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 2v18_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 K N 0.474 120.848 120.400 -0.043 0.000 2.237 3 K HA 0.625 4.945 4.320 0.000 0.000 0.270 3 K C -0.991 175.528 176.600 -0.134 0.000 1.015 3 K CA -0.206 55.999 56.287 -0.137 0.000 0.949 3 K CB 2.440 34.831 32.500 -0.180 0.000 0.976 3 K HN 0.130 nan 8.250 nan 0.000 0.472 4 V N 3.036 122.804 119.914 -0.245 0.000 2.638 4 V HA 0.307 4.427 4.120 0.000 0.000 0.306 4 V C -1.244 174.669 176.094 -0.303 0.000 1.052 4 V CA -0.976 61.234 62.300 -0.149 0.000 0.885 4 V CB 0.898 32.674 31.823 -0.077 0.000 0.999 4 V HN 0.578 nan 8.190 nan 0.000 0.424 5 Y N 2.287 122.577 120.300 -0.016 0.000 2.457 5 Y HA 0.651 5.201 4.550 0.000 0.000 0.333 5 Y C 0.212 175.991 175.900 -0.200 0.000 1.119 5 Y CA -0.831 57.228 58.100 -0.067 0.000 1.143 5 Y CB 1.648 40.194 38.460 0.145 0.000 1.230 5 Y HN 0.478 nan 8.280 nan 0.000 0.469 6 K N 1.879 122.052 120.400 -0.379 0.000 2.259 6 K HA 0.501 4.821 4.320 0.000 0.000 0.252 6 K C -1.413 174.887 176.600 -0.499 0.000 0.936 6 K CA -0.828 55.177 56.287 -0.469 0.000 0.810 6 K CB 1.117 33.237 32.500 -0.634 0.000 1.143 6 K HN 0.642 nan 8.250 nan 0.000 0.427 7 K N 2.098 122.375 120.400 -0.206 0.000 2.182 7 K HA 0.451 4.772 4.320 0.000 0.000 0.262 7 K C -1.314 175.280 176.600 -0.010 0.000 0.957 7 K CA -0.865 55.347 56.287 -0.124 0.000 0.842 7 K CB 2.200 34.669 32.500 -0.052 0.000 1.099 7 K HN 0.199 nan 8.250 nan 0.000 0.438 8 V N 2.347 122.294 119.914 0.055 0.000 2.588 8 V HA 0.183 4.303 4.120 0.000 0.000 0.304 8 V C -0.770 175.350 176.094 0.044 0.000 1.042 8 V CA -0.762 61.592 62.300 0.091 0.000 0.877 8 V CB 1.840 33.773 31.823 0.185 0.000 0.996 8 V HN 0.751 nan 8.190 nan 0.000 0.425 9 E N 5.000 125.220 120.200 0.034 0.000 2.081 9 E HA 0.563 4.913 4.350 0.000 0.000 0.281 9 E C -1.329 175.281 176.600 0.016 0.000 0.986 9 E CA -0.318 56.096 56.400 0.024 0.000 0.796 9 E CB 0.794 30.509 29.700 0.026 0.000 1.085 9 E HN 0.535 nan 8.360 nan 0.000 0.398 10 L N 3.255 124.482 121.223 0.007 0.000 2.319 10 L HA 0.582 4.922 4.340 0.000 0.000 0.267 10 L C -0.736 176.131 176.870 -0.004 0.000 1.011 10 L CA -1.332 53.505 54.840 -0.005 0.000 0.818 10 L CB 2.055 44.100 42.059 -0.023 0.000 1.316 10 L HN 0.278 nan 8.230 nan 0.000 0.432 11 V N 0.795 120.705 119.914 -0.007 0.000 2.349 11 V HA 0.465 4.585 4.120 0.000 0.000 0.284 11 V C 0.426 176.513 176.094 -0.011 0.000 1.014 11 V CA -0.571 61.727 62.300 -0.003 0.000 0.826 11 V CB 1.252 33.078 31.823 0.005 0.000 1.009 11 V HN 0.863 nan 8.190 nan 0.000 0.431 12 G N 2.935 111.723 108.800 -0.020 0.000 2.372 12 G HA2 0.587 4.547 