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 2vvj_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMSAIKPDMK INLRMEGNVN GHHFVIDGDG TGKPFEGKQS MDLEVKEGGP DATA SEQUENCE LPFAFDILTT AXXXXNRVFA EYPDHIQDYF KQSFPKGYSW ERSLTFEDGG DATA SEQUENCE ICIARNDITM EGDTFYNKVR FHGVNFPANG PVMQKKTLKW EPSTEKMYVR DATA SEQUENCE DGVLTGDITM ALLLEGNAHY RCDSRTTYKA KEKGVKLPGY HLVDHCIEIL DATA SEQUENCE SHDKDYNKVK LYEHAVAHSG LPD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.347 175.328 0.032 0.000 0.993 0 H CA 0.000 56.058 56.048 0.017 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 3.127 122.789 119.600 0.103 0.000 2.852 1 M HA 0.241 4.599 4.480 -0.204 0.000 0.321 1 M C 0.874 177.225 176.300 0.086 0.000 1.337 1 M CA 0.259 55.585 55.300 0.044 0.000 1.406 1 M CB 0.238 32.892 32.600 0.090 0.000 1.152 1 M HN 0.551 nan 8.290 nan 0.000 0.508 2 S N 1.276 117.030 115.700 0.089 0.000 2.425 2 S HA 0.142 4.490 4.470 -0.204 0.000 0.225 2 S C 1.327 176.004 174.600 0.128 0.000 1.024 2 S CA 0.595 58.875 58.200 0.133 0.000 0.951 2 S CB -0.048 63.242 63.200 0.149 0.000 0.796 2 S HN 0.838 nan 8.310 nan 0.000 0.498 3 A N 0.426 123.298 122.820 0.086 0.000 2.899 3 A HA -0.156 4.042 4.320 -0.204 0.000 0.257 3 A C 0.269 177.872 177.584 0.031 0.000 1.335 3 A CA 0.964 53.034 52.037 0.054 0.000 0.924 3 A CB -2.708 16.322 19.000 0.051 0.000 1.105 3 A HN 0.661 nan 8.150 nan 0.000 0.765 4 I N 1.386 121.999 120.570 0.072 0.000 2.396 4 I HA 0.169 4.216 4.170 -0.204 0.000 0.289 4 I C 0.582 176.809 176.117 0.183 0.000 1.056 4 I CA -0.296 61.036 61.300 0.054 0.000 1.365 4 I CB 0.689 38.709 38.000 0.033 0.000 1.407 4 I HN 0.122 nan 8.210 nan 0.000 0.509 5 K N 7.944 128.402 120.400 0.096 0.000 2.118 5 K HA 0.303 4.500 4.320 -0.204 0.000 0.264 5 K C -1.744 175.008 176.600 0.254 0.000 1.000 5 K CA -1.975 54.389 56.287 0.128 0.000 0.929 5 K CB 0.471 32.993 32.500 0.037 0.000 1.021 5 K HN 0.165 nan 8.250 nan 0.000 0.463 6 P HA -0.098 nan 4.420 nan 0.000 0.219 6 P C -0.507 176.930 177.300 0.229 0.000 1.146 6 P CA 1.393 64.652 63.100 0.264 0.000 0.808 6 P CB 0.375 32.129 31.700 0.091 0.000 0.779 7 D N -0.447 120.046 120.400 0.155 0.000 2.549 7 D HA 0.300 4.817 4.640 -0.204 0.000 0.251 7 D C -0.140 176.230 176.300 0.116 0.000 1.153 7 D CA -0.135 53.949 54.000 0.141 0.000 0.861 7 D CB 1.338 42.193 40.800 0.092 0.000 1.207 7 D HN -0.117 nan 8.370 nan 0.000 0.543 8 M N 1.260 120.964 119.600 0.173 0.000 2.535 8 M HA 0.355 4.712 4.480 -0.204 0.000 0.314 8 M C 0.052 176.435 176.300 0.139 0.000 1.153 8 M CA -0.648 54.724 55.300 0.119 0.000 0.924 8 M CB 2.544 35.248 32.600 0.174 0.000 1.710 8 M HN -0.025 nan 8.290 nan 0.000 0.451 9 K N 1.649 122.074 120.400 0.040 0.000 2.087 9 K HA 0.781 4.978 4.320 -0.204 0.000 0.255 9 K C -0.864 175.772 176.600 0.061 0.000 0.988 9 K CA -0.452 55.851 56.287 0.028 0.000 0.915 9 K CB 1.367 33.849 32.500 -0.031 0.000 1.043 9 K HN 0.526 nan 8.250 nan 0.000 0.457 10 I N 1.207 121.800 120.570 0.038 0.000 2.478 10 I HA 0.226 4.274 4.170 -0.204 0.000 0.287 10 I C -0.519 175.568 176.117 -0.049 0.000 1.042 10 I CA -0.708 60.626 61.300 0.057 0.000 1.067 10 I CB 1.709 39.769 38.000 0.099 0.000 1.233 10 I HN 0.530 nan 8.210 nan 0.000 0.431 11 N N 7.035 125.641 118.700 -0.156 0.000 2.361 11 N HA 0.741 5.358 4.740 -0.204 0.000 0.302 11 N C -1.802 173.709 175.510 0.003 0.000 1.074 11 N CA -0.451 52.521 53.050 -0.129 0.000 0.850 11 N CB 2.628 40.928 38.487 -0.311 0.000 1.228 11 N HN 0.620 nan 8.380 nan 0.000 0.491 12 L N 2.142 123.402 121.223 0.062 0.000 2.513 12 L HA 0.515 4.732 4.340 -0.204 0.000 0.261 12 L C -1.488 175.442 176.870 0.100 0.000 0.945 12 L CA -0.684 54.213 54.840 0.094 0.000 0.848 12 L CB 2.047 44.162 42.059 0.094 0.000 1.334 12 L HN 0.592 nan 8.230 nan 0.000 0.407 13 R N 5.222 125.782 120.500 0.099 0.000 2.514 13 R HA 0.565 4.782 4.340 -0.204 0.000 0.296 13 R C -1.644 174.701 176.300 0.075 0.000 1.012 13 R CA -0.589 55.564 56.100 0.089 0.000 0.897 13 R CB 1.763 32.114 30.300 0.084 0.000 1.184 13 R HN 0.783 nan 8.270 nan 0.000 0.440 14 M N 3.855 123.506 119.600 0.085 0.000 2.227 14 M HA 0.397 4.754 4.480 -0.204 0.000 0.335 14 M C -1.229 175.084 176.300 0.022 0.000 1.053 14 M CA -0.286 55.062 55.300 0.079 0.000 0.973 14 M CB 1.601 34.285 32.600 0.141 0.000 1.623 14 M HN 0.602 nan 8.290 nan 0.000 0.434 15 E N 2.846 123.003 120.200 -0.071 0.000 2.212 15 E HA 0.796 5.024 4.350 -0.204 0.000 0.268 15 E C -0.591 175.719 176.600 -0.484 0.000 0.902 15 E CA -0.791 55.458 56.400 -0.252 0.000 0.779 15 E CB 2.491 32.132 29.700 -0.098 0.000 1.172 15 E HN 0.933 nan 8.360 nan 0.000 0.409 16 G N 1.574 109.734 108.800 -1.068 0.000 2.550 16 G HA2 0.304 4.141 3.960 -0.204 0.000 0.293 16 G HA3 0.304 4.141 3.960 -0.204 0.000 0.293 16 G C -1.617 172.583 174.900 -1.166 0.000 1.402 16 G CA -0.544 43.827 45.100 -1.215 0.000 0.784 16 G HN 0.357 nan 8.290 nan 0.000 0.482 17 N N -0.443 117.947 118.700 -0.517 0.000 2.542 17 N HA 0.463 5.081 4.740 -0.204 0.000 0.288 17 N C -1.743 173.913 175.510 0.244 0.000 1.115 17 N CA -0.201 52.865 53.050 0.027 0.000 0.924 17 N CB 2.199 40.809 38.487 0.204 0.000 1.526 17 N HN 0.376 nan 8.380 nan 0.000 0.515 18 V N 4.016 124.119 119.914 0.316 0.000 2.487 18 V HA 0.385 4.383 4.120 -0.204 0.000 0.298 18 V C 0.847 177.027 176.094 0.144 0.000 1.028 18 V CA -0.614 61.746 62.300 0.099 0.000 0.860 18 V CB 1.157 32.637 31.823 -0.571 0.000 0.991 18 V HN 0.923 nan 8.190 nan 0.000 0.427 19 N N 3.448 122.256 118.700 0.180 0.000 2.753 19 N HA -0.209 4.409 4.740 -0.204 0.000 0.251 19 N C 0.987 176.609 175.510 0.187 0.000 1.097 19 N CA 1.956 55.114 53.050 0.180 0.000 0.786 19 N CB -0.941 37.642 38.487 0.160 0.000 1.137 19 N HN 1.600 nan 8.380 nan 0.000 0.566 20 G N -1.716 107.204 108.800 0.200 0.000 2.194 20 G HA2 -0.332 3.505 3.960 -0.204 0.000 0.236 20 G HA3 -0.332 3.505 3.960 -0.204 0.000 0.236 20 G C -0.138 174.903 174.900 0.236 0.000 0.987 20 G CA 0.398 45.609 45.100 0.186 0.000 0.635 20 G HN 0.859 nan 8.290 nan 0.000 0.520 21 H N 0.469 119.670 119.070 0.218 0.000 2.761 21 H HA 0.588 5.022 4.556 -0.204 0.000 0.284 21 H C 0.419 175.965 175.328 0.364 0.000 1.105 21 H CA -0.402 55.815 56.048 0.282 0.000 1.352 21 H CB 0.150 30.104 29.762 0.320 0.000 1.423 21 H HN 0.441 nan 8.280 nan 0.000 0.464 22 H N 5.101 124.135 119.070 -0.059 0.000 2.652 22 H HA 0.326 4.759 4.556 -0.204 0.000 0.349 22 H C -0.994 174.363 175.328 0.048 0.000 1.099 22 H CA -0.053 55.962 56.048 -0.056 0.000 1.417 22 H CB 0.169 29.875 29.762 -0.093 0.000 1.457 22 H HN 0.527 nan 8.280 nan 0.000 0.568 23 F N 1.704 121.318 119.950 -0.560 0.000 2.645 23 F HA 0.630 5.034 4.527 -0.205 0.000 0.310 23 F C -2.091 173.484 175.800 -0.375 0.000 1.102 23 F CA -1.187 56.639 58.000 -0.289 0.000 0.952 23 F CB 0.663 39.674 39.000 0.018 0.000 1.326 23 F HN 0.287 nan 8.300 nan 0.000 0.456 24 V N 3.059 123.007 119.914 0.056 0.000 2.638 24 V HA 0.589 4.587 4.120 -0.204 0.000 0.306 24 V C -0.604 175.595 176.094 0.176 0.000 1.052 24 V CA -0.690 61.643 62.300 0.054 0.000 0.885 24 V CB 1.889 33.733 31.823 0.036 0.000 0.999 24 V HN 0.754 nan 8.190 nan 0.000 0.424 25 I N 3.308 123.985 120.570 0.180 0.000 2.499 25 I HA 0.481 4.529 4.170 -0.204 0.000 0.288 25 I C -1.132 175.064 176.117 0.133 0.000 1.048 25 I CA -0.480 60.922 61.300 0.172 0.000 1.062 25 I CB 2.225 40.342 38.000 0.194 0.000 1.238 25 I HN 0.476 nan 8.210 nan 0.000 0.426 26 D N 4.302 124.772 120.400 0.117 0.000 2.163 26 D HA 0.643 5.160 4.640 -0.204 0.000 0.248 26 D C -0.040 176.320 176.300 0.099 0.000 1.035 26 D CA -0.015 54.044 54.000 0.099 