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 2z6k_1_B DATA FIRST_RESID 42 DATA SEQUENCE RAQHIVPCTI SQLLSATLVD EVFRIGNVEI SQVTIVGIIR HAEKAPTNIV DATA SEQUENCE YKIDDMTAAP MDVRQWVDXX XXXXXXTVVP PETYVKVAGH LRSFQNKKSL DATA SEQUENCE VAFKIMPLED MNEFTTHILE VINAHMVLSK ANSQ 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.268 176.300 -0.054 0.000 0.893 42 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 42 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 43 A N 2.168 124.944 122.820 -0.074 0.000 2.513 43 A HA 0.113 4.432 4.320 -0.001 0.000 0.274 43 A C -0.404 176.994 177.584 -0.311 0.000 1.115 43 A CA 0.206 52.124 52.037 -0.198 0.000 0.792 43 A CB -0.059 18.841 19.000 -0.167 0.000 1.053 43 A HN 0.422 nan 8.150 nan 0.000 0.515 44 Q N 3.227 122.840 119.800 -0.311 0.000 2.431 44 Q HA 0.230 4.570 4.340 -0.001 0.000 0.249 44 Q C -0.516 175.349 176.000 -0.225 0.000 1.025 44 Q CA -0.065 55.617 55.803 -0.202 0.000 0.835 44 Q CB 0.783 29.482 28.738 -0.064 0.000 1.207 44 Q HN 0.784 nan 8.270 nan 0.000 0.490 45 H N 1.743 120.816 119.070 0.005 0.000 2.482 45 H HA 0.343 4.899 4.556 -0.001 0.000 0.344 45 H C 0.367 175.696 175.328 0.003 0.000 1.151 45 H CA -0.516 55.531 56.048 -0.001 0.000 1.300 45 H CB 1.624 31.374 29.762 -0.020 0.000 1.494 45 H HN 0.453 nan 8.280 nan 0.000 0.542 46 I N 3.117 123.773 120.570 0.143 0.000 2.243 46 I HA -0.008 4.161 4.170 -0.001 0.000 0.297 46 I C 0.028 176.186 176.117 0.068 0.000 1.161 46 I CA -0.221 61.136 61.300 0.095 0.000 1.298 46 I CB -0.102 37.966 38.000 0.113 0.000 1.475 46 I HN 0.060 nan 8.210 nan 0.000 0.561 47 V N 8.559 128.496 119.914 0.039 0.000 2.508 47 V HA 0.174 4.293 4.120 -0.001 0.000 0.281 47 V C -1.767 174.338 176.094 0.019 0.000 1.041 47 V CA -1.357 60.926 62.300 -0.027 0.000 1.016 47 V CB 0.552 32.306 31.823 -0.116 0.000 0.984 47 V HN 0.493 nan 8.190 nan 0.000 0.478 48 P HA 0.398 nan 4.420 nan 0.000 0.278 48 P C -0.906 176.487 177.300 0.154 0.000 1.238 48 P CA -0.320 62.842 63.100 0.104 0.000 0.794 48 P CB 1.112 32.830 31.700 0.029 0.000 0.955 49 C N 0.420 119.831 119.300 0.186 0.000 3.173 49 C HA 0.575 5.034 4.460 -0.001 0.000 0.310 49 C C 0.371 175.439 174.990 0.130 0.000 1.306 49 C CA -0.352 58.753 59.018 0.144 0.000 1.426 49 C CB 1.848 29.670 27.740 0.138 0.000 1.800 49 C HN 0.679 nan 8.230 nan 0.000 0.470 50 T N -0.984 113.584 114.554 0.024 0.000 2.909 50 T HA 0.471 4.820 4.350 -0.001 0.000 0.289 50 T C 1.095 175.803 174.700 0.013 0.000 1.005 50 T CA -0.400 61.722 62.100 0.038 0.000 1.084 50 T CB 0.430 69.290 68.868 -0.014 0.000 0.975 50 T HN 0.500 nan 8.240 nan 0.000 0.509 51 I N 2.006 122.588 120.570 0.020 0.000 2.248 51 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 51 I C 2.937 179.042 176.117 -0.021 0.000 1.107 51 I CA 1.821 63.117 61.300 -0.006 0.000 1.373 51 I CB -0.530 37.468 38.000 -0.004 0.000 1.055 51 I HN 0.923 nan 8.210 nan 0.000 0.418 52 S N 0.399 116.087 115.700 -0.019 0.000 2.383 52 S HA -0.290 4.179 4.470 -0.001 0.000 0.229 52 S C 1.905 176.479 174.600 -0.042 0.000 1.030 52 S CA 1.287 59.470 58.200 -0.028 0.000 1.002 52 S CB -0.542 62.642 63.200 -0.027 0.000 0.829 52 S HN 0.537 nan 8.310 nan 0.000 0.467 53 Q N 0.800 120.565 119.800 -0.059 0.000 2.079 53 Q HA 0.111 4.450 4.340 -0.001 0.000 0.200 53 Q C 2.382 178.352 176.000 -0.050 0.000 0.974 53 Q CA 1.419 57.181 55.803 -0.070 0.000 0.840 53 Q CB -0.420 28.245 28.738 -0.122 0.000 0.898 53 Q HN 0.529 nan 8.270 nan 0.000 0.430 54 L N 0.386 121.576 121.223 -0.055 0.000 2.013 54 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 54 L C 2.350 179.158 176.870 -0.103 0.000 1.073 54 L CA 1.269 56.053 54.840 -0.094 0.000 0.753 54 L CB -0.627 41.378 42.059 -0.089 0.000 0.890 54 L HN 0.304 nan 8.230 nan 0.000 0.432 55 L N -0.908 120.276 121.223 -0.065 0.000 2.056 55 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 55 L C 2.475 179.326 176.870 -0.031 0.000 1.078 55 L CA 0.990 55.801 54.840 -0.048 0.000 0.749 55 L CB -0.491 41.550 42.059 -0.030 0.000 0.901 55 L HN 0.131 nan 8.230 nan 0.000 0.433 56 S N -0.020 115.665 115.700 -0.026 0.000 2.595 56 S HA 0.106 4.575 4.470 -0.001 0.000 0.235 56 S C 0.946 175.552 174.600 0.010 0.000 0.974 56 S CA 0.241 58.436 58.200 -0.008 0.000 0.942 56 S CB -0.462 62.729 63.200 -0.014 0.000 0.766 56 S HN 0.378 nan 8.310 nan 0.000 0.536 57 A N 2.282 125.104 122.820 