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 2gu0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELACFVSFS LTEDKVVWYP INKKAVQTML CAKVEKDQRS NYYDTILYGV DATA SEQUENCE APPPEFRNRF KTNERYGLDY ESDQYTELVN LLADTLNMVS MPTEKFQFDI DATA SEQUENCE VKTVVQVRHL ENLLCRIKDV NDILNANVKL RVKAVMIACN LVNETETTPL DATA SEQUENCE TESNDIVYQD SYFTITKLDY SNHKLLPLMA DEYKITINTK TDIPDRNQTA DATA SEQUENCE FAAYIRYNFN KFAAISHGKR HWRLVLHSQL MSHAERLDRK IKSDKXXXXX DATA SEQUENCE XXYDDGDMAF VHPGWKTCIG QLCGGTTFEV AKTSLYSIKP SKTVRTATNK DATA SEQUENCE IESDLISM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.504 177.584 -0.133 0.000 1.274 2 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 2 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 3 E N 0.235 120.232 120.200 -0.339 0.000 2.343 3 E HA 0.388 4.738 4.350 0.000 0.000 0.269 3 E C 1.092 177.663 176.600 -0.049 0.000 1.047 3 E CA -0.603 55.605 56.400 -0.320 0.000 0.874 3 E CB 0.783 30.019 29.700 -0.773 0.000 1.033 3 E HN 0.727 nan 8.360 nan 0.000 0.409 4 L N 2.709 123.957 121.223 0.043 0.000 2.197 4 L HA -0.211 4.129 4.340 0.000 0.000 0.215 4 L C 1.669 178.725 176.870 0.310 0.000 1.095 4 L CA 2.256 57.209 54.840 0.189 0.000 0.764 4 L CB -0.716 41.389 42.059 0.077 0.000 0.897 4 L HN 0.690 nan 8.230 nan 0.000 0.436 5 A N -2.337 120.624 122.820 0.236 0.000 2.248 5 A HA -0.121 4.199 4.320 0.000 0.000 0.210 5 A C 2.090 179.807 177.584 0.222 0.000 1.174 5 A CA 1.161 53.401 52.037 0.338 0.000 0.750 5 A CB -1.221 17.965 19.000 0.310 0.000 0.780 5 A HN 0.609 nan 8.150 nan 0.000 0.478 6 C N -2.104 117.225 119.300 0.048 0.000 2.696 6 C HA 0.304 4.765 4.460 0.000 0.000 0.264 6 C C 1.393 176.200 174.990 -0.305 0.000 1.288 6 C CA 0.135 59.067 59.018 -0.143 0.000 1.717 6 C CB -1.653 25.708 27.740 -0.632 0.000 1.893 6 C HN 0.697 nan 8.230 nan 0.000 0.577 7 F N -0.127 119.973 119.950 0.250 0.000 2.778 7 F HA 0.289 4.816 4.527 0.000 0.000 0.314 7 F C 0.595 176.506 175.800 0.185 0.000 1.073 7 F CA -0.003 58.092 58.000 0.158 0.000 1.218 7 F CB 0.156 39.162 39.000 0.011 0.000 1.037 7 F HN -0.013 nan 8.300 nan 0.000 0.594 8 V N -1.484 118.714 119.914 0.472 0.000 2.888 8 V HA 0.828 4.948 4.120 0.000 0.000 0.309 8 V C -0.434 176.043 176.094 0.638 0.000 1.114 8 V CA -0.981 61.615 62.300 0.493 0.000 0.940 8 V CB 1.332 33.425 31.823 0.450 0.000 1.021 8 V HN 0.083 nan 8.190 nan 0.000 0.426 9 S N 3.011 119.000 115.700 0.481 0.000 2.739 9 S HA 0.997 5.468 4.470 0.000 0.000 0.306 9 S C -0.666 174.010 174.600 0.127 0.000 1.115 9 S CA -0.600 57.641 58.200 0.068 0.000 0.985 9 S CB 1.924 65.064 63.200 -0.101 0.000 1.133 9 S HN 1.870 nan 8.310 nan 0.000 0.541 10 F N -1.853 117.995 119.950 -0.169 0.000 2.664 10 F HA 0.892 5.419 