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 2wv4_1_B DATA FIRST_RESID 6 DATA SEQUENCE TDLQKMVMGN TKPVELILDG KTVAICCATG VFGTAYLVPR HLFAEKYDKI DATA SEQUENCE MLDGRAMTDS DYRVFEFEIK VKXXXMLSDA ALMVLHRGNK VRDITKHFRD DATA SEQUENCE TARMKKGTPV VGVVNNADVG RLIFSGEALT YKDIVVLMDG DTMPGLFAYK DATA SEQUENCE AATRAGYAGG AVLAXXXADT FIVGTHSAGG NGVGYCSCVS RSMLQKMKAH DATA SEQUENCE VD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.657 174.700 -0.071 0.000 1.109 6 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 6 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 7 D N 1.573 121.935 120.400 -0.064 0.000 2.264 7 D HA 0.248 4.883 4.640 -0.009 0.000 0.208 7 D C 2.544 178.787 176.300 -0.095 0.000 0.966 7 D CA 1.751 55.716 54.000 -0.059 0.000 0.864 7 D CB -0.356 40.425 40.800 -0.032 0.000 0.933 7 D HN 1.076 nan 8.370 nan 0.000 0.499 8 L N -0.441 120.691 121.223 -0.151 0.000 2.005 8 L HA 0.220 4.555 4.340 -0.009 0.000 0.207 8 L C 3.173 179.933 176.870 -0.183 0.000 1.072 8 L CA 2.836 57.528 54.840 -0.247 0.000 0.744 8 L CB -1.928 39.921 42.059 -0.349 0.000 0.895 8 L HN 0.659 nan 8.230 nan 0.000 0.433 9 Q N -0.093 119.615 119.800 -0.154 0.000 2.248 9 Q HA -0.220 4.115 4.340 -0.009 0.000 0.208 9 Q C 2.462 178.397 176.000 -0.108 0.000 0.984 9 Q CA 3.812 59.532 55.803 -0.138 0.000 0.875 9 Q CB -1.384 27.280 28.738 -0.123 0.000 0.910 9 Q HN 0.994 nan 8.270 nan 0.000 0.433 10 K N 0.153 120.499 120.400 -0.090 0.000 1.991 10 K HA 0.140 4.455 4.320 -0.009 0.000 0.207 10 K C 2.313 178.880 176.600 -0.054 0.000 1.045 10 K CA 1.498 57.747 56.287 -0.063 0.000 0.937 10 K CB -0.627 31.844 32.500 -0.048 0.000 0.720 10 K HN 0.635 nan 8.250 nan 0.000 0.438 11 M N 0.518 120.084 119.600 -0.056 0.000 2.082 11 M HA -0.172 4.303 4.480 -0.009 0.000 0.258 11 M C 2.390 178.672 176.300 -0.030 0.000 1.069 11 M CA 1.745 57.026 55.300 -0.031 0.000 1.102 11 M CB -0.378 32.209 32.600 -0.022 0.000 1.336 11 M HN 0.197 nan 8.290 nan 0.000 0.404 12 V N -0.009 119.867 119.914 -0.063 0.000 2.295 12 V HA -0.315 3.800 4.120 -0.009 0.000 0.246 12 V C 2.317 178.380 176.094 -0.051 0.000 1.049 12 V CA 1.950 64.215 62.300 -0.059 0.000 1.024 12 V CB -0.619 31.139 31.823 -0.109 0.000 0.648 12 V HN 0.553 nan 8.190 nan 0.000 0.447 13 M N 0.540 120.099 119.600 -0.068 0.000 2.108 13 M HA -0.154 4.321 4.480 -0.009 0.000 0.261 13 M C 2.007 178.287 176.300 -0.033 0.000 1.066 13 M CA 2.321 57.583 55.300 -0.062 0.000 1.107 13 M CB -0.568 31.989 32.600 -0.070 0.000 1.356 13 M HN 0.438 nan 8.290 nan 0.000 0.406 14 G N -0.537 108.250 108.800 -0.023 0.000 2.471 14 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.219 14 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.219 14 G C 1.021 175.930 174.900 0.015 0.000 1.125 14 G CA 0.868 45.966 45.100 -0.004 0.000 0.775 14 G HN 0.442 nan 8.290 nan 0.000 0.548 15 N N -0.125 118.584 118.700 0.015 0.000 2.424 15 N HA 0.056 4.791 4.740 -0.009 0.000 0.178 15 N C 0.515 176.065 175.510 0.066 0.000 1.060 15 N CA 0.253 53.323 53.050 0.033 0.000 0.901 15 N CB 0.151 38.648 38.487 0.016 0.000 0.979 15 N HN 0.028 nan 8.380 nan 0.000 0.451 16 T N 1.890 116.467 114.554 0.038 0.000 2.779 16 T HA 0.214 4.558 4.350 -0.009 0.000 0.296 16 T C 0.095 174.819 174.700 0.041 0.000 0.938 16 T CA 0.169 62.293 62.100 0.040 0.000 1.119 16 T CB 0.562 69.426 68.868 -0.007 0.000 0.891 16 T HN 0.000 nan 8.240 nan 0.000 0.526 17 K N 4.406 124.840 120.400 0.058 0.000 2.318 17 K HA 0.463 4.777 4.320 -0.009 0.000 0.249 17 K C -2.720 173.863 176.600 -0.028 0.000 0.942 17 K CA -2.360 53.937 56.287 0.017 0.000 0.808 17 K CB 2.075 34.589 32.500 0.024 0.000 1.189 17 K HN 0.285 nan 8.250 nan 0.000 0.428 18 P HA 0.123 nan 4.420 nan 0.000 0.279 18 P C -0.625 176.623 177.300 -0.086 0.000 1.239 18 P CA -0.346 62.722 63.100 -0.053 0.000 0.789 18 P CB 1.016 32.692 31.700 -0.039 0.000 0.933 19 V N 2.600 122.456 119.914 -0.096 0.000 2.715 19 V HA 0.434 4.548 4.120 -0.009 0.000 0.310 19 V C 0.051 176.075 176.094 -0.117 0.000 1.054 19 V CA -0.427 61.791 62.300 -0.136 0.000 0.928 19 V CB 2.234 33.947 31.823 -0.182 0.000 1.007 19 V HN 0.539 nan 8.190 nan 0.000 0.437 20 E N 3.831 123.956 120.200 -0.124 0.000 2.304 20 E HA 0.552 4.897 4.350 -0.009 0.000 0.277 20 E C -1.201 175.332 176.600 -0.112 0.000 0.898 20 E CA -0.721 55.621 56.400 -0.097 0.000 0.764 20 E CB 2.490 32.156 29.700 -0.057 0.000 1.216 20 E HN 0.615 nan 8.360 nan 0.000 0.419 21 L N 2.223 123.379 121.223 -0.111 0.000 2.307 21 L HA 0.619 4.953 4.340 -0.009 0.000 0.282 21 L C -0.533 176.339 176.870 0.003 0.000 1.051 21 L CA -0.866 53.914 54.840 -0.100 0.000 0.804 21 L CB 0.866 42.844 42.059 -0.135 0.000 1.197 21 L HN 0.518 nan 8.230 nan 0.000 0.431 22 I N 4.186 124.796 120.570 0.067 0.000 2.474 22 I HA 0.456 4.621 4.170 -0.009 0.000 0.294 22 I C -0.748 175.440 176.117 0.118 0.000 1.005 22 I CA -0.358 60.988 61.300 0.077 0.000 1.113 22 I CB 1.903 39.940 38.000 0.062 0.000 1.289 22 I HN 0.267 nan 8.210 nan 0.000 0.436 23 L N 5.007 126.279 121.223 0.082 0.000 2.441 23 L HA 0.568 4.902 4.340 -0.009 0.000 0.270 23 L C 0.067 176.963 176.870 0.043 0.000 0.973 23 L CA 0.634 55.516 54.840 0.071 0.000 0.842 23 L CB 1.223 43.326 42.059 0.073 0.000 1.239 23 L HN 0.836 nan 8.230 nan 0.000 0.406 24 D N 2.437 122.858 120.400 0.034 0.000 2.746 24 D HA 0.144 4.778 4.640 -0.009 0.000 0.236 24 D C 1.437 177.750 176.300 0.023 0.000 1.129 24 D CA 1.400 55.414 54.000 0.024 0.000 0.691 24 D CB -2.011 38.800 40.800 0.019 0.000 1.077 24 D HN 2.334 nan 8.370 nan 0.000 0.432 25 G N -1.329 107.488 108.800 0.027 0.000 2.220 25 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.269 25 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.269 25 G C 0.458 175.371 174.900 0.021 0.000 0.977 25 G CA 1.206 46.320 45.100 0.023 0.000 0.634 25 G HN 1.266 nan 8.290 nan 0.000 0.539 26 K N 0.888 121.302 120.400 0.023 0.000 2.221 26 K HA 0.510 4.825 4.320 -0.009 0.000 0.258 26 K C -0.162 176.452 176.600 0.022 0.000 0.944 26 K CA -0.486 55.813 56.287 0.019 0.000 0.823 26 K CB 1.431 33.942 32.500 0.017 0.000 1.113 26 K HN 0.059 nan 8.250 nan 0.000 0.431 27 T N 1.746 116.309 114.554 0.015 0.000 2.817 27 T HA 0.041 4.385 4.350 -0.009 0.000 0.295 27 T C 1.088 175.795 174.700 0.011 0.000 0.958 27 T CA -0.254 61.852 62.100 0.010 0.000 1.157 27 T CB 0.330 69.198 68.868 0.001 0.000 0.898 27 T HN 0.518 nan 8.240 nan 0.000 0.536 28 V N 0.221 120.143 119.914 0.013 0.000 3.432 28 V HA 0.806 4.921 4.120 -0.009 0.000 0.298 28 V C 0.274 176.369 176.094 0.002 0.000 1.464 28 V CA 0.001 62.310 62.300 0.015 0.000 1.046 28 V CB -0.582 31.261 31.823 0.034 0.000 0.887 28 V HN 0.966 nan 8.190 nan 0.000 0.441 29 A N 0.153 122.962 122.820 -0.017 0.000 2.594 29 A HA 0.842 5.157 4.320 -0.009 0.000 0.296 29 A C -1.458 176.094 177.584 -0.052 0.000 1.056 29 A CA -0.415 51.600 52.037 -0.036 0.000 0.693 29 A CB 1.510 20.473 19.000 -0.061 0.000 1.278 29 A HN 0.278 nan 8.150 nan 0.000 0.408 30 I N 0.883 121.428 120.570 -0.043 0.000 2.686 30 I HA 0.669 4.834 4.170 -0.009 0.000 0.295 30 I C -0.071 176.028 176.117 -0.031 0.000 1.114 30 I CA -0.436 60.841 61.300 -0.038 0.000 1.038 30 I CB 2.285 40.281 38.000 -0.008 0.000 1.238 30 I HN 1.318 nan 8.210 nan 0.000 0.420 31 C N 2.342 121.615 119.300 -0.044 0.000 3.271 31 C HA 0.689 5.144 4.460 -0.009 0.000 0.362 31 C C -0.980 173.991 174.990 -0.032 0.000 1.567 31 C CA -0.996 58.010 59.018 -0.020 0.000 1.144 31 C CB 0.888 28.589 27.740 -0.065 0.000 1.807 31 C HN 0.850 nan 8.230 nan 0.000 0.423 32 C N 1.286 120.579 119.300 -0.011 0.000 2.595 32 C HA 1.007 5.461 4.460 -0.009 0.000 0.338 32 C C 0.395 175.372 174.990 -0.022 0.000 1.219 32 C CA 0.404 59.414 59.018 -0.013 0.000 1.811 32 C CB 1.066 28.816 27.740 0.017 0.000 2.313 32 C HN 1.479 nan 8.230 nan 0.000 0.499 33 A N 0.551 123.370 122.820 -0.002 0.000 2.374 33 A HA 0.753 5.068 4.320 -0.009 0.000 0.305 33 A C -0.576 177.091 177.584 0.137 0.000 1.053 33 A CA -0.131 51.933 52.037 0.044 0.000 0.726 33 A CB 0.888 19.868 19.000 -0.032 0.000 1.229 33 A HN 0.803 nan 8.150 nan 0.000 0.431 34 T N 2.130 116.777 114.554 0.155 0.000 2.821 34 T HA 0.520 4.865 4.350 -0.009 0.000 0.307 34 T C 0.635 175.390 174.700 0.092 0.000 1.034 34 T CA 0.160 62.338 62.100 0.130 0.000 0.953 34 T CB 0.997 69.932 68.868 0.111 0.000 0.968 34 T HN 1.059 nan 8.240 nan 0.000 0.462 35 G N 1.463 110.269 108.800 0.010 0.000 2.340 35 G HA2 0.326 4.281 3.960 -0.009 0.000 0.245 35 G HA3 0.326 4.281 3.960 -0.009 0.000 0.245 35 G C 1.087 175.873 174.900 -0.190 0.000 1.294 35 G CA -0.430 44.434 45.100 -0.393 0.000 0.896 35 G HN 0.698 nan 8.290 nan 0.000 0.522 36 V N 0.615 120.367 119.914 -0.270 0.000 3.455 36 V HA 0.624 4.739 4.120 -0.009 0.000 0.250 36 V C 0.322 176.473 176.094 0.095 0.000 1.230 36 V CA 0.694 62.979 62.300 -0.025 0.000 1.105 36 V CB -1.222 30.598 31.823 -0.005 0.000 0.850 36 V HN 1.140 nan 8.190 nan 0.000 0.461 37 F N -2.640 117.239 119.950 -0.117 0.000 2.804 37 F HA 0.714 5.236 4.527 -0.008 0.000 0.320 37 F C 0.359 176.101 175.800 -0.097 0.000 1.135 37 F CA -0.541 57.411 58.000 -0.081 0.000 0.947 37 F CB 0.107 39.077 39.000 -0.050 0.000 1.260 37 F HN 0.702 nan 8.300 nan 0.000 0.447 38 G N 2.012 110.911 108.800 0.164 0.000 2.660 38 G HA2 -0.138 3.816 3.960 -0.009 0.000 0.321 38 G HA3 -0.138 3.816 3.960 -0.009 0.000 0.321 38 G C 0.576 175.433 174.900 -0.072 0.000 1.246 38 G CA 1.773 46.930 45.100 0.095 0.000 1.000 38 G HN 2.355 nan 8.290 nan 0.000 0.550 39 T N -2.171 112.336 114.554 -0.078 0.000 3.374 39 T HA 0.752 5.096 4.350 -0.009 0.000 0.267 39 T C 0.079 174.728 174.700 -0.084 0.000 0.996 39 T CA 1.009 63.098 62.100 -0.019 0.000 0.977 39 T CB 0.530 69.477 68.868 0.132 0.000 1.149 39 T HN 1.899 nan 8.240 nan 0.000 0.517 40 A N 1.524 124.058 122.820 -0.477 0.000 2.304 40 A HA 0.778 5.092 4.320 -0.009 0.000 0.323 40 A C -1.300 175.929 177.584 -0.592 0.000 1.195 40 A CA -0.751 50.978 52.037 -0.513 0.000 0.826 40 A CB 0.736 19.058 19.000 -1.129 0.000 1.184 40 A HN 0.558 nan 8.150 nan 0.000 0.496 41 Y N 1.234 121.435 120.300 -0.165 0.000 2.425 41 Y HA 0.488 5.033 4.550 -0.009 0.000 0.344 41 Y C -0.044 175.820 175.900 -0.061 0.000 0.969 41 Y CA -0.670 57.370 58.100 -0.101 0.000 1.052 41 Y CB 1.852 40.264 38.460 -0.081 0.000 1.215 41 Y HN 0.563 nan 8.280 nan 0.000 0.451 42 L N 4.573 125.851 121.223 0.092 0.000 2.326 42 L HA 0.725 5.060 4.340 -0.009 0.000 0.278 42 L C -0.483 176.419 176.870 0.052 0.000 1.092 42 L CA -0.801 54.069 54.840 0.050 0.000 0.810 42 L CB 0.805 42.899 42.059 0.058 0.000 1.153 42 L HN 0.546 nan 8.230 nan 0.000 0.439 43 V N 1.250 121.168 119.914 0.007 0.000 3.120 43 V HA 0.519 4.634 4.120 -0.009 0.000 0.303 43 V C -2.805 173.230 176.094 -0.098 0.000 1.238 43 V CA -2.513 59.754 62.300 -0.056 0.000 1.008 43 V CB 1.720 33.479 31.823 -0.107 0.000 1.064 43 V HN 0.468 nan 8.190 nan 0.000 0.434 44 P HA 0.272 nan 4.420 nan 0.000 0.267 44 P C 0.423 177.553 177.300 -0.284 0.000 1.209 44 P CA 0.060 63.019 63.100 -0.234 0.000 0.763 44 P CB 0.627 32.029 31.700 -0.497 0.000 0.816 45 R N 4.013 124.486 120.500 -0.045 0.000 2.115 45 R HA -0.154 4.181 4.340 -0.009 0.000 0.230 45 R C 1.883 178.207 176.300 0.040 0.000 1.111 45 R CA 1.127 57.281 56.100 0.089 0.000 0.976 45 R CB -0.375 30.025 30.300 0.167 0.000 0.870 45 R HN 0.651 nan 8.270 nan 0.000 0.445 46 H N 0.171 119.231 119.070 -0.018 0.000 2.568 46 H HA -0.104 4.445 4.556 -0.011 0.000 0.281 46 H C 1.801 177.077 175.328 -0.087 0.000 1.028 46 H CA 0.782 56.816 56.048 -0.022 0.000 1.199 46 H CB -0.184 29.560 29.762 -0.030 0.000 1.352 46 H HN 0.265 nan 8.280 nan 0.000 0.605 47 L N 0.319 121.223 121.223 -0.531 0.000 2.141 47 L HA -0.027 4.308 4.340 -0.009 0.000 0.209 47 L C 1.305 177.876 176.870 -0.499 0.000 1.094 47 L CA 1.252 55.719 54.840 -0.623 0.000 0.763 47 L CB -0.730 40.791 42.059 -0.895 0.000 0.908 47 L HN 0.007 nan 8.230 nan 0.000 0.437 48 F N -0.318 119.604 119.950 -0.046 0.000 2.811 48 F HA 0.273 4.797 4.527 -0.005 0.000 0.301 48 F C 2.280 178.161 175.800 0.135 0.000 1.151 48 F CA 0.461 58.504 58.000 0.072 0.000 1.412 48 F CB -1.060 37.989 39.000 0.082 0.000 1.113 48 F HN 0.168 nan 8.300 nan 0.000 0.579 49 A N -1.026 121.914 122.820 0.199 0.000 2.206 49 A HA 0.036 4.351 4.320 -0.009 0.000 0.211 49 A C 1.063 178.735 177.584 0.147 0.000 1.158 49 A CA 0.442 52.578 52.037 0.166 0.000 0.761 49 A CB -0.349 18.730 19.000 0.132 0.000 0.801 49 A HN 0.037 nan 8.150 nan 0.000 0.473 50 E N 0.071 120.367 120.200 0.159 0.000 2.283 50 E HA 0.260 4.605 4.350 -0.009 0.000 0.267 50 E C -0.509 176.249 176.600 0.263 0.000 1.045 50 E CA -0.453 56.042 56.400 0.158 0.000 0.884 50 E CB 0.988 30.747 29.700 0.098 0.000 1.106 50 E HN 0.032 nan 8.360 nan 0.000 0.408 51 K N 1.638 122.145 120.400 0.179 0.000 2.205 51 K HA 0.405 4.720 4.320 -0.009 0.000 0.279 51 K C -1.198 175.525 176.600 0.206 0.000 1.027 51 K CA -0.276 56.083 56.287 0.119 0.000 0.932 51 K CB -0.099 32.428 32.500 0.045 0.000 1.032 51 K HN 0.557 nan 8.250 nan 0.000 0.466 52 Y N -0.795 119.532 120.300 0.045 0.000 2.677 52 Y HA 0.465 5.010 4.550 -0.008 0.000 0.334 52 Y C -0.017 175.911 175.900 0.047 0.000 1.196 52 Y CA -0.989 57.136 58.100 0.042 0.000 1.059 52 Y CB 0.931 39.418 38.460 0.045 0.000 1.315 52 Y HN 0.538 nan 8.280 nan 0.000 0.455 53 D N 0.680 121.167 120.400 0.145 0.000 2.490 53 D HA 0.211 4.845 4.640 -0.009 0.000 0.244 53 D C 0.228 176.650 176.300 0.204 0.000 0.979 53 D CA 1.207 55.248 54.000 0.069 0.000 0.924 53 D CB 0.390 41.225 40.800 0.058 0.000 1.075 53 D HN 0.701 nan 8.370 nan 0.000 0.488 54 K N 0.531 121.111 