0.003 0.000 2.425 57 A HA 0.473 4.792 4.320 -0.001 0.000 0.249 57 A C 0.648 178.305 177.584 0.122 0.000 1.084 57 A CA -0.277 51.791 52.037 0.053 0.000 0.781 57 A CB 0.173 19.161 19.000 -0.020 0.000 1.019 57 A HN 0.332 nan 8.150 nan 0.000 0.490 58 T N 0.153 114.808 114.554 0.169 0.000 2.812 58 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 58 T C -0.319 174.481 174.700 0.166 0.000 0.990 58 T CA -0.502 61.688 62.100 0.149 0.000 0.960 58 T CB 1.089 70.003 68.868 0.077 0.000 0.948 58 T HN 0.681 nan 8.240 nan 0.000 0.438 59 L N 4.496 125.791 121.223 0.119 0.000 2.873 59 L HA 0.387 4.726 4.340 -0.001 0.000 0.236 59 L C -0.351 176.436 176.870 -0.139 0.000 1.375 59 L CA -0.215 54.559 54.840 -0.109 0.000 1.239 59 L CB -0.756 41.194 42.059 -0.182 0.000 1.603 59 L HN 0.654 nan 8.230 nan 0.000 0.430 60 V N 2.428 122.297 119.914 -0.074 0.000 2.439 60 V HA 0.168 4.287 4.120 -0.001 0.000 0.271 60 V C 0.226 176.265 176.094 -0.092 0.000 1.040 60 V CA -0.269 61.992 62.300 -0.065 0.000 1.002 60 V CB 0.187 31.995 31.823 -0.025 0.000 1.000 60 V HN 0.655 nan 8.190 nan 0.000 0.477 61 D N 3.914 124.255 120.400 -0.098 0.000 2.846 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.231 61 D C 0.737 176.957 176.300 -0.133 0.000 1.102 61 D CA 0.770 54.714 54.000 -0.092 0.000 0.744 61 D CB -0.775 39.990 40.800 -0.059 0.000 1.092 61 D HN 0.964 nan 8.370 nan 0.000 0.437 62 E N -2.251 117.829 120.200 -0.200 0.000 2.885 62 E HA -0.236 4.114 4.350 -0.001 0.000 0.267 62 E C -0.031 176.367 176.600 -0.337 0.000 1.100 62 E CA 1.234 57.467 56.400 -0.279 0.000 0.779 62 E CB -0.815 28.785 29.700 -0.166 0.000 1.383 62 E HN 0.461 nan 8.360 nan 0.000 0.443 63 V N 0.456 120.186 119.914 -0.307 0.000 2.444 63 V HA 0.504 4.623 4.120 -0.001 0.000 0.294 63 V C -0.562 175.392 176.094 -0.234 0.000 1.022 63 V CA -0.924 61.240 62.300 -0.226 0.000 0.850 63 V CB 0.675 32.451 31.823 -0.078 0.000 0.992 63 V HN 0.152 nan 8.190 nan 0.000 0.426 64 F N 6.378 126.331 119.950 0.005 0.000 2.467 64 F HA 0.526 5.051 4.527 -0.002 0.000 0.362 64 F C 0.764 176.576 175.800 0.019 0.000 1.090 64 F CA 0.021 58.026 58.000 0.008 0.000 1.202 64 F CB 0.711 39.719 39.000 0.014 0.000 1.113 64 F HN 0.404 nan 8.300 nan 0.000 0.541 65 R N 3.127 123.747 120.500 0.200 0.000 2.532 65 R HA 0.718 5.057 4.340 -0.001 0.000 0.295 65 R C -1.531 174.846 176.300 0.129 0.000 0.968 65 R CA -1.022 55.157 56.100 0.132 0.000 0.916 65 R CB 1.487 31.835 30.300 0.080 0.000 1.124 65 R HN 0.672 nan 8.270 nan 0.000 0.463 66 I N 3.721 124.360 120.570 0.114 0.000 2.503 66 I HA 0.400 4.569 4.170 -0.001 0.000 0.282 66 I C 0.395 176.566 176.117 0.090 0.000 1.059 66 I CA 0.650 62.006 61.300 0.094 0.000 1.081 66 I CB 1.516 39.575 38.000 0.099 0.000 1.210 66 I HN 0.859 nan 8.210 nan 0.000 0.450 67 G N 6.211 115.046 108.800 0.058 0.000 4.148 67 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.221 67 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.221 67 G C 0.635 175.564 174.900 0.048 0.000 1.373 67 G CA 0.780 45.909 45.100 0.048 0.000 0.940 67 G HN 1.517 nan 8.290 nan 0.000 0.610 68 N N -1.862 116.874 118.700 0.060 0.000 1.939 68 N HA 0.009 4.748 4.740 -0.001 0.000 0.256 68 N C -0.080 175.461 175.510 0.051 0.000 1.436 68 N CA 0.781 53.859 53.050 0.047 0.000 0.819 68 N CB -0.261 38.246 38.487 0.034 0.000 1.258 68 N HN 0.916 nan 8.380 nan 0.000 0.663 69 V N 2.890 122.845 119.914 0.069 0.000 2.470 69 V HA 0.187 4.307 4.120 -0.001 0.000 0.276 69 V C 0.447 176.584 176.094 0.071 0.000 1.040 69 V CA -0.160 62.173 62.300 0.056 0.000 1.008 69 V CB 0.574 32.432 31.823 0.057 0.000 0.990 69 V HN 0.117 nan 8.190 nan 0.000 0.477 70 E N 5.905 126.142 120.200 0.061 0.000 2.316 70 E HA 0.555 4.904 4.350 -0.001 0.000 0.275 70 E C -0.311 176.345 176.600 0.092 0.000 1.029 70 E CA -0.219 56.229 56.400 0.080 0.000 0.871 70 E CB 1.266 31.003 29.700 0.062 0.000 1.022 70 E HN 0.724 nan 8.360 nan 0.000 0.418 71 I N -1.323 119.331 120.570 0.139 0.000 3.074 71 I HA 0.571 4.740 4.170 -0.001 0.000 0.310 71 I C 0.301 176.538 176.117 0.200 0.000 1.153 71 I CA -0.645 60.735 61.300 0.133 0.000 0.993 71 I CB 2.342 40.406 38.000 0.107 0.000 1.237 71 I HN 0.592 nan 8.210 nan 0.000 0.443 72 S N 1.191 116.979 115.700 0.147 0.000 3.897 72 S HA 0.144 4.613 4.470 -0.001 0.000 0.214 72 S C 0.092 174.716 174.600 0.040 0.000 1.102 72 S CA -0.343 