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 2hjm_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXDLV EKVKELCLEL EEENLAKAIE RFITLTHGIE KTRGEAFAKA DATA SEQUENCE SIYGFLEGIL TTLKXKYSNE KIETLLNEVK TAREETEALL R 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.071 175.328 -0.428 0.000 0.993 -5 H CA 0.000 55.822 56.048 -0.377 0.000 1.023 -5 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 -4 H N -0.957 118.126 119.070 0.023 0.000 3.080 -4 H HA 0.345 4.903 4.556 0.003 0.000 0.211 -4 H C -0.970 174.205 175.328 -0.256 0.000 1.359 -4 H CA -1.079 54.917 56.048 -0.086 0.000 1.322 -4 H CB -1.745 27.937 29.762 -0.133 0.000 2.164 -4 H HN 0.784 nan 8.280 nan 0.000 0.526 -3 H N 1.216 120.219 119.070 -0.112 0.000 2.732 -3 H HA 0.258 4.816 4.556 0.003 0.000 0.351 -3 H C 0.383 175.396 175.328 -0.525 0.000 1.090 -3 H CA 0.501 56.374 56.048 -0.292 0.000 1.431 -3 H CB 0.523 30.172 29.762 -0.188 0.000 1.447 -3 H HN 0.495 nan 8.280 nan 0.000 0.582 -2 H N 2.437 121.295 119.070 -0.354 0.000 2.483 -2 H HA 0.339 4.897 4.556 0.004 0.000 0.338 -2 H C 0.150 175.065 175.328 -0.687 0.000 1.152 -2 H CA -0.248 55.586 56.048 -0.356 0.000 1.264 -2 H CB 1.009 30.664 29.762 -0.178 0.000 1.510 -2 H HN 0.679 nan 8.280 nan 0.000 0.530 -1 H N -1.018 118.175 119.070 0.205 0.000 2.928 -1 H HA 0.338 4.896 4.556 0.003 0.000 0.371 -1 H C 0.882 176.326 175.328 0.193 0.000 1.186 -1 H CA 0.364 56.507 56.048 0.159 0.000 1.134 -1 H CB 0.966 30.810 29.762 0.137 0.000 1.824 -1 H HN 1.074 nan 8.280 nan 0.000 0.554 3 L N 1.411 122.647 121.223 0.022 0.000 2.046 3 L HA 0.070 4.411 4.340 0.003 0.000 0.208 3 L C 2.047 178.923 176.870 0.010 0.000 1.077 3 L CA 1.785 56.621 54.840 -0.007 0.000 0.747 3 L CB -0.679 41.401 42.059 0.035 0.000 0.896 3 L HN 0.202 nan 8.230 nan 0.000 0.432 4 V N -0.329 119.640 119.914 0.091 0.000 2.255 4 V HA -0.314 3.808 4.120 0.003 0.000 0.247 4 V C 2.667 178.778 176.094 0.029 0.000 1.051 4 V CA 1.968 64.327 62.300 0.098 0.000 1.018 4 V CB -0.629 31.274 31.823 0.133 0.000 0.641 4 V HN 0.478 nan 8.190 nan 0.000 0.445 5 E N 0.170 120.373 120.200 0.006 0.000 2.097 5 E HA -0.215 4.136 4.350 0.003 0.000 0.196 5 E C 2.225 178.780 176.600 -0.074 0.000 1.000 5 E CA 1.343 57.726 56.400 -0.028 0.000 0.804 5 E CB -0.197 29.482 29.700 -0.035 0.000 0.740 5 E HN 0.352 nan 8.360 nan 0.000 0.454 6 K N -0.099 120.220 120.400 -0.135 0.000 1.991 6 K HA -0.107 4.214 4.320 0.003 0.000 0.212 6 K C 2.229 178.768 176.600 -0.102 0.000 1.049 6 K CA 1.350 57.534 56.287 -0.173 0.000 0.932 6 K CB -0.999 31.329 32.500 -0.285 0.000 0.717 6 K HN 0.124 nan 8.250 nan 0.000 0.441 7 V N 2.335 122.203 119.914 -0.076 0.000 2.278 7 V HA -0.311 3.811 4.120 0.003 0.000 0.251 7 V C 2.406 178.464 176.094 -0.059 0.000 1.062 7 V CA 1.967 64.228 62.300 -0.065 0.000 1.038 7 V CB -0.502 31.292 31.823 -0.049 0.000 0.646 7 V HN 0.374 nan 8.190 nan 0.000 0.447 8 K N -0.228 120.150 120.400 -0.036 0.000 2.032 8 K HA -0.264 4.058 4.320 