3.960 0.000 0.000 0.283 12 G HA3 0.587 4.547 3.960 0.000 0.000 0.283 12 G C 0.062 174.961 174.900 -0.002 0.000 1.177 12 G CA -0.022 45.062 45.100 -0.026 0.000 0.842 12 G HN 0.751 nan 8.290 nan 0.000 0.503 13 T N -1.502 113.054 114.554 0.004 0.000 2.908 13 T HA 0.766 5.116 4.350 0.000 0.000 0.290 13 T C -0.405 174.315 174.700 0.035 0.000 1.034 13 T CA -0.812 61.306 62.100 0.029 0.000 1.010 13 T CB 2.136 71.016 68.868 0.021 0.000 1.068 13 T HN 0.969 nan 8.240 nan 0.000 0.481 14 S N 0.179 115.925 115.700 0.076 0.000 2.543 14 S HA 0.322 4.792 4.470 0.000 0.000 0.274 14 S C -0.005 174.686 174.600 0.152 0.000 1.149 14 S CA -0.666 57.583 58.200 0.082 0.000 0.866 14 S CB 1.733 64.966 63.200 0.055 0.000 1.111 14 S HN 0.823 nan 8.310 nan 0.000 0.457 15 E N 1.380 121.646 120.200 0.110 0.000 2.442 15 E HA 0.040 4.390 4.350 0.000 0.000 0.195 15 E C 0.852 177.562 176.600 0.184 0.000 1.030 15 E CA 0.196 56.670 56.400 0.123 0.000 0.869 15 E CB 0.250 29.982 29.700 0.054 0.000 0.857 15 E HN 0.535 nan 8.360 nan 0.000 0.505 16 E N 0.367 120.650 120.200 0.139 0.000 2.102 16 E HA 0.098 4.448 4.350 0.000 0.000 0.190 16 E C 1.072 177.695 176.600 0.038 0.000 0.971 16 E CA 0.660 57.112 56.400 0.086 0.000 0.821 16 E CB 0.637 30.353 29.700 0.026 0.000 0.777 16 E HN 0.178 nan 8.360 nan 0.000 0.460 17 G N -0.790 107.959 108.800 -0.085 0.000 2.342 17 G HA2 0.257 4.217 3.960 0.000 0.000 0.297 17 G HA3 0.257 4.217 3.960 0.000 0.000 0.297 17 G C 0.149 174.738 174.900 -0.518 0.000 1.313 17 G CA -0.674 44.127 45.100 -0.498 0.000 0.830 17 G HN 0.011 nan 8.290 nan 0.000 0.506 18 L N -0.312 120.555 121.223 -0.594 0.000 2.027 18 L HA -0.001 4.340 4.340 0.000 0.000 0.206 18 L C 2.836 179.611 176.870 -0.158 0.000 1.074 18 L CA 1.638 56.292 54.840 -0.311 0.000 0.745 18 L CB -0.325 41.596 42.059 -0.229 0.000 0.898 18 L HN 0.672 nan 8.230 nan 0.000 0.433 19 E N 0.304 120.420 120.200 -0.140 0.000 2.085 19 E HA -0.238 4.112 4.350 0.000 0.000 0.194 19 E C 2.231 178.775 176.600 -0.092 0.000 0.994 19 E CA 1.528 57.873 56.400 -0.091 0.000 0.801 19 E CB -0.289 29.371 29.700 -0.068 0.000 0.743 19 E HN 0.470 nan 8.360 nan 0.000 0.453 20 A N 0.698 123.462 122.820 -0.092 0.000 1.972 20 A HA -0.069 4.252 4.320 0.000 0.000 0.219 20 A C 2.314 179.863 177.584 -0.058 0.000 1.169 20 A CA 1.674 53.671 52.037 -0.066 0.000 0.635 20 A CB -0.677 18.294 19.000 -0.048 0.000 0.810 20 A HN 0.297 nan 8.150 nan 0.000 0.446 21 A N 0.042 122.828 122.820 -0.056 0.000 1.873 21 A HA -0.045 4.275 4.320 0.000 0.000 0.215 21 A C 2.100 179.641 177.584 -0.071 0.000 1.186 21 A CA 1.451 53.469 52.037 -0.032 0.000 0.616 21 A CB -0.571 18.434 19.000 