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 3br2_1_D DATA FIRST_RESID 4 DATA SEQUENCE KDKILGVAKE LFIKNGYNAT TTGEIVKLSE SSKGNLYYHF KTKENLFLEI DATA SEQUENCE LNIEESKWQE QWKKEQIKAK TNREKFYLYN ELSLTTEYYY PLQNAIIEFY DATA SEQUENCE TEYYKTNSIN EKMNKLQNKY IDAYHVIFKE GNLNGEWSIN DVNAVSKIAA DATA SEQUENCE NAVNGIVTFT HEQNINERIK LMNKFSQIFL NGLS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.708 176.600 0.179 0.000 0.988 4 K CA 0.000 56.363 56.287 0.127 0.000 0.838 4 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 5 D N 0.654 121.100 120.400 0.078 0.000 2.183 5 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 5 D C 1.757 178.094 176.300 0.061 0.000 0.969 5 D CA 1.411 55.456 54.000 0.074 0.000 0.842 5 D CB 0.311 41.139 40.800 0.045 0.000 0.957 5 D HN 0.418 nan 8.370 nan 0.000 0.484 6 K N 1.029 121.465 120.400 0.059 0.000 2.009 6 K HA -0.066 4.253 4.320 -0.000 0.000 0.210 6 K C 2.096 178.713 176.600 0.027 0.000 1.049 6 K CA 0.867 57.178 56.287 0.040 0.000 0.929 6 K CB -0.441 32.086 32.500 0.044 0.000 0.714 6 K HN 0.084 nan 8.250 nan 0.000 0.440 7 I N 0.347 120.948 120.570 0.052 0.000 2.179 7 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 7 I C 2.124 178.192 176.117 -0.081 0.000 1.088 7 I CA 1.168 62.464 61.300 -0.007 0.000 1.357 7 I CB -0.260 37.767 38.000 0.045 0.000 1.051 7 I HN 0.140 nan 8.210 nan 0.000 0.409 8 L N 0.435 121.630 121.223 -0.046 0.000 2.081 8 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 8 L C 2.573 179.431 176.870 -0.020 0.000 1.080 8 L CA 1.745 56.552 54.840 -0.055 0.000 0.754 8 L CB -1.000 41.087 42.059 0.047 0.000 0.893 8 L HN 0.342 nan 8.230 nan 0.000 0.433 9 G N -1.059 107.739 108.800 -0.003 0.000 2.395 9 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 9 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 9 G C 1.550 176.431 174.900 -0.031 0.000 1.177 9 G CA 0.699 45.798 45.100 -0.002 0.000 0.794 9 G HN 0.178 nan 8.290 nan 0.000 0.532 10 V N 1.625 121.508 119.914 -0.051 0.000 2.427 10 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 10 V C 3.286 179.289 176.094 -0.152 0.000 1.051 10 V CA 1.888 64.138 62.300 -0.083 0.000 1.048 10 V CB -0.737 31.040 31.823 -0.077 0.000 0.666 10 V HN 0.461 nan 8.190 nan 0.000 0.456 11 A N 0.239 122.950 122.820 -0.180 0.000 1.858 11 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 11 A C 2.338 179.760 177.584 -0.270 0.000 1.190 11 A CA 2.235 54.070 52.037 -0.336 0.000 0.617 11 A CB -0.565 18.305 19.000 -0.216 0.000 0.827 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 K N -0.602 119.790 120.400 -0.013 0.000 2.059 12 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 12 K C 1.978 178.612 176.600 0.057 0.000 1.050 12 K CA 2.093 58.446 56.287 0.111 0.000 0.927 12 K CB -0.172 32.368 32.500 0.066 0.000 0.714 12 K HN 0.363 nan 8.250 nan 0.000 0.447 13 E N 0.678 120.863 120.200 -0.025 0.000 2.106 13 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 13 E C 1.968 178.535 176.600 -0.055 0.000 0.984 13 E CA 0.964 57.346 56.400 -0.029 0.000 0.806 13 E CB -0.100 29.576 29.700 -0.040 0.000 0.750 13 E HN 0.359 nan 8.360 nan 0.000 0.458 14 L N -0.719 120.412 121.223 -0.154 0.000 2.046 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 14 L C 2.187 178.982 176.870 -0.125 0.000 1.077 14 L CA 1.132 55.850 54.840 -0.203 0.000 0.747 14 L CB -0.429 41.422 42.059 -0.346 0.000 0.896 14 L HN 0.185 nan 8.230 nan 0.000 0.432 15 F N -0.220 119.768 119.950 0.063 0.000 2.171 15 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 15 F C 2.367 178.216 175.800 0.082 0.000 1.090 15 F CA 0.930 59.007 58.000 0.129 0.000 1.293 15 F CB -0.298 38.875 39.000 0.289 0.000 1.013 15 F HN -0.022 nan 8.300 nan 0.000 0.486 16 I N -0.026 120.665 120.570 0.201 0.000 2.252 16 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 16 I C 2.520 178.660 176.117 0.038 0.000 1.102 16 I CA 1.359 62.711 61.300 0.087 0.000 1.385 16 I CB -0.402 37.621 38.000 0.038 0.000 1.064 16 I HN 0.070 nan 8.210 nan 0.000 0.414 17 K N 0.804 121.220 120.400 0.027 0.000 2.007 17 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 17 K C 1.394 178.000 176.600 0.011 0.000 1.047 17 K CA 1.457 57.746 56.287 0.004 0.000 0.937 17 K CB 0.124 32.617 32.500 -0.011 0.000 0.718 17 K HN 0.273 nan 8.250 nan 0.000 0.438 18 N N -0.501 118.218 118.700 0.031 0.000 2.250 18 N HA 0.115 4.854 4.740 -0.000 0.000 0.190 18 N C 0.366 175.925 175.510 0.082 0.000 1.116 18 N CA 0.802 53.874 53.050 0.036 0.000 0.881 18 N CB 1.259 39.753 38.487 0.012 0.000 1.006 18 N HN 0.375 nan 8.380 nan 0.000 0.491 19 G N 0.834 109.722 108.800 0.146 0.000 2.728 19 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.294 19 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.294 19 G C 0.143 175.252 174.900 0.347 0.000 1.342 19 G CA 0.024 45.250 45.100 0.209 0.000 0.866 19 G HN 0.173 nan 8.290 nan 0.000 0.534 20 Y N 1.225 121.618 120.300 0.155 0.000 2.176 20 Y HA 0.027 4.576 4.550 -0.001 0.000 0.291 20 Y C 2.840 178.837 175.900 0.161 0.000 1.122 20 Y CA 2.411 60.575 58.100 0.107 0.000 1.128 20 Y CB -0.199 38.102 38.460 -0.264 0.000 1.005 20 Y HN 0.507 nan 8.280 nan 0.000 0.509 21 N N 0.565 119.337 118.700 0.120 0.000 2.142 21 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 21 N C 1.928 177.428 175.510 -0.016 0.000 1.023 21 N CA 1.447 54.509 53.050 0.021 0.000 0.852 21 N CB -0.784 37.754 38.487 0.085 0.000 0.998 21 N HN 0.476 nan 8.380 nan 0.000 0.424 22 A N 0.277 123.111 122.820 0.023 0.000 2.070 22 A HA -0.028 4.291 4.320 -0.000 0.000 0.220 22 A C 1.088 178.660 177.584 -0.020 0.000 1.159 22 A CA 0.952 52.993 52.037 0.006 0.000 0.656 22 A CB -0.450 18.562 19.000 0.020 0.000 0.800 22 A HN 0.183 nan 8.150 nan 0.000 0.453 23 T N 1.187 115.727 114.554 -0.025 0.000 2.806 23 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 23 T C 0.173 174.814 174.700 -0.099 0.000 0.966 23 T CA 0.321 62.370 62.100 -0.084 0.000 1.060 23 T CB 1.064 69.835 68.868 -0.162 0.000 0.927 23 T HN 0.502 nan 8.240 nan 0.000 0.485 24 T N -1.128 113.370 114.554 -0.094 0.000 2.924 24 T HA 0.414 4.763 4.350 -0.000 0.000 0.291 24 T C 1.665 176.327 174.700 -0.063 0.000 1.045 24 T CA -0.449 61.614 62.100 -0.061 0.000 1.015 24 T CB 1.387 70.234 68.868 -0.035 0.000 1.103 24 T HN 0.506 nan 8.240 nan 0.000 0.496 25 T N -1.261 113.281 114.554 -0.021 0.000 2.833 25 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 25 T C 2.263 176.931 174.700 -0.053 0.000 1.054 25 T CA 1.361 63.442 62.100 -0.031 0.000 1.135 25 T CB -1.169 67.703 68.868 0.006 0.000 0.869 25 T HN 0.862 nan 8.240 nan 0.000 0.466 26 G N 0.852 109.632 108.800 -0.032 0.000 2.422 26 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.218 