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 2gj2_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVMKTFDTVE AVRKSDLDDR VYMVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPMIVPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 T N 2.183 116.759 114.554 0.036 0.000 2.901 3 T HA 0.446 4.797 4.350 0.000 0.000 0.301 3 T C -0.374 174.371 174.700 0.075 0.000 1.012 3 T CA 0.757 62.883 62.100 0.043 0.000 1.135 3 T CB 0.071 68.939 68.868 0.000 0.000 0.936 3 T HN 0.630 nan 8.240 nan 0.000 0.539 4 F N 3.239 123.169 119.950 -0.033 0.000 2.427 4 F HA 0.504 5.031 4.527 0.000 0.000 0.346 4 F C -0.022 175.763 175.800 -0.025 0.000 1.120 4 F CA -0.687 57.290 58.000 -0.037 0.000 1.033 4 F CB 1.105 40.075 39.000 -0.051 0.000 1.126 4 F HN 0.431 nan 8.300 nan 0.000 0.462 5 Q N 3.630 122.898 119.800 -0.886 0.000 2.359 5 Q HA 0.547 4.887 4.340 0.000 0.000 0.274 5 Q C -1.444 174.149 176.000 -0.678 0.000 1.074 5 Q CA -0.947 54.523 55.803 -0.556 0.000 0.810 5 Q CB 2.621 31.197 28.738 -0.270 0.000 1.342 5 Q HN 0.770 nan 8.270 nan 0.000 0.427 6 T N 0.482 114.855 114.554 -0.302 0.000 3.047 6 T HA 0.231 4.581 4.350 0.000 0.000 0.340 6 T C -1.384 173.340 174.700 0.040 0.000 1.421 6 T CA -0.500 61.508 62.100 -0.153 0.000 1.090 6 T CB 0.930 69.716 68.868 -0.137 0.000 1.292 6 T HN 0.578 nan 8.240 nan 0.000 0.480 7 D N 1.518 121.943 120.400 0.040 0.000 2.398 7 D HA 0.394 5.034 4.640 0.000 0.000 0.210 7 D C 0.708 177.059 176.300 0.085 0.000 1.094 7 D CA -0.022 54.021 54.000 0.072 0.000 0.839 7 D CB 0.567 41.390 40.800 0.038 0.000 0.963 7 D HN 0.641 nan 8.370 nan 0.000 0.506 8 A N 0.706 123.584 122.820 0.098 0.000 2.293 8 A HA 0.361 4.681 4.320 0.000 0.000 0.302 8 A C 0.152 177.831 177.584 0.158 0.000 1.119 8 A CA -0.574 51.523 52.037 0.101 0.000 0.823 8 A CB 0.747 19.801 19.000 0.089 0.000 1.097 8 A HN -0.161 nan 8.150 nan 0.000 0.491 9 D N -0.070 120.370 120.400 0.067 0.000 2.354 9 D HA 0.478 5.119 4.640 0.000 0.000 0.238 9 D C -0.376 175.970 176.300 0.077 0.000 1.250 9 D CA 1.060 55.035 54.000 -0.042 0.000 0.911 9 D CB 0.366 41.107 40.800 -0.098 0.000 1.163 9 D HN 0.421 nan 8.370 nan 0.000 0.456 10 F N -2.219 117.685 119.950 -0.077 0.000 2.668 10 F HA 0.499 5.026 4.527 0.001 0.000 0.309 10 F C -1.407 174.345 175.800 -0.080 0.000 1.117 10 F CA -1.316 56.641 58.000 -0.072 0.000 0.951 10 F CB 0.736 39.684 39.000 -0.086 0.000 1.323 10 F HN 0.022 nan 8.300 nan 0.000 0.451 11 L N 2.853 124.181 121.223 0.175 0.000 2.334 11 L HA 0.555 4.896 4.340 0.000 0.000 0.277 11 L C -0.634 176.331 176.870 0.160 0.000 1.075 11 L CA -0.809 54.095 54.840 0.106 0.000 0.804 11 L CB 1.603 43.711 42.059 0.083 0.000 1.174 11 L HN 0.597 nan 8.230 nan 0.000 0.438 