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 1h47_1_D DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.650 176.600 0.083 0.000 1.382 0 E CA 0.000 56.433 56.400 0.055 0.000 0.976 0 E CB 0.000 nan 29.700 nan 0.000 0.812 1 M N 0.727 120.374 119.600 0.078 0.000 2.598 1 M HA 0.769 5.249 4.480 0.001 0.000 0.317 1 M C -0.448 175.902 176.300 0.084 0.000 1.179 1 M CA -0.945 54.407 55.300 0.087 0.000 0.936 1 M CB 2.077 34.717 32.600 0.066 0.000 1.713 1 M HN 0.520 nan 8.290 nan 0.000 0.460 2 R N 1.722 122.270 120.500 0.081 0.000 2.673 2 R HA 0.654 4.995 4.340 0.001 0.000 0.281 2 R C -1.506 174.808 176.300 0.023 0.000 0.991 2 R CA -0.736 55.394 56.100 0.051 0.000 0.896 2 R CB 2.823 33.147 30.300 0.041 0.000 1.201 2 R HN 0.767 nan 8.270 nan 0.000 0.457 3 I N 0.256 120.837 120.570 0.019 0.000 2.562 3 I HA 0.703 4.873 4.170 0.001 0.000 0.301 3 I C -0.346 175.784 176.117 0.022 0.000 1.003 3 I CA -0.316 60.999 61.300 0.025 0.000 1.127 3 I CB 2.056 40.075 38.000 0.033 0.000 1.304 3 I HN 0.734 nan 8.210 nan 0.000 0.446 4 G N 4.428 113.250 108.800 0.037 0.000 2.690 4 G HA2 0.410 4.370 3.960 0.001 0.000 0.291 4 G HA3 0.410 4.370 3.960 0.001 0.000 0.291 4 G C -2.140 172.822 174.900 0.104 0.000 1.403 4 G CA -0.315 44.817 45.100 0.052 0.000 0.864 4 G HN 0.715 nan 8.290 nan 0.000 0.480 5 H N -0.591 118.491 119.070 0.021 0.000 2.865 5 H HA 0.673 5.229 4.556 0.000 0.000 0.362 5 H C -0.856 174.508 175.328 0.061 0.000 1.114 5 H CA -0.182 55.890 56.048 0.040 0.000 1.208 5 H CB 1.969 31.751 29.762 0.034 0.000 1.727 5 H HN 0.951 nan 8.280 nan 0.000 0.534 6 G N 2.686 111.139 108.800 -0.578 0.000 2.574 6 G HA2 0.515 4.475 3.960 0.001 0.000 0.299 6 G HA3 0.515 4.475 3.960 0.001 0.000 0.299 6 G C -2.251 172.457 174.900 -0.319 0.000 1.298 6 G CA -0.658 44.246 45.100 -0.326 0.000 0.952 6 G HN 0.391 nan 8.290 nan 0.000 0.477 7 F N 0.726 120.561 119.950 -0.191 0.000 2.596 7 F HA 0.649 5.176 4.527 0.000 0.000 0.311 7 F C -1.813 173.989 175.800 0.003 0.000 1.116 7 F CA -0.782 57.177 58.000 -0.068 0.000 0.957 7 F CB 2.670 41.699 39.000 0.049 0.000 1.250 7 F HN 0.526 nan 8.300 nan 0.000 0.444 8 D N 3.204 123.150 120.400 -0.757 0.000 2.602 8 D HA 0.757 5.398 4.640 0.001 0.000 0.236 8 D C -1.831 174.096 176.300 -0.621 0.000 1.209 8 D CA -0.199 53.521 54.000 -0.466 0.000 0.831 8 D CB 2.876 43.603 40.800 -0.122 0.000 1.478 8 D HN 0.391 nan 8.370 nan 0.000 0.438 9 V N 2.733 122.418 119.914 -0.381 0.000 2.808 9 V HA 0.488 4.609 4.120 0.001 0.000 0.308 9 V C -1.006 174.868 176.094 -0.367 0.000 1.099 9 V CA -0.685 61.457 62.300 -0.264 0.000 0.920 9 V CB 2.301 34.033 31.823 -0.151 0.000 1.014 9 V HN 0.622 nan 8.190 nan 0.000 0.425 10 H N 1.593 120.566 119.070 -0.161 0.000 2.851 10 H HA 0.717 5.274 4.556 0.000 0.000 0.372 10 H C -0.215 174.985 175.328 -0.213 0.000 1.158 10 H CA -0.342 55.609 56.048 -0.162 0.000 1.159 10 H CB 2.466 32.130 29.762 -0.163 0.000 1.757 10 H HN 0.820 nan 8.280 nan 0.000 0.546 11 A N 2.391 125.176 122.820 -0.058 0.000 2.327 11 A HA 0.431 4.751 4.320 0.001 0.000 0.283 11 A C -0.550 177.007 177.584 -0.045 0.000 1.127 11 A CA -0.416 51.574 52.037 -0.080 0.000 0.810 11 A CB -0.077 18.907 19.000 -0.027 0.000 1.066 11 A HN 0.395 nan 8.150 nan 0.000 0.492 12 F N 1.113 121.129 119.950 0.110 0.000 2.563 12 F HA 0.446 4.973 4.527 0.001 0.000 0.363 12 F C 1.269 177.118 175.800 0.083 0.000 1.123 12 F CA 1.244 59.313 58.000 0.115 0.000 1.307 12 F CB 0.785 39.880 39.000 0.158 0.000 1.115 12 F HN 0.740 nan 8.300 nan 0.000 0.592 13 G N 0.352 109.323 108.800 0.285 0.000 2.655 13 G HA2 0.560 4.521 3.960 0.001 0.000 0.296 13 G HA3 0.560 4.521 3.960 0.001 0.000 0.296 13 G C -0.472 174.501 174.900 0.122 0.000 1.485 13 G CA 0.077 45.274 45.100 0.160 0.000 0.869 13 G HN 1.157 nan 8.290 nan 0.000 0.540 14 G N -0.355 108.491 108.800 0.078 0.000 2.569 14 G HA2 0.461 4.421 3.960 0.001 0.000 0.259 14 G HA3 0.461 4.421 3.960 0.001 0.000 0.259 14 G C 0.193 175.120 174.900 0.044 0.000 1.263 14 G CA 0.943 46.075 45.100 0.052 0.000 0.928 14 G HN 2.150 nan 8.290 nan 0.000 0.572 15 E N -0.681 119.539 120.200 0.034 0.000 2.232 15 E HA 0.794 5.145 4.350 0.001 0.000 0.264 15 E C 0.914 177.540 176.600 0.044 0.000 0.973 15 E CA 0.356 56.767 56.400 0.018 0.000 0.849 15 E CB 0.953 30.654 29.700 0.001 0.000 1.198 15 E HN 2.182 nan 8.360 nan 0.000 0.407 16 G N 0.578 109.402 108.800 0.040 0.000 2.651 16 G HA2 0.531 4.491 3.960 0.001 0.000 0.260 16 G HA3 0.531 4.491 3.960 0.001 0.000 0.260 16 G C -1.768 173.161 174.900 0.049 0.000 1.216 16 G CA -0.151 44.996 45.100 0.078 0.000 0.913 16 G HN 0.606 nan 8.290 nan 0.000 0.535 17 P HA 0.421 nan 4.420 nan 0.000 0.282 17 P C -0.141 177.212 177.300 0.088 0.000 1.287 17 P CA -0.535 62.611 63.100 0.076 0.000 0.792 17 P CB 1.167 32.892 31.700 0.040 0.000 1.163 18 I N -2.525 118.107 120.570 0.103 0.000 2.676 18 I HA 0.575 4.745 4.170 0.001 0.000 0.309 18 I C -0.439 175.686 176.117 0.012 0.000 0.990 18 I CA -1.334 60.011 61.300 0.075 0.000 1.168 18 I CB 1.130 39.202 38.000 0.120 0.000 1.343 18 I HN 0.062 nan 8.210 nan 0.000 0.482 19 I N 5.378 125.930 120.570 -0.030 0.000 2.362 19 I HA 0.441 4.611 4.170 0.001 0.000 0.289 19 I C -0.620 175.453 176.117 -0.073 0.000 0.994 19 I CA -0.401 60.869 61.300 -0.050 0.000 1.158 19 I CB 1.531 39.491 38.000 -0.067 0.000 1.315 19 I HN 0.375 nan 8.210 nan 0.000 0.451 20 I N 5.038 125.584 120.570 -0.040 0.000 2.499 20 I HA 