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 2v4y_1_D DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFXXX XAKDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.022 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 6 K N 1.226 121.607 120.400 -0.031 0.000 2.358 6 K HA 0.589 4.913 4.320 0.007 0.000 0.260 6 K C -2.915 173.654 176.600 -0.051 0.000 0.956 6 K CA -1.866 54.401 56.287 -0.034 0.000 0.834 6 K CB 1.266 33.745 32.500 -0.034 0.000 1.102 6 K HN 0.407 nan 8.250 nan 0.000 0.431 7 P HA 0.006 nan 4.420 nan 0.000 0.271 7 P C 0.916 178.152 177.300 -0.107 0.000 1.226 7 P CA -0.365 62.702 63.100 -0.055 0.000 0.765 7 P CB 0.511 32.208 31.700 -0.004 0.000 0.835 8 V N 0.338 120.105 119.914 -0.245 0.000 3.630 8 V HA 0.140 4.264 4.120 0.007 0.000 0.273 8 V C -0.254 175.567 176.094 -0.455 0.000 1.248 8 V CA 0.406 62.477 62.300 -0.381 0.000 1.170 8 V CB -1.855 29.651 31.823 -0.529 0.000 0.899 8 V HN 0.345 nan 8.190 nan 0.000 0.457 9 Y N 0.641 120.933 120.300 -0.012 0.000 2.373 9 Y HA 0.460 5.015 4.550 0.007 0.000 0.336 9 Y C 1.130 177.028 175.900 -0.004 0.000 0.979 9 Y CA -1.096 56.999 58.100 -0.007 0.000 1.080 9 Y CB 2.290 40.743 38.460 -0.012 0.000 1.190 9 Y HN 0.016 nan 8.280 nan 0.000 0.446 10 K N 1.661 122.158 120.400 0.163 0.000 2.314 10 K HA 0.196 4.520 4.320 0.007 0.000 0.198 10 K C 0.374 177.020 176.600 0.077 0.000 1.045 10 K CA 0.412 56.754 56.287 0.091 0.000 0.988 10 K CB 0.931 33.468 32.500 0.062 0.000 0.783 10 K HN 0.512 nan 8.250 nan 0.000 0.484 11 R N 1.519 122.068 120.500 0.082 0.000 2.510 11 R HA 0.354 4.698 4.340 0.007 0.000 0.287 11 R C -1.435 174.866 176.300 0.003 0.000 1.084 11 R CA -0.717 55.408 56.100 0.042 0.000 0.934 11 R CB 1.210 31.534 30.300 0.039 0.000 1.201 11 R HN 0.339 nan 8.270 nan 0.000 0.431 12 I N 1.008 121.566 120.570 -0.020 0.000 2.846 12 I HA 0.573 4.747 4.170 0.007 0.000 0.307 12 I C -1.515 174.578 176.117 -0.040 0.000 1.053 12 I CA -1.278 59.972 61.300 -0.084 0.000 1.050 12 I CB 2.268 40.200 38.000 -0.114 0.000 1.239 12 I HN 0.548 nan 8.210 nan 0.000 0.439 13 L N 5.008 126.202 121.223 -0.048 0.000 2.295 13 L HA 0.491 4.835 4.340 0.007 0.000 0.281 13 L C -1.053 175.819 176.870 0.004 0.000 1.018 13 L CA -0.847 53.986 54.840 -0.011 0.000 0.841 13 L CB 1.365 43.420 42.059 -0.006 0.000 1.218 13 L HN 0.675 nan 8.230 nan 0.000 0.424 14 L N 5.866 127.104 121.223 0.026 0.000 2.313 14 L HA 0.361 4.705 4.340 0.007 0.000 0.282 14 L C -0.346 176.562 176.870 0.063 0.000 1.092 14 L CA 0.316 55.195 54.840 0.066 0.000 0.831 14 L CB 0.463 42.568 42.059 0.077 0.000 1.159 14 L HN 0.465 nan 8.230 nan 0.000 0.442 15 K N 7.026 127.471 120.400 0.075 0.000 2.316 15 K HA 0.399 4.723 4.320 0.007 0.000 0.267 15 K C -1.486 175.139 176.600 0.042 0.000 1.025 15 K CA -0.408 55.909 56.287 0.050 0.000 0.896 15 K CB 0.496 33.023 32.500 0.045 0.000 1.124 15 K HN 0.731 nan 8.250 nan 0.000 0.451 16 L N 1.975 123.217 121.223 0.032 0.000 2.334 16 L HA 0.326 4.670 4.340 0.007 0.000 0.275 16 L C 0.659 177.537 176.870 0.013 0.000 1.036 16 L CA -0.858 53.992 54.840 0.016 0.000 0.807 16 L CB 1.718 43.791 42.059 0.023 0.000 1.231 16 L HN 0.562 nan 8.230 nan 0.000 0.438 17 S N 0.777 116.478 115.700 0.001 0.000 2.565 17 S HA 0.272 4.746 4.470 0.007 0.000 0.274 17 S C 1.252 175.863 174.600 0.017 0.000 1.309 17 S CA 0.005 58.211 58.200 0.010 0.000 1.043 17 S CB 1.506 64.706 63.200 -0.000 0.000 0.939 17 S HN 0.788 nan 8.310 nan 0.000 0.504 18 G N 3.025 111.844 108.800 0.031 0.000 2.469 18 G HA2 -0.225 3.739 3.960 0.007 0.000 0.219 18 G HA3 -0.225 3.739 3.960 0.007 0.000 0.219 18 G C 1.032 175.951 174.900 0.031 0.000 1.150 18 G CA 1.169 46.292 45.100 0.038 0.000 0.763 18 G HN 0.815 nan 8.290 nan 0.000 0.561 19 E N 0.625 120.840 120.200 0.026 0.000 2.209 19 E HA 0.006 4.360 4.350 0.007 0.000 0.196 19 E C 2.696 179.299 176.600 0.005 0.000 0.993 19 E CA 0.877 57.288 56.400 0.018 0.000 0.819 19 E CB -0.358 29.350 29.700 0.013 0.000 0.745 19 E HN 0.424 nan 8.360 nan 0.000 0.477 20 A N 0.317 123.138 122.820 0.001 0.000 2.084 20 A HA -0.169 4.155 4.320 0.007 0.000 0.221 20 A C 1.805 179.388 177.584 -0.002 0.000 1.161 20 A CA 1.129 53.163 52.037 -0.006 0.000 0.653 20 A CB -0.402 18.593 19.000 -0.008 0.000 0.802 20 A HN 0.256 nan 8.150 nan 0.000 0.457 21 L N -1.218 120.006 121.223 0.002 0.000 2.640 21 L HA 0.112 4.457 4.340 0.007 0.000 0.230 21 L C 0.713 177.572 176.870 -0.018 0.000 1.123 21 L CA -0.303 54.536 54.840 -0.002 0.000 0.900 21 L CB -0.240 41.824 42.059 0.008 0.000 1.146 21 L HN 0.396 nan 8.230 nan 0.000 0.484 22 Q N 0.590 120.377 119.800 -0.020 0.000 2.395 22 Q HA 0.182 4.527 4.340 0.007 0.000 0.271 22 Q C 0.725 176.680 176.000 -0.076 0.000 1.026 22 Q CA 0.271 56.044 55.803 -0.050 0.000 0.900 22 Q CB 1.288 30.010 28.738 -0.026 0.000 1.266 22 Q HN 0.289 nan 8.270 nan 0.000 0.430 23 G N 0.388 109.105 108.800 -0.137 0.000 2.582 23 G HA2 0.041 4.005 3.960 0.007 0.000 0.232 23 G HA3 0.041 4.005 3.960 0.007 0.000 0.232 23 G C 0.554 175.385 174.900 -0.115 0.000 1.458 23 G CA -0.162 44.860 45.100 -0.131 0.000 1.062 23 G HN 0.603 nan 8.290 nan 0.000 0.566 24 T N 0.881 115.371 114.554 -0.107 0.000 2.857 24 T HA -0.064 4.290 4.350 0.007 0.000 0.266 24 T C 2.095 176.751 174.700 -0.073 0.000 1.048 24 T CA 1.591 63.649 62.100 -0.070 0.000 1.139 24 T CB -0.156 68.682 68.868 -0.050 0.000 0.874 24 T HN 0.648 nan 8.240 nan 0.000 0.455 25 E N 1.501 121.612 120.200 -0.148 0.000 2.510 25 E HA 0.018 4.372 4.350 0.007 0.000 0.202 25 E C 1.514 178.120 176.600 0.010 0.000 1.072 25 E CA 0.660 56.993 56.400 -0.110 0.000 0.883 25 E CB -0.860 28.646 29.700 -0.323 0.000 0.818 25 E HN 0.545 nan 8.360 nan 0.000 0.548 26 G N 1.288 110.060 108.800 -0.047 0.000 2.176 26 G HA2 -0.272 3.692 3.960 0.007 0.000 0.252 26 G HA3 -0.272 3.692 3.960 0.007 0.000 0.252 26 G C -0.063 174.940 174.900 0.171 0.000 1.024 26 G CA 0.695 45.829 45.100 0.056 0.000 0.755 26 G HN 0.516 nan 8.290 nan 0.000 0.507 27 F N -3.634 116.316 119.950 0.000 0.000 2.773 27 F HA 0.719 5.253 4.527 0.013 0.000 0.314 27 F C 0.736 176.543 175.800 0.011 0.000 1.160 27 F CA -0.245 57.758 58.000 0.004 0.000 0.920 27 F CB 0.696 39.697 39.000 0.002 0.000 1.323 27 F HN 1.696 nan 8.300 nan 0.000 0.457 28 G N 0.976 109.908 108.800 0.219 0.000 2.598 28 G HA2 -0.109 3.855 3.960 0.007 0.000 0.244 28 G HA3 -0.109 3.855 3.960 0.007 0.000 0.244 28 G C -1.393 173.504 174.900 -0.005 0.000 1.302 28 G CA -0.268 44.897 45.100 0.108 0.000 0.903 28 G HN 1.135 nan 8.290 nan 0.000 0.575 29 I N 0.775 121.331 120.570 -0.023 0.000 2.418 29 I HA 0.349 4.523 4.170 0.007 0.000 0.287 29 I C -0.827 175.257 176.117 -0.054 0.000 1.008 29 I CA -0.558 60.727 61.300 -0.025 0.000 1.104 29 I CB 1.904 39.907 38.000 0.005 0.000 1.264 29 I HN 0.559 nan 8.210 nan 0.000 0.438 30 D N 4.997 125.360 120.400 -0.061 0.000 2.313 30 D HA 0.394 5.038 4.640 0.007 0.000 0.239 30 D C 0.998 177.278 176.300 -0.032 0.000 1.142 30 D CA -0.158 53.806 54.000 -0.061 0.000 0.847 30 D CB 1.888 42.645 40.800 -0.070 0.000 1.082 30 D HN 0.620 nan 8.370 nan 0.000 0.480 31 A N 3.227 126.031 122.820 -0.026 0.000 1.917 31 A HA -0.218 4.106 4.320 0.007 0.000 0.219 31 A C 2.102 179.681 177.584 -0.009 0.000 1.182 31 A CA 2.275 54.304 52.037 -0.013 0.000 0.633 31 A CB -0.722 18.273 19.000 -0.010 0.000 0.819 31 A HN 0.642 nan 8.150 nan 0.000 0.448 32 S N -0.393 115.300 115.700 -0.011 0.000 2.371 32 S HA -0.010 4.464 4.470 0.007 0.000 0.224 32 S C 1.838 176.436 174.600 -0.003 0.000 1.029 32 S CA 0.943 59.140 58.200 -0.005 0.000 0.978 32 S CB -0.463 62.734 63.200 -0.007 0.000 0.833 32 S HN 0.392 nan 8.310 nan 0.000 0.466 33 I N 1.293 121.857 120.570 -0.009 0.000 2.567 33 I HA -0.020 4.154 4.170 0.007 0.000 0.257 33 I C 2.004 178.122 176.117 0.001 0.000 1.184 33 I CA 0.881 62.178 61.300 -0.006 0.000 1.451 33 I CB -0.528 37.463 38.000 -0.015 0.000 1.089 33 I HN 0.318 nan 8.210 nan 0.000 0.441 34 L N 0.331 121.554 121.223 -0.001 0.000 2.145 34 L HA -0.054 4.291 4.340 0.007 0.000 0.201 34 L C 2.019 178.894 176.870 0.008 0.000 