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 2isj_1_D DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 10 T N 1.916 116.475 114.554 0.008 0.000 2.787 10 T HA 0.747 5.096 4.350 -0.001 0.000 0.297 10 T C -0.663 174.046 174.700 0.016 0.000 1.221 10 T CA 0.326 62.433 62.100 0.011 0.000 1.006 10 T CB 1.655 70.530 68.868 0.011 0.000 1.328 10 T HN 0.792 nan 8.240 nan 0.000 0.509 11 A N 1.063 123.893 122.820 0.016 0.000 2.587 11 A HA 0.549 4.869 4.320 -0.001 0.000 0.235 11 A C 0.384 177.986 177.584 0.030 0.000 1.044 11 A CA 0.575 52.624 52.037 0.021 0.000 0.754 11 A CB -0.875 18.136 19.000 0.018 0.000 0.968 11 A HN 1.481 nan 8.150 nan 0.000 0.509 12 A N 1.923 124.765 122.820 0.037 0.000 2.566 12 A HA 0.814 5.133 4.320 -0.001 0.000 0.297 12 A C 0.087 177.708 177.584 0.061 0.000 1.059 12 A CA 0.154 52.225 52.037 0.057 0.000 0.691 12 A CB 1.124 20.158 19.000 0.056 0.000 1.282 12 A HN 2.163 nan 8.150 nan 0.000 0.401 13 G N -0.304 108.550 108.800 0.089 0.000 3.107 13 G HA2 0.826 4.785 3.960 -0.001 0.000 0.233 13 G HA3 0.826 4.785 3.960 -0.001 0.000 0.233 13 G C -0.193 174.782 174.900 0.126 0.000 1.168 13 G CA 0.211 45.361 45.100 0.084 0.000 0.801 13 G HN 1.848 nan 8.290 nan 0.000 0.605 14 A N -0.734 122.161 122.820 0.125 0.000 2.303 14 A HA 0.710 5.029 4.320 -0.001 0.000 0.317 14 A C -0.570 177.192 177.584 0.298 0.000 1.149 14 A CA -0.466 51.667 52.037 0.160 0.000 0.822 14 A CB 0.363 19.421 19.000 0.096 0.000 1.131 14 A HN 0.342 nan 8.150 nan 0.000 0.493 15 F N 1.160 121.125 119.950 0.023 0.000 2.535 15 F HA 0.239 4.765 4.527 -0.001 0.000 0.332 15 F C 1.766 177.582 175.800 0.028 0.000 1.208 15 F CA -0.146 57.868 58.000 0.023 0.000 1.330 15 F CB 0.424 39.439 39.000 0.025 0.000 1.167 15 F HN 0.702 nan 8.300 nan 0.000 0.597 16 S N -0.146 115.639 115.700 0.141 0.000 2.596 16 S HA 0.047 4.517 4.470 -0.001 0.000 0.260 16 S C 1.372 176.040 174.600 0.114 0.000 1.336 16 S CA -0.059 58.192 58.200 0.085 0.000 0.993 16 S CB 0.901 64.114 63.200 0.022 0.000 0.923 16 S HN 0.658 nan 8.310 nan 0.000 0.567 17 S N 0.500 116.248 115.700 0.079 0.000 2.383 17 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 17 S C 1.323 175.974 174.600 0.084 0.000 1.030 17 S CA 1.740 59.986 58.200 0.077 0.000 1.002 17 S CB -0.940 62.288 63.200 0.047 0.000 0.829 17 S HN 0.758 nan 8.310 nan 0.000 0.467 18 D N 0.829 121.268 120.400 0.066 0.000 2.103 18 D HA -0.047 4.592 4.640 -0.001 0.000 0.199 18 D C 2.069 178.423 176.300 0.089 0.000 0.978 18 D CA 1.078 55.115 54.000 0.062 0.000 0.829 18 D CB -0.428 40.393 40.800 0.034 0.000 0.981 18 D HN 0.618 nan 8.370 nan 0.000 0.464 19 E N 0.725 120.981 120.200 0.093 0.000 2.038 19 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 19 E C 2.189 178.950 176.600 0.268 0.000 1.000 19 E CA 0.782 57.264 56.400 0.137 0.000 0.803 19 E CB -0.080 29.642 29.700 0.037 0.000 0.750 19 E HN 0.112 nan 8.360 nan 0.000 0.448 20 R N 0.788 121.467 120.500 0.298 0.000 2.105 20 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 20 R C 2.187 178.668 176.300 0.301 0.000 1.135 20 R CA 1.368 57.641 56.100 0.289 0.000 0.967 20 R CB -0.188 30.270 30.300 0.263 0.000 0.861 20 R HN 0.168 nan 8.270 nan 0.000 0.442 21 A N 0.458 123.408 122.820 0.216 0.000 1.930 21 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 21 A C 2.328 180.013 177.584 0.168 0.000 1.175 21 A CA 1.418 53.564 52.037 0.182 0.000 0.627 21 A CB -0.659 18.402 19.000 0.101 0.000 0.815 21 A HN 0.532 nan 8.150 nan 0.000 0.443 22 A N -0.536 122.367 122.820 0.139 0.000 1.930 22 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 22 A C 2.193 179.837 177.584 0.099 0.000 1.175 22 A CA 1.671 53.772 52.037 0.107 0.000 0.627 22 A CB -0.785 18.270 19.000 0.092 0.000 0.815 22 A HN 0.352 nan 8.150 nan 0.000 0.443 23 V N -1.619 118.354 119.914 0.099 0.000 2.358 23 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 23 V C 2.310 178.364 176.094 -0.066 0.000 1.047 23 V CA 1.859 64.155 62.300 -0.007 0.000 1.035 23 V CB -1.026 30.736 31.823 -0.101 0.000 0.658 23 V HN 0.677 nan 8.190 nan 0.000 0.452 24 Y N -0.034 120.276 120.300 0.016 0.000 2.373 24 Y HA -0.129 4.420 4.550 -0.001 0.000 0.293 24 Y C 2.704 178.605 175.900 0.001 0.000 1.129 24 Y CA 1.613 59.712 58.100 -0.001 0.000 1.226 24 Y CB -0.185 38.273 38.460 -0.003 0.000 1.000 24 Y HN 0.077 nan 8.280 nan 0.000 0.549 25 R N 0.323 120.915 120.500 0.154 0.000 2.075 25 R HA -0.165 4.175 4.340 -0.001 0.000 0.232 25 R C 2.366 178.703 176.300 0.061 0.000 1.126 25 R CA 1.202 57.359 56.100 0.095 0.000 0.963 25 R CB -0.385 29.962 30.300 0.079 0.000 0.858 25 R HN 0.300 nan 8.270 nan 0.000 0.435 26 A N 1.144 123.992 122.820 0.047 0.000 1.877 26 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 26 A C 2.152 179.737 177.584 0.001 0.000 1.186 26 A CA 1.430 53.485 52.037 0.029 0.000 0.620 26 A CB -0.511 18.505 19.000 0.027 0.000 0.822 26 A HN 0.354 nan 8.150 nan 0.000 0.443 27 I N -0.578 119.983 120.570 -0.015 0.000 2.179 27 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 27 I C 2.421 178.522 176.117 -0.026 0.000 1.088 27 I CA 1.713 62.987 61.300 -0.044 0.000 1.357 27 I CB -0.431 37.534 38.000 -0.057 0.000 1.051 27 I HN 0.416 nan 8.210 nan 0.000 0.409 28 E N -0.099 120.116 120.200 0.025 0.000 2.285 28 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 28 E C 1.846 178.451 176.600 0.007 0.000 0.997 28 E CA 1.624 58.038 56.400 0.024 0.000 0.845 28 E CB 0.068 29.801 29.700 0.055 0.000 0.782 28 E HN 0.580 nan 8.360 nan 0.000 0.491 29 T N -1.047 113.515 114.554 0.012 0.000 3.023 29 T HA 0.088 4.437 4.350 -0.001 0.000 0.253 29 T C 0.708 175.419 174.700 0.018 0.000 1.038 29 T CA -0.601 61.511 62.100 0.020 0.000 0.962 29 T CB -0.053 68.836 68.868 0.035 0.000 1.018 29 T HN -0.034 nan 8.240 nan 0.000 0.521 30 R N 1.764 122.257 120.500 -0.012 0.000 2.590 30 R HA 0.520 4.859 4.340 -0.001 0.000 0.274 30 R C -0.094 176.183 176.300 -0.037 0.000 1.061 30 R CA -0.313 55.782 56.100 -0.008 0.000 1.081 30 R CB 0.288 30.541 30.300 -0.079 0.000 0.984 30 R HN 0.089 nan 8.270 nan 0.000 0.448 31 R N 1.312 121.868 120.500 0.094 0.000 2.867 31 R HA 0.230 4.569 4.340 -0.001 0.000 0.268 31 R C -1.142 175.378 176.300 0.367 0.000 1.014 31 R CA -1.154 55.021 56.100 0.124 0.000 0.946 31 R CB 1.703 32.079 30.300 0.127 0.000 1.208 31 R HN 0.847 nan 8.270 nan 0.000 0.477 32 D N 0.682 121.298 120.400 0.360 0.000 2.316 32 D HA 0.258 4.897 4.640 -0.001 0.000 0.245 32 D C -0.800 175.652 176.300 0.253 0.000 1.171 32 D CA -0.264 54.069 54.000 0.556 0.000 0.856 32 D CB 1.006 42.093 40.800 0.479 0.000 1.090 32 D HN 0.043 nan 8.370 nan 0.000 0.476 33 V N 5.112 125.144 119.914 0.198 0.000 2.472 33 V HA 0.433 4.552 4.120 -0.001 0.000 0.290 33 V C 0.792 176.845 176.094 -0.068 0.000 1.037 33 V CA -0.437 61.817 62.300 -0.077 0.000 0.908 33 V CB 1.575 33.158 31.823 -0.399 0.000 0.985 33 V HN 0.623 nan 8.190 nan 0.000 0.454 34 R N 1.565 121.998 120.500 -0.111 0.000 2.302 34 R HA 0.222 4.561 4.340 -0.001 0.000 0.187 34 R C 0.844 177.181 176.300 0.062 0.000 0.904 34 R CA 0.088 56.235 56.100 0.078 0.000 1.105 34 R CB 0.072 30.392 30.300 0.034 0.000 1.239 34 R HN 0.659 nan 8.270 nan 0.000 0.620 35 D N -0.254 120.111 120.400 -0.058 0.000 2.433 35 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 35 D C 0.202 176.466 176.300 -0.060 0.000 1.114 35 D CA 0.298 54.296 54.000 -0.003 0.000 0.837 35 D CB 0.586 41.402 40.800 0.028 0.000 0.984 35 D HN -0.004 nan 8.370 nan 0.000 0.505 36 E N -0.766 119.294 120.200 -0.233 0.000 2.463 36 E HA 0.162 4.511 4.350 -0.001 0.000 0.193 36 E C -0.335 176.179 176.600 -0.144 0.000 1.041 36 E CA -0.220 56.077 56.400 -0.173 0.000 0.879 36 E CB -0.115 29.489 29.700 -0.160 0.000 0.997 36 E HN 0.168 nan 8.360 nan 