120.400 0.299 0.000 2.482 54 K HA 0.721 5.036 4.320 -0.009 0.000 0.257 54 K C -1.093 175.639 176.600 0.220 0.000 0.969 54 K CA -0.626 55.819 56.287 0.263 0.000 0.842 54 K CB 1.629 34.212 32.500 0.137 0.000 1.359 54 K HN -0.031 nan 8.250 nan 0.000 0.441 55 I N 1.989 122.643 120.570 0.140 0.000 2.436 55 I HA 0.443 4.608 4.170 -0.009 0.000 0.289 55 I C -0.357 175.745 176.117 -0.026 0.000 1.010 55 I CA -0.852 60.432 61.300 -0.027 0.000 1.098 55 I CB 1.987 39.925 38.000 -0.102 0.000 1.266 55 I HN 0.617 nan 8.210 nan 0.000 0.434 56 M N 6.843 126.402 119.600 -0.068 0.000 2.101 56 M HA 0.348 4.823 4.480 -0.009 0.000 0.340 56 M C -1.183 175.049 176.300 -0.112 0.000 1.057 56 M CA -0.813 54.449 55.300 -0.063 0.000 0.984 56 M CB 1.769 34.344 32.600 -0.042 0.000 1.560 56 M HN 0.281 nan 8.290 nan 0.000 0.435 57 L N 4.588 125.733 121.223 -0.130 0.000 2.295 57 L HA 0.338 4.673 4.340 -0.009 0.000 0.281 57 L C -0.283 176.502 176.870 -0.142 0.000 1.018 57 L CA 0.589 55.310 54.840 -0.199 0.000 0.841 57 L CB 0.552 42.417 42.059 -0.323 0.000 1.218 57 L HN 0.786 nan 8.230 nan 0.000 0.424 58 D N 4.126 124.461 120.400 -0.109 0.000 2.772 58 D HA -0.158 4.477 4.640 -0.009 0.000 0.233 58 D C 1.163 177.439 176.300 -0.039 0.000 1.143 58 D CA 1.755 55.719 54.000 -0.061 0.000 0.700 58 D CB -0.872 39.900 40.800 -0.046 0.000 1.076 58 D HN 1.245 nan 8.370 nan 0.000 0.430 59 G N -0.128 108.648 108.800 -0.040 0.000 2.225 59 G HA2 -0.396 3.559 3.960 -0.009 0.000 0.254 59 G HA3 -0.396 3.559 3.960 -0.009 0.000 0.254 59 G C 0.409 175.299 174.900 -0.017 0.000 0.988 59 G CA 0.310 45.397 45.100 -0.023 0.000 0.625 59 G HN 0.639 nan 8.290 nan 0.000 0.527 60 R N 1.027 121.512 120.500 -0.025 0.000 2.196 60 R HA 0.642 4.977 4.340 -0.009 0.000 0.340 60 R C 0.537 176.834 176.300 -0.004 0.000 1.043 60 R CA 0.267 56.361 56.100 -0.010 0.000 0.883 60 R CB 0.309 30.602 30.300 -0.012 0.000 1.078 60 R HN 0.527 nan 8.270 nan 0.000 0.462 61 A N 5.898 128.727 122.820 0.014 0.000 2.363 61 A HA 0.491 4.806 4.320 -0.009 0.000 0.270 61 A C -0.356 177.262 177.584 0.057 0.000 1.121 61 A CA -0.228 51.828 52.037 0.032 0.000 0.800 61 A CB 0.560 19.580 19.000 0.034 0.000 1.052 61 A HN 0.823 nan 8.150 nan 0.000 0.493 62 M N 1.020 120.676 119.600 0.093 0.000 2.664 62 M HA 0.482 4.957 4.480 -0.009 0.000 0.279 62 M C 0.013 176.417 176.300 0.175 0.000 1.275 62 M CA -0.569 54.810 55.300 0.132 0.000 0.829 62 M CB 2.756 35.474 32.600 0.197 0.000 1.727 62 M HN 0.806 nan 8.290 nan 0.000 0.459 63 T N -4.386 110.234 114.554 0.110 0.000 2.927 63 T HA 0.381 4.726 4.350 -0.009 0.000 0.286 63 T C 0.211 174.842 174.700 -0.114 0.000 1.040 63 T CA -0.845 61.305 62.100 0.083 0.000 1.010 63 T CB 1.089 69.970 68.868 0.023 0.000 1.177 63 T HN 0.611 nan 8.240 nan 0.000 0.546 64 D N 0.822 121.151 120.400 -0.118 0.000 2.351 64 D HA -0.068 4.567 4.640 -0.009 0.000 0.216 64 D C 1.817 177.825 176.300 -0.487 0.000 0.968 64 D CA 1.345 55.111 54.000 -0.390 0.000 0.899 64 D CB -0.113 40.627 40.800 -0.100 0.000 0.907 64 D HN 0.687 nan 8.370 nan 0.000 0.514 65 S N -0.363 115.174 115.700 -0.271 0.000 2.605 65 S HA 0.016 4.481 4.470 -0.009 0.000 0.217 65 S C 0.927 175.483 174.600 -0.073 0.000 0.958 65 S CA -0.143 57.979 58.200 -0.130 0.000 0.919 65 S CB 0.407 63.579 63.200 -0.048 0.000 0.780 65 S HN -0.029 nan 8.310 nan 0.000 0.507 66 D N 0.503 120.704 120.400 -0.331 0.000 2.379 66 D HA 0.239 4.874 4.640 -0.009 0.000 0.208 66 D C -0.031 175.893 176.300 -0.627 0.000 1.065 66 D CA 0.329 54.193 54.000 -0.226 0.000 0.848 66 D CB 0.456 41.227 40.800 -0.048 0.000 0.949 66 D HN 0.689 nan 8.370 nan 0.000 0.509 67 Y N -1.757 118.219 120.300 -0.540 0.000 2.725 67 Y HA 0.597 5.142 4.550 -0.008 0.000 0.333 67 Y C -0.960 174.770 175.900 -0.283 0.000 1.242 67 Y CA -1.569 56.187 58.100 -0.573 0.000 1.059 67 Y CB 0.774 39.104 38.460 -0.217 0.000 1.306 67 Y HN -0.443 nan 8.280 nan 0.000 0.454 68 R N 0.616 121.204 120.500 0.146 0.000 2.740 68 R HA 0.819 5.154 4.340 -0.009 0.000 0.282 68 R C -1.818 174.506 176.300 0.040 0.000 0.969 68 R CA -1.279 54.849 56.100 0.046 0.000 0.918 68 R CB 2.691 32.981 30.300 -0.017 0.000 1.175 68 R HN 0.571 nan 8.270 nan 0.000 0.464 69 V N 3.891 123.696 119.914 -0.182 0.000 2.376 69 V HA 0.407 4.521 4.120 -0.009 0.000 0.287 69 V C -0.898 175.056 176.094 -0.232 0.000 1.015 69 V CA -0.727 61.485 62.300 -0.146 0.000 0.834 69 V CB 0.843 32.441 31.823 -0.374 0.000 1.001 69 V HN 0.524 nan 8.190 nan 0.000 0.428 70 F N 1.941 121.944 119.950 0.088 0.000 2.399 70 F HA 0.714 5.235 4.527 -0.009 0.000 0.334 70 F C 0.773 176.698 175.800 0.208 0.000 1.097 70 F CA -0.255 57.818 58.000 0.122 0.000 1.076 70 F CB 1.056 40.134 39.000 0.131 0.000 1.162 70 F HN 0.616 nan 8.300 nan 0.000 0.495 71 E N 1.762 122.178 120.200 0.360 0.000 2.254 71 E HA 0.716 5.061 4.350 -0.009 0.000 0.258 71 E C -1.802 175.168 176.600 0.616 0.000 1.033 71 E CA -0.640 55.991 56.400 0.385 0.000 0.893 71 E CB 1.031 30.859 29.700 0.213 0.000 1.204 71 E HN 0.377 nan 8.360 nan 0.000 0.425 72 F N 0.004 120.014 119.950 0.099 0.000 2.467 72 F HA 0.565 5.088 4.527 -0.007 0.000 0.336 72 F C 0.883 176.726 175.800 0.071 0.000 1.123 72 F CA -1.150 56.898 58.000 0.081 0.000 0.964 72 F CB 1.537 40.588 39.000 0.085 0.000 1.136 72 F HN 0.735 nan 8.300 nan 0.000 0.447 73 E N 3.814 124.106 120.200 0.154 0.000 2.343 73 E HA 0.665 5.010 4.350 -0.009 0.000 0.269 73 E C -0.841 175.839 176.600 0.134 0.000 1.047 73 E CA -0.564 55.905 56.400 0.114 0.000 0.874 73 E CB 1.682 31.415 29.700 0.053 0.000 1.033 73 E HN 0.762 nan 8.360 nan 0.000 0.409 74 I N -0.978 119.673 120.570 0.136 0.000 2.571 74 I HA 0.673 4.838 4.170 -0.009 0.000 0.286 74 I C -0.101 176.085 176.117 0.116 0.000 1.134 74 I CA -0.700 60.688 61.300 0.147 0.000 1.052 74 I CB 1.236 39.354 38.000 0.197 0.000 1.237 74 I HN 0.634 nan 8.210 nan 0.000 0.435 75 K N 5.967 126.425 120.400 0.096 0.000 2.339 75 K HA 0.678 4.993 4.320 -0.009 0.000 0.286 75 K C -1.188 175.471 176.600 0.097 0.000 1.050 75 K CA -0.205 56.131 56.287 0.081 0.000 0.956 75 K CB 1.160 33.695 32.500 0.059 0.000 0.990 75 K HN 0.500 nan 8.250 nan 0.000 0.475 76 V N 1.443 121.408 119.914 0.086 0.000 2.760 76 V HA 0.755 4.870 4.120 -0.009 0.000 0.309 76 V C 0.540 176.674 176.094 0.066 0.000 1.077 76 V CA -0.443 61.911 62.300 0.090 0.000 0.910 76 V CB 0.710 32.587 31.823 0.090 0.000 1.008 76 V HN 1.577 nan 8.190 nan 0.000 0.424 82 L N 2.178 123.455 121.223 0.090 0.000 2.264 82 L HA 0.505 4.839 4.340 -0.009 0.000 0.289 82 L C 0.380 177.319 176.870 0.115 0.000 1.044 82 L CA 0.340 55.250 54.840 0.116 0.000 0.807 82 L CB 1.497 43.618 42.059 0.104 0.000 1.192 82 L HN 0.777 nan 8.230 nan 0.000 0.425 83 S N 1.678 117.466 115.700 0.146 0.000 2.600 83 S HA 0.062 4.527 4.470 -0.009 0.000 0.265 83 S C 0.720 175.367 