0.000 0.872 26 D CB 2.296 43.146 40.800 0.083 0.000 1.183 26 D HN 0.701 nan 8.370 nan 0.000 0.445 27 G N 0.816 109.669 108.800 0.089 0.000 2.591 27 G HA2 0.519 4.356 3.960 -0.204 0.000 0.306 27 G HA3 0.519 4.356 3.960 -0.204 0.000 0.306 27 G C -1.281 173.651 174.900 0.053 0.000 1.334 27 G CA -0.567 44.581 45.100 0.079 0.000 0.981 27 G HN 0.243 nan 8.290 nan 0.000 0.491 28 D N 0.185 120.610 120.400 0.041 0.000 2.863 28 D HA 0.653 5.170 4.640 -0.204 0.000 0.245 28 D C 0.091 176.400 176.300 0.014 0.000 1.211 28 D CA 0.030 54.043 54.000 0.021 0.000 0.888 28 D CB 2.228 43.040 40.800 0.021 0.000 1.483 28 D HN 0.760 nan 8.370 nan 0.000 0.533 29 G N 0.140 108.942 108.800 0.002 0.000 2.682 29 G HA2 0.711 4.549 3.960 -0.204 0.000 0.303 29 G HA3 0.711 4.549 3.960 -0.204 0.000 0.303 29 G C -1.134 173.760 174.900 -0.009 0.000 1.341 29 G CA -0.599 44.497 45.100 -0.007 0.000 0.784 29 G HN 0.384 nan 8.290 nan 0.000 0.497 30 T N -3.024 111.517 114.554 -0.022 0.000 2.903 30 T HA 0.853 5.081 4.350 -0.204 0.000 0.299 30 T C -0.108 174.559 174.700 -0.055 0.000 1.093 30 T CA -0.110 61.993 62.100 0.004 0.000 1.002 30 T CB 2.040 70.926 68.868 0.029 0.000 1.127 30 T HN 1.870 nan 8.240 nan 0.000 0.488 31 G N 0.390 109.212 108.800 0.036 0.000 2.684 31 G HA2 0.633 4.471 3.960 -0.204 0.000 0.290 31 G HA3 0.633 4.471 3.960 -0.204 0.000 0.290 31 G C -1.764 173.341 174.900 0.342 0.000 1.425 31 G CA -1.141 43.973 45.100 0.022 0.000 0.822 31 G HN 0.733 nan 8.290 nan 0.000 0.482 32 K N 1.749 122.359 120.400 0.349 0.000 2.540 32 K HA 0.279 4.476 4.320 -0.204 0.000 0.218 32 K C -1.977 174.837 176.600 0.356 0.000 1.017 32 K CA -1.638 54.845 56.287 0.327 0.000 1.029 32 K CB 2.775 35.402 32.500 0.212 0.000 1.348 32 K HN 0.091 nan 8.250 nan 0.000 0.508 33 P HA -0.165 nan 4.420 nan 0.000 0.216 33 P C 0.492 177.657 177.300 -0.226 0.000 1.150 33 P CA 1.327 64.304 63.100 -0.204 0.000 0.843 33 P CB 0.126 31.485 31.700 -0.569 0.000 0.787 34 F N -0.709 119.292 119.950 0.085 0.000 2.615 34 F HA 0.037 4.441 4.527 -0.204 0.000 0.297 34 F C 1.998 177.856 175.800 0.096 0.000 1.124 34 F CA 0.844 58.892 58.000 0.079 0.000 1.451 34 F CB -0.572 38.462 39.000 0.057 0.000 1.103 34 F HN -0.033 nan 8.300 nan 0.000 0.569 35 E N -0.355 119.992 120.200 0.246 0.000 2.472 35 E HA 0.160 4.388 4.350 -0.204 0.000 0.196 35 E C 1.445 178.158 176.600 0.188 0.000 1.033 35 E CA 0.417 56.928 56.400 0.186 0.000 0.886 35 E CB 0.176 29.962 29.700 0.143 0.000 0.944 35 E HN 0.319 nan 8.360 nan 0.000 0.492 36 G N 2.459 111.372 108.800 0.188 0.000 2.225 36 G HA2 -0.294 3.543 3.960 -0.204 0.000 0.264 36 G HA3 -0.294 3.543 3.960 -0.204 0.000 0.264 36 G C -0.221 174.813 174.900 0.223 0.000 1.060 36 G CA 0.510 45.731 45.100 0.203 0.000 0.833 36 G HN 0.111 nan 8.290 nan 0.000 0.498 37 K N -0.277 120.223 120.400 0.166 0.000 2.422 37 K HA 0.661 4.859 4.320 -0.204 0.000 0.251 37 K C -0.018 176.501 176.600 -0.135 0.000 0.933 37 K CA -0.800 55.467 56.287 -0.034 0.000 0.798 37 K CB 1.931 34.410 32.500 -0.035 0.000 1.238 37 K HN 0.546 nan 8.250 nan 0.000 0.428 38 Q N -0.361 119.221 119.800 -0.364 0.000 2.435 38 Q HA 0.617 4.835 4.340 -0.204 0.000 0.282 38 Q C -1.453 174.396 176.000 -0.252 0.000 1.020 38 Q CA -1.061 54.468 55.803 -0.456 0.000 0.820 38 Q CB 2.110 30.298 28.738 -0.916 0.000 1.436 38 Q HN 0.587 nan 8.270 nan 0.000 0.395 39 S N 1.570 117.201 115.700 -0.116 0.000 2.569 39 S HA 0.853 5.200 4.470 -0.204 0.000 0.280 39 S C -0.799 173.793 174.600 -0.013 0.000 1.111 39 S CA -0.780 57.438 58.200 0.030 0.000 0.887 39 S CB 2.078 65.365 63.200 0.146 0.000 1.095 39 S HN 0.848 nan 8.310 nan 0.000 0.476 40 M N 2.065 121.680 119.600 0.026 0.000 2.365 40 M HA 0.413 4.770 4.480 -0.204 0.000 0.287 40 M C -2.332 173.995 176.300 0.044 0.000 1.154 40 M CA -0.322 54.993 55.300 0.025 0.000 0.941 40 M CB 1.977 34.592 32.600 0.025 0.000 1.704 40 M HN 0.742 nan 8.290 nan 0.000 0.479 41 D N 5.507 125.928 120.400 0.035 0.000 2.280 41 D HA 0.473 4.991 4.640 -0.204 0.000 0.243 41 D C -0.959 175.371 176.300 0.050 0.000 1.129 41 D CA 0.070 54.088 54.000 0.030 0.000 0.848 41 D CB 1.375 42.184 40.800 0.016 0.000 1.107 41 D HN 0.526 nan 8.370 nan 0.000 0.471 42 L N 1.740 122.999 121.223 0.061 0.000 2.334 42 L HA 0.429 4.646 4.340 -0.204 0.000 0.276 42 L C 0.300 177.218 176.870 0.080 0.000 1.014 42 L CA -0.608 54.296 54.840 0.107 0.000 0.815 42 L CB 1.982 44.166 42.059 0.208 0.000 1.268 42 L HN 0.236 nan 8.230 nan 0.000 0.428 43 E N 1.784 122.043 120.200 0.098 0.000 2.246 43 E HA 0.361 4.588 4.350 -0.204 0.000 0.266 43 E C -1.446 175.221 176.600 0.111 0.000 0.880 43 E CA -0.746 55.702 56.400 0.079 0.000 0.762 43 E CB 2.315 32.047 29.700 0.054 0.000 1.180 43 E HN 0.299 nan 8.360 nan 0.000 0.416 44 V N 6.157 126.140 119.914 0.115 0.000 2.421 44 V HA 0.033 4.031 4.120 -0.204 0.000 0.271 44 V C 1.074 177.229 176.094 0.101 0.000 1.031 44 V CA 0.163 62.540 62.300 0.128 0.000 1.032 44 V CB 0.768 32.663 31.823 0.120 0.000 1.009 44 V HN 0.665 nan 8.190 nan 0.000 0.477 45 K N 3.041 123.505 120.400 0.108 0.000 2.308 45 K HA 0.269 4.467 4.320 -0.204 0.000 0.197 45 K C 0.459 177.115 176.600 0.092 0.000 1.049 45 K CA 0.521 56.861 56.287 0.088 0.000 0.991 45 K CB 0.705 33.255 32.500 0.083 0.000 0.836 45 K HN 0.691 nan 8.250 nan 0.000 0.500 46 E N -1.164 119.104 120.200 0.112 0.000 2.340 46 E HA 0.404 4.631 4.350 -0.204 0.000 0.273 46 E C -0.306 176.388 176.600 0.158 0.000 0.891 46 E CA -0.213 56.258 56.400 0.118 0.000 0.757 46 E CB 2.120 31.890 29.700 0.117 0.000 1.231 46 E HN 0.191 nan 8.360 nan 0.000 0.439 47 G N 1.631 110.527 108.800 0.160 0.000 2.176 47 G HA2 -0.228 3.609 3.960 -0.204 0.000 0.253 47 G HA3 -0.228 3.609 3.960 -0.204 0.000 0.253 47 G C 0.444 175.551 174.900 0.345 0.000 0.979 47 G CA -0.210 45.046 45.100 0.261 0.000 0.641 47 G HN 0.730 nan 8.290 nan 0.000 0.530 48 G N 0.716 109.621 108.800 0.176 0.000 2.467 48 G HA2 0.624 4.461 3.960 -0.204 0.000 0.257 48 G HA3 0.624 4.461 3.960 -0.204 0.000 0.257 48 G C -1.206 173.744 174.900 0.082 0.000 1.227 48 G CA -0.260 44.898 45.100 0.097 0.000 0.835 48 G HN 0.332 nan 8.290 nan 0.000 0.556 49 P HA 0.256 nan 4.420 nan 0.000 0.279 49 P C -0.083 177.141 177.300 -0.127 0.000 1.239 49 P CA -0.493 62.588 63.100 -0.031 0.000 0.789 49 P CB 1.287 32.964 31.700 -0.038 0.000 0.933 50 L N 4.776 125.849 121.223 -0.250 0.000 2.455 50 L HA 0.116 4.334 4.340 -0.204 0.000 0.272 50 L C -1.025 175.495 176.870 -0.584 0.000 1.174 50 L CA -1.313 53.183 54.840 -0.574 0.000 0.869 50 L CB 0.277 41.751 42.059 -0.974 0.000 1.130 50 L HN 0.317 nan 8.230 nan 0.000 0.474 51 P HA 0.013 nan 4.420 nan 0.000 0.253 51 P C -0.508 176.671 177.300 -0.202 0.000 1.260 51 P CA 0.409 63.321 63.100 -0.313 0.000 0.800 51 P CB -0.110 31.438 31.700 -0.254 0.000 1.162 52 F N -1.963 117.796 119.950 -0.318 0.000 2.620 52 F HA 0.822 5.226 4.527 -0.204 0.000 0.320 52 F C -0.365 175.202 175.800 -0.388 0.000 1.069 52 F CA -2.401 55.387 58.000 -0.354 0.000 0.953 52 F CB 0.438 39.203 39.000 -0.391 0.000 1.322 52 F HN -0.229 nan 8.300 nan 0.000 0.479 53 A N 1.839 124.535 122.820 -0.207 0.000 2.545 53 A HA 0.131 4.329 4.320 -0.204 0.000 0.253 53 A C 0.578 177.999 177.584 -0.271 0.000 1.074 53 A CA -0.190 51.656 52.037 -0.319 0.000 0.760 53 A CB -0.835 17.986 19.000 -0.300 0.000 1.005 53 A HN 0.940 nan 8.150 nan 0.000 0.506 54 F N 1.867 121.452 119.950 -0.608 0.000 2.216 54 F HA -0.189 4.215 4.527 -0.204 0.000 0.300 54 F C 1.658 177.321 175.800 -0.228 0.000 1.085 54 F CA 2.246 59.961 58.000 -0.475 0.000 1.326 54 F CB 0.138 38.799 39.000 -0.565 0.000 1.027 54 F HN 0.716 nan 8.300 nan 0.000 0.497 55 D N 0.763 121.132 120.400 -0.052 0.000 2.203 55 D HA -0.250 4.267 4.640 -0.204 0.000 0.199 55 D C 2.253 178.658 176.300 0.175 0.000 0.997 55 D CA 1.963 55.958 54.000 -0.009 0.000 0.863 55 D CB -0.569 40.058 40.800 -0.289 0.000 0.928 55 D HN 0.576 nan 8.370 nan 0.000 0.458 56 I N -2.058 118.569 120.570 0.096 0.000 2.493 56 I HA -0.163 3.885 4.170 -0.204 0.000 0.254 56 I C 1.988 178.275 176.117 0.283 0.000 1.160 56 I CA 1.009 62.528 61.300 0.365 0.000 1.445 56 I CB -0.329 37.783 38.000 0.186 0.000 1.086 56 I HN -0.095 nan 8.210 nan 0.000 0.433 57 L N 1.328 122.470 121.223 -0.135 0.000 2.341 57 L HA -0.027 4.190 4.340 -0.204 0.000 0.214 57 L C 2.858 179.696 176.870 -0.054 0.000 1.115 57 L CA 1.243 55.825 54.840 -0.430 0.000 0.820 57 L CB -0.930 40.651 42.059 -0.797 0.000 0.944 57 L HN 0.434 nan 8.230 nan 0.000 0.452 58 T N -3.309 111.330 114.554 0.140 0.000 2.788 58 T HA -0.210 4.018 4.350 -0.204 0.000 0.268 58 T C 1.892 176.679 174.700 0.144 0.000 1.044 58 T CA 1.758 63.984 62.100 0.211 0.000 1.139 58 T CB -0.899 68.184 68.868 0.359 0.000 0.867 58 T HN 0.445 nan 8.240 nan 0.000 0.454 59 T N 0.058 114.657 114.554 0.075 0.000 3.035 59 T HA 0.439 4.667 4.350 -0.204 0.000 0.268 59 T C 1.054 175.775 174.700 0.034 0.000 1.109 59 T CA 0.284 62.337 62.100 -0.078 0.000 1.119 59 T CB -0.583 68.082 68.868 -0.338 0.000 0.900 59 T HN 0.697 nan 8.240 nan 0.000 0.503 66 R N 1.908 122.360 120.500 -0.079 0.000 2.339 66 R HA 0.075 4.293 4.340 -0.204 0.000 0.199 66 R C 1.677 177.689 176.300 -0.479 0.000 1.018 66 R CA 1.025 56.795 56.100 -0.551 0.000 1.036 66 R CB -0.399 28.975 30.300 -1.544 0.000 0.899 66 R HN 0.508 nan 8.270 nan 0.000 0.473 67 V N -2.215 117.528 119.914 -0.285 0.000 2.626 67 V HA 0.002 3.999 4.120 -0.204 0.000 0.252 67 V C 0.728 176.520 176.094 -0.502 0.000 1.067 67 V CA 1.105 63.176 62.300 -0.381 0.000 1.081 67 V CB -0.695 30.752 31.823 -0.627 0.000 0.686 67 V HN 0.052 nan 8.190 nan 0.000 0.468 68 F N 2.458 122.309 119.950 -0.165 0.000 2.640 68 F HA 0.751 5.155 4.527 -0.205 0.000 0.354 68 F C 0.615 176.370 175.800 -0.075 0.000 1.213 68 F CA 0.439 58.375 58.000 -0.107 0.000 1.314 68 F CB -0.274 38.672 39.000 -0.090 0.000 1.679 68 F HN 0.304 nan 8.300 nan 0.000 0.622 69 A N 1.162 124.006 122.820 0.040 0.000 2.459 69 A HA 0.379 4.576 4.320 -0.204 0.000 0.296 69 A C -0.716 176.904 177.584 0.060 0.000 1.039 69 A CA -0.772 51.276 52.037 0.018 0.000 0.698 69 A CB 0.975 19.962 19.000 -0.021 0.000 1.261 69 A HN 0.378 nan 8.150 nan 0.000 0.405 70 E N 2.197 122.403 120.200 0.010 0.000 2.104 70 E HA 0.271 4.498 4.350 -0.204 0.000 0.278 70 E C -1.446 175.130 176.600 -0.041 0.000 1.127 70 E CA 0.091 56.521 56.400 0.050 0.000 0.897 70 E CB 0.243 29.989 29.700 0.078 0.000 1.043 70 E HN 0.536 nan 8.360 nan 0.000 0.410 71 Y N 5.632 125.925 120.300 -0.011 0.000 2.328 71 Y HA 0.267 4.694 4.550 -0.205 0.000 0.337 71 Y C -1.599 174.278 175.900 -0.038 0.000 1.008 71 Y CA -1.919 56.148 58.100 -0.054 0.000 1.129 71 Y CB 1.043 39.456 38.460 -0.078 0.000 1.185 71 Y HN 0.531 nan 8.280 nan 0.000 0.476 72 P HA 0.093 nan 4.420 nan 0.000 0.276 72 P C -0.167 177.129 177.300 -0.007 0.000 1.252 72 P CA -0.245 62.865 63.100 0.017 0.000 0.802 72 P CB 1.324 33.018 31.700 -0.010 0.000 1.035 73 D N -0.201 120.249 120.400 0.082 0.000 2.182 73 D HA -0.182 4.335 4.640 -0.204 0.000 0.201 73 D C 1.600 177.941 176.300 0.067 0.000 0.986 73 D CA 1.766 55.816 54.000 0.083 0.000 0.847 73 D CB -0.724 40.141 40.800 0.108 0.000 0.942 73 D HN 0.696 nan 8.370 nan 0.000 0.467 74 H N -1.049 118.048 119.070 0.046 0.000 2.556 74 H HA 0.258 4.687 4.556 -0.212 0.000 0.268 74 H C 0.405 175.750 175.328 0.027 0.000 0.996 74 H CA 0.035 56.103 56.048 0.035 0.000 1.157 74 H CB -0.178 29.605 29.762 0.034 0.000 1.355 74 H HN 0.049 nan 8.280 nan 0.000 0.597 75 I N 1.773 122.153 120.570 -0.317 0.000 2.406 75 I HA 0.117 4.164 4.170 -0.204 0.000 0.290 75 I C -0.386 175.656 176.117 -0.124 0.000 0.999 75 I CA -1.442 59.721 61.300 -0.228 0.000 1.124 75 I CB 1.784 39.582 38.000 -0.338 0.000 1.289 75 I HN 0.112 nan 8.210 nan 0.000 0.441 76 Q N 4.899 124.616 119.800 -0.138 0.000 2.263 76 Q HA -0.051 4.167 4.340 -0.204 0.000 0.289 76 Q C -0.491 175.287 176.000 -0.370 0.000 1.061 76 Q CA 0.587 56.288 55.803 -0.170 0.000 0.927 76 Q CB 0.508 29.183 28.738 -0.106 0.000 1.154 76 Q HN 0.433 nan 8.270 nan 0.000 0.378 77 D N 4.003 124.128 120.400 -0.457 0.000 2.499 77 D HA 0.005 4.522 4.640 -0.204 0.000 0.225 77 D C -0.100 175.874 176.300 -0.544 0.000 1.124 77 D CA -0.300 53.198 54.000 -0.837 0.000 0.938 77 D CB -0.103 40.317 40.800 -0.634 0.000 1.014 77 D HN 0.774 nan 8.370 nan 0.000 0.517 78 Y N 2.833 122.677 120.300 -0.760 0.000 2.241 78 Y HA -0.245 4.185 4.550 -0.200 0.000 0.286 78 Y C 1.073 176.507 175.900 -0.777 0.000 1.166 78 Y CA 1.781 59.415 58.100 -0.777 0.000 1.203 78 Y CB -0.125 37.721 38.460 -1.022 0.000 0.977 78 Y HN 0.330 nan 8.280 nan 0.000 0.529 79 F N -0.549 119.162 119.950 -0.397 0.000 2.219 79 F HA -0.002 4.399 4.527 -0.209 0.000 0.294 79 F C 2.197 177.896 175.800 -0.169 0.000 1.086 79 F CA 1.011 58.742 58.000 -0.448 0.000 1.330 79 F CB -0.388 38.343 39.000 -0.449 0.000 1.047 79 F HN -0.239 nan 8.300 nan 0.000 0.495 80 K N -0.041 120.343 120.400 -0.027 0.000 2.217 80 K HA -0.089 4.108 4.320 -0.204 0.000 0.202 80 K C 1.824 178.454 176.600 0.050 0.000 1.051 80 K CA 0.657 56.963 56.287 0.031 0.000 0.952 80 K CB -0.144 32.297 32.500 -0.099 0.000 0.736 80 K HN 0.198 nan 8.250 nan 0.000 0.453 81 Q N 0.130 119.863 119.800 -0.110 0.000 2.436 81 Q HA 0.027 4.244 4.340 -0.204 0.000 0.209 81 Q C 1.552 177.438 176.000 -0.189 0.000 0.965 81 Q CA 0.779 56.500 55.803 -0.137 0.000 0.910 81 Q CB 0.360 28.970 28.738 -0.213 0.000 0.980 81 Q HN 0.137 nan 8.270 nan 0.000 0.491 82 S N -0.085 115.466 115.700 -0.249 0.000 2.527 82 S HA 0.091 4.438 4.470 -0.204 0.000 0.222 82 S C 0.233 174.639 174.600 -0.322 0.000 0.985 82 S CA 0.128 58.112 58.200 -0.361 0.000 0.921 82 S CB 0.068 62.979 63.200 -0.483 0.000 0.772 82 S HN 0.159 nan 8.310 nan 0.000 0.529 83 F N 1.632 121.592 119.950 0.015 0.000 2.440 83 F HA 0.370 4.774 4.527 -0.206 0.000 0.328 83 F C -1.456 174.373 175.800 0.048 0.000 1.070 83 F CA -2.192 55.858 58.000 0.082 0.000 1.011 83 F CB 0.703 39.796 39.000 0.156 0.000 1.226 83 F HN -0.155 nan 8.300 nan 0.000 0.491 84 P HA -0.032 nan 4.420 nan 0.000 0.236 84 P C 0.789 178.211 177.300 0.204 0.000 1.177 84 P CA 0.992 64.280 63.100 0.315 0.000 0.773 84 P CB 0.221 32.032 31.700 0.185 0.000 0.878 85 K N -0.186 120.232 120.400 0.030 0.000 2.148 85 K HA 0.116 4.314 4.320 -0.204 0.000 0.204 85 K C 1.252 177.763 176.600 -0.149 0.000 1.050 85 K CA 1.077 57.340 56.287 -0.039 0.000 0.942 85 K CB -0.394 32.073 32.500 -0.055 0.000 0.724 85 K HN 0.260 nan 8.250 nan 0.000 0.446 86 G N 0.304 108.817 108.800 -0.478 0.000 2.610 86 G HA2 -0.204 3.634 3.960 -0.204 0.000 0.304 86 G HA3 -0.204 3.634 3.960 -0.204 0.000 0.304 86 G C -1.143 173.542 174.900 -0.359 0.000 1.309 86 G CA -0.280 44.344 45.100 -0.794 0.000 0.906 86 G HN 0.273 nan 8.290 nan 0.000 0.521 87 Y N -2.309 117.786 120.300 -0.341 0.000 2.670 87 Y HA 0.871 5.300 4.550 -0.202 0.000 0.334 87 Y C -0.206 175.720 175.900 0.044 0.000 1.185 87 Y CA -0.698 57.351 58.100 -0.085 0.000 1.053 87 Y CB 0.953 39.421 38.460 0.012 0.000 1.298 87 Y HN 1.070 nan 8.280 nan 0.000 0.459 88 S N 1.758 117.496 115.700 0.062 0.000 2.600 88 S HA 0.664 5.012 4.470 -0.204 0.000 0.300 88 S C -1.595 173.140 174.600 0.225 0.000 