0.008 0.000 0.823 21 A HN 0.473 nan 8.150 nan 0.000 0.442 22 I N -0.458 120.047 120.570 -0.108 0.000 2.226 22 I HA -0.277 3.893 4.170 0.000 0.000 0.245 22 I C 2.703 178.693 176.117 -0.213 0.000 1.100 22 I CA 1.217 62.402 61.300 -0.192 0.000 1.374 22 I CB -0.314 37.535 38.000 -0.253 0.000 1.057 22 I HN 0.347 nan 8.210 nan 0.000 0.413 23 Q N 0.499 120.204 119.800 -0.158 0.000 2.170 23 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 23 Q C 2.459 178.397 176.000 -0.103 0.000 0.976 23 Q CA 1.651 57.376 55.803 -0.131 0.000 0.858 23 Q CB -0.327 28.357 28.738 -0.090 0.000 0.907 23 Q HN 0.584 nan 8.270 nan 0.000 0.433 24 A N 1.267 124.037 122.820 -0.084 0.000 1.883 24 A HA -0.136 4.184 4.320 0.000 0.000 0.217 24 A C 2.363 179.903 177.584 -0.074 0.000 1.186 24 A CA 2.012 54.011 52.037 -0.064 0.000 0.624 24 A CB -0.755 18.219 19.000 -0.043 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.444 25 A N -0.321 122.445 122.820 -0.089 0.000 1.877 25 A HA -0.065 4.255 4.320 0.000 0.000 0.216 25 A C 2.180 179.699 177.584 -0.108 0.000 1.186 25 A CA 1.598 53.580 52.037 -0.092 0.000 0.620 25 A CB -0.635 18.305 19.000 -0.099 0.000 0.822 25 A HN 0.483 nan 8.150 nan 0.000 0.443 26 L N -1.013 120.125 121.223 -0.141 0.000 2.156 26 L HA -0.127 4.213 4.340 0.000 0.000 0.208 26 L C 3.042 179.853 176.870 -0.100 0.000 1.095 26 L CA 0.856 55.615 54.840 -0.136 0.000 0.770 26 L CB -0.574 41.378 42.059 -0.179 0.000 0.914 26 L HN 0.444 nan 8.230 nan 0.000 0.439 27 A N 0.309 123.076 122.820 -0.088 0.000 1.933 27 A HA -0.232 4.088 4.320 0.000 0.000 0.218 27 A C 2.368 179.910 177.584 -0.069 0.000 1.175 27 A CA 1.705 53.700 52.037 -0.070 0.000 0.628 27 A CB -0.394 18.571 19.000 -0.059 0.000 0.814 27 A HN 0.275 nan 8.150 nan 0.000 0.444 28 R N 0.139 120.596 120.500 -0.071 0.000 2.073 28 R HA 0.111 4.451 4.340 0.000 0.000 0.229 28 R C 2.133 178.381 176.300 -0.086 0.000 1.120 28 R CA 1.727 57.786 56.100 -0.069 0.000 0.967 28 R CB -0.949 29.315 30.300 -0.060 0.000 0.862 28 R HN 0.346 nan 8.270 nan 0.000 0.436 29 A N 0.734 123.494 122.820 -0.100 0.000 1.908 29 A HA -0.196 4.124 4.320 0.000 0.000 0.218 29 A C 2.252 179.746 177.584 -0.150 0.000 1.181 29 A CA 1.748 53.705 52.037 -0.135 0.000 0.627 29 A CB -0.632 18.288 19.000 -0.135 0.000 0.818 29 A HN 0.416 nan 8.150 nan 0.000 0.445 30 R N -0.106 120.323 120.500 -0.117 0.000 2.152 30 R HA -0.114 4.226 4.340 0.000 0.000 0.232 30 R C 1.917 178.154 176.300 -0.105 0.000 1.117 30 R CA 1.646 57.681 56.100 -0.108 0.000 0.981 30 R CB -0.204 30.049 30.300 -0.078 0.000 0.870 30 R HN 0.524 nan 8.270 nan 0.000 0.451 31 K N -1.382 118.962 120.400 -0.093 0.000 2.211 31 