12 L N 3.504 124.799 121.223 0.121 0.000 2.341 12 L HA 0.633 4.973 4.340 0.000 0.000 0.278 12 L C -0.922 176.042 176.870 0.156 0.000 1.005 12 L CA -0.714 54.154 54.840 0.047 0.000 0.818 12 L CB 2.181 44.152 42.059 -0.147 0.000 1.259 12 L HN 0.284 nan 8.230 nan 0.000 0.418 13 V N 2.137 122.128 119.914 0.128 0.000 2.638 13 V HA 0.926 5.047 4.120 0.000 0.000 0.306 13 V C 0.117 176.328 176.094 0.196 0.000 1.052 13 V CA -0.397 62.009 62.300 0.177 0.000 0.885 13 V CB 1.662 33.544 31.823 0.098 0.000 0.999 13 V HN 0.949 nan 8.190 nan 0.000 0.424 14 G N 2.345 111.277 108.800 0.219 0.000 2.548 14 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 14 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 14 G C -0.522 174.399 174.900 0.035 0.000 1.349 14 G CA 0.186 45.383 45.100 0.161 0.000 0.792 14 G HN 0.551 nan 8.290 nan 0.000 0.481 15 D N -1.337 119.063 120.400 0.000 0.000 2.338 15 D HA 0.058 4.698 4.640 0.000 0.000 0.224 15 D C 0.208 176.450 176.300 -0.096 0.000 0.967 15 D CA 0.472 54.451 54.000 -0.034 0.000 0.896 15 D CB 0.455 41.248 40.800 -0.011 0.000 1.028 15 D HN 0.207 nan 8.370 nan 0.000 0.493 16 D N -0.294 120.035 120.400 -0.119 0.000 2.518 16 D HA 0.082 4.723 4.640 0.000 0.000 0.230 16 D C 0.638 176.690 176.300 -0.413 0.000 1.138 16 D CA 0.032 53.933 54.000 -0.164 0.000 0.964 16 D CB 0.357 41.115 40.800 -0.069 0.000 1.011 16 D HN 0.096 nan 8.370 nan 0.000 0.517 17 T N -1.504 112.688 114.554 -0.604 0.000 3.148 17 T HA -0.029 4.322 4.350 0.000 0.000 0.253 17 T C 1.826 176.182 174.700 -0.573 0.000 1.134 17 T CA 0.147 61.516 62.100 -1.218 0.000 1.051 17 T CB -0.052 68.312 68.868 -0.840 0.000 0.959 17 T HN 0.070 nan 8.240 nan 0.000 0.525 18 S N 2.387 117.931 115.700 -0.260 0.000 2.408 18 S HA -0.230 4.240 4.470 0.000 0.000 0.241 18 S C 1.954 176.536 174.600 -0.029 0.000 1.080 18 S CA 1.797 59.942 58.200 -0.091 0.000 1.109 18 S CB -0.266 62.904 63.200 -0.051 0.000 0.966 18 S HN 0.662 nan 8.310 nan 0.000 0.449 19 R N -1.226 119.274 120.500 0.000 0.000 2.362 19 R HA 0.212 4.552 4.340 0.000 0.000 0.227 19 R C 1.418 177.820 176.300 0.170 0.000 0.905 19 R CA -0.112 56.041 56.100 0.088 0.000 1.067 19 R CB -0.044 30.316 30.300 0.100 0.000 1.078 19 R HN 0.313 nan 8.270 nan 0.000 0.516 20 Y N 2.148 122.357 120.300 -0.152 0.000 2.069 20 Y HA -0.291 4.260 4.550 0.000 0.000 0.278 20 Y C 2.006 177.839 175.900 -0.111 0.000 1.175 20 Y CA 1.223 59.170 58.100 -0.256 0.000 1.134 20 Y CB -0.605 37.400 38.460 -0.758 0.000 0.965 20 Y HN 0.136 nan 8.280 nan 0.000 0.498 21 E N -0.053 120.240 120.200 0.154 0.000 2.038 21 E HA -0.245 4.105 4.350 0.000 0.000 0.195 21 E C 2.079 178.762 176.600 0.138 0.000 1.000 21 E CA 1.543 58.052 56.400 0.181 0.000 