1.075 34 L CA 1.630 56.472 54.840 0.004 0.000 0.773 34 L CB -0.648 41.412 42.059 0.002 0.000 0.936 34 L HN 0.054 nan 8.230 nan 0.000 0.451 35 D N -0.418 119.986 120.400 0.007 0.000 2.218 35 D HA -0.176 4.468 4.640 0.007 0.000 0.204 35 D C 2.147 178.456 176.300 0.016 0.000 0.976 35 D CA 0.527 54.533 54.000 0.010 0.000 0.853 35 D CB -0.061 40.745 40.800 0.010 0.000 0.939 35 D HN 0.261 nan 8.370 nan 0.000 0.481 36 R N 0.407 120.916 120.500 0.016 0.000 2.073 36 R HA -0.078 4.266 4.340 0.007 0.000 0.234 36 R C 2.171 178.487 176.300 0.026 0.000 1.134 36 R CA 0.863 56.975 56.100 0.021 0.000 0.952 36 R CB -0.430 29.882 30.300 0.019 0.000 0.850 36 R HN 0.178 nan 8.270 nan 0.000 0.433 37 M N -0.060 119.555 119.600 0.025 0.000 2.229 37 M HA -0.078 4.406 4.480 0.007 0.000 0.264 37 M C 2.172 178.489 176.300 0.028 0.000 1.063 37 M CA 1.704 57.023 55.300 0.032 0.000 1.114 37 M CB -0.046 32.571 32.600 0.029 0.000 1.387 37 M HN 0.258 nan 8.290 nan 0.000 0.420 38 A N -0.493 122.338 122.820 0.019 0.000 1.933 38 A HA -0.190 4.134 4.320 0.007 0.000 0.218 38 A C 2.046 179.641 177.584 0.017 0.000 1.175 38 A CA 1.352 53.396 52.037 0.011 0.000 0.628 38 A CB -0.567 18.435 19.000 0.003 0.000 0.814 38 A HN 0.491 nan 8.150 nan 0.000 0.444 39 Q N -0.184 119.631 119.800 0.024 0.000 2.079 39 Q HA -0.157 4.187 4.340 0.007 0.000 0.200 39 Q C 1.895 177.913 176.000 0.030 0.000 0.974 39 Q CA 1.622 57.443 55.803 0.029 0.000 0.840 39 Q CB -0.378 28.378 28.738 0.031 0.000 0.898 39 Q HN 0.821 nan 8.270 nan 0.000 0.430 40 E N 0.332 120.553 120.200 0.034 0.000 2.118 40 E HA -0.159 4.195 4.350 0.007 0.000 0.195 40 E C 2.056 178.676 176.600 0.034 0.000 0.992 40 E CA 0.900 57.324 56.400 0.040 0.000 0.804 40 E CB -0.144 29.590 29.700 0.057 0.000 0.741 40 E HN 0.342 nan 8.360 nan 0.000 0.458 41 I N 1.019 121.607 120.570 0.031 0.000 2.353 41 I HA -0.214 3.960 4.170 0.007 0.000 0.248 41 I C 2.569 178.695 176.117 0.016 0.000 1.119 41 I CA 0.825 62.139 61.300 0.023 0.000 1.417 41 I CB -0.159 37.852 38.000 0.018 0.000 1.078 41 I HN 0.009 nan 8.210 nan 0.000 0.421 42 K N 1.379 121.789 120.400 0.017 0.000 2.103 42 K HA -0.225 4.099 4.320 0.007 0.000 0.207 42 K C 1.858 178.470 176.600 0.019 0.000 1.048 42 K CA 1.557 57.854 56.287 0.018 0.000 0.930 42 K CB 0.049 32.566 32.500 0.029 0.000 0.716 42 K HN 0.332 nan 8.250 nan 0.000 0.444 43 E N 0.683 120.894 120.200 0.020 0.000 2.012 43 E HA -0.209 4.145 4.350 0.007 0.000 0.197 43 E C 2.062 178.670 176.600 0.014 0.000 1.007 43 E CA 1.705 58.115 56.400 0.016 0.000 0.816 43 E CB -0.190 29.520 29.700 0.017 0.000 0.762 43 E HN 0.268 nan 8.360 nan 0.000 0.451 44 L N 0.717 121.948 121.223 0.014 0.000 2.089 44 L HA -0.236 4.108 4.340 0.007 0.000 0.213 44 L C 2.514 179.393 176.870 0.015 0.000 1.079 44 L CA 0.840 55.689 54.840 0.015 0.000 0.758 44 L CB -0.709 41.359 42.059 0.016 0.000 0.891 44 L HN 0.083 nan 8.230 nan 0.000 0.433 45 V N -0.157 119.765 119.914 0.013 0.000 2.358 45 V HA -0.250 3.875 4.120 0.007 0.000 0.246 45 V C 2.347 178.448 176.094 0.012 0.000 1.047 45 V CA 1.818 64.125 62.300 0.011 0.000 1.035 45 V CB -0.439 31.389 31.823 0.007 0.000 0.658 45 V HN 0.456 nan 8.190 nan 0.000 0.452 46 E N -0.170 120.037 120.200 0.012 0.000 2.204 46 E HA -0.152 4.202 4.350 0.007 0.000 0.194 46 E C 1.741 178.346 176.600 0.008 0.000 0.989 46 E CA 0.665 57.072 56.400 0.010 0.000 0.824 46 E CB -0.093 29.613 29.700 0.011 0.000 0.756 46 E HN 0.345 nan 8.360 nan 0.000 0.477 47 L N -0.285 120.944 121.223 0.009 0.000 2.622 47 L HA 0.081 4.425 4.340 0.007 0.000 0.233 47 L C 1.408 178.284 176.870 0.010 0.000 1.156 47 L CA 1.157 56.001 54.840 0.008 0.000 0.866 47 L CB -0.488 41.576 42.059 0.008 0.000 0.980 47 L HN 0.231 nan 8.230 nan 0.000 0.448 48 G N -0.487 108.320 108.800 0.012 0.000 2.143 48 G HA2 -0.286 3.678 3.960 0.007 0.000 0.248 48 G HA3 -0.286 3.678 3.960 0.007 0.000 0.248 48 G C 0.406 175.318 174.900 0.020 0.000 0.991 48 G CA 0.159 45.267 45.100 0.013 0.000 0.689 48 G HN 0.338 nan 8.290 nan 0.000 0.522 49 I N 0.666 121.251 120.570 0.024 0.000 2.428 49 I HA 0.255 4.430 4.170 0.007 0.000 0.289 49 I C 0.812 176.945 176.117 0.026 0.000 1.019 49 I CA -0.455 60.865 61.300 0.034 0.000 1.351 49 I CB 1.056 39.081 38.000 0.042 0.000 1.412 49 I HN 0.113 nan 8.210 nan 0.000 0.513 50 Q N 5.051 124.868 119.800 0.028 0.000 2.295 50 Q HA 0.389 4.733 4.340 0.007 0.000 0.259 50 Q C -1.035 174.977 176.000 0.020 0.000 0.976 50 Q CA -0.390 55.425 55.803 0.022 0.000 0.923 50 Q CB 1.779 30.530 28.738 0.023 0.000 1.185 50 Q HN 0.426 nan 8.270 nan 0.000 0.410 51 V N 2.229 122.153 119.914 0.016 0.000 2.378 51 V HA 0.534 4.658 4.120 0.007 0.000 0.288 51 V C 0.294 176.399 176.094 0.019 0.000 1.016 51 V CA -0.750 61.559 62.300 0.015 0.000 0.840 51 V CB 1.628 33.459 31.823 0.013 0.000 0.994 51 V HN 0.856 nan 8.190 nan 0.000 0.431 52 G N 3.706 112.519 108.800 0.022 0.000 2.343 52 G HA2 0.616 4.580 3.960 0.007 0.000 0.319 52 G HA3 0.616 4.580 3.960 0.007 0.000 0.319 52 G C -0.950 173.966 174.900 0.027 0.000 1.126 52 G CA -0.400 44.718 45.100 0.031 0.000 0.889 52 G HN 0.530 nan 8.290 nan 0.000 0.457 53 V N 2.281 122.212 119.914 0.028 0.000 2.555 53 V HA 0.517 4.641 4.120 0.007 0.000 0.302 53 V C -0.310 175.797 176.094 0.020 0.000 1.038 53 V CA -0.761 61.555 62.300 0.027 0.000 0.887 53 V CB 1.867 33.706 31.823 0.027 0.000 0.991 53 V HN 0.493 nan 8.190 nan 0.000 0.434 54 V N 6.019 125.944 119.914 0.018 0.000 2.407 54 V HA 0.516 4.640 4.120 0.007 0.000 0.291 54 V C -0.268 175.836 176.094 0.016 0.000 1.018 54 V CA -0.268 62.037 62.300 0.007 0.000 0.842 54 V CB 1.611 33.431 31.823 -0.006 0.000 0.996 54 V HN 0.667 nan 8.190 nan 0.000 0.426 55 I N 3.585 124.165 120.570 0.016 0.000 2.525 55 I HA 0.641 4.815 4.170 0.007 0.000 0.301 55 I C 1.014 177.147 176.117 0.026 0.000 0.992 55 I CA -0.435 60.879 61.300 0.023 0.000 1.162 55 I CB 1.946 39.961 38.000 0.025 0.000 1.332 55 I HN 0.655 nan 8.210 nan 0.000 0.458 56 G N 2.050 110.870 108.800 0.033 0.000 2.525 56 G HA2 0.476 4.440 3.960 0.007 0.000 0.287 56 G HA3 0.476 4.440 3.960 0.007 0.000 0.287 56 G C 0.498 175.432 174.900 0.056 0.000 1.350 56 G CA -0.189 44.938 45.100 0.045 0.000 1.039 56 G HN 0.833 nan 8.290 nan 0.000 0.513 57 G N -1.680 107.167 108.800 0.079 0.000 3.829 57 G HA2 0.374 4.338 3.960 0.007 0.000 0.279 57 G HA3 0.374 4.338 3.960 0.007 0.000 0.279 57 G C 1.144 176.124 174.900 0.133 0.000 1.008 57 G CA 1.044 46.207 45.100 0.104 0.000 0.840 57 G HN 0.951 nan 8.290 nan 0.000 0.474 58 G N 2.072 110.931 108.800 0.098 0.000 2.448 58 G HA2 -0.224 3.740 3.960 0.007 0.000 0.219 58 G HA3 -0.224 3.740 3.960 0.007 0.000 0.219 58 G C 1.613 176.556 174.900 0.073 0.000 1.127 58 G CA 1.267 46.412 45.100 0.076 0.000 0.766 58 G HN 0.517 nan 8.290 nan 0.000 0.552 59 N N 0.503 119.252 118.700 0.083 0.000 2.396 59 N HA 0.011 4.755 4.740 0.007 0.000 0.180 59 N C 1.819 177.414 175.510 0.142 0.000 1.028 59 N CA 0.705 53.814 53.050 0.098 0.000 0.893 59 N CB -0.250 38.281 38.487 0.073 0.000 0.967 59 N HN 0.402 nan 8.380 nan 0.000 0.440 60 L N -2.079 119.231 121.223 0.146 0.000 2.642 60 L HA 0.355 4.699 4.340 0.007 0.000 0.233 60 L C -0.480 176.528 176.870 0.231 0.000 1.077 60 L CA -0.135 54.808 54.840 0.172 0.000 0.879 60 L CB 0.467 42.613 42.059 0.144 0.000 1.151 60 L HN -0.013 nan 8.230 nan 0.000 0.495 61 F N 0.235 120.209 119.950 0.041 0.000 2.671 61 F HA 0.392 4.917 4.527 -0.002 0.000 0.332 61 F C 0.567 176.380 175.800 0.023 0.000 1.189 61 F CA -0.869 57.146 58.000 0.025 0.000 0.988 61 F CB 0.720 39.734 39.000 0.022 0.000 1.258 61 F HN -0.241 nan 8.300 nan 0.000 0.471 62 R N 3.009 123.141 120.500 -0.613 0.000 2.033 62 R HA 0.297 4.642 4.340 0.007 0.000 0.219 62 R C 1.327 177.045 176.300 -0.970 0.000 1.223 62 R CA 0.858 56.625 56.100 -0.555 0.000 0.971 62 R CB -1.044 29.075 30.300 -0.302 0.000 0.855 62 R HN 1.004 nan 8.270 nan 0.000 0.452 63 G N 0.747 108.981 108.800 -0.944 0.000 2.179 63 G HA2 -0.310 3.654 3.960 0.007 0.000 0.257 63 G HA3 -0.310 3.654 3.960 0.007 0.000 0.257 63 G C 0.943 175.667 174.900 -0.294 0.000 1.010 63 G CA 0.849 45.508 45.100 -0.735 0.000 0.736 63 G HN 0.585 nan 8.290 nan 0.000 0.513 64 A N -0.339 122.340 122.820 -0.234 0.000 1.968 64 A HA 0.401 4.725 4.320 0.007 0.000 0.217 64 A C 2.663 180.202 177.584 -0.075 0.000 1.169 64 A CA 1.955 53.924 52.037 -0.114 0.000 0.638 64 A CB -0.629 18.313 19.000 -0.098 0.000 0.812 64 A HN 1.476 nan 8.150 nan 0.000 0.446 65 G N -0.181 108.566 108.800 -0.087 0.000 2.408 65 G HA2 -0.087 3.877 3.960 0.007 0.000 0.217 65 G HA3 -0.087 3.877 3.960 0.007 0.000 0.217 65 G C 1.509 176.393 174.900 -0.027 0.000 1.150 65 G CA 0.937 46.005 45.100 -0.053 0.000 0.776 65 G HN 0.416 nan 8.290 nan 0.000 0.542 66 L N 0.588 121.799 121.223 -0.019 0.000 2.156 66 L HA 0.066 4.410 4.340 0.007 0.000 0.208 66 L C 3.339 180.231 176.870 0.038 0.000 1.095 66 L CA 0.777 55.635 54.840 0.029 0.000 0.770 66 L CB -0.268 41.845 42.059 0.090 0.000 0.914 66 L HN 0.281 nan 8.230 nan 0.000 0.439 67 A N 0.152 122.990 122.820 0.030 0.000 1.877 67 A HA -0.255 4.070 4.320 0.007 0.000 0.216 67 A C 2.395 179.989 177.584 0.016 0.000 1.186 67 A CA 1.876 53.933 52.037 0.034 0.000 0.620 67 A CB -0.453 18.564 19.000 0.028 0.000 0.822 67 A HN 0.301 nan 8.150 nan 0.000 0.443 68 K N -0.257 120.144 120.400 0.001 0.000 2.103 68 K HA -0.131 4.193 4.320 0.007 0.000 0.207 68 K C 1.862 178.463 176.600 0.002 0.000 1.048 68 K CA 1.306 57.592 56.287 -0.003 0.000 0.930 68 K CB -0.296 32.196 32.500 -0.012 0.000 0.716 68 K HN 0.390 nan 8.250 nan 0.000 0.444 69 A N -0.177 122.647 122.820 0.006 0.000 2.239 69 A HA 0.128 4.452 4.320 0.007 0.000 0.209 69 A C 1.261 178.853 177.584 0.013 0.000 1.171 69 A CA 1.092 53.134 52.037 0.008 0.000 0.768 69 A CB -0.293 18.713 19.000 0.010 0.000 0.790 69 A HN 0.597 nan 8.150 nan 0.000 0.478 70 G N -1.608 107.203 108.800 0.017 0.000 2.154 70 G HA2 -0.216 3.748 3.960 0.007 0.000 0.186 70 G HA3 -0.216 3.748 3.960 0.007 0.000 0.186 70 G C 0.232 175.149 174.900 0.029 0.000 1.000 70 G CA 0.068 45.180 45.100 0.019 0.000 0.664 70 G HN 0.772 nan 8.290 nan 0.000 0.513 71 M N 1.616 121.239 119.600 0.039 0.000 2.251 71 M HA 0.211 4.695 4.480 0.007 0.000 0.343 71 M C 0.728 177.060 176.300 0.053 0.000 1.245 71 M CA -0.163 55.168 55.300 0.051 0.000 1.061 71 M CB 0.332 32.977 32.600 0.076 0.000 1.723 71 M HN 0.286 nan 8.290 nan 0.000 0.449 72 N N 3.474 122.202 118.700 0.046 0.000 2.412 72 N HA -0.085 4.659 4.740 0.007 0.000 0.258 72 N C 0.545 176.093 175.510 0.063 0.000 1.236 72 N CA 0.174 53.254 53.050 0.049 0.000 0.882 72 N CB 0.793 39.302 38.487 0.037 0.000 1.066 72 N HN 0.766 nan 8.380 nan 0.000 0.465 73 R N 3.284 123.848 120.500 0.108 0.000 2.103 73 R HA -0.100 4.244 4.340 0.007 0.000 0.242 73 R C 1.822 178.173 176.300 0.086 0.000 1.142 73 R CA 1.419 57.629 56.100 0.183 0.000 0.960 73 R CB -0.782 29.709 30.300 0.319 0.000 0.858 73 R HN 0.582 nan 8.270 nan 0.000 0.439 74 V N -0.569 119.350 119.914 0.008 0.000 2.261 74 V HA -0.249 3.875 4.120 0.007 0.000 0.246 74 V C 2.321 178.133 176.094 -0.471 0.000 1.047 74 V CA 1.946 64.022 62.300 -0.374 0.000 1.015 74 V CB -0.533 31.131 31.823 -0.265 0.000 0.642 74 V HN 0.148 nan 8.190 nan 0.000 0.446 75 V N 0.967 120.757 119.914 -0.207 0.000 2.324 75 V HA -0.255 3.869 4.120 0.007 0.000 0.250 75 V C 2.624 178.652 176.094 -0.110 0.000 1.060 75 V CA 2.303 64.541 62.300 -0.103 0.000 1.042 75 V CB -1.555 30.260 31.823 -0.013 0.000 0.650 75 V HN 0.634 nan 8.190 nan 0.000 0.450 76 G N -0.361 108.409 108.800 -0.051 0.000 2.459 76 G HA2 -0.284 3.680 3.960 0.007 0.000 0.217 76 G HA3 -0.284 3.680 3.960 0.007 0.000 0.217 76 G C 1.239 176.100 174.900 -0.065 0.000 1.183 76 G CA 1.146 46.267 45.100 0.035 0.000 0.776 76 G HN 0.505 nan 8.290 nan 0.000 0.552 77 D N -0.252 120.081 120.400 -0.112 0.000 2.178 77 D HA -0.026 4.618 4.640 0.007 0.000 0.202 77 D C 2.078 178.305 176.300 -0.121 0.000 0.974 77 D CA 0.665 54.586 54.000 -0.131 0.000 0.841 77 D CB -0.380 40.265 40.800 -0.259 0.000 0.953 77 D HN 0.575 nan 8.370 nan 0.000 0.478 78 H N -0.666 118.295 119.070 -0.182 0.000 2.387 78 H HA 0.013 4.572 4.556 0.004 0.000 0.299 78 H C 2.130 177.320 175.328 -0.230 0.000 1.090 78 H CA 0.620 56.565 56.048 -0.173 0.000 1.332 78 H CB 0.151 29.827 29.762 -0.142 0.000 1.386 78 H HN 0.097 nan 8.280 nan 0.000 0.516 79 M N -0.320 119.128 119.600 -0.253 0.000 2.132 79 M HA -0.099 4.385 4.480 0.007 0.000 0.263 79 M C 2.729 178.715 176.300 -0.524 0.000 1.065 79 M CA 1.461 56.441 55.300 -0.534 0.000 1.122 79 M CB -0.233 31.724 32.600 -1.071 0.000 1.365 79 M HN 0.377 nan 8.290 nan 0.000 0.411 80 G N 0.015 108.549 108.800 -0.442 0.000 2.422 80 G HA2 -0.234 3.730 3.960 0.007 0.000 0.218 80 G HA3 -0.234 3.730 3.960 0.007 0.000 0.218 80 G C 1.552 176.439 174.900 -0.022 0.000 1.146 80 G CA 0.650 45.713 45.100 -0.062 0.000 0.769 80 G HN 0.361 nan 8.290 nan 0.000 0.547 81 M N -0.057 119.521 119.600 -0.037 0.000 2.080 81 M HA 0.035 4.519 4.480 0.007 0.000 0.260 81 M C 2.449 178.733 176.300 -0.026 0.000 1.068 81 M CA 1.314 56.608 55.300 -0.011 0.000 1.109 81 M CB -0.173 32.434 32.600 0.012 0.000 1.342 81 M HN 0.194 nan 8.290 nan 0.000 0.405 82 L N -0.313 120.877 121.223 -0.056 0.000 2.046 82 L HA -0.170 4.174 4.340 0.007 0.000 0.208 82 L C 2.752 179.608 176.870 -0.023 0.000 1.077 82 L CA 1.127 55.938 54.840 -0.050 0.000 0.747 82 L CB -1.174 40.841 42.059 -0.073 0.000 0.896 82 L HN 0.406 nan 8.230 nan 0.000 0.432 83 A N 0.621 123.429 122.820 -0.021 0.000 1.917 83 A HA -0.299 4.025 4.320 0.007 0.000 0.219 83 A C 2.449 180.057 177.584 0.040 0.000 1.182 83 A CA 2.725 54.782 52.037 0.034 0.000 0.633 83 A CB -1.157 17.898 19.000 0.092 0.000 0.819 83 A HN 0.559 nan 8.150 nan 0.000 0.448 84 T N -2.652 111.921 114.554 0.032 0.000 2.881 84 T HA -0.081 4.273 4.350 0.007 0.000 0.270 84 T C 1.585 176.297 174.700 0.020 0.000 1.068 84 T CA 1.596 63.714 62.100 0.030 0.000 1.131 84 T CB -0.644 68.238 68.868 0.023 0.000 0.871 84 T HN 0.129 nan 8.240 nan 0.000 0.479 85 V N 1.112 121.033 119.914 0.012 0.000 2.591 85 V HA 0.013 4.137 4.120 0.007 0.000 0.249 85 V C 2.714 178.817 176.094 0.016 0.000 1.053 85 V CA 1.525 63.831 62.300 0.010 0.000 1.068 85 V CB -0.721 31.102 31.823 -0.000 0.000 0.689 85 V HN 0.456 nan 8.190 nan 0.000 0.462 86 M N 0.118 119.730 119.600 0.020 0.000 2.099 86 M HA -0.126 4.358 4.480 0.007 0.000 0.262 86 M C 2.238 178.556 176.300 0.029 0.000 1.067 86 M CA 1.663 56.978 55.300 0.025 0.000 1.124 86 M CB -0.605 32.014 32.600 0.032 0.000 1.353 86 M HN 0.318 nan 8.290 nan 0.000 0.410 87 N N 0.713 119.433 118.700 0.034 0.000 2.069 87 N HA -0.122 4.622 4.740 0.007 0.000 0.191 87 N C 1.815 177.342 175.510 0.028 0.000 1.031 87 N CA 1.863 54.933 53.050 0.033 0.000 0.852 87 N CB -0.911 37.598 38.487 0.036 0.000 1.018 87 N HN 0.455 nan 8.380 nan 0.000 0.423 88 G N 1.107 109.923 108.800 0.026 0.000 2.422 88 G HA2 -0.190 3.774 3.960 0.007 0.000 0.218 88 G HA3 -0.190 3.774 3.960 0.007 0.000 0.218 88 G C 1.556 176.475 174.900 0.030 0.000 1.146 88 G CA 0.355 45.471 45.100 0.026 0.000 0.769 88 G HN 0.173 nan 8.290 nan 0.000 0.547 89 L N 1.337 122.578 121.223 0.028 0.000 2.046 89 L HA 0.084 4.428 4.340 0.007 0.000 0.208 89 L C 3.185 180.074 176.870 0.032 0.000 1.077 89 L CA 1.847 56.704 54.840 0.030 0.000 0.747 89 L CB -0.990 41.083 42.059 0.022 0.000 0.896 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 A N -1.461 121.376 122.820 0.028 0.000 1.898 90 A HA -0.259 4.065 4.320 0.007 0.000 0.216 90 A C 2.295 179.895 177.584 0.026 0.000 1.181 90 A CA 2.066 54.118 52.037 0.025 0.000 0.620 90 A CB -0.559 18.454 19.000 0.022 0.000 0.819 90 A HN 0.446 nan 8.150 nan 0.000 0.442 91 M N -0.259 119.356 119.600 0.025 0.000 2.132 91 M HA -0.058 4.426 4.480 0.007 0.000 0.263 91 M C 2.095 178.406 176.300 0.018 0.000 1.065 91 M CA 1.945 57.256 55.300 0.019 0.000 1.122 91 M CB -0.452 32.159 32.600 0.018 0.000 1.365 91 M HN 0.435 nan 8.290 nan 0.000 0.411 92 R N -0.367 120.155 120.500 0.037 0.000 2.091 92 R HA -0.224 4.121 4.340 0.007 0.000 0.238 92 R C 1.849 178.233 176.300 0.140 0.000 1.136 92 R CA 