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 2h5k_1_B DATA FIRST_RESID 57 DATA SEQUENCE PHPWFFGKIP RAKAEEMLSK QRHDGAFLIR ESESAPGDFS LSVKFGNDVQ DATA SEQUENCE HFKVLRDGAG KYFLWVVKFN SLNELVDYHR STSVSRNQQI FLRDIE 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.126 177.300 -0.290 0.000 1.155 57 P CA 0.000 63.011 63.100 -0.149 0.000 0.800 57 P CB 0.000 31.647 31.700 -0.089 0.000 0.726 58 H N 0.407 119.283 119.070 -0.323 0.000 3.287 58 H HA 0.218 4.779 4.556 0.009 0.000 0.330 58 H C -2.259 172.705 175.328 -0.608 0.000 1.064 58 H CA -0.558 55.158 56.048 -0.554 0.000 1.544 58 H CB 3.060 32.331 29.762 -0.818 0.000 1.918 58 H HN 0.044 nan 8.280 nan 0.000 0.477 59 P HA -0.072 nan 4.420 nan 0.000 0.236 59 P C 0.961 178.061 177.300 -0.334 0.000 1.172 59 P CA 0.843 63.756 63.100 -0.312 0.000 0.759 59 P CB -0.025 31.597 31.700 -0.129 0.000 0.843 60 W N -3.168 118.015 121.300 -0.196 0.000 2.725 60 W HA 0.318 4.983 4.660 0.009 0.000 0.336 60 W C -0.444 176.012 176.519 -0.106 0.000 1.012 60 W CA -0.471 56.706 57.345 -0.280 0.000 1.566 60 W CB -0.341 28.946 29.460 -0.289 0.000 1.068 60 W HN -0.251 nan 8.180 nan 0.000 0.546 61 F N 2.406 122.069 119.950 -0.479 0.000 2.359 61 F HA 0.394 4.926 4.527 0.009 0.000 0.355 61 F C -0.364 175.333 175.800 -0.171 0.000 1.132 61 F CA -2.578 55.276 58.000 -0.244 0.000 1.246 61 F CB -0.730 37.905 39.000 -0.608 0.000 1.569 61 F HN -0.226 nan 8.300 nan 0.000 0.561 62 F N 3.490 123.486 119.950 0.077 0.000 2.740 62 F HA 0.213 4.740 4.527 -0.000 0.000 0.294 62 F C 1.762 177.437 175.800 -0.209 0.000 1.225 62 F CA 0.316 58.256 58.000 -0.100 0.000 1.426 62 F CB -0.555 38.456 39.000 0.018 0.000 1.021 62 F HN 0.675 nan 8.300 nan 0.000 0.508 63 G N 1.155 109.658 108.800 -0.495 0.000 2.629 63 G HA2 -0.405 3.560 3.960 0.008 0.000 0.335 63 G HA3 -0.405 3.560 3.960 0.008 0.000 0.335 63 G C 0.263 175.223 174.900 0.100 0.000 1.347 63 G CA -0.100 44.787 45.100 -0.356 0.000 0.979 63 G HN 0.389 nan 8.290 nan 0.000 0.534 64 K N 1.110 121.542 120.400 0.055 0.000 2.315 64 K HA 0.463 4.788 4.320 0.008 0.000 0.291 64 K C 0.352 176.981 176.600 0.048 0.000 1.074 64 K CA 0.180 56.507 56.287 0.067 0.000 0.936 64 K CB -0.442 32.077 32.500 0.031 0.000 1.049 64 K HN 0.774 nan 8.250 nan 0.000 0.471 65 I N 1.596 122.206 120.570 0.067 0.000 3.006 65 I HA 0.545 4.720 4.170 0.008 0.000 0.306 65 I C -2.931 173.208 176.117 0.037 0.000 1.250 65 I CA -2.995 58.325 61.300 0.033 0.000 0.996 65 I CB 2.524 40.538 38.000 0.022 0.000 1.261 65 I HN 0.360 nan 8.210 nan 0.000 0.442 66 P HA 0.247 nan 4.420 nan 0.000 0.271 66 P C 0.172 177.483 177.300 0.019 0.000 1.216 66 P CA -0.340 62.764 63.100 0.008 0.000 0.776 66 P CB 0.894 32.592 31.700 -0.004 0.000 0.881 67 R N 3.419 123.914 120.500 -0.007 0.000 2.103 67 R HA -0.249 4.096 4.340 0.008 0.000 0.242 67 R C 1.711 178.027 176.300 0.027 0.000 1.142 67 R CA 2.201 58.280 56.100 -0.035 0.000 0.960 67 R CB -0.800 29.409 30.300 -0.152 0.000 0.858 67 R HN 0.551 nan 8.270 nan 0.000 0.439 68 A N 1.359 124.187 122.820 0.014 0.000 1.851 68 A HA -0.239 4.086 4.320 0.008 0.000 0.216 68 A C 2.077 179.685 177.584 0.040 0.000 1.195 68 A CA 1.911 53.966 52.037 0.030 0.000 0.622 68 A CB -0.635 18.372 19.000 0.011 0.000 0.831 68 A HN 0.322 nan 8.150 nan 0.000 0.444 69 K N 0.080 120.493 120.400 0.021 0.000 2.034 69 K HA -0.179 