4.340 -0.000 0.000 0.248 54 R C 2.273 178.591 176.300 0.030 0.000 1.155 54 R CA 1.386 57.504 56.100 0.031 0.000 0.979 54 R CB -0.129 30.185 30.300 0.023 0.000 0.869 54 R HN 0.124 nan 8.270 nan 0.000 0.452 55 R N -1.122 119.399 120.500 0.035 0.000 2.142 55 R HA 0.078 4.418 4.340 -0.000 0.000 0.204 55 R C 2.096 178.414 176.300 0.029 0.000 1.059 55 R CA 1.515 57.628 56.100 0.021 0.000 1.055 55 R CB -0.344 29.962 30.300 0.011 0.000 0.976 55 R HN 0.404 nan 8.270 nan 0.000 0.483 56 T N -1.924 112.684 114.554 0.090 0.000 3.035 56 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 56 T C 1.472 176.283 174.700 0.184 0.000 1.109 56 T CA 0.974 63.183 62.100 0.182 0.000 1.119 56 T CB -0.139 68.959 68.868 0.384 0.000 0.900 56 T HN 0.413 nan 8.240 nan 0.000 0.503 57 G N 1.220 110.089 108.800 0.116 0.000 2.187 57 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 57 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 57 G C 0.033 175.007 174.900 0.123 0.000 1.000 57 G CA 0.630 45.790 45.100 0.100 0.000 0.718 57 G HN 0.641 nan 8.290 nan 0.000 0.519 58 L N 0.263 121.573 121.223 0.146 0.000 2.469 58 L HA 0.650 4.990 4.340 -0.000 0.000 0.253 58 L C 1.375 178.287 176.870 0.069 0.000 1.143 58 L CA -0.200 54.713 54.840 0.122 0.000 0.804 58 L CB 1.141 43.279 42.059 0.130 0.000 1.214 58 L HN 0.384 nan 8.230 nan 0.000 0.476 59 S N -0.542 115.185 115.700 0.046 0.000 2.713 59 S HA 0.502 4.972 4.470 -0.000 0.000 0.283 59 S C 0.728 175.341 174.600 0.021 0.000 1.161 59 S CA -0.174 58.042 58.200 0.027 0.000 0.999 59 S CB 1.658 64.866 63.200 0.014 0.000 1.039 59 S HN 0.670 nan 8.310 nan 0.000 0.548 60 A N 1.643 124.472 122.820 0.015 0.000 1.851 60 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 60 A C 2.131 179.718 177.584 0.005 0.000 1.195 60 A CA 2.008 54.052 52.037 0.012 0.000 0.622 60 A CB -1.237 17.768 19.000 0.009 0.000 0.831 60 A HN 0.977 nan 8.150 nan 0.000 0.444 61 K N -0.225 120.176 120.400 0.001 0.000 2.074 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 61 K C 1.945 178.539 176.600 -0.009 0.000 1.048 61 K CA 1.948 58.233 56.287 -0.004 0.000 0.926 61 K CB -0.194 32.302 32.500 -0.007 0.000 0.713 61 K HN 0.694 nan 8.250 nan 0.000 0.444 62 E N 0.079 120.275 120.200 -0.007 0.000 2.006 62 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 62 E C 2.187 178.773 176.600 -0.023 0.000 0.993 62 E CA 1.311 57.702 56.400 -0.014 0.000 0.808 62 E CB -0.149 29.550 29.700 -0.001 0.000 0.764 62 E HN 0.283 nan 8.360 nan 0.000 0.449 63 Q N 1.397 121.192 119.800 -0.008 0.000 2.156 63 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 63 Q C 2.077 178.063 176.000 -0.023 0.000 0.995 63 Q CA 2.014 57.809 55.803 -0.013 0.000 0.877 63 Q CB -0.132 28.616 28.738 0.017 0.000 0.920 63 Q HN 0.090 nan 8.270 nan 0.000 0.416 64 R N -0.475 120.017 120.500 -0.013 0.000 2.081 64 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 64 R C 2.204 178.492 176.300 -0.020 0.000 1.131 64 R CA 1.709 57.802 56.100 -0.012 0.000 0.960 64 R CB -0.289 30.007 30.300 -0.006 0.000 0.856 64 R HN 0.418 nan 8.270 nan 0.000 0.436 65 I N 0.689 121.245 120.570 -0.024 0.000 2.252 65 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 65 I