4.527 -0.000 0.000 0.317 10 F C -0.469 175.196 175.800 -0.225 0.000 1.108 10 F CA -1.110 56.697 58.000 -0.321 0.000 0.957 10 F CB 1.384 39.826 39.000 -0.930 0.000 1.365 10 F HN 0.665 nan 8.300 nan 0.000 0.475 11 S N 0.448 116.180 115.700 0.052 0.000 2.548 11 S HA 0.694 5.164 4.470 0.000 0.000 0.286 11 S C -0.608 173.931 174.600 -0.102 0.000 1.098 11 S CA -0.700 57.522 58.200 0.037 0.000 0.930 11 S CB 1.432 64.755 63.200 0.205 0.000 1.070 11 S HN 0.805 nan 8.310 nan 0.000 0.480 12 L N 3.156 124.327 121.223 -0.086 0.000 3.069 12 L HA 0.174 4.514 4.340 0.000 0.000 0.271 12 L C 1.920 178.745 176.870 -0.075 0.000 1.201 12 L CA 0.100 54.857 54.840 -0.138 0.000 1.015 12 L CB 0.125 42.108 42.059 -0.126 0.000 1.371 12 L HN 0.840 nan 8.230 nan 0.000 0.574 13 T N -3.664 110.861 114.554 -0.049 0.000 2.915 13 T HA 0.005 4.355 4.350 0.000 0.000 0.269 13 T C 0.904 175.586 174.700 -0.030 0.000 1.071 13 T CA 0.578 62.659 62.100 -0.032 0.000 1.132 13 T CB 0.096 68.951 68.868 -0.021 0.000 0.878 13 T HN 0.099 nan 8.240 nan 0.000 0.479 14 E N 1.244 121.420 120.200 -0.040 0.000 2.330 14 E HA 0.269 4.619 4.350 0.000 0.000 0.256 14 E C 0.889 177.465 176.600 -0.039 0.000 1.146 14 E CA -0.682 55.697 56.400 -0.035 0.000 0.945 14 E CB 0.521 30.200 29.700 -0.036 0.000 1.182 14 E HN 0.076 nan 8.360 nan 0.000 0.480 15 D N 0.018 120.402 120.400 -0.027 0.000 2.097 15 D HA -0.090 4.550 4.640 0.000 0.000 0.195 15 D C -0.242 176.043 176.300 -0.026 0.000 0.989 15 D CA 1.494 55.483 54.000 -0.019 0.000 0.827 15 D CB 0.324 41.118 40.800 -0.010 0.000 0.966 15 D HN 0.042 nan 8.370 nan 0.000 0.456 16 K N -0.714 119.667 120.400 -0.033 0.000 2.166 16 K HA 0.449 4.769 4.320 0.000 0.000 0.245 16 K C -0.767 175.773 176.600 -0.100 0.000 0.967 16 K CA -0.851 55.415 56.287 -0.035 0.000 0.863 16 K CB 2.271 34.769 32.500 -0.004 0.000 1.107 16 K HN -0.253 nan 8.250 nan 0.000 0.436 17 V N 2.086 121.913 119.914 -0.146 0.000 2.673 17 V HA 0.063 4.183 4.120 0.000 0.000 0.303 17 V C -0.221 175.638 176.094 -0.392 0.000 1.046 17 V CA -0.339 61.733 62.300 -0.379 0.000 1.126 17 V CB 0.669 32.162 31.823 -0.551 0.000 0.934 17 V HN 0.377 nan 8.190 nan 0.000 0.487 18 V N 4.667 124.293 119.914 -0.481 0.000 2.417 18 V HA 0.421 4.541 4.120 0.000 0.000 0.291 18 V C -0.568 175.118 176.094 -0.680 0.000 1.024 18 V CA -0.743 61.293 62.300 -0.441 0.000 0.861 18 V CB 1.366 33.001 31.823 -0.313 0.000 0.985 18 V HN 0.890 nan 8.190 nan 0.000 0.436 19 W N 3.633 124.699 121.300 -0.389 0.000 2.512 19 W HA 0.733 5.392 4.660 -0.000 0.000 0.335 19 W C -0.721 175.462 176.519 -0.560 0.000 1.088 19 W CA -0.501 56.674 57.345 -0.283 0.000 1.236 19 W CB 0.966 30.381 29.460 -0.075 0.000 1.307 19 W HN 0.445 nan 