4.146 4.320 0.008 0.000 0.214 69 K C 2.025 178.642 176.600 0.029 0.000 1.051 69 K CA 2.130 58.421 56.287 0.007 0.000 0.931 69 K CB -0.819 31.669 32.500 -0.020 0.000 0.715 69 K HN 0.406 nan 8.250 nan 0.000 0.446 70 A N 0.744 123.606 122.820 0.070 0.000 1.841 70 A HA -0.247 4.078 4.320 0.008 0.000 0.216 70 A C 2.059 179.722 177.584 0.133 0.000 1.199 70 A CA 2.163 54.275 52.037 0.125 0.000 0.621 70 A CB -0.915 18.213 19.000 0.212 0.000 0.835 70 A HN 0.550 nan 8.150 nan 0.000 0.445 71 E N -0.800 119.501 120.200 0.169 0.000 2.136 71 E HA -0.302 4.053 4.350 0.008 0.000 0.202 71 E C 2.071 178.724 176.600 0.087 0.000 1.019 71 E CA 1.670 58.158 56.400 0.147 0.000 0.819 71 E CB -0.165 29.629 29.700 0.157 0.000 0.739 71 E HN 0.816 nan 8.360 nan 0.000 0.458 72 E N 0.602 120.840 120.200 0.063 0.000 2.007 72 E HA -0.242 4.113 4.350 0.008 0.000 0.194 72 E C 2.197 178.818 176.600 0.034 0.000 0.999 72 E CA 1.239 57.661 56.400 0.037 0.000 0.811 72 E CB -0.137 29.574 29.700 0.018 0.000 0.762 72 E HN 0.186 nan 8.360 nan 0.000 0.450 73 M N 0.700 120.317 119.600 0.029 0.000 2.088 73 M HA -0.244 4.241 4.480 0.008 0.000 0.256 73 M C 2.228 178.559 176.300 0.052 0.000 1.071 73 M CA 1.727 57.042 55.300 0.026 0.000 1.097 73 M CB -0.180 32.425 32.600 0.007 0.000 1.315 73 M HN 0.217 nan 8.290 nan 0.000 0.406 74 L N 0.015 121.285 121.223 0.078 0.000 2.042 74 L HA -0.204 4.141 4.340 0.008 0.000 0.210 74 L C 2.599 179.510 176.870 0.069 0.000 1.076 74 L CA 1.682 56.576 54.840 0.090 0.000 0.749 74 L CB -1.145 40.983 42.059 0.114 0.000 0.893 74 L HN 0.523 nan 8.230 nan 0.000 0.432 75 S N -0.780 114.955 115.700 0.058 0.000 2.488 75 S HA -0.148 4.327 4.470 0.008 0.000 0.246 75 S C 1.731 176.347 174.600 0.026 0.000 0.992 75 S CA 0.810 59.036 58.200 0.042 0.000 0.963 75 S CB -0.227 62.996 63.200 0.038 0.000 0.754 75 S HN 0.368 nan 8.310 nan 0.000 0.519 76 K N 0.560 120.975 120.400 0.026 0.000 2.121 76 K HA 0.217 4.542 4.320 0.008 0.000 0.203 76 K C 0.767 177.368 176.600 0.002 0.000 1.041 76 K CA 0.293 56.587 56.287 0.011 0.000 0.969 76 K CB -0.693 31.814 32.500 0.012 0.000 0.799 76 K HN 0.347 nan 8.250 nan 0.000 0.456 77 Q N 1.745 121.557 119.800 0.020 0.000 2.431 77 Q HA -0.140 4.205 4.340 0.008 0.000 0.349 77 Q C 0.679 176.655 176.000 -0.041 0.000 1.119 77 Q CA 0.799 56.609 55.803 0.012 0.000 1.065 77 Q CB 0.204 28.982 28.738 0.066 0.000 1.149 77 Q HN 0.288 nan 8.270 nan 0.000 0.403 78 R N 2.086 122.495 120.500 -0.152 0.000 2.752 78 R HA 0.202 4.547 4.340 0.008 0.000 0.279 78 R C -0.360 175.635 176.300 -0.509 0.000 1.212 78 R CA -0.079 55.841 56.100 -0.301 0.000 1.169 78 R CB 0.250 30.339 30.300 -0.352 0.000 1.286 78 R HN 0.368 nan 8.270 nan 0.000 0.564 79 H N 0.233 119.329 119.070 0.042 0.000 2.974 79 H HA 0.242 4.802 4.556 0.006 0.000 0.366 79 H C -0.963 174.404 175.328 0.064 0.000 1.155 79 H CA -1.056 55.020 56.048 0.046 0.000 1.186 79 H CB 1.828 31.627 29.762 0.063 0.000 1.799 79 H HN 0.127 nan 8.280 nan 0.000 0.541 80 D N 0.544 121.057 120.400 0.189 0.000 2.389 80 D HA 0.303 4.948 4.640 0.008 0.000 0.247 80 D C 1.314 177.756 176.300 0.238 0.000 1.128 80 D CA 1.176 55.275 54.000 0.164 0.000 0.884 80 D CB 1.507 42.334 40.800 0.046 0.000 1.194 80 D HN 0.908 nan 8.370 nan 0.000 0.441 81 G N 1.029 110.000 108.800 0.285 0.000 2.179 81 G HA2 -0.175 3.790 3.960 0.008 0.000 0.220 