K HA -0.068 4.252 4.320 0.000 0.000 0.203 31 K C 1.321 177.867 176.600 -0.091 0.000 1.050 31 K CA 1.568 57.807 56.287 -0.080 0.000 0.945 31 K CB 0.197 32.657 32.500 -0.066 0.000 0.732 31 K HN 0.128 nan 8.250 nan 0.000 0.451 32 T N -0.245 114.239 114.554 -0.118 0.000 2.989 32 T HA 0.246 4.596 4.350 0.000 0.000 0.250 32 T C 0.065 174.659 174.700 -0.178 0.000 0.981 32 T CA -0.155 61.870 62.100 -0.125 0.000 0.980 32 T CB 0.554 69.353 68.868 -0.115 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.109 123.181 121.223 -0.252 0.000 2.325 33 L HA 0.618 4.958 4.340 0.000 0.000 0.278 33 L C -0.037 176.648 176.870 -0.308 0.000 1.023 33 L CA -0.934 53.672 54.840 -0.390 0.000 0.811 33 L CB 1.745 43.383 42.059 -0.701 0.000 1.249 33 L HN -0.079 nan 8.230 nan 0.000 0.431 34 R N 0.822 121.150 120.500 -0.286 0.000 2.787 34 R HA 0.442 4.782 4.340 0.000 0.000 0.271 34 R C -0.579 175.589 176.300 -0.221 0.000 0.993 34 R CA -0.928 54.965 56.100 -0.344 0.000 0.993 34 R CB 1.076 31.091 30.300 -0.475 0.000 1.155 34 R HN 0.652 nan 8.270 nan 0.000 0.486 35 H N -0.004 119.109 119.070 0.072 0.000 2.826 35 H HA -0.159 4.397 4.556 0.000 0.000 0.306 35 H C -0.564 174.893 175.328 0.215 0.000 1.235 35 H CA 0.283 56.418 56.048 0.145 0.000 1.150 35 H CB -1.876 27.985 29.762 0.165 0.000 1.409 35 H HN 0.423 nan 8.280 nan 0.000 0.420 36 L N 1.186 122.511 121.223 0.169 0.000 2.462 36 L HA 0.004 4.344 4.340 0.000 0.000 0.272 36 L C 1.335 178.337 176.870 0.221 0.000 1.166 36 L CA 0.551 55.496 54.840 0.175 0.000 0.880 36 L CB 0.456 42.544 42.059 0.048 0.000 1.142 36 L HN 0.159 nan 8.230 nan 0.000 0.473 37 D N 1.660 122.221 120.400 0.268 0.000 3.084 37 D HA 0.099 4.739 4.640 0.000 0.000 0.294 37 D C -0.240 176.299 176.300 0.398 0.000 1.165 37 D CA 0.530 54.746 54.000 0.360 0.000 1.008 37 D CB 0.502 41.625 40.800 0.537 0.000 1.266 37 D HN 0.536 nan 8.370 nan 0.000 0.449 38 W N 1.057 122.435 121.300 0.129 0.000 3.062 38 W HA 0.597 5.257 4.660 0.000 0.000 0.336 38 W C -1.668 174.961 176.519 0.183 0.000 1.224 38 W CA -1.343 56.048 57.345 0.077 0.000 1.159 38 W CB 0.471 29.897 29.460 -0.056 0.000 1.454 38 W HN -0.143 nan 8.180 nan 0.000 0.569 39 F N -0.088 119.897 119.950 0.058 0.000 2.613 39 F HA 0.819 5.346 4.527 0.000 0.000 0.314 39 F C -1.072 174.803 175.800 0.125 0.000 1.075 39 F CA -1.579 56.390 58.000 -0.051 0.000 0.945 39 F CB 2.110 41.093 39.000 -0.028 0.000 1.310 39 F HN 0.484 nan 8.300 nan 0.000 0.467 40 E N 1.712 122.062 120.200 0.250 0.000 2.265 40 E HA 0.423 4.773 4.350 0.000 0.000 0.262 40 E C -1.561 175.166 176.600 0.211 0.000 0.889 40 E CA -1.067 55.441 56.400 0.179 0.000 0.789 40 E CB 2.824 