0.003 0.000 0.209 8 K C 2.245 178.818 176.600 -0.045 0.000 1.048 8 K CA 1.867 58.138 56.287 -0.026 0.000 0.927 8 K CB -0.319 32.180 32.500 -0.001 0.000 0.712 8 K HN 0.682 nan 8.250 nan 0.000 0.441 9 E N 1.464 121.631 120.200 -0.054 0.000 2.033 9 E HA -0.264 4.087 4.350 0.003 0.000 0.199 9 E C 2.149 178.705 176.600 -0.073 0.000 1.011 9 E CA 1.407 57.770 56.400 -0.060 0.000 0.815 9 E CB -0.189 29.469 29.700 -0.070 0.000 0.755 9 E HN 0.150 nan 8.360 nan 0.000 0.451 10 L N 1.215 122.387 121.223 -0.085 0.000 2.103 10 L HA -0.257 4.084 4.340 0.003 0.000 0.215 10 L C 2.475 179.271 176.870 -0.125 0.000 1.080 10 L CA 2.049 56.828 54.840 -0.102 0.000 0.764 10 L CB -0.650 41.347 42.059 -0.103 0.000 0.890 10 L HN 0.411 nan 8.230 nan 0.000 0.435 11 C N -1.065 118.169 119.300 -0.109 0.000 2.425 11 C HA -0.133 4.328 4.460 0.003 0.000 0.277 11 C C 2.659 177.584 174.990 -0.107 0.000 1.280 11 C CA 0.810 59.758 59.018 -0.117 0.000 1.744 11 C CB -1.060 26.633 27.740 -0.078 0.000 1.989 11 C HN 0.586 nan 8.230 nan 0.000 0.491 12 L N 0.954 122.129 121.223 -0.080 0.000 2.005 12 L HA -0.060 4.281 4.340 0.003 0.000 0.207 12 L C 2.962 179.785 176.870 -0.078 0.000 1.072 12 L CA 2.032 56.834 54.840 -0.064 0.000 0.744 12 L CB -1.277 40.754 42.059 -0.047 0.000 0.895 12 L HN 0.405 nan 8.230 nan 0.000 0.433 13 E N 0.505 120.652 120.200 -0.088 0.000 2.501 13 E HA -0.125 4.227 4.350 0.003 0.000 0.203 13 E C 1.768 178.291 176.600 -0.128 0.000 1.072 13 E CA 1.004 57.350 56.400 -0.091 0.000 0.885 13 E CB -0.573 29.074 29.700 -0.088 0.000 0.813 13 E HN 0.551 nan 8.360 nan 0.000 0.556 14 L N -2.530 118.588 121.223 -0.175 0.000 2.858 14 L HA 0.361 4.702 4.340 0.003 0.000 0.251 14 L C 1.950 178.714 176.870 -0.177 0.000 1.149 14 L CA 0.918 55.590 54.840 -0.280 0.000 0.955 14 L CB 0.574 42.314 42.059 -0.533 0.000 1.289 14 L HN 0.478 nan 8.230 nan 0.000 0.542 15 E N -0.320 119.823 120.200 -0.095 0.000 4.459 15 E HA -0.319 4.033 4.350 0.003 0.000 0.312 15 E C 0.638 177.219 176.600 -0.031 0.000 0.670 15 E CA 1.216 57.592 56.400 -0.039 0.000 1.781 15 E CB -1.427 28.272 29.700 -0.002 0.000 1.823 15 E HN 0.433 nan 8.360 nan 0.000 0.453 16 E N 1.067 121.233 120.200 -0.057 0.000 2.311 16 E HA 0.464 4.816 4.350 0.003 0.000 0.247 16 E C 1.309 177.893 176.600 -0.027 0.000 1.215 16 E CA 1.199 57.580 56.400 -0.031 0.000 0.957 16 E CB 0.307 29.974 29.700 -0.055 0.000 1.020 16 E HN 0.858 nan 8.360 nan 0.000 0.461 17 E N 2.251 122.447 120.200 -0.007 0.000 2.110 17 E HA -0.105 4.246 4.350 0.003 0.000 0.193 17 E C 1.953 178.561 176.600 0.013 0.000 0.950 17 E CA 0.968 57.367 56.400 -0.001 0.000 0.840 17 E CB -1.301 28.401 29.700 0.002 0.000 0.809 17 E HN 0.568 nan 8.360 nan 0.000 0.465 18 N N 0.381 119.093 118.700 0.020 0.000 2.258 18 N HA -0.039 4.703 4.740 0.003 0.000 0.187 18 N C 2.029 177.563 175.510 0.040 0.000 1.012 18 N CA 1.633 54.702 53.050 0.031 0.000 0.870 18 N CB -0.477 38.029 38.487 0.032 0.000 0.977 18 N HN 0.293 nan 