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 2zjq_1_O DATA FIRST_RESID 5 DATA SEQUENCE IQTGGKQYRV SEGDVIRVES LQGEAGDKVE LKALFVGGEQ TVFGEDAGKY DATA SEQUENCE TVQAEVVEHG RGKKIYIRKY KSGVQYRRRT GHRQNFTAIK ILGI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.130 176.117 0.022 0.000 1.063 5 I CA 0.000 61.313 61.300 0.021 0.000 1.566 5 I CB 0.000 38.016 38.000 0.026 0.000 1.214 6 Q N 1.595 121.409 119.800 0.024 0.000 2.204 6 Q HA 0.486 4.826 4.340 0.000 0.000 0.209 6 Q C -1.096 174.920 176.000 0.026 0.000 0.861 6 Q CA 0.414 56.231 55.803 0.023 0.000 0.971 6 Q CB 1.068 29.820 28.738 0.022 0.000 1.095 6 Q HN 0.674 nan 8.270 nan 0.000 0.486 7 T N -0.765 113.806 114.554 0.029 0.000 3.036 7 T HA 0.062 4.412 4.350 0.000 0.000 0.312 7 T C -0.269 174.451 174.700 0.033 0.000 1.667 7 T CA -0.392 61.727 62.100 0.032 0.000 0.992 7 T CB -0.471 68.415 68.868 0.030 0.000 2.097 7 T HN 0.583 nan 8.240 nan 0.000 0.538 8 G N 1.364 110.185 108.800 0.035 0.000 2.261 8 G HA2 0.177 4.137 3.960 0.000 0.000 0.220 8 G HA3 0.177 4.137 3.960 0.000 0.000 0.220 8 G C 1.098 176.020 174.900 0.037 0.000 0.572 8 G CA 0.822 45.944 45.100 0.036 0.000 1.011 8 G HN 1.735 nan 8.290 nan 0.000 0.328 9 G N 2.093 110.914 108.800 0.034 0.000 1.928 9 G HA2 0.390 4.350 3.960 0.000 0.000 0.281 9 G HA3 0.390 4.350 3.960 0.000 0.000 0.281 9 G C 0.689 175.618 174.900 0.048 0.000 1.353 9 G CA 2.308 47.429 45.100 0.034 0.000 1.050 9 G HN 2.162 nan 8.290 nan 0.000 0.424 10 K N -4.569 115.864 120.400 0.056 0.000 6.089 10 K HA 0.064 4.384 4.320 0.000 0.000 0.816 10 K C -0.605 176.057 176.600 0.102 0.000 0.884 10 K CA -0.308 56.033 56.287 0.090 0.000 1.102 10 K CB -0.723 31.831 32.500 0.090 0.000 2.129 10 K HN 0.618 nan 8.250 nan 0.000 1.083 11 Q N -1.222 118.669 119.800 0.151 0.000 0.749 11 Q HA -0.236 4.104 4.340 0.000 0.000 0.182 11 Q C -0.596 175.542 176.000 0.229 0.000 1.126 11 Q CA 1.420 57.330 55.803 0.178 0.000 0.197 11 Q CB -1.201 27.599 28.738 0.103 0.000 5.540 11 Q HN 0.574 nan 8.270 nan 0.000 0.300 12 Y N 0.793 121.172 120.300 0.132 0.000 2.561 12 Y HA 0.527 5.077 4.550 0.000 0.000 0.422 12 Y C 1.558 177.484 175.900 0.043 0.000 1.402 12 Y CA 0.875 59.038 58.100 0.106 0.000 1.876 12 Y CB 0.501 39.021 38.460 0.099 0.000 1.768 12 Y HN 0.764 nan 8.280 nan 0.000 0.631 13 R N -2.348 117.596 120.500 -0.927 0.000 4.002 13 R HA 0.040 4.380 4.340 0.000 0.000 0.231 13 R C -1.626 174.291 176.300 -0.638 0.000 0.795 13 R CA 0.387 56.179 56.100 -0.513 0.000 0.697 13 R CB -1.021 29.110 30.300 -0.282 0.000 1.684 13 R HN 0.392 nan 8.270 nan 0.000 0.420 14 V N 0.403 120.128 119.914 -0.316 0.000 3.432 14 V HA 0.283 4.403 4.120 0.000 0.000 0.290 14 V C -0.721 175.289 176.094 -0.141 0.000 1.591 14 V CA 0.500 62.678 62.300 -0.203 0.000 1.069 14 V CB 0.939 32.711 31.823 -0.085 0.000 0.892 14 V HN 0.724 nan 8.190 nan 0.000 0.436 15 S N 1.269 116.882 115.700 -0.144 0.000 3.722 15 S HA -0.070 4.400 4.470 0.000 0.000 0.776 15 S C -0.532 174.030 174.600 -0.065 0.000 0.455 15 S CA 0.137 58.281 58.200 -0.094 0.000 1.445 15 S CB -0.690 62.466 63.200 -0.074 0.000 0.854 15 S HN 0.750 nan 8.310 nan 0.000 1.094 16 E N 0.327 120.492 120.200 -0.058 0.000 2.423 16 E HA 0.690 5.040 4.350 0.000 0.000 0.269 16 E C 0.376 176.956 176.600 -0.034 