57.968 58.200 0.185 0.000 1.116 72 S CB -0.180 63.148 63.200 0.212 0.000 1.288 72 S HN 0.740 nan 8.310 nan 0.000 0.458 73 Q N 2.255 122.037 119.800 -0.031 0.000 2.322 73 Q HA 0.596 4.935 4.340 -0.001 0.000 0.256 73 Q C -0.808 175.169 176.000 -0.038 0.000 0.960 73 Q CA -0.290 55.427 55.803 -0.143 0.000 0.934 73 Q CB 1.814 30.504 28.738 -0.081 0.000 1.200 73 Q HN 0.622 nan 8.270 nan 0.000 0.435 74 V N -0.472 119.408 119.914 -0.057 0.000 3.049 74 V HA 0.727 4.846 4.120 -0.001 0.000 0.309 74 V C -0.416 175.655 176.094 -0.039 0.000 1.148 74 V CA -0.981 61.309 62.300 -0.016 0.000 0.990 74 V CB 2.016 33.837 31.823 -0.004 0.000 1.039 74 V HN 0.705 nan 8.190 nan 0.000 0.430 75 T N 2.122 116.688 114.554 0.020 0.000 2.823 75 T HA 0.873 5.222 4.350 -0.001 0.000 0.279 75 T C -0.346 174.408 174.700 0.091 0.000 0.998 75 T CA -0.421 61.688 62.100 0.015 0.000 0.994 75 T CB 1.553 70.457 68.868 0.060 0.000 0.960 75 T HN 1.377 nan 8.240 nan 0.000 0.448 76 I N -1.115 119.428 120.570 -0.044 0.000 2.934 76 I HA 0.921 5.090 4.170 -0.001 0.000 0.306 76 I C -1.409 174.515 176.117 -0.322 0.000 1.110 76 I CA -1.553 59.698 61.300 -0.083 0.000 1.019 76 I CB 2.311 40.295 38.000 -0.027 0.000 1.227 76 I HN 0.402 nan 8.210 nan 0.000 0.434 77 V N 2.761 122.422 119.914 -0.422 0.000 2.638 77 V HA 0.973 5.093 4.120 -0.001 0.000 0.306 77 V C 0.263 176.366 176.094 0.014 0.000 1.052 77 V CA 0.219 62.354 62.300 -0.274 0.000 0.885 77 V CB 1.130 32.699 31.823 -0.423 0.000 0.999 77 V HN 1.239 nan 8.190 nan 0.000 0.424 78 G N 3.464 112.283 108.800 0.032 0.000 2.494 78 G HA2 0.591 4.550 3.960 -0.001 0.000 0.308 78 G HA3 0.591 4.550 3.960 -0.001 0.000 0.308 78 G C -1.997 172.690 174.900 -0.355 0.000 1.263 78 G CA -0.497 44.581 45.100 -0.037 0.000 0.840 78 G HN 0.691 nan 8.290 nan 0.000 0.479 79 I N 0.282 120.536 120.570 -0.527 0.000 2.474 79 I HA 0.576 4.745 4.170 -0.001 0.000 0.294 79 I C -0.459 175.465 176.117 -0.322 0.000 1.005 79 I CA -1.342 59.572 61.300 -0.643 0.000 1.113 79 I CB 1.581 39.034 38.000 -0.911 0.000 1.289 79 I HN 0.382 nan 8.210 nan 0.000 0.436 80 I N 8.311 128.724 120.570 -0.262 0.000 2.421 80 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 80 I C 1.202 177.272 176.117 -0.079 0.000 1.089 80 I CA -0.108 61.106 61.300 -0.143 0.000 1.354 80 I CB 0.244 38.157 38.000 -0.144 0.000 1.413 80 I HN 0.661 nan 8.210 nan 0.000 0.513 81 R N 3.975 124.458 120.500 -0.028 0.000 2.043 81 R HA 0.096 4.435 4.340 -0.001 0.000 0.221 81 R C 0.755 177.123 176.300 0.113 0.000 1.196 81 R CA 0.837 56.945 56.100 0.013 0.000 0.949 81 R CB -0.160 30.146 30.300 0.010 0.000 0.838 81 R HN 0.597 nan 8.270 nan 0.000 0.446 82 H N 0.109 119.187 119.070 0.012 0.000 2.481 82 H HA 0.461 5.016 4.556 -0.001 0.000 0.333 82 H C -1.071 174.291 175.328 0.057 0.000 1.066 82 H CA -0.602 55.459 56.048 0.021 0.000 1.209 82 H CB 1.670 31.431 29.762 -0.001 0.000 1.445 82 H HN 0.271 nan 8.280 nan 0.000 0.488 83 A N 3.858 126.536 122.820 -0.237 0.000 2.304 83 A HA 0.318 4.637 4.320 -0.001 0.000 0.271 83 A C -0.363 176.805 177.584 -0.692 0.000 1.091 83 A CA -0.405 51.433 52.037 -0.331 0.000 0.812 83 A CB 0.708 19.626 19.000 -0.137 0.000 1.056 83 A HN 0.794 nan 8.150 nan 0.000 0.489 84 E N 0.505 120.376 120.200 -0.550 0.000 2.466 84 E HA 0.293 4.642 4.350 -0.001 0.000 0.308 84 E C -1.051 175.367 176.600 -0.302 0.000 0.933 84 E CA -0.208 55.950 56.400 -0.403 0.000 0.800 84 E CB 0.577 30.083 29.700 -0.323 0.000 1.434 84 E HN 0.595 nan 8.360 nan 0.000 0.389 85 K N 1.651 121.926 120.400 -0.210 0.000 2.219 85 K HA 0.765 5.084 4.320 -0.001 0.000 0.258 85 K C -0.312 176.234 176.600 -0.090 0.000 1.008 85 K CA 0.106 56.308 56.287 -0.141 0.000 0.928 85 K CB 1.157 33.602 32.500 -0.092 0.000 0.983 85 K HN 0.496 nan 8.250 nan 0.000 0.484 86 A N 1.208 123.996 122.820 -0.054 0.000 2.493 86 A HA 0.411 4.730 4.320 -0.001 0.000 0.300 86 A C -2.219 175.366 177.584 0.003 0.000 1.152 86 A CA -1.061 50.965 52.037 -0.019 0.000 0.643 86 A CB 0.030 19.027 19.000 -0.006 0.000 1.316 86 A HN 0.568 nan 8.150 nan 0.000 0.469 87 P HA -0.089 nan 4.420 nan 0.000 0.212 87 P C 0.658 177.975 177.300 0.030 0.000 0.907 87 P CA 2.387 65.497 63.100 0.016 0.000 0.993 87 P CB -0.602 31.105 31.700 0.013 0.000 0.646 88 T N -1.517 113.065 114.554 0.047 0.000 3.326 88 T HA 0.508 4.857 4.350 -0.001 0.000 0.274 88 T C -0.159 174.664 174.700 