C 2.295 178.388 176.117 -0.040 0.000 1.102 65 I CA 0.571 61.856 61.300 -0.023 0.000 1.385 65 I CB -0.310 37.679 38.000 -0.019 0.000 1.064 65 I HN 0.257 nan 8.210 nan 0.000 0.414 66 L N 1.651 122.829 121.223 -0.076 0.000 1.955 66 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 66 L C 2.666 179.481 176.870 -0.091 0.000 1.072 66 L CA 2.386 57.144 54.840 -0.136 0.000 0.755 66 L CB -1.057 40.852 42.059 -0.251 0.000 0.888 66 L HN 0.204 nan 8.230 nan 0.000 0.432 67 A N -0.664 122.118 122.820 -0.064 0.000 1.915 67 A HA -0.377 3.943 4.320 -0.000 0.000 0.220 67 A C 2.378 179.942 177.584 -0.034 0.000 1.198 67 A CA 2.586 54.601 52.037 -0.038 0.000 0.647 67 A CB -0.847 18.141 19.000 -0.019 0.000 0.825 67 A HN 0.532 nan 8.150 nan 0.000 0.456 68 K N -0.561 119.823 120.400 -0.027 0.000 1.991 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 68 K C 2.327 178.914 176.600 -0.021 0.000 1.049 68 K CA 2.413 58.687 56.287 -0.021 0.000 0.932 68 K CB -0.794 31.698 32.500 -0.013 0.000 0.717 68 K HN 0.688 nan 8.250 nan 0.000 0.441 69 T N -0.592 113.958 114.554 -0.007 0.000 2.684 69 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 69 T C 2.028 176.733 174.700 0.008 0.000 1.036 69 T CA 1.644 63.764 62.100 0.032 0.000 1.148 69 T CB -0.659 68.239 68.868 0.049 0.000 0.863 69 T HN 0.175 nan 8.240 nan 0.000 0.436 70 I N 1.602 122.151 120.570 -0.035 0.000 2.087 70 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 70 I C 2.896 178.958 176.117 -0.091 0.000 1.054 70 I CA 1.902 63.168 61.300 -0.057 0.000 1.311 70 I CB -0.389 37.573 38.000 -0.064 0.000 1.024 70 I HN 0.282 nan 8.210 nan 0.000 0.402 71 K N 0.278 120.628 120.400 -0.082 0.000 2.113 71 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 71 K C 2.217 178.759 176.600 -0.098 0.000 1.047 71 K CA 1.488 57.718 56.287 -0.095 0.000 0.928 71 K CB -0.223 32.254 32.500 -0.039 0.000 0.716 71 K HN 0.334 nan 8.250 nan 0.000 0.446 72 R N 0.260 120.710 120.500 -0.082 0.000 2.073 72 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 72 R C 2.471 178.719 176.300 -0.086 0.000 1.134 72 R CA 1.274 57.304 56.100 -0.117 0.000 0.952 72 R CB -0.412 29.773 30.300 -0.192 0.000 0.850 72 R HN 0.201 nan 8.270 nan 0.000 0.433 73 A N 1.396 124.197 122.820 -0.031 0.000 1.883 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 73 A C 2.113 179.643 177.584 -0.090 0.000 1.186 73 A CA 1.465 53.500 52.037 -0.003 0.000 0.624 73 A CB -0.479 18.523 19.000 0.002 0.000 0.822 73 A HN 0.237 nan 8.150 nan 0.000 0.444 74 R N -0.567 119.792 120.500 -0.235 0.000 2.096 74 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 74 R C 1.998 178.177 176.300 -0.202 0.000 1.139 74 R CA 1.882 57.676 56.100 -0.510 0.000 0.952 74 R CB -0.592 29.009 30.300 -1.165 0.000 0.854 74 R HN 0.621 nan 8.270 nan 0.000 0.436 75 I N 0.744 121.295 120.570 -0.031 0.000 2.361 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 75 I C 2.088 178.258 176.117 0.088 0.000 1.133 75 I CA 1.075 62.463 61.300 0.146 0.000 1.413 75 I CB -0.210 37.844 38.000 0.089 0.000 1.073 75 I HN 0.183 nan 8.210 nan 0.000 0.424 76 L N 0.266 121.509 121.223 0.033 0.000 2.291 76 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 76 L