0.803 21 E CB -0.362 29.471 29.700 0.221 0.000 0.750 21 E HN 0.736 nan 8.360 nan 0.000 0.448 22 E N 1.360 121.633 120.200 0.123 0.000 2.077 22 E HA -0.163 4.187 4.350 0.000 0.000 0.193 22 E C 2.378 179.055 176.600 0.128 0.000 0.989 22 E CA 1.596 58.060 56.400 0.108 0.000 0.800 22 E CB -0.442 29.308 29.700 0.084 0.000 0.746 22 E HN 0.281 nan 8.360 nan 0.000 0.452 23 V N -0.375 119.628 119.914 0.149 0.000 2.719 23 V HA -0.112 4.008 4.120 0.000 0.000 0.252 23 V C 1.996 178.301 176.094 0.351 0.000 1.065 23 V CA 1.041 63.462 62.300 0.201 0.000 1.086 23 V CB -0.054 31.888 31.823 0.197 0.000 0.700 23 V HN 0.142 nan 8.190 nan 0.000 0.467 24 M N 0.428 120.191 119.600 0.273 0.000 2.229 24 M HA -0.012 4.468 4.480 0.000 0.000 0.264 24 M C 2.122 178.638 176.300 0.359 0.000 1.063 24 M CA 1.657 57.145 55.300 0.313 0.000 1.114 24 M CB -1.191 31.463 32.600 0.089 0.000 1.387 24 M HN 0.364 nan 8.290 nan 0.000 0.420 25 K N -0.043 120.495 120.400 0.229 0.000 2.283 25 K HA -0.073 4.247 4.320 0.000 0.000 0.202 25 K C 1.797 178.499 176.600 0.170 0.000 1.048 25 K CA 1.532 57.924 56.287 0.176 0.000 0.948 25 K CB -0.268 32.302 32.500 0.115 0.000 0.742 25 K HN 0.508 nan 8.250 nan 0.000 0.458 26 T N -1.389 113.263 114.554 0.164 0.000 3.113 26 T HA -0.028 4.323 4.350 0.000 0.000 0.263 26 T C 0.290 174.952 174.700 -0.064 0.000 1.143 26 T CA 0.213 62.323 62.100 0.017 0.000 1.090 26 T CB -0.272 68.549 68.868 -0.080 0.000 0.922 26 T HN -0.132 nan 8.240 nan 0.000 0.521 27 F N 2.157 122.168 119.950 0.101 0.000 2.411 27 F HA 0.388 4.916 4.527 0.000 0.000 0.355 27 F C 1.018 176.880 175.800 0.103 0.000 1.117 27 F CA -1.288 56.782 58.000 0.117 0.000 1.139 27 F CB 1.216 40.369 39.000 0.254 0.000 1.120 27 F HN -0.064 nan 8.300 nan 0.000 0.493 28 D N 0.422 120.933 120.400 0.186 0.000 2.221 28 D HA -0.152 4.488 4.640 0.000 0.000 0.204 28 D C 2.279 178.681 176.300 0.169 0.000 0.982 28 D CA 1.745 55.827 54.000 0.136 0.000 0.857 28 D CB -0.189 40.656 40.800 0.075 0.000 0.934 28 D HN 0.590 nan 8.370 nan 0.000 0.475 29 T N -2.267 112.436 114.554 0.248 0.000 3.023 29 T HA 0.028 4.378 4.350 0.000 0.000 0.266 29 T C 1.054 175.886 174.700 0.219 0.000 1.093 29 T CA -0.079 62.162 62.100 0.235 0.000 1.129 29 T CB -0.179 68.865 68.868 0.292 0.000 0.899 29 T HN -0.156 nan 8.240 nan 0.000 0.491 30 V N 2.858 122.919 119.914 0.246 0.000 2.439 30 V HA 0.153 4.273 4.120 0.000 0.000 0.271 30 V C 1.604 177.746 176.094 0.080 0.000 1.040 30 V CA -0.147 62.236 62.300 0.137 0.000 1.002 30 V CB 0.920 32.832 31.823 0.149 0.000 1.000 30 V HN 0.492 nan 8.190 nan 0.000 0.477 31 E N 3.987 124.206 120.200 0.032 0.000 2.076 31 E HA 0.175 4.525 4.350 0.000 0.000 0.190 31 E C 0.635 177.242 176.600 0.011 