2.293 58.431 56.100 0.065 0.000 0.959 92 R CB -0.641 29.724 30.300 0.109 0.000 0.856 92 R HN 0.597 nan 8.270 nan 0.000 0.437 93 D N -0.281 120.186 120.400 0.113 0.000 2.084 93 D HA -0.110 4.534 4.640 0.007 0.000 0.196 93 D C 1.823 178.161 176.300 0.062 0.000 0.985 93 D CA 1.735 55.800 54.000 0.108 0.000 0.826 93 D CB -0.108 40.720 40.800 0.046 0.000 0.978 93 D HN 0.328 nan 8.370 nan 0.000 0.456 94 A N 0.172 123.007 122.820 0.025 0.000 1.958 94 A HA -0.173 4.151 4.320 0.007 0.000 0.221 94 A C 2.411 179.982 177.584 -0.021 0.000 1.178 94 A CA 1.437 53.475 52.037 0.001 0.000 0.642 94 A CB -0.950 18.052 19.000 0.002 0.000 0.816 94 A HN 0.424 nan 8.150 nan 0.000 0.453 95 L N -2.189 119.007 121.223 -0.045 0.000 2.109 95 L HA -0.141 4.203 4.340 0.007 0.000 0.207 95 L C 2.463 179.237 176.870 -0.160 0.000 1.086 95 L CA 1.419 56.194 54.840 -0.109 0.000 0.760 95 L CB -0.589 41.371 42.059 -0.166 0.000 0.910 95 L HN 0.487 nan 8.230 nan 0.000 0.437 96 H N -0.599 118.428 119.070 -0.071 0.000 2.457 96 H HA -0.032 4.528 4.556 0.006 0.000 0.294 96 H C 2.210 177.390 175.328 -0.248 0.000 1.064 96 H CA 0.961 56.938 56.048 -0.119 0.000 1.330 96 H CB 0.161 29.867 29.762 -0.092 0.000 1.395 96 H HN 0.129 nan 8.280 nan 0.000 0.541 97 R N 0.002 120.439 120.500 -0.104 0.000 2.236 97 R HA 0.114 4.458 4.340 0.007 0.000 0.208 97 R C 1.371 177.515 176.300 -0.260 0.000 1.036 97 R CA 0.704 56.671 56.100 -0.221 0.000 1.001 97 R CB 0.366 30.607 30.300 -0.098 0.000 0.896 97 R HN 0.182 nan 8.270 nan 0.000 0.464 98 A N -0.191 122.550 122.820 -0.132 0.000 2.415 98 A HA 0.103 4.427 4.320 0.007 0.000 0.248 98 A C -0.493 177.169 177.584 0.130 0.000 1.299 98 A CA -0.443 51.606 52.037 0.020 0.000 0.899 98 A CB -0.276 18.741 19.000 0.028 0.000 0.997 98 A HN 0.436 nan 8.150 nan 0.000 0.506 99 Y N -2.478 117.832 120.300 0.018 0.000 3.305 99 Y HA -0.199 4.356 4.550 0.008 0.000 0.212 99 Y C -0.073 175.822 175.900 -0.008 0.000 1.248 99 Y CA 0.448 58.559 58.100 0.019 0.000 1.359 99 Y CB -2.406 36.065 38.460 0.018 0.000 1.407 99 Y HN 0.140 nan 8.280 nan 0.000 0.572 100 V N 0.591 120.515 119.914 0.017 0.000 2.417 100 V HA 0.253 4.377 4.120 0.007 0.000 0.291 100 V C 0.323 176.318 176.094 -0.164 0.000 1.024 100 V CA -1.356 60.918 62.300 -0.043 0.000 0.861 100 V CB 1.819 33.604 31.823 -0.063 0.000 0.985 100 V HN 0.320 nan 8.190 nan 0.000 0.436 101 N N 2.994 121.642 118.700 -0.087 0.000 2.468 101 N HA 0.539 5.283 4.740 0.007 0.000 0.265 101 N C -0.238 175.167 175.510 -0.175 0.000 1.199 101 N CA 0.128 53.121 53.050 -0.095 0.000 0.928 101 N CB 0.828 39.320 38.487 0.008 0.000 1.059 101 N HN 0.943 nan 8.380 nan 0.000 0.467 102 A N 2.215 124.868 122.820 -0.279 0.000 2.517 102 A HA 0.599 4.923 4.320 0.007 0.000 0.297 102 A C -0.890 176.713 177.584 0.033 0.000 1.050 102 A CA -0.837 51.095 52.037 -0.175 0.000 0.694 102 A CB 1.444 20.275 19.000 -0.283 0.000 1.277 102 A HN 0.473 nan 8.150 nan 0.000 0.400 103 R N 0.844 121.370 120.500 0.043 0.000 2.637 103 R HA 0.567 4.911 4.340 0.007 0.000 0.291 103 R C -1.588 174.749 176.300 0.062 0.000 0.963 103 R CA -0.846 55.298 56.100 0.073 0.000 0.901 103 R CB 1.856 32.185 30.300 0.048 0.000 1.160 103 R HN 0.638 nan 8.270 nan 0.000 0.457 104 L N 3.719 124.982 121.223 0.067 0.000 2.282 104 L HA 0.509 4.853 4.340 0.007 0.000 0.288 104 L C -0.630 176.276 176.870 0.060 0.000 1.033 104 L CA 0.115 54.990 54.840 0.058 0.000 0.807 104 L CB 1.062 43.152 42.059 0.052 0.000 1.209 104 L HN 0.534 nan 8.230 nan 0.000 0.423 105 M N 3.376 123.023 119.600 0.078 0.000 2.535 105 M HA 0.464 4.948 4.480 0.007 0.000 0.314 105 M C -0.494 175.866 176.300 0.099 0.000 1.153 105 M CA -0.543 54.823 55.300 0.109 0.000 0.924 105 M CB 2.101 34.816 32.600 0.191 0.000 1.710 105 M HN 0.612 nan 8.290 nan 0.000 0.451 106 S N 0.177 115.936 115.700 0.098 0.000 2.521 106 S HA 0.666 5.140 4.470 0.007 0.000 0.295 106 S C 0.537 175.182 174.600 0.076 0.000 1.098 106 S CA -0.261 57.972 58.200 0.057 0.000 0.999 106 S CB 1.821 65.038 63.200 0.028 0.000 1.034 106 S HN 0.783 nan 8.310 nan 0.000 0.483 107 A N 4.332 127.162 122.820 0.016 0.000 2.019 107 A HA 0.223 4.547 4.320 0.007 0.000 0.219 107 A C 0.663 178.259 177.584 0.019 0.000 1.164 107 A CA 0.942 52.984 52.037 0.008 0.000 0.644 107 A CB -0.487 18.472 19.000 -0.069 0.000 0.805 107 A HN 0.779 nan 8.150 nan 0.000 0.449 108 I N 1.104 121.673 120.570 -0.001 0.000 2.307 108 I HA 0.240 4.414 4.170 0.007 0.000 0.289 108 I C -2.545 173.569 176.117 -0.005 0.000 1.021 108 I CA -2.375 58.915 61.300 -0.016 0.000 1.224 108 I CB 1.503 39.474 38.000 -0.050 0.000 1.376 108 I HN -0.038 nan 8.210 nan 0.000 0.470 109 P HA 0.047 nan 4.420 nan 0.000 0.264 109 P C -0.773 176.523 177.300 -0.008 0.000 1.183 109 P CA 0.269 63.372 63.100 0.005 0.000 0.763 109 P CB 0.388 32.090 31.700 0.003 0.000 0.807 110 L N 2.956 124.177 121.223 -0.004 0.000 2.433 110 L HA 0.276 4.620 4.340 0.007 0.000 0.256 110 L C 0.659 177.525 176.870 -0.008 0.000 1.063 110 L CA -0.509 54.325 54.840 -0.009 0.000 0.922 110 L CB 0.569 42.624 42.059 -0.008 0.000 1.238 110 L HN 0.403 nan 8.230 nan 0.000 0.466 111 N N 2.064 120.758 118.700 -0.010 0.000 2.301 111 N HA -0.061 4.683 4.740 0.007 0.000 0.267 111 N C 1.174 176.678 175.510 -0.010 0.000 1.304 111 N CA 1.582 54.626 53.050 -0.009 0.000 0.851 111 N CB 0.780 39.260 38.487 -0.011 0.000 1.070 111 N HN 0.873 nan 8.380 nan 0.000 0.483 112 G N 1.994 110.788 108.800 -0.009 0.000 2.199 112 G HA2 -0.275 3.689 3.960 0.007 0.000 0.254 112 G HA3 -0.275 3.689 3.960 0.007 0.000 0.254 112 G C 0.770 175.664 174.900 -0.010 0.000 0.982 112 G CA 0.411 45.505 45.100 -0.011 0.000 0.632 112 G HN 0.513 nan 8.290 nan 0.000 0.529 113 V N -0.002 119.908 119.914 -0.007 0.000 2.672 113 V HA 0.332 4.456 4.120 0.007 0.000 0.242 113 V C 1.520 177.614 176.094 0.000 0.000 1.059 113 V CA 1.643 63.941 62.300 -0.005 0.000 1.081 113 V CB 0.347 32.168 31.823 -0.004 0.000 0.752 113 V HN 1.564 nan 8.190 nan 0.000 0.472 114 C N -0.806 118.496 119.300 0.004 0.000 3.292 114 C HA 0.550 5.014 4.460 0.007 0.000 0.338 114 C C -1.600 173.398 174.990 0.013 0.000 1.323 114 C CA -1.224 57.801 59.018 0.013 0.000 1.232 114 C CB 1.012 28.765 27.740 0.022 0.000 1.517 114 C HN 0.461 nan 8.230 nan 0.000 0.470 115 D N 1.787 122.197 120.400 0.017 0.000 2.329 115 D HA 0.432 5.076 4.640 0.007 0.000 0.246 115 D C 0.028 176.345 176.300 0.028 0.000 1.111 115 D CA -0.048 53.959 54.000 0.012 0.000 0.941 115 D CB 0.983 41.782 40.800 -0.002 0.000 1.169 115 D HN 0.721 nan 8.370 nan 0.000 0.441 116 S N -0.088 115.626 115.700 0.022 0.000 2.576 116 S HA 0.053 4.527 4.470 0.007 0.000 0.276 116 S C -0.132 174.509 174.600 0.068 0.000 1.339 116 S CA -0.678 57.551 58.200 0.048 0.000 1.039 116 S CB 0.130 63.348 63.200 0.029 0.000 0.902 116 S HN 0.455 nan 8.310 nan 0.000 0.516 117 Y N 2.335 122.638 120.300 0.004 0.000 2.597 117 Y HA 0.267 4.821 4.550 0.007 0.000 0.336 117 Y C 0.415 176.331 175.900 0.027 0.000 1.216 117 Y CA 0.456 58.564 58.100 0.014 0.000 1.463 117 Y CB 0.377 38.849 38.460 0.020 0.000 1.303 117 Y HN 0.574 nan 8.280 nan 0.000 0.576 118 S N 7.659 122.833 115.700 -0.878 0.000 2.720 118 S HA 0.148 4.622 4.470 0.007 0.000 0.278 118 S C 0.471 174.507 174.600 -0.939 0.000 1.172 118 S CA -0.611 57.170 58.200 -0.699 0.000 1.019 118 S CB -0.072 62.909 63.200 -0.365 0.000 1.049 118 S HN 0.921 nan 8.310 nan 0.000 0.483 119 W N 4.756 125.554 121.300 -0.835 0.000 2.321 119 W HA -0.132 4.532 4.660 0.006 0.000 0.306 119 W C 1.328 177.712 176.519 -0.225 0.000 1.217 119 W CA 1.846 58.957 57.345 -0.389 0.000 1.257 119 W CB -1.707 27.707 29.460 -0.075 0.000 1.145 119 W HN 0.750 nan 8.180 nan 0.000 0.509 120 A N 1.230 123.177 122.820 -1.456 0.000 1.877 120 A HA -0.256 4.068 4.320 0.007 0.000 0.216 120 A C 2.162 179.392 177.584 -0.589 0.000 1.186 120 A CA 2.074 53.364 52.037 -1.246 0.000 0.620 120 A CB -1.184 17.087 19.000 -1.215 0.000 0.822 120 A HN 0.465 nan 8.150 nan 0.000 0.443 121 E N -0.287 119.634 120.200 -0.464 0.000 2.153 121 E HA -0.115 4.239 4.350 0.007 0.000 0.194 121 E C 