0.000 0.948 16 E CA -1.267 55.108 56.400 -0.042 0.000 0.802 16 E CB 1.391 31.066 29.700 -0.043 0.000 1.339 16 E HN 0.524 nan 8.360 nan 0.000 0.445 17 G N 1.062 109.845 108.800 -0.028 0.000 2.319 17 G HA2 0.448 4.408 3.960 0.000 0.000 0.308 17 G HA3 0.448 4.408 3.960 0.000 0.000 0.308 17 G C -1.104 173.777 174.900 -0.032 0.000 1.117 17 G CA -0.208 44.879 45.100 -0.021 0.000 0.903 17 G HN 0.484 nan 8.290 nan 0.000 0.436 18 D N 0.552 120.934 120.400 -0.031 0.000 2.601 18 D HA 0.450 5.090 4.640 0.000 0.000 0.230 18 D C -0.708 175.553 176.300 -0.064 0.000 1.106 18 D CA -0.730 53.238 54.000 -0.052 0.000 0.873 18 D CB 1.971 42.746 40.800 -0.041 0.000 1.515 18 D HN 0.260 nan 8.370 nan 0.000 0.468 19 V N 1.629 121.459 119.914 -0.139 0.000 2.407 19 V HA 0.557 4.677 4.120 0.000 0.000 0.278 19 V C 0.042 176.074 176.094 -0.103 0.000 1.037 19 V CA -0.515 61.653 62.300 -0.219 0.000 0.900 19 V CB 0.441 31.903 31.823 -0.602 0.000 0.983 19 V HN 0.695 nan 8.190 nan 0.000 0.459 20 I N 4.258 124.836 120.570 0.013 0.000 2.894 20 I HA 0.687 4.857 4.170 0.000 0.000 0.302 20 I C 0.037 176.232 176.117 0.129 0.000 1.188 20 I CA -0.958 60.374 61.300 0.053 0.000 1.014 20 I CB 1.873 39.901 38.000 0.047 0.000 1.242 20 I HN 0.639 nan 8.210 nan 0.000 0.430 21 R N 4.104 124.669 120.500 0.109 0.000 2.767 21 R HA 0.141 4.481 4.340 0.000 0.000 0.264 21 R C 0.204 176.561 176.300 0.094 0.000 0.987 21 R CA 0.120 56.290 56.100 0.115 0.000 1.114 21 R CB -0.767 29.575 30.300 0.071 0.000 0.976 21 R HN 0.895 nan 8.270 nan 0.000 0.437 22 V N -1.309 118.631 119.914 0.043 0.000 2.872 22 V HA -0.075 4.045 4.120 0.000 0.000 0.302 22 V C 0.653 176.734 176.094 -0.022 0.000 1.166 22 V CA 0.441 62.714 62.300 -0.046 0.000 1.298 22 V CB 0.183 31.930 31.823 -0.126 0.000 0.894 22 V HN 0.753 nan 8.190 nan 0.000 0.509 23 E N 2.258 122.438 120.200 -0.032 0.000 2.569 23 E HA 0.218 4.568 4.350 0.000 0.000 0.205 23 E C 1.183 177.780 176.600 -0.005 0.000 1.006 23 E CA 0.612 57.022 56.400 0.017 0.000 0.985 23 E CB 0.352 30.102 29.700 0.084 0.000 1.060 23 E HN 1.117 nan 8.360 nan 0.000 0.460 24 S N 0.142 115.806 115.700 -0.060 0.000 4.158 24 S HA -0.312 4.158 4.470 0.000 0.000 0.535 24 S C 0.601 175.192 174.600 -0.016 0.000 1.843 24 S CA 1.519 59.691 58.200 -0.047 0.000 4.225 24 S CB -1.411 61.780 63.200 -0.015 0.000 0.460 24 S HN 0.464 nan 8.310 nan 0.000 0.454 25 L N 3.013 124.252 121.223 0.027 0.000 2.894 25 L HA -0.048 4.292 4.340 0.000 0.000 0.286 25 L C 1.324 178.279 176.870 0.141 0.000 1.077 25 L CA 0.622 55.498 54.840 0.060 0.000 1.070 25 L CB -0.585 41.506 42.059 0.054 0.000 1.470 25 L HN 0.574 nan 8.230 nan 0.000 0.452 26 Q N 2.921 122.815 119.800 0.157 0.000 2.843 26 Q HA 0.227 4.567 4.340 0.000 0.000 0.326 26 Q C 1.253 177.358 176.000 0.175 0.000 1.140 26 Q CA 0.653 56.660 55.803 0.339 0.000 0.606 26 Q CB 0.195 29.037 28.738 0.174 0.000 4.882 26 Q HN 0.722 nan 8.270 nan 0.000 0.366 27 G N -0.101 108.747 108.800 0.079 0.000 2.582 27 G HA2 -0.340 3.620 3.960 0.000 0.000 0.300 27 G HA3 -0.340 3.620 3.960 0.000 0.000 0.300 27 G C -0.684 174.171 174.900 -0.074 0.000 1.300 27 G CA 0.775 45.872 45.100 -0.005 0.000 0.959 27 G HN 0.691 nan 8.290 nan 0.000 0.548 28 E N -2.175 117.992 120.200 -0.055 0.000 2.415 28 E HA 0.691 5.041 