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 3h6p_1_A DATA FIRST_RESID 17 DATA SEQUENCE AFAAKAGLMR HTIGQAEQQA MSAQAFHQGE SAAAFQGAHA RFVAAAAKVN DATA SEQUENCE TLLDIAQANL 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.630 177.584 0.076 0.000 1.274 17 A CA 0.000 52.074 52.037 0.062 0.000 0.836 17 A CB 0.000 19.025 19.000 0.041 0.000 0.831 18 F N 2.707 122.658 119.950 0.002 0.000 2.095 18 F HA -0.017 4.505 4.527 -0.009 0.000 0.298 18 F C 2.296 178.098 175.800 0.004 0.000 1.104 18 F CA 3.190 61.192 58.000 0.003 0.000 1.232 18 F CB -0.012 38.990 39.000 0.003 0.000 0.987 18 F HN 0.738 nan 8.300 nan 0.000 0.475 19 A N 0.196 123.111 122.820 0.159 0.000 1.940 19 A HA -0.093 4.222 4.320 -0.008 0.000 0.219 19 A C 2.364 179.922 177.584 -0.044 0.000 1.176 19 A CA 1.746 53.824 52.037 0.067 0.000 0.631 19 A CB -1.500 17.558 19.000 0.098 0.000 0.814 19 A HN 0.512 nan 8.150 nan 0.000 0.446 20 A N -0.143 122.651 122.820 -0.043 0.000 1.898 20 A HA -0.125 4.190 4.320 -0.008 0.000 0.216 20 A C 2.111 179.634 177.584 -0.102 0.000 1.181 20 A CA 1.688 53.691 52.037 -0.057 0.000 0.620 20 A CB -0.380 18.599 19.000 -0.035 0.000 0.819 20 A HN 0.539 nan 8.150 nan 0.000 0.442 21 K N -0.198 120.104 120.400 -0.163 0.000 2.057 21 K HA -0.012 4.303 4.320 -0.008 0.000 0.206 21 K C 2.323 178.772 176.600 -0.253 0.000 1.050 21 K CA 1.020 57.185 56.287 -0.203 0.000 0.935 21 K CB -0.320 32.029 32.500 -0.251 0.000 0.715 21 K HN 0.424 nan 8.250 nan 0.000 0.439 22 A N 1.470 124.064 122.820 -0.377 0.000 1.877 22 A HA -0.116 4.198 4.320 -0.008 0.000 0.216 22 A C 2.463 179.974 177.584 -0.122 0.000 1.186 22 A CA 2.008 53.868 52.037 -0.295 0.000 0.620 22 A CB -1.379 17.443 19.000 -0.296 0.000 0.822 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 G N -0.374 108.375 108.800 -0.085 0.000 2.476 23 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.218 23 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.218 23 G C 1.582 176.478 174.900 -0.005 0.000 1.164 23 G CA 1.015 46.096 45.100 -0.032 0.000 0.768 23 G HN 0.420 nan 8.290 nan 0.000 0.560 24 L N -0.489 120.718 121.223 -0.027 0.000 2.046 24 L HA -0.083 4.252 4.340 -0.008 0.000 0.208 24 L C 2.830 179.722 176.870 0.036 0.000 1.077 24 L CA 1.989 56.836 54.840 0.013 0.000 0.747 24 L CB -0.205 41.842 42.059 -0.019 0.000 0.896 24 L HN 0.368 nan 8.230 nan 0.000 0.432 25 M N -0.086 119.502 119.600 -0.020 0.000 2.117 25 M HA -0.208 4.267 4.480 -0.008 0.000 0.262 25 M C 2.238 178.535 176.300 -0.005 0.000 1.065 25 M CA 1.771 57.058 55.300 -0.023 0.000 1.114 25 M CB -0.374 32.192 32.600 -0.056 0.000 1.361 25 M HN 0.023 nan 8.290 nan 0.000 0.408 26 R N -1.587 118.916 120.500 0.005 0.000 2.081 26 R HA -0.198 4.137 4.340 -0.008 0.000 0.235 26 R C 2.359 178.678 176.300 0.031 0.000 1.131 26 R CA 1.844 57.953 56.100 0.015 0.000 0.960 26 