2.174 178.648 176.600 -0.211 0.000 0.988 121 E CA 0.821 57.051 56.400 -0.284 0.000 0.811 121 E CB -0.192 29.371 29.700 -0.229 0.000 0.746 121 E HN 0.554 nan 8.360 nan 0.000 0.466 122 A N 1.169 123.853 122.820 -0.227 0.000 1.877 122 A HA -0.180 4.144 4.320 0.007 0.000 0.216 122 A C 2.131 179.676 177.584 -0.065 0.000 1.186 122 A CA 1.218 53.202 52.037 -0.088 0.000 0.620 122 A CB -0.586 18.420 19.000 0.009 0.000 0.822 122 A HN 0.266 nan 8.150 nan 0.000 0.443 123 I N -0.948 119.558 120.570 -0.106 0.000 2.179 123 I HA -0.221 3.953 4.170 0.007 0.000 0.242 123 I C 2.827 178.894 176.117 -0.083 0.000 1.088 123 I CA 1.485 62.741 61.300 -0.073 0.000 1.357 123 I CB -0.322 37.619 38.000 -0.098 0.000 1.051 123 I HN 0.371 nan 8.210 nan 0.000 0.409 124 S N 0.857 116.479 115.700 -0.129 0.000 2.370 124 S HA -0.166 4.308 4.470 0.007 0.000 0.226 124 S C 2.028 176.589 174.600 -0.065 0.000 1.033 124 S CA 1.477 59.615 58.200 -0.102 0.000 1.011 124 S CB -0.281 62.842 63.200 -0.129 0.000 0.852 124 S HN 0.291 nan 8.310 nan 0.000 0.457 125 L N 0.703 121.890 121.223 -0.060 0.000 2.056 125 L HA -0.058 4.286 4.340 0.007 0.000 0.207 125 L C 2.339 179.199 176.870 -0.017 0.000 1.078 125 L CA 0.980 55.800 54.840 -0.032 0.000 0.749 125 L CB -0.490 41.554 42.059 -0.024 0.000 0.901 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 L N -0.713 120.502 121.223 -0.013 0.000 2.083 126 L HA -0.184 4.160 4.340 0.007 0.000 0.209 126 L C 2.661 179.529 176.870 -0.003 0.000 1.083 126 L CA 1.151 55.990 54.840 -0.001 0.000 0.752 126 L CB -0.492 41.573 42.059 0.010 0.000 0.899 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 R N 0.029 120.522 120.500 -0.011 0.000 2.280 127 R HA -0.042 4.302 4.340 0.007 0.000 0.207 127 R C 0.422 176.716 176.300 -0.009 0.000 1.043 127 R CA 0.514 56.609 56.100 -0.010 0.000 1.006 127 R CB -0.181 30.108 30.300 -0.018 0.000 0.885 127 R HN 0.350 nan 8.270 nan 0.000 0.467 128 N N 1.097 119.790 118.700 -0.010 0.000 2.453 128 N HA 0.046 4.790 4.740 0.007 0.000 0.270 128 N C -0.664 174.845 175.510 -0.001 0.000 1.195 128 N CA -0.079 52.967 53.050 -0.006 0.000 0.902 128 N CB 0.283 38.764 38.487 -0.010 0.000 1.186 128 N HN 0.032 nan 8.380 nan 0.000 0.510 129 N N 0.045 118.745 118.700 0.001 0.000 2.693 129 N HA -0.224 4.520 4.740 0.007 0.000 0.249 129 N C -0.461 175.049 175.510 -0.001 0.000 1.119 129 N CA 0.756 53.807 53.050 0.003 0.000 0.717 129 N CB -0.788 37.702 38.487 0.006 0.000 1.071 129 N HN 0.262 nan 8.380 nan 0.000 0.555 130 R N 0.128 120.626 120.500 -0.002 0.000 2.297 130 R HA 0.445 4.789 4.340 0.007 0.000 0.308 130 R C -0.049 176.246 176.300 -0.009 0.000 1.029 130 R CA -0.592 55.503 56.100 -0.007 0.000 0.929 130 R CB 0.987 31.287 30.300 0.000 0.000 1.046 130 R HN -0.041 nan 8.270 nan 0.000 0.461 131 V N 4.502 124.402 119.914 -0.024 0.000 2.508 131 V HA 0.144 4.268 4.120 0.007 0.000 0.281 131 V C -0.087 176.003 176.094 -0.005 0.000 1.041 131 V CA -0.297 61.992 62.300 -0.017 0.000 1.016 131 V CB 1.398 33.200 31.823 -0.034 0.000 0.984 131 V HN 0.392 nan 8.190 nan 0.000 0.478 132 V N 7.329 127.252 119.914 0.015 0.000 2.328 132 V HA 0.424 4.548 4.120 0.007 0.000 0.278 132 V C -0.005 176.114 176.094 0.041 0.000 1.021 132 V CA -0.363 61.957 62.300 0.034 0.000 0.838 132 V CB 1.325 33.177 31.823 0.049 0.000 0.999 132 V HN 0.644 nan 8.190 nan 0.000 0.447 133 I N 6.154 126.748 120.570 0.040 0.000 2.342 133 I HA 0.367 4.541 4.170 0.007 0.000 0.291 133 I C -0.314 175.832 176.117 0.048 0.000 1.010 133 I CA -0.153 61.169 61.300 0.037 0.000 1.308 133 I CB 1.031 39.049 38.000 0.030 0.000 1.400 133 I HN 0.350 nan 8.210 nan 0.000 0.488 134 L N 6.294 127.536 121.223 0.032 0.000 2.294 134 L HA 0.471 4.815 4.340 0.007 0.000 0.283 134 L C -0.159 176.699 176.870 -0.019 0.000 1.015 134 L CA -0.134 54.712 54.840 0.010 0.000 0.831 134 L CB 1.139 43.178 42.059 -0.033 0.000 1.217 134 L HN 0.589 nan 8.230 nan 0.000 0.420 135 S N 1.658 117.351 115.700 -0.011 0.000 2.704 135 S HA 0.721 5.195 4.470 0.007 0.000 0.305 135 S C 0.679 175.261 174.600 -0.030 0.000 1.107 135 S CA 0.095 58.288 58.200 -0.012 0.000 0.993 135 S CB 1.855 65.059 63.200 0.007 0.000 1.110 135 S HN 0.811 nan 8.310 nan 0.000 0.534 136 A N 0.176 122.983 122.820 -0.020 0.000 2.905 136 A HA 0.042 4.366 4.320 0.007 0.000 0.260 136 A C 1.404 178.965 177.584 -0.038 0.000 1.398 136 A CA 1.309 53.331 52.037 -0.024 0.000 0.840 136 A CB -2.248 16.736 19.000 -0.027 0.000 1.059 136 A HN 2.476 nan 8.150 nan 0.000 0.647 137 G N -0.993 107.781 108.800 -0.043 0.000 2.672 137 G HA2 -0.255 3.709 3.960 0.007 0.000 0.324 137 G HA3 -0.255 3.709 3.960 0.007 0.000 0.324 137 G C 1.590 176.421 174.900 -0.114 0.000 1.286 137 G CA 2.485 47.553 45.100 -0.053 0.000 1.004 137 G HN 2.329 nan 8.290 nan 0.000 0.548 138 T N -1.697 112.791 114.554 -0.110 0.000 3.100 138 T HA 0.437 4.791 4.350 0.007 0.000 0.253 138 T C 2.393 177.004 174.700 -0.147 0.000 1.118 138 T CA 1.633 63.616 62.100 -0.195 0.000 1.058 138 T CB 0.284 68.945 68.868 -0.345 0.000 0.953 138 T HN 2.751 nan 8.240 nan 0.000 0.515 139 G N 1.255 110.010 108.800 -0.076 0.000 2.234 139 G HA2 -0.212 3.752 3.960 0.007 0.000 0.235 139 G HA3 -0.212 3.752 3.960 0.007 0.000 0.235 139 G C -0.041 174.863 174.900 0.006 0.000 0.997 139 G CA -0.128 44.948 45.100 -0.039 0.000 0.623 139 G HN 0.618 nan 8.290 nan 0.000 0.514 140 N N 1.325 120.037 118.700 0.019 0.000 2.404 140 N HA 0.625 5.369 4.740 0.007 0.000 0.297 140 N C -2.875 172.705 175.510 0.116 0.000 1.163 140 N CA -1.180 51.934 53.050 0.107 0.000 0.864 140 N CB 2.085 40.683 38.487 0.185 0.000 1.247 140 N HN 0.096 nan 8.380 nan 0.000 0.510 141 P HA 0.378 nan 4.420 nan 0.000 0.278 141 P C -0.443 176.617 177.300 -0.400 0.000 1.258 141 P CA -0.218 62.587 63.100 -0.492 0.000 0.811 141 P CB 0.320 31.310 31.700 -1.183 0.000 1.063 142 F N -3.716 116.214 119.950 -0.034 0.000 2.926 142 F HA -0.182 4.350 4.527 0.008 0.000 0.288 142 F C -0.380 175.152 175.800 -0.447 0.000 0.756 142 F CA 0.339 58.211 58.000 -0.213 0.000 1.292 142 F CB -3.070 35.759 39.000 -0.285 0.000 1.482 142 F HN 0.095 nan 8.300 nan 0.000 0.400 143 F N 0.097 120.108 119.950 0.101 0.000 2.518 143 F HA 0.540 5.071 4.527 0.005 0.000 0.323 143 F C 0.868 176.696 175.800 0.047 0.000 1.129 143 F CA -0.795 57.245 58.000 0.068 0.000 0.920 143 F CB 1.577 40.598 39.000 0.035 0.000 1.160 143 F HN -0.006 nan 8.300 nan 0.000 0.440 144 T N -1.646 113.031 114.554 0.205 0.000 2.766 144 T HA 0.102 4.456 4.350 0.007 0.000 0.295 144 T C 1.158 175.931 174.700 0.121 0.000 1.024 144 T CA -0.406 61.774 62.100 0.134 0.000 1.018 144 T CB 1.029 69.959 68.868 0.104 0.000 1.002 144 T HN 0.622 nan 8.240 nan 0.000 0.532 145 T N 0.822 115.427 114.554 0.084 0.000 2.833 145 T HA -0.095 4.259 4.350 0.007 0.000 0.269 145 T C 1.460 176.193 174.700 0.055 0.000 1.054 145 T CA 1.341 63.476 62.100 0.059 0.000 1.135 145 T CB -0.471 68.426 68.868 0.049 0.000 0.869 145 T HN 0.645 nan 8.240 nan 0.000 0.466 146 D N 1.173 121.615 120.400 0.069 0.000 2.104 146 D HA -0.057 4.587 4.640 0.007 0.000 0.194 146 D C 2.443 178.786 176.300 0.072 0.000 0.994 146 D CA 1.035 55.079 54.000 0.073 0.000 0.830 146 D CB -0.514 40.341 40.800 0.091 0.000 0.959 146 D HN 0.231 nan 8.370 nan 0.000 0.452 147 S N 0.322 116.083 115.700 0.102 0.000 2.374 147 S HA -0.196 4.278 4.470 0.007 0.000 0.227 147 S C 2.054 176.666 174.600 0.021 0.000 1.037 147 S CA 1.309 59.573 58.200 0.106 0.000 1.024 147 S CB -0.236 63.110 63.200 0.243 0.000 0.861 147 S HN 0.391 nan 8.310 nan 0.000 0.456 148 A N 1.263 124.088 122.820 0.009 0.000 1.898 148 A HA 0.149 4.473 4.320 0.007 0.000 0.216 148 A C 2.344 179.889 177.584 -0.064 0.000 1.181 148 A CA 1.667 53.668 52.037 -0.059 0.000 0.620 148 A CB -1.040 17.930 19.000 -0.050 0.000 0.819 148 A HN 0.521 nan 8.150 nan 0.000 0.442 149 A N -0.731 122.075 122.820 -0.022 0.000 1.877 149 A HA -0.184 4.140 4.320 0.007 0.000 0.216 149 A C 2.339 179.908 177.584 -0.026 0.000 1.186 149 A CA 1.765 53.792 52.037 -0.016 0.000 0.620 149 A CB -1.315 17.693 19.000 0.013 0.000 0.822 149 A HN 0.611 