4.350 0.000 0.000 0.255 28 E C 1.054 177.635 176.600 -0.032 0.000 0.936 28 E CA -0.054 56.303 56.400 -0.071 0.000 0.876 28 E CB 0.118 29.775 29.700 -0.072 0.000 1.696 28 E HN 2.086 nan 8.360 nan 0.000 0.435 29 A N -0.076 122.727 122.820 -0.028 0.000 3.183 29 A HA -0.264 4.056 4.320 0.000 0.000 0.277 29 A C 1.396 178.977 177.584 -0.004 0.000 1.180 29 A CA 1.597 53.626 52.037 -0.015 0.000 1.022 29 A CB -2.370 16.622 19.000 -0.014 0.000 0.923 29 A HN 0.946 nan 8.150 nan 0.000 0.647 30 G N 0.978 109.779 108.800 0.002 0.000 2.608 30 G HA2 0.291 4.251 3.960 0.000 0.000 0.283 30 G HA3 0.291 4.251 3.960 0.000 0.000 0.283 30 G C -0.100 174.809 174.900 0.015 0.000 0.648 30 G CA 0.345 45.453 45.100 0.014 0.000 2.117 30 G HN 0.646 nan 8.290 nan 0.000 0.545 31 D N 1.573 121.977 120.400 0.008 0.000 3.941 31 D HA -0.067 4.573 4.640 0.000 0.000 0.225 31 D C 0.656 176.963 176.300 0.012 0.000 1.298 31 D CA 1.028 55.031 54.000 0.006 0.000 0.835 31 D CB 0.641 41.443 40.800 0.002 0.000 1.205 31 D HN 0.182 nan 8.370 nan 0.000 0.644 32 K N 1.402 121.811 120.400 0.015 0.000 2.172 32 K HA 0.371 4.691 4.320 0.000 0.000 0.276 32 K C 0.142 176.751 176.600 0.015 0.000 1.013 32 K CA -0.796 55.503 56.287 0.020 0.000 0.913 32 K CB 2.032 34.549 32.500 0.028 0.000 1.055 32 K HN 0.264 nan 8.250 nan 0.000 0.461 33 V N -0.327 119.597 119.914 0.017 0.000 2.444 33 V HA 0.536 4.656 4.120 0.000 0.000 0.294 33 V C -0.335 175.773 176.094 0.024 0.000 1.022 33 V CA -0.739 61.571 62.300 0.016 0.000 0.850 33 V CB 1.970 33.801 31.823 0.014 0.000 0.992 33 V HN 0.508 nan 8.190 nan 0.000 0.426 34 E N 2.997 123.213 120.200 0.026 0.000 2.227 34 E HA 0.478 4.828 4.350 0.000 0.000 0.268 34 E C 0.278 176.909 176.600 0.051 0.000 0.907 34 E CA -0.699 55.723 56.400 0.038 0.000 0.786 34 E CB 2.865 32.587 29.700 0.038 0.000 1.191 34 E HN 0.870 nan 8.360 nan 0.000 0.411 35 L N 2.125 123.386 121.223 0.064 0.000 1.931 35 L HA -0.095 4.246 4.340 0.000 0.000 0.242 35 L C -0.057 176.888 176.870 0.125 0.000 1.081 35 L CA 1.564 56.457 54.840 0.088 0.000 0.868 35 L CB 0.133 42.246 42.059 0.089 0.000 0.912 35 L HN 0.526 nan 8.230 nan 0.000 0.427 36 K N -3.758 116.741 120.400 0.164 0.000 3.123 36 K HA 0.170 4.490 4.320 0.000 0.000 0.378 36 K C -0.528 176.221 176.600 0.248 0.000 1.261 36 K CA 0.130 56.575 56.287 0.264 0.000 0.992 36 K CB 0.349 33.092 32.500 0.404 0.000 1.256 36 K HN 0.418 nan 8.250 nan 0.000 0.424 37 A N 2.632 125.577 122.820 0.209 0.000 2.080 37 A HA 0.460 4.780 4.320 0.000 0.000 0.211 37 A C -0.345 177.218 177.584 -0.035 0.000 1.708 37 A CA 0.195 52.289 52.037 0.095 0.000 0.825 37 A CB 0.281 19.324 19.000 0.071 0.000 1.261 37 A HN 0.360 nan 8.150 nan 0.000 0.573 38 L N -0.447 120.744 121.223 -0.053 0.000 2.279 38 L HA 0.824 5.164 4.340 0.000 0.000 0.262 38 L C -1.771 174.980 176.870 -0.199 0.000 1.019 38 L CA -0.764 53.889 54.840 -0.312 0.000 0.823 38 L CB 1.791 43.767 42.059 -0.138 0.000 1.358 38 L HN 0.785 nan 8.230 nan 0.000 0.432 39 F N 0.135 120.036 119.950 -0.082 0.000 2.838 39 F HA 0.394 4.921 4.527 0.000 0.000 0.327 39 F C -1.234 174.366 175.800 -0.334 0.000 1.132 39 F CA -1.413 56.563 58.000 -0.039 0.000 0.931 39 F CB 0.043 39.104 39.000 0.103 0.000 1.279 39 F HN 0.186 nan 8.300 nan 0.000 0.456 40 V N -0.034 119.649 