0.000 0.979 31 E CA 1.065 57.479 56.400 0.022 0.000 0.807 31 E CB 0.404 30.108 29.700 0.006 0.000 0.761 31 E HN 0.848 nan 8.360 nan 0.000 0.454 32 A N -0.511 122.301 122.820 -0.014 0.000 2.586 32 A HA 0.537 4.857 4.320 0.000 0.000 0.291 32 A C -1.656 175.906 177.584 -0.037 0.000 1.062 32 A CA -0.635 51.396 52.037 -0.011 0.000 0.666 32 A CB 1.951 20.942 19.000 -0.015 0.000 1.281 32 A HN -0.016 nan 8.150 nan 0.000 0.421 33 V N 1.167 121.079 119.914 -0.003 0.000 2.569 33 V HA 0.586 4.706 4.120 0.000 0.000 0.301 33 V C -0.523 175.598 176.094 0.045 0.000 1.044 33 V CA -0.445 61.865 62.300 0.017 0.000 0.874 33 V CB 1.703 33.570 31.823 0.074 0.000 1.002 33 V HN 0.869 nan 8.190 nan 0.000 0.424 34 R N 2.907 123.413 120.500 0.010 0.000 2.534 34 R HA 0.530 4.870 4.340 0.000 0.000 0.301 34 R C -0.606 175.582 176.300 -0.186 0.000 0.961 34 R CA -0.854 55.212 56.100 -0.057 0.000 0.871 34 R CB 2.701 32.961 30.300 -0.067 0.000 1.170 34 R HN 0.650 nan 8.270 nan 0.000 0.446 35 K N 1.706 121.861 120.400 -0.407 0.000 2.298 35 K HA 0.137 4.458 4.320 0.000 0.000 0.280 35 K C -0.017 176.340 176.600 -0.404 0.000 1.032 35 K CA -0.104 55.674 56.287 -0.848 0.000 0.958 35 K CB 1.236 33.152 32.500 -0.973 0.000 0.978 35 K HN 0.470 nan 8.250 nan 0.000 0.472 36 S N 2.129 117.636 115.700 -0.321 0.000 2.562 36 S HA -0.018 4.453 4.470 0.000 0.000 0.281 36 S C 0.665 175.178 174.600 -0.145 0.000 1.333 36 S CA -0.370 57.733 58.200 -0.162 0.000 1.052 36 S CB 0.466 63.612 63.200 -0.091 0.000 0.884 36 S HN 0.785 nan 8.310 nan 0.000 0.506 37 D N 3.602 123.943 120.400 -0.098 0.000 2.350 37 D HA -0.037 4.603 4.640 0.000 0.000 0.213 37 D C 1.527 177.794 176.300 -0.054 0.000 1.031 37 D CA 0.019 53.973 54.000 -0.076 0.000 0.861 37 D CB -0.030 40.734 40.800 -0.061 0.000 0.926 37 D HN 0.440 nan 8.370 nan 0.000 0.520 38 L N 0.872 122.065 121.223 -0.048 0.000 2.200 38 L HA 0.252 4.592 4.340 0.000 0.000 0.200 38 L C -0.460 176.394 176.870 -0.026 0.000 1.072 38 L CA 1.228 56.048 54.840 -0.032 0.000 0.787 38 L CB 0.071 42.115 42.059 -0.025 0.000 0.957 38 L HN -0.134 nan 8.230 nan 0.000 0.459 39 D N -1.576 118.807 120.400 -0.028 0.000 2.686 39 D HA 0.158 4.798 4.640 0.000 0.000 0.249 39 D C -0.006 176.285 176.300 -0.016 0.000 1.260 39 D CA -0.305 53.687 54.000 -0.013 0.000 0.910 39 D CB 0.943 41.745 40.800 0.002 0.000 1.323 39 D HN 0.037 nan 8.370 nan 0.000 0.561 40 D N 2.685 123.077 120.400 -0.013 0.000 2.403 40 D HA -0.069 4.572 4.640 0.000 0.000 0.227 40 D C 1.163 177.497 176.300 0.056 0.000 0.995 40 D CA 0.599 54.595 54.000 -0.006 0.000 0.928 40 D CB 0.293 41.089 40.800 -0.006 0.000 0.887 40 D HN 0.492 nan 8.370 nan 0.000 0.529 41 R N -0.130 120.409 120.500 0.066 0.000 