81 G HA3 -0.175 3.790 3.960 0.008 0.000 0.220 81 G C 0.442 175.542 174.900 0.333 0.000 0.990 81 G CA 0.043 45.289 45.100 0.243 0.000 0.646 81 G HN 0.814 nan 8.290 nan 0.000 0.517 82 A N 0.525 123.531 122.820 0.310 0.000 2.491 82 A HA 0.672 4.997 4.320 0.008 0.000 0.261 82 A C 0.126 177.919 177.584 0.349 0.000 1.101 82 A CA 0.903 53.120 52.037 0.301 0.000 0.772 82 A CB -0.362 18.762 19.000 0.208 0.000 1.043 82 A HN 1.737 nan 8.150 nan 0.000 0.501 83 F N 1.217 121.247 119.950 0.134 0.000 2.790 83 F HA 0.866 5.400 4.527 0.013 0.000 0.337 83 F C -1.115 174.810 175.800 0.209 0.000 1.163 83 F CA -2.012 56.073 58.000 0.140 0.000 0.997 83 F CB 1.069 40.106 39.000 0.062 0.000 1.437 83 F HN 0.720 nan 8.300 nan 0.000 0.512 84 L N -0.300 121.004 121.223 0.135 0.000 2.789 84 L HA 0.640 4.985 4.340 0.008 0.000 0.258 84 L C -2.250 174.873 176.870 0.422 0.000 0.966 84 L CA -0.946 54.008 54.840 0.189 0.000 0.916 84 L CB 1.682 43.917 42.059 0.295 0.000 1.475 84 L HN 0.620 nan 8.230 nan 0.000 0.418 85 I N 2.390 123.289 120.570 0.549 0.000 2.382 85 I HA 0.554 4.729 4.170 0.008 0.000 0.285 85 I C 0.077 176.596 176.117 0.671 0.000 1.007 85 I CA -0.188 61.434 61.300 0.536 0.000 1.142 85 I CB 1.259 39.523 38.000 0.440 0.000 1.289 85 I HN 0.918 nan 8.210 nan 0.000 0.453 86 R N 4.022 124.849 120.500 0.544 0.000 2.797 86 R HA 0.657 5.002 4.340 0.008 0.000 0.251 86 R C -0.377 176.205 176.300 0.471 0.000 1.107 86 R CA -0.869 55.533 56.100 0.503 0.000 1.084 86 R CB 1.712 32.212 30.300 0.334 0.000 1.205 86 R HN 0.407 nan 8.270 nan 0.000 0.515 87 E N 1.203 121.601 120.200 0.330 0.000 2.200 87 E HA 0.064 4.419 4.350 0.008 0.000 0.283 87 E C -0.639 175.997 176.600 0.059 0.000 1.015 87 E CA -0.334 56.147 56.400 0.135 0.000 0.819 87 E CB 1.428 31.173 29.700 0.075 0.000 1.081 87 E HN 0.550 nan 8.360 nan 0.000 0.397 88 S N 3.398 119.098 115.700 -0.001 0.000 2.558 88 S HA -0.084 4.391 4.470 0.008 0.000 0.291 88 S C 0.783 175.369 174.600 -0.025 0.000 1.306 88 S CA 0.450 58.644 58.200 -0.011 0.000 1.056 88 S CB 0.600 63.778 63.200 -0.037 0.000 0.836 88 S HN 0.591 nan 8.310 nan 0.000 0.504 89 E N 2.945 123.131 120.200 -0.024 0.000 2.057 89 E HA -0.017 4.338 4.350 0.008 0.000 0.190 89 E C 2.185 178.766 176.600 -0.032 0.000 0.969 89 E CA 0.900 57.285 56.400 -0.026 0.000 0.812 89 E CB -0.422 29.262 29.700 -0.027 0.000 0.777 89 E HN 0.702 nan 8.360 nan 0.000 0.455 90 S N 1.214 116.892 115.700 -0.036 0.000 2.502 90 S HA -0.114 4.361 4.470 0.008 0.000 0.219 90 S C 1.041 175.620 174.600 -0.034 0.000 1.064 90 S CA 1.006 59.186 58.200 -0.034 0.000 1.173 90 S CB -0.341 62.836 63.200 -0.037 0.000 1.118 90 S HN 0.235 nan 8.310 nan 0.000 0.406 91 A N 3.348 126.146 122.820 -0.037 0.000 2.415 91 A HA 0.595 4.920 4.320 0.008 0.000 0.309 91 A C -2.360 175.191 177.584 -0.056 0.000 1.356 91 A CA -1.540 50.473 52.037 -0.040 0.000 0.998 91 A CB -0.211 18.768 19.000 -0.036 0.000 1.145 91 A HN 0.461 nan 8.150 nan 0.000 0.545 92 P HA 0.213 nan 4.420 nan 0.000 0.272 92 P C 1.434 178.667 177.300 -0.111 0.000 1.243 92 P CA 1.453 64.506 63.100 -0.078 0.000 0.803 92 P CB 0.508 32.175 31.700 -0.054 0.000 0.974 93 G N -0.539 108.165 108.800 -0.161 0.000 3.163 93 G HA2 -0.248 3.717 3.960 0.008 0.000 0.227 93 G HA3 -0.248 3.717 3.960 0.008 0.000 0.227 93 G C -0.132 174.544 174.900 -0.374 0.000 1.300 93 G CA 0.381 