119.914 -0.385 0.000 2.320 40 V HA 0.752 4.872 4.120 0.000 0.000 0.257 40 V C 0.352 175.713 176.094 -1.222 0.000 0.996 40 V CA -0.073 61.822 62.300 -0.675 0.000 0.928 40 V CB 0.486 32.008 31.823 -0.501 0.000 1.169 40 V HN 1.490 nan 8.190 nan 0.000 0.475 41 G N 1.453 109.815 108.800 -0.730 0.000 2.690 41 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 41 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 41 G C 1.140 175.909 174.900 -0.218 0.000 0.793 41 G CA 0.486 45.352 45.100 -0.389 0.000 1.818 41 G HN 2.055 nan 8.290 nan 0.000 0.515 42 G N 1.585 110.254 108.800 -0.219 0.000 2.131 42 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 42 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 42 G C 0.437 175.256 174.900 -0.134 0.000 1.000 42 G CA 0.344 45.380 45.100 -0.106 0.000 0.680 42 G HN 1.017 nan 8.290 nan 0.000 0.514 43 E N -2.213 117.854 120.200 -0.222 0.000 4.209 43 E HA -0.206 4.144 4.350 0.000 0.000 0.398 43 E C 0.736 177.206 176.600 -0.217 0.000 0.551 43 E CA 1.019 57.303 56.400 -0.193 0.000 1.443 43 E CB -1.191 28.442 29.700 -0.111 0.000 1.896 43 E HN 0.697 nan 8.360 nan 0.000 0.371 44 Q N 2.176 121.849 119.800 -0.212 0.000 2.493 44 Q HA -0.028 4.312 4.340 0.000 0.000 0.252 44 Q C -0.065 175.755 176.000 -0.300 0.000 1.343 44 Q CA 1.078 56.758 55.803 -0.204 0.000 0.894 44 Q CB -0.620 28.028 28.738 -0.149 0.000 1.600 44 Q HN 0.243 nan 8.270 nan 0.000 0.533 45 T N -1.459 112.895 114.554 -0.333 0.000 2.761 45 T HA 0.185 4.535 4.350 0.000 0.000 0.262 45 T C 0.124 174.358 174.700 -0.775 0.000 0.968 45 T CA -0.549 61.262 62.100 -0.481 0.000 1.235 45 T CB -0.128 68.496 68.868 -0.408 0.000 0.925 45 T HN 0.114 nan 8.240 nan 0.000 0.545 46 V N 5.306 124.705 119.914 -0.859 0.000 2.384 46 V HA 0.542 4.662 4.120 0.000 0.000 0.287 46 V C -0.025 175.441 176.094 -1.047 0.000 1.020 46 V CA -1.156 60.533 62.300 -1.017 0.000 0.850 46 V CB 0.362 31.634 31.823 -0.918 0.000 0.987 46 V HN 0.767 nan 8.190 nan 0.000 0.436 47 F N 1.600 121.325 119.950 -0.374 0.000 2.375 47 F HA 0.750 5.277 4.527 0.000 0.000 0.317 47 F C 1.400 177.078 175.800 -0.204 0.000 1.124 47 F CA -0.818 57.023 58.000 -0.265 0.000 1.050 47 F CB -0.149 38.762 39.000 -0.148 0.000 1.314 47 F HN 0.645 nan 8.300 nan 0.000 0.511 48 G N -0.124 108.743 108.800 0.111 0.000 2.852 48 G HA2 0.059 4.019 3.960 0.000 0.000 0.228 48 G HA3 0.059 4.019 3.960 0.000 0.000 0.228 48 G C 0.452 175.405 174.900 0.088 0.000 1.227 48 G CA 0.517 45.660 45.100 0.070 0.000 0.854 48 G HN 0.900 nan 8.290 nan 0.000 0.573 49 E N -0.409 119.846 120.200 0.093 0.000 4.773 49 E HA -0.452 3.898 4.350 0.000 0.000 0.186 49 E C 1.462 178.143 176.600 0.136 0.000 1.374 49 E CA 2.231 58.692 56.400 0.101 0.000 2.209 49 E CB -0.984 28.758 29.700 0.070 0.000 1.921 49 E HN 0.709 nan 8.360 nan 0.000 0.303 50 D N -0.034 120.447 120.400 0.135 0.000 2.354 50 D HA -0.052 4.588 4.640 0.000 0.000 0.216 50 D C 1.593 178.030 176.300 0.229 0.000 0.970 50 D CA 1.432 55.532 54.000 0.168 0.000 0.905 50 D CB 0.033 40.940 40.800 0.178 0.000 0.903 50 D HN 0.397 nan 8.370 nan 0.000 0.508 51 A N -0.434 122.507 122.820 0.201 0.000 1.956 51 A HA 0.262 4.582 4.320 0.000 0.000 0.212 51 A C 2.335 180.251 177.584 0.553 0.000 1.188 51 A CA 0.817 53.069 52.037 0.357 