8.380 nan 0.000 0.434 19 L N 0.019 121.259 121.223 0.028 0.000 2.044 19 L HA 0.270 4.612 4.340 0.003 0.000 0.205 19 L C 2.919 179.809 176.870 0.033 0.000 1.075 19 L CA 1.880 56.735 54.840 0.025 0.000 0.747 19 L CB -0.845 41.210 42.059 -0.007 0.000 0.903 19 L HN 0.429 nan 8.230 nan 0.000 0.435 20 A N -0.411 122.418 122.820 0.016 0.000 1.933 20 A HA -0.184 4.138 4.320 0.003 0.000 0.218 20 A C 2.507 180.122 177.584 0.051 0.000 1.175 20 A CA 2.289 54.339 52.037 0.022 0.000 0.628 20 A CB -0.896 18.105 19.000 0.000 0.000 0.814 20 A HN 0.420 nan 8.150 nan 0.000 0.444 21 K N -0.511 119.919 120.400 0.049 0.000 2.097 21 K HA 0.267 4.589 4.320 0.003 0.000 0.205 21 K C 2.341 178.994 176.600 0.089 0.000 1.050 21 K CA 1.721 58.043 56.287 0.057 0.000 0.938 21 K CB -1.294 31.232 32.500 0.044 0.000 0.718 21 K HN 0.845 nan 8.250 nan 0.000 0.442 22 A N 1.092 123.979 122.820 0.112 0.000 1.902 22 A HA 0.001 4.322 4.320 0.003 0.000 0.217 22 A C 2.418 180.164 177.584 0.269 0.000 1.181 22 A CA 1.499 53.641 52.037 0.175 0.000 0.623 22 A CB -0.369 18.742 19.000 0.185 0.000 0.818 22 A HN 0.499 nan 8.150 nan 0.000 0.443 23 I N -0.296 120.440 120.570 0.277 0.000 2.091 23 I HA -0.342 3.829 4.170 0.003 0.000 0.239 23 I C 2.558 178.841 176.117 0.278 0.000 1.061 23 I CA 2.052 63.581 61.300 0.381 0.000 1.317 23 I CB -0.673 37.470 38.000 0.239 0.000 1.031 23 I HN 0.453 nan 8.210 nan 0.000 0.401 24 E N 0.485 120.786 120.200 0.167 0.000 2.086 24 E HA -0.328 4.024 4.350 0.003 0.000 0.200 24 E C 2.585 179.242 176.600 0.095 0.000 1.012 24 E CA 1.993 58.461 56.400 0.112 0.000 0.812 24 E CB -0.387 29.356 29.700 0.072 0.000 0.743 24 E HN 0.531 nan 8.360 nan 0.000 0.453 25 R N 0.855 121.414 120.500 0.098 0.000 2.103 25 R HA -0.209 4.132 4.340 0.003 0.000 0.242 25 R C 1.923 178.235 176.300 0.021 0.000 1.142 25 R CA 2.000 58.134 56.100 0.056 0.000 0.960 25 R CB -1.824 28.518 30.300 0.070 0.000 0.858 25 R HN 0.264 nan 8.270 nan 0.000 0.439 26 F N 1.132 121.029 119.950 -0.089 0.000 2.084 26 F HA -0.033 4.494 4.527 0.001 0.000 0.296 26 F C 2.901 178.585 175.800 -0.193 0.000 1.111 26 F CA 2.012 59.852 58.000 -0.267 0.000 1.224 26 F CB -0.441 38.133 39.000 -0.710 0.000 0.991 26 F HN 0.282 nan 8.300 nan 0.000 0.471 27 I N -0.009 120.657 120.570 0.159 0.000 2.264 27 I HA -0.220 3.952 4.170 0.003 0.000 0.248 27 I C 2.472 178.561 176.117 -0.046 0.000 1.111 27 I CA 2.907 64.261 61.300 0.090 0.000 1.382 27 I CB -2.256 35.828 38.000 0.139 0.000 1.060 27 I HN 0.478 nan 8.210 nan 0.000 0.418 28 T N 0.158 114.684 114.554 -0.047 0.000 2.668 28 T HA 0.178 4.529 4.350 0.003 0.000 0.262 28 T C 2.161 176.788 174.700 -0.121 0.000 1.045 28 T CA 3.059 65.121 62.100 -0.062 0.000 1.152 28 T CB -1.002 67.845 68.868 -0.035 0.000 0.864 28 T HN 1.539 nan 8.240 nan 0.000 0.419 29 L N 1.483 122.600 121.223 -0.177 0.000 2.885 29 L HA 0.632 4.973 4.340 0.003 0.000 0.258 29 L C 1.848 178.545 176.870 -0.288 0.000 1.146 29 L CA 1.797 56.509 54.840 -0.214 0.000 0.922 29 L CB -2.171 39.753 42.059 -0.226 0.000 1.138 29 L HN 0.892 nan 8.230 nan 0.000 0.431 30 T N -4.859 109.535 114.554 -0.267 0.000 3.641 30 T HA 0.458 4.809 4.350 0.003 0.000 0.313 30 T C 1.149 175.774 174.700 -0.125 0.000 0.952 30 T CA 1.006 62.957 62.100 -0.249 0.000 1.004 30 T CB -0.912 67.707 68.868 -0.416 0.000 1.209 30 T HN 0.997 nan 8.240 nan 0.000 0.493 31 H N 0.053 119.066 119.070 -0.096 0.000 2.372 31 H HA 0.394 4.951 4.556 0.003 0.000 0.301 31 H C 2.665 177.965 175.328 -0.047 0.000 1.065 31 H CA 1.649 57.663 56.048 -0.056 0.000 1.364 31 H CB -0.542 29.192 29.762 -0.047 0.000 1.406 31 H HN 0.504 nan 8.280 nan 0.000 0.521 32 G N 0.598 109.364 108.800 -0.057 0.000 2.443 32 G HA2 -0.005 3.956 3.960 0.003 0.000 0.219 32 G HA3 -0.005 3.956 3.960 0.003 0.000 0.219 32 G C 2.150 177.014 174.900 -0.059 0.000 1.131 32 G CA 2.162 47.229 45.100 -0.054 0.000 0.775 32 G HN 0.984 nan 8.290 nan 0.000 0.547 33 I N 0.827 121.364 120.570 -0.056 0.000 2.143 33 I HA -0.231 3.941 4.170 0.003 0.000 0.245 33 I C 2.422 178.504 176.117 -0.058 0.000 1.068 33 I CA 2.987 64.254 61.300 -0.056 0.000 1.326 33 I CB -1.219 36.803 38.000 0.037 0.000 1.028 33 I HN 0.473 nan 8.210 nan 0.000 0.412 34 E N 0.458 120.647 120.200 -0.018 0.000 2.097 34 E HA -0.286 4.065 4.350 0.003 0.000 0.196 34 E C 2.552 179.131 176.600 -0.035 0.000 1.000 34 E CA 2.389 58.783 56.400 -0.010 0.000 0.804 34 E CB -0.244 29.454 29.700 -0.003 0.000 0.740 34 E HN 0.789 nan 8.360 nan 0.000 0.454 35 K N -0.061 120.313 120.400 -0.044 0.000 2.009 35 K HA -0.193 4.129 4.320 0.003 0.000 0.210 35 K C 2.161 178.721 176.600 -0.067 0.000 1.049 35 K CA 2.272 58.531 56.287 -0.047 0.000 0.929 35 K CB -1.768 30.705 32.500 -0.045 0.000 0.714 35 K HN 0.445 nan 8.250 nan 0.000 0.440 36 T N -1.754 112.742 114.554 -0.096 0.000 2.937 36 T HA 0.030 4.381 4.350 0.003 0.000 0.260 36 T C 1.908 176.498 174.700 -0.184 0.000 1.051 36 T CA 0.792 62.814 62.100 -0.130 0.000 1.141 36 T CB 0.126 68.906 68.868 -0.146 0.000 0.879 36 T HN 0.382 nan 8.240 nan 0.000 0.459 37 R N 1.168 121.517 120.500 -0.251 0.000 2.373 37 R HA 0.466 4.807 4.340 0.003 0.000 0.221 37 R C 1.290 177.513 176.300 -0.128 0.000 0.893 37 R CA 0.640 56.534 56.100 -0.344 0.000 1.049 37 R CB 0.633 30.353 30.300 -0.967 0.000 1.119 37 R HN 0.586 nan 8.270 nan 0.000 0.535 38 G N 1.102 109.867 108.800 -0.059 0.000 2.566 38 G HA2 -0.239 3.723 3.960 0.003 0.000 0.599 38 G HA3 -0.239 3.723 3.960 0.003 0.000 0.599 38 G C 0.246 175.182 174.900 0.059 0.000 1.292 38 G CA -0.053 45.053 45.100 0.010 0.000 0.922 38 G HN 0.122 nan 8.290 nan 0.000 0.514 39 E N -0.458 119.774 120.200 0.054 0.000 2.028 39 E HA 0.083 4.435 4.350 0.003 0.000 0.190 39 E C 2.986 179.626 176.600 0.068 0.000 0.984 39 E CA 1.629 58.059 56.400 0.051 0.000 0.800 39 E CB -0.255 29.468 29.700 0.038 0.000 0.758 39 E HN 0.959 nan 8.360 nan 0.000 0.448 40 A N 0.837 123.709 122.820 0.086 0.000 1.873 40 A HA -0.242 4.080 