0.000 0.478 37 F N 1.427 121.404 119.950 0.045 0.000 2.590 37 F HA 0.012 4.538 4.527 -0.001 0.000 0.389 37 F C 0.898 176.728 175.800 0.050 0.000 1.049 37 F CA 0.002 58.027 58.000 0.043 0.000 1.199 37 F CB -0.061 38.951 39.000 0.019 0.000 1.058 37 F HN -0.082 nan 8.300 nan 0.000 0.556 38 L N 6.538 127.917 121.223 0.260 0.000 2.453 38 L HA 0.172 4.512 4.340 -0.001 0.000 0.261 38 L C -0.974 176.009 176.870 0.190 0.000 1.179 38 L CA -1.604 53.351 54.840 0.192 0.000 0.813 38 L CB 0.659 42.834 42.059 0.194 0.000 1.110 38 L HN 0.415 nan 8.230 nan 0.000 0.466 39 P HA -0.018 nan 4.420 nan 0.000 0.241 39 P C -0.152 177.213 177.300 0.109 0.000 1.191 39 P CA 0.372 63.530 63.100 0.097 0.000 0.771 39 P CB 0.311 32.048 31.700 0.061 0.000 0.929 40 E N 1.817 122.125 120.200 0.180 0.000 2.360 40 E HA 0.201 4.550 4.350 -0.001 0.000 0.269 40 E C -2.247 174.484 176.600 0.217 0.000 1.022 40 E CA -1.795 54.730 56.400 0.207 0.000 0.887 40 E CB -0.500 29.344 29.700 0.240 0.000 0.990 40 E HN 0.234 nan 8.360 nan 0.000 0.426 41 P HA 0.026 nan 4.420 nan 0.000 0.271 41 P C -0.885 176.463 177.300 0.080 0.000 1.218 41 P CA -0.405 62.724 63.100 0.048 0.000 0.780 41 P CB 0.521 32.238 31.700 0.029 0.000 0.901 42 L N 1.784 122.954 121.223 -0.088 0.000 2.417 42 L HA 0.201 4.541 4.340 -0.001 0.000 0.268 42 L C 1.020 177.890 176.870 -0.001 0.000 1.158 42 L CA 0.511 55.272 54.840 -0.131 0.000 0.819 42 L CB 0.024 41.900 42.059 -0.305 0.000 1.112 42 L HN 0.418 nan 8.230 nan 0.000 0.458 43 S N 0.866 116.611 115.700 0.075 0.000 2.585 43 S HA 0.126 4.596 4.470 -0.001 0.000 0.273 43 S C 0.988 175.586 174.600 -0.002 0.000 1.339 43 S CA -0.426 57.803 58.200 0.048 0.000 1.028 43 S CB 0.912 64.155 63.200 0.072 0.000 0.906 43 S HN 0.624 nan 8.310 nan 0.000 0.528 44 E N 1.264 121.458 120.200 -0.010 0.000 2.085 44 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 44 E C 1.679 178.261 176.600 -0.029 0.000 0.994 44 E CA 1.840 58.223 56.400 -0.028 0.000 0.801 44 E CB -0.332 29.355 29.700 -0.022 0.000 0.743 44 E HN 0.822 nan 8.360 nan 0.000 0.453 45 E N -0.157 120.036 120.200 -0.011 0.000 2.085 45 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 45 E C 1.891 178.482 176.600 -0.015 0.000 0.994 45 E CA 0.960 57.355 56.400 -0.009 0.000 0.801 45 E CB -0.403 29.300 29.700 0.005 0.000 0.743 45 E HN 0.246 nan 8.360 nan 0.000 0.453 46 L N 0.399 121.619 121.223 -0.005 0.000 2.093 46 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 46 L C 1.888 178.717 176.870 -0.068 0.000 1.085 46 L CA 1.506 56.338 54.840 -0.013 0.000 0.755 46 L CB -0.294 41.780 42.059 0.024 0.000 0.904 46 L HN 0.135 nan 8.230 nan 0.000 0.435 47 I N -0.289 120.227 120.570 -0.089 0.000 2.315 47 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 47 I C 2.575 178.607 176.117 -0.141 0.000 1.117 47 I CA 1.004 62.222 61.300 -0.136 0.000 1.404 47 I CB -0.657 37.261 38.000 -0.137 0.000 1.071 47 I HN 0.359 nan 8.210 nan 0.000 0.419 48 A N 1.008 123.768 122.820 -0.100 0.000 1.902 48 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 48 A C 2.421 179.949 177.584 -0.093 0.000 1.181 48 A CA 1.358 53.339 52.037 -0.094 0.000 0.623 48 A CB -0.507 18.460 19.000 -0.056 0.000 0.818 48 A HN 0.301 nan 8.150 nan 0.000 0.443 49 R N -0.501 119.957 120.500 -0.071 0.000 2.073 49 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 49 R C 2.128 178.376 176.300 -0.087 0.000 1.134 49 R CA 1.539 57.606 56.100 -0.056 0.000 0.952 49 R CB -0.639 29.642 30.300 -0.030 0.000 0.850 49 R HN 0.529 nan 8.270 nan 0.000 0.433 50 L N 0.712 121.861 121.223 -0.122 0.000 1.994 50 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 50 L C 2.548 179.265 176.870 -0.255 0.000 1.071 50 L CA 1.383 56.124 54.840 -0.164 0.000 0.745 50 L CB -0.660 41.286 42.059 -0.189 0.000 0.892 50 L HN 0.191 nan 8.230 nan 0.000 0.431 51 L N -0.210 120.808 121.223 -0.341 0.000 2.079 51 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 51 L C 2.716 179.392 176.870 -0.324 0.000 1.081 51 L CA 1.377 55.892 54.840 -0.542 0.000 0.752 51 L CB -1.232 40.505 42.059 -0.537 0.000 0.896 51 L HN 0.349 nan 8.230 nan 0.000 0.433 52 G N -0.293 108.411 108.800 -0.161 0.000 2.459 52 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 52 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 52 G C 1.791 176.687 174.900 -0.007 0.000 1.183 52 G CA 0.887 45.970 45.100 -0.028 0.000 0.776 52 G HN 0.469 nan 8.290 nan 0.000 0.552 53 A N 1.234 124.022 122.820 -0.054 0.000 1.917 53 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 53 A C 2.838 180.380 177.584 -0.069 0.000 1.182 53 A CA 2.609 54.623 52.037 -0.038 0.000 0.633 53 A CB -0.903 18.071 19.000 -0.043 0.000 0.819 53 A HN 0.926 nan 8.150 nan 0.000 0.448 54 A N -1.410 121.314 122.820 -0.160 0.000 1.933 54 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 54 A C 2.028 179.456 177.584 -0.261 0.000 1.175 54 A CA 2.084 53.975 52.037 -0.243 0.000 0.628 54 A CB -0.829 17.944 19.000 -0.379 0.000 0.814 54 A HN 0.702 nan 8.150 nan 0.000 0.444 55 H N -0.131 118.828 119.070 -0.185 0.000 2.521 55 H HA 0.054 4.609 4.556 -0.001 0.000 0.286 55 H C 1.603 177.055 175.328 0.206 0.000 1.034 55 H CA 1.453 57.548 56.048 0.079 0.000 1.278 55 H CB -0.024 29.852 29.762 0.192 0.000 1.386 55 H HN 0.559 nan 8.280 nan 0.000 0.567 56 Q N -0.300 119.553 119.800 0.089 0.000 2.320 56 Q HA 0.278 4.617 4.340 -0.001 0.000 0.201 56 Q C 0.419 176.482 176.000 0.105 0.000 0.910 56 Q CA 0.101 55.959 55.803 0.092 0.000 0.946 56 Q CB 0.696 29.479 28.738 0.076 0.000 1.062 56 Q HN 0.385 nan 8.270 nan 0.000 0.503 57 A N 2.994 125.852 122.820 0.063 0.000 2.346 57 A HA 0.333 4.652 4.320 -0.001 0.000 0.252 57 A C -2.013 175.745 177.584 0.289 0.000 1.089 57 A CA -0.962 51.129 52.037 0.090 0.000 0.797 57 A CB -0.202 18.755 19.000 -0.071 0.000 1.047 57 A HN 0.010 nan 8.150 nan 0.000 0.494 58 P HA 0.353 nan 4.420 nan 0.000 0.276 58 P C -0.707 176.833 177.300 0.400 0.000 1.252 58 P CA -0.098 63.171 63.100 0.282 0.000 0.802 58 P CB 1.267 33.073 31.700 0.177 0.000 1.035 59 S N -0.182 115.720 115.700 0.336 0.000 2.562 59 S HA 0.167 4.636 4.470 -0.001 0.000 0.274 59 S C -0.601 174.100 174.600 0.168 0.000 1.160 59 S CA -0.916 57.433 58.200 0.248 0.000 0.933 59 S CB 0.930 64.159 63.200 0.049 0.000 1.100 59 S HN 0.346 nan 8.310 nan 0.000 0.468 60 V N 4.212 124.202 119.914 0.126 0.000 2.625 60 V HA 0.380 4.500 4.120 -0.001 0.000 0.305 60 V C 1.605 177.743 176.094 0.075 0.000 1.055 60 V CA 2.286 64.643 62.300 0.095 0.000 1.209 60 V CB -0.222 31.646 31.823 0.075 0.000 0.877 60 V HN 2.421 nan 8.190 nan 0.000 0.489 61 G N 6.108 114.962 108.800 0.089 0.000 2.233 61 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.270 61 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.270 61 G C 0.424 175.423 174.900 0.164 0.000 1.011 61 G CA 0.479 45.634 45.100 0.091 0.000 0.762 61 G HN 2.086 nan 8.290 nan 0.000 0.511 62 F N -2.005 117.926 119.950 -0.032 0.000 3.079 62 F HA -0.291 4.235 4.527 -0.001 0.000 0.274 62 F C 1.620 177.352 175.800 -0.113 0.000 0.940 62 F CA 1.520 59.487 58.000 -0.055 0.000 0.932 62 F CB -1.384 37.596 39.000 -0.033 0.000 0.891 62 F HN 0.486 nan 8.300 nan 0.000 0.722 63 M N 0.414 119.945 119.600 -0.116 0.000 2.117 63 M HA -0.193 4.286 4.480 -0.001 0.000 0.262 63 M C 1.181 177.191 176.300 -0.483 0.000 1.065 63 M CA 2.636 57.787 55.300 -0.247 0.000 1.114 63 M CB -0.145 32.353 32.600 -0.170 0.000 1.361 63 M HN 0.441 nan 8.290 nan 0.000 0.408 64 Q N -0.344 119.028 119.800 -0.713 0.000 2.459 64 Q HA -0.163 4.176 4.340 -0.001 0.000 0.322 64 Q C -1.880 173.437 176.000 -1.138 0.000 1.427 64 Q CA 0.238 55.258 55.803 -1.305 0.000 0.861 64 Q CB -1.381 26.807 28.738 -0.916 0.000 1.137 64 Q HN 0.482 nan 8.270 nan 0.000 0.394 65 P HA -0.137 