45.356 45.100 -0.209 0.000 0.867 93 G HN 0.610 nan 8.290 nan 0.000 0.533 94 D N 1.506 121.768 120.400 -0.230 0.000 2.389 94 D HA 0.461 5.106 4.640 0.008 0.000 0.247 94 D C 0.237 176.412 176.300 -0.208 0.000 1.128 94 D CA 0.289 54.201 54.000 -0.147 0.000 0.884 94 D CB 0.531 41.303 40.800 -0.046 0.000 1.194 94 D HN 0.173 nan 8.370 nan 0.000 0.441 95 F N 0.397 120.393 119.950 0.077 0.000 2.377 95 F HA 0.302 4.834 4.527 0.008 0.000 0.328 95 F C 1.118 176.984 175.800 0.110 0.000 1.094 95 F CA -0.578 57.490 58.000 0.114 0.000 1.093 95 F CB 1.238 40.304 39.000 0.110 0.000 1.214 95 F HN 0.046 nan 8.300 nan 0.000 0.518 96 S N 1.353 117.254 115.700 0.335 0.000 2.566 96 S HA 0.701 5.176 4.470 0.008 0.000 0.298 96 S C -1.649 173.152 174.600 0.335 0.000 1.083 96 S CA -0.571 57.793 58.200 0.274 0.000 0.978 96 S CB 1.306 64.623 63.200 0.194 0.000 1.073 96 S HN 0.501 nan 8.310 nan 0.000 0.491 97 L N 3.597 125.033 121.223 0.356 0.000 2.294 97 L HA 0.630 4.975 4.340 0.008 0.000 0.283 97 L C -0.656 176.489 176.870 0.458 0.000 1.015 97 L CA 0.131 55.197 54.840 0.378 0.000 0.831 97 L CB 1.044 43.272 42.059 0.282 0.000 1.217 97 L HN 0.523 nan 8.230 nan 0.000 0.420 98 S N 3.911 119.862 115.700 0.418 0.000 2.462 98 S HA 0.857 5.332 4.470 0.008 0.000 0.294 98 S C -0.718 174.047 174.600 0.274 0.000 1.144 98 S CA -0.523 57.857 58.200 0.301 0.000 1.088 98 S CB 1.499 64.917 63.200 0.363 0.000 1.009 98 S HN 0.456 nan 8.310 nan 0.000 0.484 99 V N 3.259 123.289 119.914 0.193 0.000 2.888 99 V HA 0.448 4.573 4.120 0.008 0.000 0.309 99 V C -0.290 175.921 176.094 0.196 0.000 1.114 99 V CA -1.028 61.421 62.300 0.248 0.000 0.940 99 V CB 2.188 34.161 31.823 0.252 0.000 1.021 99 V HN 0.775 nan 8.190 nan 0.000 0.426 100 K N 2.932 123.461 120.400 0.215 0.000 2.205 100 K HA 0.599 4.924 4.320 0.008 0.000 0.279 100 K C -1.831 174.946 176.600 0.295 0.000 1.027 100 K CA -0.298 56.107 56.287 0.196 0.000 0.932 100 K CB 0.968 33.557 32.500 0.148 0.000 1.032 100 K HN 0.574 nan 8.250 nan 0.000 0.466 101 F N 4.126 124.118 119.950 0.071 0.000 3.152 101 F HA 0.305 4.836 4.527 0.008 0.000 0.367 101 F C 0.013 175.844 175.800 0.051 0.000 1.272 101 F CA 0.740 58.781 58.000 0.068 0.000 1.172 101 F CB 0.888 39.935 39.000 0.078 0.000 1.552 101 F HN 0.914 nan 8.300 nan 0.000 0.616 102 G N 4.941 113.581 108.800 -0.267 0.000 2.509 102 G HA2 -0.335 3.630 3.960 0.008 0.000 0.259 102 G HA3 -0.335 3.630 3.960 0.008 0.000 0.259 102 G C 0.395 175.267 174.900 -0.046 0.000 1.169 102 G CA 0.151 45.134 45.100 -0.193 0.000 0.953 102 G HN 0.615 nan 8.290 nan 0.000 0.563 103 N N 2.705 121.396 118.700 -0.014 0.000 2.362 103 N HA 0.166 4.911 4.740 0.008 0.000 0.204 103 N C -0.372 175.159 175.510 0.036 0.000 1.166 103 N CA 1.135 54.190 53.050 0.009 0.000 0.831 103 N CB 0.017 38.508 38.487 0.005 0.000 1.008 103 N HN 0.538 nan 8.380 nan 0.000 0.472 104 D N -0.794 119.644 120.400 0.063 0.000 2.614 104 D HA 0.408 5.053 4.640 0.008 0.000 0.264 104 D C -0.338 176.013 176.300 0.085 0.000 1.092 104 D CA -0.534 53.510 54.000 0.073 0.000 1.071 104 D CB 1.875 42.726 40.800 0.086 0.000 1.443 104 D HN -0.348 nan 8.370 nan 0.000 0.528 105 V N 0.907 120.851 119.914 0.049 0.000 2.498 105 V HA 0.232 4.357 4.120 0.008 0.000 0.283 105 V C -0.520 175.480 176.094 -0.157 0.000 1.015 105 V CA -0.697 61.605 62.300 0.003 0.000 0.867 105 V