4.320 0.003 0.000 0.218 40 A C 2.043 179.685 177.584 0.096 0.000 1.193 40 A CA 1.641 53.729 52.037 0.086 0.000 0.629 40 A CB -1.052 18.003 19.000 0.092 0.000 0.826 40 A HN 0.477 nan 8.150 nan 0.000 0.447 41 F N 0.757 120.706 119.950 -0.001 0.000 2.095 41 F HA -0.118 4.410 4.527 0.002 0.000 0.298 41 F C 2.592 178.382 175.800 -0.016 0.000 1.104 41 F CA 1.287 59.287 58.000 -0.000 0.000 1.232 41 F CB -0.496 38.503 39.000 -0.002 0.000 0.987 41 F HN 0.261 nan 8.300 nan 0.000 0.475 42 A N 0.007 122.981 122.820 0.257 0.000 1.877 42 A HA -0.218 4.104 4.320 0.003 0.000 0.216 42 A C 2.263 179.824 177.584 -0.038 0.000 1.186 42 A CA 1.924 54.037 52.037 0.126 0.000 0.620 42 A CB -0.703 18.339 19.000 0.069 0.000 0.822 42 A HN 0.436 nan 8.150 nan 0.000 0.443 43 K N -0.462 119.863 120.400 -0.125 0.000 2.148 43 K HA -0.009 4.313 4.320 0.003 0.000 0.204 43 K C 2.194 178.577 176.600 -0.362 0.000 1.050 43 K CA 0.972 57.010 56.287 -0.416 0.000 0.942 43 K CB -0.264 32.029 32.500 -0.345 0.000 0.724 43 K HN 0.448 nan 8.250 nan 0.000 0.446 44 A N 0.793 123.535 122.820 -0.130 0.000 2.015 44 A HA -0.103 4.218 4.320 0.003 0.000 0.219 44 A C 2.070 179.619 177.584 -0.059 0.000 1.163 44 A CA 1.561 53.562 52.037 -0.060 0.000 0.646 44 A CB -0.225 18.701 19.000 -0.123 0.000 0.806 44 A HN 0.152 nan 8.150 nan 0.000 0.448 45 S N -0.082 115.570 115.700 -0.081 0.000 2.362 45 S HA 0.001 4.473 4.470 0.003 0.000 0.221 45 S C 1.811 176.517 174.600 0.177 0.000 1.032 45 S CA 1.183 59.410 58.200 0.045 0.000 0.973 45 S CB -0.437 62.811 63.200 0.080 0.000 0.849 45 S HN 0.542 nan 8.310 nan 0.000 0.465 46 I N 0.516 121.178 120.570 0.153 0.000 2.179 46 I HA -0.226 3.946 4.170 0.003 0.000 0.242 46 I C 2.138 178.383 176.117 0.214 0.000 1.088 46 I CA 1.532 62.957 61.300 0.208 0.000 1.357 46 I CB -0.510 37.550 38.000 0.100 0.000 1.051 46 I HN 0.314 nan 8.210 nan 0.000 0.409 47 Y N 0.817 121.182 120.300 0.108 0.000 2.181 47 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 47 Y C 2.756 178.671 175.900 0.025 0.000 1.146 47 Y CA 0.548 58.684 58.100 0.059 0.000 1.164 47 Y CB -0.681 37.811 38.460 0.054 0.000 0.982 47 Y HN 0.206 nan 8.280 nan 0.000 0.515 48 G N -0.145 108.771 108.800 0.193 0.000 2.442 48 G HA2 -0.327 3.635 3.960 0.003 0.000 0.219 48 G HA3 -0.327 3.635 3.960 0.003 0.000 0.219 48 G C 1.487 176.421 174.900 0.056 0.000 1.141 48 G CA 0.782 45.941 45.100 0.098 0.000 0.763 48 G HN 0.482 nan 8.290 nan 0.000 0.554 49 F N 1.059 120.925 119.950 -0.140 0.000 2.134 49 F HA -0.011 4.516 4.527 0.001 0.000 0.299 49 F C 2.424 178.091 175.800 -0.222 0.000 1.097 49 F CA 1.149 58.953 58.000 -0.326 0.000 1.264 49 F CB -0.011 38.487 39.000 -0.837 0.000 1.001 49 F HN 0.045 nan 8.300 nan 0.000 0.479 50 L N -0.050 121.056 121.223 -0.195 0.000 2.093 50 L HA -0.174 4.168 4.340 0.003 0.000 0.208 50 L C 2.439 179.188 176.870 -0.201 0.000 1.085 50 L CA 1.289 55.985 54.840 -0.239 0.000 0.755 50 L CB -0.853 41.195 42.059 -0.018 0.000 0.904 50 