26 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.218 26 G C 1.462 176.334 174.900 -0.046 0.000 1.146 26 G CA 0.821 45.901 45.100 -0.032 0.000 0.769 26 G HN 0.648 nan 8.290 nan 0.000 0.547 27 E N -0.075 120.090 120.200 -0.059 0.000 2.072 27 E HA -0.047 4.302 4.350 -0.000 0.000 0.190 27 E C 2.509 179.055 176.600 -0.091 0.000 0.982 27 E CA 0.412 56.769 56.400 -0.071 0.000 0.803 27 E CB -0.130 29.520 29.700 -0.083 0.000 0.755 27 E HN 0.505 nan 8.360 nan 0.000 0.453 28 I N 0.408 120.908 120.570 -0.117 0.000 2.127 28 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 28 I C 2.416 178.479 176.117 -0.089 0.000 1.075 28 I CA 0.818 62.037 61.300 -0.135 0.000 1.334 28 I CB -0.241 37.661 38.000 -0.162 0.000 1.040 28 I HN 0.054 nan 8.210 nan 0.000 0.405 29 V N 0.666 120.537 119.914 -0.073 0.000 2.255 29 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 29 V C 2.701 178.772 176.094 -0.038 0.000 1.051 29 V CA 2.056 64.326 62.300 -0.051 0.000 1.018 29 V CB -0.663 31.126 31.823 -0.057 0.000 0.641 29 V HN 0.312 nan 8.190 nan 0.000 0.445 30 K N -0.500 119.876 120.400 -0.040 0.000 2.026 30 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 30 K C 2.006 178.588 176.600 -0.030 0.000 1.048 30 K CA 1.393 57.662 56.287 -0.031 0.000 0.929 30 K CB -0.676 31.806 32.500 -0.030 0.000 0.713 30 K HN 0.543 nan 8.250 nan 0.000 0.439 31 L N 1.282 122.480 121.223 -0.041 0.000 2.291 31 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 31 L C 2.298 179.150 176.870 -0.031 0.000 1.120 31 L CA 1.433 56.250 54.840 -0.038 0.000 0.799 31 L CB -0.426 41.601 42.059 -0.052 0.000 0.925 31 L HN 0.383 nan 8.230 nan 0.000 0.446 32 S N -2.295 113.387 115.700 -0.030 0.000 2.535 32 S HA 0.011 4.481 4.470 -0.000 0.000 0.214 32 S C 0.765 175.365 174.600 -0.000 0.000 0.980 32 S CA -0.257 57.935 58.200 -0.014 0.000 0.907 32 S CB 0.218 63.411 63.200 -0.013 0.000 0.790 32 S HN 0.354 nan 8.310 nan 0.000 0.510 33 E N 0.308 120.505 120.200 -0.005 0.000 2.868 33 E HA -0.154 4.196 4.350 -0.000 0.000 0.278 33 E C 0.049 176.653 176.600 0.007 0.000 1.009 33 E CA 0.860 57.260 56.400 -0.000 0.000 0.856 33 E CB -2.023 27.678 29.700 0.003 0.000 1.428 33 E HN 0.575 nan 8.360 nan 0.000 0.423 34 S N -1.067 114.638 115.700 0.009 0.000 2.623 34 S HA 0.628 5.098 4.470 -0.000 0.000 0.287 34 S C -0.163 174.435 174.600 -0.002 0.000 1.123 34 S CA 0.265 58.476 58.200 0.019 0.000 1.016 34 S CB 1.977 65.206 63.200 0.049 0.000 1.233 34 S HN 0.192 nan 8.310 nan 0.000 0.512 35 S N -0.906 114.790 115.700 -0.006 0.000 2.548 35 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 35 S C 0.881 175.441 174.600 -0.066 0.000 1.098 35 S CA 0.129 58.314 58.200 -0.026 0.000 0.930 35 S CB 1.177 64.365 63.200 -0.019 0.000 1.070 35 S HN 0.853 nan 8.310 nan 0.000 0.480 36 K N 2.338 122.686 120.400 -0.087 0.000 2.089 36 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 36 K C 2.094 178.527 176.600 -0.278 0.000 1.048 36 K CA 2.520 58.685 56.287 -0.204 0.000 0.926 36 K CB -1.784 30.680 32.500 -0.059 0.000 0.714 36 K HN 0.956 nan 8.250 nan 0.000 0.448 37 G N 0.740 109.519 108.800 -0.036 0.000 2.408 37 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.217 37 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.217 37 G C 1.748 176.685 174.900 0.062 0.000 1.150 37 G CA 0.929 46.078 45.100 0.082 0.000 0.776 37 G HN 0.593 nan 8.290 nan 0.000 0.542 38 N N 0.622 119.325 118.700 0.004 0.000 2.120 38 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 38 N C 2.242 177.838 175.510 0.144 0.000 1.024 38 N CA 0.919 53.996 53.050 0.047 0.000 0.852 38 N CB -0.298 38.215 38.487 0.044 0.000 1.003 38 N HN 0.354 nan 8.380 nan 0.000 0.424 39 L N -0.142 121.115 121.223 0.056 0.000 2.042 39 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 39 L C 1.922 178.940 176.870 0.247 0.000 1.076 39 L CA 1.346 56.277 54.840 0.152 0.000 0.749 39 L CB -0.356 41.631 42.059 -0.121 0.000 0.893 39 L HN 0.259 nan 8.230 nan 0.000 0.432 40 Y N -2.653 117.791 120.300 0.239 0.000 2.263 40 Y HA -0.311 4.238 4.550 -0.000 0.000 0.292 40 Y C 2.421 178.416 175.900 0.158 0.000 1.130 40 Y CA 1.038 59.253 58.100 0.192 0.000 1.179 40 Y CB -0.483 38.061 38.460 0.140 0.000 0.998 40 Y HN 0.171 nan 8.280 nan 0.000 0.532 41 Y N 0.495 120.872 120.300 0.129 0.000 2.114 41 Y HA -0.347 4.202 4.550 -0.001 0.000 0.282 41 Y C 2.487 178.320 175.900 -0.111 0.000 1.165 41 Y CA 1.954 60.030 58.100 -0.040 0.000 1.148 41 Y CB -0.542 37.811 38.460 -0.179 0.000 0.972 41 Y HN 0.162 nan 8.280 nan 0.000 0.504 42 H N -2.271 116.769 119.070 -0.050 0.000 2.431 42 H HA 0.068 4.624 4.556 -0.001 0.000 0.295 42 H C 1.318 176.275 175.328 -0.619 0.000 1.038 42 H CA 1.654 57.419 56.048 -0.472 0.000 1.360 42 H CB -0.224 29.116 29.762 -0.703 0.000 1.433 42 H HN 0.430 nan 8.280 nan 0.000 0.536 43 F N -1.053 119.018 119.950 0.202 0.000 2.784 43 F HA 0.231 4.758 4.527 -0.000 0.000 0.323 43 F C 1.893 177.797 175.800 0.172 0.000 1.085 43 F CA 0.751 58.850 58.000 0.165 0.000 1.196 43 F CB 0.677 39.780 39.000 0.172 0.000 1.053 43 F HN 0.063 nan 8.300 nan 0.000 0.578 44 K N -0.068 120.546 120.400 0.357 0.000 5.642 44 K HA -0.269 4.051 4.320 -0.000 0.000 0.459 44 K C 0.711 177.521 176.600 0.349 0.000 0.362 44 K CA 1.618 58.074 56.287 0.281 0.000 1.950 44 K CB -2.256 30.341 32.500 0.163 0.000 0.644 44 K HN 0.397 nan 8.250 nan 0.000 0.651 45 T N -1.266 113.504 114.554 0.359 0.000 2.982 45 T HA 0.530 4.880 4.350 -0.000 0.000 0.321 45 T C 0.594 175.497 174.700 0.338 0.000 1.229 45 T CA 0.617 62.919 62.100 0.337 0.000 1.044 45 T CB 1.788 70.776 68.868 0.201 0.000 1.184 45 T HN 0.627 nan 8.240 nan 0.000 0.477 46 K N 1.494 122.101 120.400 0.345 0.000 2.107 46 K HA -0.236 4.084 4.320 -0.000 0.000 0.211 46 K C 1.709 178.539 176.600 0.383 0.000 1.049 46 K CA 2.809 59.289 56.287 0.322 0.000 0.927 46 K CB -0.078 32.588 32.500 0.277 0.000 0.714 46 K HN 0.763 nan 8.250 nan 0.000 0.452 47 E N 0.088 120.514 120.200 0.377 0.000 2.153 47 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 47 E C 1.645 178.397 176.600 0.252 0.000 0.988 47 E CA 1.806 58.429 56.400 0.371 0.000 0.811 47 E CB -0.350 29.385 29.700 0.059 0.000 0.746 47 E HN 0.348 nan 8.360 nan 0.000 0.466 48 N N -0.265 118.565 118.700 0.218 0.000 2.250 48 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 48 N C 1.630 177.264 175.510 0.207 0.000 1.017 48 N CA 0.928 54.093 53.050 0.191 0.000 0.866 48 N CB -0.191 38.415 38.487 0.199 0.000 0.985 48 N HN 0.263 nan 8.380 nan 0.000 0.429 49 L N -0.162 121.199 121.223 0.231 0.000 2.013 49 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 49 L C 1.959 178.884 176.870 0.091 0.000 1.073 49 L CA 