nan 4.420 nan 0.000 0.239 65 P C -0.143 176.982 177.300 -0.292 0.000 1.184 65 P CA 0.883 63.732 63.100 -0.419 0.000 0.760 65 P CB -0.121 31.451 31.700 -0.213 0.000 0.884 66 W N 1.074 122.286 121.300 -0.147 0.000 2.283 66 W HA 0.594 5.253 4.660 -0.001 0.000 0.341 66 W C -0.489 175.753 176.519 -0.463 0.000 1.206 66 W CA -0.879 56.266 57.345 -0.334 0.000 1.294 66 W CB -0.590 28.604 29.460 -0.444 0.000 1.154 66 W HN -0.255 nan 8.180 nan 0.000 0.613 67 N N 0.193 118.680 118.700 -0.355 0.000 2.416 67 N HA 0.637 5.376 4.740 -0.001 0.000 0.276 67 N C -2.029 173.104 175.510 -0.628 0.000 1.261 67 N CA -0.728 52.106 53.050 -0.359 0.000 0.790 67 N CB 1.816 40.212 38.487 -0.152 0.000 1.554 67 N HN 0.298 nan 8.380 nan 0.000 0.481 68 F N 0.393 120.329 119.950 -0.023 0.000 2.536 68 F HA 0.452 4.978 4.527 -0.001 0.000 0.322 68 F C -0.582 175.144 175.800 -0.123 0.000 1.144 68 F CA -0.874 57.065 58.000 -0.102 0.000 0.924 68 F CB 1.462 40.385 39.000 -0.127 0.000 1.181 68 F HN 0.020 nan 8.300 nan 0.000 0.438 69 V N 5.208 125.117 119.914 -0.009 0.000 2.294 69 V HA 0.320 4.439 4.120 -0.001 0.000 0.272 69 V C 0.043 176.049 176.094 -0.147 0.000 1.027 69 V CA -0.685 61.572 62.300 -0.072 0.000 0.823 69 V CB 0.946 32.717 31.823 -0.088 0.000 1.030 69 V HN 0.557 nan 8.190 nan 0.000 0.457 70 L N 5.345 126.499 121.223 -0.115 0.000 2.410 70 L HA 0.451 4.790 4.340 -0.001 0.000 0.273 70 L C -0.299 176.489 176.870 -0.137 0.000 1.152 70 L CA -0.182 54.566 54.840 -0.154 0.000 0.855 70 L CB 0.972 42.959 42.059 -0.120 0.000 1.129 70 L HN 0.321 nan 8.230 nan 0.000 0.463 71 V N 4.681 124.495 119.914 -0.166 0.000 2.483 71 V HA 0.388 4.508 4.120 -0.001 0.000 0.297 71 V C 0.391 176.449 176.094 -0.060 0.000 1.027 71 V CA -0.468 61.783 62.300 -0.082 0.000 0.855 71 V CB 1.554 33.355 31.823 -0.037 0.000 0.995 71 V HN 0.806 nan 8.190 nan 0.000 0.424 72 R N 1.912 122.392 120.500 -0.033 0.000 2.507 72 R HA 0.267 4.606 4.340 -0.001 0.000 0.230 72 R C 0.253 176.548 176.300 -0.009 0.000 0.897 72 R CA -0.401 55.680 56.100 -0.033 0.000 1.006 72 R CB 0.680 30.954 30.300 -0.044 0.000 1.341 72 R HN 0.600 nan 8.270 nan 0.000 0.604 73 Q N 1.851 121.654 119.800 0.006 0.000 2.311 73 Q HA -0.003 4.336 4.340 -0.001 0.000 0.272 73 Q C 0.095 176.109 176.000 0.023 0.000 1.012 73 Q CA -0.076 55.735 55.803 0.013 0.000 0.891 73 Q CB 0.912 29.660 28.738 0.016 0.000 1.201 73 Q HN 0.074 nan 8.270 nan 0.000 0.391 74 D N 2.294 122.701 120.400 0.013 0.000 2.149 74 D HA -0.225 4.415 4.640 -0.001 0.000 0.198 74 D C 1.382 177.698 176.300 0.027 0.000 0.990 74 D CA 1.284 55.291 54.000 0.012 0.000 0.839 74 D CB 0.200 40.999 40.800 -0.002 0.000 0.948 74 D HN 0.698 nan 8.370 nan 0.000 0.460 75 E N 0.170 120.386 120.200 0.028 0.000 2.077 75 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 75 E C 1.677 178.307 176.600 0.050 0.000 0.989 75 E CA 1.401 57.822 56.400 0.035 0.000 0.800 75 E CB 0.181 29.897 29.700 0.027 0.000 0.746 75 E HN 0.126 nan 8.360 nan 0.000 0.452 76 T N 0.529 115.117 114.554 0.056 0.000 2.737 76 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 76 T C 1.817 176.576 174.700 0.097 0.000 1.038 76 T CA 1.134 63.281 62.100 0.077 0.000 1.144 76 T CB -0.203 68.724 68.868 0.098 0.000 0.866 76 T HN 0.184 nan 8.240 nan 0.000 0.434 77 R N 0.701 121.267 120.500 0.110 0.000 2.152 77 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 77 R C 2.517 178.899 176.300 0.137 0.000 1.117 77 R CA 1.186 57.363 56.100 0.127 0.000 0.981 77 R CB -0.183 30.176 30.300 0.099 0.000 0.870 77 R HN 0.333 nan 8.270 nan 0.000 0.451 78 E N 1.434 121.703 120.200 0.115 0.000 2.047 78 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 78 E C 1.511 178.229 176.600 0.196 0.000 0.987 78 E CA 1.604 58.102 56.400 0.163 0.000 0.799 78 E CB 0.096 29.857 29.700 0.101 0.000 0.752 78 E HN 0.155 nan 8.360 nan 0.000 0.449 79 K N -0.312 120.152 120.400 0.106 0.000 2.026 79 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 79 K C 2.171 178.782 176.600 0.018 0.000 1.048 79 K CA 1.494 57.816 56.287 0.059 0.000 0.929 79 K CB -0.227 32.286 32.500 0.023 0.000 0.713 79 K HN 0.030 nan 8.250 nan 0.000 0.439 80 V N 0.190 120.080 119.914 -0.041 0.000 2.343 80 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 80 V C 1.930 178.048 176.094 0.040 0.000 1.051 80 V CA 1.655 63.819 62.300 -0.227 0.000 1.036 80 V CB -0.536 30.936 31.823 -0.585 0.000 0.654 80 V HN 0.476 nan 8.190 nan 0.000 0.451 81 W N 0.869 122.171 121.300 0.004 0.000 2.358 81 W HA -0.209 4.451 4.660 -0.001 0.000 0.303 81 W C 2.508 179.146 176.519 0.198 0.000 1.208 81 W CA 1.941 59.355 57.345 0.116 0.000 1.274 81 W CB -0.247 29.249 29.460 0.060 0.000 1.138 81 W HN 0.231 nan 8.180 nan 0.000 0.515 82 Q N -0.401 119.422 119.800 0.038 0.000 2.119 82 Q HA -0.145 4.194 4.340 -0.001 0.000 0.201 82 Q C 2.407 178.315 176.000 -0.154 0.000 0.972 82 Q CA 1.676 57.379 55.803 -0.167 0.000 0.847 82 Q CB -0.575 28.178 28.738 0.025 0.000 0.903 82 Q HN 0.348 nan 8.270 nan 0.000 0.433 83 A N 0.369 123.175 122.820 -0.024 0.000 1.933 83 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 83 A C 1.809 179.461 177.584 0.114 0.000 1.175 83 A CA 1.070 53.130 52.037 0.040 0.000 0.628 83 A CB -0.673 18.345 19.000 0.030 0.000 0.814 83 A HN 0.502 nan 8.150 nan 0.000 0.444 84 F N 0.436 120.392 119.950 0.009 0.000 2.113 84 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 84 F C 2.420 178.034 175.800 -0.310 0.000 1.103 84 F CA 1.990 59.884 58.000 -0.177 0.000 1.248 84 F CB -0.235 38.596 39.000 -0.282 0.000 0.999 84 F HN 0.173 nan 8.300 nan 0.000 0.475 85 Q N 0.809 120.229 119.800 -0.633 0.000 2.096 85 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 85 Q C 2.384 178.104 176.000 -0.467 0.000 0.982 85 Q CA 1.811 57.215 55.803 -0.665 0.000 0.850 85 Q CB -0.519 27.803 28.738 -0.693 0.000 0.901 85 Q HN 0.523 nan 8.270 nan 0.000 0.422 86 R N 0.165 120.471 120.500 -0.323 0.000 2.083 86 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 86 R C 2.289 178.485 176.300 -0.173 0.000 1.137 86 R CA 1.386 57.369 56.100 -0.195 0.000 0.951 86 R CB -0.463 29.760 30.300 -0.128 0.000 0.851 86 R HN 0.226 nan 8.270 nan 0.000 0.434 87 A N 1.220 123.929 122.820 -0.184 0.000 1.898 87 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 87 A C 1.917 179.342 177.584 -0.266 0.000 1.181 87 A CA 1.731 53.691 52.037 -0.127 0.000 0.620 87 A CB -0.596 18.345 19.000 -0.098 0.000 0.819 87 A HN 0.297 nan 8.150 nan 0.000 0.442 88 N N 0.222 118.592 118.700 -0.549 0.000 2.188 88 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 88 N C 1.166 176.570 175.510 -0.177 0.000 1.018 88 N CA 1.583 54.349 53.050 -0.474 0.000 0.858 88 N CB -0.219 37.674 38.487 -0.991 0.000 0.989 88 N HN 0.412 nan 8.380 nan 0.000 0.426 89 D N 0.338 120.623 120.400 -0.192 0.000 2.123 89 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 89 D C 1.557 177.822 176.300 -0.058 0.000 0.992 89 D CA 1.192 55.140 54.000 -0.086 0.000 0.833 89 D CB -0.359 40.387 40.800 -0.091 0.000 0.954 89 D HN 0.723 nan 8.370 nan 0.000 0.455 90 E N 0.683 120.839 120.200 -0.072 0.000 2.358 90 E HA 0.057 4.406 4.350 -0.001 0.000 0.195 90 E C 1.864 178.414 176.600 -0.084 0.000 1.010 90 E CA 0.752 57.117 56.400 -0.058 0.000 0.856 90 E CB 0.011 29.695 29.700 -0.027 0.000 0.795 90 E HN 0.149 nan 8.360 nan 0.000 0.504 91 A N 1.719 124.485 122.820 -0.092 0.000 1.930 91 A HA 0.224 4.543 4.320 -0.001 0.000 0.215 91 A C 2.465 179.904 177.584 -0.241 0.000 1.176 91 A CA 1.087 53.045 52.037 -0.131 0.000 0.632 91 A CB -0.491 18.491 19.000 -0.029 0.000 0.819 91 A HN 0.366 nan 8.150 nan 0.000 0.445 92 A N -0.290 122.433 122.820 -0.162 0.000 1.933 92 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 92 A C 1.862 179.428 177.584 -0.030 