R CB -1.034 29.279 30.300 0.020 0.000 0.856 26 R HN 0.587 nan 8.270 nan 0.000 0.436 27 H N 0.508 119.563 119.070 -0.024 0.000 2.319 27 H HA -0.072 4.480 4.556 -0.008 0.000 0.299 27 H C 1.730 177.048 175.328 -0.017 0.000 1.092 27 H CA 2.319 58.356 56.048 -0.019 0.000 1.302 27 H CB -0.193 29.556 29.762 -0.021 0.000 1.373 27 H HN 0.008 nan 8.280 nan 0.000 0.497 28 T N 0.709 115.208 114.554 -0.091 0.000 2.788 28 T HA -0.095 4.250 4.350 -0.008 0.000 0.268 28 T C 2.229 176.854 174.700 -0.124 0.000 1.044 28 T CA 1.429 63.454 62.100 -0.125 0.000 1.139 28 T CB -0.257 68.600 68.868 -0.017 0.000 0.867 28 T HN 0.295 nan 8.240 nan 0.000 0.454 29 I N 1.215 121.736 120.570 -0.082 0.000 2.163 29 I HA -0.150 4.015 4.170 -0.008 0.000 0.243 29 I C 2.864 178.932 176.117 -0.082 0.000 1.085 29 I CA 1.406 62.669 61.300 -0.063 0.000 1.347 29 I CB -0.648 37.330 38.000 -0.037 0.000 1.044 29 I HN 0.323 nan 8.210 nan 0.000 0.408 30 G N -0.319 108.414 108.800 -0.111 0.000 2.402 30 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.216 30 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.216 30 G C 1.569 176.387 174.900 -0.136 0.000 1.162 30 G CA 0.270 45.305 45.100 -0.108 0.000 0.777 30 G HN 0.255 nan 8.290 nan 0.000 0.539 31 Q N 0.654 120.317 119.800 -0.229 0.000 2.084 31 Q HA -0.018 4.317 4.340 -0.008 0.000 0.202 31 Q C 2.982 178.920 176.000 -0.104 0.000 0.978 31 Q CA 1.473 57.160 55.803 -0.192 0.000 0.844 31 Q CB -0.859 27.713 28.738 -0.277 0.000 0.898 31 Q HN 0.434 nan 8.270 nan 0.000 0.426 32 A N 1.032 123.797 122.820 -0.091 0.000 1.902 32 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 32 A C 2.061 179.623 177.584 -0.037 0.000 1.181 32 A CA 1.737 53.742 52.037 -0.052 0.000 0.623 32 A CB -0.565 18.408 19.000 -0.044 0.000 0.818 32 A HN 0.461 nan 8.150 nan 0.000 0.443 33 E N -0.817 119.359 120.200 -0.041 0.000 2.077 33 E HA -0.236 4.109 4.350 -0.008 0.000 0.193 33 E C 2.178 178.766 176.600 -0.019 0.000 0.989 33 E CA 1.277 57.661 56.400 -0.026 0.000 0.800 33 E CB -0.092 29.592 29.700 -0.027 0.000 0.746 33 E HN 0.572 nan 8.360 nan 0.000 0.452 34 Q N 0.256 120.038 119.800 -0.030 0.000 2.079 34 Q HA -0.196 4.139 4.340 -0.008 0.000 0.200 34 Q C 2.096 178.090 176.000 -0.010 0.000 0.974 34 Q CA 1.150 56.941 55.803 -0.020 0.000 0.840 34 Q CB -0.452 28.268 28.738 -0.030 0.000 0.898 34 Q HN 0.397 nan 8.270 nan 0.000 0.430 35 Q N 0.391 120.181 119.800 -0.016 0.000 2.061 35 Q HA -0.148 4.187 4.340 -0.008 0.000 0.204 35 Q C 1.851 177.861 176.000 0.018 0.000 0.984 35 Q CA 1.840 57.640 55.803 -0.005 0.000 0.846 35 Q CB -0.085 28.646 28.738 -0.012 0.000 0.902 35 Q HN 0.294 nan 8.270 nan 0.000 0.421 36 A N 0.701 123.529 122.820 0.015 0.000 1.898 36 A HA -0.147 4.168 4.320 -0.008 0.000 0.216 36 A C 2.242 179.852 177.584 0.043 0.000 1.181 36 A CA 1.576 53.630 52.037 0.029 