0.204 0.000 1.608 88 T CA -0.698 61.447 62.100 0.075 0.000 1.433 88 T CB -1.085 67.794 68.868 0.018 0.000 1.034 88 T HN 0.532 nan 8.240 nan 0.000 0.694 89 N N 0.310 119.121 118.700 0.184 0.000 4.046 89 N HA 0.389 5.128 4.740 -0.001 0.000 0.217 89 N C -2.181 173.346 175.510 0.027 0.000 1.317 89 N CA -1.016 52.169 53.050 0.225 0.000 0.871 89 N CB 0.809 39.540 38.487 0.406 0.000 1.461 89 N HN 0.338 nan 8.380 nan 0.000 0.489 90 I N 0.122 120.646 120.570 -0.077 0.000 2.548 90 I HA 0.591 4.760 4.170 -0.001 0.000 0.287 90 I C -1.684 174.226 176.117 -0.344 0.000 1.103 90 I CA -0.559 60.594 61.300 -0.246 0.000 1.049 90 I CB 1.901 39.731 38.000 -0.284 0.000 1.232 90 I HN 0.457 nan 8.210 nan 0.000 0.429 91 V N 8.061 127.747 119.914 -0.379 0.000 2.313 91 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 91 V C -0.643 175.254 176.094 -0.329 0.000 1.017 91 V CA -0.574 61.560 62.300 -0.276 0.000 0.823 91 V CB 0.289 32.021 31.823 -0.152 0.000 1.010 91 V HN 0.538 nan 8.190 nan 0.000 0.443 92 Y N 2.976 123.211 120.300 -0.109 0.000 2.352 92 Y HA 0.530 5.080 4.550 -0.001 0.000 0.326 92 Y C 0.788 176.643 175.900 -0.075 0.000 1.166 92 Y CA -0.803 57.234 58.100 -0.105 0.000 1.182 92 Y CB 1.441 39.841 38.460 -0.100 0.000 1.216 92 Y HN 0.370 nan 8.280 nan 0.000 0.474 93 K N 4.060 124.535 120.400 0.124 0.000 2.263 93 K HA 0.442 4.761 4.320 -0.001 0.000 0.272 93 K C -1.073 175.550 176.600 0.039 0.000 1.033 93 K CA -0.181 56.150 56.287 0.074 0.000 0.884 93 K CB 1.363 33.918 32.500 0.092 0.000 1.107 93 K HN 0.617 nan 8.250 nan 0.000 0.460 94 I N 1.580 122.149 120.570 -0.001 0.000 2.474 94 I HA 0.162 4.331 4.170 -0.001 0.000 0.294 94 I C -0.623 175.458 176.117 -0.059 0.000 1.005 94 I CA -0.555 60.711 61.300 -0.057 0.000 1.113 94 I CB 1.922 39.871 38.000 -0.085 0.000 1.289 94 I HN 0.436 nan 8.210 nan 0.000 0.436 95 D N 4.626 124.971 120.400 -0.093 0.000 2.542 95 D HA 0.287 4.926 4.640 -0.001 0.000 0.252 95 D C -1.049 175.209 176.300 -0.070 0.000 1.222 95 D CA -0.472 53.485 54.000 -0.072 0.000 0.895 95 D CB 1.070 41.822 40.800 -0.080 0.000 1.207 95 D HN 0.481 nan 8.370 nan 0.000 0.558 96 D N 1.911 122.311 120.400 0.001 0.000 2.539 96 D HA 0.126 4.765 4.640 -0.001 0.000 0.276 96 D C 1.895 178.235 176.300 0.068 0.000 1.206 96 D CA -0.549 53.498 54.000 0.078 0.000 1.081 96 D CB 0.266 41.150 40.800 0.140 0.000 1.142 96 D HN 0.347 nan 8.370 nan 0.000 0.595 97 M N -0.959 118.706 119.600 0.109 0.000 2.159 97 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 97 M C 1.356 177.683 176.300 0.044 0.000 1.063 97 M CA 2.428 57.774 55.300 0.076 0.000 1.110 97 M CB -1.290 31.344 32.600 0.057 0.000 1.374 97 M HN 0.472 nan 8.290 nan 0.000 0.411 98 T N -1.671 112.908 114.554 0.042 0.000 3.051 98 T HA 0.501 4.850 4.350 -0.001 0.000 0.269 98 T C 0.668 175.373 174.700 0.007 0.000 1.127 98 T CA 0.516 62.629 62.100 0.021 0.000 1.107 98 T CB -0.322 68.555 68.868 0.014 0.000 0.898 98 T HN 0.728 nan 8.240 nan 0.000 0.517 99 A N 0.046 122.870 122.820 0.007 0.000 2.410 99 A HA 0.745 5.065 4.320 -0.001 0.000 0.300 99 A C -0.614 176.969 177.584 -0.002 0.000 1.077 99 A CA -0.705 51.332 52.037 -0.000 0.000 0.610 99 A CB -0.062 18.935 19.000 -0.005 0.000 1.371 99 A HN 0.910 nan 8.150 nan 0.000 0.510 100 A N 0.720 123.537 122.820 -0.004 0.000 2.531 100 A HA 0.559 4.878 4.320 -0.001 0.000 0.236 100 A C -2.217 175.363 177.584 -0.007 0.000 1.062 100 A CA -0.375 51.659 52.037 -0.005 0.000 0.760 100 A CB -1.031 17.967 19.000 -0.004 0.000 0.995 100 A HN 0.495 nan 8.150 nan 0.000 0.501 101 P HA 0.182 nan 4.420 nan 0.000 0.268 101 P C -0.169 177.128 177.300 -0.005 0.000 1.208 101 P CA 0.125 63.219 63.100 -0.009 0.000 0.777 101 P CB 0.412 32.109 31.700 -0.005 0.000 0.875 102 M N 1.484 121.079 119.600 -0.009 0.000 2.664 102 M HA 0.338 4.817 4.480 -0.001 0.000 0.314 102 M C -1.075 175.223 176.300 -0.003 0.000 1.200 102 M CA -0.796 54.498 55.300 -0.010 0.000 0.916 102 M CB 1.553 34.139 32.600 -0.022 0.000 1.717 102 M HN 0.106 nan 8.290 nan 0.000 0.470 103 D N 2.764 123.162 120.400 -0.005 0.000 2.317 103 D HA 0.325 4.964 4.640 -0.001 0.000 0.252 103 D C -0.935 175.354 176.300 -0.017 0.000 1.174 103 D CA 0.111 54.109 54.000 -0.004 0.000 0.866 103 D CB 1.183 41.980 40.800 -0.005 0.000 1.127 103 D HN 0.307 nan 8.370 nan 0.000 0.467 104 V N 4.354 124.267 119.914 -0.002 0.000 2.350 104 V HA 