32.629 29.700 0.175 0.000 1.221 40 E HN 0.522 nan 8.360 nan 0.000 0.414 41 V N 4.529 124.566 119.914 0.206 0.000 2.470 41 V HA 0.019 4.139 4.120 0.000 0.000 0.276 41 V C 1.077 177.234 176.094 0.104 0.000 1.040 41 V CA 0.063 62.462 62.300 0.166 0.000 1.008 41 V CB 0.790 32.711 31.823 0.163 0.000 0.990 41 V HN 0.631 nan 8.190 nan 0.000 0.477 42 K N 3.528 123.979 120.400 0.085 0.000 2.168 42 K HA 0.164 4.484 4.320 0.000 0.000 0.201 42 K C 0.582 177.214 176.600 0.053 0.000 1.049 42 K CA 0.739 57.065 56.287 0.064 0.000 0.974 42 K CB 0.488 33.021 32.500 0.056 0.000 0.792 42 K HN 0.956 nan 8.250 nan 0.000 0.463 43 E N -0.364 119.868 120.200 0.054 0.000 2.407 43 E HA 0.402 4.753 4.350 0.000 0.000 0.279 43 E C -1.147 175.484 176.600 0.053 0.000 1.012 43 E CA -0.643 55.786 56.400 0.048 0.000 0.800 43 E CB 1.322 31.046 29.700 0.039 0.000 1.276 43 E HN -0.131 nan 8.360 nan 0.000 0.452 44 I N 1.535 122.138 120.570 0.055 0.000 2.389 44 I HA 0.500 4.670 4.170 0.000 0.000 0.288 44 I C -0.047 176.107 176.117 0.063 0.000 0.999 44 I CA -0.526 60.814 61.300 0.068 0.000 1.129 44 I CB 1.391 39.438 38.000 0.080 0.000 1.288 44 I HN 0.419 nan 8.210 nan 0.000 0.444 45 R N 3.477 124.013 120.500 0.060 0.000 2.987 45 R HA 0.948 5.288 4.340 0.000 0.000 0.248 45 R C -0.435 175.883 176.300 0.031 0.000 1.264 45 R CA -1.203 54.920 56.100 0.037 0.000 1.026 45 R CB 2.103 32.417 30.300 0.024 0.000 1.286 45 R HN 0.749 nan 8.270 nan 0.000 0.483 46 G N -0.358 108.437 108.800 -0.009 0.000 2.328 46 G HA2 0.301 4.261 3.960 0.000 0.000 0.295 46 G HA3 0.301 4.261 3.960 0.000 0.000 0.295 46 G C -1.290 173.567 174.900 -0.071 0.000 1.413 46 G CA -0.628 44.439 45.100 -0.056 0.000 0.817 46 G HN 0.599 nan 8.290 nan 0.000 0.546 47 T N -1.754 112.741 114.554 -0.097 0.000 2.952 47 T HA 0.793 5.144 4.350 0.000 0.000 0.286 47 T C -0.151 174.486 174.700 -0.106 0.000 1.024 47 T CA -0.721 61.330 62.100 -0.081 0.000 1.029 47 T CB 1.740 70.572 68.868 -0.061 0.000 1.094 47 T HN 0.593 nan 8.240 nan 0.000 0.515 48 I N 1.091 121.616 120.570 -0.076 0.000 2.433 48 I HA 0.634 4.804 4.170 0.000 0.000 0.292 48 I C 0.739 176.823 176.117 -0.055 0.000 1.001 48 I CA -0.820 60.436 61.300 -0.073 0.000 1.119 48 I CB 1.853 39.820 38.000 -0.054 0.000 1.289 48 I HN 0.971 nan 8.210 nan 0.000 0.438 49 G N 3.055 111.821 108.800 -0.056 0.000 3.209 49 G HA2 0.261 4.221 3.960 0.000 0.000 0.236 49 G HA3 0.261 4.221 3.960 0.000 0.000 0.236 49 G C 0.317 175.198 174.900 -0.031 0.000 1.329 49 G CA -0.237 44.840 45.100 -0.040 0.000 1.015 49 G HN 0.652 nan 8.290 nan 0.000 0.571 50 E N -1.054 119.132 120.200 -0.024 0.000 2.204 50 E HA 0.043 4.393 4.350 0.000 