2.300 41 R HA 0.128 4.469 4.340 0.000 0.000 0.199 41 R C 0.211 176.630 176.300 0.199 0.000 0.920 41 R CA 0.094 56.257 56.100 0.106 0.000 1.046 41 R CB 0.964 31.303 30.300 0.066 0.000 0.984 41 R HN -0.048 nan 8.270 nan 0.000 0.493 42 V N 1.126 121.145 119.914 0.175 0.000 2.417 42 V HA 0.340 4.460 4.120 0.000 0.000 0.291 42 V C -0.943 175.282 176.094 0.217 0.000 1.024 42 V CA -0.866 61.554 62.300 0.201 0.000 0.861 42 V CB 1.081 32.954 31.823 0.084 0.000 0.985 42 V HN -0.022 nan 8.190 nan 0.000 0.436 43 Y N 2.505 122.848 120.300 0.073 0.000 2.536 43 Y HA 0.814 5.364 4.550 0.000 0.000 0.347 43 Y C 0.464 176.348 175.900 -0.027 0.000 1.000 43 Y CA -0.742 57.384 58.100 0.044 0.000 1.051 43 Y CB 2.336 40.865 38.460 0.116 0.000 1.259 43 Y HN 0.666 nan 8.280 nan 0.000 0.468 44 M N 1.968 121.605 119.600 0.061 0.000 2.294 44 M HA 0.760 5.240 4.480 0.000 0.000 0.335 44 M C -1.604 174.599 176.300 -0.162 0.000 1.079 44 M CA -0.864 54.400 55.300 -0.061 0.000 0.982 44 M CB 0.829 33.389 32.600 -0.066 0.000 1.651 44 M HN 0.426 nan 8.290 nan 0.000 0.437 45 V N 3.103 122.767 119.914 -0.416 0.000 2.378 45 V HA 0.459 4.579 4.120 0.000 0.000 0.288 45 V C -0.121 175.635 176.094 -0.565 0.000 1.016 45 V CA -1.084 60.850 62.300 -0.610 0.000 0.840 45 V CB 1.063 32.151 31.823 -1.224 0.000 0.994 45 V HN 1.168 nan 8.190 nan 0.000 0.431 46 C N 7.470 126.588 119.300 -0.304 0.000 2.369 46 C HA 0.649 5.109 4.460 0.000 0.000 0.358 46 C C -0.030 174.875 174.990 -0.142 0.000 1.274 46 C CA -0.606 58.298 59.018 -0.189 0.000 1.935 46 C CB -0.717 26.962 27.740 -0.101 0.000 2.431 46 C HN 0.832 nan 8.230 nan 0.000 0.545 47 L N 6.423 127.595 121.223 -0.085 0.000 2.325 47 L HA 0.423 4.764 4.340 0.000 0.000 0.279 47 L C 0.493 177.380 176.870 0.028 0.000 1.054 47 L CA -0.469 54.376 54.840 0.007 0.000 0.804 47 L CB 0.996 43.101 42.059 0.076 0.000 1.200 47 L HN 0.710 nan 8.230 nan 0.000 0.436 48 K N 1.795 122.226 120.400 0.053 0.000 2.440 48 K HA -0.035 4.286 4.320 0.000 0.000 0.270 48 K C 0.016 176.642 176.600 0.042 0.000 0.980 48 K CA -0.027 56.286 56.287 0.044 0.000 0.953 48 K CB 0.327 32.860 32.500 0.055 0.000 0.925 48 K HN 0.506 nan 8.250 nan 0.000 0.497 49 Q N 0.586 120.404 119.800 0.031 0.000 2.286 49 Q HA -0.021 4.320 4.340 0.000 0.000 0.290 49 Q C 0.514 176.533 176.000 0.033 0.000 1.049 49 Q CA 1.034 56.853 55.803 0.027 0.000 0.923 49 Q CB 0.152 28.902 28.738 0.020 0.000 1.183 49 Q HN 0.804 nan 8.270 nan 0.000 0.383 50 G N 2.965 111.785 108.800 0.033 0.000 2.198 50 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 50 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 50 G C -0.276 174.650 174.900 0.044 0.000 1.025 50 G CA 0.381 45.501 45.100 0.033 0.000 0.769 