0.311 4.431 4.120 -0.001 0.000 0.285 104 V C 0.426 176.499 176.094 -0.035 0.000 1.014 104 V CA -0.815 61.477 62.300 -0.013 0.000 0.831 104 V CB 1.255 33.084 31.823 0.011 0.000 1.000 104 V HN 0.274 nan 8.190 nan 0.000 0.433 105 R N 3.953 124.372 120.500 -0.135 0.000 2.265 105 R HA 0.554 4.893 4.340 -0.001 0.000 0.319 105 R C -0.470 175.618 176.300 -0.354 0.000 1.006 105 R CA -0.426 55.509 56.100 -0.275 0.000 0.880 105 R CB 1.837 31.897 30.300 -0.400 0.000 1.077 105 R HN 0.771 nan 8.270 nan 0.000 0.454 106 Q N 3.701 123.318 119.800 -0.305 0.000 2.304 106 Q HA 0.233 4.573 4.340 -0.001 0.000 0.270 106 Q C -1.357 174.549 176.000 -0.156 0.000 1.035 106 Q CA -0.714 54.967 55.803 -0.205 0.000 0.781 106 Q CB 1.455 30.199 28.738 0.010 0.000 1.261 106 Q HN 0.495 nan 8.270 nan 0.000 0.444 107 W N 3.832 125.162 121.300 0.050 0.000 2.351 107 W HA 0.466 5.125 4.660 -0.001 0.000 0.311 107 W C -0.691 175.847 176.519 0.033 0.000 1.168 107 W CA -0.656 56.706 57.345 0.029 0.000 1.200 107 W CB 1.420 30.895 29.460 0.024 0.000 1.221 107 W HN 0.365 nan 8.180 nan 0.000 0.519 108 V N 4.446 124.505 119.914 0.241 0.000 2.495 108 V HA 0.271 4.390 4.120 -0.001 0.000 0.298 108 V C -0.061 176.095 176.094 0.102 0.000 1.031 108 V CA -0.857 61.529 62.300 0.142 0.000 0.871 108 V CB 1.237 33.117 31.823 0.096 0.000 0.988 108 V HN 0.579 nan 8.190 nan 0.000 0.432 119 V N 3.974 123.916 119.914 0.045 0.000 2.843 119 V HA 0.399 4.518 4.120 -0.001 0.000 0.305 119 V C -0.102 176.065 176.094 0.123 0.000 1.065 119 V CA -0.145 62.209 62.300 0.090 0.000 1.116 119 V CB 0.911 32.756 31.823 0.037 0.000 0.968 119 V HN 0.519 nan 8.190 nan 0.000 0.487 120 V N 9.770 129.810 119.914 0.209 0.000 2.446 120 V HA 0.195 4.314 4.120 -0.001 0.000 0.276 120 V C -1.802 174.338 176.094 0.076 0.000 1.030 120 V CA -1.254 61.095 62.300 0.082 0.000 1.033 120 V CB 0.554 32.338 31.823 -0.066 0.000 0.993 120 V HN 0.892 nan 8.190 nan 0.000 0.477 121 P HA 0.085 nan 4.420 nan 0.000 0.261 121 P C -2.555 174.754 177.300 0.014 0.000 1.173 121 P CA -0.860 62.256 63.100 0.028 0.000 0.760 121 P CB -0.198 31.508 31.700 0.010 0.000 0.783 122 P HA -0.042 nan 4.420 nan 0.000 0.269 122 P C 0.473 177.764 177.300 -0.015 0.000 1.217 122 P CA 0.701 63.812 63.100 0.019 0.000 0.783 122 P CB 0.169 31.899 31.700 0.050 0.000 0.898 123 E N -2.709 117.464 120.200 -0.047 0.000 3.927 123 E HA -0.136 4.213 4.350 -0.001 0.000 0.330 123 E C -0.145 176.410 176.600 -0.076 0.000 0.751 123 E CA 1.287 57.649 56.400 -0.063 0.000 1.254 123 E CB -2.315 27.368 29.700 -0.029 0.000 1.643 123 E HN 0.696 nan 8.360 nan 0.000 0.430 124 T N -1.938 112.560 114.554 -0.095 0.000 2.797 124 T HA 0.576 4.925 4.350 -0.001 0.000 0.279 124 T C -0.124 174.502 174.700 -0.123 0.000 0.991 124 T CA -0.647 61.412 62.100 -0.070 0.000 0.979 124 T CB 1.230 70.071 68.868 -0.045 0.000 0.943 124 T HN 0.062 nan 8.240 nan 0.000 0.444 125 Y N 2.546 122.775 120.300 -0.118 0.000 2.465 125 Y HA 0.433 4.982 4.550 -0.001 0.000 0.331 125 Y C 0.803 176.625 175.900 -0.131 0.000 1.102 125 Y CA 0.190 58.204 58.100 -0.143 0.000 1.358 125 Y CB 0.681 39.034 38.460 -0.178 0.000 1.213 125 Y HN 0.771 nan 8.280 nan 0.000 0.525 126 V N 1.496 121.403 119.914 -0.012 0.000 3.141 126 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 126 V C -1.205 174.848 176.094 -0.069 0.000 1.157 126 V CA -1.464 60.795 62.300 -0.068 0.000 1.041 126 V CB 2.108 33.824 31.823 -0.177 0.000 1.071 126 V HN 0.632 nan 8.190 nan 0.000 0.441 127 K N 1.118 121.461 120.400 -0.096 0.000 2.270 127 K HA 0.837 5.156 4.320 -0.001 0.000 0.255 127 K C -1.875 174.632 176.600 -0.154 0.000 0.936 127 K CA -0.642 55.570 56.287 -0.125 0.000 0.809 127 K CB 2.258 34.702 32.500 -0.094 0.000 1.131 127 K HN 0.734 nan 8.250 nan 0.000 0.427 128 V N 2.530 122.337 119.914 -0.179 0.000 2.577 128 V HA 0.646 4.765 4.120 -0.001 0.000 0.303 128 V C -0.923 175.020 176.094 -0.251 0.000 1.042 128 V CA -0.895 61.279 62.300 -0.211 0.000 0.872 128 V CB 1.542 33.250 31.823 -0.192 0.000 0.998 128 V HN 0.941 nan 8.190 nan 0.000 0.423 129 A N 3.301 125.882 122.820 -0.399 0.000 2.303 129 A HA 1.009 5.328 4.320 -0.001 0.000 0.320 129 A C 0.201 177.166 177.584 -1.032 0.000 1.192 129 A CA 0.214 51.885 52.037 -0.610 0.000 0.821 129 A CB 1.378 20.003 19.000 -0.625 0.000 1.188 129 A HN 1.358 nan 8.150 nan 0.000 0.492 130 G N 0.798 109.231 