0.000 0.675 51 A CB -0.926 18.062 19.000 -0.021 0.000 0.845 51 A HN 0.288 nan 8.150 nan 0.000 0.455 52 G N 0.767 109.756 108.800 0.315 0.000 2.562 52 G HA2 -0.332 3.628 3.960 0.000 0.000 0.223 52 G HA3 -0.332 3.628 3.960 0.000 0.000 0.223 52 G C 1.526 176.562 174.900 0.226 0.000 1.102 52 G CA 1.383 46.624 45.100 0.235 0.000 0.742 52 G HN 0.626 nan 8.290 nan 0.000 0.587 53 K N -0.630 119.942 120.400 0.287 0.000 2.001 53 K HA -0.123 4.198 4.320 0.000 0.000 0.214 53 K C 0.723 177.362 176.600 0.065 0.000 1.050 53 K CA 1.090 57.477 56.287 0.166 0.000 0.934 53 K CB -0.301 32.338 32.500 0.232 0.000 0.718 53 K HN 0.416 nan 8.250 nan 0.000 0.443 54 Y N 0.684 121.017 120.300 0.056 0.000 2.340 54 Y HA 0.214 4.764 4.550 0.000 0.000 0.327 54 Y C 0.988 176.824 175.900 -0.106 0.000 1.321 54 Y CA -0.619 57.406 58.100 -0.124 0.000 1.433 54 Y CB 0.845 39.025 38.460 -0.467 0.000 1.373 54 Y HN 0.132 nan 8.280 nan 0.000 0.538 55 T N -2.508 112.057 114.554 0.020 0.000 2.762 55 T HA 0.731 5.081 4.350 0.000 0.000 0.301 55 T C -1.429 173.254 174.700 -0.029 0.000 1.299 55 T CA -0.979 61.127 62.100 0.010 0.000 1.005 55 T CB 0.858 69.737 68.868 0.020 0.000 1.377 55 T HN 0.614 nan 8.240 nan 0.000 0.504 56 V N -0.398 119.512 119.914 -0.007 0.000 2.680 56 V HA 0.804 4.924 4.120 0.000 0.000 0.309 56 V C -0.954 175.135 176.094 -0.009 0.000 1.052 56 V CA -1.033 61.255 62.300 -0.020 0.000 0.908 56 V CB 1.291 33.106 31.823 -0.014 0.000 1.001 56 V HN 1.056 nan 8.190 nan 0.000 0.431 57 Q N 1.952 121.742 119.800 -0.018 0.000 2.337 57 Q HA 0.868 5.209 4.340 0.000 0.000 0.270 57 Q C -0.536 175.455 176.000 -0.014 0.000 1.043 57 Q CA -0.457 55.339 55.803 -0.011 0.000 0.794 57 Q CB 2.532 31.262 28.738 -0.012 0.000 1.281 57 Q HN 1.175 nan 8.270 nan 0.000 0.446 58 A N 2.070 124.887 122.820 -0.005 0.000 2.532 58 A HA 0.720 5.040 4.320 0.000 0.000 0.290 58 A C -1.323 176.262 177.584 0.001 0.000 1.143 58 A CA -0.701 51.333 52.037 -0.005 0.000 0.728 58 A CB 1.750 20.751 19.000 0.001 0.000 1.317 58 A HN 0.675 nan 8.150 nan 0.000 0.414 59 E N 0.730 120.930 120.200 -0.000 0.000 2.255 59 E HA 0.378 4.728 4.350 0.000 0.000 0.256 59 E C -1.127 175.473 176.600 0.000 0.000 0.887 59 E CA -0.715 55.684 56.400 -0.000 0.000 0.782 59 E CB 1.959 31.654 29.700 -0.008 0.000 1.214 59 E HN 0.435 nan 8.360 nan 0.000 0.417 60 V N 4.168 124.087 119.914 0.009 0.000 2.703 60 V HA -0.165 3.955 4.120 0.000 0.000 0.300 60 V C 1.348 177.413 176.094 -0.048 0.000 1.063 60 V CA 0.702 63.002 62.300 -0.000 0.000 1.240 60 V CB -0.108 31.718 31.823 0.005 0.000 0.845 60 V HN 0.607 nan 8.190 nan 0.000 0.476 61 V N 3.699 123.592 119.914 -0.034 0.000 2.374 61 V HA 0.126 4.246 4.120 0.000 0.000 0.241 61 V C 0.751 176.795 176.094 -0.082 0.000 1.034 61 V CA 1.590 63.867 62.300 -0.038 0.000 1.037 61 V CB -0.044 31.780 31.823 0.003 0.000 0.682 61 V HN 0.997 nan 8.190 nan 0.000 0.463 62 E N -1.988 118.160 120.200 -0.088 0.000 2.416 62 E HA 0.323 4.673 4.350 0.000 0.000 0.280 62 E C -1.630 174.895 176.600 -0.125 0.000 1.055 62 E CA -0.727 55.584 56.400 -0.148 0.000 0.825 62 E CB 1.375 31.063 29.700 -0.019 0.000 1.312 62 E HN 0.351 nan 8.360 nan 0.000 0.452 63 H N -0.047 118.979 119.070 -0.073 0.000 2.492 63 H HA 0.679 5.235 4.556 0.000 0.000 0.345 63 H C -0.195 