1.733 56.625 54.840 0.086 0.000 0.753 49 L CB -1.067 40.979 42.059 -0.022 0.000 0.890 49 L HN 0.273 nan 8.230 nan 0.000 0.432 50 F N -0.898 119.032 119.950 -0.034 0.000 2.216 50 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 50 F C 2.089 177.692 175.800 -0.328 0.000 1.085 50 F CA 1.456 59.291 58.000 -0.276 0.000 1.326 50 F CB -0.056 38.607 39.000 -0.561 0.000 1.027 50 F HN 0.064 nan 8.300 nan 0.000 0.497 51 L N -0.104 121.049 121.223 -0.117 0.000 2.056 51 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 51 L C 2.449 179.271 176.870 -0.080 0.000 1.078 51 L CA 1.712 56.480 54.840 -0.121 0.000 0.749 51 L CB -0.638 41.430 42.059 0.016 0.000 0.901 51 L HN 0.197 nan 8.230 nan 0.000 0.433 52 E N 0.624 120.826 120.200 0.002 0.000 2.077 52 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 52 E C 2.286 178.875 176.600 -0.018 0.000 0.989 52 E CA 1.147 57.575 56.400 0.046 0.000 0.800 52 E CB 0.014 29.825 29.700 0.185 0.000 0.746 52 E HN 0.440 nan 8.360 nan 0.000 0.452 53 I N 0.900 121.412 120.570 -0.096 0.000 2.226 53 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 53 I C 2.338 178.348 176.117 -0.178 0.000 1.100 53 I CA 0.864 62.084 61.300 -0.133 0.000 1.374 53 I CB -0.208 37.684 38.000 -0.180 0.000 1.057 53 I HN 0.248 nan 8.210 nan 0.000 0.413 54 L N 0.338 121.371 121.223 -0.316 0.000 2.131 54 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 54 L C 2.302 179.167 176.870 -0.008 0.000 1.092 54 L CA 1.266 55.993 54.840 -0.189 0.000 0.759 54 L CB -0.807 41.101 42.059 -0.252 0.000 0.903 54 L HN 0.395 nan 8.230 nan 0.000 0.435 55 N N 0.534 119.216 118.700 -0.031 0.000 2.106 55 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 55 N C 1.925 177.433 175.510 -0.003 0.000 1.029 55 N CA 1.350 54.392 53.050 -0.013 0.000 0.848 55 N CB -0.116 38.365 38.487 -0.010 0.000 1.007 55 N HN 0.319 nan 8.380 nan 0.000 0.423 56 I N 1.711 122.288 120.570 0.011 0.000 2.226 56 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 56 I C 2.134 178.278 176.117 0.045 0.000 1.100 56 I CA 1.027 62.341 61.300 0.023 0.000 1.374 56 I CB -0.164 37.862 38.000 0.044 0.000 1.057 56 I HN 0.062 nan 8.210 nan 0.000 0.413 57 E N 0.888 121.148 120.200 0.101 0.000 2.106 57 E HA -0.220 4.129 4.350 -0.000 0.000 0.192 57 E C 2.332 179.075 176.600 0.239 0.000 0.984 57 E CA 1.641 58.168 56.400 0.212 0.000 0.806 57 E CB -0.311 29.536 29.700 0.245 0.000 0.750 57 E HN 0.652 nan 8.360 nan 0.000 0.458 58 E N 1.407 121.719 120.200 0.187 0.000 2.038 58 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 58 E C 1.978 178.552 176.600 -0.043 0.000 1.000 58 E CA 1.691 58.114 56.400 0.038 0.000 0.803 58 E CB -1.037 28.500 29.700 -0.272 0.000 0.750 58 E HN 0.231 nan 8.360 nan 0.000 0.448 59 S N 0.566 116.223 115.700 -0.072 0.000 2.359 59 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 59 S C 2.200 176.728 174.600 -0.121 0.000 1.038 59 S CA 2.155 60.298 58.200 -0.095 0.000 1.051 59 S CB -0.316 62.838 63.200 -0.076 0.000 0.944 59 S HN 0.578 nan 8.310 nan 0.000 0.433 60 K N -0.288 119.998 120.400 -0.191 0.000 2.209 60 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 60 K C 2.036 178.355 176.600 -0.468 0.000 1.048 60 K CA 1.247 57.247 56.287 -0.479 0.000 0.940 60 K CB -0.289 31.688 32.500 -0.872 0.000 0.729 60 K HN 0.738 nan 8.250 nan 0.000 0.451 61 W N 1.886 123.004 121.300 -0.303 0.000 2.481 61 W HA -0.127 4.533 4.660 -0.000 0.000 0.293 61 W C 1.835 178.412 176.519 0.097 0.000 1.201 61 W CA 0.656 58.013 57.345 0.019 0.000 1.328 61 W CB 0.119 29.719 29.460 0.234 0.000 1.112 61 W HN 0.114 nan 8.180 nan 0.000 0.546 62 Q N 0.670 120.364 119.800 -0.177 0.000 2.170 62 Q HA -0.263 4.077 4.340 -0.000 0.000 0.203 62 Q C 2.149 178.049 176.000 -0.168 0.000 0.976 62 Q CA 1.812 57.464 55.803 -0.252 0.000 0.858 62 Q CB -0.196 28.440 28.738 -0.170 0.000 0.907 62 Q HN 0.394 nan 8.270 nan 0.000 0.433 63 E N -0.339 119.777 120.200 -0.140 0.000 2.122 63 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 63 E C 1.928 178.472 176.600 -0.093 0.000 0.977 63 E CA 0.342 56.676 56.400 -0.111 0.000 0.820 63 E CB 0.125 29.765 29.700 -0.099 0.000 0.770 63 E HN 0.337 nan 8.360 nan 0.000 0.462 64 Q N 0.159 119.922 119.800 -0.062 0.000 2.170 64 Q HA -0.184 4.155 4.340 -0.000 0.000 0.203 64 Q C 1.865 177.869 176.000 0.006 0.000 0.976 64 Q CA 1.322 57.148 55.803 0.038 0.000 0.858 64 Q CB -0.223 28.659 28.738 0.239 0.000 0.907 64 Q HN 0.524 nan 8.270 nan 0.000 0.433 65 W N 1.218 122.289 121.300 -0.380 0.000 2.418 65 W HA -0.212 4.447 4.660 -0.000 0.000 0.292 65 W C 2.043 178.453 176.519 -0.182 0.000 1.213 65 W CA 1.871 58.991 57.345 -0.375 0.000 1.283 65 W CB 0.027 29.118 29.460 -0.614 0.000 1.119 65 W HN 0.124 nan 8.180 nan 0.000 0.542 66 K N 1.508 121.700 120.400 -0.346 0.000 2.032 66 K HA -0.233 4.086 4.320 -0.000 0.000 0.209 66 K C 1.816 178.209 176.600 -0.344 0.000 1.048 66 K CA 2.091 58.143 56.287 -0.391 0.000 0.927 66 K CB -1.115 31.263 32.500 -0.203 0.000 0.712 66 K HN 0.358 nan 8.250 nan 0.000 0.441 67 K N -0.136 120.135 120.400 -0.215 0.000 2.217 67 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 67 K C 1.955 178.459 176.600 -0.160 0.000 1.051 67 K CA 1.448 57.645 56.287 -0.149 0.000 0.952 67 K CB 0.179 32.636 32.500 -0.072 0.000 0.736 67 K HN 0.603 nan 8.250 nan 0.000 0.453 68 E N 0.402 120.486 120.200 -0.192 0.000 2.460 68 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 68 E C 1.750 178.187 176.600 -0.271 0.000 1.011 68 E CA 0.004 56.326 56.400 -0.129 0.000 0.912 68 E CB 0.442 30.164 29.700 0.037 0.000 0.953 68 E HN 0.359 nan 8.360 nan 0.000 0.494 69 Q N 0.491 119.897 119.800 -0.657 0.000 2.297 69 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 69 Q C 2.260 178.029 176.000 -0.385 0.000 0.962 69 Q CA 1.166 56.448 55.803 -0.868 0.000 0.879 69 Q CB -0.733 27.038 28.738 -1.611 0.000 0.947 69 Q HN 0.280 nan 8.270 nan 0.000 0.462 70 I N 1.576 121.975 120.570 -0.284 0.000 2.248 70 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 70 I C 2.330 178.386 176.117 -0.101 0.000 1.107 70 I CA 2.323 63.524 61.300 -0.165 0.000 1.373 70 I CB -1.198 36.723 38.000 -0.131 0.000 1.055 70 I HN 0.256 nan 8.210 nan 0.000 0.418 71 K N 0.991 121.341 120.400 -0.083 0.000 2.211 71 K HA 0.143 4.462 4.320 -0.000 0.000 0.204 71 K C 1.201 177.796 176.600 -0.008 0.000 1.047 71 K CA 1.024 57.291 56.287 -0.033 0.000 0.935 71 K CB -0.323 32.171 32.500 -0.010 0.000 0.728 71 K HN 0.723 nan 8.250 nan 0.000 0.452 72 A N 1.075 123.894 122.820 -0.001 0.000 2.302 72 A HA 0.378 4.698 4.320 -0.000 0.000 0.295 72 A C 1.070 178.663 177.584 0.016 0.000 1.235 72 A CA -0.058 52.005 52.037 0.044 0.000 0.876 72 A CB 0.743 19.820 19.000 