C 1.831 178.735 176.870 0.058 0.000 1.120 76 L CA 1.113 55.980 54.840 0.044 0.000 0.799 76 L CB -0.455 41.639 42.059 0.057 0.000 0.925 76 L HN 0.564 nan 8.230 nan 0.000 0.446 77 G N -0.897 107.940 108.800 0.061 0.000 2.218 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 77 G C 0.882 175.805 174.900 0.038 0.000 0.994 77 G CA 0.240 45.383 45.100 0.071 0.000 0.637 77 G HN 0.226 nan 8.290 nan 0.000 0.505 78 L N -0.304 120.932 121.223 0.022 0.000 2.083 78 L HA 0.265 4.605 4.340 -0.000 0.000 0.209 78 L C 1.492 178.354 176.870 -0.013 0.000 1.083 78 L CA 1.067 55.914 54.840 0.012 0.000 0.752 78 L CB -0.199 41.876 42.059 0.025 0.000 0.899 78 L HN 0.255 nan 8.230 nan 0.000 0.433 79 L N -0.605 120.586 121.223 -0.053 0.000 2.341 79 L HA 0.447 4.787 4.340 -0.000 0.000 0.267 79 L C -2.310 174.475 176.870 -0.141 0.000 1.009 79 L CA -1.973 52.815 54.840 -0.086 0.000 0.819 79 L CB 2.400 44.394 42.059 -0.108 0.000 1.323 79 L HN -0.237 nan 8.230 nan 0.000 0.425 80 P HA 0.167 nan 4.420 nan 0.000 0.276 80 P C -0.171 177.042 177.300 -0.145 0.000 1.244 80 P CA -0.181 62.895 63.100 -0.040 0.000 0.801 80 P CB 0.947 32.660 31.700 0.021 0.000 1.006 81 F N -0.771 119.185 119.950 0.010 0.000 2.505 81 F HA 0.186 4.713 4.527 -0.000 0.000 0.289 81 F C 1.490 177.296 175.800 0.010 0.000 1.101 81 F CA 0.866 58.871 58.000 0.009 0.000 1.446 81 F CB 0.313 39.316 39.000 0.006 0.000 1.123 81 F HN 0.269 nan 8.300 nan 0.000 0.564 82 T N -0.156 114.515 114.554 0.195 0.000 3.225 82 T HA 0.284 4.634 4.350 -0.000 0.000 0.356 82 T C -1.462 173.284 174.700 0.076 0.000 1.460 82 T CA -0.729 61.437 62.100 0.109 0.000 1.126 82 T CB 1.123 70.051 68.868 0.099 0.000 1.321 82 T HN -0.183 nan 8.240 nan 0.000 0.478 83 E N 2.329 122.559 120.200 0.049 0.000 2.281 83 E HA 0.472 4.822 4.350 -0.000 0.000 0.262 83 E C -0.587 176.029 176.600 0.027 0.000 0.933 83 E CA -0.901 55.520 56.400 0.036 0.000 0.809 83 E CB 1.743 31.458 29.700 0.025 0.000 1.242 83 E HN 0.576 nan 8.360 nan 0.000 0.418 84 K N 1.028 121.441 120.400 0.021 0.000 2.276 84 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 84 K C 0.057 176.665 176.600 0.012 0.000 1.044 84 K CA -0.699 55.598 56.287 0.016 0.000 0.944 84 K CB 0.634 33.142 32.500 0.014 0.000 1.012 84 K HN 0.171 nan 8.250 nan 0.000 0.472 85 L N 4.072 125.301 121.223 0.011 0.000 2.410 85 L HA 0.063 4.403 4.340 -0.000 0.000 0.273 85 L C -0.691 176.182 176.870 0.005 0.000 1.144 85 L CA 0.083 54.928 54.840 0.008 0.000 0.863 85 L CB 0.653 42.717 42.059 0.007 0.000 1.140 85 L HN 0.340 nan 8.230 nan 0.000 0.463 86 V N 6.443 126.359 119.914 0.004 0.000 2.716 86 V HA 0.659 4.779 4.120 -0.000 0.000 0.304 86 V C 0.637 176.732 176.094 0.001 0.000 1.053 86 V CA -0.492 61.809 62.300 0.002 0.000 0.984 86 V CB 1.249 33.072 31.823 0.001 0.000 1.021 86 V HN 1.026 nan 8.190 nan 0.000 0.467 87 R N 1.362 121.862 120.500 0.001 0.000 4.143 87 R HA -0.139 4.201 4.340 -0.000 0.000 0.287 87 R C -0.291 176.009 176.300 0.001 0.000 0.241 87 R CA 0.741 56.842 56.100 0.000 0.000 0.978 87 R CB -0.704 29.596 30.300 -0.001 0.000 1.123 87 R HN 0.871 nan 8.270 nan 0.000 0.499 88 K N 0.000 120.400 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543