nan 8.150 nan 0.000 0.443 150 C N -1.279 118.008 119.300 -0.021 0.000 2.436 150 C HA -0.044 4.420 4.460 0.007 0.000 0.277 150 C C 2.543 177.484 174.990 -0.083 0.000 1.241 150 C CA 0.997 59.991 59.018 -0.040 0.000 1.721 150 C CB -1.542 26.183 27.740 -0.026 0.000 2.043 150 C HN 0.703 nan 8.230 nan 0.000 0.472 151 L N 1.487 122.649 121.223 -0.101 0.000 1.990 151 L HA -0.170 4.175 4.340 0.007 0.000 0.213 151 L C 2.661 179.457 176.870 -0.123 0.000 1.072 151 L CA 2.043 56.796 54.840 -0.146 0.000 0.755 151 L CB -0.659 41.296 42.059 -0.173 0.000 0.889 151 L HN 0.175 nan 8.230 nan 0.000 0.432 152 R N 0.269 120.701 120.500 -0.113 0.000 2.073 152 R HA -0.050 4.294 4.340 0.007 0.000 0.234 152 R C 2.285 178.584 176.300 -0.001 0.000 1.134 152 R CA 1.236 57.296 56.100 -0.067 0.000 0.952 152 R CB -1.858 28.378 30.300 -0.106 0.000 0.850 152 R HN 0.601 nan 8.270 nan 0.000 0.433 153 G N 1.446 110.231 108.800 -0.025 0.000 2.491 153 G HA2 -0.255 3.710 3.960 0.007 0.000 0.218 153 G HA3 -0.255 3.710 3.960 0.007 0.000 0.218 153 G C 1.644 176.534 174.900 -0.016 0.000 1.180 153 G CA 1.039 46.130 45.100 -0.015 0.000 0.774 153 G HN 0.291 nan 8.290 nan 0.000 0.562 154 I N 0.494 121.025 120.570 -0.064 0.000 2.226 154 I HA -0.146 4.028 4.170 0.007 0.000 0.245 154 I C 2.792 178.875 176.117 -0.058 0.000 1.100 154 I CA 1.343 62.583 61.300 -0.100 0.000 1.374 154 I CB -0.314 37.528 38.000 -0.262 0.000 1.057 154 I HN 0.266 nan 8.210 nan 0.000 0.413 155 E N 1.111 121.296 120.200 -0.024 0.000 2.051 155 E HA -0.203 4.151 4.350 0.007 0.000 0.192 155 E C 2.121 178.859 176.600 0.230 0.000 0.991 155 E CA 1.647 58.086 56.400 0.065 0.000 0.799 155 E CB -0.205 29.599 29.700 0.174 0.000 0.748 155 E HN 0.647 nan 8.360 nan 0.000 0.449 156 I N -1.191 119.503 120.570 0.206 0.000 3.564 156 I HA 0.074 4.248 4.170 0.007 0.000 0.294 156 I C -0.438 175.760 176.117 0.135 0.000 1.289 156 I CA 0.298 61.717 61.300 0.198 0.000 1.325 156 I CB -0.282 37.810 38.000 0.154 0.000 1.039 156 I HN -0.034 nan 8.210 nan 0.000 0.474 157 E N 0.996 121.259 120.200 0.105 0.000 2.340 157 E HA -0.176 4.178 4.350 0.007 0.000 0.240 157 E C 0.370 177.002 176.600 0.055 0.000 1.154 157 E CA 0.183 56.629 56.400 0.076 0.000 0.717 157 E CB -1.379 28.381 29.700 0.099 0.000 1.250 157 E HN 0.760 nan 8.360 nan 0.000 0.386 158 A N 0.291 123.132 122.820 0.035 0.000 2.386 158 A HA 0.281 4.605 4.320 0.007 0.000 0.248 158 A C 0.873 178.457 177.584 0.001 0.000 1.082 158 A CA 0.385 52.429 52.037 0.011 0.000 0.789 158 A CB 0.296 19.289 19.000 -0.013 0.000 1.025 158 A HN 0.420 nan 8.150 nan 0.000 0.490 159 N N -0.926 117.765 118.700 -0.013 0.000 2.376 159 N HA 0.201 4.945 4.740 0.007 0.000 0.177 159 N C -0.150 175.299 175.510 -0.101 0.000 1.024 159 N CA 0.864 53.918 53.050 0.008 0.000 0.893 159 N CB 0.462 39.027 38.487 0.129 0.000 0.980 159 N HN 0.401 nan 8.380 nan 0.000 0.439 160 V N 0.120 119.895 119.914 -0.231 0.000 3.167 160 V HA 0.310 4.434 4.120 0.007 0.000 0.293 160 V C -1.702 174.276 176.094 -0.194 0.000 1.379 160 V CA -0.827 61.297 62.300 -0.294 0.000 1.019 160 V CB 2.168 33.547 31.823 -0.740 0.000 1.115 160 V HN -0.322 nan 8.190 nan 0.000 0.442 161 V N 6.445 126.297 119.914 -0.103 0.000 2.370 161 V HA 0.478 4.602 4.120 0.007 0.000 0.283 161 V C -0.082 176.009 176.094 -0.005 0.000 1.023 161 V CA -0.458 61.818 62.300 -0.040 0.000 0.857 161 V CB 1.411 33.236 31.823 0.003 0.000 0.985 161 V HN 0.648 nan 8.190 nan 0.000 0.443 162 L N 5.299 126.540 121.223 0.029 0.000 2.288 162 L HA 0.434 4.778 4.340 0.007 0.000 0.283 162 L C 0.560 177.582 176.870 0.253 0.000 1.072 162 L CA -0.259 54.675 54.840 0.156 0.000 0.862 162 L CB 0.538 42.675 42.059 0.130 0.000 1.245 162 L HN 0.591 nan 8.230 nan 0.000 0.432 163 K N 3.379 123.901 120.400 0.205 0.000 2.228 163 K HA 0.340 4.664 4.320 0.007 0.000 0.284 163 K C 0.131 176.716 176.600 -0.024 0.000 1.088 163 K CA -0.336 56.014 56.287 0.105 0.000 0.941 163 K CB 0.552 33.102 32.500 0.083 0.000 1.158 163 K HN 0.641 nan 8.250 nan 0.000 0.438 164 A N 3.916 126.650 122.820 -0.143 0.000 2.396 164 A HA 0.216 4.540 4.320 0.007 0.000 0.279 164 A C 0.234 177.596 177.584 -0.370 0.000 1.165 164 A CA -0.225 51.444 52.037 -0.614 0.000 0.824 164 A CB 0.122 18.903 19.000 -0.365 0.000 1.100 164 A HN 0.823 nan 8.150 nan 0.000 0.516 165 T N -0.276 114.033 114.554 -0.407 0.000 2.858 165 T HA 0.500 4.854 4.350 0.007 0.000 0.285 165 T C 0.607 175.214 174.700 -0.155 0.000 1.052 165 T CA -0.656 61.331 62.100 -0.189 0.000 1.009 165 T CB 1.251 70.061 68.868 -0.097 0.000 1.241 165 T HN 0.409 nan 8.240 nan 0.000 0.542 166 K N -0.360 119.998 120.400 -0.070 0.000 2.365 166 K HA 0.324 4.648 4.320 0.007 0.000 0.197 166 K C 0.300 176.900 176.600 -0.000 0.000 1.042 166 K CA 0.126 56.391 56.287 -0.037 0.000 0.987 166 K CB 0.181 32.670 32.500 -0.020 0.000 0.779 166 K HN 0.322 nan 8.250 nan 0.000 0.484 167 V N 1.265 121.194 119.914 0.026 0.000 2.834 167 V HA 0.045 4.169 4.120 0.007 0.000 0.313 167 V C 0.159 176.340 176.094 0.146 0.000 1.060 167 V CA -0.605 61.764 62.300 0.115 0.000 0.989 167 V CB 1.661 33.587 31.823 0.172 0.000 1.041 167 V HN 0.034 nan 8.190 nan 0.000 0.459 168 D N 1.744 122.311 120.400 0.279 0.000 3.060 168 D HA 0.443 5.088 4.640 0.007 0.000 0.245 168 D C 0.459 176.817 176.300 0.097 0.000 1.274 168 D CA 1.215 55.345 54.000 0.217 0.000 0.864 168 D CB -0.290 40.662 40.800 0.253 0.000 1.073 168 D HN 0.897 nan 8.370 nan 0.000 0.473 169 G N -0.929 107.904 108.800 0.056 0.000 2.352 169 G HA2 -0.128 3.836 3.960 0.007 0.000 0.324 169 G HA3 -0.128 3.836 3.960 0.007 0.000 0.324 169 G C -1.051 173.778 174.900 -0.118 0.000 1.249 169 G CA -0.417 44.639 45.100 -0.073 0.000 1.053 169 G HN 0.141 nan 8.290 nan 0.000 0.492 170 V N 0.979 120.798 119.914 -0.158 0.000 2.407 170 V HA 0.696 4.820 4.120 0.007 0.000 0.278 170 V C 0.093 176.134 176.094 -0.088 0.000 1.037 170 V CA -0.185 62.088 62.300 -0.044 0.000 0.900 170 V CB 0.742 32.554 31.823 -0.019 0.000 0.983 170 V HN 0.579 nan 8.190 nan 0.000 0.459 177 K N -0.347 119.988 120.400 -0.108 0.000 2.574 177 K HA 0.148 4.472 4.320 0.007 0.000 0.215 177 K C -0.947 175.617 176.600 -0.060 0.000 1.485 177 K CA 0.433 56.678 56.287 -0.071 0.000 1.006 177 K CB 0.676 33.139 32.500 -0.061 0.000 1.254 177 K HN 0.295 nan 8.250 nan 0.000 0.580 178 D N 0.668 121.024 120.400 -0.074 0.000 2.855 178 D HA 0.200 4.844 4.640 0.007 0.000 0.241 178 D C -2.051 174.214 176.300 -0.060 0.000 1.277 178 D CA -1.856 52.112 54.000 -0.053 0.000 0.918 178 D CB 2.055 42.831 40.800 -0.039 0.000 1.462 178 D HN -0.107 nan 8.370 nan 0.000 0.559 179 P HA -0.009 nan 4.420 nan 0.000 0.236 179 P C 0.090 177.372 177.300 -0.030 0.000 1.172 179 P CA 0.544 63.620 63.100 -0.038 0.000 0.759 179 P CB -0.211 31.473 31.700 -0.027 0.000 0.843 180 T N -2.235 112.303 114.554 -0.027 0.000 3.331 180 T HA 0.734 5.088 4.350 0.007 0.000 0.381 180 T C -0.238 174.460 174.700 -0.004 0.000 1.656 180 T CA -0.670 61.422 62.100 -0.013 0.000 1.453 180 T CB 0.562 69.426 68.868 -0.007 0.000 1.066 180 T HN 0.129 nan 8.240 nan 0.000 0.655 181 A N 1.729 124.549 122.820 0.000 0.000 2.602 181 A HA 0.939 5.263 4.320 0.007 0.000 0.290 181 A C -0.590 177.053 177.584 0.099 0.000 1.114 181 A CA -0.974 51.090 52.037 0.045 0.000 0.683 181 A CB 1.758 20.765 19.000 0.011 0.000 1.281 181 A HN 0.518 nan 8.150 nan 0.000 0.416 182 T N 1.431 116.094 114.554 0.180 0.000 3.105 182 T HA 0.387 4.741 4.350 0.007 0.000 0.321 182 T C -0.643 174.107 174.700 0.082 0.000 1.135 182 T CA -0.338 61.838 62.100 0.128 0.000 1.053 182 T CB 1.225 70.057 68.868 -0.061 0.000 1.133 182 T HN 0.737 nan 8.240 nan 0.000 0.463 183 M N 4.216 123.820 119.600 0.007 0.000 2.194 183 M HA 0.337 4.821 4.480 0.007 0.000 0.347 183 M C -0.833 175.294 176.300 -0.289 0.000 1.439 183 M CA -0.253 54.751 55.300 -0.494 0.000 1.131 183 M CB 0.131 32.386 32.600 -0.574 0.000 1.733 183 M HN 0.644 nan 8.290 nan 0.000 0.467 184 Y N 2.966 123.127 120.300 -0.232 0.000 2.459 184 Y HA -0.091 4.463 4.550 0.007 0.000 0.349 184 Y C 1.282 177.109 175.900 -0.121 0.000 1.266 