0.129 0.000 1.133 72 A HN 0.254 nan 8.150 nan 0.000 0.533 73 K N 1.870 122.277 120.400 0.012 0.000 2.005 73 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 73 K C 1.266 177.865 176.600 -0.002 0.000 1.044 73 K CA 1.865 58.149 56.287 -0.006 0.000 0.942 73 K CB -1.311 31.182 32.500 -0.011 0.000 0.727 73 K HN 1.114 nan 8.250 nan 0.000 0.439 74 T N -1.486 113.074 114.554 0.010 0.000 2.828 74 T HA 0.192 4.542 4.350 -0.000 0.000 0.290 74 T C 0.795 175.526 174.700 0.051 0.000 1.019 74 T CA 0.114 62.213 62.100 -0.001 0.000 1.031 74 T CB 1.073 69.933 68.868 -0.014 0.000 1.001 74 T HN 0.372 nan 8.240 nan 0.000 0.531 75 N N -0.399 118.314 118.700 0.021 0.000 2.396 75 N HA -0.008 4.731 4.740 -0.000 0.000 0.180 75 N C 2.045 177.740 175.510 0.308 0.000 1.028 75 N CA 0.317 53.447 53.050 0.133 0.000 0.893 75 N CB -0.146 38.394 38.487 0.088 0.000 0.967 75 N HN 0.602 nan 8.380 nan 0.000 0.440 76 R N 1.416 122.061 120.500 0.242 0.000 2.091 76 R HA -0.146 4.193 4.340 -0.000 0.000 0.238 76 R C 1.419 178.034 176.300 0.525 0.000 1.136 76 R CA 1.524 57.906 56.100 0.471 0.000 0.959 76 R CB 0.022 30.512 30.300 0.317 0.000 0.856 76 R HN 0.341 nan 8.270 nan 0.000 0.437 77 E N -0.097 120.303 120.200 0.333 0.000 2.152 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 77 E C 1.928 178.759 176.600 0.387 0.000 0.983 77 E CA 1.073 57.653 56.400 0.300 0.000 0.818 77 E CB 0.128 29.914 29.700 0.143 0.000 0.758 77 E HN 0.322 nan 8.360 nan 0.000 0.467 78 K N 0.207 120.836 120.400 0.382 0.000 2.097 78 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 78 K C 1.964 178.837 176.600 0.455 0.000 1.049 78 K CA 1.014 57.605 56.287 0.508 0.000 0.933 78 K CB -0.217 32.564 32.500 0.468 0.000 0.717 78 K HN 0.074 nan 8.250 nan 0.000 0.442 79 F N 1.040 121.121 119.950 0.218 0.000 2.075 79 F HA -0.252 4.274 4.527 -0.001 0.000 0.297 79 F C 1.966 177.852 175.800 0.144 0.000 1.113 79 F CA 1.455 59.495 58.000 0.066 0.000 1.218 79 F CB -0.606 38.404 39.000 0.016 0.000 0.984 79 F HN -0.031 nan 8.300 nan 0.000 0.472 80 Y N -0.423 119.991 120.300 0.191 0.000 2.114 80 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 80 Y C 2.368 178.305 175.900 0.062 0.000 1.165 80 Y CA 1.815 59.974 58.100 0.099 0.000 1.148 80 Y CB -0.819 37.740 38.460 0.166 0.000 0.972 80 Y HN 0.156 nan 8.280 nan 0.000 0.504 81 L N -1.499 119.921 121.223 0.328 0.000 2.156 81 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 81 L C 2.128 179.108 176.870 0.183 0.000 1.095 81 L CA 1.385 56.403 54.840 0.296 0.000 0.770 81 L CB -0.713 41.595 42.059 0.415 0.000 0.914 81 L HN 0.253 nan 8.230 nan 0.000 0.439 82 Y N 0.488 120.672 120.300 -0.195 0.000 2.089 82 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 82 Y C 2.416 178.147 175.900 -0.280 0.000 1.139 82 Y CA 2.103 59.833 58.100 -0.617 0.000 1.123 82 Y CB -0.260 37.564 38.460 -1.060 0.000 0.980 82 Y HN 0.313 nan 8.280 nan 0.000 0.493 83 N N 0.565 119.182 118.700 -0.138 0.000 2.137 83 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 83 N C 1.655 177.065 175.510 -0.166 0.000 1.017 83 N CA 1.862 54.820 53.050 -0.154 0.000 0.859 83 N CB -0.404 37.969 38.487 -0.191 0.000 1.002 83 N HN 0.586 nan 8.380 nan 0.000 0.428 84 E N 0.417 120.569 120.200 -0.080 0.000 2.046 84 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 84 E C 1.948 178.492 176.600 -0.093 0.000 0.982 84 E CA 0.483 56.852 56.400 -0.050 0.000 0.800 84 E CB -0.101 29.624 29.700 0.042 0.000 0.756 84 E HN 0.266 nan 8.360 nan 0.000 0.449 85 L N 1.152 122.347 121.223 -0.046 0.000 2.265 85 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 85 L C 2.359 179.105 176.870 -0.206 0.000 1.117 85 L CA 0.436 55.285 54.840 0.014 0.000 0.782 85 L CB -0.352 41.858 42.059 0.251 0.000 0.914 85 L HN 0.084 nan 8.230 nan 0.000 0.441 86 S N 0.629 116.057 115.700 -0.453 0.000 2.359 86 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 86 S C 1.928 176.074 174.600 -0.756 0.000 1.035 86 S CA 1.341 58.969 58.200 -0.953 0.000 1.018 86 S CB -0.395 62.190 63.200 -1.026 0.000 0.876 86 S HN 0.352 nan 8.310 nan 0.000 0.448 87 L N 1.261 122.212 121.223 -0.453 0.000 2.275 87 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 87 L C 2.469 179.201 176.870 -0.229 0.000 1.119 87 L CA 1.389 56.043 54.840 -0.311 0.000 0.790 87 L CB -0.658 41.275 42.059 -0.211 0.000 0.919 87 L HN 0.519 nan 8.230 nan 0.000 0.443 88 T N -6.880 107.556 114.554 -0.196 0.000 3.003 88 T HA 0.044 4.394 4.350 -0.000 0.000 0.261 88 T C 0.881 175.521 174.700 -0.101 0.000 1.003 88 T CA -0.107 61.922 62.100 -0.118 0.000 0.917 88 T CB -0.025 68.807 68.868 -0.060 0.000 1.084 88 T HN 0.026 nan 8.240 nan 0.000 0.522 89 T N 2.764 117.230 114.554 -0.146 0.000 2.918 89 T HA 0.108 4.458 4.350 -0.000 0.000 0.302 89 T C 1.323 175.933 174.700 -0.151 0.000 1.045 89 T CA -0.222 61.828 62.100 -0.082 0.000 1.114 89 T CB 0.791 69.567 68.868 -0.153 0.000 0.965 89 T HN 0.471 nan 8.240 nan 0.000 0.540 90 E N 3.169 123.229 120.200 -0.233 0.000 2.489 90 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 90 E C -0.603 175.766 176.600 -0.385 0.000 1.057 90 E CA 0.334 56.517 56.400 -0.362 0.000 0.866 90 E CB -0.057 29.355 29.700 -0.481 0.000 0.916 90 E HN 0.750 nan 8.360 nan 0.000 0.500 91 Y N -0.264 120.058 120.300 0.038 0.000 2.387 91 Y HA 0.265 4.815 4.550 -0.001 0.000 0.336 91 Y C 0.623 176.549 175.900 0.042 0.000 1.067 91 Y CA -0.724 57.436 58.100 0.100 0.000 1.114 91 Y CB 1.001 39.626 38.460 0.274 0.000 1.208 91 Y HN 0.023 nan 8.280 nan 0.000 0.458 92 Y N 0.636 120.964 120.300 0.046 0.000 2.734 92 Y HA -0.587 3.962 4.550 -0.000 0.000 0.481 92 Y C 1.119 176.822 175.900 -0.329 0.000 1.145 92 Y CA 1.964 59.955 58.100 -0.182 0.000 2.851 92 Y CB -1.537 36.764 38.460 -0.264 0.000 1.011 92 Y HN 0.641 nan 8.280 nan 0.000 0.572 93 Y N 0.936 120.915 120.300 -0.534 0.000 2.333 93 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 93 Y C -0.638 175.011 175.900 -0.418 0.000 1.144 93 Y CA 1.650 59.385 58.100 -0.608 0.000 1.228 93 Y CB -1.495 36.675 38.460 -0.483 0.000 0.985 93 Y HN 0.304 nan 8.280 nan 0.000 0.542 94 P HA -0.124 nan 4.420 nan 0.000 0.223 94 P C 1.026 178.236 177.300 -0.150 0.000 1.151 94 P CA 1.333 64.357 63.100 -0.125 0.000 0.787 94 P CB 0.014 31.671 31.700 -0.072 0.000 0.788 95 L N -0.813 120.287 121.223 -0.205 0.000 2.591 95 L HA 0.002 4.342 4.340 -0.000 0.000 0.228 95 L C 2.201 178.970 176.870 -0.168 0.000 1.133 95 L CA 0.299 55.055 54.840 -0.139 0.000 0.880 95 L CB -0.457 41.511 42.059 -0.153 0.000 1.033 95 L HN -0.053 nan 8.230 nan 0.000 0.450 96 Q N 0.084 119.711 119.800 -0.287 0.000 2.084 96 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 96 Q C 1.738 177.650 