0.341 4.512 4.170 0.001 0.000 0.288 20 I C 0.895 177.013 176.117 0.001 0.000 1.048 20 I CA -0.547 60.728 61.300 -0.042 0.000 1.062 20 I CB 1.283 39.268 38.000 -0.025 0.000 1.238 20 I HN 0.856 nan 8.210 nan 0.000 0.426 21 G N 4.454 113.251 108.800 -0.005 0.000 2.305 21 G HA2 -0.116 3.844 3.960 0.001 0.000 0.287 21 G HA3 -0.116 3.844 3.960 0.001 0.000 0.287 21 G C 1.070 176.050 174.900 0.133 0.000 1.036 21 G CA 0.829 45.956 45.100 0.045 0.000 0.887 21 G HN 1.725 nan 8.290 nan 0.000 0.505 22 G N -3.223 105.618 108.800 0.069 0.000 2.189 22 G HA2 -0.069 3.891 3.960 0.001 0.000 0.267 22 G HA3 -0.069 3.891 3.960 0.001 0.000 0.267 22 G C 0.420 175.402 174.900 0.138 0.000 0.975 22 G CA 0.729 45.862 45.100 0.054 0.000 0.644 22 G HN 1.701 nan 8.290 nan 0.000 0.537 23 V N 1.307 121.315 119.914 0.155 0.000 2.398 23 V HA 0.465 4.585 4.120 0.001 0.000 0.286 23 V C 0.904 176.991 176.094 -0.012 0.000 1.026 23 V CA -0.894 61.480 62.300 0.124 0.000 0.868 23 V CB 1.541 33.408 31.823 0.073 0.000 0.982 23 V HN 0.348 nan 8.190 nan 0.000 0.443 24 R N 4.878 125.357 120.500 -0.036 0.000 2.370 24 R HA 0.457 4.797 4.340 0.001 0.000 0.309 24 R C -0.746 175.474 176.300 -0.134 0.000 1.059 24 R CA 0.098 56.162 56.100 -0.060 0.000 0.981 24 R CB 0.389 30.667 30.300 -0.037 0.000 0.972 24 R HN 0.595 nan 8.270 nan 0.000 0.437 25 I N 5.808 126.334 120.570 -0.073 0.000 2.389 25 I HA 0.284 4.455 4.170 0.001 0.000 0.288 25 I C -2.190 173.972 176.117 0.075 0.000 0.999 25 I CA -2.763 58.513 61.300 -0.040 0.000 1.129 25 I CB 2.125 40.174 38.000 0.082 0.000 1.288 25 I HN 0.261 nan 8.210 nan 0.000 0.444 26 P HA 0.112 nan 4.420 nan 0.000 0.267 26 P C -1.351 176.082 177.300 0.222 0.000 1.205 26 P CA 0.405 63.579 63.100 0.123 0.000 0.765 26 P CB 0.308 32.066 31.700 0.096 0.000 0.828 27 Y N 1.402 121.705 120.300 0.005 0.000 2.689 27 Y HA 0.149 4.699 4.550 0.001 0.000 0.333 27 Y C 0.970 176.837 175.900 -0.055 0.000 1.208 27 Y CA -0.814 57.268 58.100 -0.030 0.000 1.055 27 Y CB 1.416 39.857 38.460 -0.032 0.000 1.304 27 Y HN 0.288 nan 8.280 nan 0.000 0.455 28 E N 1.100 120.880 120.200 -0.701 0.000 2.216 28 E HA 0.024 4.375 4.350 0.001 0.000 0.192 28 E C -0.450 175.938 176.600 -0.355 0.000 0.988 28 E CA 0.925 57.033 56.400 -0.486 0.000 0.834 28 E CB 0.214 29.586 29.700 -0.546 0.000 0.772 28 E HN 0.446 nan 8.360 nan 0.000 0.479 29 K N 0.097 120.258 120.400 -0.397 0.000 2.281 29 K HA 0.576 4.896 4.320 0.001 0.000 0.242 29 K C 0.209 176.922 176.600 0.187 0.000 0.971 29 K CA -0.469 55.770 56.287 -0.081 0.000 0.834 29 K CB 2.172 34.578 32.500 -0.157 0.000 1.181 29 K HN 0.023 nan 8.250 nan 0.000 0.435 30 G N 0.795 109.718 108.800 0.205 0.000 2.642 30 G HA2 0.568 4.529 3.960 0.001 0.000 0.291 30 G HA3 0.568 4.529 3.960 0.001 0.000 0.291 30 G C -0.882 174.213 174.900 0.325 0.000 1.345 30 G CA -0.784 44.454 45.100 0.231 0.000 1.043 30 G HN 0.336 nan 8.290 nan 0.000 0.528 31 L N -0.330 121.002 121.223 0.182 0.000 2.331 31 L HA 0.464 4.805 4.340 0.001 0.000 0.275 31 L C -0.328 176.579 176.870 0.062 0.000 1.022 31 L CA -0.687 54.214 54.840 0.102 0.000 0.812 31 L CB 1.955 43.993 42.059 -0.035 0.000 1.257 31 L HN 0.198 nan 8.230 nan 0.000 0.435 32 L N 2.774 124.042 121.223 0.076 0.000 2.276 32 L HA 0.762 5.103 4.340 0.001 0.000 0.286 32 L C -0.119 176.825 176.870 0.123 0.000 1.061 32 L CA -0.142 54.748 54.840 0.083 0.000 0.807 32 L CB 1.392 43.502 42.059 0.085 0.000 1.177 32 L HN 0.785 nan 8.230 nan 0.000 0.429 33 A N 0.493 123.366 122.820 0.088 0.000 2.590 33 A HA 0.471 4.791 4.320 0.001 0.000 0.296 33 A C 0.345 177.979 177.584 0.083 0.000 1.050 33 A CA 0.084 52.203 52.037 0.137 0.000 0.697 33 A CB 0.198 19.212 19.000 0.022 0.000 1.277 33 A HN 0.888 nan 8.150 nan 0.000 0.411 34 H N 0.374 119.507 119.070 0.105 0.000 2.394 34 H HA 0.067 4.623 4.556 0.001 0.000 0.297 34 H C 1.693 177.059 175.328 0.063 0.000 1.113 34 H CA 3.334 59.428 56.048 0.077 0.000 1.277 34 H CB -0.462 29.350 29.762 0.083 0.000 1.370 34 H HN 1.804 nan 8.280 nan 0.000 0.506 35 S N 0.254 116.001 115.700 0.079 0.000 2.566 35 S HA 0.201 4.671 4.470 0.001 0.000 0.277 35 S C 1.096 175.693 174.600 -0.006 0.000 1.150 35 S CA 0.130 58.365 58.200 0.059 0.000 1.032 35 S CB 0.888 64.177 63.200 0.149 0.000 1.157 35 S HN 0.665 nan 8.310 nan 0.000 0.507 36 D N -1.100 119.282 120.400 -0.029 0.000 2.363 36 D HA 0.143 4.783 4.640 0.001 0.000 0.226 36 D C 1.335 177.515 176.300 -0.199 0.000 1.020 36 D CA 0.759 54.708 54.000 -0.085 0.000 0.892 36 D CB -1.069 39.687 40.800 -0.072 0.000 0.900 36 D HN 1.222 nan 8.370 nan 0.000 0.531 37 G N 0.689 109.283 108.800 -0.344 0.000 2.153 37 G HA2 -0.293 3.667 3.960 0.001 0.000 0.252 37 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 37 G C -0.133 174.285 174.900 -0.802 0.000 0.994 37 G CA 0.136 44.770 45.100 -0.775 0.000 0.698 37 G HN 0.511 nan 8.290 nan 0.000 0.521 38 D N 1.043 121.025 120.400 -0.696 0.000 2.441 38 D HA 0.274 4.914 4.640 0.001 0.000 0.243 38 D C 2.132 178.020 176.300 -0.687 0.000 1.257 38 D CA 0.474 54.157 54.000 -0.528 0.000 1.027 38 D CB 0.487 41.108 40.800 -0.298 0.000 1.084 38 D HN 0.561 nan 8.370 nan 0.000 0.514 39 V N 2.843 122.492 119.914 -0.442 0.000 2.392 39 V HA -0.235 3.885 4.120 0.001 0.000 0.249 39 V C 2.172 178.175 176.094 -0.150 0.000 1.059 39 V CA 1.728 63.891 62.300 -0.229 0.000 1.051 39 V CB -1.047 30.705 31.823 -0.117 0.000 0.658 39 V HN 0.431 nan 8.190 nan 0.000 0.455 40 A N 