1.087 88 S CA -0.769 57.387 58.200 -0.075 0.000 0.965 88 S CB 1.291 64.457 63.200 -0.057 0.000 1.089 88 S HN 0.848 nan 8.310 nan 0.000 0.496 89 W N 0.802 122.137 121.300 0.058 0.000 2.950 89 W HA 0.733 5.274 4.660 -0.199 0.000 0.340 89 W C -1.261 175.229 176.519 -0.047 0.000 1.139 89 W CA -0.748 56.617 57.345 0.032 0.000 1.188 89 W CB 0.764 30.245 29.460 0.035 0.000 1.426 89 W HN 0.505 nan 8.180 nan 0.000 0.531 90 E N 1.886 122.286 120.200 0.334 0.000 2.238 90 E HA 0.529 4.757 4.350 -0.204 0.000 0.267 90 E C -1.215 175.516 176.600 0.219 0.000 0.887 90 E CA -1.103 55.440 56.400 0.239 0.000 0.769 90 E CB 3.544 33.287 29.700 0.072 0.000 1.187 90 E HN 0.379 nan 8.360 nan 0.000 0.416 91 R N 1.063 121.690 120.500 0.212 0.000 2.651 91 R HA 0.366 4.584 4.340 -0.204 0.000 0.278 91 R C -1.404 174.889 176.300 -0.013 0.000 1.010 91 R CA -0.455 55.665 56.100 0.033 0.000 0.896 91 R CB 1.676 31.957 30.300 -0.032 0.000 1.211 91 R HN 0.637 nan 8.270 nan 0.000 0.456 92 S N 4.271 119.929 115.700 -0.069 0.000 2.472 92 S HA 0.563 4.910 4.470 -0.204 0.000 0.303 92 S C -0.561 173.974 174.600 -0.109 0.000 1.099 92 S CA -0.850 57.304 58.200 -0.076 0.000 1.077 92 S CB 1.310 64.470 63.200 -0.066 0.000 1.031 92 S HN 0.472 nan 8.310 nan 0.000 0.487 93 L N 2.859 124.025 121.223 -0.094 0.000 2.316 93 L HA 0.453 4.671 4.340 -0.204 0.000 0.280 93 L C -0.470 176.303 176.870 -0.163 0.000 1.006 93 L CA -0.480 54.260 54.840 -0.167 0.000 0.836 93 L CB 1.842 43.869 42.059 -0.054 0.000 1.221 93 L HN 0.724 nan 8.230 nan 0.000 0.418 94 T N 3.043 117.449 114.554 -0.246 0.000 2.770 94 T HA 0.506 4.734 4.350 -0.204 0.000 0.297 94 T C -0.279 174.284 174.700 -0.227 0.000 0.997 94 T CA -0.266 61.748 62.100 -0.143 0.000 0.949 94 T CB 0.235 69.046 68.868 -0.095 0.000 0.941 94 T HN 0.054 nan 8.240 nan 0.000 0.457 95 F N 1.877 121.804 119.950 -0.039 0.000 2.377 95 F HA 0.270 4.677 4.527 -0.200 0.000 0.328 95 F C 1.931 177.683 175.800 -0.080 0.000 1.094 95 F CA -1.093 56.849 58.000 -0.097 0.000 1.093 95 F CB 0.972 39.980 39.000 0.014 0.000 1.214 95 F HN 0.633 nan 8.300 nan 0.000 0.518 96 E N -0.310 119.921 120.200 0.052 0.000 2.268 96 E HA -0.186 4.042 4.350 -0.204 0.000 0.195 96 E C 0.398 177.091 176.600 0.156 0.000 0.995 96 E CA 1.386 57.834 56.400 0.081 0.000 0.836 96 E CB -0.381 29.359 29.700 0.067 0.000 0.763 96 E HN 0.658 nan 8.360 nan 0.000 0.491 97 D N -0.424 120.135 120.400 0.265 0.000 2.388 97 D HA 0.142 4.659 4.640 -0.204 0.000 0.221 97 D C 1.221 177.599 176.300 0.130 0.000 1.133 97 D CA 0.243 54.375 54.000 0.220 0.000 0.831 97 D CB 0.526 41.499 40.800 0.289 0.000 0.962 97 D HN 0.319 nan 8.370 nan 0.000 0.502 98 G N -0.608 108.247 108.800 0.091 0.000 2.213 98 G HA2 -0.174 3.664 3.960 -0.204 0.000 0.236 98 G HA3 -0.174 3.664 3.960 -0.204 0.000 0.236 98 G C 0.715 175.553 174.900 -0.103 0.000 0.991 98 G CA -0.156 44.947 45.100 0.005 0.000 0.629 98 G HN 0.773 nan 8.290 nan 0.000 0.517 99 G N 0.166 108.853 108.800 -0.189 0.000 2.340 99 G HA2 0.481 4.319 3.960 -0.204 0.000 0.245 99 G HA3 0.481 4.319 3.960 -0.204 0.000 0.245 99 G C -0.143 174.544 174.900 -0.355 0.000 1.294 99 G CA 0.201 44.806 45.100 -0.825 0.000 0.896 99 G HN 0.755 nan 8.290 nan 0.000 0.522 100 I N 1.355 121.689 120.570 -0.393 0.000 2.533 100 I HA 0.269 4.317 4.170 -0.204 0.000 0.290 100 I C -0.415 175.702 176.117 -0.000 0.000 1.056 100 I CA -0.657 60.606 61.300 -0.061 0.000 1.057 100 I CB 2.271 40.232 38.000 -0.065 0.000 1.240 100 I HN 0.354 nan 8.210 nan 0.000 0.423 101 C N 6.107 125.476 119.300 0.115 0.000 2.493 101 C HA 0.752 5.089 4.460 -0.204 0.000 0.326 101 C C -0.203 174.709 174.990 -0.130 0.000 1.200 101 C CA -0.598 58.413 59.018 -0.012 0.000 1.739 101 C CB 1.259 29.000 27.740 0.002 0.000 2.300 101 C HN 0.628 nan 8.230 nan 0.000 0.500 102 I N 0.527 120.976 120.570 -0.202 0.000 2.646 102 I HA 0.976 5.023 4.170 -0.204 0.000 0.299 102 I C -0.246 175.734 176.117 -0.230 0.000 1.036 102 I CA -0.623 60.589 61.300 -0.147 0.000 1.074 102 I CB 1.545 39.513 38.000 -0.053 0.000 1.258 102 I HN 0.770 nan 8.210 nan 0.000 0.430 103 A N 4.964 127.750 122.820 -0.057 0.000 2.539 103 A HA 0.938 5.135 4.320 -0.204 0.000 0.296 103 A C -0.720 176.953 177.584 0.150 0.000 1.073 103 A CA -0.870 51.215 52.037 0.081 0.000 0.700 103 A CB 1.618 20.794 19.000 0.293 0.000 1.296 103 A HN 0.792 nan 8.150 nan 0.000 0.405 104 R N 0.521 120.982 120.500 -0.066 0.000 2.795 104 R HA 0.618 4.835 4.340 -0.204 0.000 0.275 104 R C -1.558 174.295 176.300 -0.745 0.000 0.981 104 R CA -0.886 55.005 56.100 -0.347 0.000 0.917 104 R CB 2.232 32.429 30.300 -0.172 0.000 1.202 104 R HN 0.709 nan 8.270 nan 0.000 0.469 105 N N 0.904 118.910 118.700 -1.158 0.000 2.425 105 N HA 0.149 4.767 4.740 -0.204 0.000 0.289 105 N C -1.911 173.195 175.510 -0.673 0.000 1.074 105 N CA -0.466 51.998 53.050 -0.977 0.000 0.905 105 N CB 1.670 39.350 38.487 -1.346 0.000 1.586 105 N HN 0.463 nan 8.380 nan 0.000 0.490 106 D N 3.752 123.936 120.400 -0.360 0.000 2.373 106 D HA 0.341 4.859 4.640 -0.204 0.000 0.227 106 D C 0.021 176.224 176.300 -0.162 0.000 1.091 106 D CA -0.041 53.815 54.000 -0.239 0.000 0.840 106 D CB 1.408 42.126 40.800 -0.137 0.000 1.060 106 D HN 0.476 nan 8.370 nan 0.000 0.502 107 I N 2.257 122.699 120.570 -0.214 0.000 2.312 107 I HA 0.161 4.209 4.170 -0.204 0.000 0.290 107 I C 0.846 177.048 176.117 0.141 0.000 1.008 107 I CA -0.294 60.983 61.300 -0.038 0.000 1.226 107 I CB 1.389 39.297 38.000 -0.154 0.000 1.371 107 I HN 0.220 nan 8.210 nan 0.000 0.468 108 T N 3.209 117.953 114.554 0.316 0.000 2.910 108 T HA 0.711 4.939 4.350 -0.204 0.000 0.287 108 T C -0.524 174.542 174.700 0.611 0.000 1.050 108 T CA -0.949 61.381 62.100 0.384 0.000 1.011 108 T CB 2.426 71.414 68.868 0.200 0.000 1.195 108 T HN 0.498 nan 8.240 nan 0.000 0.540 109 M N 1.033 120.940 119.600 0.511 0.000 2.326 109 M HA 0.448 4.805 4.480 -0.204 0.000 0.292 109 M C -1.897 174.545 176.300 0.236 0.000 1.081 109 M CA -0.375 55.148 55.300 0.372 0.000 0.919 109 M CB 2.163 34.949 32.600 0.309 0.000 1.634 109 M HN 0.872 nan 8.290 nan 0.000 0.451 110 E N 3.280 123.622 120.200 0.238 0.000 2.325 110 E HA 0.515 4.743 4.350 -0.204 0.000 0.248 110 E C 0.295 176.962 176.600 0.112 0.000 0.912 110 E CA -0.034 56.460 56.400 0.157 0.000 0.782 110 E CB 1.631 31.404 29.700 0.121 0.000 1.264 110 E HN 1.020 nan 8.360 nan 0.000 0.417 111 G N 4.186 113.009 108.800 0.039 0.000 2.601 111 G HA2 -0.385 3.452 3.960 -0.204 0.000 0.306 111 G HA3 -0.385 3.452 3.960 -0.204 0.000 0.306 111 G C 0.546 175.408 174.900 -0.065 0.000 1.172 111 G CA 0.532 45.633 45.100 0.003 0.000 0.966 111 G HN 0.696 nan 8.290 nan 0.000 0.542 112 D N 0.923 121.284 120.400 -0.066 0.000 2.368 112 D HA 0.291 4.808 4.640 -0.204 0.000 0.218 112 D C 0.537 176.720 176.300 -0.195 0.000 1.112 112 D CA 1.023 54.948 54.000 -0.126 0.000 0.834 112 D CB 0.068 40.833 40.800 -0.059 0.000 0.953 112 D HN 0.455 nan 8.370 nan 0.000 0.505 113 T N 0.678 115.116 114.554 -0.194 0.000 2.824 113 T HA 0.400 4.627 4.350 -0.204 0.000 0.282 113 T C -0.598 173.921 174.700 -0.302 0.000 0.993 113 T CA -0.550 61.398 62.100 -0.253 0.000 0.967 113 T CB 1.034 69.743 68.868 -0.265 0.000 0.960 113 T HN -0.138 nan 8.240 nan 0.000 0.441 114 F N 2.306 122.197 119.950 -0.098 0.000 2.396 114 F HA 0.477 4.883 4.527 -0.202 0.000 0.343 114 F C -0.074 175.634 175.800 -0.154 0.000 1.104 114 F CA -0.780 57.219 58.000 -0.002 0.000 1.161 114 F CB 0.549 39.592 39.000 0.073 0.000 1.146 114 F HN 0.483 nan 8.300 nan 0.000 0.522 115 Y N 1.927 122.411 120.300 0.307 0.000 2.352 115 Y HA 0.362 4.790 