176.000 -0.147 0.000 0.978 96 Q CA 1.241 56.869 55.803 -0.292 0.000 0.844 96 Q CB -0.322 28.187 28.738 -0.382 0.000 0.898 96 Q HN 0.597 nan 8.270 nan 0.000 0.426 97 N N 0.792 119.419 118.700 -0.123 0.000 2.061 97 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 97 N C 1.730 177.264 175.510 0.040 0.000 1.030 97 N CA 1.639 54.662 53.050 -0.046 0.000 0.856 97 N CB -0.143 38.315 38.487 -0.047 0.000 1.023 97 N HN 0.246 nan 8.380 nan 0.000 0.424 98 A N 1.362 124.238 122.820 0.094 0.000 1.897 98 A HA -0.009 4.310 4.320 -0.000 0.000 0.215 98 A C 2.323 179.991 177.584 0.140 0.000 1.181 98 A CA 0.707 52.842 52.037 0.164 0.000 0.620 98 A CB -0.556 18.642 19.000 0.330 0.000 0.821 98 A HN 0.178 nan 8.150 nan 0.000 0.443 99 I N -0.359 120.318 120.570 0.179 0.000 2.361 99 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 99 I C 2.227 178.438 176.117 0.157 0.000 1.133 99 I CA 1.127 62.539 61.300 0.186 0.000 1.413 99 I CB -0.275 37.739 38.000 0.022 0.000 1.073 99 I HN 0.315 nan 8.210 nan 0.000 0.424 100 I N 0.501 121.119 120.570 0.080 0.000 2.163 100 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 100 I C 2.477 178.678 176.117 0.139 0.000 1.081 100 I CA 1.495 62.853 61.300 0.097 0.000 1.353 100 I CB -0.336 37.698 38.000 0.057 0.000 1.054 100 I HN 0.181 nan 8.210 nan 0.000 0.407 101 E N 0.322 120.587 120.200 0.109 0.000 2.085 101 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 101 E C 2.094 178.729 176.600 0.059 0.000 0.994 101 E CA 1.557 58.018 56.400 0.102 0.000 0.801 101 E CB -0.215 29.567 29.700 0.137 0.000 0.743 101 E HN 0.418 nan 8.360 nan 0.000 0.453 102 F N 0.191 120.002 119.950 -0.231 0.000 2.102 102 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 102 F C 2.263 178.037 175.800 -0.044 0.000 1.105 102 F CA 1.559 59.285 58.000 -0.456 0.000 1.239 102 F CB -0.213 38.297 39.000 -0.817 0.000 0.991 102 F HN 0.019 nan 8.300 nan 0.000 0.474 103 Y N 1.095 121.439 120.300 0.074 0.000 2.145 103 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 103 Y C 2.695 178.673 175.900 0.129 0.000 1.145 103 Y CA 2.135 60.294 58.100 0.098 0.000 1.148 103 Y CB -0.759 37.788 38.460 0.144 0.000 0.981 103 Y HN 0.148 nan 8.280 nan 0.000 0.507 104 T N -2.152 112.541 114.554 0.233 0.000 3.155 104 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 104 T C 1.332 176.023 174.700 -0.015 0.000 1.160 104 T CA 1.248 63.482 62.100 0.224 0.000 1.075 104 T CB -0.238 68.737 68.868 0.178 0.000 0.921 104 T HN 0.653 nan 8.240 nan 0.000 0.533 105 E N -0.672 119.398 120.200 -0.217 0.000 2.364 105 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 105 E C 0.561 176.704 176.600 -0.761 0.000 0.888 105 E CA -0.118 55.997 56.400 -0.475 0.000 0.989 105 E CB 0.383 29.786 29.700 -0.495 0.000 0.985 105 E HN 0.633 nan 8.360 nan 0.000 0.499 106 Y N -0.815 119.150 120.300 -0.559 0.000 2.500 106 Y HA 0.100 4.650 4.550 -0.000 0.000 0.246 106 Y C 1.214 176.816 175.900 -0.496 0.000 1.146 106 Y CA -0.318 57.451 58.100 -0.551 0.000 1.230 106 Y CB 0.135 38.174 38.460 -0.702 0.000 1.214 106 Y HN 0.206 nan 8.280 nan 0.000 0.526 107 Y N -0.449 119.565 120.300 -0.477 0.000 2.256 107 Y HA -0.114 4.435 4.550 -0.001 0.000 0.288 107 Y C 2.070 177.806 175.900 -0.274 0.000 1.155 107 Y CA 1.301 59.047 58.100 -0.591 0.000 1.203 107 Y CB -0.958 36.919 38.460 -0.972 0.000 0.980 107 Y HN -0.064 nan 8.280 nan 0.000 0.530 108 K N 1.477 121.504 120.400 -0.622 0.000 1.973 108 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 108 K C 1.480 177.984 176.600 -0.160 0.000 1.047 108 K CA 1.617 57.689 56.287 -0.359 0.000 0.937 108 K CB -1.933 30.287 32.500 -0.467 0.000 0.721 108 K HN 0.623 nan 8.250 nan 0.000 0.440 109 T N -0.750 113.712 114.554 -0.154 0.000 2.734 109 T HA 0.262 4.612 4.350 -0.000 0.000 0.269 109 T C 1.213 175.902 174.700 -0.018 0.000 0.964 109 T CA 0.583 62.650 62.100 -0.056 0.000 1.226 109 T CB -0.897 67.974 68.868 0.005 0.000 0.910 109 T HN 0.657 nan 8.240 nan 0.000 0.534 110 N N 3.426 122.122 118.700 -0.007 0.000 2.137 110 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 110 N C 2.307 177.833 175.510 0.027 0.000 1.017 110 N CA 2.017 55.076 53.050 0.015 0.000 0.859 110 N CB -0.996 37.501 38.487 0.016 0.000 1.002 110 N HN 0.800 nan 8.380 nan 0.000 0.428 111 S N -0.183 115.531 115.700 0.023 0.000 2.368 111 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 111 S C 1.821 176.445 174.600 0.039 0.000 1.044 111 S CA 1.754 59.971 58.200 0.029 0.000 1.062 111 S CB -0.335 62.880 63.200 0.025 0.000 0.931 111 S HN 0.508 nan 8.310 nan 0.000 0.440 112 I N 1.956 122.546 120.570 0.033 0.000 2.233 112 I HA -0.045 4.124 4.170 -0.000 0.000 0.243 112 I C 2.383 178.553 176.117 0.089 0.000 1.093 112 I CA 1.298 62.625 61.300 0.045 0.000 1.380 112 I CB -2.168 35.813 38.000 -0.031 0.000 1.067 112 I HN 0.393 nan 8.210 nan 0.000 0.413 113 N N 1.339 120.080 118.700 0.069 0.000 2.132 113 N HA -0.254 4.485 4.740 -0.000 0.000 0.191 113 N C 1.899 177.489 175.510 0.133 0.000 1.015 113 N CA 2.247 55.364 53.050 0.111 0.000 0.864 113 N CB -0.026 38.507 38.487 0.078 0.000 1.006 113 N HN 0.493 nan 8.380 nan 0.000 0.430 114 E N 0.804 121.060 120.200 0.094 0.000 2.051 114 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 114 E C 1.889 178.544 176.600 0.092 0.000 0.991 114 E CA 1.658 58.108 56.400 0.083 0.000 0.799 114 E CB -0.730 29.005 29.700 0.059 0.000 0.748 114 E HN 0.573 nan 8.360 nan 0.000 0.449 115 K N -0.738 119.720 120.400 0.097 0.000 2.148 115 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 115 K C 2.414 179.098 176.600 0.140 0.000 1.050 115 K CA 1.356 57.703 56.287 0.101 0.000 0.942 115 K CB -0.110 32.448 32.500 0.097 0.000 0.724 115 K HN 0.236 nan 8.250 nan 0.000 0.446 116 M N 0.786 120.505 119.600 0.197 0.000 2.086 116 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 116 M C 2.493 178.921 176.300 0.213 0.000 1.067 116 M CA 2.034 57.493 55.300 0.266 0.000 1.116 116 M CB -1.866 30.977 32.600 0.406 0.000 1.348 116 M HN 0.363 nan 8.290 nan 0.000 0.407 117 N N 0.717 119.528 118.700 0.184 0.000 2.084 117 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 117 N C 1.976 177.545 175.510 0.098 0.000 1.030 117 N CA 2.417 55.549 53.050 0.136 0.000 0.849 117 N CB -0.810 37.746 38.487 0.116 0.000 1.012 117 N HN 0.352 nan 8.380 nan 0.000 0.423 118 K N 0.283 120.732 120.400 0.081 0.000 2.020 118 K HA -0.029 4.291 4.320 -0.000 0.000 0.212 118 K C 2.280 178.900 176.600 0.033 0.000 1.050 118 K CA 1.578 57.892 56.287 0.045 0.000 0.929 118 K CB -1.044 31.477 32.500 0.035 0.000 0.714 118 K HN 0.603 nan 8.250 nan 0.000 0.443 119 L N 0.453 121.714 121.223 0.064 0.000 1.994 119 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 