50 G HN 0.549 nan 8.290 nan 0.000 0.507 51 S N -0.423 115.313 115.700 0.060 0.000 2.472 51 S HA 0.735 5.205 4.470 0.000 0.000 0.303 51 S C 0.163 174.825 174.600 0.105 0.000 1.099 51 S CA -0.242 58.008 58.200 0.083 0.000 1.077 51 S CB 1.781 65.043 63.200 0.103 0.000 1.031 51 S HN 0.360 nan 8.310 nan 0.000 0.487 52 T N 3.410 118.026 114.554 0.102 0.000 2.770 52 T HA 0.381 4.732 4.350 0.000 0.000 0.283 52 T C -0.723 174.076 174.700 0.165 0.000 0.988 52 T CA -0.285 61.881 62.100 0.110 0.000 0.957 52 T CB 0.206 69.101 68.868 0.045 0.000 0.930 52 T HN 0.457 nan 8.240 nan 0.000 0.443 53 F N 5.619 125.610 119.950 0.068 0.000 2.438 53 F HA 0.521 5.048 4.527 0.000 0.000 0.356 53 F C 0.052 175.870 175.800 0.030 0.000 1.099 53 F CA -0.576 57.478 58.000 0.091 0.000 1.185 53 F CB 0.519 39.621 39.000 0.170 0.000 1.115 53 F HN 0.338 nan 8.300 nan 0.000 0.526 54 V N 6.452 126.155 119.914 -0.351 0.000 2.531 54 V HA 0.575 4.696 4.120 0.000 0.000 0.301 54 V C -1.288 174.653 176.094 -0.254 0.000 1.034 54 V CA -0.906 61.271 62.300 -0.205 0.000 0.865 54 V CB 1.648 33.411 31.823 -0.100 0.000 0.995 54 V HN 0.732 nan 8.190 nan 0.000 0.424 55 L N 4.633 125.824 121.223 -0.054 0.000 2.301 55 L HA 0.498 4.838 4.340 0.000 0.000 0.278 55 L C 1.085 177.980 176.870 0.043 0.000 1.022 55 L CA -0.288 54.563 54.840 0.018 0.000 0.854 55 L CB 1.107 43.244 42.059 0.130 0.000 1.226 55 L HN 0.788 nan 8.230 nan 0.000 0.429 56 N N 2.327 121.036 118.700 0.015 0.000 2.149 56 N HA -0.142 4.599 4.740 0.000 0.000 0.188 56 N C 1.746 177.271 175.510 0.025 0.000 1.019 56 N CA 1.403 54.460 53.050 0.013 0.000 0.857 56 N CB 0.093 38.581 38.487 0.001 0.000 0.997 56 N HN 0.767 nan 8.380 nan 0.000 0.426 57 G N -0.592 108.227 108.800 0.031 0.000 3.088 57 G HA2 0.410 4.370 3.960 0.000 0.000 0.212 57 G HA3 0.410 4.370 3.960 0.000 0.000 0.212 57 G C 0.620 175.542 174.900 0.036 0.000 1.173 57 G CA 0.247 45.364 45.100 0.029 0.000 0.779 57 G HN 0.536 nan 8.290 nan 0.000 0.540 58 G N -0.113 108.725 108.800 0.063 0.000 2.741 58 G HA2 -0.254 3.707 3.960 0.000 0.000 0.222 58 G HA3 -0.254 3.707 3.960 0.000 0.000 0.222 58 G C 0.905 175.810 174.900 0.008 0.000 1.364 58 G CA -0.224 44.921 45.100 0.076 0.000 0.866 58 G HN 0.320 nan 8.290 nan 0.000 0.555 59 I N 0.575 121.100 120.570 -0.075 0.000 2.264 59 I HA -0.180 3.990 4.170 0.000 0.000 0.248 59 I C 2.611 178.670 176.117 -0.096 0.000 1.111 59 I CA 2.318 63.508 61.300 -0.183 0.000 1.382 59 I CB -0.400 37.451 38.000 -0.248 0.000 1.060 59 I HN 0.657 nan 8.210 nan 0.000 0.418 60 E N 0.747 120.918 120.200 -0.049 0.000 2.130 60 E HA -0.291 4.060 4.350 0.000 0.000 0.196 60 E C 1.954 178.550 176.600 -0.007 0.000 0.998 60 E CA 1.346 57.732 56.400 -0.023 