L HN 0.208 nan 8.230 nan 0.000 0.435 51 E N 0.465 120.599 120.200 -0.110 0.000 2.038 51 E HA -0.200 4.152 4.350 0.003 0.000 0.195 51 E C 2.187 178.713 176.600 -0.123 0.000 1.000 51 E CA 1.330 57.678 56.400 -0.087 0.000 0.803 51 E CB -0.264 29.414 29.700 -0.037 0.000 0.750 51 E HN 0.542 nan 8.360 nan 0.000 0.448 52 G N 1.383 110.092 108.800 -0.151 0.000 2.469 52 G HA2 -0.273 3.689 3.960 0.003 0.000 0.219 52 G HA3 -0.273 3.689 3.960 0.003 0.000 0.219 52 G C 1.611 176.388 174.900 -0.205 0.000 1.150 52 G CA 0.873 45.880 45.100 -0.156 0.000 0.763 52 G HN 0.155 nan 8.290 nan 0.000 0.561 53 I N 0.274 120.643 120.570 -0.336 0.000 2.113 53 I HA -0.123 4.049 4.170 0.003 0.000 0.238 53 I C 2.744 178.760 176.117 -0.169 0.000 1.070 53 I CA 0.777 61.899 61.300 -0.297 0.000 1.332 53 I CB -0.282 37.462 38.000 -0.427 0.000 1.044 53 I HN 0.110 nan 8.210 nan 0.000 0.402 54 L N 0.020 121.149 121.223 -0.156 0.000 2.189 54 L HA -0.244 4.098 4.340 0.003 0.000 0.214 54 L C 2.496 179.327 176.870 -0.065 0.000 1.097 54 L CA 1.420 56.201 54.840 -0.098 0.000 0.764 54 L CB -0.909 41.095 42.059 -0.092 0.000 0.900 54 L HN 0.327 nan 8.230 nan 0.000 0.436 55 T N -1.839 112.673 114.554 -0.070 0.000 2.851 55 T HA -0.148 4.204 4.350 0.003 0.000 0.262 55 T C 1.964 176.646 174.700 -0.031 0.000 1.043 55 T CA 1.738 63.811 62.100 -0.045 0.000 1.140 55 T CB -0.143 68.699 68.868 -0.044 0.000 0.872 55 T HN 0.499 nan 8.240 nan 0.000 0.446 56 T N 0.948 115.478 114.554 -0.039 0.000 2.995 56 T HA 0.123 4.474 4.350 0.003 0.000 0.269 56 T C 1.924 176.630 174.700 0.009 0.000 1.091 56 T CA 0.539 62.626 62.100 -0.021 0.000 1.128 56 T CB -0.436 68.416 68.868 -0.028 0.000 0.891 56 T HN 0.267 nan 8.240 nan 0.000 0.492 57 L N 0.386 121.624 121.223 0.024 0.000 2.131 57 L HA 0.225 4.567 4.340 0.003 0.000 0.206 57 L C 2.315 179.262 176.870 0.128 0.000 1.087 57 L CA 0.749 55.658 54.840 0.115 0.000 0.767 57 L CB -0.856 41.251 42.059 0.080 0.000 0.917 57 L HN 0.412 nan 8.230 nan 0.000 0.441 61 Y N -0.535 119.750 120.300 -0.025 0.000 2.654 61 Y HA 0.700 5.252 4.550 0.002 0.000 0.327 61 Y C 1.978 177.865 175.900 -0.023 0.000 1.122 61 Y CA -0.032 58.054 58.100 -0.023 0.000 1.227 61 Y CB 2.120 40.565 38.460 -0.026 0.000 1.370 61 Y HN 0.297 nan 8.280 nan 0.000 0.528 62 S N -0.823 114.970 115.700 0.155 0.000 2.604 62 S HA 0.059 4.531 4.470 0.003 0.000 0.235 62 S C 0.441 175.072 174.600 0.052 0.000 1.043 62 S CA -0.436 57.806 58.200 0.071 0.000 0.997 62 S CB -0.442 62.782 63.200 0.040 0.000 0.956 62 S HN 0.676 nan 8.310 nan 0.000 0.535 63 N N 1.787 120.524 118.700 0.062 0.000 2.142 63 N HA 0.091 4.832 4.740 0.003 0.000 0.282 63 N C 1.335 176.843 175.510 -0.002 0.000 1.342 63 N CA 0.538 53.597 53.050 0.015 0.000 0.831 63 N CB 0.453 38.930 38.487 -0.016 0.000 1.083 63 N HN 0.541 nan 8.380 nan 0.000 0.492 64 E N 3.305 123.500 120.200 -0.008 0.000 2.219 64 E HA -0.271 4.080 4.350 0.003 0.000 0.198 64 E C 2.134 178.716 176.600 -0.030 0.000 0.998 