119 L C 3.208 180.165 176.870 0.145 0.000 1.071 119 L CA 2.295 57.171 54.840 0.061 0.000 0.745 119 L CB -0.586 41.568 42.059 0.158 0.000 0.892 119 L HN 0.511 nan 8.230 nan 0.000 0.431 120 Q N 0.035 119.967 119.800 0.221 0.000 2.096 120 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 120 Q C 2.020 178.126 176.000 0.178 0.000 0.982 120 Q CA 1.799 57.755 55.803 0.255 0.000 0.850 120 Q CB 0.045 28.869 28.738 0.145 0.000 0.901 120 Q HN 0.471 nan 8.270 nan 0.000 0.422 121 N N 0.304 119.060 118.700 0.094 0.000 2.137 121 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 121 N C 1.878 177.400 175.510 0.020 0.000 1.017 121 N CA 2.138 55.219 53.050 0.050 0.000 0.859 121 N CB -0.524 37.974 38.487 0.019 0.000 1.002 121 N HN 0.366 nan 8.380 nan 0.000 0.428 122 K N 0.670 121.038 120.400 -0.054 0.000 2.057 122 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 122 K C 2.061 178.563 176.600 -0.163 0.000 1.049 122 K CA 1.411 57.599 56.287 -0.165 0.000 0.931 122 K CB -1.410 30.899 32.500 -0.317 0.000 0.714 122 K HN 0.369 nan 8.250 nan 0.000 0.440 123 Y N 0.628 120.928 120.300 0.001 0.000 2.242 123 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 123 Y C 2.308 178.319 175.900 0.185 0.000 1.137 123 Y CA 1.035 59.168 58.100 0.056 0.000 1.181 123 Y CB -0.022 38.397 38.460 -0.068 0.000 0.989 123 Y HN 0.076 nan 8.280 nan 0.000 0.527 124 I N -0.098 120.649 120.570 0.295 0.000 2.439 124 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 124 I C 1.941 178.224 176.117 0.276 0.000 1.139 124 I CA 1.523 62.992 61.300 0.282 0.000 1.438 124 I CB -0.755 37.353 38.000 0.180 0.000 1.085 124 I HN 0.276 nan 8.210 nan 0.000 0.427 125 D N 1.843 122.344 120.400 0.168 0.000 2.126 125 D HA -0.252 4.387 4.640 -0.000 0.000 0.190 125 D C 2.226 178.624 176.300 0.163 0.000 1.001 125 D CA 2.081 56.164 54.000 0.139 0.000 0.841 125 D CB 0.137 40.964 40.800 0.046 0.000 0.949 125 D HN 0.279 nan 8.370 nan 0.000 0.446 126 A N -0.609 122.248 122.820 0.062 0.000 1.909 126 A HA -0.287 4.032 4.320 -0.000 0.000 0.221 126 A C 2.269 179.746 177.584 -0.178 0.000 1.223 126 A CA 2.161 54.113 52.037 -0.142 0.000 0.658 126 A CB -1.655 17.013 19.000 -0.554 0.000 0.831 126 A HN 0.575 nan 8.150 nan 0.000 0.462 127 Y N -1.616 118.623 120.300 -0.101 0.000 2.200 127 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 127 Y C 2.486 178.553 175.900 0.278 0.000 1.137 127 Y CA 1.882 60.019 58.100 0.063 0.000 1.163 127 Y CB -0.685 37.932 38.460 0.262 0.000 0.988 127 Y HN 0.636 nan 8.280 nan 0.000 0.518 128 H N -0.474 118.810 119.070 0.357 0.000 2.319 128 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 128 H C 2.197 177.672 175.328 0.244 0.000 1.092 128 H CA 2.261 58.489 56.048 0.301 0.000 1.302 128 H CB -0.387 29.490 29.762 0.192 0.000 1.373 128 H HN 0.060 nan 8.280 nan 0.000 0.497 129 V N 0.651 120.748 119.914 0.304 0.000 2.220 129 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 129 V C 2.404 178.594 176.094 0.161 0.000 1.056 129 V CA 1.930 64.352 62.300 0.203 0.000 1.016 129 V CB -0.627 31.292 31.823 0.161 0.000 0.639 129 V HN 0.432 nan 8.190 nan 0.000 0.446 130 I N -0.393 120.246 120.570 0.113 0.000 2.091 130 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 130 I C 2.334 178.544 176.117 0.154 0.000 1.046 130 I CA 1.903 63.246 61.300 0.071 0.000 1.306 130 I CB -1.624 36.309 38.000 -0.113 0.000 1.018 130 I HN 0.234 nan 8.210 nan 0.000 0.404 131 F N 0.778 120.863 119.950 0.224 0.000 2.186 131 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 131 F C 2.528 178.483 175.800 0.258 0.000 1.090 131 F CA 1.409 59.543 58.000 0.223 0.000 1.307 131 F CB -0.695 38.277 39.000 -0.047 0.000 1.019 131 F HN 0.083 nan 8.300 nan 0.000 0.489 132 K N 0.429 120.975 120.400 0.245 0.000 1.985 132 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 132 K C 2.104 178.798 176.600 0.157 0.000 1.047 132 K CA 1.578 57.947 56.287 0.138 0.000 0.932 132 K CB -0.089 32.453 32.500 0.071 0.000 0.716 132 K HN 0.040 nan 8.250 nan 0.000 0.439 133 E N -0.013 120.269 120.200 0.137 0.000 2.065 133 E HA -0.204 4.145 4.350 -0.000 0.000 0.201 133 E C 2.078 178.695 176.600 0.029 0.000 1.016 133 E CA 1.618 58.062 56.400 0.075 0.000 0.818 133 E CB -0.828 28.908 29.700 0.061 0.000 0.749 133 E HN 0.588 nan 8.360 nan 0.000 0.453 134 G N 1.803 110.650 108.800 0.077 0.000 2.469 134 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 134 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 134 G C 1.581 176.278 174.900 -0.338 0.000 1.136 134 G CA 0.964 45.895 45.100 -0.281 0.000 0.759 134 G HN 0.163 nan 8.290 nan 0.000 0.562 135 N N 0.433 119.211 118.700 0.131 0.000 2.058 135 N HA -0.012 4.728 4.740 -0.000 0.000 0.191 135 N C 2.343 177.857 175.510 0.006 0.000 1.037 135 N CA 0.765 53.889 53.050 0.125 0.000 0.848 135 N CB -0.420 38.188 38.487 0.202 0.000 1.021 135 N HN 0.297 nan 8.380 nan 0.000 0.422 136 L N 0.577 121.808 121.223 0.012 0.000 2.191 136 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 136 L C 0.536 177.376 176.870 -0.050 0.000 1.103 136 L CA 0.833 55.668 54.840 -0.008 0.000 0.769 136 L CB -0.326 41.739 42.059 0.010 0.000 0.908 136 L HN 0.121 nan 8.230 nan 0.000 0.438 137 N N 0.435 119.076 118.700 -0.099 0.000 2.295 137 N HA 0.103 4.843 4.740 -0.000 0.000 0.221 137 N C 1.166 176.567 175.510 -0.181 0.000 1.129 137 N CA 0.752 53.724 53.050 -0.130 0.000 0.836 137 N CB 0.643 39.045 38.487 -0.143 0.000 1.040 137 N HN 0.316 nan 8.380 nan 0.000 0.494 138 G N 1.160 109.859 108.800 -0.168 0.000 2.225 138 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.267 138 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.267 138 G C 0.787 175.551 174.900 -0.226 0.000 1.024 138 G CA 0.509 45.518 45.100 -0.151 0.000 0.784 138 G HN 0.472 nan 8.290 nan 0.000 0.507 139 E N -1.971 117.953 120.200 -0.460 0.000 2.250 139 E HA 0.216 4.565 4.350 -0.000 0.000 0.192 139 E C 0.847 177.234 176.600 -0.355 0.000 0.986 139 E CA 1.034 57.071 56.400 -0.604 0.000 0.849 139 E CB 0.203 29.182 29.700 -1.202 0.000 0.797 139 E HN 0.879 nan 8.360 nan 0.000 0.482 140 W N -1.237 120.069 121.300 0.010 0.000 2.982 140 W HA 0.608 5.268 4.660 -0.000 0.000 0.344 140 W C -1.164 175.351 176.519 -0.006 0.000 1.215 140 W CA -1.144 56.200 57.345 -0.002 0.000 1.182 140 W CB 0.230 29.691 29.460 0.001 0.000 1.437 140 W HN -0.234 nan 8.180 nan 0.000 0.570 141 S N 0.660 116.527 115.700 0.277 0.000 2.498 141 S HA 0.804 5.274 4.470 -0.000 0.000 0.324 141 S C -0.664 173.997 174.600 0.101 0.000 1.071 141 S CA -0.247 58.050 58.200 0.162 0.000 1.113 141 S CB -0.014 63.231 63.200 0.076 0.000 0.976 141 S HN 1.728 nan 8.310 nan 0.000 0.462 142 I N 2.117 122.746 