174.600 0.078 0.000 1.325 83 S CA -0.154 58.114 58.200 0.113 0.000 1.002 83 S CB 0.684 63.964 63.200 0.132 0.000 0.921 83 S HN 0.683 nan 8.310 nan 0.000 0.554 84 D N 0.499 120.937 120.400 0.063 0.000 2.340 84 D HA 0.252 4.887 4.640 -0.009 0.000 0.220 84 D C 0.324 176.647 176.300 0.039 0.000 1.039 84 D CA 0.279 54.328 54.000 0.081 0.000 0.866 84 D CB -0.192 40.668 40.800 0.101 0.000 0.913 84 D HN 0.739 nan 8.370 nan 0.000 0.523 85 A N 0.368 123.158 122.820 -0.050 0.000 2.280 85 A HA 0.720 5.035 4.320 -0.009 0.000 0.320 85 A C 0.017 177.394 177.584 -0.345 0.000 1.366 85 A CA -0.459 51.473 52.037 -0.175 0.000 0.938 85 A CB 0.503 19.364 19.000 -0.231 0.000 1.157 85 A HN 0.240 nan 8.150 nan 0.000 0.536 86 A N 2.112 124.847 122.820 -0.142 0.000 2.294 86 A HA 0.752 5.067 4.320 -0.009 0.000 0.330 86 A C -0.768 176.814 177.584 -0.002 0.000 1.133 86 A CA -0.513 51.507 52.037 -0.028 0.000 0.836 86 A CB 0.845 19.968 19.000 0.203 0.000 1.190 86 A HN 1.158 nan 8.150 nan 0.000 0.492 87 L N 1.767 123.085 121.223 0.158 0.000 2.298 87 L HA 0.590 4.925 4.340 -0.009 0.000 0.284 87 L C -0.258 176.776 176.870 0.274 0.000 1.013 87 L CA -0.202 54.763 54.840 0.209 0.000 0.824 87 L CB 1.157 43.414 42.059 0.330 0.000 1.221 87 L HN 0.779 nan 8.230 nan 0.000 0.418 88 M N 6.116 125.833 119.600 0.195 0.000 2.088 88 M HA 0.539 5.013 4.480 -0.009 0.000 0.346 88 M C -1.614 174.802 176.300 0.194 0.000 1.111 88 M CA -0.525 54.871 55.300 0.159 0.000 1.017 88 M CB 0.979 33.603 32.600 0.040 0.000 1.568 88 M HN 0.367 nan 8.290 nan 0.000 0.445 89 V N 7.014 127.079 119.914 0.253 0.000 2.357 89 V HA 0.372 4.487 4.120 -0.009 0.000 0.284 89 V C 0.007 176.224 176.094 0.205 0.000 1.018 89 V CA -0.756 61.688 62.300 0.241 0.000 0.841 89 V CB 1.178 33.208 31.823 0.345 0.000 0.991 89 V HN 0.839 nan 8.190 nan 0.000 0.437 90 L N 4.246 125.577 121.223 0.181 0.000 2.397 90 L HA 0.383 4.717 4.340 -0.009 0.000 0.271 90 L C 1.581 178.525 176.870 0.123 0.000 1.148 90 L CA -0.631 54.279 54.840 0.117 0.000 0.825 90 L CB 0.384 42.531 42.059 0.146 0.000 1.117 90 L HN 0.667 nan 8.230 nan 0.000 0.456 91 H N 2.308 121.475 119.070 0.161 0.000 2.321 91 H HA -0.026 4.525 4.556 -0.008 0.000 0.300 91 H C 0.508 175.898 175.328 0.103 0.000 1.087 91 H CA 1.091 57.209 56.048 0.117 0.000 1.319 91 H CB -0.000 29.807 29.762 0.076 0.000 1.379 91 H HN 0.534 nan 8.280 nan 0.000 0.501 92 R N -0.530 120.098 120.500 0.213 0.000 2.837 92 R HA 0.619 4.953 4.340 -0.009 0.000 0.271 92 R C -0.428 175.948 176.300 0.127 0.000 0.993 92 R CA -0.517 55.672 56.100 0.148 0.000 0.931 92 R CB 2.540 32.914 30.300 0.122 0.000 1.206 92 R HN 0.262 nan 8.270 nan 0.000 0.474 93 G N 0.655 109.522 108.800 0.111 0.000 2.313 93 G HA2 0.093 4.048 3.960 -0.009 0.000 0.296 93 G HA3 0.093 4.048 3.960 -0.009 0.000 0.296 93 G C -1.841 173.118 174.900 0.098 0.000 1.356 93 G CA -1.049 44.116 45.100 0.108 0.000 0.833 93 G HN 0.498 nan 8.290 nan 0.000 0.552 94 N N 1.279 120.039 118.700 0.099 0.000 2.422 94 N HA 0.249 4.983 4.740 -0.009 0.000 0.264 94 N C 0.143 175.703 175.510 0.084 0.000 1.063 94 N CA -0.159 52.940 53.050 0.082 0.000 0.959 94 N CB 1.573 40.104 38.487 0.073 0.000 1.087 94 N HN 0.476 nan 8.380 nan 0.000 0.483 95 K N 0.412 120.850 120.400 0.063 0.000 2.494 95 K HA 0.049 4.363 4.320 -0.009 0.000 0.273 95 K C 0.466 177.082 176.600 0.027 0.000 0.970 95 K CA 0.050 56.364 56.287 0.044 0.000 0.963 95 K CB 0.448 32.977 32.500 0.048 0.000 0.913 95 K HN 0.401 nan 8.250 nan 0.000 0.502 96 V N -1.454 118.452 119.914 -0.013 0.000 3.103 96 V HA 0.484 4.599 4.120 -0.009 0.000 0.318 96 V C 0.059 176.159 176.094 0.010 0.000 1.114 96 V CA -1.234 61.049 62.300 -0.027 0.000 1.020 96 V CB 1.824 33.561 31.823 -0.143 0.000 1.085 96 V HN 0.562 nan 8.190 nan 0.000 0.446 97 R N 0.882 121.397 120.500 0.026 0.000 2.590 97 R HA 0.234 4.569 4.340 -0.009 0.000 0.274 97 R C -0.171 176.182 176.300 0.089 0.000 1.061 97 R CA -0.052 56.081 56.100 0.056 0.000 1.081 97 R CB 0.258 30.594 30.300 0.059 0.000 0.984 97 R HN 1.062 nan 8.270 nan 0.000 0.448 98 D N 2.443 122.907 120.400 0.108 0.000 2.374 98 D HA 0.056 4.691 4.640 -0.009 0.000 0.240 98 D C 0.897 177.289 176.300 0.153 0.000 1.229 98 D CA -0.363 53.724 54.000 0.145 0.000 0.895 98 D CB 0.167 41.025 40.800 0.096 0.000 1.046 98 D HN 0.667 nan 8.370 nan 0.000 0.498 99 I N 0.923 121.629 120.570 0.226 0.000 3.974 99 I HA 0.114 4.279 4.170 -0.009 0.000 0.334 99 I C 1.488 177.827 176.117 0.371 0.000 1.437 99 I CA -0.340 61.147 61.300 0.312 0.000 1.113 99 I CB -0.026 38.190 38.000 0.360 0.000 1.063 99 I HN 0.146 nan 8.210 nan 0.000 0.400 100 T N -0.501 114.220 114.554 0.279 0.000 2.822 100 T HA -0.204 4.141 4.350 -0.009 0.000 0.270 100 T C 1.827 176.669 174.700 0.236 0.000 1.064 100 T CA 1.951 64.204 62.100 0.254 0.000 1.131 100 T CB -0.846 68.037 68.868 0.025 0.000 0.858 100 T HN 0.536 nan 8.240 nan 0.000 0.483 101 K N 0.298 120.712 120.400 0.024 0.000 2.555 101 K HA 0.008 4.323 4.320 -0.009 0.000 0.193 101 K C 1.325 177.793 176.600 -0.221 0.000 1.032 101 K CA 0.695 56.901 56.287 -0.135 0.000 1.004 101 K CB -1.121 31.220 32.500 -0.266 0.000 0.804 101 K HN 0.768 nan 8.250 nan 0.000 0.496 102 H N -1.239 117.954 119.070 0.204 0.000 2.755 102 H HA 0.421 4.972 4.556 -0.008 0.000 0.273 102 H C -0.312 175.061 175.328 0.075 0.000 1.055 102 H CA -0.893 55.215 56.048 0.100 0.000 1.191 102 H CB -0.059 29.706 29.762 0.005 0.000 1.536 102 H HN 0.302 nan 8.280 nan 0.000 0.529 103 F N 0.635 120.704 119.950 0.199 0.000 2.364 103 F HA 0.462 4.984 4.527 -0.009 0.000 0.316 103 F C 1.055 176.937 175.800 0.137 0.000 1.133 103 F CA -0.413 57.720 58.000 0.221 0.000 1.051 103 F CB 0.868 39.964 39.000 0.160 0.000 1.342 103 F HN -0.201 nan 8.300 nan 0.000 0.507 104 R N -0.259 120.417 120.500 0.293 0.000 2.870 104 R HA 0.373 4.708 4.340 -0.009 0.000 0.262 104 R C -0.942 175.368 176.300 0.017 0.000 1.112 104 R CA -0.551 55.561 56.100 0.019 0.000 0.976 104 R CB 1.383 31.470 30.300 -0.355 0.000 1.261 104 R HN 0.606 nan 8.270 nan 0.000 0.453 105 D N -1.341 119.014 120.400 -0.075 0.000 1.664 105 D HA -0.082 4.552 4.640 -0.009 0.000 0.621 105 D C 0.368 176.603 176.300 -0.109 0.000 0.872 105 D CA 0.667 54.629 54.000 -0.064 0.000 1.120 105 D CB 0.098 40.877 40.800 -0.036 0.000 1.606 105 D HN 0.619 nan 8.370 nan 0.000 0.511 106 T N 0.462 114.943 114.554 -0.121 0.000 3.928 106 T HA 0.550 4.895 4.350 -0.009 0.000 0.247 106 T C 0.437 175.025 174.700 -0.186 0.000 0.955 106 T CA 0.719 62.741 62.100 -0.129 0.000 0.935 106 T CB -0.398 68.405 68.868 -0.108 0.000 1.180 106 T HN 0.410 nan 8.240 nan 0.000 0.660 107 A N -0.615 122.078 122.820 -0.212 0.000 2.332 107 A HA 0.741 5.056 4.320 -0.009 0.000 0.293 107 A C -0.738 176.710 177.584 -0.227 0.000 1.014 107 A CA -0.825 51.064 52.037 -0.247 