0.922 123.662 122.820 -0.134 0.000 1.855 40 A HA 0.012 4.333 4.320 0.001 0.000 0.215 40 A C 2.271 179.832 177.584 -0.039 0.000 1.191 40 A CA 2.063 54.056 52.037 -0.073 0.000 0.613 40 A CB -0.671 18.297 19.000 -0.054 0.000 0.829 40 A HN 0.554 nan 8.150 nan 0.000 0.442 41 L N -1.345 119.857 121.223 -0.036 0.000 2.141 41 L HA -0.168 4.172 4.340 0.001 0.000 0.209 41 L C 2.513 179.463 176.870 0.134 0.000 1.094 41 L CA 1.303 56.163 54.840 0.033 0.000 0.763 41 L CB -0.907 41.171 42.059 0.032 0.000 0.908 41 L HN 0.563 nan 8.230 nan 0.000 0.437 42 H N -0.280 118.771 119.070 -0.032 0.000 2.321 42 H HA -0.120 4.436 4.556 0.001 0.000 0.300 42 H C 2.369 177.684 175.328 -0.023 0.000 1.087 42 H CA 0.846 56.889 56.048 -0.009 0.000 1.319 42 H CB 0.177 29.953 29.762 0.023 0.000 1.379 42 H HN 0.382 nan 8.280 nan 0.000 0.501 43 A N 1.194 124.063 122.820 0.082 0.000 1.933 43 A HA -0.143 4.177 4.320 0.001 0.000 0.218 43 A C 2.325 179.897 177.584 -0.019 0.000 1.175 43 A CA 1.223 53.254 52.037 -0.011 0.000 0.628 43 A CB -0.561 18.395 19.000 -0.073 0.000 0.814 43 A HN 0.310 nan 8.150 nan 0.000 0.444 44 L N -0.278 120.942 121.223 -0.004 0.000 2.056 44 L HA -0.081 4.259 4.340 0.001 0.000 0.207 44 L C 2.362 179.233 176.870 0.002 0.000 1.078 44 L CA 2.809 57.639 54.840 -0.016 0.000 0.749 44 L CB -1.131 40.916 42.059 -0.021 0.000 0.901 44 L HN 0.339 nan 8.230 nan 0.000 0.433 45 T N -0.285 114.288 114.554 0.032 0.000 2.684 45 T HA -0.185 4.165 4.350 0.001 0.000 0.267 45 T C 1.508 176.233 174.700 0.042 0.000 1.036 45 T CA 1.691 63.824 62.100 0.054 0.000 1.148 45 T CB -0.413 68.499 68.868 0.073 0.000 0.863 45 T HN 0.387 nan 8.240 nan 0.000 0.436 46 D N 1.094 121.508 120.400 0.023 0.000 2.144 46 D HA 0.002 4.642 4.640 0.001 0.000 0.199 46 D C 2.296 178.595 176.300 -0.002 0.000 0.984 46 D CA 1.143 55.148 54.000 0.008 0.000 0.834 46 D CB -0.445 40.358 40.800 0.006 0.000 0.955 46 D HN 0.411 nan 8.370 nan 0.000 0.465 47 A N 0.151 122.960 122.820 -0.019 0.000 1.930 47 A HA -0.090 4.231 4.320 0.001 0.000 0.217 47 A C 2.323 179.908 177.584 0.002 0.000 1.175 47 A CA 0.851 52.877 52.037 -0.018 0.000 0.627 47 A CB -0.572 18.405 19.000 -0.038 0.000 0.815 47 A HN 0.211 nan 8.150 nan 0.000 0.443 48 L N -0.844 120.389 121.223 0.017 0.000 2.095 48 L HA -0.060 4.281 4.340 0.001 0.000 0.204 48 L C 2.464 179.351 176.870 0.028 0.000 1.080 48 L CA 0.678 55.548 54.840 0.049 0.000 0.759 48 L CB -0.451 41.677 42.059 0.114 0.000 0.914 48 L HN 0.328 nan 8.230 nan 0.000 0.439 49 L N -0.385 120.854 121.223 0.027 0.000 2.079 49 L HA -0.157 4.183 4.340 0.001 0.000 0.210 49 L C 2.629 179.478 176.870 -0.033 0.000 1.081 49 L CA 1.408 56.243 54.840 -0.007 0.000 0.752 49 L CB -1.127 40.924 42.059 -0.014 0.000 0.896 49 L HN 0.345 nan 8.230 nan 0.000 0.433 50 G N -0.532 108.257 108.800 -0.018 0.000 2.402 50 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 50 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 50 G C 1.773 176.652 174.900 -0.035 0.000 1.162 50 G CA 0.725 45.818 45.100 -0.011 0.000 0.777 50 G HN 0.460 nan 8.290 nan 0.000 0.539 51 A N 0.927 123.713 122.820 -0.057 0.000 1.972 51 A HA 0.320 4.640 4.320 0.001 0.000 0.219 51 A C 2.531 179.973 177.584 -0.237 0.000 1.169 51 A CA 2.037 54.010 52.037 -0.107 0.000 0.635 51 A CB -0.459 18.480 19.000 -0.102 0.000 0.810 51 A HN 0.831 nan 8.150 nan 0.000 0.446 52 A N -1.611 121.038 122.820 -0.285 0.000 2.278 52 A HA 0.517 4.837 4.320 0.001 0.000 0.212 52 A C 1.377 178.901 177.584 -0.099 0.000 1.213 52 A CA 1.018 52.816 52.037 -0.398 0.000 0.840 52 A CB -1.021 17.764 19.000 -0.357 0.000 0.866 52 A HN 1.957 nan 8.150 nan 0.000 0.489 53 A N -1.170 121.616 122.820 -0.058 0.000 2.704 53 A HA -0.180 4.140 4.320 0.001 0.000 0.299 53 A C 0.802 178.379 177.584 -0.011 0.000 1.507 53 A CA 1.327 53.356 52.037 -0.012 0.000 0.776 53 A CB -2.227 16.784 19.000 0.018 0.000 1.027 53 A HN 0.651 nan 8.150 nan 0.000 0.475 54 L N -1.705 119.500 121.223 -0.029 0.000 2.667 54 L HA 0.449 4.790 4.340 0.001 0.000 0.232 54 L C 1.772 178.608 176.870 -0.056 0.000 1.138 54 L CA 0.581 55.398 54.840 -0.039 0.000 0.921 54 L CB -0.151 41.881 42.059 -0.045 0.000 1.180 54 L HN 1.301 nan 8.230 nan 0.000 0.487 55 G N 1.429 110.204 108.800 -0.042 0.000 3.035 55 G HA2 -0.259 3.701 3.960 0.001 0.000 0.242 55 G HA3 -0.259 3.701 3.960 0.001 0.000 0.242 55 G C -0.769 174.106 174.900 -0.042 0.000 1.524 55 G CA 0.074 45.148 45.100 -0.043 0.000 1.038 55 G HN 0.468 nan 8.290 nan 0.000 0.561 56 D N -1.094 119.265 120.400 -0.068 0.000 2.692 56 D HA 0.519 5.159 4.640 0.001 0.000 0.290 56 D C 1.558 177.795 176.300 -0.104 0.000 1.281 56 D CA 0.020 53.986 54.000 -0.057 0.000 0.804 56 D CB -0.049 40.736 40.800 -0.025 0.000 1.331 56 D HN 1.334 nan 8.370 nan 0.000 0.432 57 I N -2.077 118.455 120.570 -0.064 0.000 2.194 57 I HA -0.023 4.148 4.170 0.001 0.000 0.246 57 I C 1.892 177.950 176.117 -0.099 0.000 1.093 57 I CA 1.881 63.157 61.300 -0.041 0.000 1.355 57 I CB -0.875 37.116 38.000 -0.016 0.000 1.046 57 I HN 0.461 nan 8.210 nan 0.000 0.413 58 G N 0.894 109.647 108.800 -0.078 0.000 2.422 58 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 58 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 58 G C 1.740 176.575 174.900 -0.108 0.000 1.140 58 G CA 0.604 45.665 45.100 -0.066 0.000 0.775 58 G HN 0.390 nan 8.290 nan 0.000 0.545 59 K N -0.491 119.827 120.400 -0.135 0.000 2.032 59 K HA -0.040 4.280 4.320 