174.836 175.328 -0.496 0.000 1.136 63 H CA -0.282 55.634 56.048 -0.220 0.000 1.202 63 H CB 1.824 31.488 29.762 -0.164 0.000 1.524 63 H HN 0.598 nan 8.280 nan 0.000 0.506 64 G N 0.949 109.089 108.800 -1.099 0.000 2.574 64 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 64 G HA3 0.473 4.433 3.960 0.000 0.000 0.299 64 G C -0.956 173.324 174.900 -1.033 0.000 1.298 64 G CA -0.849 43.339 45.100 -1.519 0.000 0.952 64 G HN 0.448 nan 8.290 nan 0.000 0.477 65 R N 0.696 120.937 120.500 -0.431 0.000 2.239 65 R HA 0.480 4.821 4.340 0.000 0.000 0.332 65 R C 0.931 177.243 176.300 0.019 0.000 0.988 65 R CA -0.286 55.711 56.100 -0.172 0.000 0.859 65 R CB 0.647 30.873 30.300 -0.123 0.000 1.148 65 R HN 0.703 nan 8.270 nan 0.000 0.482 66 G N 2.401 111.273 108.800 0.120 0.000 2.750 66 G HA2 -0.104 3.856 3.960 0.000 0.000 0.250 66 G HA3 -0.104 3.856 3.960 0.000 0.000 0.250 66 G C -0.486 174.469 174.900 0.091 0.000 1.230 66 G CA -0.357 44.863 45.100 0.200 0.000 0.883 66 G HN 0.460 nan 8.290 nan 0.000 0.573 67 K N -0.066 120.391 120.400 0.096 0.000 2.368 67 K HA 0.204 4.524 4.320 0.000 0.000 0.282 67 K C 0.483 177.116 176.600 0.056 0.000 1.035 67 K CA -0.416 55.913 56.287 0.069 0.000 0.973 67 K CB 0.825 33.369 32.500 0.073 0.000 0.957 67 K HN 0.314 nan 8.250 nan 0.000 0.474 68 K N 3.809 124.230 120.400 0.035 0.000 2.527 68 K HA 0.072 4.392 4.320 0.000 0.000 0.278 68 K C -0.623 176.034 176.600 0.095 0.000 0.981 68 K CA 0.748 57.040 56.287 0.008 0.000 1.009 68 K CB 0.068 32.556 32.500 -0.020 0.000 0.895 68 K HN 0.689 nan 8.250 nan 0.000 0.493 69 I N 5.636 126.262 120.570 0.093 0.000 2.563 69 I HA 0.086 4.256 4.170 0.000 0.000 0.281 69 I C -1.097 175.138 176.117 0.197 0.000 1.110 69 I CA -0.946 60.476 61.300 0.204 0.000 1.073 69 I CB 0.792 38.915 38.000 0.205 0.000 1.215 69 I HN 0.571 nan 8.210 nan 0.000 0.460 70 Y N 6.337 126.675 120.300 0.063 0.000 2.465 70 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 70 Y C 0.588 176.510 175.900 0.036 0.000 1.102 70 Y CA -0.158 57.971 58.100 0.049 0.000 1.358 70 Y CB 0.233 38.709 38.460 0.027 0.000 1.213 70 Y HN 0.312 nan 8.280 nan 0.000 0.525 71 I N 5.973 126.636 120.570 0.155 0.000 2.297 71 I HA 0.346 4.516 4.170 0.000 0.000 0.291 71 I C -0.078 176.088 176.117 0.082 0.000 1.033 71 I CA -0.332 61.018 61.300 0.084 0.000 1.253 71 I CB 0.409 38.425 38.000 0.027 0.000 1.396 71 I HN 0.521 nan 8.210 nan 0.000 0.476 72 R N 6.026 126.571 120.500 0.074 0.000 2.711 72 R HA 0.733 5.073 4.340 0.000 0.000 0.284 72 R C -0.961 175.374 176.300 0.058 0.000 0.968 72 R CA -1.052 55.081 56.100 0.056 0.000 0.924 72 R CB 2.431 32.763 30.300 0.053 0.000 1.162 72 R HN 0.461 nan 8.270 nan 0.000 0.465 73 K N 1.082 121.511 120.400 0.047 0.000 2.480 73 K HA 0.484 4.804 4.320 0.000 0.000 0.258 73 K C -1.794 174.913 176.600 0.178 0.000 0.990 73 K CA -1.006 55.343 56.287 0.103 0.000 0.857 73 K CB 2.403 34.959 32.500 0.092 0.000 1.384 73 K HN 0.528 nan 8.250 nan 0.000 0.446 74 Y N 0.551 120.926 120.300 0.124 0.000 2.294 74 Y HA 0.266 4.816 4.550 0.000 0.000 0.316 74 Y C -2.135 173.895 175.900 0.216 0.000 1.265 74 Y CA -0.701 57.495 58.100 0.160 0.000 1.149 74 Y CB 1.262 39.763 38.460 0.068 0.000 1.293 74 Y HN 0.439 nan 8.280 nan 0.000 0.416 75 K N 4.674 124.915 120.400 -0.266 0.000 2.413 75 K HA 0.569 4.889 4.320 0.000 0.000 0.257 75 K C -0.582 175.621 176.600 -0.662 0.000 0.946 75 K CA -0.860 55.149 56.287 -0.463 0.000 0.823 75 K CB 1.882 34.225 32.500 -0.262 0.000 1.109 75 K HN 0.735 nan 8.250 nan 0.000 0.427 76 S N 0.809 116.065 115.700 -0.740 0.000 2.617 76 S HA 0.558 5.028 4.470 0.000 0.000 0.269 76 S C 1.111 175.659 174.600 -0.086 0.000 1.292 76 S CA 0.410 58.420 58.200 -0.316 0.000 1.010 76 S CB 1.287 64.439 63.200 -0.080 0.000 0.944 76 S HN 0.923 nan 8.310 nan 0.000 0.536 77 G N 0.324 109.143 108.800 0.033 0.000 2.498 77 G HA2 -0.296 3.664 3.960 0.000 0.000 0.229 77 G HA3 -0.296 3.664 3.960 0.000 0.000 0.229 77 G C 0.527 175.443 174.900 0.027 0.000 1.156 77 G CA 0.218 45.334 45.100 0.026 0.000 0.680 77 G HN 1.587 nan 8.290 nan 0.000 0.512 78 V N 2.067 121.984 119.914 0.006 0.000 3.189 78 V HA 0.345 4.465 4.120 0.000 0.000 0.366 78 V C 1.484 177.628 176.094 0.083 0.000 1.313 78 V CA 1.278 63.584 62.300 0.010 0.000 1.302 78 V CB -0.357 31.429 31.823 -0.060 0.000 1.260 78 V HN 0.579 nan 8.190 nan 0.000 0.484 79 Q N 0.570 120.446 119.800 0.127 0.000 1.918 79 Q HA -0.351 3.989 4.340 0.000 0.000 0.390 79 Q C 0.607 176.787 176.000 0.300 0.000 0.761 79 Q CA 2.141 58.054 55.803 0.183 0.000 0.885 79 Q CB -1.287 27.532 28.738 0.135 0.000 3.219 79 Q HN 0.976 nan 8.270 nan 0.000 0.778 80 Y N 0.819 121.169 120.300 0.084 0.000 2.745 80 Y HA -0.263 4.287 4.550 0.000 0.000 0.075 80 Y C -0.519 175.472 175.900 0.151 0.000 1.883 80 Y CA 1.149 59.300 58.100 0.085 0.000 1.216 80 Y CB -0.265 38.219 38.460 0.040 0.000 1.866 80 Y HN 0.367 nan 8.280 nan 0.000 0.294 81 R N 5.999 126.404 120.500 -0.158 0.000 2.538 81 R HA 0.593 4.933 4.340 0.000 0.000 0.292 81 R C -1.027 175.112 176.300 -0.267 0.000 1.008 81 R CA -1.175 54.834 56.100 -0.152 0.000 0.896 81 R CB 1.725 32.012 30.300 -0.021 0.000 1.187 81 R HN 0.336 nan 8.270 nan 0.000 0.440 82 R N 2.771 123.109 120.500 -0.270 0.000 2.412 82 R HA 0.305 4.645 4.340 0.000 0.000 0.304 82 R C -0.546 175.715 176.300 -0.066 0.000 1.066 82 R CA -1.004 54.981 56.100 -0.191 0.000 0.923 82 R CB 1.635 31.784 30.300 -0.252 0.000 1.156 82 R HN 0.414 nan 8.270 nan 0.000 0.513 83 R N 1.301 121.786 120.500 -0.025 0.000 2.346 83 R HA 0.462 4.802 4.340 0.000 0.000 0.311 83 R C -0.882 175.443 176.300 0.042 0.000 0.983 83 R CA -0.057 56.066 56.100 0.038 0.000 0.880 83 R CB 1.036 31.370 30.300 0.058 0.000 1.100 83 R HN 0.715 nan 8.270 nan 0.000 0.453 84 T N 0.707 115.299 114.554 0.064 0.000 3.172 84 T HA 0.531 4.881 4.350 0.000 0.000 0.320 84 T C 0.179 174.881 174.700 0.003 0.000 1.085 84 T CA -0.717 61.399 62.100 0.028 0.000 1.052 84 T CB 1.510 70.389 68.868 0.018 0.000 1.107 84 T HN 0.623 nan 8.240 nan 0.000 0.458 85 G N 1.179 109.931 108.800 -0.080 0.000 2.667 85 G HA2 0.545 4.505 3.960 0.000 0.000 0.250 85 G HA3 0.545 4.505 3.960 0.000 0.000 0.250 85 G C -0.501 174.373 174.900 -0.044 0.000 1.212 85 G CA -0.103 44.868 45.100 -0.216 0.000 0.874 85 G HN 1.365 nan 8.290 nan 0.000 0.561 86 H N -1.427 117.526 119.070 -0.194 0.000 2.938 86 H HA 0.505 5.061 4.556 0.000 0.000 0.273 86 H C -0.899 174.382 175.328 -0.079 0.000 1.380 86 H CA -0.696 55.292 56.048 -0.099 0.000 1.314 86 H CB 0.978 30.710 29.762 -0.050 0.000 1.880 86 H HN 