0.000 0.566 107 A CB 0.579 19.340 19.000 -0.400 0.000 1.483 107 A HN 0.871 nan 8.150 nan 0.000 0.603 108 R N -1.682 118.710 120.500 -0.179 0.000 2.907 108 R HA 0.676 5.011 4.340 -0.009 0.000 0.246 108 R C 0.343 176.645 176.300 0.002 0.000 1.082 108 R CA 1.178 57.228 56.100 -0.083 0.000 1.003 108 R CB -0.026 30.234 30.300 -0.067 0.000 1.261 108 R HN 2.757 nan 8.270 nan 0.000 0.474 109 M N 1.344 120.970 119.600 0.043 0.000 1.674 109 M HA 0.702 5.177 4.480 -0.009 0.000 0.115 109 M C 1.021 177.392 176.300 0.119 0.000 1.126 109 M CA 1.177 56.528 55.300 0.085 0.000 0.518 109 M CB -0.839 31.732 32.600 -0.049 0.000 0.845 109 M HN 2.050 nan 8.290 nan 0.000 0.254 110 K N -0.484 120.022 120.400 0.177 0.000 2.560 110 K HA 0.660 4.975 4.320 -0.009 0.000 0.276 110 K C -0.177 176.527 176.600 0.173 0.000 1.025 110 K CA 0.413 56.795 56.287 0.158 0.000 0.974 110 K CB -0.964 31.598 32.500 0.102 0.000 1.347 110 K HN 2.443 nan 8.250 nan 0.000 0.447 111 K N 0.211 120.716 120.400 0.175 0.000 2.490 111 K HA 0.374 4.689 4.320 -0.009 0.000 0.264 111 K C 1.824 178.487 176.600 0.105 0.000 1.027 111 K CA 2.027 58.394 56.287 0.134 0.000 1.139 111 K CB -1.108 31.447 32.500 0.092 0.000 0.792 111 K HN 2.666 nan 8.250 nan 0.000 0.479 112 G N 0.742 109.599 108.800 0.096 0.000 2.490 112 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.214 112 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.214 112 G C 0.980 175.927 174.900 0.078 0.000 1.151 112 G CA 0.612 45.755 45.100 0.073 0.000 0.684 112 G HN 2.281 nan 8.290 nan 0.000 0.518 113 T N 2.168 116.780 114.554 0.097 0.000 2.903 113 T HA 0.400 4.744 4.350 -0.009 0.000 0.299 113 T C -1.997 172.746 174.700 0.071 0.000 1.041 113 T CA 0.200 62.350 62.100 0.084 0.000 1.138 113 T CB 0.671 69.601 68.868 0.104 0.000 1.040 113 T HN 0.382 nan 8.240 nan 0.000 0.524 114 P HA 0.292 nan 4.420 nan 0.000 0.265 114 P C -0.773 176.512 177.300 -0.026 0.000 1.187 114 P CA -0.356 62.747 63.100 0.004 0.000 0.766 114 P CB 0.481 32.173 31.700 -0.014 0.000 0.820 115 V N 4.276 124.161 119.914 -0.048 0.000 2.656 115 V HA 0.415 4.529 4.120 -0.009 0.000 0.307 115 V C -0.275 175.706 176.094 -0.187 0.000 1.051 115 V CA -0.574 61.646 62.300 -0.133 0.000 0.893 115 V CB 2.516 34.240 31.823 -0.165 0.000 0.999 115 V HN 0.167 nan 8.190 nan 0.000 0.426 116 V N 2.971 122.713 119.914 -0.287 0.000 2.482 116 V HA 0.724 4.839 4.120 -0.009 0.000 0.295 116 V C 0.458 176.203 176.094 -0.581 0.000 1.026 116 V CA -0.460 61.617 62.300 -0.372 0.000 0.856 116 V CB 1.796 33.445 31.823 -0.289 0.000 1.001 116 V HN 0.964 nan 8.190 nan 0.000 0.424 117 G N 3.146 111.267 108.800 -1.132 0.000 2.332 117 G HA2 0.591 4.546 3.960 -0.009 0.000 0.310 117 G HA3 0.591 4.546 3.960 -0.009 0.000 0.310 117 G C -0.828 173.440 174.900 -1.053 0.000 1.123 117 G CA -0.447 43.762 45.100 -1.485 0.000 0.873 117 G HN 0.554 nan 8.290 nan 0.000 0.460 118 V N 2.811 122.406 119.914 -0.532 0.000 2.370 118 V HA 0.468 4.583 4.120 -0.009 0.000 0.283 118 V C -0.038 175.911 176.094 -0.242 0.000 1.023 118 V CA -0.567 61.528 62.300 -0.341 0.000 0.857 118 V CB 1.232 32.920 31.823 -0.225 0.000 0.985 118 V HN 0.516 nan 8.190 nan 0.000 0.443 119 V N 3.799 123.563 119.914 -0.250 0.000 2.864 119 V HA 0.648 4.763 4.120 -0.009 0.000 0.314 119 V C -0.405 175.600 176.094 -0.148 0.000 1.073 119 V CA -0.667 61.500 62.300 -0.220 0.000 0.956 119 V CB 2.250 33.813 31.823 -0.434 0.000 1.023 119 V HN 0.931 nan 8.190 nan 0.000 0.435 120 N N 2.457 121.099 118.700 -0.097 0.000 2.976 120 N HA 0.255 4.990 4.740 -0.009 0.000 0.220 120 N C -1.105 174.380 175.510 -0.041 0.000 1.428 120 N CA -0.390 52.622 53.050 -0.063 0.000 0.748 120 N CB 0.631 39.089 38.487 -0.048 0.000 1.484 120 N HN 0.917 nan 8.380 nan 0.000 0.578 121 N N 0.115 118.795 118.700 -0.033 0.000 3.091 121 N HA 0.639 5.373 4.740 -0.009 0.000 0.329 121 N C 0.454 175.959 175.510 -0.009 0.000 1.430 121 N CA -0.397 52.643 53.050 -0.016 0.000 0.755 121 N CB 0.401 38.892 38.487 0.006 0.000 1.626 121 N HN 0.030 nan 8.380 nan 0.000 0.614 122 A N -1.322 121.495 122.820 -0.005 0.000 2.169 122 A HA 0.002 4.317 4.320 -0.009 0.000 0.212 122 A C 1.372 178.961 177.584 0.009 0.000 1.153 122 A CA 1.296 53.331 52.037 -0.003 0.000 0.756 122 A CB -0.926 18.069 19.000 -0.008 0.000 0.813 122 A HN 0.809 nan 8.150 nan 0.000 0.471 123 D N -0.297 120.117 120.400 0.022 0.000 2.162 123 D HA -0.091 4.543 4.640 -0.009 0.000 0.205 123 D C 1.507 177.830 176.300 0.038 0.000 0.964 123 D CA 2.126 56.146 54.000 0.034 0.000 0.847 123 D CB 0.139 40.970 40.800 0.053 0.000 0.988 123 D HN 0.420 nan 8.370 nan 0.000 0.480 124 V N -3.791 116.149 119.914 0.043 0.000 3.432 124 V HA 0.620 4.735 4.120 -0.009 0.000 0.298 124 V C 1.107 177.205 176.094 0.007 0.000 1.464 124 V CA 0.349 62.671 62.300 0.037 0.000 1.046 124 V CB -0.102 31.765 31.823 0.073 0.000 0.887 124 V HN 0.346 nan 8.190 nan 0.000 0.441 125 G N 1.677 110.475 108.800 -0.005 0.000 2.598 125 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.244 125 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.244 125 G C -0.160 174.717 174.900 -0.040 0.000 1.302 125 G CA 0.084 45.173 45.100 -0.019 0.000 0.903 125 G HN 0.685 nan 8.290 nan 0.000 0.575 126 R N -0.298 120.177 120.500 -0.042 0.000 2.491 126 R HA 0.587 4.921 4.340 -0.009 0.000 0.283 126 R C 0.258 176.516 176.300 -0.071 0.000 1.072 126 R CA 0.382 56.445 56.100 -0.061 0.000 1.048 126 R CB 0.656 30.925 30.300 -0.050 0.000 0.983 126 R HN 0.813 nan 8.270 nan 0.000 0.450 127 L N 2.321 123.479 121.223 -0.107 0.000 2.710 127 L HA 0.507 4.841 4.340 -0.009 0.000 0.260 127 L C -1.821 174.955 176.870 -0.157 0.000 0.993 127 L CA -0.882 53.893 54.840 -0.108 0.000 0.877 127 L CB 2.049 44.048 42.059 -0.100 0.000 1.461 127 L HN 0.420 nan 8.230 nan 0.000 0.413 128 I N 2.954 123.450 120.570 -0.123 0.000 2.582 128 I HA 0.483 4.648 4.170 -0.009 0.000 0.292 128 I C -1.038 175.034 176.117 -0.074 0.000 1.066 128 I CA -0.338 60.848 61.300 -0.191 0.000 1.053 128 I CB 1.824 39.724 38.000 -0.166 0.000 1.241 128 I HN 0.551 nan 8.210 nan 0.000 0.421 129 F N 3.194 123.094 119.950 -0.085 0.000 2.551 129 F HA 0.817 5.341 4.527 -0.005 0.000 0.316 129 F C -0.177 175.603 175.800 -0.033 0.000 1.089 129 F CA -1.033 56.954 58.000 -0.021 0.000 0.915 129 F CB 1.486 40.522 39.000 0.060 0.000 1.186 129 F HN 0.396 nan 8.300 nan 0.000 0.456 130 S N 1.484 117.314 115.700 0.216 0.000 2.607 130 S HA 1.041 5.506 4.470 -0.009 0.000 0.303 130 S C -0.457 174.254 174.600 0.184 0.000 1.086 130 S CA -0.246 58.020 58.200 0.110 0.000 0.995 130 S CB 1.601 64.818 63.200 0.027 0.000 1.084 130 S HN 1.686 nan 8.310 nan 0.000 0.507 131 G N -0.587 108.288 108.800 0.124 0.000 2.488 131 G HA2 0.621 4.576 3.960 -0.009 0.000 0.301 131 G HA3 0.621 4.576 3.960 -0.009 0.000 0.301 131 G C -1.459 173.492 174.900 0.086 0.000 1.339 131 G CA -0.095 45.085 45.100 0.133 0.000 0.803 131 G HN 1.090 nan 8.290 nan 0.000 0.482 132 E N -1.132 119.123 120.200 0.092 0.000 2.195 132 E HA 0.857 5.202 4.350 -0.009 0.000 0.271 132 E C 0.387 177.044 176.600 0.095 0.000 0.923 132 E CA -0.388 56.058 56.400 0.076 0.000 0.790 132 E CB 1.577 31.309 29.700 0.052 0.000 1.155 132 E HN 1.961 nan 8.360 nan 0.000 0.402 133 A N 1.021 123.914 122.820 0.122 0.000 2.366 133 A HA 0.665 4.979 4.320 -0.009 0.000 0.250 133 A C 0.622 178.213 177.584 0.011 0.000 1.099 133 A CA 0.222 52.337 52.037 0.130 0.000 0.794 133 A CB 0.163 19.427 19.000 0.439 0.000 1.056 133 A HN 0.839 nan 8.150 nan 0.000 0.499 134 L N -1.257 119.882 121.223 -0.140 0.000 3.785 134 L HA 0.372 4.707 4.340 -0.009 0.000 0.203 134 L C 0.803 177.687 176.870 0.024 0.000 1.234 134 L CA 0.548 55.334 54.840 -0.091 0.000 1.539 134 L CB 0.211 42.150 42.059 -0.200 0.000 1.841 134 L HN 0.940 nan 8.230 nan 0.000 0.835 135 T N -3.245 111.296 114.554 -0.022 0.000 2.787 135 T HA 0.378 4.723 4.350 -0.009 0.000 0.297 135 T C -1.537 173.344 174.700 0.302 0.000 1.221 135 T CA -0.458 61.762 62.100 0.199 0.000 1.006 135 T CB 1.743 70.694 68.868 0.138 0.000 1.328 135 T HN 0.137 nan 8.240 nan 0.000 0.509 136 Y N 1.049 121.534 120.300 0.308 0.000 2.313 136 Y HA 0.591 5.136 4.550 -0.008 0.000 0.332 136 Y C -0.470 175.546 175.900 0.194 0.000 1.071 136 Y CA -0.549 57.750 58.100 0.331 0.000 1.169 136 Y CB 0.986 39.617 38.460 0.284 0.000 1.192 136 Y HN 0.661 nan 8.280 nan 0.000 0.487 137 K N 5.422 125.517 120.400 -0.509 0.000 2.244 137 K HA 0.218 4.533 4.320 -0.009 0.000 0.260 137 K C -0.084 176.122 176.600 -0.658 0.000 0.951 137 K CA -0.551 55.498 56.287 -0.397 0.000 0.826 137 K CB 1.568 33.989 32.500 -0.132 0.000 1.108 137 K HN 0.860 nan 8.250 nan 0.000 0.433 138 D N 0.642 120.838 120.400 -0.340 0.000 2.123 138 D HA -0.020 4.615 4.640 -0.009 0.000 0.200 138 D C 0.849 177.088 176.300 -0.101 0.000 0.976 138 D CA 1.478 55.383 54.000 -0.158 0.000 0.831 138 D CB 0.182 40.997 40.800 0.024 0.000 0.974 138 D HN 0.552 nan 8.370 nan 0.000 0.469 139 I N -2.324 118.190 120.570 -0.093 0.000 2.752 139 I HA 0.400 4.565 4.170 -0.009 0.000 0.295 139 I C -1.427 174.629 176.117 -0.101 0.000 1.219 139 I CA -0.930 60.324 61.300 -0.076 0.000 1.030 139 I CB 2.610 40.586 38.000 -0.041 0.000 1.259 139 I HN -0.379 nan 8.210 nan 0.000 0.423 140 V N 5.944 125.776 119.914 -0.137 0.000 2.577 140 V HA 0.615 4.730 4.120 -0.009 0.000 0.303 140 V C -0.247 175.726 176.094 -0.201 0.000 1.042 140 V CA -0.666 61.511 62.300 -0.206 0.000 0.872 140 V CB 1.913 33.513 31.823 -0.372 0.000 0.998 140 V HN 0.797 nan 8.190 nan 0.000 0.423 141 V N 4.536 124.346 119.914 -0.174 0.000 2.432 141 V HA 0.650 4.764 4.120 -0.009 0.000 0.275 141 V C -0.059 175.925 176.094 -0.184 0.000 1.043 141 V CA -0.406 61.806 62.300 -0.147 0.000 0.925 141 V CB 0.944 32.708 31.823 -0.100 0.000 0.985 141 V HN 0.654 nan 8.190 nan 0.000 0.466 142 L N 4.899 126.014 121.223 -0.179 0.000 2.479 142 L HA 0.393 4.727 4.340 -0.009 0.000 0.249 142 L C 1.907 178.696 176.870 -0.135 0.000 1.178 142 L CA -0.375 54.351 54.840 -0.189 0.000 0.811 142 L CB 0.820 42.762 42.059 -0.195 0.000 1.187 142 L HN 0.929 nan 8.230 nan 0.000 0.480 143 M N -0.474 119.052 119.600 -0.123 0.000 2.476 143 M HA -0.065 4.410 4.480 -0.009 0.000 0.262 143 M C 0.948 177.204 176.300 -0.073 0.000 1.079 143 M CA 1.270 56.516 55.300 -0.090 0.000 1.104 143 M CB -0.315 32.238 32.600 -0.079 0.000 1.409 143 M HN 0.641 nan 8.290 nan 0.000 0.467 144 D N 0.135 120.488 120.400 -0.079 0.000 2.340 144 D HA 0.149 4.784 4.640 -0.009 0.000 0.220 144 D C 1.351 177.618 176.300 -0.053 0.000 1.039 144 D CA 0.800 54.764 54.000 -0.060 0.000 0.866 144 D CB -0.042 40.723 40.800 -0.059 0.000 0.913 144 D HN 0.630 nan 8.370 nan 0.000 0.523 145 G N 0.319 109.082 108.800 -0.062 0.000 2.157 145 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.239 145 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.239 145 G C -0.093 174.775 174.900 -0.054 0.000 0.982 145 G CA 0.132 45.201 45.100 -0.052 0.000 0.650 145 G HN 0.486 nan 8.290 nan 0.000 0.527 146 D N 0.138 120.497 120.400 -0.068 0.000 2.423 146 D HA 0.733 5.368 4.640 -0.009 0.000 0.255 146 D C 0.383 176.634 176.300 -0.082 0.000 1.174 146 D CA 0.574 54.534 54.000 -0.067 0.000 1.008 146 D CB 1.270 42.025 40.800 -0.076 0.000 1.101 146 D HN 0.083 nan 8.370 nan 0.000 0.516 147 T N 0.619 115.131 114.554 -0.070 0.000 2.896 147 T HA 0.590 4.935 4.350 -0.009 0.000 0.297 147 T C -0.410 174.247 174.700 -0.071 0.000 1.108 147 T CA -0.652 61.402 62.100 -0.077 0.000 1.004 147 T CB 1.440 70.278 68.868 -0.050 0.000 1.159 147 T HN 0.262 nan 8.240 nan 0.000 0.499 148 M N 2.964 122.513 119.600 -0.084 0.000 2.324 148 M HA 0.392 4.867 4.480 -0.009 0.000 0.288 148 M C -2.726 173.549 176.300 -0.043 0.000 1.097 148 M CA -1.838 53.427 55.300 -0.058 0.000 0.928 148 M CB 3.237 35.782 32.600 -0.092 0.000 1.648 148 M HN 0.326 nan 8.290 nan 0.000 0.460 149 P HA 0.255 nan 4.420 nan 0.000 0.284 149 P C 0.138 177.466 177.300 0.047 0.000 1.292 149 P CA -0.054 63.061 63.100 0.024 0.000 0.800 149 P CB 0.583 32.322 31.700 0.065 0.000 1.188 150 G N 0.175 109.017 108.800 0.069 0.000 2.101 150 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.247 150 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.247 150 G C -0.398 174.586 174.900 0.139 0.000 0.740 150 G CA 0.226 45.428 45.100 0.170 0.000 1.130 150 G HN 0.390 nan 8.290 nan 0.000 0.342 151 L N 0.707 121.881 121.223 -0.081 0.000 2.354 151 L HA 0.733 5.067 4.340 -0.009 0.000 0.269 151 L C -0.216 176.764 176.870 0.183 0.000 1.005 151 L CA -1.305 53.596 54.840 0.101 0.000 0.819 151 L CB 1.994 44.098 42.059 0.076 0.000 1.311 151 L HN 0.267 nan 8.230 nan 0.000 0.423 152 F N 2.280 122.349 119.950 0.199 0.000 2.426 152 F HA 0.742 5.264 4.527 -0.008 0.000 0.348 152 F C 0.139 176.035 175.800 0.159 0.000 1.124 152 F CA -0.773 57.371 58.000 0.240 0.000 1.008 152 F CB 1.192 40.387 39.000 0.326 0.000 1.139 152 F HN 0.475 nan 8.300 nan 0.000 0.452 153 A N 5.504 127.993 122.820 -0.551 0.000 2.264 153 A HA 0.785 5.100 4.320 -0.009 0.000 0.304 153 A C -1.765 175.302 177.584 -0.862 0.000 1.100 153 A CA -0.267 51.259 52.037 -0.853 0.000 0.839 153 A CB 0.521 19.073 19.000 -0.748 0.000 1.121 153 A HN 1.014 nan 8.150 nan 0.000 0.496 154 Y N -2.452 117.475 120.300 -0.622 0.000 2.583 154 Y HA 0.486 5.029 4.550 -0.011 0.000 0.330 154 Y C -0.822 174.929 175.900 -0.248 0.000 1.185 154 Y CA -1.297 56.567 58.100 -0.393 0.000 1.107 154 Y CB 0.675 38.980 38.460 -0.259 0.000 1.344 154 Y HN 0.535 nan 8.280 nan 0.000 0.463 155 K N 2.277 122.687 120.400 0.016 0.000 2.338 155 K HA 0.709 5.024 4.320 -0.009 0.000 0.290 155 K C -0.526 176.138 