0.000 0.806 60 E CB -0.373 29.322 29.700 -0.008 0.000 0.738 60 E HN 0.541 nan 8.360 nan 0.000 0.459 61 E N -0.018 120.185 120.200 0.005 0.000 2.110 61 E HA -0.189 4.162 4.350 0.000 0.000 0.193 61 E C 1.767 178.393 176.600 0.043 0.000 0.988 61 E CA 0.690 57.108 56.400 0.030 0.000 0.804 61 E CB -0.021 29.708 29.700 0.049 0.000 0.745 61 E HN 0.179 nan 8.360 nan 0.000 0.458 62 L N 1.094 122.327 121.223 0.016 0.000 2.156 62 L HA -0.046 4.294 4.340 0.000 0.000 0.208 62 L C 2.156 179.021 176.870 -0.010 0.000 1.095 62 L CA 1.397 56.245 54.840 0.012 0.000 0.770 62 L CB -0.198 41.819 42.059 -0.070 0.000 0.914 62 L HN 0.019 nan 8.230 nan 0.000 0.439 63 R N -1.091 119.396 120.500 -0.022 0.000 2.092 63 R HA -0.087 4.253 4.340 0.000 0.000 0.231 63 R C 2.170 178.485 176.300 0.026 0.000 1.119 63 R CA 1.299 57.400 56.100 0.000 0.000 0.970 63 R CB -0.430 29.866 30.300 -0.007 0.000 0.864 63 R HN 0.347 nan 8.270 nan 0.000 0.440 64 L N 0.592 121.830 121.223 0.024 0.000 2.027 64 L HA -0.151 4.190 4.340 0.000 0.000 0.206 64 L C 2.366 179.262 176.870 0.043 0.000 1.074 64 L CA 1.160 56.018 54.840 0.030 0.000 0.745 64 L CB -0.406 41.667 42.059 0.025 0.000 0.898 64 L HN 0.157 nan 8.230 nan 0.000 0.433 65 L N -1.129 120.129 121.223 0.058 0.000 2.083 65 L HA -0.195 4.145 4.340 0.000 0.000 0.209 65 L C 2.550 179.468 176.870 0.080 0.000 1.083 65 L CA 1.537 56.422 54.840 0.074 0.000 0.752 65 L CB -0.737 41.394 42.059 0.121 0.000 0.899 65 L HN 0.277 nan 8.230 nan 0.000 0.433 66 T N -1.050 113.553 114.554 0.082 0.000 3.067 66 T HA 0.102 4.452 4.350 0.000 0.000 0.257 66 T C 1.285 176.047 174.700 0.104 0.000 1.105 66 T CA 0.811 62.981 62.100 0.116 0.000 1.104 66 T CB -0.088 68.861 68.868 0.134 0.000 0.925 66 T HN 0.611 nan 8.240 nan 0.000 0.498 67 G N 1.954 110.797 108.800 0.071 0.000 2.198 67 G HA2 -0.206 3.755 3.960 0.000 0.000 0.260 67 G HA3 -0.206 3.755 3.960 0.000 0.000 0.260 67 G C -0.217 174.716 174.900 0.055 0.000 1.025 67 G CA 0.409 45.541 45.100 0.052 0.000 0.769 67 G HN 0.609 nan 8.290 nan 0.000 0.507 68 D N -0.048 120.399 120.400 0.078 0.000 2.440 68 D HA 0.518 5.158 4.640 0.000 0.000 0.252 68 D C 1.577 177.911 176.300 0.057 0.000 1.180 68 D CA 0.184 54.231 54.000 0.080 0.000 0.894 68 D CB 0.758 41.654 40.800 0.161 0.000 1.111 68 D HN 0.202 nan 8.370 nan 0.000 0.544 69 S N 1.442 117.162 115.700 0.033 0.000 2.465 69 S HA -0.190 4.281 4.470 0.000 0.000 0.241 69 S C 1.602 176.213 174.600 0.018 0.000 1.000 69 S CA 1.584 59.796 58.200 0.020 0.000 0.964 69 S CB -0.465 62.743 63.200 0.013 0.000 0.763 69 S HN 0.516 nan 8.310 nan 0.000 0.512 70 T N -0.675 113.896 114.554 0.030 0.000 3.044 70 T HA 0.288 4.639 4.350 0.000 0.000 0.250 70 T C 0.759 175.482 