0.001 0.000 0.209 59 K C 2.415 178.859 176.600 -0.260 0.000 1.048 59 K CA 1.024 57.220 56.287 -0.151 0.000 0.927 59 K CB -0.184 32.237 32.500 -0.132 0.000 0.712 59 K HN 0.253 nan 8.250 nan 0.000 0.441 60 L N -0.452 120.472 121.223 -0.498 0.000 2.131 60 L HA -0.045 4.296 4.340 0.001 0.000 0.206 60 L C 0.432 176.643 176.870 -1.098 0.000 1.087 60 L CA 1.207 55.495 54.840 -0.921 0.000 0.767 60 L CB 0.107 41.246 42.059 -1.534 0.000 0.917 60 L HN 0.037 nan 8.230 nan 0.000 0.441 61 F N -0.674 119.023 119.950 -0.421 0.000 2.523 61 F HA 0.402 4.929 4.527 0.000 0.000 0.322 61 F C -2.263 173.414 175.800 -0.206 0.000 1.361 61 F CA -3.245 54.299 58.000 -0.761 0.000 1.151 61 F CB -0.600 37.864 39.000 -0.892 0.000 1.391 61 F HN -0.187 nan 8.300 nan 0.000 0.566 62 P HA 0.072 nan 4.420 nan 0.000 0.268 62 P C 0.457 177.871 177.300 0.191 0.000 1.204 62 P CA 0.279 63.454 63.100 0.125 0.000 0.768 62 P CB 1.167 32.938 31.700 0.119 0.000 0.842 63 D N 0.767 121.240 120.400 0.122 0.000 2.117 63 D HA -0.151 4.489 4.640 0.001 0.000 0.197 63 D C 1.757 178.123 176.300 0.110 0.000 0.987 63 D CA 1.480 55.551 54.000 0.117 0.000 0.829 63 D CB -0.345 40.501 40.800 0.077 0.000 0.961 63 D HN 0.351 nan 8.370 nan 0.000 0.460 64 T N 0.363 114.969 114.554 0.087 0.000 2.634 64 T HA -0.259 4.091 4.350 0.001 0.000 0.256 64 T C 0.564 175.312 174.700 0.081 0.000 1.131 64 T CA 1.709 63.852 62.100 0.072 0.000 1.149 64 T CB -0.381 68.526 68.868 0.065 0.000 0.849 64 T HN 0.211 nan 8.240 nan 0.000 0.457 65 D N 0.936 121.415 120.400 0.131 0.000 2.295 65 D HA 0.126 4.766 4.640 0.001 0.000 0.248 65 D C -1.993 174.330 176.300 0.039 0.000 1.154 65 D CA -2.112 51.947 54.000 0.098 0.000 0.857 65 D CB 1.699 42.607 40.800 0.180 0.000 1.117 65 D HN 0.140 nan 8.370 nan 0.000 0.468 66 P HA 0.093 nan 4.420 nan 0.000 0.236 66 P C 0.950 178.148 177.300 -0.170 0.000 1.177 66 P CA 0.257 63.319 63.100 -0.063 0.000 0.773 66 P CB 0.218 31.889 31.700 -0.047 0.000 0.878 67 A N -0.768 121.829 122.820 -0.372 0.000 2.076 67 A HA -0.145 4.175 4.320 0.001 0.000 0.220 67 A C 1.134 178.345 177.584 -0.621 0.000 1.160 67 A CA 1.345 53.037 52.037 -0.576 0.000 0.653 67 A CB -1.473 17.027 19.000 -0.832 0.000 0.801 67 A HN 0.174 nan 8.150 nan 0.000 0.455 68 F N -0.529 119.438 119.950 0.029 0.000 2.653 68 F HA 0.320 4.847 4.527 0.001 0.000 0.304 68 F C 1.264 177.054 175.800 -0.016 0.000 1.092 68 F CA -0.148 57.851 58.000 -0.001 0.000 1.279 68 F CB -0.537 38.483 39.000 0.034 0.000 1.044 68 F HN 0.105 nan 8.300 nan 0.000 0.564 69 K N 0.873 121.319 120.400 0.077 0.000 2.453 69 K HA 0.448 4.768 4.320 0.001 0.000 0.280 69 K C 1.389 178.009 176.600 0.033 0.000 1.045 69 K CA 0.447 56.764 56.287 0.050 0.000 1.059 69 K CB -0.997 31.512 32.500 0.014 0.000 0.901 69 K HN 0.829 nan 8.250 nan 0.000 0.475 70 G N 0.228 109.047 108.800 0.032 0.000 2.179 70 G HA2 0.070 4.030 3.960 0.001 0.000 0.260 70 G HA3 0.070 4.030 3.960 0.001 0.000 0.260 70 G C 0.666 175.568 174.900 0.004 0.000 0.977 70 G CA 0.576 45.684 45.100 0.013 0.000 0.641 70 G HN 2.160 nan 8.290 nan 0.000 0.533 71 A N 0.848 123.676 122.820 0.014 0.000 2.546 71 A HA 0.488 4.808 4.320 0.001 0.000 0.243 71 A C 0.721 178.280 177.584 -0.043 0.000 1.063 71 A CA 0.963 52.987 52.037 -0.022 0.000 0.757 71 A CB 0.061 19.039 19.000 -0.036 0.000 0.991 71 A HN 1.110 nan 8.150 nan 0.000 0.503 72 D N 1.538 121.904 120.400 -0.056 0.000 2.423 72 D HA 0.311 4.951 4.640 0.001 0.000 0.255 72 D C 0.822 177.082 176.300 -0.065 0.000 1.174 72 D CA 0.101 54.068 54.000 -0.054 0.000 1.008 72 D CB 0.556 41.317 40.800 -0.065 0.000 1.101 72 D HN 0.158 nan 8.370 nan 0.000 0.516 73 S N -0.819 114.864 115.700 -0.028 0.000 2.436 73 S HA -0.031 4.439 4.470 0.001 0.000 0.228 73 S C 1.745 176.322 174.600 -0.038 0.000 1.014 73 S CA 0.301 58.510 58.200 0.015 0.000 0.950 73 S CB -0.207 63.065 63.200 0.119 0.000 0.784 73 S HN 0.405 nan 8.310 nan 0.000 0.504 74 R N 1.147 121.607 120.500 -0.068 0.000 2.115 74 R HA 0.005 4.346 4.340 0.001 0.000 0.226 74 R C 2.103 178.358 176.300 -0.074 0.000 1.100 74 R CA 1.035 57.090 56.100 -0.076 0.000 0.980 74 R CB -0.131 30.096 30.300 -0.123 0.000 0.875 74 R HN 0.496 nan 8.270 nan 0.000 0.445 75 E N 0.651 120.795 120.200 -0.094 0.000 2.072 75 E HA -0.135 4.215 4.350 0.001 0.000 0.191 75 E C 2.002 178.504 176.600 -0.163 0.000 0.985 75 E CA 0.884 57.224 56.400 -0.099 0.000 0.801 75 E CB 0.004 29.647 29.700 -0.095 0.000 0.750 75 E HN 0.260 nan 8.360 nan 0.000 0.452 76 L N 0.558 121.623 121.223 -0.263 0.000 2.056 76 L HA -0.170 4.170 4.340 0.001 0.000 0.207 76 L C 2.556 179.332 176.870 -0.158 0.000 1.078 76 L CA 0.443 54.995 54.840 -0.480 0.000 0.749 76 L CB -0.359 41.367 42.059 -0.555 0.000 0.901 76 L HN 0.211 nan 8.230 nan 0.000 0.433 77 L N 0.137 121.331 121.223 -0.048 0.000 2.012 77 L HA -0.216 4.125 4.340 0.001 0.000 0.210 77 L C 2.732 179.670 176.870 0.114 0.000 1.073 77 L CA 1.797 56.664 54.840 0.045 0.000 0.748 77 L CB -0.469 41.598 42.059 0.013 0.000 0.891 77 L HN 0.080 nan 8.230 nan 0.000 0.431 78 R N -0.814 119.733 120.500 0.078 0.000 2.092 78 R HA -0.166 4.174 4.340 0.001 0.000 0.231 78 R C 2.195 178.605 176.300 0.183 0.000 1.119 78 R CA 1.245 57.435 56.100 0.149 0.000 0.970 78 R CB -0.265 30.086 30.300 0.084 0.000 0.864 78 R HN 0.409 nan 8.270 nan 0.000 0.440 79 E N 1.030 121.305 120.200 0.124 0.000 2.107 79 E HA -0.080 4.270 4.350 0.001 0.000 0.191 79 E C 1.740 178.490 176.600 