4.550 -0.204 0.000 0.339 115 Y C 0.002 175.995 175.900 0.155 0.000 0.992 115 Y CA -0.941 57.272 58.100 0.188 0.000 1.100 115 Y CB 1.211 39.748 38.460 0.127 0.000 1.192 115 Y HN 0.459 nan 8.280 nan 0.000 0.458 116 N N 3.716 122.547 118.700 0.219 0.000 2.479 116 N HA 0.146 4.764 4.740 -0.204 0.000 0.261 116 N C -1.097 174.460 175.510 0.077 0.000 0.979 116 N CA -0.720 52.400 53.050 0.116 0.000 0.930 116 N CB 1.989 40.538 38.487 0.105 0.000 1.172 116 N HN 0.518 nan 8.380 nan 0.000 0.499 117 K N 3.165 123.576 120.400 0.018 0.000 2.266 117 K HA 0.282 4.480 4.320 -0.204 0.000 0.274 117 K C -1.033 175.523 176.600 -0.073 0.000 1.090 117 K CA -0.341 55.942 56.287 -0.007 0.000 0.925 117 K CB 0.486 32.978 32.500 -0.014 0.000 1.225 117 K HN 0.209 nan 8.250 nan 0.000 0.458 118 V N 5.044 124.937 119.914 -0.035 0.000 2.513 118 V HA 0.506 4.504 4.120 -0.204 0.000 0.299 118 V C -0.151 175.938 176.094 -0.008 0.000 1.035 118 V CA -0.988 61.282 62.300 -0.051 0.000 0.889 118 V CB 1.574 33.418 31.823 0.034 0.000 0.988 118 V HN 0.683 nan 8.190 nan 0.000 0.440 119 R N 2.968 123.461 120.500 -0.011 0.000 2.670 119 R HA 0.629 4.847 4.340 -0.204 0.000 0.289 119 R C -1.562 174.798 176.300 0.099 0.000 0.965 119 R CA -0.657 55.454 56.100 0.017 0.000 0.899 119 R CB 2.360 32.691 30.300 0.052 0.000 1.173 119 R HN 0.655 nan 8.270 nan 0.000 0.456 120 F N 2.600 122.431 119.950 -0.199 0.000 2.607 120 F HA 0.383 4.787 4.527 -0.205 0.000 0.322 120 F C -0.969 174.630 175.800 -0.334 0.000 1.176 120 F CA -0.428 57.522 58.000 -0.083 0.000 0.977 120 F CB 1.197 40.265 39.000 0.112 0.000 1.242 120 F HN 0.410 nan 8.300 nan 0.000 0.465 121 H N 3.574 122.583 119.070 -0.101 0.000 2.667 121 H HA 0.657 5.090 4.556 -0.205 0.000 0.353 121 H C -0.397 174.913 175.328 -0.031 0.000 1.072 121 H CA -0.989 55.069 56.048 0.017 0.000 1.214 121 H CB 2.093 31.846 29.762 -0.015 0.000 1.600 121 H HN 0.833 nan 8.280 nan 0.000 0.527 122 G N 1.555 110.504 108.800 0.248 0.000 2.643 122 G HA2 0.527 4.365 3.960 -0.204 0.000 0.305 122 G HA3 0.527 4.365 3.960 -0.204 0.000 0.305 122 G C -0.581 174.448 174.900 0.216 0.000 1.387 122 G CA -0.564 44.706 45.100 0.283 0.000 0.982 122 G HN 0.490 nan 8.290 nan 0.000 0.501 123 V N -0.230 119.709 119.914 0.042 0.000 3.102 123 V HA 0.733 4.730 4.120 -0.204 0.000 0.312 123 V C 0.310 176.277 176.094 -0.211 0.000 1.135 123 V CA -1.175 61.116 62.300 -0.015 0.000 1.022 123 V CB 1.855 33.671 31.823 -0.012 0.000 1.056 123 V HN 0.751 nan 8.190 nan 0.000 0.436 124 N N -0.695 117.946 118.700 -0.100 0.000 2.741 124 N HA -0.185 4.432 4.740 -0.204 0.000 0.250 124 N C -0.749 174.653 175.510 -0.179 0.000 1.115 124 N CA 1.076 54.053 53.050 -0.122 0.000 0.724 124 N CB -1.668 36.741 38.487 -0.130 0.000 1.090 124 N HN 0.741 nan 8.380 nan 0.000 0.558 125 F N 1.392 121.345 119.950 0.005 0.000 2.472 125 F HA 0.286 4.690 4.527 -0.205 0.000 0.364 125 F C -1.270 174.521 175.800 -0.015 0.000 1.090 125 F CA -1.780 56.208 58.000 -0.020 0.000 1.188 125 F CB 0.278 39.234 39.000 -0.073 0.000 1.105 125 F HN -0.139 nan 8.300 nan 0.000 0.536 126 P HA 0.053 nan 4.420 nan 0.000 0.266 126 P C 0.266 177.604 177.300 0.064 0.000 1.195 126 P CA 0.070 63.221 63.100 0.084 0.000 0.768 126 P CB 0.902 32.640 31.700 0.063 0.000 0.838 127 A N 3.603 126.448 122.820 0.042 0.000 1.978 127 A HA -0.196 4.002 4.320 -0.204 0.000 0.220 127 A C 1.393 178.973 177.584 -0.006 0.000 1.170 127 A CA 1.593 53.643 52.037 0.021 0.000 0.636 127 A CB -0.675 18.336 19.000 0.020 0.000 0.810 127 A HN 0.583 nan 8.150 nan 0.000 0.448 128 N N -0.227 118.467 118.700 -0.010 0.000 2.238 128 N HA 0.145 4.763 4.740 -0.204 0.000 0.222 128 N C 0.604 176.081 175.510 -0.054 0.000 1.133 128 N CA 0.581 53.613 53.050 -0.031 0.000 0.854 128 N CB 0.569 39.044 38.487 -0.020 0.000 1.041 128 N HN 0.400 nan 8.380 nan 0.000 0.510 129 G N 1.563 110.327 108.800 -0.061 0.000 2.562 129 G HA2 0.192 4.030 3.960 -0.204 0.000 0.275 129 G HA3 0.192 4.030 3.960 -0.204 0.000 0.275 129 G C -1.268 173.496 174.900 -0.226 0.000 1.196 129 G CA -0.829 44.196 45.100 -0.124 0.000 0.908 129 G HN -0.071 nan 8.290 nan 0.000 0.524 130 P HA -0.069 nan 4.420 nan 0.000 0.222 130 P C 1.797 178.855 177.300 -0.403 0.000 1.147 130 P CA 0.437 63.283 63.100 -0.423 0.000 0.790 130 P CB 0.201 31.531 31.700 -0.618 0.000 0.780 131 V N -0.003 119.645 119.914 -0.443 0.000 2.273 131 V HA -0.166 3.832 4.120 -0.204 0.000 0.242 131 V C 2.596 178.506 176.094 -0.306 0.000 1.035 131 V CA 1.664 63.702 62.300 -0.436 0.000 1.013 131 V CB -1.046 30.340 31.823 -0.728 0.000 0.652 131 V HN 0.011 nan 8.190 nan 0.000 0.452 132 M N -0.496 118.966 119.600 -0.230 0.000 2.394 132 M HA -0.044 4.313 4.480 -0.204 0.000 0.264 132 M C 1.904 178.129 176.300 -0.126 0.000 1.073 132 M CA 1.247 56.468 55.300 -0.131 0.000 1.111 132 M CB -1.018 31.546 32.600 -0.060 0.000 1.401 132 M HN 0.327 nan 8.290 nan 0.000 0.448 133 Q N 0.617 120.328 119.800 -0.148 0.000 2.360 133 Q HA 0.099 4.317 4.340 -0.204 0.000 0.202 133 Q C -0.061 175.848 176.000 -0.152 0.000 0.915 133 Q CA 0.076 55.801 55.803 -0.131 0.000 0.943 133 Q CB 0.170 28.837 28.738 -0.118 0.000 1.064 133 Q HN 0.470 nan 8.270 nan 0.000 0.511 134 K N 0.883 121.166 120.400 -0.195 0.000 3.393 134 K HA -0.156 4.042 4.320 -0.204 0.000 0.272 134 K C 0.204 176.691 176.600 -0.190 0.000 1.004 134 K CA 0.263 56.419 56.287 -0.219 0.000 0.764 134 K CB -0.543 31.831 32.500 -0.211 0.000 1.373 134 K HN -0.007 nan 8.250 nan 0.000 0.458 135 K N -0.001 120.277 120.400 -0.202 0.000 2.373 135 K HA 0.023 4.220 4.320 -0.204 0.000 0.202 135 K C 0.714 177.209 176.600 -0.175 0.000 1.025 135 K CA 0.480 56.666 56.287 -0.170 0.000 1.115 135 K CB 0.762 33.163 32.500 -0.165 0.000 0.858 135 K HN 0.563 nan 8.250 nan 0.000 0.525 136 T N -1.923 112.507 114.554 -0.208 0.000 2.909 136 T HA 0.423 4.651 4.350 -0.204 0.000 0.289 136 T C 1.310 175.911 174.700 -0.163 0.000 1.005 136 T CA -0.579 61.399 62.100 -0.203 0.000 1.084 136 T CB 1.276 69.987 68.868 -0.261 0.000 0.975 136 T HN -0.051 nan 8.240 nan 0.000 0.509 137 L N 0.776 121.920 121.223 -0.132 0.000 2.526 137 L HA 0.415 4.633 4.340 -0.204 0.000 0.210 137 L C 0.786 177.630 176.870 -0.043 0.000 1.048 137 L CA -0.028 54.770 54.840 -0.070 0.000 0.852 137 L CB -0.005 42.024 42.059 -0.050 0.000 1.128 137 L HN 0.856 nan 8.230 nan 0.000 0.482 138 K N -1.740 118.621 120.400 -0.065 0.000 2.660 138 K HA 0.196 4.394 4.320 -0.204 0.000 0.285 138 K C -2.079 174.510 176.600 -0.018 0.000 0.997 138 K CA -0.810 55.475 56.287 -0.003 0.000 0.861 138 K CB 0.340 32.896 32.500 0.094 0.000 1.469 138 K HN -0.193 nan 8.250 nan 0.000 0.395 139 W N 2.274 123.646 121.300 0.119 0.000 2.266 139 W HA 0.176 4.715 4.660 -0.202 0.000 0.317 139 W C 0.385 176.978 176.519 0.122 0.000 1.310 139 W CA -0.127 57.292 57.345 0.123 0.000 1.207 139 W CB 0.741 30.261 29.460 0.100 0.000 1.199 139 W HN 0.312 nan 8.180 nan 0.000 0.544 140 E N 4.528 124.971 120.200 0.404 0.000 2.390 140 E HA 0.096 4.323 4.350 -0.204 0.000 0.261 140 E C -1.849 174.890 176.600 0.233 0.000 1.076 140 E CA -1.526 55.043 56.400 0.281 0.000 0.905 140 E CB -0.190 29.659 29.700 0.248 0.000 0.984 140 E HN 0.094 nan 8.360 nan 0.000 0.427 141 P HA -0.054 nan 4.420 nan 0.000 0.265 141 P C -0.455 176.905 177.300 0.100 0.000 1.187 141 P CA 0.292 63.468 63.100 0.126 0.000 0.766 141 P CB 0.574 32.332 31.700 0.096 0.000 0.820 142 S N 0.985 116.739 115.700 0.090 0.000 2.732 142 S HA 0.747 5.094 4.470 -0.204 0.000 0.293 142 S C -0.826 173.821 174.600 0.077 0.000 1.159 142 S CA -0.642 57.599 58.200 0.067 0.000 0.847 142 S CB 