CB 1.309 33.136 31.823 0.007 0.000 1.025 105 V HN 0.332 nan 8.190 nan 0.000 0.441 106 Q N 3.324 123.053 119.800 -0.118 0.000 2.256 106 Q HA 0.594 4.939 4.340 0.008 0.000 0.232 106 Q C -0.732 174.982 176.000 -0.478 0.000 0.965 106 Q CA -0.584 55.065 55.803 -0.257 0.000 0.908 106 Q CB 1.368 30.044 28.738 -0.103 0.000 1.209 106 Q HN 0.690 nan 8.270 nan 0.000 0.489 107 H N 0.188 119.108 119.070 -0.249 0.000 2.747 107 H HA 0.504 5.064 4.556 0.008 0.000 0.371 107 H C -1.202 173.774 175.328 -0.586 0.000 1.161 107 H CA -0.501 55.460 56.048 -0.144 0.000 1.167 107 H CB 1.151 30.880 29.762 -0.055 0.000 1.732 107 H HN 0.450 nan 8.280 nan 0.000 0.544 108 F N 0.494 120.546 119.950 0.170 0.000 2.574 108 F HA 0.249 4.780 4.527 0.008 0.000 0.313 108 F C 0.375 176.232 175.800 0.095 0.000 1.130 108 F CA -0.844 57.216 58.000 0.100 0.000 0.936 108 F CB 1.887 40.930 39.000 0.073 0.000 1.219 108 F HN 0.180 nan 8.300 nan 0.000 0.445 109 K N 2.083 122.587 120.400 0.173 0.000 2.368 109 K HA 0.421 4.746 4.320 0.008 0.000 0.282 109 K C -0.755 175.896 176.600 0.084 0.000 1.035 109 K CA -0.235 56.113 56.287 0.102 0.000 0.973 109 K CB 0.883 33.402 32.500 0.031 0.000 0.957 109 K HN 0.510 nan 8.250 nan 0.000 0.474 110 V N 7.293 127.260 119.914 0.089 0.000 2.313 110 V HA 0.106 4.231 4.120 0.008 0.000 0.252 110 V C 0.356 176.386 176.094 -0.106 0.000 1.112 110 V CA -0.421 61.902 62.300 0.038 0.000 0.984 110 V CB -0.191 31.735 31.823 0.171 0.000 1.157 110 V HN 0.646 nan 8.190 nan 0.000 0.493 111 L N 5.612 126.622 121.223 -0.355 0.000 2.452 111 L HA 0.522 4.867 4.340 0.008 0.000 0.267 111 L C 0.474 176.946 176.870 -0.663 0.000 1.188 111 L CA -0.168 54.321 54.840 -0.585 0.000 0.821 111 L CB 0.278 41.739 42.059 -0.998 0.000 1.102 111 L HN 0.524 nan 8.230 nan 0.000 0.470 112 R N 0.588 120.860 120.500 -0.380 0.000 2.673 112 R HA 0.360 4.705 4.340 0.008 0.000 0.281 112 R C -1.366 174.977 176.300 0.072 0.000 0.991 112 R CA -0.915 55.061 56.100 -0.207 0.000 0.896 112 R CB 2.123 32.224 30.300 -0.331 0.000 1.201 112 R HN 0.679 nan 8.270 nan 0.000 0.457 113 D N 0.939 121.471 120.400 0.219 0.000 2.564 113 D HA 0.196 4.841 4.640 0.008 0.000 0.273 113 D C 1.167 177.502 176.300 0.059 0.000 1.192 113 D CA -0.494 53.611 54.000 0.176 0.000 1.080 113 D CB -0.094 40.790 40.800 0.141 0.000 1.160 113 D HN 0.424 nan 8.370 nan 0.000 0.607 114 G N -0.405 108.417 108.800 0.036 0.000 2.491 114 G HA2 -0.238 3.727 3.960 0.008 0.000 0.218 114 G HA3 -0.238 3.727 3.960 0.008 0.000 0.218 114 G C 1.437 176.345 174.900 0.013 0.000 1.180 114 G CA 1.861 46.971 45.100 0.017 0.000 0.774 114 G HN 0.689 nan 8.290 nan 0.000 0.562 115 A N -0.342 122.486 122.820 0.013 0.000 2.225 115 A HA 0.375 4.700 4.320 0.008 0.000 0.215 115 A C 2.260 179.860 177.584 0.026 0.000 1.164 115 A CA 1.494 53.540 52.037 0.015 0.000 0.710 115 A CB -0.660 18.345 19.000 0.008 0.000 0.780 115 A HN 1.826 nan 8.150 nan 0.000 0.473 116 G N -1.075 107.735 108.800 0.016 0.000 2.199 116 G HA2 -0.280 3.685 3.960 0.008 0.000 0.254 116 G HA3 -0.280 3.685 3.960 0.008 0.000 0.254 116 G C 0.320 175.220 174.900 -0.001 0.000 0.982 116 G CA 0.445 45.542 45.100 -0.005 0.000 0.632 116 G HN 0.625 nan 8.290 nan 0.000 0.529 117 K N -0.111 120.333 120.400 0.074 0.000 2.380 117 K HA 0.421 4.746 4.320 0.008 0.000 0.267 117 K C -0.064 176.654 176.600 0.196 0.000 