108.800 -0.610 0.000 2.554 130 G HA2 0.551 4.510 3.960 -0.001 0.000 0.306 130 G HA3 0.551 4.510 3.960 -0.001 0.000 0.306 130 G C -1.569 173.313 174.900 -0.031 0.000 1.320 130 G CA -0.662 44.279 45.100 -0.265 0.000 0.800 130 G HN 0.731 nan 8.290 nan 0.000 0.481 131 H N -0.207 118.930 119.070 0.113 0.000 2.489 131 H HA 0.400 4.955 4.556 -0.001 0.000 0.343 131 H C -0.780 174.590 175.328 0.071 0.000 1.086 131 H CA -0.537 55.599 56.048 0.146 0.000 1.198 131 H CB 2.563 32.450 29.762 0.210 0.000 1.490 131 H HN 0.308 nan 8.280 nan 0.000 0.504 132 L N 4.798 126.087 121.223 0.111 0.000 2.369 132 L HA 0.169 4.508 4.340 -0.001 0.000 0.279 132 L C -0.123 176.793 176.870 0.077 0.000 1.108 132 L CA 0.112 54.916 54.840 -0.061 0.000 0.852 132 L CB -0.093 41.759 42.059 -0.345 0.000 1.169 132 L HN 0.453 nan 8.230 nan 0.000 0.452 133 R N 3.106 123.651 120.500 0.075 0.000 2.670 133 R HA 0.436 4.775 4.340 -0.001 0.000 0.289 133 R C -0.517 175.873 176.300 0.150 0.000 0.965 133 R CA -0.476 55.759 56.100 0.225 0.000 0.899 133 R CB 1.863 32.352 30.300 0.316 0.000 1.173 133 R HN 0.587 nan 8.270 nan 0.000 0.456 134 S N 2.067 117.883 115.700 0.193 0.000 2.794 134 S HA 0.208 4.677 4.470 -0.001 0.000 0.244 134 S C 0.246 174.888 174.600 0.070 0.000 1.045 134 S CA -0.428 57.855 58.200 0.138 0.000 1.114 134 S CB -0.134 63.196 63.200 0.216 0.000 1.085 134 S HN 0.505 nan 8.310 nan 0.000 0.488 135 F N 1.461 121.495 119.950 0.139 0.000 2.451 135 F HA 0.089 4.615 4.527 -0.001 0.000 0.299 135 F C 2.342 178.191 175.800 0.082 0.000 1.101 135 F CA 0.875 58.938 58.000 0.106 0.000 1.436 135 F CB 0.312 39.375 39.000 0.105 0.000 1.074 135 F HN 0.364 nan 8.300 nan 0.000 0.553 136 Q N -0.657 119.275 119.800 0.220 0.000 2.280 136 Q HA 0.068 4.407 4.340 -0.001 0.000 0.201 136 Q C 0.816 176.876 176.000 0.100 0.000 0.890 136 Q CA 0.241 56.132 55.803 0.146 0.000 0.947 136 Q CB -0.194 28.617 28.738 0.122 0.000 1.081 136 Q HN 0.437 nan 8.270 nan 0.000 0.502 137 N N 0.473 119.228 118.700 0.091 0.000 2.946 137 N HA -0.223 4.516 4.740 -0.001 0.000 0.223 137 N C -0.141 175.406 175.510 0.061 0.000 0.850 137 N CA 1.702 54.792 53.050 0.067 0.000 1.057 137 N CB -0.587 37.933 38.487 0.054 0.000 1.020 137 N HN 0.223 nan 8.380 nan 0.000 0.616 138 K N 1.270 121.709 120.400 0.065 0.000 2.234 138 K HA 0.127 4.446 4.320 -0.001 0.000 0.282 138 K C -0.499 176.130 176.600 0.048 0.000 1.039 138 K CA -0.482 55.834 56.287 0.049 0.000 0.928 138 K CB 0.474 33.004 32.500 0.051 0.000 1.039 138 K HN -0.015 nan 8.250 nan 0.000 0.470 139 K N 2.078 122.487 120.400 0.014 0.000 2.218 139 K HA 0.176 4.495 4.320 -0.001 0.000 0.276 139 K C -0.137 176.451 176.600 -0.020 0.000 1.022 139 K CA -0.274 55.998 56.287 -0.025 0.000 0.946 139 K CB 1.469 33.922 32.500 -0.078 0.000 1.000 139 K HN 0.862 nan 8.250 nan 0.000 0.468 140 S N 1.912 117.597 115.700 -0.025 0.000 2.643 140 S HA 0.514 4.983 4.470 -0.001 0.000 0.270 140 S C -1.145 173.434 174.600 -0.035 0.000 1.166 140 S CA -1.053 57.132 58.200 -0.024 0.000 0.815 140 S CB 1.005 64.203 63.200 -0.003 0.000 1.139 140 S HN 0.395 nan 8.310 nan 0.000 0.472 141 L N 1.799 122.995 121.223 -0.045 0.000 2.309 141 L HA 0.642 4.981 4.340 -0.001 0.000 0.282 141 L C -1.021 175.807 176.870 -0.070 0.000 1.036 141 L CA -1.017 53.797 54.840 -0.044 0.000 0.806 141 L CB 1.915 43.936 42.059 -0.063 0.000 1.220 141 L HN 0.654 nan 8.230 nan 0.000 0.429 142 V N 3.308 123.208 119.914 -0.022 0.000 2.294 142 V HA 0.422 4.541 4.120 -0.001 0.000 0.272 142 V C 0.428 176.535 176.094 0.022 0.000 1.027 142 V CA -0.579 61.663 62.300 -0.097 0.000 0.823 142 V CB 1.120 32.911 31.823 -0.054 0.000 1.030 142 V HN 0.822 nan 8.190 nan 0.000 0.457 143 A N 4.333 127.114 122.820 -0.064 0.000 2.309 143 A HA 0.787 5.107 4.320 -0.001 0.000 0.298 143 A C 0.338 177.959 177.584 0.061 0.000 1.165 143 A CA -0.435 51.558 52.037 -0.073 0.000 0.821 143 A CB 0.574 19.501 19.000 -0.121 0.000 1.102 143 A HN 0.778 nan 8.150 nan 0.000 0.500 144 F N 1.607 121.604 119.950 0.078 0.000 2.287 144 F HA 0.379 4.905 4.527 -0.001 0.000 0.276 144 F C 0.969 176.800 175.800 0.051 0.000 1.047 144 F CA 0.152 58.199 58.000 0.078 0.000 1.194 144 F CB -0.610 38.455 39.000 0.109 0.000 1.118 144 F HN 0.398 nan 8.300 nan 0.000 0.556 145 K N 1.703 121.988 120.400 -0.192 0.000 2.312 145 K HA 0.447 4.767 4.320 -0.001 0.000 0.287 145 K C -1.275 175.224 