0.928 nan 8.280 nan 0.000 0.489 87 R N 3.079 122.786 120.500 -1.322 0.000 4.167 87 R HA 0.232 4.572 4.340 0.000 0.000 0.253 87 R C -1.890 174.011 176.300 -0.664 0.000 1.057 87 R CA -0.874 54.819 56.100 -0.679 0.000 1.305 87 R CB 0.569 30.714 30.300 -0.258 0.000 1.245 87 R HN 0.643 nan 8.270 nan 0.000 0.550 88 Q N 2.273 121.932 119.800 -0.234 0.000 2.306 88 Q HA 0.338 4.678 4.340 0.000 0.000 0.241 88 Q C -0.609 175.403 176.000 0.021 0.000 0.948 88 Q CA -0.673 55.119 55.803 -0.018 0.000 0.886 88 Q CB 1.031 29.876 28.738 0.178 0.000 1.227 88 Q HN 0.638 nan 8.270 nan 0.000 0.457 89 N N 2.029 120.730 118.700 0.001 0.000 2.508 89 N HA 0.424 5.164 4.740 0.000 0.000 0.285 89 N C -0.942 174.600 175.510 0.053 0.000 1.144 89 N CA -0.031 52.983 53.050 -0.061 0.000 0.978 89 N CB 1.008 39.427 38.487 -0.114 0.000 1.180 89 N HN 0.427 nan 8.380 nan 0.000 0.484 90 F N -1.916 118.034 119.950 -0.000 0.000 2.715 90 F HA 0.586 5.113 4.527 0.000 0.000 0.318 90 F C -1.045 174.794 175.800 0.066 0.000 1.141 90 F CA -0.890 57.122 58.000 0.020 0.000 0.950 90 F CB 1.154 40.172 39.000 0.030 0.000 1.374 90 F HN 0.084 nan 8.300 nan 0.000 0.477 91 T N 1.776 116.655 114.554 0.541 0.000 2.890 91 T HA 0.749 5.100 4.350 0.000 0.000 0.295 91 T C -0.518 174.461 174.700 0.466 0.000 0.993 91 T CA -0.389 62.013 62.100 0.503 0.000 0.979 91 T CB 1.092 70.156 68.868 0.326 0.000 0.967 91 T HN 0.939 nan 8.240 nan 0.000 0.441 92 A N 3.544 126.633 122.820 0.448 0.000 2.327 92 A HA 0.832 5.152 4.320 0.000 0.000 0.283 92 A C -0.136 177.522 177.584 0.125 0.000 1.127 92 A CA -0.533 51.642 52.037 0.231 0.000 0.810 92 A CB -0.223 18.912 19.000 0.225 0.000 1.066 92 A HN 0.897 nan 8.150 nan 0.000 0.492 93 I N -1.350 119.261 120.570 0.068 0.000 2.722 93 I HA 0.600 4.770 4.170 0.000 0.000 0.295 93 I C -0.664 175.461 176.117 0.013 0.000 1.161 93 I CA -0.902 60.422 61.300 0.040 0.000 1.032 93 I CB 2.138 40.167 38.000 0.048 0.000 1.244 93 I HN 0.508 nan 8.210 nan 0.000 0.421 94 K N 5.346 125.748 120.400 0.002 0.000 2.253 94 K HA 0.507 4.827 4.320 0.000 0.000 0.277 94 K C -0.565 176.024 176.600 -0.018 0.000 1.053 94 K CA -0.671 55.610 56.287 -0.011 0.000 0.892 94 K CB 0.611 33.103 32.500 -0.013 0.000 1.102 94 K HN 0.588 nan 8.250 nan 0.000 0.469 95 I N 4.739 125.292 120.570 -0.029 0.000 2.813 95 I HA -0.041 4.129 4.170 0.000 0.000 0.287 95 I C 0.725 176.812 176.117 -0.051 0.000 1.196 95 I CA 0.303 61.576 61.300 -0.044 0.000 1.421 95 I CB 1.025 38.987 38.000 -0.064 0.000 1.365 95 I HN 0.740 nan 8.210 nan 0.000 0.591 96 L N 3.849 125.039 121.223 -0.056 0.000 5.178 96 L HA 0.215 4.555 4.340 0.000 0.000 0.522 96 L C 0.644 177.484 176.870 -0.050 0.000 0.836 96 L CA 0.324 55.133 54.840 -0.052 0.000 2.082 96 L CB -0.776 41.263 42.059 -0.034 0.000 1.748 96 L HN 0.677 nan 8.230 nan 0.000 0.590 97 G N 0.468 109.235 108.800 -0.055 0.000 2.750 97 G HA2 0.265 4.225 3.960 0.000 0.000 0.250 97 G HA3 0.265 4.225 3.960 0.000 0.000 0.250 97 G C 0.700 175.573 174.900 -0.045 0.000 1.230 97 G CA -0.208 44.864 45.100 -0.047 0.000 0.883 97 G HN 0.191 nan 8.290 nan 0.000 0.573 98 I N 0.000 120.550 120.570 -0.033 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 98 I CB 0.000 38.003 38.000 0.006 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494