1.485 64.701 63.200 0.026 0.000 1.169 142 S HN 0.327 nan 8.310 nan 0.000 0.501 143 T N 1.168 115.758 114.554 0.060 0.000 2.890 143 T HA 0.448 4.675 4.350 -0.204 0.000 0.295 143 T C -1.110 173.611 174.700 0.034 0.000 0.993 143 T CA -0.477 61.654 62.100 0.051 0.000 0.979 143 T CB 1.344 70.241 68.868 0.048 0.000 0.967 143 T HN 0.730 nan 8.240 nan 0.000 0.441 144 E N 2.475 122.707 120.200 0.053 0.000 2.259 144 E HA 0.301 4.529 4.350 -0.204 0.000 0.281 144 E C -0.752 175.792 176.600 -0.093 0.000 1.027 144 E CA -0.776 55.634 56.400 0.017 0.000 0.838 144 E CB 0.511 30.280 29.700 0.116 0.000 1.066 144 E HN 0.175 nan 8.360 nan 0.000 0.401 145 K N 4.426 124.789 120.400 -0.062 0.000 2.264 145 K HA 0.268 4.466 4.320 -0.204 0.000 0.277 145 K C -0.501 176.059 176.600 -0.067 0.000 1.067 145 K CA -0.105 56.116 56.287 -0.109 0.000 0.900 145 K CB 0.829 33.360 32.500 0.051 0.000 1.124 145 K HN 0.462 nan 8.250 nan 0.000 0.469 146 M N 4.707 124.083 119.600 -0.374 0.000 2.157 146 M HA 0.348 4.705 4.480 -0.204 0.000 0.354 146 M C -0.707 175.505 176.300 -0.147 0.000 1.170 146 M CA -0.689 54.404 55.300 -0.345 0.000 1.060 146 M CB 0.494 32.610 32.600 -0.808 0.000 1.615 146 M HN 0.638 nan 8.290 nan 0.000 0.460 147 Y N -0.146 120.083 120.300 -0.118 0.000 2.656 147 Y HA 0.715 5.154 4.550 -0.185 0.000 0.334 147 Y C -1.462 174.435 175.900 -0.005 0.000 1.179 147 Y CA -1.486 56.623 58.100 0.014 0.000 1.050 147 Y CB 0.652 39.203 38.460 0.151 0.000 1.308 147 Y HN 0.231 nan 8.280 nan 0.000 0.456 148 V N 2.870 122.817 119.914 0.054 0.000 2.432 148 V HA 0.632 4.630 4.120 -0.204 0.000 0.275 148 V C -0.388 175.719 176.094 0.021 0.000 1.043 148 V CA -0.302 61.964 62.300 -0.057 0.000 0.925 148 V CB 0.962 32.773 31.823 -0.020 0.000 0.985 148 V HN 0.733 nan 8.190 nan 0.000 0.466 149 R N 3.649 124.099 120.500 -0.083 0.000 2.532 149 R HA 0.425 4.642 4.340 -0.204 0.000 0.297 149 R C -0.319 175.968 176.300 -0.021 0.000 0.984 149 R CA -0.358 55.745 56.100 0.005 0.000 0.884 149 R CB 0.676 30.994 30.300 0.029 0.000 1.182 149 R HN 0.691 nan 8.270 nan 0.000 0.442 150 D N 3.624 124.027 120.400 0.005 0.000 2.686 150 D HA -0.164 4.354 4.640 -0.204 0.000 0.235 150 D C 0.593 176.885 176.300 -0.013 0.000 1.160 150 D CA 2.323 56.321 54.000 -0.002 0.000 0.645 150 D CB -1.016 39.782 40.800 -0.002 0.000 1.039 150 D HN 1.090 nan 8.370 nan 0.000 0.423 151 G N -1.644 107.146 108.800 -0.017 0.000 2.168 151 G HA2 -0.235 3.603 3.960 -0.204 0.000 0.257 151 G HA3 -0.235 3.603 3.960 -0.204 0.000 0.257 151 G C 0.280 175.154 174.900 -0.044 0.000 0.997 151 G CA 0.436 45.522 45.100 -0.023 0.000 0.708 151 G HN 0.935 nan 8.290 nan 0.000 0.520 152 V N 0.693 120.563 119.914 -0.073 0.000 2.577 152 V HA 0.595 4.592 4.120 -0.204 0.000 0.303 152 V C 0.339 176.327 176.094 -0.177 0.000 1.042 152 V CA -1.041 61.200 62.300 -0.099 0.000 0.872 152 V CB 1.800 33.589 31.823 -0.056 0.000 0.998 152 V HN 0.458 nan 8.190 nan 0.000 0.423 153 L N 5.250 126.315 121.223 -0.262 0.000 2.513 153 L HA 0.397 4.615 4.340 -0.204 0.000 0.272 153 L C 0.241 177.042 176.870 -0.115 0.000 1.187 153 L CA 1.451 56.118 54.840 -0.288 0.000 0.895 153 L CB 0.466 42.189 42.059 -0.561 0.000 1.147 153 L HN 0.833 nan 8.230 nan 0.000 0.483 154 T N 4.186 118.579 114.554 -0.269 0.000 2.861 154 T HA 0.709 4.936 4.350 -0.204 0.000 0.287 154 T C -0.064 174.483 174.700 -0.255 0.000 1.003 154 T CA -0.304 61.596 62.100 -0.332 0.000 0.977 154 T CB 1.583 70.056 68.868 -0.659 0.000 0.996 154 T HN 0.846 nan 8.240 nan 0.000 0.448 155 G N 1.805 110.591 108.800 -0.024 0.000 2.487 155 G HA2 0.589 4.426 3.960 -0.204 0.000 0.314 155 G HA3 0.589 4.426 3.960 -0.204 0.000 0.314 155 G C -1.285 173.624 174.900 0.016 0.000 1.267 155 G CA -0.594 44.542 45.100 0.060 0.000 0.937 155 G HN 0.545 nan 8.290 nan 0.000 0.481 156 D N 1.403 121.857 120.400 0.090 0.000 2.192 156 D HA 0.566 5.084 4.640 -0.204 0.000 0.246 156 D C -0.016 176.285 176.300 0.002 0.000 1.042 156 D CA 0.057 54.091 54.000 0.057 0.000 0.847 156 D CB 2.386 43.273 40.800 0.145 0.000 1.186 156 D HN 0.295 nan 8.370 nan 0.000 0.461 157 I N 0.438 120.975 120.570 -0.055 0.000 2.569 157 I HA 0.185 4.232 4.170 -0.204 0.000 0.290 157 I C -0.103 175.966 176.117 -0.080 0.000 1.088 157 I CA -0.779 60.477 61.300 -0.074 0.000 1.047 157 I CB 2.283 40.202 38.000 -0.135 0.000 1.237 157 I HN -0.023 nan 8.210 nan 0.000 0.421 158 T N 7.170 121.695 114.554 -0.048 0.000 2.782 158 T HA 0.461 4.688 4.350 -0.204 0.000 0.298 158 T C 0.053 174.737 174.700 -0.025 0.000 0.944 158 T CA -0.133 61.944 62.100 -0.038 0.000 1.001 158 T CB -0.123 68.735 68.868 -0.017 0.000 0.932 158 T HN 0.362 nan 8.240 nan 0.000 0.524 159 M N 2.406 121.988 119.600 -0.030 0.000 2.598 159 M HA 0.770 5.128 4.480 -0.204 0.000 0.317 159 M C -0.194 176.228 176.300 0.203 0.000 1.201 159 M CA -1.044 54.289 55.300 0.054 0.000 0.971 159 M CB 2.001 34.544 32.600 -0.094 0.000 1.657 159 M HN 0.526 nan 8.290 nan 0.000 0.470 160 A N 2.341 125.383 122.820 0.369 0.000 2.437 160 A HA 0.710 4.907 4.320 -0.204 0.000 0.293 160 A C -1.385 176.455 177.584 0.426 0.000 1.038 160 A CA -0.661 51.587 52.037 0.353 0.000 0.708 160 A CB 1.154 20.285 19.000 0.219 0.000 1.251 160 A HN 0.838 nan 8.150 nan 0.000 0.409 161 L N 2.555 123.910 121.223 0.219 0.000 2.290 161 L HA 0.347 4.565 4.340 -0.204 0.000 0.284 161 L C -0.038 176.875 176.870 0.072 0.000 1.078 161 L CA -0.744 54.072 54.840 -0.040 0.000 0.815 161 L CB 1.292 43.201 42.059 -0.250 0.000 1.162 161 L HN 0.760 nan 8.230 nan 0.000 0.435 162 L N 5.209 126.432 121.223 -0.001 0.000 2.416 162 L HA 0.289 4.506 4.340 -0.204 0.000 0.272 162 L C -0.493 176.265 176.870 -0.187 0.000 1.161 162 L CA 0.668 55.380 54.840 -0.213 0.000 0.845 162 L CB 0.350 42.342 42.059 -0.111 0.000 1.119 162 L HN 0.393 nan 8.230 nan 0.000 0.464 163 L N 3.253 124.336 121.223 -0.233 0.000 2.313 163 L HA 0.474 4.692 4.340 -0.204 0.000 0.268 163 L C 0.219 177.010 176.870 -0.133 0.000 1.010 163 L CA -1.034 53.712 54.840 -0.156 0.000 0.814 163 L CB 1.363 43.347 42.059 -0.125 0.000 1.304 163 L HN 0.603 nan 8.230 nan 0.000 0.441 164 E N 0.590 120.728 120.200 -0.103 0.000 2.608 164 E HA 0.003 4.230 4.350 -0.204 0.000 0.259 164 E C 0.885 177.445 176.600 -0.068 0.000 0.951 164 E CA 1.138 57.493 56.400 -0.075 0.000 0.945 164 E CB 0.252 29.911 29.700 -0.069 0.000 0.916 164 E HN 0.805 nan 8.360 nan 0.000 0.477 165 G N 4.590 113.359 108.800 -0.051 0.000 2.157 165 G HA2 -0.338 3.500 3.960 -0.204 0.000 0.248 165 G HA3 -0.338 3.500 3.960 -0.204 0.000 0.248 165 G C 0.330 175.206 174.900 -0.040 0.000 0.979 165 G CA 0.157 45.235 45.100 -0.037 0.000 0.650 165 G HN 0.754 nan 8.290 nan 0.000 0.529 166 N N -1.582 117.074 118.700 -0.072 0.000 2.741 166 N HA -0.169 4.448 4.740 -0.204 0.000 0.250 166 N C 0.758 176.202 175.510 -0.110 0.000 1.115 166 N CA 1.699 54.690 53.050 -0.098 0.000 0.724 166 N CB -1.511 36.965 38.487 -0.018 0.000 1.090 166 N HN 1.919 nan 8.380 nan 0.000 0.558 167 A N -0.534 122.217 122.820 -0.116 0.000 2.259 167 A HA 0.627 4.824 4.320 -0.204 0.000 0.278 167 A C 0.077 177.536 177.584 -0.208 0.000 1.107 167 A CA 0.088 52.093 52.037 -0.053 0.000 0.828 167 A CB 0.506 19.502 19.000 -0.007 0.000 1.111 167 A HN 0.396 nan 8.150 nan 0.000 0.498 168 H N -2.069 117.051 119.070 0.084 0.000 2.747 168 H HA 0.536 4.971 4.556 -0.201 0.000 0.371 168 H C -1.766 173.680 175.328 0.196 0.000 1.161 168 H CA -0.023 56.096 56.048 0.118 0.000 1.167 168 H CB 1.684 31.506 29.762 0.101 0.000 1.732 168 H HN 0.609 nan 8.280 nan 0.000 0.544 169 Y N 2.275 122.678 120.300 0.172 0.000 2.326 169 