0.000 0.620 36 A CB -0.527 18.480 19.000 0.012 0.000 0.819 36 A HN 0.464 nan 8.150 nan 0.000 0.442 37 M N -0.935 118.683 119.600 0.030 0.000 2.086 37 M HA -0.142 4.333 4.480 -0.008 0.000 0.261 37 M C 2.568 178.901 176.300 0.055 0.000 1.067 37 M CA 1.829 57.150 55.300 0.035 0.000 1.116 37 M CB -0.377 32.235 32.600 0.019 0.000 1.348 37 M HN 0.509 nan 8.290 nan 0.000 0.407 38 S N 0.207 115.936 115.700 0.049 0.000 2.368 38 S HA -0.124 4.340 4.470 -0.008 0.000 0.225 38 S C 1.967 176.636 174.600 0.116 0.000 1.030 38 S CA 1.453 59.688 58.200 0.059 0.000 0.999 38 S CB -0.182 63.031 63.200 0.022 0.000 0.844 38 S HN 0.491 nan 8.310 nan 0.000 0.459 39 A N 0.635 123.537 122.820 0.138 0.000 1.930 39 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 39 A C 2.101 179.920 177.584 0.390 0.000 1.175 39 A CA 1.943 54.146 52.037 0.276 0.000 0.627 39 A CB -0.923 18.224 19.000 0.245 0.000 0.815 39 A HN 0.630 nan 8.150 nan 0.000 0.443 40 Q N 0.001 119.934 119.800 0.221 0.000 2.079 40 Q HA 0.020 4.355 4.340 -0.008 0.000 0.200 40 Q C 2.006 178.094 176.000 0.148 0.000 0.974 40 Q CA 2.139 58.045 55.803 0.172 0.000 0.840 40 Q CB -0.603 28.186 28.738 0.085 0.000 0.898 40 Q HN 0.513 nan 8.270 nan 0.000 0.430 41 A N -0.132 122.762 122.820 0.125 0.000 1.902 41 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 41 A C 2.005 179.651 177.584 0.102 0.000 1.181 41 A CA 1.425 53.517 52.037 0.092 0.000 0.623 41 A CB -1.076 17.972 19.000 0.080 0.000 0.818 41 A HN 0.590 nan 8.150 nan 0.000 0.443 42 F N 0.578 120.516 119.950 -0.020 0.000 2.095 42 F HA -0.208 4.314 4.527 -0.008 0.000 0.298 42 F C 2.185 177.900 175.800 -0.142 0.000 1.104 42 F CA 2.331 60.267 58.000 -0.108 0.000 1.232 42 F CB -0.720 38.163 39.000 -0.196 0.000 0.987 42 F HN 0.412 nan 8.300 nan 0.000 0.475 43 H N -0.513 118.479 119.070 -0.131 0.000 2.389 43 H HA -0.110 4.441 4.556 -0.008 0.000 0.299 43 H C 2.285 177.501 175.328 -0.187 0.000 1.081 43 H CA 1.657 57.568 56.048 -0.229 0.000 1.345 43 H CB -0.142 29.599 29.762 -0.035 0.000 1.393 43 H HN 0.293 nan 8.280 nan 0.000 0.520 44 Q N -0.206 119.590 119.800 -0.007 0.000 2.084 44 Q HA -0.089 4.245 4.340 -0.008 0.000 0.202 44 Q C 2.676 178.631 176.000 -0.075 0.000 0.978 44 Q CA 1.386 57.171 55.803 -0.030 0.000 0.844 44 Q CB -0.572 28.162 28.738 -0.007 0.000 0.898 44 Q HN 0.604 nan 8.270 nan 0.000 0.426 45 G N 1.120 109.854 108.800 -0.111 0.000 2.402 45 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.216 45 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.216 45 G C 1.371 176.170 174.900 -0.168 0.000 1.162 45 G CA 0.444 45.477 45.100 -0.112 0.000 0.777 45 G HN 0.218 nan 8.290 nan 0.000 0.539 46 E N 0.793 120.789 120.200 -0.340 0.000 2.077 46 E HA -0.114 4.230 4.350 -0.008 0.000 0.193 46 E C 2.765 179.276 176.600 -0.148 0.000 0.989 46 E CA 1.104 57.301 56.400 -0.339 0.000 0.800 46 E CB -0.591 28.729 29.700 -0.634 0.000 0.746 46 E HN 0.385 nan 8.360 nan 0.000 0.452 47 S N 0.511 116.146 115.700 -0.108 0.000 2.356 47 S HA -0.158 4.307 4.470 -0.008 0.000 0.223 47 S C 2.084 176.698 174.600 0.024 0.000 1.032 47 S CA 1.505 59.690 58.200 -0.026 0.000 1.005 47 S CB -0.110 63.074 63.200 -0.026 0.000 0.867 47 S HN 0.294 nan 8.310 nan 0.000 0.449 48 A N 1.435 124.256 122.820 0.002 0.000 1.877 48 A HA 0.189 4.504 4.320 -0.008 0.000 0.216 48 A C 2.508 180.151 177.584 0.098 0.000 1.186 48 A CA 1.960 54.028 52.037 0.051 0.000 0.620 48 A CB -1.476 17.533 19.000 0.014 0.000 0.822 48 A HN 0.808 nan 8.150 nan 0.000 0.443 49 A N -0.231 122.610 122.820 0.036 0.000 1.902 49 A HA 0.160 4.475 4.320 -0.008 0.000 0.217 49 A C 2.497 180.106 177.584 0.042 0.000 1.181 49 A CA 2.133 54.188 52.037 0.031 0.000 0.623 49 A CB -0.977 18.019 19.000 -0.007 0.000 0.818 49 A HN 1.053 nan 8.150 nan 0.000 0.443 50 A N -1.285 121.560 122.820 0.042 0.000 1.898 50 A HA -0.003 4.312 4.320 -0.008 0.000 0.216 50 A C 2.040 179.670 177.584 0.077 0.000 1.181 50 A CA 1.522 53.586 52.037 0.045 0.000 0.620 50 A CB -0.700 18.322 19.000 0.038 0.000 0.819 50 A HN 0.663 nan 8.150 nan 0.000 0.442 51 F N 0.802 120.747 119.950 -0.008 0.000 2.102 51 F HA -0.216 4.308 4.527 -0.005 0.000 0.298 51 F C 2.474 178.301 175.800 0.045 0.000 1.105 51 F CA 2.258 60.258 58.000 -0.001 0.000 1.239 51 F CB -0.424 38.560 39.000 -0.026 0.000 0.991 51 F HN 0.314 nan 8.300 nan 0.000 0.474 52 Q N -0.108 119.716 119.800 0.041 0.000 2.096 52 Q HA -0.144 4.191 4.340 -0.008 0.000 0.204 52 Q C 2.544 178.497 176.000 -0.079 0.000 0.982 52 Q CA 1.467 57.259 55.803 -0.018 0.000 0.850 52 Q CB -0.892 27.888 28.738 0.070 0.000 0.901 52 Q HN 0.602 nan 8.270 nan 0.000 0.422 53 G N 0.754 109.526 108.800 -0.046 0.000 2.421 53 G HA2 -0.265 3.689 3.960 -0.008 0.000 0.216 53 G HA3 -0.265 3.689 3.960 -0.008 0.000 0.216 53 G C 1.512 176.379 174.900 -0.056 0.000 1.171 53 G CA 0.956 46.032 45.100 -0.040 0.000 0.775 53 G HN 0.434 nan 8.290 nan 0.000 0.543 54 A N 0.052 122.822 122.820 -0.083 0.000 1.883 54 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 54 A C 2.100 179.645 177.584 -0.066 0.000 1.186 54 A CA 2.064 54.056 52.037 -0.074 0.000 0.624 54 A CB -0.980 17.961 19.000 -0.099 0.000 0.822 54 A HN 0.633 nan 8.150 nan 0.000 0.444 55 H N -0.748 118.090 119.070 -0.386 0.000 2.353 55 H HA -0.051 4.501 4.556 -0.007 0.000 0.300 55 H C 2.361 177.630 175.328 -0.099 0.000 1.090 55 H CA 1.029 56.862 56.048 -0.360 0.000 1.327 55 H CB -0.011 29.370 29.762 -0.635 0.000 1.383 55 H HN 0.477 nan 8.280 nan 0.000 0.508 56 A N 1.335 124.090 122.820 -0.108 0.000 1.908 56 A HA -0.196 4.119 4.320 -0.008 0.000 0.218 56 A C 2.447 180.014 177.584 -0.028 0.000 1.181 56 A CA 1.548 53.521 52.037 -0.107 0.000 0.627 56 