176.600 0.106 0.000 1.069 155 K CA 0.263 56.549 56.287 -0.002 0.000 0.941 155 K CB 0.420 32.920 32.500 -0.000 0.000 1.023 155 K HN 0.830 nan 8.250 nan 0.000 0.477 156 A N 1.849 124.703 122.820 0.057 0.000 2.599 156 A HA 0.716 5.031 4.320 -0.009 0.000 0.290 156 A C -1.654 175.893 177.584 -0.061 0.000 1.101 156 A CA -0.829 51.260 52.037 0.086 0.000 0.674 156 A CB 1.552 20.719 19.000 0.278 0.000 1.277 156 A HN 0.582 nan 8.150 nan 0.000 0.419 157 A N 1.174 123.939 122.820 -0.090 0.000 2.322 157 A HA 0.698 5.012 4.320 -0.009 0.000 0.327 157 A C 0.231 177.636 177.584 -0.299 0.000 1.394 157 A CA 0.321 52.275 52.037 -0.138 0.000 0.921 157 A CB -0.530 18.441 19.000 -0.049 0.000 1.153 157 A HN 1.759 nan 8.150 nan 0.000 0.523 158 T N 0.022 114.322 114.554 -0.422 0.000 2.926 158 T HA 0.901 5.246 4.350 -0.009 0.000 0.289 158 T C -0.211 174.043 174.700 -0.744 0.000 1.054 158 T CA -0.929 60.718 62.100 -0.755 0.000 1.015 158 T CB 1.640 70.068 68.868 -0.734 0.000 1.167 158 T HN 0.978 nan 8.240 nan 0.000 0.526 159 R N -0.503 119.261 120.500 -1.227 0.000 2.752 159 R HA 0.748 5.083 4.340 -0.009 0.000 0.271 159 R C -0.866 175.116 176.300 -0.531 0.000 1.026 159 R CA -1.314 54.368 56.100 -0.697 0.000 0.901 159 R CB 0.982 30.968 30.300 -0.524 0.000 1.243 159 R HN 0.861 nan 8.270 nan 0.000 0.463 160 A N 0.252 122.941 122.820 -0.219 0.000 2.567 160 A HA 0.400 4.715 4.320 -0.009 0.000 0.240 160 A C 1.303 178.899 177.584 0.020 0.000 1.053 160 A CA 1.269 53.268 52.037 -0.063 0.000 0.755 160 A CB -0.782 18.199 19.000 -0.032 0.000 0.978 160 A HN 1.495 nan 8.150 nan 0.000 0.507 161 G N 0.838 109.710 108.800 0.121 0.000 2.278 161 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.210 161 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.210 161 G C 0.701 175.803 174.900 0.336 0.000 1.000 161 G CA 0.556 45.772 45.100 0.193 0.000 0.635 161 G HN 0.658 nan 8.290 nan 0.000 0.495 162 Y N 1.567 121.908 120.300 0.067 0.000 2.439 162 Y HA 0.539 5.084 4.550 -0.009 0.000 0.292 162 Y C 2.356 178.401 175.900 0.243 0.000 1.130 162 Y CA 0.102 58.249 58.100 0.078 0.000 1.254 162 Y CB -0.752 37.604 38.460 -0.173 0.000 1.000 162 Y HN 0.571 nan 8.280 nan 0.000 0.554 163 A N 0.255 123.369 122.820 0.491 0.000 2.584 163 A HA 0.334 4.649 4.320 -0.009 0.000 0.239 163 A C 1.722 179.437 177.584 0.217 0.000 1.043 163 A CA 1.252 53.524 52.037 0.393 0.000 0.756 163 A CB -0.841 18.317 19.000 0.265 0.000 0.963 163 A HN 0.931 nan 8.150 nan 0.000 0.511 164 G N 1.624 110.547 108.800 0.206 0.000 2.213 164 G HA2 0.008 3.963 3.960 -0.009 0.000 0.236 164 G HA3 0.008 3.963 3.960 -0.009 0.000 0.236 164 G C 0.949 175.930 174.900 0.135 0.000 0.991 164 G CA 0.372 45.542 45.100 0.116 0.000 0.629 164 G HN 2.061 nan 8.290 nan 0.000 0.517 165 G N 0.510 109.422 108.800 0.188 0.000 2.483 165 G HA2 0.670 4.625 3.960 -0.009 0.000 0.248 165 G HA3 0.670 4.625 3.960 -0.009 0.000 0.248 165 G C 0.500 175.471 174.900 0.118 0.000 1.248 165 G CA 0.796 45.966 45.100 0.117 0.000 0.838 165 G HN 1.533 nan 8.290 nan 0.000 0.566 166 A N 0.722 123.554 122.820 0.020 0.000 2.388 166 A HA 0.555 4.870 4.320 -0.009 0.000 0.257 166 A C -0.074 177.450 177.584 -0.100 0.000 1.095 166 A CA -0.255 51.772 52.037 -0.016 0.000 0.791 166 A CB 0.829 19.792 19.000 -0.063 0.000 1.029 166 A HN 0.872 nan 8.150 nan 0.000 0.489 167 V N 3.855 123.712 119.914 -0.094 0.000 2.409 167 V HA 0.391 4.506 4.120 -0.009 0.000 0.291 167 V C -0.175 175.747 176.094 -0.287 0.000 1.020 167 V CA -0.232 61.957 62.300 -0.185 0.000 0.848 167 V CB 1.041 32.827 31.823 -0.061 0.000 0.990 167 V HN 0.752 nan 8.190 nan 0.000 0.430 168 L N 3.959 124.974 121.223 -0.346 0.000 2.334 168 L HA 0.996 5.331 4.340 -0.009 0.000 0.272 168 L C 0.256 176.884 176.870 -0.402 0.000 1.020 168 L CA -0.441 54.154 54.840 -0.407 0.000 0.812 168 L CB 1.851 43.709 42.059 -0.336 0.000 1.264 168 L HN 0.753 nan 8.230 nan 0.000 0.439 174 D N 1.027 121.451 120.400 0.041 0.000 2.493 174 D HA 0.461 5.096 4.640 -0.009 0.000 0.240 174 D C 0.233 176.601 176.300 0.113 0.000 1.142 174 D CA 1.244 55.278 54.000 0.058 0.000 0.872 174 D CB 0.162 40.990 40.800 0.046 0.000 1.173 174 D HN 0.378 nan 8.370 nan 0.000 0.467 175 T N 0.587 115.199 114.554 0.096 0.000 2.934 175 T HA 0.735 5.079 4.350 -0.009 0.000 0.283 175 T C -0.189 174.633 174.700 0.204 0.000 1.005 175 T CA -0.125 62.032 62.100 0.096 0.000 1.041 175 T CB 0.564 69.409 68.868 -0.039 0.000 1.042 175 T HN 0.641 nan 8.240 nan 0.000 0.505 176 F N -0.866 119.022 119.950 -0.102 0.000 2.831 176 F HA 0.732 5.255 4.527 -0.007 0.000 0.318 176 F C -2.051 173.625 175.800 -0.206 0.000 1.174 176 F CA -1.598 56.333 58.000 -0.115 0.000 0.918 176 F CB 0.885 39.846 39.000 -0.066 0.000 1.364 176 F HN 0.343 nan 8.300 nan 0.000 0.475 177 I N 2.369 122.741 120.570 -0.329 0.000 2.321 177 I HA 0.323 4.487 4.170 -0.009 0.000 0.291 177 I C 0.334 176.194 176.117 -0.429 0.000 0.998 177 I CA -0.893 60.046 61.300 -0.601 0.000 1.227 177 I CB 1.660 39.044 38.000 -1.027 0.000 1.368 177 I HN 0.636 nan 8.210 nan 0.000 0.466 178 V N 5.191 124.875 119.914 -0.385 0.000 2.256 178 V HA 0.242 4.357 4.120 -0.009 0.000 0.240 178 V C 1.107 177.287 176.094 0.142 0.000 1.036 178 V CA 1.466 63.711 62.300 -0.091 0.000 1.008 178 V CB -0.578 31.153 31.823 -0.153 0.000 0.648 178 V HN 0.981 nan 8.190 nan 0.000 0.453 179 G N -0.687 108.195 108.800 0.137 0.000 2.494 179 G HA2 0.468 4.423 3.960 -0.009 0.000 0.308 179 G HA3 0.468 4.423 3.960 -0.009 0.000 0.308 179 G C -0.845 174.185 174.900 0.217 0.000 1.263 179 G CA 0.169 45.428 45.100 0.265 0.000 0.840 179 G HN 0.321 nan 8.290 nan 0.000 0.479 180 T N -2.127 112.559 114.554 0.221 0.000 2.829 180 T HA 0.553 4.898 4.350 -0.009 0.000 0.282 180 T C -0.022 174.838 174.700 0.266 0.000 0.990 180 T CA -0.434 61.792 62.100 0.212 0.000 1.028 180 T CB 1.558 70.519 68.868 0.155 0.000 0.951 180 T HN 0.776 nan 8.240 nan 0.000 0.460 181 H N 1.603 120.826 119.070 0.256 0.000 3.001 181 H HA 0.276 4.828 4.556 -0.008 0.000 0.334 181 H C 0.633 176.114 175.328 0.256 0.000 1.034 181 H CA 0.783 57.031 56.048 0.333 0.000 1.420 181 H CB 0.603 30.619 29.762 0.424 0.000 1.405 181 H HN 0.650 nan 8.280 nan 0.000 0.593 182 S N 2.453 117.934 115.700 -0.365 0.000 3.056 182 S HA 0.504 4.969 4.470 -0.009 0.000 0.255 182 S C -0.277 174.169 174.600 -0.256 0.000 1.079 182 S CA 0.223 58.340 58.200 -0.138 0.000 0.810 182 S CB 0.661 63.840 63.200 -0.035 0.000 0.810 182 S HN 0.860 nan 8.310 nan 0.000 0.477 183 A N 0.048 122.612 122.820 -0.428 0.000 2.602 183 A HA 0.872 5.187 4.320 -0.009 0.000 0.290 183 A C -0.465 177.076 177.584 -0.072 0.000 1.114 183 A CA -0.203 51.694 52.037 -0.233 0.000 0.683 183 A CB 1.103 19.942 19.000 -0.269 0.000 1.281 183 A HN 0.617 nan 8.150 nan 0.000 0.416 184 G N -1.756 107.067 108.800 0.039 