Y HA 0.407 4.836 4.550 -0.202 0.000 0.329 169 Y C -0.935 175.100 175.900 0.226 0.000 0.973 169 Y CA -0.975 57.219 58.100 0.157 0.000 1.162 169 Y CB 0.661 39.176 38.460 0.091 0.000 1.147 169 Y HN 0.498 nan 8.280 nan 0.000 0.456 170 R N 4.219 124.684 120.500 -0.058 0.000 2.410 170 R HA 0.516 4.733 4.340 -0.204 0.000 0.288 170 R C -1.141 175.038 176.300 -0.200 0.000 1.051 170 R CA -0.334 55.732 56.100 -0.056 0.000 1.021 170 R CB 1.262 31.559 30.300 -0.005 0.000 1.032 170 R HN 0.792 nan 8.270 nan 0.000 0.481 171 C N 2.573 121.792 119.300 -0.135 0.000 2.608 171 C HA 0.363 4.701 4.460 -0.204 0.000 0.325 171 C C -1.351 173.493 174.990 -0.243 0.000 1.147 171 C CA -0.715 58.088 59.018 -0.358 0.000 1.359 171 C CB 1.221 28.648 27.740 -0.521 0.000 1.912 171 C HN 0.686 nan 8.230 nan 0.000 0.466 172 D N 3.284 123.532 120.400 -0.254 0.000 2.280 172 D HA 0.384 4.902 4.640 -0.204 0.000 0.236 172 D C -0.388 175.786 176.300 -0.210 0.000 1.082 172 D CA 0.514 54.407 54.000 -0.179 0.000 0.834 172 D CB 2.018 42.747 40.800 -0.118 0.000 1.100 172 D HN 0.581 nan 8.370 nan 0.000 0.486 173 S N 2.766 118.347 115.700 -0.197 0.000 2.451 173 S HA 0.542 4.889 4.470 -0.204 0.000 0.301 173 S C -0.381 174.130 174.600 -0.149 0.000 1.116 173 S CA -0.860 57.216 58.200 -0.207 0.000 1.093 173 S CB 0.998 64.033 63.200 -0.275 0.000 1.017 173 S HN 0.433 nan 8.310 nan 0.000 0.482 174 R N 2.968 123.384 120.500 -0.141 0.000 2.476 174 R HA 0.531 4.748 4.340 -0.204 0.000 0.305 174 R C -1.378 174.818 176.300 -0.173 0.000 0.965 174 R CA -0.346 55.682 56.100 -0.120 0.000 0.867 174 R CB 1.436 31.692 30.300 -0.074 0.000 1.176 174 R HN 0.664 nan 8.270 nan 0.000 0.447 175 T N 2.777 117.188 114.554 -0.238 0.000 2.829 175 T HA 0.352 4.580 4.350 -0.204 0.000 0.280 175 T C -0.500 173.937 174.700 -0.439 0.000 0.999 175 T CA -0.698 61.159 62.100 -0.404 0.000 0.983 175 T CB 1.679 70.133 68.868 -0.689 0.000 0.968 175 T HN 0.654 nan 8.240 nan 0.000 0.446 176 T N 0.587 114.926 114.554 -0.358 0.000 2.797 176 T HA 0.658 4.886 4.350 -0.204 0.000 0.279 176 T C -1.151 173.430 174.700 -0.199 0.000 0.991 176 T CA -0.772 61.186 62.100 -0.236 0.000 0.979 176 T CB 0.473 69.286 68.868 -0.093 0.000 0.943 176 T HN 0.461 nan 8.240 nan 0.000 0.444 177 Y N 1.233 121.627 120.300 0.157 0.000 2.335 177 Y HA 0.584 5.009 4.550 -0.207 0.000 0.338 177 Y C 0.469 176.535 175.900 0.276 0.000 0.977 177 Y CA -1.043 57.262 58.100 0.343 0.000 1.114 177 Y CB 2.004 40.708 38.460 0.408 0.000 1.182 177 Y HN 0.530 nan 8.280 nan 0.000 0.463 178 K N 2.393 123.104 120.400 0.517 0.000 2.545 178 K HA 0.708 4.905 4.320 -0.204 0.000 0.252 178 K C -0.785 176.027 176.600 0.353 0.000 0.948 178 K CA -0.791 55.716 56.287 0.367 0.000 0.827 178 K CB 1.999 34.620 32.500 0.203 0.000 1.128 178 K HN 0.761 nan 8.250 nan 0.000 0.429 179 A N 2.282 125.262 122.820 0.266 0.000 2.462 179 A HA 0.045 4.243 4.320 -0.204 0.000 0.243 179 A C 1.233 178.828 177.584 0.019 0.000 1.076 179 A CA -0.006 52.041 52.037 0.018 0.000 0.773 179 A CB 0.532 19.359 19.000 -0.289 0.000 1.010 179 A HN 0.845 nan 8.150 nan 0.000 0.493 180 K N 0.999 121.381 120.400 -0.030 0.000 2.057 180 K HA -0.108 4.089 4.320 -0.204 0.000 0.206 180 K C 0.697 177.275 176.600 -0.036 0.000 1.050 180 K CA 1.764 58.032 56.287 -0.032 0.000 0.935 180 K CB -0.052 32.414 32.500 -0.057 0.000 0.715 180 K HN 0.741 nan 8.250 nan 0.000 0.439 181 E N 1.212 121.374 120.200 -0.065 0.000 2.331 181 E HA 0.130 4.357 4.350 -0.204 0.000 0.272 181 E C -1.010 175.564 176.600 -0.043 0.000 1.036 181 E CA 0.017 56.385 56.400 -0.054 0.000 0.864 181 E CB 0.833 30.493 29.700 -0.066 0.000 1.035 181 E HN 0.088 nan 8.360 nan 0.000 0.408 182 K N 1.906 122.291 120.400 -0.025 0.000 2.295 182 K HA 0.389 4.586 4.320 -0.204 0.000 0.270 182 K C 0.568 177.157 176.600 -0.017 0.000 1.011 182 K CA 0.677 56.957 56.287 -0.012 0.000 0.953 182 K CB 0.592 33.088 32.500 -0.006 0.000 0.956 182 K HN 0.784 nan 8.250 nan 0.000 0.477 183 G N 0.660 109.458 108.800 -0.003 0.000 2.176 183 G HA2 -0.224 3.613 3.960 -0.204 0.000 0.252 183 G HA3 -0.224 3.613 3.960 -0.204 0.000 0.252 183 G C -0.056 174.835 174.900 -0.016 0.000 1.024 183 G CA -0.077 45.020 45.100 -0.004 0.000 0.755 183 G HN 0.372 nan 8.290 nan 0.000 0.507 184 V N 0.961 120.858 119.914 -0.027 0.000 2.508 184 V HA 0.213 4.211 4.120 -0.204 0.000 0.281 184 V C 1.252 177.366 176.094 0.033 0.000 1.041 184 V CA -0.166 62.089 62.300 -0.076 0.000 1.016 184 V CB 1.503 33.163 31.823 -0.270 0.000 0.984 184 V HN 0.440 nan 8.190 nan 0.000 0.478 185 K N 5.207 125.612 120.400 0.010 0.000 2.447 185 K HA 0.192 4.389 4.320 -0.204 0.000 0.281 185 K C -0.520 176.153 176.600 0.122 0.000 1.031 185 K CA -0.306 56.007 56.287 0.044 0.000 1.019 185 K CB 0.229 32.732 32.500 0.004 0.000 0.918 185 K HN 0.544 nan 8.250 nan 0.000 0.476 186 L N 7.385 128.653 121.223 0.075 0.000 2.380 186 L HA 0.270 4.487 4.340 -0.204 0.000 0.273 186 L C -1.596 175.256 176.870 -0.029 0.000 1.138 186 L CA -1.852 52.974 54.840 -0.023 0.000 0.832 186 L CB 0.703 42.710 42.059 -0.087 0.000 1.124 186 L HN 0.657 nan 8.230 nan 0.000 0.454 187 P HA 0.184 nan 4.420 nan 0.000 0.276 187 P C -0.136 177.199 177.300 0.058 0.000 1.252 187 P CA -0.395 62.700 63.100 -0.008 0.000 0.802 187 P CB 0.794 32.491 31.700 -0.005 0.000 1.035 188 G N -0.346 108.514 108.800 0.099 0.000 2.621 188 G HA2 0.169 4.006 3.960 -0.204 0.000 0.271 188 G HA3 0.169 4.006 3.960 -0.204 0.000 0.271 188 G C -0.994 174.065 174.900 0.265 0.000 1.236 188 G CA -0.554 44.641 45.100 0.159 0.000 0.958 188 G HN 0.524 nan 8.290 nan 0.000 0.512 189 Y N 2.117 122.501 120.300 0.139 0.000 2.717 189 Y HA 0.284 4.820 4.550 -0.024 0.000 0.330 189 Y C 0.853 176.856 175.900 0.172 0.000 1.217 189 Y CA 0.544 58.718 58.100 0.123 0.000 1.506 189 Y CB 0.049 38.547 38.460 0.064 0.000 1.268 189 Y HN 0.726 nan 8.280 nan 0.000 0.561 190 H N 4.934 123.625 119.070 -0.631 0.000 2.918 190 H HA 0.530 4.961 4.556 -0.208 0.000 0.303 190 H C -1.975 172.949 175.328 -0.673 0.000 1.380 190 H CA -1.279 54.459 56.048 -0.517 0.000 1.134 190 H CB 0.779 30.405 29.762 -0.227 0.000 1.842 190 H HN 0.672 nan 8.280 nan 0.000 0.533 191 L N 1.080 121.999 121.223 -0.506 0.000 2.342 191 L HA 0.580 4.798 4.340 -0.204 0.000 0.271 191 L C -0.592 176.018 176.870 -0.434 0.000 1.008 191 L CA -1.378 53.127 54.840 -0.557 0.000 0.818 191 L CB 2.308 43.953 42.059 -0.689 0.000 1.296 191 L HN 0.313 nan 8.230 nan 0.000 0.427 192 V N 0.891 120.618 119.914 -0.311 0.000 2.409 192 V HA 0.250 4.247 4.120 -0.204 0.000 0.290 192 V C -0.728 175.171 176.094 -0.325 0.000 1.017 192 V CA -0.802 61.309 62.300 -0.314 0.000 0.841 192 V CB 1.547 33.163 31.823 -0.345 0.000 1.003 192 V HN 0.599 nan 8.190 nan 0.000 0.426 193 D N 3.490 123.767 120.400 -0.205 0.000 2.389 193 D HA 0.342 4.860 4.640 -0.204 0.000 0.247 193 D C -0.121 175.938 176.300 -0.402 0.000 1.128 193 D CA 0.412 54.307 54.000 -0.176 0.000 0.884 193 D CB 0.458 41.189 40.800 -0.114 0.000 1.194 193 D HN 0.494 nan 8.370 nan 0.000 0.441 194 H N 0.356 119.375 119.070 -0.085 0.000 2.717 194 H HA 0.461 4.893 4.556 -0.206 0.000 0.366 194 H C -0.914 174.386 175.328 -0.045 0.000 1.132 194 H CA -0.584 55.409 56.048 -0.092 0.000 1.180 194 H CB 2.004 31.704 29.762 -0.104 0.000 1.678 194 H HN 0.303 nan 8.280 nan 0.000 0.537 195 C N 4.753 124.124 119.300 0.118 0.000 2.516 195 C HA 0.564 4.902 4.460 -0.204 0.000 0.338 195 C C -0.520 174.562 174.990 0.153 0.000 1.132 195 C CA -0.485 58.618 59.018 0.142 0.000 1.310 195 C CB -0.258 27.575 27.740 0.154 0.000 1.898 195 C HN 0.791 nan 8.230 nan 0.000 0.452 