184 Y CA 0.630 58.654 58.100 -0.126 0.000 1.483 184 Y CB 0.466 38.869 38.460 -0.096 0.000 1.362 184 Y HN 0.694 nan 8.280 nan 0.000 0.628 185 E N -0.515 119.750 120.200 0.108 0.000 2.414 185 E HA 0.077 4.431 4.350 0.007 0.000 0.208 185 E C -0.543 176.085 176.600 0.048 0.000 0.820 185 E CA 0.070 56.495 56.400 0.042 0.000 1.143 185 E CB 0.759 30.471 29.700 0.020 0.000 1.150 185 E HN 0.649 nan 8.360 nan 0.000 0.540 186 Q N 0.285 120.127 119.800 0.070 0.000 2.426 186 Q HA 0.477 4.821 4.340 0.007 0.000 0.278 186 Q C -1.972 174.035 176.000 0.012 0.000 1.007 186 Q CA -0.543 55.276 55.803 0.027 0.000 0.850 186 Q CB 1.463 30.207 28.738 0.011 0.000 1.427 186 Q HN 0.058 nan 8.270 nan 0.000 0.391 187 L N 0.783 121.972 121.223 -0.057 0.000 2.389 187 L HA 0.746 5.090 4.340 0.007 0.000 0.249 187 L C -0.582 176.202 176.870 -0.143 0.000 1.083 187 L CA -0.852 53.925 54.840 -0.105 0.000 0.876 187 L CB 2.716 44.667 42.059 -0.180 0.000 1.489 187 L HN 0.913 nan 8.230 nan 0.000 0.412 188 T N -4.168 110.306 114.554 -0.133 0.000 2.924 188 T HA 0.422 4.776 4.350 0.007 0.000 0.291 188 T C 0.732 175.376 174.700 -0.094 0.000 1.045 188 T CA -0.518 61.462 62.100 -0.200 0.000 1.015 188 T CB 0.945 69.761 68.868 -0.087 0.000 1.103 188 T HN 0.420 nan 8.240 nan 0.000 0.496 189 Y N 0.908 121.268 120.300 0.100 0.000 2.114 189 Y HA -0.160 4.394 4.550 0.007 0.000 0.282 189 Y C 3.232 179.282 175.900 0.250 0.000 1.165 189 Y CA 1.665 59.894 58.100 0.215 0.000 1.148 189 Y CB -0.739 37.703 38.460 -0.029 0.000 0.972 189 Y HN 0.618 nan 8.280 nan 0.000 0.504 190 S N -0.264 115.593 115.700 0.262 0.000 2.368 190 S HA -0.248 4.226 4.470 0.007 0.000 0.225 190 S C 1.867 176.523 174.600 0.094 0.000 1.030 190 S CA 1.504 59.799 58.200 0.158 0.000 0.999 190 S CB -0.342 62.921 63.200 0.104 0.000 0.844 190 S HN 0.488 nan 8.310 nan 0.000 0.459 191 E N 0.510 120.742 120.200 0.054 0.000 2.153 191 E HA -0.111 4.243 4.350 0.007 0.000 0.194 191 E C 1.774 178.346 176.600 -0.048 0.000 0.988 191 E CA 0.886 57.282 56.400 -0.006 0.000 0.811 191 E CB 0.046 29.724 29.700 -0.038 0.000 0.746 191 E HN 0.295 nan 8.360 nan 0.000 0.466 192 V N 0.747 120.651 119.914 -0.018 0.000 2.407 192 V HA -0.198 3.926 4.120 0.007 0.000 0.245 192 V C 2.241 178.247 176.094 -0.147 0.000 1.041 192 V CA 1.135 63.365 62.300 -0.116 0.000 1.040 192 V CB -0.314 31.445 31.823 -0.108 0.000 0.671 192 V HN 0.315 nan 8.190 nan 0.000 0.455 193 L N -0.146 121.042 121.223 -0.058 0.000 2.056 193 L HA -0.166 4.178 4.340 0.007 0.000 0.207 193 L C 2.570 179.419 176.870 -0.034 0.000 1.078 193 L CA 1.891 56.698 54.840 -0.055 0.000 0.749 193 L CB -0.594 41.492 42.059 0.046 0.000 0.901 193 L HN 0.392 nan 8.230 nan 0.000 0.433 194 E N 0.970 121.166 120.200 -0.008 0.000 2.038 194 E HA -0.229 4.125 4.350 0.007 0.000 0.195 194 E C 1.747 178.338 176.600 -0.015 0.000 1.000 194 E CA 1.331 57.729 56.400 -0.003 0.000 0.803 194 E CB 0.141 29.847 29.700 0.010 0.000 0.750 194 E HN 0.351 nan 8.360 nan 0.000 0.448 195 K N 0.552 120.933 120.400 -0.033 0.000 2.551 195 K HA -0.009 4.315 4.320 0.007 0.000 0.192 195 K C -0.490 176.086 176.600 -0.039 0.000 1.027 195 K CA 0.271 56.542 56.287 -0.027 0.000 1.059 195 K CB 0.099 32.575 32.500 -0.040 0.000 0.831 195 K HN 0.189 nan 8.250 nan 0.000 0.508 196 E N 1.086 121.251 120.200 -0.058 0.000 2.183 196 E HA -0.221 4.133 4.350 0.007 0.000 0.196 196 E C -0.904 175.650 176.600 -0.077 0.000 1.364 196 E CA 0.192 56.552 56.400 -0.067 0.000 0.700 196 E CB -1.353 28.325 29.700 -0.037 0.000 1.106 196 E HN 0.339 nan 8.360 nan 0.000 0.347 197 L N 0.626 121.774 121.223 -0.125 0.000 2.325 197 L HA 0.300 4.644 4.340 0.007 0.000 0.279 197 L C 0.826 177.610 176.870 -0.144 0.000 1.054 197 L CA -0.507 54.262 54.840 -0.117 0.000 0.804 197 L CB 1.142 43.102 42.059 -0.164 0.000 1.200 197 L HN 0.041 nan 8.230 nan 0.000 0.436 198 K N 2.224 122.577 120.400 -0.080 0.000 2.150 198 K HA 0.215 4.539 4.320 0.007 0.000 0.261 198 K C 0.160 176.725 176.600 -0.058 0.000 1.127 198 K CA -0.215 56.028 56.287 -0.072 0.000 0.989 198 K CB 0.624 33.109 32.500 -0.025 0.000 1.475 198 K HN 0.501 nan 8.250 nan 0.000 0.391 199 V N 4.437 124.286 119.914 -0.108 0.000 2.436 199 V HA 0.080 4.204 4.120 0.007 0.000 0.240 199 V C 0.727 176.842 176.094 0.036 0.000 1.040 199 V CA 0.978 63.264 62.300 -0.024 0.000 1.052 199 V CB -0.220 31.605 31.823 0.003 0.000 0.707 199 V HN 0.853 nan 8.190 nan 0.000 0.469 200 M N -1.302 118.313 119.600 0.025 0.000 2.833 200 M HA 0.473 4.958 4.480 0.007 0.000 0.270 200 M C -1.474 174.863 176.300 0.061 0.000 1.209 200 M CA -0.962 54.384 55.300 0.078 0.000 0.826 200 M CB 1.310 34.003 32.600 0.155 0.000 1.657 200 M HN 0.086 nan 8.290 nan 0.000 0.492 201 D N 1.381 121.824 120.400 0.072 0.000 2.703 201 D HA -0.096 4.548 4.640 0.007 0.000 0.225 201 D C 0.528 176.889 176.300 0.103 0.000 1.119 201 D CA 0.159 54.200 54.000 0.068 0.000 0.845 201 D CB 0.878 41.724 40.800 0.078 0.000 1.182 201 D HN 0.750 nan 8.370 nan 0.000 0.493 202 L N 4.276 125.538 121.223 0.066 0.000 2.042 202 L HA -0.084 4.260 4.340 0.007 0.000 0.210 202 L C 2.217 179.178 176.870 0.151 0.000 1.076 202 L CA 2.545 57.442 54.840 0.095 0.000 0.749 202 L CB -1.052 41.030 42.059 0.039 0.000 0.893 202 L HN 0.639 nan 8.230 nan 0.000 0.432 203 A N -0.464 122.425 122.820 0.114 0.000 1.902 203 A HA -0.087 4.237 4.320 0.007 0.000 0.217 203 A C 2.468 180.146 177.584 0.156 0.000 1.181 203 A CA 1.845 53.959 52.037 0.128 0.000 0.623 203 A CB -1.210 17.859 19.000 0.116 0.000 0.818 203 A HN 0.592 nan 8.150 nan 0.000 0.443 204 A N -1.276 121.644 122.820 0.167 0.000 1.877 204 A HA -0.063 4.261 4.320 0.007 0.000 0.216 204 A C 2.063 179.735 177.584 0.147 0.000 1.186 204 A CA 1.632 53.760 52.037 0.151 0.000 0.620 204 A CB -0.751 18.338 19.000 0.149 0.000 0.822 204 A HN 0.612 nan 8.150 nan 0.000 0.443 205 F N 1.477 121.454 119.950 0.045 0.000 2.102 205 F HA -0.170 4.361 4.527 0.006 0.000 0.298 205 F C 2.562 178.360 175.800 -0.003 0.000 1.105 205 F CA 2.284 60.310 58.000 0.042 0.000 1.239 205 F CB -0.623 38.411 39.000 0.056 0.000 0.991 205 F HN 0.229 nan 8.300 nan 0.000 0.474 206 T N 1.097 115.727 114.554 0.127 0.000 2.720 206 T HA -0.232 4.123 4.350 0.007 0.000 0.268 206 T C 1.870 176.521 174.700 -0.081 0.000 1.037 206 T CA 1.509 63.614 62.100 0.010 0.000 1.144 206 T CB -0.647 68.264 68.868 0.071 0.000 0.864 206 T HN 0.181 nan 8.240 nan 0.000 0.444 207 L N 1.299 122.512 121.223 -0.017 0.000 2.046 207 L HA 0.036 4.380 4.340 0.007 0.000 0.208 207 L C 2.635 179.488 176.870 -0.028 0.000 1.077 207 L CA 1.857 56.708 54.840 0.020 0.000 0.747 207 L CB -1.112 40.955 42.059 0.013 0.000 0.896 207 L HN 0.249 nan 8.230 nan 0.000 0.432 208 A N -0.582 122.135 122.820 -0.171 0.000 1.873 208 A HA -0.220 4.104 4.320 0.007 0.000 0.215 208 A C 2.525 179.768 177.584 -0.568 0.000 1.186 208 A CA 1.632 53.513 52.037 -0.259 0.000 0.616 208 A CB -0.652 18.207 19.000 -0.234 0.000 0.823 208 A HN 0.480 nan 8.150 nan 0.000 0.442 209 R N -0.048 119.891 120.500 -0.935 0.000 2.082 209 R HA -0.203 4.141 4.340 0.007 0.000 0.234 209 R C 1.123 177.011 176.300 -0.687 0.000 1.136 209 R CA 2.170 57.441 56.100 -1.383 0.000 0.935 209 R CB -0.630 29.122 30.300 -0.914 0.000 0.842 209 R HN 0.384 nan 8.270 nan 0.000 0.430 210 D N -0.511 119.650 120.400 -0.398 0.000 2.351 210 D HA -0.104 4.540 4.640 0.007 0.000 0.216 210 D C 0.607 176.609 176.300 -0.498 0.000 0.968 210 D CA 1.186 54.972 54.000 -0.358 0.000 0.899 210 D CB -0.066 40.557 40.800 -0.296 0.000 0.907 210 D HN 0.531 nan 8.370 nan 0.000 0.514 211 H N -0.702 118.236 119.070 -0.219 0.000 2.785 211 H HA 0.271 4.832 4.556 0.007 0.000 0.268 211 H C -0.149 175.108 175.328 -0.119 0.000 1.153 211 H CA -0.333 55.630 56.048 -0.141 0.000 1.111 211 H CB 0.455 30.147 29.762 -0.117 0.000 1.633 211 H HN -0.151 nan 8.280 nan 0.000 0.576 212 K N 0.513 120.848 120.400 -0.108 0.000 3.077 212 K HA -0.194 4.130 4.320 0.007 0.000 0.264 212 K C -0.782 175.872 176.600 0.090 0.000 1.008 212 K CA 0.105 56.400 56.287 0.014 0.000 0.740 212 K CB -1.196 31.333 32.500 