176.600 -0.169 0.000 1.062 145 K CA -0.055 56.166 56.287 -0.109 0.000 0.934 145 K CB 0.156 32.592 32.500 -0.106 0.000 1.027 145 K HN 0.377 nan 8.250 nan 0.000 0.478 146 I N 5.885 126.402 120.570 -0.089 0.000 2.439 146 I HA 0.266 4.435 4.170 -0.001 0.000 0.283 146 I C -0.639 175.422 176.117 -0.095 0.000 1.023 146 I CA -0.471 60.755 61.300 -0.123 0.000 1.100 146 I CB 1.659 39.580 38.000 -0.132 0.000 1.238 146 I HN 0.583 nan 8.210 nan 0.000 0.445 147 M N 8.933 128.472 119.600 -0.101 0.000 2.106 147 M HA 0.499 4.978 4.480 -0.001 0.000 0.288 147 M C -2.760 173.499 176.300 -0.068 0.000 0.941 147 M CA -1.562 53.700 55.300 -0.064 0.000 0.934 147 M CB 2.231 34.807 32.600 -0.040 0.000 1.551 147 M HN 0.089 nan 8.290 nan 0.000 0.437 148 P HA 0.012 nan 4.420 nan 0.000 0.262 148 P C -0.682 176.606 177.300 -0.020 0.000 1.182 148 P CA -0.131 62.941 63.100 -0.046 0.000 0.761 148 P CB 0.277 31.956 31.700 -0.035 0.000 0.795 149 L N 3.825 125.046 121.223 -0.003 0.000 2.461 149 L HA -0.010 4.329 4.340 -0.001 0.000 0.272 149 L C 1.715 178.587 176.870 0.004 0.000 1.197 149 L CA 1.084 55.929 54.840 0.009 0.000 0.836 149 L CB 0.072 42.149 42.059 0.029 0.000 1.105 149 L HN 0.447 nan 8.230 nan 0.000 0.477 150 E N 0.571 120.774 120.200 0.004 0.000 2.152 150 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 150 E C -0.386 176.214 176.600 -0.000 0.000 0.934 150 E CA 0.432 56.833 56.400 0.002 0.000 0.869 150 E CB 0.409 30.112 29.700 0.005 0.000 0.842 150 E HN 0.620 nan 8.360 nan 0.000 0.472 151 D N -0.034 120.368 120.400 0.002 0.000 2.620 151 D HA 0.117 4.756 4.640 -0.001 0.000 0.252 151 D C 0.777 177.081 176.300 0.006 0.000 1.207 151 D CA -0.296 53.704 54.000 0.001 0.000 0.884 151 D CB 0.912 41.716 40.800 0.006 0.000 1.262 151 D HN -0.269 nan 8.370 nan 0.000 0.552 152 M N 2.691 122.283 119.600 -0.013 0.000 2.521 152 M HA -0.092 4.387 4.480 -0.001 0.000 0.260 152 M C 0.896 177.252 176.300 0.093 0.000 1.068 152 M CA 0.879 56.172 55.300 -0.013 0.000 1.060 152 M CB -1.221 31.323 32.600 -0.094 0.000 1.398 152 M HN 0.504 nan 8.290 nan 0.000 0.473 153 N N 0.255 118.986 118.700 0.051 0.000 2.223 153 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 153 N C 1.464 176.995 175.510 0.035 0.000 1.016 153 N CA 1.143 54.216 53.050 0.039 0.000 0.863 153 N CB -0.032 38.463 38.487 0.013 0.000 0.983 153 N HN 0.466 nan 8.380 nan 0.000 0.429 154 E N 0.074 120.304 120.200 0.051 0.000 2.070 154 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 154 E C 1.598 178.247 176.600 0.081 0.000 1.004 154 E CA 1.111 57.544 56.400 0.054 0.000 0.805 154 E CB -0.214 29.518 29.700 0.053 0.000 0.744 154 E HN 0.432 nan 8.360 nan 0.000 0.451 155 F N 1.726 121.651 119.950 -0.040 0.000 2.126 155 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 155 F C 2.189 177.995 175.800 0.010 0.000 1.096 155 F CA 1.891 59.868 58.000 -0.038 0.000 1.255 155 F CB -0.680 38.212 39.000 -0.181 0.000 0.997 155 F HN -0.132 nan 8.300 nan 0.000 0.479 156 T N 0.040 114.325 114.554 -0.449 0.000 2.708 156 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 156 T C 1.838 176.378 174.700 -0.267 0.000 1.037 156 T CA 2.194 64.012 62.100 -0.470 0.000 1.146 156 T CB -0.794 67.947 68.868 -0.211 0.000 0.865 156 T HN 0.401 nan 8.240 nan 0.000 0.435 157 T N 0.828 115.306 114.554 -0.127 0.000 2.684 157 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 157 T C 1.763 176.423 174.700 -0.067 0.000 1.036 157 T CA 1.773 63.829 62.100 -0.073 0.000 1.148 157 T CB -0.612 68.243 68.868 -0.021 0.000 0.863 157 T HN 0.565 nan 8.240 nan 0.000 0.436 158 H N 1.437 120.432 119.070 -0.124 0.000 2.353 158 H HA -0.046 4.509 4.556 -0.001 0.000 0.298 158 H C 1.984 177.245 175.328 -0.111 0.000 1.103 158 H CA 1.630 57.626 56.048 -0.087 0.000 1.293 158 H CB -0.636 29.101 29.762 -0.041 0.000 1.372 158 H HN 0.357 nan 8.280 nan 0.000 0.501 159 I N -0.138 120.289 120.570 -0.237 0.000 2.163 159 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 159 I C 2.321 178.308 176.117 -0.217 0.000 1.085 159 I CA 1.326 62.471 61.300 -0.259 0.000 1.347 159 I CB -0.344 37.482 38.000 -0.290 0.000 1.044 159 I HN 0.294 nan 8.210 nan 0.000 0.408 160 L N 0.199 121.313 121.223 -0.181 0.000 2.093 160 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 160 L C 2.488 179.285 176.870 -0.121 0.000 1.085 160 L CA 1.365 56.127 54.840 -0.129 0.000 