0.990 117 K CA 0.056 56.450 56.287 0.178 0.000 0.946 117 K CB 0.448 33.022 32.500 0.123 0.000 0.937 117 K HN 0.332 nan 8.250 nan 0.000 0.491 118 Y N 1.091 121.472 120.300 0.136 0.000 2.403 118 Y HA 0.469 5.025 4.550 0.009 0.000 0.323 118 Y C -0.015 176.037 175.900 0.254 0.000 1.226 118 Y CA -0.632 57.534 58.100 0.110 0.000 1.235 118 Y CB 1.017 39.462 38.460 -0.025 0.000 1.248 118 Y HN 0.546 nan 8.280 nan 0.000 0.489 119 F N -1.600 118.393 119.950 0.072 0.000 2.804 119 F HA 0.314 4.846 4.527 0.009 0.000 0.320 119 F C -1.549 174.260 175.800 0.016 0.000 1.135 119 F CA -1.237 56.756 58.000 -0.013 0.000 0.947 119 F CB 0.368 39.337 39.000 -0.052 0.000 1.260 119 F HN 0.297 nan 8.300 nan 0.000 0.447 120 L N 1.329 122.595 121.223 0.072 0.000 2.408 120 L HA 0.233 4.578 4.340 0.008 0.000 0.215 120 L C -0.482 176.651 176.870 0.438 0.000 1.081 120 L CA 0.433 55.356 54.840 0.138 0.000 0.840 120 L CB 0.281 42.428 42.059 0.145 0.000 1.002 120 L HN 0.769 nan 8.230 nan 0.000 0.468 121 W N -0.812 120.656 121.300 0.280 0.000 3.370 121 W HA 0.479 5.143 4.660 0.007 0.000 0.304 121 W C -1.957 174.661 176.519 0.165 0.000 1.161 121 W CA -1.303 56.192 57.345 0.251 0.000 1.132 121 W CB 0.263 29.790 29.460 0.111 0.000 1.377 121 W HN -0.292 nan 8.180 nan 0.000 0.568 122 V N -0.950 119.150 119.914 0.310 0.000 3.167 122 V HA 0.857 4.982 4.120 0.008 0.000 0.310 122 V C -1.441 174.699 176.094 0.077 0.000 1.207 122 V CA -1.177 61.121 62.300 -0.003 0.000 1.059 122 V CB 1.377 33.072 31.823 -0.213 0.000 1.079 122 V HN 0.508 nan 8.190 nan 0.000 0.446 123 V N 2.797 122.649 119.914 -0.104 0.000 2.328 123 V HA 0.602 4.727 4.120 0.008 0.000 0.278 123 V C 0.030 175.733 176.094 -0.652 0.000 1.021 123 V CA -0.412 61.709 62.300 -0.297 0.000 0.838 123 V CB 0.937 32.543 31.823 -0.362 0.000 0.999 123 V HN 0.932 nan 8.190 nan 0.000 0.447 124 K N 3.670 123.655 120.400 -0.691 0.000 2.346 124 K HA 0.731 5.056 4.320 0.008 0.000 0.238 124 K C -1.273 174.722 176.600 -1.008 0.000 1.039 124 K CA -0.601 55.220 56.287 -0.777 0.000 0.861 124 K CB 2.453 34.756 32.500 -0.329 0.000 1.278 124 K HN 0.358 nan 8.250 nan 0.000 0.460 125 F N 0.206 120.116 119.950 -0.067 0.000 2.576 125 F HA 0.367 4.899 4.527 0.008 0.000 0.313 125 F C 1.308 177.095 175.800 -0.022 0.000 1.078 125 F CA -0.959 57.010 58.000 -0.052 0.000 0.921 125 F CB 1.124 40.100 39.000 -0.040 0.000 1.232 125 F HN 0.334 nan 8.300 nan 0.000 0.459 126 N N 0.088 118.896 118.700 0.181 0.000 2.416 126 N HA -0.014 4.731 4.740 0.008 0.000 0.177 126 N C 0.036 175.603 175.510 0.094 0.000 1.036 126 N CA 0.580 53.690 53.050 0.100 0.000 0.901 126 N CB 0.288 38.816 38.487 0.068 0.000 0.976 126 N HN 0.588 nan 8.380 nan 0.000 0.444 127 S N -1.158 114.608 115.700 0.111 0.000 2.588 127 S HA 0.421 4.896 4.470 0.008 0.000 0.275 127 S C 0.935 175.567 174.600 0.053 0.000 1.130 127 S CA -0.815 57.425 58.200 0.067 0.000 0.855 127 S CB 1.342 64.567 63.200 0.040 0.000 1.116 127 S HN -0.070 nan 8.310 nan 0.000 0.472 128 L N 1.486 122.730 121.223 0.034 0.000 2.013 128 L HA -0.167 4.178 4.340 0.008 0.000 0.212 128 L C 2.881 179.734 176.870 -0.029 0.000 1.073 128 L CA 1.742 56.590 54.840 0.013 0.000 0.753 128 L CB -0.751 41.315 42.059 0.012 0.000 0.890 128 L HN 0.860 nan 8.230 nan 0.000 0.432 129 N N 0.516 119.206 118.700 -0.017 0.000 2.036 129 N HA -0.252 4.493 4.740 0.008 