120.570 0.098 0.000 2.411 142 I HA 0.515 4.685 4.170 -0.000 0.000 0.284 142 I C 0.582 176.681 176.117 -0.029 0.000 1.012 142 I CA -1.091 60.188 61.300 -0.036 0.000 1.119 142 I CB 0.511 38.430 38.000 -0.134 0.000 1.261 142 I HN 0.701 nan 8.210 nan 0.000 0.448 143 N N 2.092 120.764 118.700 -0.046 0.000 2.022 143 N HA -0.092 4.648 4.740 -0.000 0.000 0.194 143 N C 0.495 175.983 175.510 -0.037 0.000 1.057 143 N CA 1.816 54.848 53.050 -0.030 0.000 0.849 143 N CB 0.157 38.624 38.487 -0.032 0.000 1.044 143 N HN 0.829 nan 8.380 nan 0.000 0.424 144 D N 1.105 121.467 120.400 -0.063 0.000 2.456 144 D HA 0.147 4.786 4.640 -0.000 0.000 0.219 144 D C 0.963 177.204 176.300 -0.097 0.000 1.126 144 D CA -0.157 53.811 54.000 -0.053 0.000 0.890 144 D CB 1.103 41.875 40.800 -0.047 0.000 1.025 144 D HN -0.197 nan 8.370 nan 0.000 0.511 145 V N 4.237 124.107 119.914 -0.073 0.000 2.283 145 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 145 V C 1.848 177.926 176.094 -0.027 0.000 1.039 145 V CA 1.354 63.568 62.300 -0.144 0.000 1.016 145 V CB -0.445 31.236 31.823 -0.237 0.000 0.650 145 V HN 0.500 nan 8.190 nan 0.000 0.449 146 N N 1.008 119.794 118.700 0.143 0.000 2.132 146 N HA -0.200 4.539 4.740 -0.000 0.000 0.191 146 N C 1.753 177.304 175.510 0.069 0.000 1.015 146 N CA 1.693 54.856 53.050 0.188 0.000 0.864 146 N CB -0.454 38.120 38.487 0.144 0.000 1.006 146 N HN 0.518 nan 8.380 nan 0.000 0.430 147 A N 0.312 123.135 122.820 0.006 0.000 1.855 147 A HA -0.052 4.267 4.320 -0.000 0.000 0.215 147 A C 2.340 179.889 177.584 -0.059 0.000 1.191 147 A CA 1.285 53.307 52.037 -0.024 0.000 0.613 147 A CB -0.814 18.162 19.000 -0.039 0.000 0.829 147 A HN 0.116 nan 8.150 nan 0.000 0.442 148 V N 0.017 119.840 119.914 -0.152 0.000 2.515 148 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 148 V C 2.743 178.710 176.094 -0.212 0.000 1.058 148 V CA 2.096 64.245 62.300 -0.252 0.000 1.064 148 V CB -0.712 30.758 31.823 -0.589 0.000 0.675 148 V HN 0.539 nan 8.190 nan 0.000 0.461 149 S N -0.446 115.186 115.700 -0.113 0.000 2.359 149 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 149 S C 2.054 176.669 174.600 0.025 0.000 1.035 149 S CA 1.521 59.801 58.200 0.135 0.000 1.018 149 S CB -0.256 63.123 63.200 0.298 0.000 0.876 149 S HN 0.544 nan 8.310 nan 0.000 0.448 150 K N 0.549 120.959 120.400 0.017 0.000 2.057 150 K HA -0.011 4.308 4.320 -0.000 0.000 0.207 150 K C 2.055 178.622 176.600 -0.055 0.000 1.049 150 K CA 1.164 57.444 56.287 -0.012 0.000 0.931 150 K CB -0.377 32.127 32.500 0.007 0.000 0.714 150 K HN 0.335 nan 8.250 nan 0.000 0.440 151 I N 0.932 121.484 120.570 -0.029 0.000 2.179 151 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 151 I C 2.503 178.575 176.117 -0.075 0.000 1.088 151 I CA 1.133 62.433 61.300 -0.001 0.000 1.357 151 I CB -0.408 37.650 38.000 0.096 0.000 1.051 151 I HN 0.137 nan 8.210 nan 0.000 0.409 152 A N 0.923 123.666 122.820 -0.128 0.000 1.849 152 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 152 A C 2.542 179.810 177.584 -0.527 0.000 1.202 152 A CA 2.423 54.274 52.037 -0.309 0.000 0.629 152 A CB -1.251 17.724 19.000 -0.042 0.000 0.834 152 A HN 0.438 nan 8.150 nan 0.000 0.447 153 A N -0.501 121.847 122.820 -0.787 0.000 1.978 153 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 153 A C 1.917 179.401 177.584 -0.167 0.000 1.170 153 A CA 1.950 53.641 52.037 -0.576 0.000 0.636 153 A CB -0.603 18.224 19.000 -0.289 0.000 0.810 153 A HN 0.601 nan 8.150 nan 0.000 0.448 154 N N 0.019 118.633 118.700 -0.145 0.000 2.290 154 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 154 N C 1.928 177.383 175.510 -0.091 0.000 1.016 154 N CA 1.316 54.320 53.050 -0.076 0.000 0.871 154 N CB -0.587 37.868 38.487 -0.054 0.000 0.987 154 N HN 0.422 nan 8.380 nan 0.000 0.431 155 A N 0.987 123.722 122.820 -0.141 0.000 1.908 155 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 155 A C 2.456 179.810 177.584 -0.383 0.000 1.181 155 A CA 1.479 53.383 52.037 -0.221 0.000 0.627 155 A CB -0.782 18.105 19.000 -0.188 0.000 0.818 155 A HN 0.090 nan 8.150 nan 0.000 0.445 156 V N 0.698 120.399 119.914 -0.356 0.000 2.270 156 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 156 V C 2.433 178.432 176.094 -0.159 0.000 1.043 156 V CA 2.157 64.261 62.300 -0.326 0.000 1.014 156 V CB -1.110 30.650 31.823 -0.104 0.000 0.645 156 V HN 0.693 nan 8.190 nan 0.000 0.447 157 N N 1.084 119.778 118.700 -0.011 0.000 2.258 157 N HA -0.140 4.600 4.740 -0.000 0.000 0.187 157 N C 1.761 177.238 175.510 -0.055 0.000 1.012 157 N CA 1.685 54.770 53.050 0.059 0.000 0.870 157 N CB -0.517 38.005 38.487 0.058 0.000 0.977 157 N HN 0.448 nan 8.380 nan 0.000 0.434 158 G N 0.577 109.367 108.800 -0.017 0.000 2.433 158 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 158 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 158 G C 1.646 176.602 174.900 0.094 0.000 1.186 158 G CA 0.738 45.931 45.100 0.155 0.000 0.779 158 G HN 0.376 nan 8.290 nan 0.000 0.543 159 I N 0.483 121.003 120.570 -0.084 0.000 2.286 159 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 159 I C 2.767 178.818 176.117 -0.112 0.000 1.115 159 I CA 0.537 61.768 61.300 -0.115 0.000 1.392 159 I CB -0.252 37.597 38.000 -0.251 0.000 1.065 159 I HN 0.031 nan 8.210 nan 0.000 0.418 160 V N 0.705 120.525 119.914 -0.157 0.000 2.307 160 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 160 V C 2.610 178.612 176.094 -0.153 0.000 1.045 160 V CA 2.539 64.733 62.300 -0.178 0.000 1.024 160 V CB -0.941 30.734 31.823 -0.248 0.000 0.651 160 V HN 0.636 nan 8.190 nan 0.000 0.449 161 T N -2.862 111.536 114.554 -0.260 0.000 3.051 161 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 161 T C 1.353 175.754 174.700 -0.498 0.000 1.085 161 T CA 0.581 62.425 62.100 -0.428 0.000 1.109 161 T CB -0.282 68.191 68.868 -0.658 0.000 0.921 161 T HN 0.384 nan 8.240 nan 0.000 0.488 162 F N 1.021 120.955 119.950 -0.027 0.000 2.721 162 F HA 0.375 4.902 4.527 -0.000 0.000 0.301 162 F C 1.908 177.704 175.800 -0.006 0.000 1.096 162 F CA -0.312 57.676 58.000 -0.020 0.000 1.308 162 F CB 0.611 39.587 39.000 -0.039 0.000 1.086 162 F HN 0.128 nan 8.300 nan 0.000 0.587 163 T N -0.161 114.455 114.554 0.103 0.000 3.242 163 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 163 T C 1.347 176.065 174.700 0.030 0.000 0.946 163 T CA -0.084 62.050 62.100 0.055 0.000 0.944 163 T CB -0.607 68.269 68.868 0.012 0.000 1.122 163 T HN 0.337 nan 8.240 nan 0.000 0.546 164 H N 1.440 120.487 119.070 -0.039 0.000 2.300 164 H HA 0.083 4.639 4.556 -0.000 0.000 0.302 164 H C 1.071 176.370 175.328 -0.049 0.000 1.049 164 H CA 1.810 57.819 56.048 -0.066 0.000 1.254 164 H CB 0.134 29.849 29.762 -0.078 0.000 1.396 164 H HN 0.516 nan 8.280 nan 0.000 0.518 165 E N 1.835 122.001 120.200 -0.056 0.000 1.892 165 E HA 0.253 4.602 4.350 -0.000 0.000 0.271 165 E C 0.404 176.958 176.600 -0.076 0.000 1.146 165 E CA -0.215 56.114 56.400 -0.119 0.000 1.096 165 E CB -0.263 29.491 29.700 0.090 0.000 1.155 165 E HN 0.757 nan 8.360 nan 0.000 0.458 166 Q N -0.515 119.216 119.800 -0.116 0.000 2.920 166 Q HA 0.349 4.689 4.340 -0.000 0.000 0.313 166 Q C -0.314 175.640 176.000 -0.077 0.000 0.976 166 Q CA -0.745 55.017 55.803 -0.069 0.000 0.678 166 Q CB 0.626 29.338 28.738 -0.043 0.000 3.697 166 Q HN 0.236 nan 8.270 nan 0.000 0.280 167 N N 0.292 118.957 118.700 -0.059 0.000 2.444 167 N HA 0.239 4.979 4.740 -0.000 0.000 0.262 167 N C -0.275 175.199 175.510 -0.061 0.000 0.974 167 N CA -0.356 52.663 53.050 -0.053 0.000 0.933 167 N CB 1.311 39.779 38.487 -0.032 0.000 1.137 167 N HN 0.767 nan 8.380 nan 0.000 0.498 168 I N 3.151 123.678 120.570 -0.071 0.000 2.614 168 I HA -0.181 3.988 4.170 -0.000 0.000 0.258 168 I C 0.818 176.905 176.117 -0.050 0.000 1.189 168 I CA 0.883 62.137 61.300 -0.076 0.000 1.462 168 I CB 0.102 38.051 38.000 -0.084 0.000 1.092 168 I HN 0.497 nan 8.210 nan 0.000 0.442 169 N N 0.726 119.405 118.700 -0.034 0.000 2.216 169 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 169 N C 1.703 177.207 175.510 -0.010 0.000 1.017 169 N CA 0.960 53.999 53.050 -0.018 0.000 0.861 169 N CB -0.308 38.173 38.487 -0.011 0.000 0.986 169 N HN 0.375 nan 8.380 nan 0.000 0.428 170 E N 1.133 121.324 120.200 -0.015 0.000 2.107 170 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 170 E C 1.993 178.587 176.600 -0.010 0.000 0.982 170 E CA 0.447 56.843 56.400 -0.006 0.000 0.809 170 E CB -0.002 29.693 29.700 -0.008 0.000 0.756 170 E HN 0.310 nan 8.360 nan 0.000 0.459 171 R N 0.383 120.865 120.500 -0.031 0.000 2.094 171 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 171 R C 2.542 178.823 176.300 -0.031 0.000 1.137 171 R CA 1.504 57.578 56.100 -0.044 0.000 0.943 171 R CB -0.423 29.831 30.300 -0.077 0.000 0.850 171 R HN 0.161 nan 8.270 nan 0.000 0.433 172 I N 0.739 121.293 120.570 -0.026 0.000 2.264 172 I HA -0.308 3.861 4.170 -0.000 0.000 0.248 172 I C 2.594 178.729 176.117 0.031 0.000 1.111 172 I CA 1.251 62.549 61.300 -0.004 0.000 1.382 172 I CB -0.257 37.743 38.000 0.000 0.000 1.060 172 I HN 0.190 nan 8.210 nan 0.000 0.418 173 K N 1.289 121.707 120.400 0.030 0.000 2.001 173 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 173 K C 2.215 178.854 176.600 0.065 0.000 1.048 173 K CA 1.394 57.711 56.287 0.050 0.000 0.932 173 K CB -0.113 32.409 32.500 0.037 0.000 0.715 173 K HN 0.256 nan 8.250 nan 0.000 0.437 174 L N 0.631 121.883 121.223 0.049 0.000 2.042 174 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 174 L C 2.738 179.663 176.870 0.091 0.000 1.076 174 L CA 1.008 55.886 54.840 0.063 0.000 0.749 174 L CB -0.372 41.709 42.059 0.036 0.000 0.893 174 L HN 0.318 nan 8.230 nan 0.000 0.432 175 M N 0.300 119.936 119.600 0.060 0.000 2.108 175 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 175 M C 1.826 178.214 176.300 0.147 0.000 1.066 175 M CA 1.805 57.147 55.300 0.069 0.000 1.107 175 M CB -0.475 32.123 32.600 -0.003 0.000 1.356 175 M HN 0.139 nan 8.290 nan 0.000 0.406 176 N N -0.227 118.561 118.700 0.146 0.000 2.354 176 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 176 N C 1.607 177.239 175.510 0.204 0.000 1.021 176 N CA 0.876 54.051 53.050 0.209 0.000 0.887 176 N CB -0.311 38.339 38.487 0.271 0.000 0.974 176 N HN 0.314 nan 8.380 nan 0.000 0.437 177 K N 0.756 121.261 120.400 0.175 0.000 2.097 177 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 177 K C 1.768 178.463 176.600 0.159 0.000 1.050 177 K CA 0.595 56.976 56.287 0.157 0.000 0.938 177 K CB -0.485 32.095 32.500 0.133 0.000 0.718 177 K HN 0.095 nan 8.250 nan 0.000 0.442 178 F N 0.749 120.733 119.950 0.057 0.000 2.051 178 F HA -0.186 4.341 4.527 -0.001 0.000 0.296 178 F C 1.933 177.793 175.800 0.100 0.000 1.122 178 F CA 2.061 60.101 58.000 0.067 0.000 1.201 178 F CB -0.808 38.201 39.000 0.016 0.000 0.978 178 F HN -0.008 nan 8.300 nan 0.000 0.472 179 S N 0.314 115.957 115.700 -0.095 0.000 2.387 179 S HA -0.325 4.145 4.470 -0.000 0.000 0.230 179 S C 1.995 176.434 174.600 -0.269 0.000 1.035 179 S CA 1.598 59.638 58.200 -0.266 0.000 1.014 179 S CB -0.666 62.217 63.200 -0.528 0.000 0.836 179 S HN 0.620 nan 8.310 nan 0.000 0.466 180 Q N 0.694 120.403 119.800 -0.152 0.000 1.990 180 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 180 Q C 2.204 178.216 176.000 0.021 0.000 0.980 180 Q CA 1.381 57.223 55.803 0.065 0.000 0.832 180 Q CB -0.267 28.597 28.738 0.211 0.000 0.897 180 Q HN 0.521 nan 8.270 nan 0.000 0.427 181 I N 0.386 120.950 120.570 -0.009 0.000 2.151 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 181 I C 2.282 178.348 176.117 -0.086 0.000 1.080 181 I CA 1.343 62.629 61.300 -0.024 0.000 1.339 181 I CB -0.363 37.643 38.000 0.008 0.000 1.039 181 I HN 0.244 nan 8.210 nan 0.000 0.409 182 F N 1.152 120.880 119.950 -0.370 0.000 2.102 182 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 182 F C 2.238 177.881 175.800 -0.263 0.000 1.105 182 F CA 1.643 59.407 58.000 -0.392 0.000 1.239 182 F CB -0.179 38.406 39.000 -0.691 0.000 0.991 182 F HN -0.125 nan 8.300 nan 0.000 0.474 183 L N -0.213 120.949 121.223 -0.103 0.000 2.056 183 L HA -0.223 4.116 4.340 -0.000 0.000 0.207 183 L C 1.706 178.511 176.870 -0.108 0.000 1.078 183 L CA 1.780 56.523 54.840 -0.162 0.000 0.749 183 L CB -0.802 41.273 42.059 0.027 0.000 0.901 183 L HN 0.133 nan 8.230 nan 0.000 0.433 184 N N -0.247 118.428 118.700 -0.042 0.000 2.512 184 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 184 N C 1.800 177.253 175.510 -0.094 0.000 1.073 184 N CA 0.687 53.723 53.050 -0.023 0.000 0.911 184 N CB -0.051 38.451 38.487 0.024 0.000 0.964 184 N HN 0.301 nan 8.380 nan 0.000 0.447 185 G N 1.142 109.824 108.800 -0.197 0.000 2.421 185 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 185 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 185 G C 0.490 175.224 174.900 -0.277 0.000 1.171 185 G CA 0.497 45.441 45.100 -0.260 0.000 0.775 185 G HN 0.223 nan 8.290 nan 0.000 0.543 186 L N -0.599 120.409 121.223 -0.359 0.000 2.417 186 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 186 L C 0.062 176.864 176.870 -0.114 0.000 1.158 186 L CA -0.459 54.215 54.840 -0.277 0.000 0.819 186 L CB 1.392 43.215 42.059 -0.394 0.000 1.112 186 L HN 0.076 nan 8.230 nan 0.000 0.458 187 S N 0.000 115.663 115.700 -0.062 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 187 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517