64 E CA 2.130 58.521 56.400 -0.016 0.000 0.818 64 E CB -0.958 28.733 29.700 -0.016 0.000 0.741 64 E HN 0.861 nan 8.360 nan 0.000 0.477 65 K N 0.519 120.895 120.400 -0.039 0.000 2.152 65 K HA 0.008 4.330 4.320 0.003 0.000 0.206 65 K C 2.248 178.815 176.600 -0.055 0.000 1.048 65 K CA 1.406 57.661 56.287 -0.053 0.000 0.933 65 K CB -0.792 31.672 32.500 -0.061 0.000 0.721 65 K HN 0.623 nan 8.250 nan 0.000 0.447 66 I N 0.867 121.409 120.570 -0.046 0.000 2.113 66 I HA -0.219 3.952 4.170 0.003 0.000 0.238 66 I C 3.268 179.359 176.117 -0.042 0.000 1.070 66 I CA 1.861 63.135 61.300 -0.044 0.000 1.332 66 I CB -0.658 37.329 38.000 -0.022 0.000 1.044 66 I HN 0.594 nan 8.210 nan 0.000 0.402 67 E N 0.857 121.037 120.200 -0.032 0.000 2.051 67 E HA -0.254 4.098 4.350 0.003 0.000 0.192 67 E C 2.252 178.824 176.600 -0.046 0.000 0.991 67 E CA 2.264 58.645 56.400 -0.032 0.000 0.799 67 E CB -1.850 27.838 29.700 -0.021 0.000 0.748 67 E HN 0.656 nan 8.360 nan 0.000 0.449 68 T N 0.307 114.830 114.554 -0.051 0.000 2.665 68 T HA -0.032 4.320 4.350 0.003 0.000 0.268 68 T C 2.106 176.747 174.700 -0.098 0.000 1.035 68 T CA 1.975 64.032 62.100 -0.072 0.000 1.151 68 T CB -0.358 68.467 68.868 -0.073 0.000 0.862 68 T HN 0.215 nan 8.240 nan 0.000 0.438 69 L N 0.255 121.430 121.223 -0.080 0.000 2.056 69 L HA 0.100 4.442 4.340 0.003 0.000 0.207 69 L C 2.438 179.258 176.870 -0.082 0.000 1.078 69 L CA 1.089 55.882 54.840 -0.078 0.000 0.749 69 L CB -0.716 41.304 42.059 -0.065 0.000 0.901 69 L HN 0.443 nan 8.230 nan 0.000 0.433 70 L N 0.392 121.573 121.223 -0.070 0.000 2.042 70 L HA -0.208 4.133 4.340 0.003 0.000 0.210 70 L C 2.535 179.369 176.870 -0.059 0.000 1.076 70 L CA 2.435 57.237 54.840 -0.062 0.000 0.749 70 L CB -1.686 40.344 42.059 -0.048 0.000 0.893 70 L HN 0.475 nan 8.230 nan 0.000 0.432 71 N N -0.351 118.315 118.700 -0.057 0.000 2.061 71 N HA -0.257 4.484 4.740 0.003 0.000 0.193 71 N C 1.699 177.191 175.510 -0.030 0.000 1.030 71 N CA 2.003 55.031 53.050 -0.037 0.000 0.856 71 N CB -0.862 37.602 38.487 -0.039 0.000 1.023 71 N HN 0.740 nan 8.380 nan 0.000 0.424 72 E N 0.005 120.141 120.200 -0.107 0.000 2.038 72 E HA -0.117 4.234 4.350 0.003 0.000 0.195 72 E C 2.282 178.825 176.600 -0.096 0.000 1.000 72 E CA 1.451 57.797 56.400 -0.091 0.000 0.803 72 E CB -0.380 29.190 29.700 -0.216 0.000 0.750 72 E HN 0.470 nan 8.360 nan 0.000 0.448 73 V N 1.847 121.675 119.914 -0.144 0.000 2.287 73 V HA -0.323 3.798 4.120 0.003 0.000 0.248 73 V C 2.761 178.756 176.094 -0.164 0.000 1.053 73 V CA 2.733 64.901 62.300 -0.220 0.000 1.027 73 V CB -1.047 30.698 31.823 -0.131 0.000 0.646 73 V HN 0.425 nan 8.190 nan 0.000 0.447 74 K N -0.283 120.072 120.400 -0.074 0.000 2.032 74 K HA -0.286 4.036 4.320 0.003 0.000 0.209 74 K C 2.138 178.726 176.600 -0.019 0.000 1.048 74 K CA 2.403 58.671 56.287 -0.031 0.000 0.927 74 K CB -1.706 30.785 32.500 -0.013 0.000 0.712 74 K HN 0.579 nan 8.250 nan 0.000 0.441 75 T N 0.493 115.050 114.554 