0.755 160 L CB -0.543 41.453 42.059 -0.104 0.000 0.904 160 L HN 0.248 nan 8.230 nan 0.000 0.435 161 E N -0.332 119.783 120.200 -0.143 0.000 2.031 161 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 161 E C 2.241 178.764 176.600 -0.128 0.000 0.994 161 E CA 1.481 57.807 56.400 -0.124 0.000 0.800 161 E CB -0.061 29.575 29.700 -0.108 0.000 0.752 161 E HN 0.200 nan 8.360 nan 0.000 0.447 162 V N 1.523 121.307 119.914 -0.218 0.000 2.219 162 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 162 V C 2.287 178.382 176.094 0.002 0.000 1.053 162 V CA 2.022 64.259 62.300 -0.105 0.000 1.009 162 V CB -0.549 31.134 31.823 -0.233 0.000 0.636 162 V HN 0.313 nan 8.190 nan 0.000 0.445 163 I N 0.278 120.806 120.570 -0.070 0.000 2.248 163 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 163 I C 2.374 178.484 176.117 -0.013 0.000 1.107 163 I CA 2.120 63.394 61.300 -0.043 0.000 1.373 163 I CB -0.575 37.386 38.000 -0.064 0.000 1.055 163 I HN 0.394 nan 8.210 nan 0.000 0.418 164 N N 0.707 119.387 118.700 -0.032 0.000 2.109 164 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 164 N C 1.863 177.354 175.510 -0.033 0.000 1.034 164 N CA 1.532 54.562 53.050 -0.034 0.000 0.846 164 N CB -0.178 38.280 38.487 -0.049 0.000 1.010 164 N HN 0.305 nan 8.380 nan 0.000 0.425 165 A N 0.494 123.288 122.820 -0.043 0.000 1.851 165 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 165 A C 1.949 179.465 177.584 -0.114 0.000 1.195 165 A CA 1.537 53.513 52.037 -0.102 0.000 0.622 165 A CB -1.228 17.691 19.000 -0.137 0.000 0.831 165 A HN 0.509 nan 8.150 nan 0.000 0.444 166 H N -1.539 117.491 119.070 -0.065 0.000 2.456 166 H HA -0.104 4.451 4.556 -0.002 0.000 0.296 166 H C 2.111 177.413 175.328 -0.042 0.000 1.079 166 H CA 1.717 57.736 56.048 -0.048 0.000 1.322 166 H CB -0.207 29.529 29.762 -0.043 0.000 1.388 166 H HN 0.558 nan 8.280 nan 0.000 0.538 167 M N 0.620 120.257 119.600 0.062 0.000 2.077 167 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 167 M C 2.263 178.557 176.300 -0.009 0.000 1.070 167 M CA 1.303 56.614 55.300 0.019 0.000 1.125 167 M CB 0.045 32.646 32.600 0.002 0.000 1.339 167 M HN 0.025 nan 8.290 nan 0.000 0.409 168 V N 0.895 120.789 119.914 -0.034 0.000 2.223 168 V HA -0.306 3.814 4.120 -0.001 0.000 0.244 168 V C 2.367 178.429 176.094 -0.055 0.000 1.045 168 V CA 1.944 64.214 62.300 -0.050 0.000 1.000 168 V CB -1.289 30.489 31.823 -0.074 0.000 0.635 168 V HN 0.523 nan 8.190 nan 0.000 0.445 169 L N 1.469 122.640 121.223 -0.086 0.000 2.021 169 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 169 L C 2.879 179.729 176.870 -0.033 0.000 1.074 169 L CA 2.284 57.075 54.840 -0.083 0.000 0.760 169 L CB -0.954 41.023 42.059 -0.136 0.000 0.889 169 L HN 0.627 nan 8.230 nan 0.000 0.433 170 S N -0.154 115.538 115.700 -0.013 0.000 2.356 170 S HA -0.222 4.247 4.470 -0.001 0.000 0.223 170 S C 1.902 176.503 174.600 0.002 0.000 1.032 170 S CA 1.149 59.355 58.200 0.009 0.000 1.005 170 S CB -0.412 62.804 63.200 0.028 0.000 0.867 170 S HN 0.392 nan 8.310 nan 0.000 0.449 171 K N 1.962 122.360 120.400 -0.004 0.000 2.103 171 K HA 0.060 4.379 4.320 -0.001 0.000 0.207 171 K C 2.405 179.001 176.600 -0.006 0.000 1.048 171 K CA 1.183 57.467 56.287 -0.005 0.000 0.930 171 K CB -0.588 31.906 32.500 -0.009 0.000 0.716 171 K HN 0.535 nan 8.250 nan 0.000 0.444 172 A N 1.633 124.446 122.820 -0.012 0.000 2.172 172 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 172 A C 0.752 178.337 177.584 0.001 0.000 1.154 172 A CA 0.912 52.944 52.037 -0.009 0.000 0.701 172 A CB -0.507 18.481 19.000 -0.020 0.000 0.789 172 A HN 0.371 nan 8.150 nan 0.000 0.465 173 N N 0.616 119.318 118.700 0.004 0.000 2.758 173 N HA 0.271 5.010 4.740 -0.001 0.000 0.293 173 N C -1.304 174.211 175.510 0.008 0.000 1.273 173 N CA -0.057 52.999 53.050 0.009 0.000 1.022 173 N CB 0.368 38.862 38.487 0.013 0.000 1.334 173 N HN 0.189 nan 8.380 nan 0.000 0.519 174 S N 0.070 115.773 115.700 0.005 0.000 2.583 174 S HA 0.182 4.651 4.470 -0.001 0.000 0.294 174 S C -1.145 173.457 174.600 0.003 0.000 1.121 174 S CA -0.843 57.360 58.200 0.004 0.000 0.910 174 S CB 2.067 65.269 63.200 0.004 0.000 1.102 174 S HN 0.143 nan 8.310 nan 0.000 0.451 175 Q N 0.000 119.802 119.800 0.003 0.000 2.315 175 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 175 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481