0.000 0.194 50 E C 1.922 178.513 176.600 -0.016 0.000 0.989 50 E CA 1.286 57.675 56.400 -0.017 0.000 0.824 50 E CB -0.080 29.612 29.700 -0.013 0.000 0.756 50 E HN 0.404 nan 8.360 nan 0.000 0.477 51 A N -0.162 122.647 122.820 -0.019 0.000 2.507 51 A HA 0.556 4.876 4.320 0.000 0.000 0.270 51 A C 0.913 178.485 177.584 -0.020 0.000 1.318 51 A CA 0.498 52.526 52.037 -0.014 0.000 0.924 51 A CB -0.255 18.740 19.000 -0.009 0.000 1.061 51 A HN 0.427 nan 8.150 nan 0.000 0.516 52 G N -0.984 107.798 108.800 -0.030 0.000 2.662 52 G HA2 -0.143 3.818 3.960 0.000 0.000 0.236 52 G HA3 -0.143 3.818 3.960 0.000 0.000 0.236 52 G C -0.019 174.832 174.900 -0.081 0.000 1.212 52 G CA -0.335 44.740 45.100 -0.041 0.000 0.968 52 G HN 0.817 nan 8.290 nan 0.000 0.576 53 V N 2.394 122.234 119.914 -0.123 0.000 2.599 53 V HA 0.334 4.455 4.120 0.000 0.000 0.300 53 V C 1.627 177.591 176.094 -0.216 0.000 1.034 53 V CA 1.855 64.001 62.300 -0.258 0.000 1.115 53 V CB 1.341 32.849 31.823 -0.524 0.000 0.934 53 V HN 0.905 nan 8.190 nan 0.000 0.485 54 K N 3.197 123.471 120.400 -0.210 0.000 2.286 54 K HA 0.221 4.541 4.320 0.000 0.000 0.203 54 K C 0.614 177.137 176.600 -0.128 0.000 1.078 54 K CA 0.243 56.454 56.287 -0.127 0.000 0.957 54 K CB 0.485 32.933 32.500 -0.088 0.000 1.018 54 K HN 0.773 nan 8.250 nan 0.000 0.484 55 E N 0.005 120.101 120.200 -0.172 0.000 2.274 55 E HA 0.165 4.515 4.350 0.000 0.000 0.269 55 E C -1.683 174.826 176.600 -0.152 0.000 0.891 55 E CA -0.704 55.637 56.400 -0.099 0.000 0.784 55 E CB 0.902 30.578 29.700 -0.041 0.000 1.225 55 E HN 0.053 nan 8.360 nan 0.000 0.412 56 Y N 2.249 122.545 120.300 -0.006 0.000 2.319 56 Y HA 0.209 4.759 4.550 0.000 0.000 0.328 56 Y C 0.288 176.183 175.900 -0.008 0.000 1.133 56 Y CA 0.070 58.167 58.100 -0.005 0.000 1.265 56 Y CB 1.185 39.642 38.460 -0.005 0.000 1.218 56 Y HN 0.384 nan 8.280 nan 0.000 0.508 57 Q N 2.486 122.372 119.800 0.142 0.000 2.397 57 Q HA 0.426 4.766 4.340 0.000 0.000 0.260 57 Q C -1.529 174.512 176.000 0.069 0.000 1.002 57 Q CA -0.620 55.228 55.803 0.075 0.000 0.716 57 Q CB 2.058 30.819 28.738 0.038 0.000 1.258 57 Q HN 0.417 nan 8.270 nan 0.000 0.477 58 V N 3.298 123.243 119.914 0.051 0.000 2.333 58 V HA 0.242 4.362 4.120 0.000 0.000 0.274 58 V C 0.152 176.262 176.094 0.027 0.000 1.028 58 V CA -0.664 61.660 62.300 0.040 0.000 0.851 58 V CB 1.266 33.101 31.823 0.021 0.000 1.000 58 V HN 0.489 nan 8.190 nan 0.000 0.456 59 V N 6.795 126.731 119.914 0.036 0.000 2.530 59 V HA 0.399 4.519 4.120 0.000 0.000 0.282 59 V C -0.107 176.014 176.094 0.045 0.000 1.048 59 V CA -0.189 62.130 62.300 0.033 0.000 0.997 59 V CB 1.265 33.108 31.823 0.033 