0.000 1.175 92 A CA 1.971 53.922 52.037 -0.143 0.000 0.628 92 A CB -0.375 18.710 19.000 0.141 0.000 0.814 92 A HN 0.411 nan 8.150 nan 0.000 0.444 93 E N -0.688 119.487 120.200 -0.043 0.000 2.516 93 E HA 0.075 4.424 4.350 -0.001 0.000 0.199 93 E C 1.575 178.124 176.600 -0.086 0.000 1.069 93 E CA 0.441 56.821 56.400 -0.034 0.000 0.876 93 E CB -0.358 29.323 29.700 -0.033 0.000 0.843 93 E HN 0.643 nan 8.360 nan 0.000 0.530 94 M N -0.611 118.881 119.600 -0.181 0.000 2.561 94 M HA 0.124 4.603 4.480 -0.001 0.000 0.238 94 M C -0.418 175.591 176.300 -0.485 0.000 1.131 94 M CA 0.194 55.295 55.300 -0.331 0.000 1.046 94 M CB 0.331 32.665 32.600 -0.442 0.000 1.532 94 M HN -0.055 nan 8.290 nan 0.000 0.497 95 F N -1.607 118.268 119.950 -0.125 0.000 2.572 95 F HA 0.575 5.101 4.527 -0.001 0.000 0.342 95 F C 0.440 176.219 175.800 -0.034 0.000 1.064 95 F CA -0.742 57.215 58.000 -0.072 0.000 1.008 95 F CB 1.559 40.514 39.000 -0.075 0.000 1.303 95 F HN -0.323 nan 8.300 nan 0.000 0.492 96 S N -1.280 114.563 115.700 0.239 0.000 2.705 96 S HA 0.644 5.114 4.470 -0.001 0.000 0.280 96 S C 0.021 174.686 174.600 0.108 0.000 1.174 96 S CA -0.102 58.172 58.200 0.124 0.000 0.823 96 S CB 1.013 64.254 63.200 0.068 0.000 1.162 96 S HN 1.314 nan 8.310 nan 0.000 0.487 97 G N 2.025 110.867 108.800 0.070 0.000 2.632 97 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.322 97 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.322 97 G C 0.695 175.631 174.900 0.059 0.000 1.326 97 G CA 0.985 46.117 45.100 0.053 0.000 0.986 97 G HN 0.722 nan 8.290 nan 0.000 0.541 98 E N 0.242 120.467 120.200 0.041 0.000 2.110 98 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 98 E C 2.900 179.530 176.600 0.051 0.000 0.988 98 E CA 1.200 57.623 56.400 0.039 0.000 0.804 98 E CB -0.182 29.528 29.700 0.017 0.000 0.745 98 E HN 0.416 nan 8.360 nan 0.000 0.458 99 R N 0.460 120.978 120.500 0.029 0.000 2.103 99 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 99 R C 2.310 178.671 176.300 0.102 0.000 1.142 99 R CA 1.424 57.522 56.100 -0.003 0.000 0.960 99 R CB -0.774 29.502 30.300 -0.041 0.000 0.858 99 R HN 0.424 nan 8.270 nan 0.000 0.439 100 Q N 0.146 120.033 119.800 0.146 0.000 2.079 100 Q HA -0.064 4.275 4.340 -0.001 0.000 0.200 100 Q C 1.976 178.092 176.000 0.194 0.000 0.974 100 Q CA 1.490 57.410 55.803 0.194 0.000 0.840 100 Q CB -0.074 28.773 28.738 0.181 0.000 0.898 100 Q HN 0.276 nan 8.270 nan 0.000 0.430 101 A N 1.631 124.534 122.820 0.139 0.000 1.873 101 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 101 A C 2.096 179.758 177.584 0.129 0.000 1.193 101 A CA 1.959 54.066 52.037 0.116 0.000 0.629 101 A CB -0.708 18.341 19.000 0.082 0.000 0.826 101 A HN 0.444 nan 8.150 nan 0.000 0.447 102 K N -1.952 118.539 120.400 0.152 0.000 2.026 102 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 102 K C 1.960 178.661 176.600 0.168 0.000 1.048 102 K CA 1.679 58.069 56.287 0.172 0.000 0.929 102 K CB -0.408 32.228 32.500 0.226 0.000 0.713 102 K HN 0.531 nan 8.250 nan 0.000 0.439 103 Y N 1.356 121.720 120.300 0.106 0.000 2.151 103 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 103 Y C 2.024 177.869 175.900 -0.093 0.000 1.166 103 Y CA 1.773 59.795 58.100 -0.130 0.000 1.163 103 Y CB 0.014 38.360 38.460 -0.189 0.000 0.974 103 Y HN 0.012 nan 8.280 nan 0.000 0.511 104 R N -0.263 120.320 120.500 0.139 0.000 2.280 104 R HA -0.076 4.264 4.340 -0.001 0.000 0.207 104 R C 2.213 178.515 176.300 0.004 0.000 1.043 104 R CA 1.037 57.188 56.100 0.085 0.000 1.006 104 R CB -0.163 30.220 30.300 0.139 0.000 0.885 104 R HN 0.506 nan 8.270 nan 0.000 0.467 105 S N -0.482 115.207 115.700 -0.017 0.000 2.486 105 S HA 0.107 4.576 4.470 -0.001 0.000 0.220 105 S C 0.895 175.457 174.600 -0.064 0.000 1.011 105 S CA -0.219 57.972 58.200 -0.014 0.000 0.921 105 S CB 0.044 63.253 63.200 0.016 0.000 0.785 105 S HN 0.057 nan 8.310 nan 0.000 0.517 106 L N 1.983 123.109 121.223 -0.163 0.000 2.461 106 L HA 0.308 4.647 4.340 -0.001 0.000 0.272 106 L C 0.494 177.260 176.870 -0.173 0.000 1.197 106 L CA -0.097 54.610 54.840 -0.221 0.000 0.836 106 L CB 0.397 42.199 42.059 -0.429 0.000 1.105 106 L HN 0.153 nan 8.230 nan 0.000 0.477 107 K N 2.768 123.092 120.400 -0.127 0.000 2.240 107 K HA 0.369 4.689 4.320 -0.001 0.000 0.271 107 K C 0.058 176.589 176.600 -0.114 0.000 1.018 107 K CA -0.442 55.801 56.287 -0.074 0.000 0.874 107 K CB 0.858 33.342 32.500 -0.026 0.000 1.098 107 K HN 0.567 nan 8.250 nan 0.000 0.458 108 L N 3.533 124.688 121.223 -0.113 0.000 2.769 108 L HA 0.174 4.513 4.340 -0.001 0.000 0.240 108 L C -0.675 176.071 176.870 -0.206 0.000 1.163 108 L CA -0.316 54.448 54.840 -0.127 0.000 0.962 108 L CB 0.008 42.053 42.059 -0.024 0.000 1.258 108 L HN 0.636 nan 8.230 nan 0.000 0.513 109 E N -1.621 118.441 120.200 -0.229 0.000 2.389 109 E HA 0.420 4.769 4.350 -0.001 0.000 0.281 109 E C -0.379 176.199 176.600 -0.036 0.000 1.111 109 E CA -0.451 55.828 56.400 -0.202 0.000 0.869 109 E CB 0.388 29.731 29.700 -0.596 0.000 1.259 109 E HN -0.076 nan 8.360 nan 0.000 0.434 110 G N 0.871 109.739 108.800 0.113 0.000 4.432 110 G HA2 0.309 4.268 3.960 -0.001 0.000 0.294 110 G HA3 0.309 4.268 3.960 -0.001 0.000 0.294 110 G C 0.543 175.464 174.900 0.034 0.000 1.141 110 G CA -0.306 44.901 45.100 0.179 0.000 0.895 110 G HN 0.494 nan 8.290 nan 0.000 0.548 111 I N -0.032 120.566 120.570 0.047 0.000 2.145 111 I HA -0.288 3.881 4.170 -0.001 0.000 0.244 111 I C 2.815 178.957 176.117 0.042 0.000 1.075 111 I CA 1.329 62.690 61.300 0.101 0.000 1.332 111 I CB 0.022 38.120 38.000 0.164 0.000 1.033 111 I HN 0.176 nan 8.210 nan 0.000 0.410 112 R N -0.009 120.470 120.500 -0.035 0.000 2.240 112 R HA -0.031 4.308 4.340 -0.001 0.000 0.203 112 R C 2.174 178.424 176.300 -0.083 0.000 1.011 112 R CA 0.487 56.524 56.100 -0.105 0.000 1.007 112 R CB -0.013 30.109 30.300 -0.298 0.000 0.911 112 R HN 0.329 nan 8.270 nan 0.000 0.468 113 K N 0.913 121.283 120.400 -0.049 0.000 2.128 113 K HA 0.144 4.463 4.320 -0.001 0.000 0.202 113 K C 0.413 176.992 176.600 -0.034 0.000 1.050 113 K CA 0.333 56.622 56.287 0.004 0.000 0.966 113 K CB 0.275 32.843 32.500 0.113 0.000 0.759 113 K HN 0.041 nan 8.250 nan 0.000 0.454 114 A N 2.812 125.510 122.820 -0.203 0.000 2.522 114 A HA 0.072 4.392 4.320 -0.001 0.000 0.256 114 A C -1.738 175.706 177.584 -0.233 0.000 1.086 114 A CA -0.996 50.766 52.037 -0.458 0.000 0.763 114 A CB 0.032 18.476 19.000 -0.927 0.000 1.024 114 A HN 0.207 nan 8.150 nan 0.000 0.502 115 P HA -0.015 nan 4.420 nan 0.000 0.225 115 P C -0.007 177.209 177.300 -0.139 0.000 1.148 115 P CA 0.812 63.848 63.100 -0.107 0.000 0.779 115 P CB 0.062 31.726 31.700 -0.061 0.000 0.780 116 L N -1.468 119.627 121.223 -0.213 0.000 2.445 116 L HA 0.602 4.941 4.340 -0.001 0.000 0.262 116 L C -1.081 175.630 176.870 -0.266 0.000 0.974 116 L CA -0.647 54.063 54.840 -0.217 0.000 0.822 116 L CB 2.471 44.389 42.059 -0.235 0.000 1.339 116 L HN -0.387 nan 8.230 nan 0.000 0.409 117 S N 4.044 119.591 115.700 -0.254 0.000 2.548 117 S HA 0.810 5.279 4.470 -0.001 0.000 0.286 117 S C -1.125 173.146 174.600 -0.549 0.000 1.098 117 S CA -0.443 57.530 58.200 -0.378 0.000 0.930 117 S CB 1.471 64.570 63.200 -0.168 0.000 1.070 117 S HN 0.496 nan 8.310 nan 0.000 0.480 118 I N 1.780 121.908 120.570 -0.737 0.000 2.500 118 I HA 0.323 4.492 4.170 -0.001 0.000 0.286 118 I C -0.685 174.970 176.117 -0.770 0.000 1.063 118 I CA -0.508 60.421 61.300 -0.619 0.000 1.062 118 I CB 1.675 39.441 38.000 -0.391 0.000 1.223 118 I HN 0.561 nan 8.210 nan 0.000 0.435 119 C N 8.196 127.083 119.300 -0.688 0.000 2.227 119 C HA 0.482 4.941 4.460 -0.001 0.000 0.333 119 C C 0.385 175.241 174.990 -0.224 0.000 1.145 119 C CA -0.330 58.401 59.018 -0.480 0.000 1.643 119 C CB -0.735 26.807 27.740 -0.330 0.000 2.185 119 C HN 0.514 nan 8.230 nan 0.000 0.497 120 V N 7.513 127.309 119.914 -0.197 0.000 2.455 120 V HA 0.455 4.574 4.120 -0.001 0.000 0.273 120 V C 0.873 176.892 176.094 -0.126 0.000 1.045 120 V CA 0.154 62.364 62.300 -0.149 0.000 0.976 120 V CB 1.079 32.819 31.823 -0.138 0.000 0.993 120 V HN 0.954 nan 8.190 nan 0.000 0.475 121 T N 1.500 115.966 114.554 -0.146 0.000 2.926 121 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 121 T C -0.630 174.045 174.700 -0.041 0.000 1.054 121 T CA -0.801 61.257 62.100 -0.069 0.000 1.015 121 T CB 1.859 70.686 68.868 -0.067 0.000 1.167 121 T HN 0.723 nan 8.240 nan 0.000 0.526 122 C N 2.309 121.608 119.300 -0.000 0.000 2.364 122 C HA 0.586 5.045 4.460 -0.001 0.000 0.324 122 C C -0.651 174.341 174.990 0.003 0.000 1.234 122 C CA -0.625 58.402 59.018 0.014 0.000 1.417 122 C CB 0.059 27.834 27.740 0.058 0.000 2.101 122 C HN 0.995 nan 8.230 nan 0.000 0.466 123 D N 4.532 124.924 120.400 -0.013 0.000 2.393 123 D HA 0.222 4.861 4.640 -0.001 0.000 0.232 123 D C 1.240 177.551 176.300 0.019 0.000 1.192 123 D CA -0.196 53.826 54.000 0.037 0.000 0.882 123 D CB 0.812 41.622 40.800 0.017 0.000 1.038 123 D HN 0.581 nan 8.370 nan 0.000 0.499 124 R N 1.894 122.423 120.500 0.049 0.000 2.193 124 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 124 R C 1.633 177.927 176.300 -0.011 0.000 1.110 124 R CA 0.946 57.055 56.100 0.015 0.000 0.988 124 R CB -1.054 29.262 30.300 0.027 0.000 0.871 124 R HN 0.507 nan 8.270 nan 0.000 0.458 125 T N -2.666 111.879 114.554 -0.016 0.000 3.086 125 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 125 T C 0.948 175.592 174.700 -0.094 0.000 1.074 125 T CA -0.405 61.650 62.100 -0.076 0.000 0.988 125 T CB 0.350 69.126 68.868 -0.153 0.000 0.988 125 T HN 0.017 nan 8.240 nan 0.000 0.530 126 R N 0.589 121.035 120.500 -0.089 0.000 2.594 126 R HA 0.438 4.778 4.340 -0.001 0.000 0.272 126 R C 1.313 177.549 176.300 -0.106 0.000 1.074 126 R CA 1.262 57.295 56.100 -0.111 0.000 1.105 126 R CB -0.146 30.070 30.300 -0.140 0.000 1.008 126 R HN 0.416 nan 8.270 nan 0.000 0.472 127 G N 1.277 110.015 108.800 -0.104 0.000 2.176 127 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.232 127 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.232 127 G C 0.458 175.322 174.900 -0.060 0.000 0.986 127 G CA -0.236 44.814 45.100 -0.084 0.000 0.643 127 G HN 1.430 nan 8.290 nan 0.000 0.522 128 G N -1.103 107.659 108.800 -0.063 0.000 2.582 128 G HA2 0.372 4.331 3.960 -0.001 0.000 0.222 128 G HA3 0.372 4.331 3.960 -0.001 0.000 0.222 128 G C 0.948 175.819 174.900 -0.049 0.000 1.311 128 G CA 1.209 46.278 45.100 -0.052 0.000 0.915 128 G HN 1.841 nan 8.290 nan 0.000 0.528 129 A N -1.284 121.512 122.820 -0.040 0.000 2.067 129 A HA 0.554 4.873 4.320 -0.001 0.000 0.217 129 A C 1.038 178.602 177.584 -0.033 0.000 1.156 129 A CA 2.234 54.248 52.037 -0.037 0.000 0.683 129 A CB -0.005 18.975 19.000 -0.033 0.000 0.808 129 A HN 1.782 nan 8.150 nan 0.000 0.455 130 V N -0.275 119.623 119.914 -0.027 0.000 2.638 130 V HA 0.507 4.627 4.120 -0.001 0.000 0.306 130 V C -0.889 175.196 176.094 -0.015 0.000 1.052 130 V CA -0.653 61.635 62.300 -0.020 0.000 0.885 130 V CB 1.616 33.431 31.823 -0.013 0.000 0.999 130 V HN 0.126 nan 8.190 nan 0.000 0.424 131 V N 6.715 126.622 119.914 -0.011 0.000 2.444 131 V HA 0.554 4.673 4.120 -0.001 0.000 0.294 131 V C -0.099 176.005 176.094 0.017 0.000 1.022 131 V CA -0.655 61.642 62.300 -0.005 0.000 0.850 131 V CB 1.492 33.303 31.823 -0.020 0.000 0.992 131 V HN 0.891 nan 8.190 nan 0.000 0.426 132 L N 7.519 128.757 121.223 0.026 0.000 2.628 132 L HA 0.236 4.575 4.340 -0.001 0.000 0.292 132 L C 1.517 178.416 176.870 0.047 0.000 1.250 132 L CA 1.743 56.607 54.840 0.040 0.000 0.892 132 L CB 0.347 42.431 42.059 0.041 0.000 1.138 132 L HN 1.275 nan 8.230 nan 0.000 0.502 133 G N 3.792 112.627 108.800 0.059 0.000 2.228 133 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.270 133 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.270 133 G C 0.998 175.940 174.900 0.069 0.000 0.976 133 G CA 0.776 45.914 45.100 0.063 0.000 0.636 133 G HN 0.755 nan 8.290 nan 0.000 0.542 134 R N 0.604 121.138 120.500 0.056 0.000 2.652 134 R HA 0.283 4.622 4.340 -0.001 0.000 0.372 134 R C 2.072 178.389 176.300 0.029 0.000 1.104 134 R CA 0.904 57.023 56.100 0.031 0.000 1.072 134 R CB -0.054 30.246 30.300 -0.001 0.000 1.367 134 R HN 0.452 nan 8.270 nan 0.000 0.577 135 T N -3.662 110.943 114.554 0.085 0.000 3.051 135 T HA 0.057 4.406 4.350 -0.001 0.000 0.255 135 T C 0.991 175.611 174.700 -0.132 0.000 1.085 135 T CA 0.676 62.787 62.100 0.018 0.000 1.109 135 T CB 0.021 68.943 68.868 0.090 0.000 0.921 135 T HN 0.289 nan 8.240 nan 0.000 0.488 136 H N 0.103 119.170 119.070 -0.005 0.000 3.058 136 H HA 0.446 5.001 4.556 -0.001 0.000 0.258 136 H C 0.174 175.498 175.328 -0.007 0.000 1.015 136 H CA -0.323 55.723 56.048 -0.003 0.000 1.210 136 H CB 0.579 30.344 29.762 0.006 0.000 1.481 136 H HN 0.215 nan 8.280 nan 0.000 0.492 137 N N 1.028 119.777 118.700 0.081 0.000 2.577 137 N HA 0.084 4.824 4.740 -0.001 0.000 0.275 137 N C -2.280 173.204 175.510 -0.043 0.000 1.091 137 N CA -1.717 51.342 53.050 0.016 0.000 0.843 137 N CB 1.906 40.409 38.487 0.026 0.000 1.295 137 N HN -0.012 nan 8.380 nan 0.000 0.530 138 P HA -0.105 nan 4.420 nan 0.000 0.225 138 P C 0.514 177.737 177.300 -0.128 0.000 1.148 138 P CA 1.037 64.093 63.100 -0.073 0.000 0.779 138 P CB 0.620 32.288 31.700 -0.054 0.000 0.780 139 Q N -1.553 118.114 119.800 -0.221 0.000 2.432 139 Q HA 0.049 4.388 4.340 -0.001 0.000 0.205 139 Q C 1.900 177.527 176.000 -0.622 0.000 0.945 139 Q CA 0.461 56.013 55.803 -0.419 0.000 0.924 139 Q CB -0.383 28.024 28.738 -0.551 0.000 1.016 139 Q HN 0.086 nan 8.270 nan 0.000 0.503 140 M N 1.777 121.143 119.600 -0.390 0.000 2.195 140 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 140 M C 1.476 177.745 176.300 -0.051 0.000 1.066 140 M CA 1.538 56.722 55.300 -0.193 0.000 1.089 140 M CB -0.629 31.949 32.600 -0.036 0.000 1.377 140 M HN 0.313 nan 8.290 nan 0.000 0.411 141 D N -1.012 119.352 120.400 -0.060 0.000 2.183 141 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 141 D C 2.068 178.408 176.300 0.068 0.000 0.969 141 D CA 1.015 55.016 54.000 0.002 0.000 0.842 141 D CB -0.775 40.007 40.800 -0.030 0.000 0.957 141 D HN 0.379 nan 8.370 nan 0.000 0.484 142 L N -0.619 120.628 121.223 0.040 0.000 2.072 142 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 142 L C 2.649 179.717 176.870 0.330 0.000 1.079 142 L CA 0.758 55.690 54.840 0.154 0.000 0.752 142 L CB -0.525 41.609 42.059 0.125 0.000 0.906 142 L HN -0.057 nan 8.230 nan 0.000 0.436 143 Y N 0.353 120.744 120.300 0.151 0.000 2.128 143 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 143 Y C 2.999 179.019 175.900 0.200 0.000 1.154 143 Y CA 0.818 59.018 58.100 0.166 0.000 1.149 143 Y CB -1.284 37.256 38.460 0.135 0.000 0.976 143 Y HN 0.146 nan 8.280 nan 0.000 0.505 144 S N -0.470 115.454 115.700 0.373 0.000 2.374 144 S HA -0.204 4.265 4.470 -0.001 0.000 0.227 144 S C 2.056 176.949 174.600 0.489 0.000 1.037 144 S CA 1.930 60.365 58.200 0.393 0.000 1.024 144 S CB -0.733 62.666 63.200 0.331 0.000 0.861 144 S HN 0.537 nan 8.310 nan 0.000 0.456 145 T N 2.029 116.852 114.554 0.449 0.000 2.788 145 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 145 T C 1.913 176.761 174.700 0.247 0.000 1.044 145 T CA 1.103 63.455 62.100 0.420 0.000 1.139 145 T CB -0.434 68.613 68.868 0.299 0.000 0.867 145 T HN 0.218 nan 8.240 nan 0.000 0.454 146 V N 0.921 121.010 119.914 0.290 0.000 2.407 146 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 146 V C 2.822 179.054 176.094 0.230 0.000 1.055 146 V CA 1.210 63.691 