196 I N 4.441 125.115 120.570 0.172 0.000 2.569 196 I HA 0.662 4.710 4.170 -0.204 0.000 0.296 196 I C -0.738 175.533 176.117 0.256 0.000 1.028 196 I CA 0.011 61.420 61.300 0.181 0.000 1.082 196 I CB 1.606 39.682 38.000 0.126 0.000 1.264 196 I HN 0.822 nan 8.210 nan 0.000 0.429 197 E N 7.102 127.463 120.200 0.269 0.000 2.304 197 E HA 0.374 4.602 4.350 -0.204 0.000 0.277 197 E C -1.534 175.203 176.600 0.229 0.000 0.898 197 E CA -0.656 55.896 56.400 0.253 0.000 0.764 197 E CB 1.814 31.665 29.700 0.252 0.000 1.216 197 E HN 0.555 nan 8.360 nan 0.000 0.419 198 I N 6.635 127.325 120.570 0.200 0.000 2.347 198 I HA 0.034 4.082 4.170 -0.204 0.000 0.294 198 I C 1.263 177.456 176.117 0.127 0.000 1.090 198 I CA 0.028 61.429 61.300 0.169 0.000 1.314 198 I CB 0.532 38.641 38.000 0.182 0.000 1.423 198 I HN 0.670 nan 8.210 nan 0.000 0.503 199 L N 4.943 126.220 121.223 0.090 0.000 2.109 199 L HA -0.044 4.174 4.340 -0.204 0.000 0.207 199 L C 0.913 177.778 176.870 -0.009 0.000 1.086 199 L CA 0.808 55.667 54.840 0.030 0.000 0.760 199 L CB -0.329 41.732 42.059 0.003 0.000 0.910 199 L HN 0.763 nan 8.230 nan 0.000 0.437 200 S N -1.394 114.294 115.700 -0.021 0.000 2.565 200 S HA 0.595 4.943 4.470 -0.204 0.000 0.269 200 S C -1.093 173.435 174.600 -0.119 0.000 1.153 200 S CA -0.914 57.218 58.200 -0.114 0.000 0.835 200 S CB 2.040 65.158 63.200 -0.137 0.000 1.122 200 S HN 0.385 nan 8.310 nan 0.000 0.462 201 H N -1.516 117.382 119.070 -0.288 0.000 3.068 201 H HA 0.689 5.122 4.556 -0.204 0.000 0.342 201 H C -1.552 173.522 175.328 -0.423 0.000 1.284 201 H CA -0.781 54.995 56.048 -0.454 0.000 1.181 201 H CB 0.292 29.549 29.762 -0.842 0.000 1.898 201 H HN 0.653 nan 8.280 nan 0.000 0.540 202 D N 0.590 120.814 120.400 -0.294 0.000 2.411 202 D HA 0.095 4.613 4.640 -0.204 0.000 0.251 202 D C 1.224 177.423 176.300 -0.168 0.000 1.201 202 D CA -0.842 53.017 54.000 -0.236 0.000 0.996 202 D CB 1.077 41.785 40.800 -0.153 0.000 1.101 202 D HN 0.690 nan 8.370 nan 0.000 0.504 203 K N -0.678 119.651 120.400 -0.119 0.000 2.059 203 K HA -0.214 3.984 4.320 -0.204 0.000 0.212 203 K C 0.311 176.912 176.600 0.001 0.000 1.050 203 K CA 1.751 58.009 56.287 -0.048 0.000 0.927 203 K CB -0.084 32.392 32.500 -0.040 0.000 0.714 203 K HN 0.416 nan 8.250 nan 0.000 0.447 204 D N -1.126 119.268 120.400 -0.010 0.000 2.340 204 D HA 0.028 4.545 4.640 -0.204 0.000 0.217 204 D C -0.504 175.862 176.300 0.110 0.000 1.081 204 D CA 0.004 54.032 54.000 0.048 0.000 0.842 204 D CB 0.191 40.993 40.800 0.005 0.000 0.934 204 D HN 0.205 nan 8.370 nan 0.000 0.511 205 Y N -0.039 120.179 120.300 -0.137 0.000 4.177 205 Y HA -0.285 4.142 4.550 -0.204 0.000 0.227 205 Y C 1.367 177.123 175.900 -0.241 0.000 1.154 205 Y CA 0.105 58.031 58.100 -0.291 0.000 1.887 205 Y CB -2.353 35.861 38.460 -0.409 0.000 1.594 205 Y HN 0.128 nan 8.280 nan 0.000 0.668 206 N N 0.481 119.154 118.700 -0.044 0.000 2.354 206 N HA -0.021 4.596 4.740 -0.204 0.000 0.179 206 N C 0.334 175.822 175.510 -0.036 0.000 1.021 206 N CA 1.091 54.134 53.050 -0.012 0.000 0.887 206 N CB 0.156 38.640 38.487 -0.004 0.000 0.974 206 N HN 0.451 nan 8.380 nan 0.000 0.437 207 K N 0.762 121.101 120.400 -0.101 0.000 2.426 207 K HA 0.523 4.720 4.320 -0.204 0.000 0.254 207 K C -1.239 175.249 176.600 -0.185 0.000 0.936 207 K CA -0.414 55.811 56.287 -0.104 0.000 0.801 207 K CB 3.045 35.497 32.500 -0.080 0.000 1.139 207 K HN -0.294 nan 8.250 nan 0.000 0.424 208 V N 2.847 122.655 119.914 -0.176 0.000 2.686 208 V HA 0.314 4.312 4.120 -0.204 0.000 0.306 208 V C -0.811 175.241 176.094 -0.070 0.000 1.065 208 V CA -0.944 61.230 62.300 -0.211 0.000 0.894 208 V CB 2.129 33.650 31.823 -0.502 0.000 1.004 208 V HN 0.627 nan 8.190 nan 0.000 0.424 209 K N 3.827 124.204 120.400 -0.038 0.000 2.265 209 K HA 0.674 4.871 4.320 -0.204 0.000 0.267 209 K C -1.524 175.115 176.600 0.065 0.000 0.994 209 K CA -0.567 55.728 56.287 0.013 0.000 0.860 209 K CB 1.433 33.931 32.500 -0.004 0.000 1.099 209 K HN 0.493 nan 8.250 nan 0.000 0.448 210 L N 4.921 126.206 121.223 0.102 0.000 2.342 210 L HA 0.512 4.730 4.340 -0.204 0.000 0.271 210 L C -1.653 175.331 176.870 0.190 0.000 1.008 210 L CA -0.644 54.288 54.840 0.153 0.000 0.818 210 L CB 1.401 43.556 42.059 0.160 0.000 1.296 210 L HN 0.656 nan 8.230 nan 0.000 0.427 211 Y N 3.022 123.357 120.300 0.059 0.000 2.470 211 Y HA 0.589 5.017 4.550 -0.204 0.000 0.341 211 Y C -1.189 174.752 175.900 0.067 0.000 1.021 211 Y CA -0.523 57.601 58.100 0.039 0.000 1.025 211 Y CB 1.476 39.957 38.460 0.035 0.000 1.266 211 Y HN 0.696 nan 8.280 nan 0.000 0.448 212 E N 4.571 124.401 120.200 -0.618 0.000 2.340 212 E HA 0.253 4.480 4.350 -0.204 0.000 0.273 212 E C -2.034 174.246 176.600 -0.533 0.000 0.891 212 E CA -0.783 55.378 56.400 -0.398 0.000 0.757 212 E CB 1.952 31.562 29.700 -0.151 0.000 1.231 212 E HN 0.939 nan 8.360 nan 0.000 0.439 213 H N 1.261 120.146 119.070 -0.307 0.000 2.667 213 H HA 0.693 5.128 4.556 -0.201 0.000 0.353 213 H C -1.866 173.422 175.328 -0.067 0.000 1.072 213 H CA -0.608 55.338 56.048 -0.169 0.000 1.214 213 H CB 1.678 31.419 29.762 -0.036 0.000 1.600 213 H HN 0.516 nan 8.280 nan 0.000 0.527 214 A N 4.696 127.471 122.820 -0.075 0.000 2.422 214 A HA 0.573 4.771 4.320 -0.204 0.000 0.302 214 A C -1.548 175.872 177.584 -0.273 0.000 1.041 214 A CA -0.539 51.333 52.037 -0.275 0.000 0.708 214 A CB 1.746 20.612 19.000 -0.223 0.000 1.257 214 A HN 0.387 nan 8.150 nan 0.000 0.414 215 V N 1.594 121.299 119.914 -0.349 0.000 2.525 215 V HA 0.679 4.676 4.120 -0.204 0.000 0.299 215 V C 0.434 176.389 176.094 -0.231 0.000 1.034 215 V CA -0.381 61.773 62.300 -0.245 0.000 0.863 215 V CB 1.502 33.203 31.823 -0.204 0.000 0.999 215 V HN 1.368 nan 8.190 nan 0.000 0.423 216 A N 4.218 126.817 122.820 -0.368 0.000 2.327 216 A HA 0.873 5.071 4.320 -0.204 0.000 0.283 216 A C -0.310 177.182 177.584 -0.153 0.000 1.127 216 A CA 0.037 51.811 52.037 -0.438 0.000 0.810 216 A CB 0.245 18.522 19.000 -1.206 0.000 1.066 216 A HN 1.399 nan 8.150 nan 0.000 0.492 217 H N -2.244 116.722 119.070 -0.174 0.000 2.948 217 H HA 0.573 5.010 4.556 -0.198 0.000 0.315 217 H C -0.128 175.220 175.328 0.032 0.000 1.360 217 H CA -0.152 55.864 56.048 -0.054 0.000 1.125 217 H CB 0.853 30.596 29.762 -0.032 0.000 1.844 217 H HN 0.184 nan 8.280 nan 0.000 0.529 218 S N 0.006 115.801 115.700 0.159 0.000 2.556 218 S HA 0.426 4.773 4.470 -0.204 0.000 0.216 218 S C 1.011 175.693 174.600 0.138 0.000 0.970 218 S CA 0.246 58.534 58.200 0.147 0.000 0.912 218 S CB -0.249 63.108 63.200 0.262 0.000 0.790 218 S HN 1.141 nan 8.310 nan 0.000 0.504 219 G N 1.541 110.477 108.800 0.227 0.000 2.741 219 G HA2 -0.220 3.617 3.960 -0.204 0.000 0.222 219 G HA3 -0.220 3.617 3.960 -0.204 0.000 0.222 219 G C -0.527 174.484 174.900 0.185 0.000 1.364 219 G CA -0.845 44.405 45.100 0.250 0.000 0.866 219 G HN 0.337 nan 8.290 nan 0.000 0.555 220 L N 1.544 122.845 121.223 0.129 0.000 2.461 220 L HA 0.281 4.499 4.340 -0.204 0.000 0.272 220 L C -0.072 176.837 176.870 0.066 0.000 1.197 220 L CA -0.810 54.078 54.840 0.081 0.000 0.836 220 L CB 0.625 42.719 42.059 0.057 0.000 1.105 220 L HN 0.644 nan 8.230 nan 0.000 0.477 221 P HA 0.101 nan 4.420 nan 0.000 0.249 221 P C -0.496 176.825 177.300 0.036 0.000 1.229 221 P CA 0.113 63.233 63.100 0.035 0.000 0.788 221 P CB 0.259 31.971 31.700 0.020 0.000 1.072 222 D N 0.000 120.432 120.400 0.053 0.000 6.856 222 D HA 0.000 4.518 4.640 -0.204 0.000 0.175 222 D CA 0.000 54.030 54.000 0.050 0.000 0.868 222 D CB 0.000 40.826 40.800 0.043 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683