0.049 0.000 1.273 212 K HN 0.165 nan 8.250 nan 0.000 0.477 213 L N 1.005 122.257 121.223 0.049 0.000 2.259 213 L HA 0.322 4.666 4.340 0.007 0.000 0.288 213 L C -2.336 174.620 176.870 0.143 0.000 1.051 213 L CA -1.897 52.983 54.840 0.066 0.000 0.824 213 L CB 0.665 42.727 42.059 0.005 0.000 1.206 213 L HN -0.149 nan 8.230 nan 0.000 0.429 214 P HA 0.163 nan 4.420 nan 0.000 0.265 214 P C -0.903 176.430 177.300 0.054 0.000 1.193 214 P CA 0.495 63.651 63.100 0.094 0.000 0.765 214 P CB 0.432 32.172 31.700 0.067 0.000 0.823 215 I N 3.720 124.330 120.570 0.067 0.000 2.406 215 I HA 0.385 4.559 4.170 0.007 0.000 0.290 215 I C 0.600 176.759 176.117 0.071 0.000 0.999 215 I CA -0.636 60.707 61.300 0.073 0.000 1.124 215 I CB 1.877 39.954 38.000 0.128 0.000 1.289 215 I HN 0.092 nan 8.210 nan 0.000 0.441 216 R N 5.089 125.634 120.500 0.077 0.000 2.288 216 R HA 0.527 4.871 4.340 0.007 0.000 0.326 216 R C -1.094 175.328 176.300 0.203 0.000 0.959 216 R CA -0.623 55.546 56.100 0.115 0.000 0.834 216 R CB 1.771 32.123 30.300 0.086 0.000 1.157 216 R HN 0.373 nan 8.270 nan 0.000 0.470 217 V N 5.932 125.951 119.914 0.174 0.000 2.461 217 V HA 0.403 4.527 4.120 0.007 0.000 0.275 217 V C -0.034 176.210 176.094 0.250 0.000 1.047 217 V CA -0.185 62.219 62.300 0.173 0.000 0.955 217 V CB 0.103 31.981 31.823 0.092 0.000 0.988 217 V HN 0.641 nan 8.190 nan 0.000 0.471 218 F N 2.376 122.348 119.950 0.037 0.000 2.869 218 F HA 0.653 5.184 4.527 0.007 0.000 0.325 218 F C -0.708 175.123 175.800 0.051 0.000 1.184 218 F CA -1.244 56.780 58.000 0.040 0.000 0.951 218 F CB 1.941 40.965 39.000 0.039 0.000 1.421 218 F HN 0.277 nan 8.300 nan 0.000 0.501 219 N N 1.894 120.600 118.700 0.010 0.000 2.511 219 N HA 0.268 5.012 4.740 0.007 0.000 0.249 219 N C 0.307 175.772 175.510 -0.075 0.000 0.971 219 N CA -0.529 52.460 53.050 -0.101 0.000 0.938 219 N CB 1.585 40.110 38.487 0.064 0.000 1.131 219 N HN 0.920 nan 8.380 nan 0.000 0.505 220 M N 1.577 120.997 119.600 -0.300 0.000 2.374 220 M HA 0.028 4.512 4.480 0.007 0.000 0.264 220 M C 0.577 176.898 176.300 0.035 0.000 1.067 220 M CA 1.106 56.360 55.300 -0.077 0.000 1.103 220 M CB -0.101 32.412 32.600 -0.146 0.000 1.402 220 M HN 0.138 nan 8.290 nan 0.000 0.444 221 N N 1.528 120.233 118.700 0.009 0.000 2.376 221 N HA 0.012 4.756 4.740 0.007 0.000 0.177 221 N C 0.369 175.911 175.510 0.053 0.000 1.024 221 N CA 0.635 53.702 53.050 0.027 0.000 0.893 221 N CB -0.044 38.449 38.487 0.011 0.000 0.980 221 N HN 0.464 nan 8.380 nan 0.000 0.439 222 K N 2.769 123.215 120.400 0.077 0.000 2.351 222 K HA 0.112 4.436 4.320 0.007 0.000 0.287 222 K C -2.469 174.190 176.600 0.098 0.000 1.068 222 K CA -1.456 54.885 56.287 0.090 0.000 0.998 222 K CB 0.491 33.060 32.500 0.114 0.000 0.968 222 K HN -0.104 nan 8.250 nan 0.000 0.464 223 P HA -0.047 nan 4.420 nan 0.000 0.264 223 P C 0.401 177.740 177.300 0.065 0.000 1.183 223 P CA 0.768 63.906 63.100 0.064 0.000 0.763 223 P CB 0.686 32.413 31.700 0.045 0.000 0.807 224 G N 2.739 111.577 108.800 0.064 0.000 2.196 224 G HA2 -0.372 3.592 3.960 0.007 0.000 0.268 224 G HA3 -0.372 3.592 3.960 0.007 0.000 0.268 224 G C 1.218 176.146 174.900 0.047 0.000 0.975 224 G CA 0.589 45.717 45.100 0.047 0.000 0.648 224 G HN 0.684 nan 8.290 nan 0.000 0.538 225 A N -0.432 122.443 122.820 0.091 0.000 1.933 225 A HA 0.197 4.521 4.320 0.007 0.000 0.218 225 A C 2.375 179.938 177.584 -0.034 0.000 1.175 225 A CA 2.223 54.321 52.037 0.101 0.000 0.628 225 A CB -0.266 18.889 19.000 0.257 0.000 0.814 225 A HN 1.308 nan 8.150 nan 0.000 0.444 226 L N 0.145 121.357 121.223 -0.018 0.000 1.994 226 L HA -0.159 4.185 4.340 0.007 0.000 0.208 226 L C 2.520 179.296 176.870 -0.157 0.000 1.071 226 L CA 2.574 57.280 54.840 -0.224 0.000 0.745 226 L CB -0.629 41.429 42.059 -0.002 0.000 0.892 226 L HN 0.512 nan 8.230 nan 0.000 0.431 227 R N -0.635 119.833 120.500 -0.054 0.000 2.103 227 R HA -0.194 4.151 4.340 0.007 0.000 0.242 227 R C 2.354 178.626 176.300 -0.046 0.000 1.142 227 R CA 1.766 57.846 56.100 -0.034 0.000 0.960 227 R CB -0.236 30.059 30.300 -0.008 0.000 0.858 227 R HN 0.402 nan 8.270 nan 0.000 0.439 228 R N -0.016 120.453 120.500 -0.051 0.000 2.062 228 R HA -0.048 4.296 4.340 0.007 0.000 0.229 228 R C 2.389 178.651 176.300 -0.063 0.000 1.128 228 R CA 1.411 57.485 56.100 -0.043 0.000 0.960 228 R CB -0.493 29.794 30.300 -0.021 0.000 0.855 228 R HN 0.111 nan 8.270 nan 0.000 0.432 229 V N 1.047 120.887 119.914 -0.123 0.000 2.370 229 V HA -0.240 3.885 4.120 0.007 0.000 0.252 229 V C 2.403 178.494 176.094 -0.004 0.000 1.068 229 V CA 1.700 63.925 62.300 -0.123 0.000 1.061 229 V CB -0.375 31.227 31.823 -0.369 0.000 0.656 229 V HN 0.136 nan 8.190 nan 0.000 0.455 230 V N -0.827 119.078 119.914 -0.014 0.000 2.453 230 V HA -0.208 3.916 4.120 0.007 0.000 0.247 230 V C 2.371 178.451 176.094 -0.024 0.000 1.048 230 V CA 1.575 63.919 62.300 0.074 0.000 1.049 230 V CB -0.429 31.420 31.823 0.043 0.000 0.672 230 V HN 0.431 nan 8.190 nan 0.000 0.457 231 M N -0.456 119.117 119.600 -0.045 0.000 2.446 231 M HA -0.002 4.482 4.480 0.007 0.000 0.263 231 M C 1.926 178.165 176.300 -0.102 0.000 1.066 231 M CA 1.486 56.748 55.300 -0.064 0.000 1.087 231 M CB -1.319 31.255 32.600 -0.043 0.000 1.406 231 M HN 0.599 nan 8.290 nan 0.000 0.459 232 G N -0.091 108.638 108.800 -0.119 0.000 2.234 232 G HA2 -0.219 3.745 3.960 0.007 0.000 0.235 232 G HA3 -0.219 3.745 3.960 0.007 0.000 0.235 232 G C 0.127 174.983 174.900 -0.073 0.000 0.997 232 G CA 0.142 45.155 45.100 -0.144 0.000 0.623 232 G HN 0.470 nan 8.290 nan 0.000 0.514 233 E N 0.918 121.087 120.200 -0.052 0.000 2.461 233 E HA 0.240 4.594 4.350 0.007 0.000 0.263 233 E C 0.235 176.825 176.600 -0.017 0.000 1.143 233 E CA 0.278 56.660 56.400 -0.030 0.000 0.994 233 E CB 0.355 30.042 29.700 -0.022 0.000 0.973 233 E HN 0.286 nan 8.360 nan 0.000 0.457 234 K N 2.620 123.016 120.400 -0.007 0.000 2.262 234 K HA 0.114 4.438 4.320 0.007 0.000 0.288 234 K C -0.339 176.269 176.600 0.014 0.000 1.090 234 K CA 0.145 56.434 56.287 0.004 0.000 0.918 234 K CB 0.406 32.908 32.500 0.003 0.000 1.139 234 K HN 0.289 nan 8.250 nan 0.000 0.462 235 E N 1.439 121.652 120.200 0.022 0.000 2.292 235 E HA 0.290 4.644 4.350 0.007 0.000 0.272 235 E C 0.279 176.922 176.600 0.072 0.000 0.881 235 E CA -0.239 56.189 56.400 0.046 0.000 0.754 235 E CB 2.081 31.801 29.700 0.034 0.000 1.201 235 E HN 0.724 nan 8.360 nan 0.000 0.425 236 G N 2.619 111.470 108.800 0.085 0.000 2.606 236 G HA2 -0.277 3.687 3.960 0.007 0.000 0.285 236 G HA3 -0.277 3.687 3.960 0.007 0.000 0.285 236 G C -0.158 174.763 174.900 0.036 0.000 1.311 236 G CA 0.227 45.371 45.100 0.074 0.000 0.922 236 G HN 0.482 nan 8.290 nan 0.000 0.559 237 T N 0.287 114.862 114.554 0.034 0.000 2.907 237 T HA 0.546 4.901 4.350 0.007 0.000 0.284 237 T C 0.102 174.831 174.700 0.049 0.000 1.004 237 T CA 0.023 62.139 62.100 0.027 0.000 1.063 237 T CB 1.772 70.644 68.868 0.008 0.000 0.992 237 T HN 0.921 nan 8.240 nan 0.000 0.483 238 L N 2.792 124.036 121.223 0.034 0.000 2.330 238 L HA 0.752 5.096 4.340 0.007 0.000 0.271 238 L C -1.412 175.450 176.870 -0.014 0.000 1.013 238 L CA -0.645 54.214 54.840 0.031 0.000 0.816 238 L CB 1.097 43.180 42.059 0.040 0.000 1.287 238 L HN 0.646 nan 8.230 nan 0.000 0.435 239 I N 3.910 124.456 120.570 -0.041 0.000 2.497 239 I HA 0.500 4.675 4.170 0.007 0.000 0.284 239 I C -0.777 175.139 176.117 -0.336 0.000 1.060 239 I CA -0.204 61.000 61.300 -0.159 0.000 1.071 239 I CB 1.734 39.702 38.000 -0.054 0.000 1.216 239 I HN 0.744 nan 8.210 nan 0.000 0.442 240 T N 1.408 115.693 114.554 -0.449 0.000 2.778 240 T HA 0.811 5.165 4.350 0.007 0.000 0.293 240 T C -0.741 173.698 174.700 -0.434 0.000 1.144 240 T CA -0.882 60.976 62.100 -0.403 0.000 1.010 240 T CB 3.132 71.935 68.868 -0.108 0.000 1.325 240 T HN 0.668 nan 8.240 nan 0.000 0.515 241 E N 0.000 120.138 120.200 -0.104 0.000 2.725 241 E HA 0.000 4.354 4.350 0.007 0.000 0.291 241 E CA 0.000 56.414 56.400 0.023 0.000 0.976 241 E CB 0.000 29.723 29.700 0.039 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440