0.000 0.195 129 N C 1.656 177.125 175.510 -0.068 0.000 1.037 129 N CA 1.968 55.000 53.050 -0.029 0.000 0.855 129 N CB -0.054 38.428 38.487 -0.009 0.000 1.033 129 N HN 0.419 nan 8.380 nan 0.000 0.423 130 E N 0.785 120.949 120.200 -0.060 0.000 2.130 130 E HA -0.210 4.145 4.350 0.008 0.000 0.196 130 E C 2.152 178.502 176.600 -0.416 0.000 0.998 130 E CA 0.840 57.180 56.400 -0.099 0.000 0.806 130 E CB -0.218 29.502 29.700 0.033 0.000 0.738 130 E HN 0.434 nan 8.360 nan 0.000 0.459 131 L N 0.692 121.573 121.223 -0.570 0.000 2.005 131 L HA -0.170 4.175 4.340 0.008 0.000 0.207 131 L C 2.382 178.998 176.870 -0.423 0.000 1.072 131 L CA 1.069 55.247 54.840 -1.104 0.000 0.744 131 L CB -0.229 41.599 42.059 -0.384 0.000 0.895 131 L HN -0.050 nan 8.230 nan 0.000 0.433 132 V N 0.816 120.632 119.914 -0.164 0.000 2.219 132 V HA -0.361 3.764 4.120 0.008 0.000 0.248 132 V C 2.305 178.395 176.094 -0.008 0.000 1.053 132 V CA 2.314 64.596 62.300 -0.029 0.000 1.009 132 V CB -0.772 31.038 31.823 -0.022 0.000 0.636 132 V HN 0.557 nan 8.190 nan 0.000 0.445 133 D N -1.102 119.275 120.400 -0.039 0.000 2.177 133 D HA -0.286 4.359 4.640 0.008 0.000 0.189 133 D C 1.883 178.186 176.300 0.006 0.000 1.002 133 D CA 2.268 56.262 54.000 -0.010 0.000 0.845 133 D CB -0.699 40.096 40.800 -0.009 0.000 0.960 133 D HN 0.584 nan 8.370 nan 0.000 0.447 134 Y N 1.108 121.297 120.300 -0.185 0.000 2.096 134 Y HA -0.301 4.254 4.550 0.008 0.000 0.278 134 Y C 1.859 177.660 175.900 -0.163 0.000 1.192 134 Y CA 1.935 59.923 58.100 -0.187 0.000 1.143 134 Y CB -0.405 37.858 38.460 -0.328 0.000 0.963 134 Y HN 0.240 nan 8.280 nan 0.000 0.505 135 H N 0.768 119.857 119.070 0.031 0.000 2.669 135 H HA 0.163 4.724 4.556 0.008 0.000 0.297 135 H C 1.222 176.575 175.328 0.041 0.000 1.071 135 H CA 0.488 56.543 56.048 0.012 0.000 1.182 135 H CB 0.010 29.810 29.762 0.064 0.000 1.343 135 H HN 0.539 nan 8.280 nan 0.000 0.582 136 R N -0.485 120.069 120.500 0.088 0.000 2.307 136 R HA 0.046 4.391 4.340 0.008 0.000 0.200 136 R C 1.289 177.627 176.300 0.064 0.000 0.893 136 R CA 0.701 56.859 56.100 0.096 0.000 1.042 136 R CB 0.610 30.928 30.300 0.030 0.000 1.059 136 R HN 0.136 nan 8.270 nan 0.000 0.530 137 S N -1.003 114.689 115.700 -0.013 0.000 2.780 137 S HA 0.197 4.672 4.470 0.008 0.000 0.248 137 S C 0.078 174.649 174.600 -0.048 0.000 1.036 137 S CA -0.441 57.667 58.200 -0.152 0.000 1.061 137 S CB 1.020 64.110 63.200 -0.183 0.000 1.037 137 S HN -0.108 nan 8.310 nan 0.000 0.584 138 T N 1.865 116.496 114.554 0.129 0.000 2.991 138 T HA 0.482 4.837 4.350 0.008 0.000 0.303 138 T C -0.532 174.304 174.700 0.226 0.000 1.015 138 T CA -0.458 61.691 62.100 0.081 0.000 1.007 138 T CB 1.776 70.282 68.868 -0.603 0.000 1.034 138 T HN 0.227 nan 8.240 nan 0.000 0.446 139 S N 1.421 117.158 115.700 0.062 0.000 2.558 139 S HA 0.067 4.542 4.470 0.008 0.000 0.287 139 S C 1.705 176.377 174.600 0.120 0.000 1.321 139 S CA -0.015 58.051 58.200 -0.223 0.000 1.048 139 S CB 0.229 63.212 63.200 -0.362 0.000 0.844 139 S HN 0.668 nan 8.310 nan 0.000 0.512 140 V N 2.216 122.086 119.914 -0.073 0.000 2.992 140 V HA 0.258 4.383 4.120 0.008 0.000 0.250 140 V C 1.103 177.117 176.094 -0.133 0.000 1.090 140 V CA 0.742 62.897 62.300 -0.241 0.000 1.101 140 V CB -0.617 31.016 31.823 -0.318 0.000 0.743 140 V HN 0.663 nan 8.190 nan 0.000 0.468 141 S N 