62.300 0.301 0.000 1.049 146 V CB -0.848 31.192 31.823 0.362 0.000 0.662 146 V HN 0.603 nan 8.190 nan 0.000 0.455 147 C N 0.254 119.681 119.300 0.210 0.000 2.413 147 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 147 C C 3.084 178.107 174.990 0.055 0.000 1.265 147 C CA 0.867 59.975 59.018 0.150 0.000 1.752 147 C CB -1.348 26.501 27.740 0.181 0.000 1.998 147 C HN 0.641 nan 8.230 nan 0.000 0.489 148 A N 0.049 122.840 122.820 -0.049 0.000 1.902 148 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 148 A C 2.291 179.815 177.584 -0.101 0.000 1.181 148 A CA 2.058 53.936 52.037 -0.266 0.000 0.623 148 A CB -0.728 17.870 19.000 -0.670 0.000 0.818 148 A HN 0.361 nan 8.150 nan 0.000 0.443 149 V N -0.163 119.740 119.914 -0.018 0.000 2.343 149 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 149 V C 2.765 178.955 176.094 0.159 0.000 1.051 149 V CA 2.388 64.683 62.300 -0.008 0.000 1.036 149 V CB -0.688 31.073 31.823 -0.104 0.000 0.654 149 V HN 0.684 nan 8.190 nan 0.000 0.451 150 Q N 0.498 120.440 119.800 0.237 0.000 2.124 150 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 150 Q C 1.976 178.087 176.000 0.185 0.000 0.977 150 Q CA 1.879 57.855 55.803 0.288 0.000 0.850 150 Q CB -0.486 28.369 28.738 0.195 0.000 0.901 150 Q HN 0.621 nan 8.270 nan 0.000 0.429 151 N N -0.224 118.528 118.700 0.087 0.000 2.120 151 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 151 N C 1.553 177.087 175.510 0.039 0.000 1.024 151 N CA 1.122 54.195 53.050 0.038 0.000 0.852 151 N CB -0.349 38.128 38.487 -0.017 0.000 1.003 151 N HN 0.338 nan 8.380 nan 0.000 0.424 152 L N -0.832 120.395 121.223 0.008 0.000 2.093 152 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 152 L C 2.138 179.053 176.870 0.074 0.000 1.085 152 L CA 1.007 55.825 54.840 -0.037 0.000 0.755 152 L CB -0.146 41.823 42.059 -0.150 0.000 0.904 152 L HN 0.287 nan 8.230 nan 0.000 0.435 153 W N 0.424 121.705 121.300 -0.032 0.000 2.358 153 W HA -0.193 4.467 4.660 -0.001 0.000 0.303 153 W C 2.274 178.801 176.519 0.013 0.000 1.208 153 W CA 1.490 58.842 57.345 0.011 0.000 1.274 153 W CB -0.473 29.022 29.460 0.058 0.000 1.138 153 W HN 0.160 nan 8.180 nan 0.000 0.515 154 L N 0.031 121.407 121.223 0.255 0.000 2.072 154 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 154 L C 2.677 179.605 176.870 0.098 0.000 1.079 154 L CA 1.354 56.266 54.840 0.120 0.000 0.752 154 L CB -1.446 40.645 42.059 0.053 0.000 0.906 154 L HN -0.149 nan 8.230 nan 0.000 0.436 155 A N 0.262 123.127 122.820 0.076 0.000 1.933 155 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 155 A C 2.542 180.159 177.584 0.055 0.000 1.175 155 A CA 1.739 53.803 52.037 0.046 0.000 0.628 155 A CB -0.642 18.364 19.000 0.011 0.000 0.814 155 A HN 0.402 nan 8.150 nan 0.000 0.444 156 A N 0.016 122.878 122.820 0.069 0.000 1.877 156 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 156 A C 2.169 179.817 177.584 0.107 0.000 1.186 156 A CA 2.189 54.265 52.037 0.066 0.000 0.620 156 A CB -0.476 18.559 19.000 0.058 0.000 0.822 156 A HN 0.493 nan 8.150 nan 0.000 0.443 157 R N 0.375 120.963 120.500 0.146 0.000 2.091 157 R HA -0.087 4.253 4.340 -0.001 0.000 0.238 157 R C 2.036 178.395 176.300 0.099 0.000 1.136 157 R CA 2.094 58.274 56.100 0.133 0.000 0.959 157 R CB -0.899 29.475 30.300 0.123 0.000 0.856 157 R HN 0.393 nan 8.270 nan 0.000 0.437 158 A N 0.553 123.423 122.820 0.083 0.000 1.972 158 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 158 A C 1.456 179.084 177.584 0.075 0.000 1.169 158 A CA 1.496 53.575 52.037 0.069 0.000 0.635 158 A CB -0.288 18.746 19.000 0.058 0.000 0.810 158 A HN 0.426 nan 8.150 nan 0.000 0.446 159 E N -0.870 119.381 120.200 0.085 0.000 2.465 159 E HA 0.201 4.550 4.350 -0.001 0.000 0.191 159 E C 0.944 177.642 176.600 0.164 0.000 1.053 159 E CA 0.490 56.955 56.400 0.107 0.000 0.869 159 E CB -0.250 29.505 29.700 0.090 0.000 0.977 159 E HN 0.730 nan 8.360 nan 0.000 0.483 160 G N 1.365 110.252 108.800 0.144 0.000 2.221 160 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 160 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 160 G C 0.156 175.200 174.900 0.240 0.000 1.041 160 G CA 0.378 45.583 45.100 0.176 0.000 0.807 160 G HN 0.166 nan 8.290 nan 0.000 0.502 161 V N 0.392 120.404 119.914 0.164 0.000 2.409 161 V HA 0.741 4.861 4.120 -0.001 0.000 0.291 161 V C 1.096 177.272 176.094 0.137 0.000 1.020 161 V CA -0.237 62.124 62.300 0.102 0.000 0.848 161 V CB 1.529 33.330 31.823 -0.037 0.000 0.990 161 V HN 0.720 nan 8.190 nan 0.000 0.430 162 G N 3.553 112.461 108.800 0.181 0.000 2.503 162 G HA2 0.515 4.474 3.960 -0.001 0.000 0.257 162 G HA3 0.515 4.474 3.960 -0.001 0.000 0.257 162 G C -0.789 174.301 174.900 0.318 0.000 1.214 162 G CA -0.172 45.051 45.100 0.205 0.000 0.839 162 G HN 0.592 nan 8.290 nan 0.000 0.559 163 V N 0.601 120.668 119.914 0.254 0.000 2.686 163 V HA 0.775 4.895 4.120 -0.001 0.000 0.306 163 V C 0.411 176.513 176.094 0.014 0.000 1.065 163 V CA -0.419 61.887 62.300 0.009 0.000 0.894 163 V CB 1.999 33.542 31.823 -0.466 0.000 1.004 163 V HN 1.114 nan 8.190 nan 0.000 0.424 164 G N 2.749 111.586 108.800 0.062 0.000 2.590 164 G HA2 0.522 4.481 3.960 -0.001 0.000 0.310 164 G HA3 0.522 4.481 3.960 -0.001 0.000 0.310 164 G C -1.661 173.260 174.900 0.034 0.000 1.347 164 G CA -0.434 44.749 45.100 0.138 0.000 0.963 164 G HN 0.592 nan 8.290 nan 0.000 0.494 165 W N 3.880 125.087 121.300 -0.155 0.000 2.361 165 W HA 0.600 5.260 4.660 -0.001 0.000 0.309 165 W C -1.248 175.320 176.519 0.082 0.000 1.122 165 W CA -1.014 56.289 57.345 -0.069 0.000 1.208 165 W CB 1.610 31.038 29.460 -0.054 0.000 1.246 165 W HN 0.266 nan 8.180 nan 0.000 0.490 166 V N 6.280 126.588 119.914 0.656 0.000 2.444 166 V HA 0.208 4.327 4.120 -0.001 0.000 0.294 166 V C 0.586 176.995 176.094 0.525 0.000 1.022 166 V CA -0.353 62.194 62.300 0.412 0.000 0.850 166 V CB 1.385 33.337 31.823 0.216 0.000 0.992 166 V HN 0.608 nan 8.190 nan 0.000 0.426 167 S N 3.324 119.191 115.700 0.279 0.000 2.666 167 S HA 0.360 4.829 4.470 -0.001 0.000 0.239 167 S C 0.392 175.029 174.600 0.061 0.000 1.031 167 S CA -0.119 58.257 58.200 0.293 0.000 1.015 167 S CB 0.008 63.342 63.200 0.224 0.000 0.981 167 S HN 0.542 nan 8.310 nan 0.000 0.547 168 I N 2.918 123.382 120.570 -0.177 0.000 2.268 168 I HA 0.365 4.534 4.170 -0.001 0.000 0.298 168 I C -0.972 174.873 176.117 -0.452 0.000 1.185 168 I CA 0.192 61.360 61.300 -0.220 0.000 1.548 168 I CB -0.800 37.129 38.000 -0.118 0.000 1.492 168 I HN 0.223 nan 8.210 nan 0.000 0.711 169 F N 1.472 121.446 119.950 0.041 0.000 2.662 169 F HA 0.399 4.925 4.527 -0.001 0.000 0.312 169 F C 0.250 176.038 175.800 -0.019 0.000 1.113 169 F CA -1.027 56.986 58.000 0.023 0.000 0.951 169 F CB 1.574 40.599 39.000 0.041 0.000 1.344 169 F HN 0.097 nan 8.300 nan 0.000 0.462 170 H N 1.747 120.945 119.070 0.215 0.000 2.641 170 H HA 0.110 4.665 4.556 -0.001 0.000 0.295 170 H C 0.722 176.106 175.328 0.095 0.000 1.070 170 H CA 0.171 56.282 56.048 0.105 0.000 1.257 170 H CB 1.658 31.447 29.762 0.045 0.000 1.393 170 H HN 0.838 nan 8.280 nan 0.000 0.464 171 E N 2.423 122.715 120.200 0.154 0.000 2.136 171 E HA -0.269 4.080 4.350 -0.001 0.000 0.208 171 E C 1.743 178.385 176.600 0.070 0.000 1.035 171 E CA 2.327 58.793 56.400 0.111 0.000 0.838 171 E CB 0.332 30.091 29.700 0.097 0.000 0.748 171 E HN 0.687 nan 8.360 nan 0.000 0.459 172 S N 0.070 115.819 115.700 0.081 0.000 2.383 172 S HA -0.223 4.246 4.470 -0.001 0.000 0.229 172 S C 1.781 176.392 174.600 0.019 0.000 1.030 172 S CA 1.450 59.676 58.200 0.045 0.000 1.002 172 S CB -0.358 62.871 63.200 0.048 0.000 0.829 172 S HN 0.338 nan 8.310 nan 0.000 0.467 173 E N 0.731 120.948 120.200 0.028 0.000 2.077 173 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 