0.251 0.000 0.982 79 E CA 1.440 57.941 56.400 0.169 0.000 0.809 79 E CB -0.083 29.703 29.700 0.143 0.000 0.756 79 E HN 0.278 nan 8.360 nan 0.000 0.459 80 A N 0.934 123.941 122.820 0.312 0.000 1.898 80 A HA -0.159 4.162 4.320 0.001 0.000 0.216 80 A C 2.264 179.995 177.584 0.245 0.000 1.181 80 A CA 1.325 53.530 52.037 0.281 0.000 0.620 80 A CB -1.395 17.777 19.000 0.286 0.000 0.819 80 A HN 0.677 nan 8.150 nan 0.000 0.442 81 W N 0.691 122.030 121.300 0.065 0.000 2.363 81 W HA -0.177 4.484 4.660 0.001 0.000 0.296 81 W C 2.385 178.936 176.519 0.054 0.000 1.212 81 W CA 1.612 58.985 57.345 0.047 0.000 1.260 81 W CB -0.171 29.310 29.460 0.035 0.000 1.131 81 W HN 0.379 nan 8.180 nan 0.000 0.530 82 R N 0.722 121.224 120.500 0.002 0.000 2.081 82 R HA -0.184 4.157 4.340 0.001 0.000 0.235 82 R C 2.378 178.600 176.300 -0.129 0.000 1.131 82 R CA 1.652 57.691 56.100 -0.101 0.000 0.960 82 R CB -0.394 29.916 30.300 0.018 0.000 0.856 82 R HN 0.160 nan 8.270 nan 0.000 0.436 83 R N -0.132 120.340 120.500 -0.047 0.000 2.115 83 R HA -0.041 4.300 4.340 0.001 0.000 0.230 83 R C 2.305 178.559 176.300 -0.077 0.000 1.111 83 R CA 1.269 57.343 56.100 -0.043 0.000 0.976 83 R CB -0.187 30.112 30.300 -0.002 0.000 0.870 83 R HN 0.294 nan 8.270 nan 0.000 0.445 84 I N 0.771 121.266 120.570 -0.126 0.000 2.286 84 I HA -0.252 3.918 4.170 0.001 0.000 0.245 84 I C 2.387 178.390 176.117 -0.191 0.000 1.104 84 I CA 1.270 62.502 61.300 -0.114 0.000 1.397 84 I CB -0.177 37.752 38.000 -0.118 0.000 1.072 84 I HN 0.184 nan 8.210 nan 0.000 0.417 85 Q N 0.468 119.975 119.800 -0.488 0.000 2.167 85 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 85 Q C 2.398 178.266 176.000 -0.220 0.000 0.970 85 Q CA 1.507 57.042 55.803 -0.446 0.000 0.855 85 Q CB -0.184 28.191 28.738 -0.604 0.000 0.911 85 Q HN 0.570 nan 8.270 nan 0.000 0.438 86 A N 1.076 123.797 122.820 -0.166 0.000 2.067 86 A HA -0.134 4.187 4.320 0.001 0.000 0.219 86 A C 1.834 179.368 177.584 -0.084 0.000 1.158 86 A CA 0.958 52.934 52.037 -0.102 0.000 0.661 86 A CB -0.154 18.804 19.000 -0.071 0.000 0.801 86 A HN 0.099 nan 8.150 nan 0.000 0.452 87 K N -1.281 119.082 120.400 -0.061 0.000 2.487 87 K HA 0.181 4.502 4.320 0.001 0.000 0.192 87 K C 0.971 177.428 176.600 -0.237 0.000 1.027 87 K CA 0.563 56.816 56.287 -0.057 0.000 1.054 87 K CB -0.185 32.388 32.500 0.122 0.000 0.824 87 K HN 0.617 nan 8.250 nan 0.000 0.510 88 G N 0.028 108.689 108.800 -0.232 0.000 2.176 88 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 88 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 88 G C -0.399 174.299 174.900 -0.336 0.000 0.986 88 G CA -0.212 44.709 45.100 -0.298 0.000 0.643 88 G HN 0.208 nan 8.290 nan 0.000 0.522 89 Y N 0.464 120.699 120.300 -0.110 0.000 2.335 89 Y HA 0.727 5.277 4.550 0.001 0.000 0.323 89 Y C 0.945 176.794 175.900 -0.084 0.000 1.224 89 Y CA 0.218 58.274 58.100 -0.074 0.000 1.241 89 Y CB 1.860 40.287 38.460 -0.055 0.000 1.235 89 Y HN 0.079 nan 8.280 nan 0.000 0.492 90 T N 2.090 116.790 114.554 0.243 0.000 2.901 90 T HA 0.482 4.832 4.350 0.001 0.000 0.293 90 T C -1.638 173.299 174.700 0.396 0.000 1.084 90 T CA -0.721 61.541 62.100 0.269 0.000 1.008 90 T CB 0.911 69.872 68.868 0.155 0.000 1.170 90 T HN 0.447 nan 8.240 nan 0.000 0.509 91 L N 2.725 124.196 121.223 0.412 0.000 2.305 91 L HA 0.633 4.974 4.340 0.001 0.000 0.281 91 L C 1.075 178.025 176.870 0.135 0.000 1.085 91 L CA 0.544 55.535 54.840 0.252 0.000 0.813 91 L CB 0.824 42.903 42.059 0.034 0.000 1.157 91 L HN 0.835 nan 8.230 nan 0.000 0.436 92 G N 4.122 112.984 108.800 0.104 0.000 2.655 92 G HA2 0.064 4.024 3.960 0.001 0.000 0.217 92 G HA3 0.064 4.024 3.960 0.001 0.000 0.217 92 G C 0.055 174.980 174.900 0.041 0.000 1.279 92 G CA 0.547 45.691 45.100 0.073 0.000 0.870 92 G HN 0.751 nan 8.290 nan 0.000 0.560 93 N N -1.501 117.212 118.700 0.021 0.000 3.046 93 N HA 0.402 5.142 4.740 0.001 0.000 0.243 93 N C -1.356 174.145 175.510 -0.016 0.000 1.452 93 N CA -0.089 52.961 53.050 0.000 0.000 0.882 93 N CB 2.090 40.585 38.487 0.014 0.000 1.425 93 N HN 0.791 nan 8.380 nan 0.000 0.517 94 V N -2.689 117.207 119.914 -0.029 0.000 3.007 94 V HA 0.782 4.902 4.120 0.001 0.000 0.311 94 V C -1.456 174.628 176.094 -0.018 0.000 1.120 94 V CA -0.632 61.649 62.300 -0.032 0.000 0.980 94 V CB 1.777 33.560 31.823 -0.066 0.000 1.033 94 V HN 0.885 nan 8.190 nan 0.000 0.429 95 D N 1.198 121.592 120.400 -0.009 0.000 2.879 95 D HA 0.741 5.381 4.640 0.001 0.000 0.236 95 D C -1.441 174.859 176.300 -0.000 0.000 1.171 95 D CA -0.180 53.819 54.000 -0.001 0.000 0.868 95 D CB 2.360 43.167 40.800 0.010 0.000 1.598 95 D HN 0.668 nan 8.370 nan 0.000 0.497 96 V N 2.298 122.210 119.914 -0.003 0.000 2.709 96 V HA 0.632 4.752 4.120 0.001 0.000 0.308 96 V C -0.367 175.728 176.094 0.001 0.000 1.062 96 V CA -0.654 61.642 62.300 -0.006 0.000 0.901 96 V CB 2.267 34.080 31.823 -0.017 0.000 1.003 96 V HN 0.690 nan 8.190 nan 0.000 0.425 97 T N 5.389 119.948 114.554 0.009 0.000 2.963 97 T HA 0.541 4.891 4.350 0.001 0.000 0.328 97 T C -0.280 174.424 174.700 0.006 0.000 1.048 97 T CA -0.143 61.965 62.100 0.015 0.000 1.033 97 T CB 0.435 69.326 68.868 0.038 0.000 1.010 97 T HN 0.392 nan 8.240 nan 0.000 0.469 98 I N 3.570 124.133 120.570 -0.010 0.000 2.496 98 I HA 0.327 4.498 4.170 0.001 0.000 0.285 98 I C -0.005 176.100 176.117 -0.020 0.000 1.080 98 I CA -0.281 61.004 61.300 -0.026 0.000 1.404 98 I CB 0.711 38.693 38.000 -0.030 0.000 1.403 98 I HN 0.488 nan 8.210 nan 0.000 0.539 99 I N 6.658 127.211 120.570 -0.028 0.000 2.390 99 I HA 0.620 4.790 4.170 0.001 0.000 0.283 99 I C -0.176 175.912 176.117 -0.050 0.000 1.016 99 I CA -0.097 61.186 61.300 -0.029 0.000 1.151 99 I CB 1.207 39.202 38.000 -0.008 0.000 1.293 99 I HN 0.659 nan 8.210 nan 0.000 0.458 100 A N 4.422 127.220 122.820 -0.037 0.000 2.532 100 A HA 0.451 4.772 4.320 0.001 0.000 0.296 100 A C -0.085 177.497 177.584 -0.003 0.000 1.058 100 A CA -0.480 51.547 52.037 -0.017 0.000 0.729 100 A CB 1.897 20.884 19.000 -0.021 0.000 1.285 100 A HN 0.538 nan 8.150 nan 0.000 0.396 101 Q N 0.935 120.753 119.800 0.029 0.000 2.137 101 Q HA 0.448 4.788 4.340 0.001 0.000 0.198 101 Q C 0.487 176.504 176.000 0.027 0.000 0.960 101 Q CA 2.134 57.956 55.803 0.032 0.000 0.847 101 Q CB 0.187 28.962 28.738 0.061 0.000 0.915 101 Q HN 1.724 nan 8.270 nan 0.000 0.448 102 A N -0.511 122.320 122.820 0.018 0.000 2.597 102 A HA 0.604 4.924 4.320 0.001 0.000 0.292 102 A C -2.795 174.604 177.584 -0.307 0.000 1.057 102 A CA -1.204 50.807 52.037 -0.043 0.000 0.674 102 A CB 0.767 19.827 19.000 0.100 0.000 1.278 102 A HN 0.066 nan 8.150 nan 0.000 0.416 103 P HA 0.348 nan 4.420 nan 0.000 0.279 103 P C -0.661 176.595 177.300 -0.072 0.000 1.282 103 P CA -0.337 62.677 63.100 -0.142 0.000 0.788 103 P CB 0.476 32.127 31.700 -0.082 0.000 1.139 104 K N 0.291 120.663 120.400 -0.047 0.000 2.412 104 K HA 0.115 4.436 4.320 0.001 0.000 0.281 104 K C 1.268 177.792 176.600 -0.126 0.000 1.027 104 K CA 0.331 56.571 56.287 -0.079 0.000 0.989 104 K CB -0.000 32.447 32.500 -0.088 0.000 0.935 104 K HN 0.267 nan 8.250 nan 0.000 0.475 105 M N 3.472 123.012 119.600 -0.100 0.000 2.545 105 M HA -0.004 4.477 4.480 0.001 0.000 0.264 105 M C 1.418 177.640 176.300 -0.129 0.000 1.155 105 M CA 0.531 55.783 55.300 -0.082 0.000 1.162 105 M CB -0.819 31.762 32.600 -0.033 0.000 1.330 105 M HN 0.635 nan 8.290 nan 0.000 0.479 106 L N 1.962 123.113 121.223 -0.119 0.000 2.081 106 L HA -0.108 4.232 4.340 0.001 0.000 0.212 106 L C -0.800 175.999 176.870 -0.119 0.000 1.080 106 L CA 2.318 57.102 54.840 -0.095 0.000 0.754 106 L CB -1.899 40.116 42.059 -0.073 0.000 0.893 106 L HN 0.096 nan 8.230 nan 0.000 0.433 107 P HA -0.146 nan 4.420 nan 0.000 0.219 107 P C 0.747 177.995 177.300 -0.087 0.000 1.146 107 P CA 1.714 64.686 63.100 -0.212 0.000 0.808 107 P CB -0.123 31.344 31.700 -0.388 0.000 0.779 108 H N -2.781 116.270 119.070 -0.032 0.000 2.622 108 H HA 0.248 4.804 4.556 0.001 0.000 0.269 108 H C 1.819 177.114 175.328 -0.055 0.000 0.977 108 H CA -0.326 55.698 56.048 -0.039 0.000 1.179 108 H CB 0.081 29.830 29.762 -0.021 0.000 1.458 108 H HN 0.054 nan 8.280 nan 0.000 0.531 109 I N 1.452 122.049 120.570 0.044 0.000 2.252 109 I HA -0.129 4.042 4.170 0.001 0.000 0.245 109 I C -0.736 175.361 176.117 -0.033 0.000 1.102 109 I CA 0.659 61.959 61.300 0.001 0.000 1.385 109 I CB -0.731 37.260 38.000 -0.016 0.000 1.064 109 I HN 0.161 nan 8.210 nan 0.000 0.414 110 P HA -0.249 nan 4.420 nan 0.000 0.216 110 P C 1.502 178.721 177.300 -0.135 0.000 1.154 110 P CA 1.494 64.551 63.100 -0.071 0.000 0.865 110 P CB 0.019 31.684 31.700 -0.058 0.000 0.789 111 Q N -1.150 118.548 119.800 -0.171 0.000 2.172 111 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 111 Q C 2.057 177.777 176.000 -0.466 0.000 0.964 111 Q CA 1.506 57.081 55.803 -0.380 0.000 0.855 111 Q CB -0.805 27.720 28.738 -0.355 0.000 0.918 111 Q HN 0.179 nan 8.270 nan 0.000 0.444 112 M N -0.664 118.829 119.600 -0.179 0.000 2.117 112 M HA -0.160 4.321 4.480 0.001 0.000 0.262 112 M C 2.114 178.383 176.300 -0.052 0.000 1.065 112 M CA 1.679 56.952 55.300 -0.046 0.000 1.114 112 M CB -0.205 32.401 32.600 0.010 0.000 1.361 112 M HN 0.114 nan 8.290 nan 0.000 0.408 113 R N -0.221 120.232 120.500 -0.078 0.000 2.081 113 R HA -0.097 4.243 4.340 0.001 0.000 0.235 113 R C 2.170 178.432 176.300 -0.062 0.000 1.131 113 R CA 1.286 57.352 56.100 -0.056 0.000 0.960 113 R CB -0.674 29.595 30.300 -0.052 0.000 0.856 113 R HN 0.239 nan 8.270 nan 0.000 0.436 114 V N 0.668 120.503 119.914 -0.131 0.000 2.295 114 V HA -0.244 3.876 4.120 0.001 0.000 0.246 114 V C 2.033 178.122 176.094 -0.007 0.000 1.049 114 V CA 1.743 63.972 62.300 -0.119 0.000 1.024 114 V CB -0.572 31.120 31.823 -0.219 0.000 0.648 114 V HN 0.125 nan 8.190 nan 0.000 0.447 115 F N -0.139 119.794 119.950 -0.028 0.000 2.161 115 F HA -0.140 4.388 4.527 0.000 0.000 0.300 115 F C 2.175 177.945 175.800 -0.050 0.000 1.089 115 F CA 1.093 59.072 58.000 -0.035 0.000 1.282 115 F CB -0.983 37.996 39.000 -0.034 0.000 1.010 115 F HN 0.102 nan 8.300 nan 0.000 0.485 116 I N -0.502 120.141 120.570 0.121 0.000 2.286 116 I HA -0.216 3.954 4.170 0.001 0.000 0.245 116 I C 2.548 178.637 176.117 -0.046 0.000 1.104 116 I CA 1.096 62.403 61.300 0.011 0.000 1.397 116 I CB -0.640 37.347 38.000 -0.022 0.000 1.072 116 I HN 0.052 nan 8.210 nan 0.000 0.417 117 A N 0.318 123.121 122.820 -0.028 0.000 1.969 117 A HA -0.203 4.117 4.320 0.001 0.000 0.218 117 A C 2.179 179.743 177.584 -0.033 0.000 1.169 117 A CA 1.546 53.553 52.037 -0.048 0.000 0.635 117 A CB -0.496 18.491 19.000 -0.021 0.000 0.810 117 A HN 0.430 nan 8.150 nan 0.000 0.445 118 E N -0.121 120.091 120.200 0.020 0.000 2.047 118 E HA -0.177 4.173 4.350 0.001 0.000 0.191 118 E C 1.426 178.034 176.600 0.014 0.000 0.987 118 E CA 1.185 57.609 56.400 0.039 0.000 0.799 118 E CB -0.204 29.555 29.700 0.098 0.000 0.752 118 E HN 0.490 nan 8.360 nan 0.000 0.449 119 D N 0.474 120.872 120.400 -0.002 0.000 2.178 119 D HA -0.107 4.534 4.640 0.001 0.000 0.201 119 D C 1.679 177.919 176.300 -0.100 0.000 0.980 119 D CA 0.910 54.895 54.000 -0.024 0.000 0.842 119 D CB 0.058 40.838 40.800 -0.034 0.000 0.948 119 D HN 0.164 nan 8.370 nan 0.000 0.472 120 L N -0.775 120.299 121.223 -0.249 0.000 2.607 120 L HA 0.234 4.574 4.340 0.001 0.000 0.228 120 L C 1.238 177.962 176.870 -0.244 0.000 1.123 120 L CA 0.126 54.604 54.840 -0.603 0.000 0.890 120 L CB -0.002 41.598 42.059 -0.765 0.000 1.103 120 L HN 0.034 nan 8.230 nan 0.000 0.468 121 G N 1.233 109.998 108.800 -0.057 0.000 2.283 121 G HA2 -0.313 3.647 3.960 0.001 0.000 0.280 121 G HA3 -0.313 3.647 3.960 0.001 0.000 0.280 121 G C 0.269 175.135 174.900 -0.057 0.000 1.029 121 G CA 0.423 45.531 45.100 0.013 0.000 0.840 121 G HN 0.527 nan 8.290 nan 0.000 0.505 122 C N -2.112 117.116 119.300 -0.119 0.000 2.710 122 C HA 0.918 5.378 4.460 0.001 0.000 0.367 122 C C 0.712 175.606 174.990 -0.160 0.000 1.315 122 C CA -1.822 57.082 59.018 -0.191 0.000 1.764 122 C CB 1.183 28.831 27.740 -0.154 0.000 2.182 122 C HN 0.440 nan 8.230 nan 0.000 0.491 123 H N 0.790 119.857 119.070 -0.005 0.000 2.615 123 H HA 0.232 4.788 4.556 0.000 0.000 0.363 123 H C 1.168 176.484 175.328 -0.019 0.000 1.148 123 H CA -0.332 55.713 56.048 -0.006 0.000 1.401 123 H CB 0.789 30.551 29.762 0.000 0.000 1.461 123 H HN 0.636 nan 8.280 nan 0.000 0.588 124 M N 0.704 120.374 119.600 0.117 0.000 2.279 124 M HA -0.147 4.333 4.480 0.001 0.000 0.264 124 M C 1.127 177.448 176.300 0.035 0.000 1.062 124 M CA 1.256 56.582 55.300 0.042 0.000 1.099 124 M CB -0.478 32.133 32.600 0.018 0.000 1.394 124 M HN 0.567 nan 8.290 nan 0.000 0.426 125 D N 0.582 121.016 120.400 0.056 0.000 2.378 125 D HA -0.124 4.516 4.640 0.001 0.000 0.222 125 D C 0.818 177.141 176.300 0.038 0.000 0.980 125 D CA 0.824 54.843 54.000 0.031 0.000 0.907 125 D CB 0.128 40.936 40.800 0.013 0.000 0.899 125 D HN 0.213 nan 8.370 nan 0.000 0.527 126 D N -0.509 119.923 120.400 0.053 0.000 2.339 126 D HA 0.060 4.700 4.640 0.001 0.000 0.217 126 D C -0.365 175.931 176.300 -0.006 0.000 1.050 126 D CA 0.168 54.186 54.000 0.030 0.000 0.856 126 D CB 1.030 41.847 40.800 0.028 0.000 0.922 126 D HN 0.044 nan 8.370 nan 0.000 0.518 127 V N 1.148 121.057 119.914 -0.009 0.000 2.525 127 V HA 0.325 4.446 4.120 0.001 0.000 0.299 127 V C -0.541 175.542 176.094 -0.018 0.000 1.034 127 V CA -0.947 61.337 62.300 -0.027 0.000 0.863 127 V CB 2.146 33.946 31.823 -0.037 0.000 0.999 127 V HN -0.107 nan 8.190 nan 0.000 0.423 128 N N 2.912 121.601 118.700 -0.018 0.000 2.258 128 N HA 0.783 5.524 4.740 0.001 0.000 0.299 128 N C -1.511 173.990 175.510 -0.015 0.000 1.047 128 N CA -0.324 52.718 53.050 -0.014 0.000 0.814 128 N CB 2.241 40.723 38.487 -0.007 0.000 1.413 128 N HN 0.399 nan 8.380 nan 0.000 0.478 129 V N 2.968 122.873 119.914 -0.015 0.000 2.709 129 V HA 0.601 4.722 4.120 0.001 0.000 0.308 129 V C -0.496 175.591 176.094 -0.012 0.000 1.062 129 V CA -0.729 61.563 62.300 -0.014 0.000 0.901 129 V CB 1.751 33.565 31.823 -0.015 0.000 1.003 129 V HN 0.795 nan 8.190 nan 0.000 0.425 130 K N 2.933 123.327 120.400 -0.010 0.000 2.469 130 K HA 0.984 5.304 4.320 0.001 0.000 0.268 130 K C -1.248 175.345 176.600 -0.011 0.000 1.027 130 K CA -0.909 55.372 56.287 -0.011 0.000 0.893 130 K CB 2.848 35.344 32.500 -0.007 0.000 1.460 130 K HN 0.834 nan 8.250 nan 0.000 0.449 131 A N 0.303 123.115 122.820 -0.014 0.000 2.475 131 A HA 0.675 4.995 4.320 0.001 0.000 0.301 131 A C -1.294 176.281 177.584 -0.015 0.000 1.059 131 A CA -0.622 51.405 52.037 -0.017 0.000 0.710 131 A CB 2.175 21.161 19.000 -0.024 0.000 1.288 131 A HN 0.705 nan 8.150 nan 0.000 0.408 132 T N 0.315 114.861 114.554 -0.013 0.000 2.916 132 T HA 0.677 5.027 4.350 0.001 0.000 0.305 132 T C 0.185 174.875 174.700 -0.017 0.000 1.119 132 T CA 0.338 62.431 62.100 -0.012 0.000 1.008 132 T CB 1.260 70.124 68.868 -0.006 0.000 1.129 132 T HN 1.511 nan 8.240 nan 0.000 0.480 133 T N 0.099 114.644 114.554 -0.016 0.000 2.810 133 T HA 0.453 4.804 4.350 0.001 0.000 0.277 133 T C 1.055 175.740 174.700 -0.025 0.000 0.973 133 T CA 0.190 62.279 62.100 -0.018 0.000 0.949 133 T CB 0.755 69.617 68.868 -0.011 0.000 1.075 133 T HN 0.748 nan 8.240 nan 0.000 0.537 134 T N -2.103 112.431 114.554 -0.033 0.000 3.266 134 T HA 0.283 4.633 4.350 0.001 0.000 0.278 134 T C -0.109 174.575 174.700 -0.026 0.000 1.010 134 T CA -0.574 61.502 62.100 -0.040 0.000 0.909 134 T CB -0.496 68.327 68.868 -0.075 0.000 1.122 134 T HN 0.736 nan 8.240 nan 0.000 0.536 135 E N 2.195 122.386 120.200 -0.015 0.000 2.320 135 E HA -0.184 4.167 4.350 0.001 0.000 0.234 135 E C 0.040 176.637 176.600 -0.004 0.000 1.183 135 E CA 0.499 56.895 56.400 -0.007 0.000 0.713 135 E CB -1.442 28.253 29.700 -0.008 0.000 1.226 135 E HN 0.611 nan 8.360 nan 0.000 0.382 136 K N -2.393 118.006 120.400 -0.000 0.000 3.193 136 K HA -0.215 4.105 4.320 0.001 0.000 0.294 136 K C 0.499 177.102 176.600 0.005 0.000 1.185 136 K CA 1.152 57.444 56.287 0.008 0.000 0.866 136 K CB -1.681 30.828 32.500 0.014 0.000 1.227 136 K HN 0.429 nan 8.250 nan 0.000 0.467 137 L N 0.209 121.426 121.223 -0.011 0.000 2.344 137 L HA 0.623 4.963 4.340 0.001 0.000 0.272 137 L C 1.231 178.078 176.870 -0.038 0.000 1.035 137 L CA 0.192 55.024 54.840 -0.013 0.000 0.807 137 L CB 1.685 