0.275 115.901 115.700 -0.124 0.000 2.616 141 S HA 0.420 4.895 4.470 0.008 0.000 0.277 141 S C 0.862 175.426 174.600 -0.060 0.000 1.234 141 S CA -0.566 57.578 58.200 -0.093 0.000 1.028 141 S CB 1.450 64.586 63.200 -0.108 0.000 0.988 141 S HN 0.508 nan 8.310 nan 0.000 0.522 142 R N 2.008 122.483 120.500 -0.041 0.000 2.280 142 R HA 0.218 4.563 4.340 0.008 0.000 0.195 142 R C -0.149 176.130 176.300 -0.035 0.000 0.935 142 R CA 0.639 56.724 56.100 -0.026 0.000 1.033 142 R CB -0.111 30.176 30.300 -0.021 0.000 0.964 142 R HN 0.653 nan 8.270 nan 0.000 0.489 143 N N 0.077 118.750 118.700 -0.045 0.000 2.299 143 N HA 0.148 4.893 4.740 0.008 0.000 0.246 143 N C -1.432 174.047 175.510 -0.052 0.000 1.254 143 N CA -0.192 52.833 53.050 -0.042 0.000 0.879 143 N CB 1.437 39.904 38.487 -0.034 0.000 1.214 143 N HN 0.052 nan 8.380 nan 0.000 0.510 144 Q N -0.015 119.739 119.800 -0.077 0.000 2.438 144 Q HA 0.243 4.588 4.340 0.008 0.000 0.272 144 Q C -1.388 174.514 176.000 -0.164 0.000 0.994 144 Q CA -0.781 54.966 55.803 -0.093 0.000 0.887 144 Q CB 1.661 30.346 28.738 -0.088 0.000 1.432 144 Q HN 0.019 nan 8.270 nan 0.000 0.392 145 Q N 2.361 122.060 119.800 -0.168 0.000 2.369 145 Q HA 0.370 4.715 4.340 0.008 0.000 0.247 145 Q C -0.753 174.942 176.000 -0.508 0.000 1.083 145 Q CA 0.499 56.095 55.803 -0.346 0.000 0.905 145 Q CB -0.015 28.687 28.738 -0.059 0.000 1.305 145 Q HN 0.453 nan 8.270 nan 0.000 0.465 146 I N 3.726 123.865 120.570 -0.719 0.000 2.439 146 I HA 0.354 4.529 4.170 0.008 0.000 0.285 146 I C -0.781 174.932 176.117 -0.674 0.000 1.021 146 I CA -0.706 60.290 61.300 -0.507 0.000 1.091 146 I CB 0.889 38.735 38.000 -0.256 0.000 1.242 146 I HN 0.243 nan 8.210 nan 0.000 0.439 147 F N 5.724 125.676 119.950 0.004 0.000 2.482 147 F HA 0.482 5.013 4.527 0.008 0.000 0.331 147 F C 0.278 176.080 175.800 0.004 0.000 1.115 147 F CA -0.787 57.217 58.000 0.008 0.000 0.955 147 F CB 1.295 40.290 39.000 -0.009 0.000 1.136 147 F HN 0.156 nan 8.300 nan 0.000 0.452 148 L N 3.623 124.946 121.223 0.165 0.000 2.514 148 L HA 0.300 4.645 4.340 0.008 0.000 0.280 148 L C 0.153 177.076 176.870 0.088 0.000 1.223 148 L CA 0.208 55.104 54.840 0.094 0.000 0.864 148 L CB 0.592 42.698 42.059 0.079 0.000 1.118 148 L HN 0.711 nan 8.230 nan 0.000 0.494 149 R N 1.497 122.030 120.500 0.055 0.000 2.548 149 R HA 0.258 4.603 4.340 0.008 0.000 0.280 149 R C -1.274 175.040 176.300 0.023 0.000 1.061 149 R CA -0.775 55.349 56.100 0.040 0.000 0.915 149 R CB 1.427 31.754 30.300 0.044 0.000 1.210 149 R HN 0.455 nan 8.270 nan 0.000 0.442 150 D N 3.675 124.085 120.400 0.016 0.000 2.478 150 D HA 0.057 4.702 4.640 0.008 0.000 0.234 150 D C 0.520 176.825 176.300 0.008 0.000 1.154 150 D CA 0.547 54.553 54.000 0.010 0.000 0.874 150 D CB 0.547 41.351 40.800 0.007 0.000 1.198 150 D HN 0.396 nan 8.370 nan 0.000 0.455 151 I N 1.170 121.744 120.570 0.005 0.000 2.823 151 I HA 0.267 4.442 4.170 0.008 0.000 0.290 151 I C 0.879 176.998 176.117 0.003 0.000 1.091 151 I CA -0.041 61.261 61.300 0.004 0.000 1.365 151 I CB 0.537 38.538 38.000 0.002 0.000 1.427 151 I HN 0.315 nan 8.210 nan 0.000 0.583 152 E N 0.000 120.201 120.200 0.002 0.000 2.725 152 E HA 0.000 4.355 4.350 0.008 0.000 0.291 152 E CA 0.000 56.401 56.400 0.002 0.000 0.976 152 E CB 0.000 29.701 29.700 0.002 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440