173 E C 1.991 178.556 176.600 -0.060 0.000 0.989 173 E CA 1.260 57.652 56.400 -0.014 0.000 0.800 173 E CB -0.196 29.504 29.700 -0.001 0.000 0.746 173 E HN 0.445 nan 8.360 nan 0.000 0.452 174 I N 1.359 121.867 120.570 -0.103 0.000 2.315 174 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 174 I C 1.976 178.060 176.117 -0.055 0.000 1.117 174 I CA 1.373 62.572 61.300 -0.167 0.000 1.404 174 I CB -0.822 37.000 38.000 -0.297 0.000 1.071 174 I HN 0.053 nan 8.210 nan 0.000 0.419 175 K N 0.986 121.371 120.400 -0.026 0.000 2.209 175 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 175 K C 2.098 178.689 176.600 -0.016 0.000 1.048 175 K CA 1.373 57.653 56.287 -0.012 0.000 0.940 175 K CB -0.121 32.372 32.500 -0.011 0.000 0.729 175 K HN 0.289 nan 8.250 nan 0.000 0.451 176 A N 0.946 123.755 122.820 -0.019 0.000 2.016 176 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 176 A C 1.972 179.548 177.584 -0.013 0.000 1.162 176 A CA 0.805 52.832 52.037 -0.017 0.000 0.662 176 A CB -0.293 18.696 19.000 -0.017 0.000 0.812 176 A HN 0.140 nan 8.150 nan 0.000 0.450 177 I N -0.668 119.892 120.570 -0.017 0.000 2.406 177 I HA -0.113 4.057 4.170 -0.001 0.000 0.249 177 I C 1.737 177.862 176.117 0.014 0.000 1.122 177 I CA 0.915 62.212 61.300 -0.006 0.000 1.431 177 I CB -0.026 37.961 38.000 -0.022 0.000 1.087 177 I HN 0.225 nan 8.210 nan 0.000 0.424 178 L N 0.053 121.288 121.223 0.020 0.000 2.585 178 L HA 0.304 4.643 4.340 -0.001 0.000 0.226 178 L C 1.366 178.238 176.870 0.002 0.000 1.113 178 L CA 0.366 55.221 54.840 0.025 0.000 0.876 178 L CB -0.138 41.950 42.059 0.047 0.000 1.072 178 L HN 0.425 nan 8.230 nan 0.000 0.468 179 G N 1.650 110.446 108.800 -0.006 0.000 2.176 179 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 179 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 179 G C 0.218 175.099 174.900 -0.032 0.000 1.024 179 G CA -0.140 44.950 45.100 -0.016 0.000 0.755 179 G HN 0.307 nan 8.290 nan 0.000 0.507 180 I N 1.243 121.791 120.570 -0.037 0.000 2.556 180 I HA 0.167 4.336 4.170 -0.001 0.000 0.284 180 I C -1.231 174.824 176.117 -0.103 0.000 1.114 180 I CA -1.768 59.492 61.300 -0.066 0.000 1.418 180 I CB 0.630 38.599 38.000 -0.051 0.000 1.394 180 I HN -0.039 nan 8.210 nan 0.000 0.552 181 P HA 0.012 nan 4.420 nan 0.000 0.268 181 P C 0.092 177.212 177.300 -0.301 0.000 1.208 181 P CA -0.183 62.746 63.100 -0.285 0.000 0.777 181 P CB 0.568 31.942 31.700 -0.543 0.000 0.875 182 D N 0.354 120.629 120.400 -0.208 0.000 2.144 182 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 182 D C 1.427 177.675 176.300 -0.088 0.000 0.984 182 D CA 1.705 55.645 54.000 -0.100 0.000 0.834 182 D CB -0.515 40.276 40.800 -0.015 0.000 0.955 182 D HN 0.670 nan 8.370 nan 0.000 0.465 183 H N -1.097 117.968 119.070 -0.009 0.000 2.556 183 H HA 0.258 4.813 4.556 -0.001 0.000 0.268 183 H C 0.123 175.442 175.328 -0.016 0.000 0.996 183 H CA -0.121 55.919 56.048 -0.014 0.000 1.157 183 H CB -0.218 29.532 29.762 -0.020 0.000 1.355 183 H HN -0.150 nan 8.280 nan 0.000 0.597 184 V N 0.945 120.721 119.914 -0.231 0.000 2.459 184 V HA 0.229 4.349 4.120 -0.001 0.000 0.295 184 V C -0.084 175.975 176.094 -0.060 0.000 1.029 184 V CA -0.974 61.255 62.300 -0.118 0.000 0.874 184 V CB 1.835 33.538 31.823 -0.201 0.000 0.985 184 V HN 0.505 nan 8.190 nan 0.000 0.438 185 E N 3.899 124.093 120.200 -0.009 0.000 2.199 185 E HA 0.542 4.891 4.350 -0.001 0.000 0.269 185 E C -1.067 175.556 176.600 0.038 0.000 0.899 185 E CA -0.808 55.605 56.400 0.021 0.000 0.772 185 E CB 1.745 31.471 29.700 0.044 0.000 1.155 185 E HN 0.636 nan 8.360 nan 0.000 0.408 186 I N 4.871 125.476 120.570 0.059 0.000 2.452 186 I HA 0.005 4.174 4.170 -0.001 0.000 0.287 186 I C 0.766 176.963 176.117 0.134 0.000 1.079 186 I CA -0.137 61.212 61.300 0.083 0.000 1.387 186 I CB 1.174 39.240 38.000 0.111 0.000 1.404 186 I HN 0.553 nan 8.210 nan 0.000 0.522 187 V N 6.064 126.049 119.914 0.118 0.000 2.672 187 V HA 0.295 4.414 4.120 -0.001 0.000 0.242 187 V C 0.657 176.881 176.094 0.218 0.000 1.059 187 V CA 0.866 63.281 62.300 0.192 0.000 1.081 187 V CB 0.394 32.308 31.823 0.152 0.000 0.752 187 V HN 0.846 nan 8.190 nan 0.000 0.472 188 A N -1.318 121.489 122.820 -0.022 0.000 2.589 188 A HA 0.581 4.900 4.320 -0.001 0.000 0.296 188 A C -2.150 175.334 177.584 -0.166 0.000 1.062 188 A CA -0.404 51.459 52.037 -0.290 0.000 0.686 188 A CB 1.373 19.590 19.000 -1.304 0.000 1.282 188 A HN 0.244 nan 8.150 nan 0.000 0.404 189 W N 4.087 125.272 121.300 -0.191 0.000 2.417 189 W HA 0.637 5.296 4.660 -0.001 0.000 0.315 189 W C -2.291 174.120 176.519 -0.179 0.000 1.045 189 W CA -0.615 56.686 57.345 -0.074 0.000 1.221 189 W CB 1.182 30.757 29.460 0.192 0.000 1.309 189 W HN 0.612 nan 8.180 nan 0.000 0.453 190 L N 6.669 127.570 121.223 -0.536 0.000 2.322 190 L HA 0.403 4.742 4.340 -0.001 0.000 0.281 190 L C -0.249 176.410 176.870 -0.351 0.000 1.014 190 L CA -0.668 53.931 54.840 -0.402 0.000 0.815 190 L CB 1.810 43.568 42.059 -0.502 0.000 1.247 190 L HN 0.239 nan 8.230 nan 0.000 0.421 191 C N 4.202 123.406 119.300 -0.160 0.000 2.330 191 C HA 0.712 5.171 4.460 -0.001 0.000 0.344 191 C C 0.018 174.751 174.990 -0.429 0.000 1.273 191 C CA -0.485 58.374 59.018 -0.266 0.000 1.879 191 C CB 0.592 28.212 27.740 -0.200 0.000 2.376 191 C HN 0.461 nan 8.230 nan 0.000 0.534 192 L N 2.947 123.843 121.223 -0.546 0.000 2.388 192 L HA 0.948 5.287 4.340 -0.001 0.000 0.264 192 L C 0.306 176.919 176.870 -0.428 0.000 0.998 192 L CA 0.243 54.852 54.840 -0.385 0.000 0.817 192 L CB 1.872 43.753 42.059 -0.297 0.000 1.338 192 L HN 0.938 nan 8.230 nan 0.000 0.414 193 G N 0.723 109.478 108.800 -0.074 0.000 2.473 193 G HA2 0.435 4.395 3.960 -0.001 0.000 0.298 193 G HA3 0.435 4.395 3.960 -0.001 0.000 0.298 193 G C -1.382 173.620 174.900 0.170 0.000 1.575 193 G CA -0.758 44.360 45.100 0.030 0.000 0.846 193 G HN 0.132 nan 8.290 nan 0.000 0.585 194 F N -0.094 119.948 119.950 0.154 0.000 2.586 194 F HA 0.459 4.986 4.527 -0.001 0.000 0.335 194 F C 1.288 177.153 175.800 0.107 0.000 1.210 194 F CA 0.414 58.478 58.000 0.106 0.000 1.359 194 F CB 1.022 40.059 39.000 0.061 0.000 1.142 194 F HN 0.468 nan 8.300 nan 0.000 0.606 195 V N -1.547 118.533 119.914 0.277 0.000 3.049 195 V HA 0.539 4.658 4.120 -0.001 0.000 0.309 195 V C -0.940 175.205 176.094 0.085 0.000 1.148 195 V CA -0.970 61.406 62.300 0.125 0.000 0.990 195 V CB 1.984 33.837 31.823 0.051 0.000 1.039 195 V HN 0.712 nan 8.190 nan 0.000 0.430 196 D N 0.362 120.783 120.400 0.036 0.000 2.469 196 D HA 0.243 4.882 4.640 -0.001 0.000 0.213 196 D C 0.418 176.713 176.300 -0.010 0.000 1.135 196 D CA -0.079 53.927 54.000 0.011 0.000 0.834 196 D CB 0.341 41.140 40.800 -0.002 0.000 1.009 196 D HN 0.866 nan 8.370 nan 0.000 0.507 197 R N -0.317 120.171 120.500 -0.020 0.000 2.594 197 R HA 0.672 5.011 4.340 -0.001 0.000 0.265 197 R C -1.807 174.459 176.300 -0.057 0.000 1.070 197 R CA -0.910 55.160 56.100 -0.051 0.000 0.909 197 R CB 1.080 31.329 30.300 -0.084 0.000 1.243 197 R HN -0.021 nan 8.270 nan 0.000 0.455 198 L N 2.189 123.379 121.223 -0.055 0.000 2.434 198 L HA 0.502 4.841 4.340 -0.001 0.000 0.260 198 L C -0.855 175.997 176.870 -0.031 0.000 0.983 198 L CA -1.346 53.489 54.840 -0.008 0.000 0.820 198 L CB 2.275 44.360 42.059 0.044 0.000 1.361 198 L HN 0.565 nan 8.230 nan 0.000 0.410 199 Y N 0.722 121.014 120.300 -0.013 0.000 2.457 199 Y HA -0.025 4.524 4.550 -0.001 0.000 0.341 199 Y C 1.325 177.222 175.900 -0.004 0.000 1.240 199 Y CA 0.366 58.461 58.100 -0.009 0.000 1.437 199 Y CB 0.684 39.139 38.460 -0.008 0.000 1.328 199 Y HN 0.558 nan 8.280 nan 0.000 0.588 200 Q N 0.875 120.760 119.800 0.143 0.000 2.424 200 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 200 Q C -0.300 175.747 