0.000 0.987 59 V HN 0.604 nan 8.190 nan 0.000 0.477 60 L N 4.689 125.935 121.223 0.038 0.000 2.464 60 L HA 0.547 4.887 4.340 0.000 0.000 0.266 60 L C -0.523 176.376 176.870 0.049 0.000 0.965 60 L CA -0.153 54.721 54.840 0.056 0.000 0.833 60 L CB 2.306 44.370 42.059 0.009 0.000 1.296 60 L HN 0.688 nan 8.230 nan 0.000 0.405 61 E N 2.578 122.820 120.200 0.071 0.000 2.156 61 E HA 0.602 4.952 4.350 0.000 0.000 0.279 61 E C -1.357 175.230 176.600 -0.022 0.000 0.965 61 E CA -0.547 55.869 56.400 0.028 0.000 0.789 61 E CB 2.018 31.741 29.700 0.039 0.000 1.098 61 E HN 0.359 nan 8.360 nan 0.000 0.397 62 V N 2.965 122.837 119.914 -0.070 0.000 2.384 62 V HA 0.526 4.646 4.120 0.000 0.000 0.287 62 V C 0.289 176.223 176.094 -0.266 0.000 1.020 62 V CA -0.621 61.602 62.300 -0.129 0.000 0.850 62 V CB 1.761 33.571 31.823 -0.022 0.000 0.987 62 V HN 0.751 nan 8.190 nan 0.000 0.436 63 G N 4.698 113.045 108.800 -0.755 0.000 2.372 63 G HA2 0.737 4.697 3.960 0.000 0.000 0.323 63 G HA3 0.737 4.697 3.960 0.000 0.000 0.323 63 G C -1.057 173.616 174.900 -0.378 0.000 1.152 63 G CA -0.382 44.053 45.100 -1.108 0.000 0.906 63 G HN 0.689 nan 8.290 nan 0.000 0.460 64 F N 0.293 120.165 119.950 -0.130 0.000 2.588 64 F HA 0.725 5.252 4.527 0.000 0.000 0.310 64 F C -0.220 175.742 175.800 0.270 0.000 1.082 64 F CA -1.770 56.304 58.000 0.123 0.000 0.929 64 F CB 1.766 40.800 39.000 0.056 0.000 1.254 64 F HN 0.502 nan 8.300 nan 0.000 0.455 65 R N 3.196 123.931 120.500 0.391 0.000 2.347 65 R HA 0.466 4.806 4.340 0.000 0.000 0.304 65 R C -1.021 175.295 176.300 0.028 0.000 1.072 65 R CA -0.399 55.684 56.100 -0.029 0.000 0.980 65 R CB 0.480 30.714 30.300 -0.110 0.000 0.986 65 R HN 0.893 nan 8.270 nan 0.000 0.448 66 L N 4.165 125.305 121.223 -0.139 0.000 2.380 66 L HA 0.153 4.493 4.340 0.000 0.000 0.273 66 L C 0.602 177.445 176.870 -0.043 0.000 1.138 66 L CA 0.066 54.891 54.840 -0.025 0.000 0.832 66 L CB 1.025 43.037 42.059 -0.079 0.000 1.124 66 L HN 0.660 nan 8.230 nan 0.000 0.454 67 E N 2.397 122.620 120.200 0.039 0.000 2.371 67 E HA 0.163 4.514 4.350 0.000 0.000 0.257 67 E C -0.375 176.216 176.600 -0.015 0.000 1.134 67 E CA -0.487 55.915 56.400 0.003 0.000 0.919 67 E CB 0.690 30.438 29.700 0.080 0.000 1.025 67 E HN 0.530 nan 8.360 nan 0.000 0.438 68 E N -0.274 119.910 120.200 -0.028 0.000 7.473 68 E HA -0.213 4.137 4.350 0.000 0.000 0.374 68 E C -1.341 175.240 176.600 -0.032 0.000 0.644 68 E CA 0.588 56.976 56.400 -0.021 0.000 1.131 68 E CB -1.092 28.607 29.700 -0.001 0.000 0.938 68 E HN 0.776 nan 8.360 nan 0.000 0.266 69 T N 0.000 114.533 114.554 -0.035 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000