43.736 42.059 -0.014 0.000 1.237 137 L HN 0.377 nan 8.230 nan 0.000 0.442 138 G N 1.200 109.990 108.800 -0.016 0.000 2.828 138 G HA2 -0.316 3.644 3.960 0.001 0.000 0.463 138 G HA3 -0.316 3.644 3.960 0.001 0.000 0.463 138 G C 0.072 174.970 174.900 -0.002 0.000 1.394 138 G CA 0.222 45.303 45.100 -0.031 0.000 0.862 138 G HN 0.863 nan 8.290 nan 0.000 0.540 139 F N -0.477 119.504 119.950 0.051 0.000 2.202 139 F HA -0.035 4.492 4.527 0.000 0.000 0.301 139 F C 2.636 178.479 175.800 0.072 0.000 1.082 139 F CA 2.387 60.422 58.000 0.058 0.000 1.313 139 F CB -1.189 37.839 39.000 0.046 0.000 1.024 139 F HN 0.799 nan 8.300 nan 0.000 0.495 140 T N -1.959 112.294 114.554 -0.501 0.000 2.812 140 T HA 0.055 4.405 4.350 0.001 0.000 0.264 140 T C 2.229 176.907 174.700 -0.037 0.000 1.042 140 T CA 0.922 62.880 62.100 -0.238 0.000 1.140 140 T CB -1.410 67.245 68.868 -0.356 0.000 0.870 140 T HN 0.405 nan 8.240 nan 0.000 0.445 141 G N 1.107 109.871 108.800 -0.060 0.000 2.443 141 G HA2 -0.088 3.872 3.960 0.001 0.000 0.219 141 G HA3 -0.088 3.872 3.960 0.001 0.000 0.219 141 G C 1.784 176.713 174.900 0.049 0.000 1.131 141 G CA -0.090 45.008 45.100 -0.002 0.000 0.775 141 G HN 0.481 nan 8.290 nan 0.000 0.547 142 R N -0.139 120.405 120.500 0.074 0.000 2.313 142 R HA 0.192 4.532 4.340 0.001 0.000 0.199 142 R C 1.659 178.049 176.300 0.151 0.000 0.958 142 R CA 0.455 56.616 56.100 0.103 0.000 1.047 142 R CB 0.114 30.480 30.300 0.110 0.000 0.955 142 R HN 0.359 nan 8.270 nan 0.000 0.481 143 G N 1.429 110.355 108.800 0.211 0.000 2.137 143 G HA2 -0.281 3.679 3.960 0.001 0.000 0.237 143 G HA3 -0.281 3.679 3.960 0.001 0.000 0.237 143 G C 0.441 175.630 174.900 0.483 0.000 1.002 143 G CA 0.351 45.645 45.100 0.325 0.000 0.702 143 G HN 0.461 nan 8.290 nan 0.000 0.515 144 E N -0.484 119.964 120.200 0.414 0.000 2.318 144 E HA 0.377 4.728 4.350 0.001 0.000 0.193 144 E C 1.461 178.261 176.600 0.334 0.000 0.998 144 E CA 0.616 57.250 56.400 0.390 0.000 0.859 144 E CB 0.502 30.380 29.700 0.296 0.000 0.812 144 E HN 0.877 nan 8.360 nan 0.000 0.492 145 G N 0.410 109.347 108.800 0.227 0.000 2.488 145 G HA2 0.558 4.518 3.960 0.001 0.000 0.301 145 G HA3 0.558 4.518 3.960 0.001 0.000 0.301 145 G C -1.709 173.060 174.900 -0.219 0.000 1.339 145 G CA -0.853 44.131 45.100 -0.194 0.000 0.803 145 G HN -0.013 nan 8.290 nan 0.000 0.482 146 I N 0.217 120.633 120.570 -0.256 0.000 2.686 146 I HA 0.679 4.850 4.170 0.001 0.000 0.295 146 I C 0.108 176.186 176.117 -0.066 0.000 1.114 146 I CA -0.933 60.268 61.300 -0.165 0.000 1.038 146 I CB 2.288 40.141 38.000 -0.243 0.000 1.238 146 I HN 0.836 nan 8.210 nan 0.000 0.420 147 A N 4.080 126.858 122.820 -0.070 0.000 2.430 147 A HA 0.869 5.190 4.320 0.001 0.000 0.300 147 A C -1.515 175.974 177.584 -0.158 0.000 1.124 147 A CA -0.506 51.451 52.037 -0.133 0.000 0.766 147 A CB 1.989 20.978 19.000 -0.019 0.000 1.328 147 A HN 0.778 nan 8.150 nan 0.000 0.424 148 C N 0.366 119.495 119.300 -0.285 0.000 2.891 148 C HA 0.685 5.146 4.460 0.001 0.000 0.342 148 C C -1.010 173.910 174.990 -0.117 0.000 1.126 148 C CA -0.371 58.557 59.018 -0.150 0.000 1.322 148 C CB 0.889 28.551 27.740 -0.130 0.000 1.763 148 C HN 0.926 nan 8.230 nan 0.000 0.491 149 E N 2.256 122.487 120.200 0.052 0.000 2.263 149 E HA 0.784 5.134 4.350 0.001 0.000 0.264 149 E C -0.754 175.852 176.600 0.010 0.000 0.923 149 E CA -0.606 55.859 56.400 0.108 0.000 0.802 149 E CB 2.214 32.063 29.700 0.249 0.000 1.228 149 E HN 0.878 nan 8.360 nan 0.000 0.417 150 A N 0.965 123.744 122.820 -0.067 0.000 2.549 150 A HA 0.636 4.956 4.320 0.001 0.000 0.297 150 A C -1.012 176.545 177.584 -0.044 0.000 1.061 150 A CA -0.725 51.283 52.037 -0.049 0.000 0.690 150 A CB 1.457 20.422 19.000 -0.059 0.000 1.287 150 A HN 0.374 nan 8.150 nan 0.000 0.402 151 V N -1.509 118.413 119.914 0.013 0.000 2.823 151 V HA 1.016 5.136 4.120 0.001 0.000 0.312 151 V C -0.088 176.017 176.094 0.017 0.000 1.072 151 V CA -0.298 62.028 62.300 0.043 0.000 0.937 151 V CB 1.176 33.049 31.823 0.083 0.000 1.013 151 V HN 2.211 nan 8.190 nan 0.000 0.430 152 A N 3.532 126.364 122.820 0.021 0.000 2.454 152 A HA 0.936 5.257 4.320 0.001 0.000 0.302 152 A C -1.575 176.021 177.584 0.021 0.000 1.079 152 A CA -0.702 51.340 52.037 0.009 0.000 0.731 152 A CB 1.885 20.884 19.000 -0.002 0.000 1.299 152 A HN 1.133 nan 8.150 nan 0.000 0.413 153 L N 1.741 122.979 121.223 0.024 0.000 2.349 153 L HA 0.615 4.955 4.340 0.001 0.000 0.278 153 L C -0.756 176.150 176.870 0.060 0.000 0.996 153 L CA -0.126 54.737 54.840 0.038 0.000 0.825 153 L CB 1.279 43.362 42.059 0.041 0.000 1.243 153 L HN 0.691 nan 8.230 nan 0.000 0.412 154 L N 4.712 125.976 121.223 0.068 0.000 2.352 154 L HA 0.584 4.924 4.340 0.001 0.000 0.269 154 L C -0.551 176.423 176.870 0.175 0.000 1.034 154 L CA -0.809 54.110 54.840 0.132 0.000 0.806 154 L CB 1.864 43.944 42.059 0.035 0.000 1.244 154 L HN 0.449 nan 8.230 nan 0.000 0.447 155 I N 1.228 121.934 120.570 0.227 0.000 2.441 155 I HA 0.463 4.633 4.170 0.001 0.000 0.295 155 I C 0.401 176.658 176.117 0.234 0.000 0.994 155 I CA -0.118 61.296 61.300 0.190 0.000 1.144 155 I CB 1.583 39.662 38.000 0.132 0.000 1.314 155 I HN 0.683 nan 8.210 nan 0.000 0.445 156 K N 0.000 120.496 120.400 0.161 0.000 2.780 156 K HA 0.000 4.320 4.320 0.001 0.000 0.191 156 K CA 0.000 56.292 56.287 0.009 0.000 0.838 156 K CB 0.000 32.528 32.500 0.047 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543