176.000 0.078 0.000 0.933 200 Q CA 0.540 56.392 55.803 0.081 0.000 0.929 200 Q CB 0.343 29.109 28.738 0.047 0.000 1.037 200 Q HN 0.711 nan 8.270 nan 0.000 0.511 201 E N -0.529 119.735 120.200 0.107 0.000 2.456 201 E HA 0.442 4.791 4.350 -0.001 0.000 0.276 201 E C -2.884 173.737 176.600 0.035 0.000 0.981 201 E CA -2.732 53.702 56.400 0.056 0.000 0.814 201 E CB 1.195 30.921 29.700 0.043 0.000 1.382 201 E HN -0.302 nan 8.360 nan 0.000 0.459 202 P HA -0.057 nan 4.420 nan 0.000 0.262 202 P C 0.107 177.320 177.300 -0.146 0.000 1.182 202 P CA 0.408 63.471 63.100 -0.060 0.000 0.761 202 P CB 0.598 32.273 31.700 -0.042 0.000 0.795 203 E N 2.645 122.650 120.200 -0.324 0.000 2.130 203 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 203 E C 1.365 177.777 176.600 -0.314 0.000 0.998 203 E CA 1.174 57.191 56.400 -0.639 0.000 0.806 203 E CB -0.214 28.971 29.700 -0.858 0.000 0.738 203 E HN 0.247 nan 8.360 nan 0.000 0.459 204 L N 0.299 121.416 121.223 -0.177 0.000 2.191 204 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 204 L C 2.172 179.063 176.870 0.036 0.000 1.103 204 L CA 1.727 56.534 54.840 -0.055 0.000 0.769 204 L CB -0.593 41.453 42.059 -0.021 0.000 0.908 204 L HN 0.208 nan 8.230 nan 0.000 0.438 205 A N -1.291 121.529 122.820 0.000 0.000 1.930 205 A HA 0.066 4.385 4.320 -0.001 0.000 0.215 205 A C 2.431 180.027 177.584 0.020 0.000 1.176 205 A CA 1.102 53.153 52.037 0.024 0.000 0.632 205 A CB -0.643 18.364 19.000 0.012 0.000 0.819 205 A HN 0.342 nan 8.150 nan 0.000 0.445 206 A N 0.047 122.865 122.820 -0.004 0.000 1.969 206 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 206 A C 1.799 179.404 177.584 0.035 0.000 1.169 206 A CA 1.435 53.490 52.037 0.030 0.000 0.635 206 A CB -0.280 18.760 19.000 0.067 0.000 0.810 206 A HN 0.468 nan 8.150 nan 0.000 0.445 207 K N -0.791 119.619 120.400 0.016 0.000 2.446 207 K HA 0.266 4.586 4.320 -0.001 0.000 0.203 207 K C 0.787 177.436 176.600 0.082 0.000 1.027 207 K CA 0.332 56.644 56.287 0.041 0.000 1.166 207 K CB -0.071 32.435 32.500 0.010 0.000 0.869 207 K HN 0.531 nan 8.250 nan 0.000 0.504 208 G N 1.571 110.413 108.800 0.070 0.000 2.283 208 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.280 208 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.280 208 G C 0.370 175.321 174.900 0.085 0.000 1.029 208 G CA 0.407 45.543 45.100 0.060 0.000 0.840 208 G HN 0.650 nan 8.290 nan 0.000 0.505 209 W N -0.037 121.234 121.300 -0.048 0.000 2.494 209 W HA 0.270 4.929 4.660 -0.001 0.000 0.286 209 W C 0.939 177.436 176.519 -0.036 0.000 1.218 209 W CA 1.221 58.535 57.345 -0.052 0.000 1.313 209 W CB 0.308 29.727 29.460 -0.070 0.000 1.105 209 W HN 0.351 nan 8.180 nan 0.000 0.561 210 R N 1.146 121.705 120.500 0.099 0.000 2.736 210 R HA 0.051 4.390 4.340 -0.001 0.000 0.250 210 R C -0.959 175.369 176.300 0.046 0.000 1.098 210 R CA -0.486 55.626 56.100 0.020 0.000 0.978 210 R CB 0.906 31.257 30.300 0.084 0.000 1.263 210 R HN -0.182 nan 8.270 nan 0.000 0.460 211 Q N 2.118 121.923 119.800 0.009 0.000 2.212 211 Q HA 0.286 4.625 4.340 -0.001 0.000 0.238 211 Q C -0.401 175.603 176.000 0.006 0.000 0.955 211 Q CA -0.707 55.100 55.803 0.008 0.000 0.906 211 Q CB 1.285 30.020 28.738 -0.005 0.000 1.215 211 Q HN 0.484 nan 8.270 nan 0.000 0.478 212 R N 0.786 121.286 120.500 0.001 0.000 2.570 212 R HA 0.124 4.464 4.340 -0.001 0.000 0.277 212 R C -0.520 175.772 176.300 -0.013 0.000 1.039 212 R CA 0.237 56.333 56.100 -0.007 0.000 1.065 212 R CB -0.073 30.221 30.300 -0.011 0.000 0.964 212 R HN 0.509 nan 8.270 nan 0.000 0.428 213 L N 6.607 127.820 121.223 -0.017 0.000 2.395 213 L HA 0.386 4.725 4.340 -0.001 0.000 0.269 213 L C -1.662 175.186 176.870 -0.036 0.000 1.133 213 L CA -2.148 52.677 54.840 -0.025 0.000 0.812 213 L CB 1.171 43.214 42.059 -0.026 0.000 1.125 213 L HN 0.634 nan 8.230 nan 0.000 0.452 214 P HA 0.038 nan 4.420 nan 0.000 0.276 214 P C 0.373 177.630 177.300 -0.071 0.000 1.264 214 P CA -0.392 62.679 63.100 -0.049 0.000 0.769 214 P CB 0.890 32.563 31.700 -0.046 0.000 0.840 215 L N 4.960 126.141 121.223 -0.071 0.000 2.079 215 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 215 L C 2.083 178.879 176.870 -0.124 0.000 1.081 215 L CA 1.838 56.623 54.840 -0.092 0.000 0.752 215 L CB -0.941 41.075 42.059 -0.073 0.000 0.896 215 L HN 0.436 nan 8.230 nan 0.000 0.433 216 E N -1.251 118.887 120.200 -0.103 0.000 2.219 216 E HA -0.284 4.065 4.350 -0.001 0.000 0.198 216 E C 1.195 177.700 176.600 -0.158 0.000 0.998 216 E CA 1.749 58.081 56.400 -0.114 0.000 0.818 216 E CB -0.652 29.002 29.700 -0.077 0.000 0.741 216 E HN 0.527 nan 8.360 nan 0.000 0.477 217 D N 0.778 121.086 120.400 -0.154 0.000 2.317 217 D HA 0.031 4.671 4.640 -0.001 0.000 0.211 217 D C 1.720 177.810 176.300 -0.350 0.000 0.966 217 D CA 0.598 54.489 54.000 -0.180 0.000 0.876 217 D CB 0.017 40.753 40.800 -0.107 0.000 0.927 217 D HN 0.287 nan 8.370 nan 0.000 0.519 218 L N -0.078 120.919 121.223 -0.377 0.000 2.607 218 L HA 0.193 4.533 4.340 -0.001 0.000 0.228 218 L C -0.020 176.404 176.870 -0.743 0.000 1.123 218 L CA -0.057 54.470 54.840 -0.521 0.000 0.890 218 L CB 0.448 42.343 42.059 -0.274 0.000 1.103 218 L HN -0.228 nan 8.230 nan 0.000 0.468 219 V N 0.107 119.604 119.914 -0.696 0.000 2.459 219 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 219 V C -0.435 175.288 176.094 -0.619 0.000 1.029 219 V CA -0.394 61.573 62.300 -0.554 0.000 0.874 219 V CB 1.648 33.315 31.823 -0.260 0.000 0.985 219 V HN -0.087 nan 8.190 nan 0.000 0.438 220 F N 1.585 121.445 119.950 -0.151 0.000 2.579 220 F HA 0.638 5.165 4.527 -0.001 0.000 0.324 220 F C 0.323 176.078 175.800 -0.074 0.000 1.058 220 F CA -1.249 56.662 58.000 -0.149 0.000 0.944 220 F CB 1.682 40.546 39.000 -0.228 0.000 1.245 220 F HN 0.328 nan 8.300 nan 0.000 0.477 221 E N 1.557 121.854 120.200 0.163 0.000 2.129 221 E HA 0.284 4.633 4.350 -0.001 0.000 0.268 221 E C 0.007 176.652 176.600 0.074 0.000 0.900 221 E CA -0.169 56.282 56.400 0.085 0.000 0.755 221 E CB 1.725 31.456 29.700 0.052 0.000 1.117 221 E HN 0.574 nan 8.360 nan 0.000 0.410 222 E N 0.670 120.913 120.200 0.072 0.000 4.807 222 E HA -0.222 4.127 4.350 -0.001 0.000 0.171 222 E C 0.568 177.211 176.600 0.072 0.000 1.266 222 E CA 2.142 58.579 56.400 0.061 0.000 2.327 222 E CB -1.209 28.515 29.700 0.040 0.000 1.829 222 E HN 0.662 nan 8.360 nan 0.000 0.414 223 G N -0.898 107.937 108.800 0.058 0.000 2.533 223 G HA2 0.433 4.392 3.960 -0.001 0.000 0.304 223 G HA3 0.433 4.392 3.960 -0.001 0.000 0.304 223 G C -1.090 173.801 174.900 -0.014 0.000 1.263 223 G CA -0.093 45.038 45.100 0.052 0.000 0.964 223 G HN 0.111 nan 8.290 nan 0.000 0.479 224 W N 0.956 122.136 121.300 -0.200 0.000 2.193 224 W HA 0.362 5.021 4.660 -0.001 0.000 0.338 224 W C 1.145 177.188 176.519 -0.793 0.000 1.310 224 W CA 1.732 58.780 57.345 -0.494 0.000 1.243 224 W CB 0.603 29.900 29.460 -0.271 0.000 1.165 224 W HN 1.444 nan 8.180 nan 0.000 0.566 225 G N 2.905 110.289 108.800 -2.362 0.000 2.245 225 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.264 225 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.264 225 G C -0.345 174.181 174.900 -0.622 0.000 0.985 225 G CA 0.343 44.636 45.100 -1.344 0.000 0.625 225 G HN 0.570 nan 8.290 nan 0.000 0.536 226 V N 3.041 122.678 119.914 -0.461 0.000 2.383 226 V HA 0.586 4.705 4.120 -0.001 0.000 0.275 226 V C 0.815 176.950 176.094 0.068 0.000 1.036 226 V CA -0.771 61.463 62.300 -0.110 0.000 0.889 226 V CB 1.315 33.101 31.823 -0.062 0.000 0.985 226 V HN 0.348 nan 8.190 nan 0.000 0.459 227 R N 0.000 120.551 120.500 0.086 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 56.158 56.100 0.097 0.000 0.921 227 R CB 0.000 30.341 30.300 0.068 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535