0.005 0.000 2.720 75 T HA -0.037 4.315 4.350 0.003 0.000 0.268 75 T C 2.351 177.051 174.700 0.001 0.000 1.037 75 T CA 1.591 63.709 62.100 0.030 0.000 1.144 75 T CB -0.509 68.435 68.868 0.128 0.000 0.864 75 T HN 0.659 nan 8.240 nan 0.000 0.444 76 A N 1.426 124.203 122.820 -0.071 0.000 1.930 76 A HA -0.053 4.268 4.320 0.003 0.000 0.217 76 A C 2.393 179.966 177.584 -0.018 0.000 1.175 76 A CA 1.148 53.109 52.037 -0.125 0.000 0.627 76 A CB -0.437 18.222 19.000 -0.568 0.000 0.815 76 A HN 0.359 nan 8.150 nan 0.000 0.443 77 R N -0.367 120.121 120.500 -0.019 0.000 2.070 77 R HA -0.142 4.199 4.340 0.003 0.000 0.233 77 R C 2.167 178.528 176.300 0.101 0.000 1.137 77 R CA 1.732 57.914 56.100 0.137 0.000 0.945 77 R CB -0.362 29.994 30.300 0.093 0.000 0.845 77 R HN 0.681 nan 8.270 nan 0.000 0.430 78 E N 0.094 120.325 120.200 0.052 0.000 2.085 78 E HA -0.257 4.095 4.350 0.003 0.000 0.194 78 E C 1.919 178.546 176.600 0.045 0.000 0.994 78 E CA 1.440 57.864 56.400 0.040 0.000 0.801 78 E CB -0.031 29.681 29.700 0.021 0.000 0.743 78 E HN 0.213 nan 8.360 nan 0.000 0.453 79 E N 0.521 120.751 120.200 0.049 0.000 2.077 79 E HA -0.143 4.208 4.350 0.003 0.000 0.193 79 E C 1.964 178.607 176.600 0.071 0.000 0.989 79 E CA 1.819 58.247 56.400 0.048 0.000 0.800 79 E CB -0.381 29.345 29.700 0.044 0.000 0.746 79 E HN 0.073 nan 8.360 nan 0.000 0.452 80 T N 1.314 115.938 114.554 0.117 0.000 2.720 80 T HA -0.196 4.156 4.350 0.003 0.000 0.268 80 T C 1.459 176.211 174.700 0.088 0.000 1.037 80 T CA 1.721 63.900 62.100 0.131 0.000 1.144 80 T CB -0.347 68.648 68.868 0.212 0.000 0.864 80 T HN 0.574 nan 8.240 nan 0.000 0.444 81 E N 1.266 121.511 120.200 0.076 0.000 2.371 81 E HA 0.265 4.617 4.350 0.003 0.000 0.194 81 E C 0.966 177.591 176.600 0.042 0.000 1.012 81 E CA 0.077 56.508 56.400 0.053 0.000 0.860 81 E CB -0.049 29.676 29.700 0.043 0.000 0.811 81 E HN 0.411 nan 8.360 nan 0.000 0.502 82 A N 1.519 124.363 122.820 0.039 0.000 2.445 82 A HA 0.436 4.757 4.320 0.003 0.000 0.242 82 A C -0.099 177.502 177.584 0.028 0.000 1.075 82 A CA -0.197 51.857 52.037 0.028 0.000 0.777 82 A CB 0.320 19.333 19.000 0.022 0.000 1.013 82 A HN 0.278 nan 8.150 nan 0.000 0.493 83 L N 0.370 121.607 121.223 0.022 0.000 2.260 83 L HA 0.458 4.799 4.340 0.003 0.000 0.265 83 L C 0.015 176.895 176.870 0.015 0.000 1.015 83 L CA -0.717 54.136 54.840 0.021 0.000 0.826 83 L CB 1.533 43.605 42.059 0.022 0.000 1.373 83 L HN 0.630 nan 8.230 nan 0.000 0.450 84 L N 1.114 122.345 121.223 0.014 0.000 3.108 84 L HA 0.510 4.852 4.340 0.003 0.000 0.251 84 L C 0.117 176.992 176.870 0.009 0.000 1.315 84 L CA -0.081 54.764 54.840 0.010 0.000 1.048 84 L CB -0.057 42.007 42.059 0.008 0.000 1.432 84 L HN 0.754 nan 8.230 nan 0.000 0.543 85 R N 0.000 120.506 120.500 0.010 0.000 2.786 85 R HA 0.000 4.342 4.340 0.003 0.000 0.208 85 R CA 0.000 56.105 56.100 0.009 0.000 0.921 85 R CB 0.000 30.306 30.300 0.009 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535