174.700 0.037 0.000 1.081 70 T CA -0.451 61.666 62.100 0.028 0.000 1.040 70 T CB -0.458 68.427 68.868 0.028 0.000 0.962 70 T HN 0.323 nan 8.240 nan 0.000 0.506 71 L N 2.493 123.753 121.223 0.062 0.000 2.653 71 L HA 0.300 4.640 4.340 0.000 0.000 0.288 71 L C -0.190 176.658 176.870 -0.037 0.000 1.243 71 L CA 0.957 55.826 54.840 0.049 0.000 0.906 71 L CB -0.481 41.579 42.059 0.002 0.000 1.154 71 L HN 0.421 nan 8.230 nan 0.000 0.498 72 E N 3.872 124.043 120.200 -0.048 0.000 2.393 72 E HA 0.651 5.001 4.350 0.000 0.000 0.273 72 E C -1.258 175.263 176.600 -0.133 0.000 0.918 72 E CA -0.649 55.697 56.400 -0.090 0.000 0.773 72 E CB 2.229 31.904 29.700 -0.040 0.000 1.275 72 E HN 0.674 nan 8.360 nan 0.000 0.451 73 I N 1.790 122.238 120.570 -0.203 0.000 2.608 73 I HA 0.494 4.664 4.170 0.000 0.000 0.295 73 I C -1.743 174.300 176.117 -0.123 0.000 1.049 73 I CA -0.608 60.549 61.300 -0.239 0.000 1.063 73 I CB 1.592 39.230 38.000 -0.603 0.000 1.248 73 I HN 0.447 nan 8.210 nan 0.000 0.424 74 Q N 8.577 128.378 119.800 0.001 0.000 2.414 74 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 74 Q C -2.737 173.344 176.000 0.135 0.000 0.974 74 Q CA -1.853 53.983 55.803 0.057 0.000 0.723 74 Q CB 1.847 30.616 28.738 0.051 0.000 1.281 74 Q HN 0.295 nan 8.270 nan 0.000 0.470 75 P HA 0.090 nan 4.420 nan 0.000 0.269 75 P C -0.090 177.285 177.300 0.125 0.000 1.215 75 P CA -0.153 63.062 63.100 0.192 0.000 0.780 75 P CB 0.729 32.529 31.700 0.166 0.000 0.898 76 M N 3.425 123.093 119.600 0.114 0.000 2.357 76 M HA 0.182 4.663 4.480 0.000 0.000 0.266 76 M C 0.801 177.131 176.300 0.049 0.000 1.095 76 M CA 0.669 56.009 55.300 0.067 0.000 1.156 76 M CB -0.775 31.854 32.600 0.048 0.000 1.365 76 M HN 0.364 nan 8.290 nan 0.000 0.447 77 I N 0.403 121.004 120.570 0.051 0.000 8.654 77 I HA -0.117 4.053 4.170 0.000 0.000 0.126 77 I C -0.642 175.489 176.117 0.024 0.000 1.837 77 I CA -0.047 61.273 61.300 0.034 0.000 2.076 77 I CB -2.434 nan 38.000 nan 0.000 3.830 77 I HN -0.015 nan 8.210 nan 0.000 0.181 78 V N 6.733 126.659 119.914 0.020 0.000 2.656 78 V HA 0.740 4.860 4.120 0.000 0.000 0.307 78 V C -1.846 174.255 176.094 0.011 0.000 1.051 78 V CA -1.619 60.690 62.300 0.014 0.000 0.893 78 V CB 1.814 33.645 31.823 0.013 0.000 0.999 78 V HN 1.084 nan 8.190 nan 0.000 0.426 79 P HA 0.367 nan 4.420 nan 0.000 0.263 79 P C -0.062 177.242 177.300 0.006 0.000 1.247 79 P CA 0.958 64.062 63.100 0.006 0.000 0.876 79 P CB -0.121 31.582 31.700 0.005 0.000 0.928 80 T N 0.000 114.557 114.554 0.006 0.000 3.816 80 T HA 0.000 4.350 4.350 0.000 0.000 0.228 80 T CA 0.000 62.103 62.100 0.005 0.000 1.349 80 T CB 0.000 68.871 68.868 0.005 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658