0.000 2.548 184 G HA2 0.896 4.851 3.960 -0.009 0.000 0.301 184 G HA3 0.896 4.851 3.960 -0.009 0.000 0.301 184 G C -0.395 174.522 174.900 0.027 0.000 1.349 184 G CA 0.161 45.330 45.100 0.115 0.000 0.792 184 G HN 2.393 nan 8.290 nan 0.000 0.481 185 G N -1.447 107.351 108.800 -0.003 0.000 2.358 185 G HA2 0.428 4.383 3.960 -0.009 0.000 0.301 185 G HA3 0.428 4.383 3.960 -0.009 0.000 0.301 185 G C -0.192 174.683 174.900 -0.042 0.000 1.539 185 G CA -0.018 45.062 45.100 -0.033 0.000 0.893 185 G HN 1.406 nan 8.290 nan 0.000 0.636 186 N N -0.230 118.439 118.700 -0.051 0.000 2.718 186 N HA -0.143 4.591 4.740 -0.009 0.000 0.268 186 N C 1.590 177.065 175.510 -0.058 0.000 0.965 186 N CA 1.997 55.017 53.050 -0.050 0.000 0.817 186 N CB -0.408 38.057 38.487 -0.037 0.000 0.914 186 N HN 2.261 nan 8.380 nan 0.000 0.558 187 G N -1.787 106.969 108.800 -0.074 0.000 2.199 187 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.254 187 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.254 187 G C 0.004 174.838 174.900 -0.110 0.000 0.982 187 G CA 0.273 45.327 45.100 -0.078 0.000 0.632 187 G HN 0.792 nan 8.290 nan 0.000 0.529 188 V N 0.301 120.126 119.914 -0.148 0.000 2.656 188 V HA 0.914 5.029 4.120 -0.009 0.000 0.307 188 V C 0.408 176.271 176.094 -0.384 0.000 1.051 188 V CA 0.527 62.655 62.300 -0.286 0.000 0.893 188 V CB 1.814 33.434 31.823 -0.339 0.000 0.999 188 V HN 1.226 nan 8.190 nan 0.000 0.426 189 G N 4.442 112.834 108.800 -0.679 0.000 2.489 189 G HA2 0.726 4.681 3.960 -0.009 0.000 0.327 189 G HA3 0.726 4.681 3.960 -0.009 0.000 0.327 189 G C -2.054 172.059 174.900 -1.312 0.000 1.189 189 G CA -0.561 44.122 45.100 -0.694 0.000 0.962 189 G HN 0.698 nan 8.290 nan 0.000 0.486 190 Y N -0.864 119.079 120.300 -0.594 0.000 2.457 190 Y HA 0.507 5.050 4.550 -0.012 0.000 0.343 190 Y C 0.407 176.227 175.900 -0.134 0.000 0.994 190 Y CA -1.207 56.660 58.100 -0.389 0.000 1.031 190 Y CB 2.002 40.297 38.460 -0.276 0.000 1.246 190 Y HN 0.797 nan 8.280 nan 0.000 0.449 191 C N -0.559 118.933 119.300 0.319 0.000 2.634 191 C HA 0.849 5.304 4.460 -0.009 0.000 0.313 191 C C -0.235 174.929 174.990 0.290 0.000 1.198 191 C CA -0.897 58.326 59.018 0.341 0.000 1.605 191 C CB 1.136 29.187 27.740 0.519 0.000 2.196 191 C HN 0.822 nan 8.230 nan 0.000 0.486 192 S N 2.046 117.873 115.700 0.211 0.000 2.448 192 S HA 0.319 4.783 4.470 -0.009 0.000 0.279 192 S C 0.354 175.096 174.600 0.237 0.000 1.195 192 S CA -0.311 58.002 58.200 0.189 0.000 1.051 192 S CB -0.224 63.043 63.200 0.111 0.000 0.948 192 S HN 0.912 nan 8.310 nan 0.000 0.493 193 C N 3.748 123.224 119.300 0.293 0.000 2.676 193 C HA 0.416 4.871 4.460 -0.009 0.000 0.416 193 C C 0.583 175.746 174.990 0.288 0.000 1.299 193 C CA -0.643 58.562 59.018 0.313 0.000 2.048 193 C CB -0.658 27.302 27.740 0.366 0.000 2.713 193 C HN 0.629 nan 8.230 nan 0.000 0.624 194 V N 2.985 123.098 119.914 0.333 0.000 2.623 194 V HA 0.437 4.552 4.120 -0.009 0.000 0.304 194 V C 0.016 176.316 176.094 0.343 0.000 1.054 194 V CA -0.329 62.173 62.300 0.337 0.000 0.882 194 V CB 1.952 33.959 31.823 0.306 0.000 1.002 194 V HN 1.010 nan 8.190 nan 0.000 0.424 195 S N 4.645 120.486 115.700 0.235 0.000 2.562 195 S HA 0.390 4.855 4.470 -0.009 0.000 0.275 195 S C 0.987 175.642 174.600 0.092 0.000 1.281 195 S CA -0.418 57.879 58.200 0.163 0.000 1.045 195 S CB 1.452 64.707 63.200 0.092 0.000 0.962 195 S HN 0.783 nan 8.310 nan 0.000 0.503 196 R N 1.731 122.302 120.500 0.119 0.000 2.120 196 R HA -0.123 4.212 4.340 -0.009 0.000 0.234 196 R C 2.096 178.381 176.300 -0.025 0.000 1.123 196 R CA 1.948 58.084 56.100 0.061 0.000 0.975 196 R CB -0.673 29.692 30.300 0.108 0.000 0.866 196 R HN 0.888 nan 8.270 nan 0.000 0.446 197 S N 0.212 115.899 115.700 -0.022 0.000 2.371 197 S HA -0.179 4.286 4.470 -0.009 0.000 0.224 197 S C 1.893 176.441 174.600 -0.087 0.000 1.029 197 S CA 1.048 59.215 58.200 -0.055 0.000 0.978 197 S CB -0.288 62.886 63.200 -0.044 0.000 0.833 197 S HN 0.294 nan 8.310 nan 0.000 0.466 198 M N 1.792 121.341 119.600 -0.085 0.000 2.213 198 M HA 0.218 4.693 4.480 -0.009 0.000 0.263 198 M C 1.807 178.001 176.300 -0.176 0.000 1.062 198 M CA 1.261 56.460 55.300 -0.169 0.000 1.105 198 M CB -0.938 31.551 32.600 -0.185 0.000 1.385 198 M HN 0.355 nan 8.290 nan 0.000 0.417 199 L N -1.052 120.110 121.223 -0.102 0.000 2.109 199 L HA -0.165 4.170 4.340 -0.009 0.000 0.207 199 L C 2.458 179.242 176.870 -0.143 0.000 1.086 199 L CA 1.092 55.890 54.840 -0.069 0.000 0.760 199 L CB -0.491 41.467 42.059 -0.168 0.000 0.910 199 L HN 0.360 nan 8.230 nan 0.000 0.437 200 Q N 0.288 119.991 119.800 -0.161 0.000 2.046 200 Q HA -0.219 4.116 4.340 -0.009 0.000 0.200 200 Q C 2.583 178.473 176.000 -0.184 0.000 0.975 200 Q CA 2.578 58.265 55.803 -0.193 0.000 0.836 200 Q CB -0.078 28.579 28.738 -0.135 0.000 0.896 200 Q HN 0.416 nan 8.270 nan 0.000 0.428 201 K N -0.096 120.215 120.400 -0.148 0.000 2.147 201 K HA -0.138 4.177 4.320 -0.009 0.000 0.205 201 K C 1.631 178.154 176.600 -0.129 0.000 1.049 201 K CA 1.659 57.870 56.287 -0.126 0.000 0.936 201 K CB -0.620 31.804 32.500 -0.128 0.000 0.722 201 K HN 0.197 nan 8.250 nan 0.000 0.446 202 M N 0.903 120.405 119.600 -0.162 0.000 2.319 202 M HA -0.005 4.470 4.480 -0.009 0.000 0.265 202 M C 2.289 178.547 176.300 -0.070 0.000 1.068 202 M CA 1.564 56.777 55.300 -0.145 0.000 1.118 202 M CB 0.029 32.564 32.600 -0.109 0.000 1.395 202 M HN 0.328 nan 8.290 nan 0.000 0.435 203 K N -0.387 119.856 120.400 -0.262 0.000 2.025 203 K HA 0.045 4.359 4.320 -0.009 0.000 0.207 203 K C 2.061 178.522 176.600 -0.231 0.000 1.049 203 K CA 1.418 57.368 56.287 -0.563 0.000 0.933 203 K CB -1.040 30.907 32.500 -0.921 0.000 0.714 203 K HN 0.560 nan 8.250 nan 0.000 0.438 204 A N -0.009 122.712 122.820 -0.165 0.000 1.969 204 A HA -0.171 4.144 4.320 -0.009 0.000 0.218 204 A C 2.310 179.873 177.584 -0.035 0.000 1.169 204 A CA 1.805 53.787 52.037 -0.091 0.000 0.635 204 A CB -0.952 18.000 19.000 -0.080 0.000 0.810 204 A HN 0.746 nan 8.150 nan 0.000 0.445 205 H N -0.468 118.541 119.070 -0.102 0.000 2.387 205 H HA -0.039 4.512 4.556 -0.009 0.000 0.299 205 H C 1.655 176.959 175.328 -0.040 0.000 1.090 205 H CA 2.025 58.027 56.048 -0.076 0.000 1.332 205 H CB 0.132 29.820 29.762 -0.124 0.000 1.386 205 H HN 0.239 nan 8.280 nan 0.000 0.516 206 V N 1.243 121.207 119.914 0.083 0.000 3.541 206 V HA 0.051 4.166 4.120 -0.009 0.000 0.267 206 V C 0.569 176.712 176.094 0.083 0.000 1.213 206 V CA 1.163 63.531 62.300 0.113 0.000 1.149 206 V CB -0.948 30.979 31.823 0.173 0.000 0.822 206 V HN 0.825 nan 8.190 nan 0.000 0.462 207 D N 0.000 120.414 120.400 0.024 0.000 6.856 207 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 207 D CA 0.000 54.002 54.000 0.004 0.000 0.868 207 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683