A CB -0.489 18.460 19.000 -0.085 0.000 0.818 56 A HN 0.446 nan 8.150 nan 0.000 0.445 57 R N -2.176 118.328 120.500 0.008 0.000 2.092 57 R HA -0.081 4.254 4.340 -0.008 0.000 0.231 57 R C 2.026 178.359 176.300 0.054 0.000 1.119 57 R CA 1.451 57.564 56.100 0.021 0.000 0.970 57 R CB -0.467 29.846 30.300 0.022 0.000 0.864 57 R HN 0.627 nan 8.270 nan 0.000 0.440 58 F N 1.128 121.060 119.950 -0.030 0.000 2.102 58 F HA -0.222 4.301 4.527 -0.006 0.000 0.298 58 F C 2.098 177.896 175.800 -0.005 0.000 1.105 58 F CA 1.324 59.322 58.000 -0.002 0.000 1.239 58 F CB -0.187 38.834 39.000 0.035 0.000 0.991 58 F HN -0.283 nan 8.300 nan 0.000 0.474 59 V N 0.592 120.623 119.914 0.195 0.000 2.295 59 V HA -0.332 3.783 4.120 -0.008 0.000 0.246 59 V C 2.728 178.791 176.094 -0.053 0.000 1.049 59 V CA 1.847 64.183 62.300 0.060 0.000 1.024 59 V CB -1.537 30.284 31.823 -0.003 0.000 0.648 59 V HN 0.505 nan 8.190 nan 0.000 0.447 60 A N -0.078 122.711 122.820 -0.052 0.000 1.902 60 A HA -0.134 4.181 4.320 -0.008 0.000 0.217 60 A C 2.424 179.953 177.584 -0.091 0.000 1.181 60 A CA 2.181 54.181 52.037 -0.062 0.000 0.623 60 A CB -0.808 18.165 19.000 -0.046 0.000 0.818 60 A HN 0.580 nan 8.150 nan 0.000 0.443 61 A N -0.194 122.549 122.820 -0.129 0.000 1.902 61 A HA 0.174 4.489 4.320 -0.008 0.000 0.217 61 A C 2.508 179.968 177.584 -0.208 0.000 1.181 61 A CA 2.062 54.001 52.037 -0.164 0.000 0.623 61 A CB -1.021 17.863 19.000 -0.194 0.000 0.818 61 A HN 1.072 nan 8.150 nan 0.000 0.443 62 A N -0.044 122.596 122.820 -0.299 0.000 1.902 62 A HA 0.131 4.446 4.320 -0.008 0.000 0.217 62 A C 2.505 180.010 177.584 -0.131 0.000 1.181 62 A CA 2.135 54.015 52.037 -0.261 0.000 0.623 62 A CB -1.045 17.773 19.000 -0.304 0.000 0.818 62 A HN 1.095 nan 8.150 nan 0.000 0.443 63 A N -0.124 122.637 122.820 -0.098 0.000 1.908 63 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 63 A C 2.121 179.669 177.584 -0.059 0.000 1.181 63 A CA 1.941 53.941 52.037 -0.061 0.000 0.627 63 A CB -0.439 18.531 19.000 -0.049 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.445 64 K N -0.611 119.747 120.400 -0.069 0.000 2.057 64 K HA -0.026 4.288 4.320 -0.008 0.000 0.206 64 K C 1.873 178.439 176.600 -0.057 0.000 1.050 64 K CA 1.248 57.500 56.287 -0.057 0.000 0.935 64 K CB -0.363 32.102 32.500 -0.058 0.000 0.715 64 K HN 0.291 nan 8.250 nan 0.000 0.439 65 V N 2.525 122.394 119.914 -0.075 0.000 2.332 65 V HA -0.276 3.839 4.120 -0.008 0.000 0.248 65 V C 1.933 177.998 176.094 -0.049 0.000 1.055 65 V CA 1.687 63.946 62.300 -0.067 0.000 1.038 65 V CB -0.508 31.260 31.823 -0.091 0.000 0.651 65 V HN 0.369 nan 8.190 nan 0.000 0.450 66 N N -0.092 118.579 118.700 -0.049 0.000 2.120 66 N HA -0.139 4.596 4.740 -0.008 0.000 0.188 66 N C 1.903 177.398 175.510 -0.026 0.000 1.024 66 N CA 1.977 55.007 53.050 -0.033 0.000 0.852 66 N CB -0.351 38.119 38.487 -0.028 0.000 1.003 66 N HN 0.463 nan 8.380 nan 0.000 0.424 67 T N 2.096 116.633 114.554 -0.028 0.000 2.746 67 T HA -0.039 4.306 4.350 -0.008 0.000 0.267 67 T C 2.161 176.848 174.700 -0.021 0.000 1.039 67 T CA 0.746 62.833 62.100 -0.023 0.000 1.142 67 T CB -0.187 68.666 68.868 -0.024 0.000 0.866 67 T HN 0.151 nan 8.240 nan 0.000 0.444 68 L N 0.199 121.407 121.223 -0.025 0.000 2.156 68 L HA 0.048 4.383 4.340 -0.008 0.000 0.208 68 L C 2.399 179.258 176.870 -0.019 0.000 1.095 68 L CA 0.749 55.576 54.840 -0.022 0.000 0.770 68 L CB -0.484 41.560 42.059 -0.025 0.000 0.914 68 L HN 0.240 nan 8.230 nan 0.000 0.439 69 L N -0.517 120.694 121.223 -0.020 0.000 2.093 69 L HA -0.211 4.124 4.340 -0.008 0.000 0.208 69 L C 2.190 179.053 176.870 -0.012 0.000 1.085 69 L CA 1.011 55.842 54.840 -0.015 0.000 0.755 69 L CB -0.515 41.535 42.059 -0.015 0.000 0.904 69 L HN 0.282 nan 8.230 nan 0.000 0.435 70 D N 0.260 120.653 120.400 -0.012 0.000 2.117 70 D HA -0.165 4.470 4.640 -0.008 0.000 0.197 70 D C 2.251 178.545 176.300 -0.009 0.000 0.987 70 D CA 1.277 55.271 54.000 -0.010 0.000 0.829 70 D CB -0.111 40.683 40.800 -0.010 0.000 0.961 70 D HN 0.302 nan 8.370 nan 0.000 0.460 71 I N 1.209 121.773 120.570 -0.011 0.000 2.208 71 I HA -0.279 3.886 4.170 -0.008 0.000 0.245 71 I C 2.488 178.599 176.117 -0.009 0.000 1.097 71 I CA 1.088 62.382 61.300 -0.010 0.000 1.363 71 I CB -0.230 37.763 38.000 -0.011 0.000 1.051 71 I HN -0.071 nan 8.210 nan 0.000 0.413 72 A N 0.045 122.859 122.820 -0.009 0.000 1.883 72 A HA -0.306 4.009 4.320 -0.008 0.000 0.217 72 A C 2.329 179.909 177.584 -0.006 0.000 1.186 72 A CA 1.984 54.017 52.037 -0.008 0.000 0.624 72 A CB -0.796 18.198 19.000 -0.009 0.000 0.822 72 A HN 0.511 nan 8.150 nan 0.000 0.444 73 Q N -0.646 119.150 119.800 -0.006 0.000 2.096 73 Q HA -0.165 4.170 4.340 -0.008 0.000 0.204 73 Q C 2.185 178.183 176.000 -0.004 0.000 0.982 73 Q CA 1.689 57.489 55.803 -0.005 0.000 0.850 73 Q CB -0.359 28.376 28.738 -0.005 0.000 0.901 73 Q HN 0.617 nan 8.270 nan 0.000 0.422 74 A N 0.828 123.645 122.820 -0.005 0.000 2.024 74 A HA -0.147 4.167 4.320 -0.008 0.000 0.220 74 A C 1.524 179.105 177.584 -0.004 0.000 1.164 74 A CA 1.436 53.470 52.037 -0.005 0.000 0.643 74 A CB -0.313 18.684 19.000 -0.005 0.000 0.806 74 A HN 0.434 nan 8.150 nan 0.000 0.451 75 N N -0.429 118.268 118.700 -0.005 0.000 2.268 75 N HA 0.245 4.980 4.740 -0.008 0.000 0.204 75 N C 0.033 175.540 175.510 -0.004 0.000 1.124 75 N CA 0.082 53.129 53.050 -0.004 0.000 0.838 75 N CB 0.270 38.754 38.487 -0.005 0.000 0.994 75 N HN 0.420 nan 8.380 nan 0.000 0.489 76 L N 0.000 121.221 121.223 -0.004 0.000 2.949 76 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 76 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 76 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502