8.180 nan 0.000 0.567 20 Y N 1.253 121.720 120.300 0.279 0.000 2.499 20 Y HA 0.457 5.006 4.550 -0.000 0.000 0.347 20 Y C -2.141 173.873 175.900 0.189 0.000 0.987 20 Y CA -3.094 55.108 58.100 0.170 0.000 1.044 20 Y CB 1.253 39.761 38.460 0.080 0.000 1.245 20 Y HN 0.073 nan 8.280 nan 0.000 0.461 21 P HA 0.230 nan 4.420 nan 0.000 0.275 21 P C -0.717 176.720 177.300 0.228 0.000 1.228 21 P CA 0.059 63.284 63.100 0.209 0.000 0.786 21 P CB 0.814 32.602 31.700 0.147 0.000 0.927 22 I N 2.614 123.317 120.570 0.221 0.000 2.354 22 I HA 0.275 4.445 4.170 0.000 0.000 0.292 22 I C 0.575 176.868 176.117 0.293 0.000 0.989 22 I CA -0.719 60.734 61.300 0.255 0.000 1.188 22 I CB 1.405 39.589 38.000 0.307 0.000 1.342 22 I HN 0.420 nan 8.210 nan 0.000 0.457 23 N N 5.271 124.117 118.700 0.242 0.000 2.482 23 N HA 0.253 4.993 4.740 0.000 0.000 0.279 23 N C 0.668 176.295 175.510 0.195 0.000 1.182 23 N CA -0.898 52.303 53.050 0.250 0.000 0.969 23 N CB 0.866 39.436 38.487 0.138 0.000 1.201 23 N HN 0.568 nan 8.380 nan 0.000 0.523 24 K N -0.086 120.422 120.400 0.181 0.000 2.147 24 K HA -0.101 4.219 4.320 0.000 0.000 0.205 24 K C 0.883 177.443 176.600 -0.067 0.000 1.049 24 K CA 0.806 57.145 56.287 0.086 0.000 0.936 24 K CB -0.085 32.500 32.500 0.142 0.000 0.722 24 K HN 0.293 nan 8.250 nan 0.000 0.446 25 K N 1.200 121.468 120.400 -0.219 0.000 2.057 25 K HA -0.012 4.308 4.320 0.000 0.000 0.206 25 K C 2.424 178.858 176.600 -0.277 0.000 1.050 25 K CA 1.427 57.411 56.287 -0.505 0.000 0.935 25 K CB -0.667 30.961 32.500 -1.453 0.000 0.715 25 K HN 0.313 nan 8.250 nan 0.000 0.439 26 A N 1.528 124.282 122.820 -0.109 0.000 1.849 26 A HA -0.191 4.129 4.320 0.000 0.000 0.217 26 A C 2.552 180.095 177.584 -0.067 0.000 1.202 26 A CA 2.400 54.471 52.037 0.057 0.000 0.629 26 A CB -1.070 17.986 19.000 0.093 0.000 0.834 26 A HN 0.047 nan 8.150 nan 0.000 0.447 27 V N 0.499 120.268 119.914 -0.242 0.000 2.278 27 V HA -0.402 3.718 4.120 0.000 0.000 0.251 27 V C 2.825 178.611 176.094 -0.514 0.000 1.062 27 V CA 2.657 64.604 62.300 -0.588 0.000 1.038 27 V CB -1.047 30.085 31.823 -1.151 0.000 0.646 27 V HN 0.842 nan 8.190 nan 0.000 0.447 28 Q N -0.338 119.269 119.800 -0.320 0.000 2.096 28 Q HA -0.250 4.091 4.340 0.000 0.000 0.204 28 Q C 2.150 178.096 176.000 -0.090 0.000 0.982 28 Q CA 2.558 58.278 55.803 -0.139 0.000 0.850 28 Q CB -0.302 28.422 28.738 -0.023 0.000 0.901 28 Q HN 0.671 nan 8.270 nan 0.000 0.422 29 T N 1.419 115.957 114.554 -0.025 0.000 2.737 29 T HA -0.171 4.179 4.350 0.000 0.000 0.265 29 T C 1.680 176.386 174.700 0.011 0.000 1.038 29 T CA 1.784 63.926 62.100 0.070 0.000 1.144 29 T CB -0.256 68.744 68.868 0.221 0.000 0.866 29 T HN 0.596 nan 8.240 nan 0.000 0.434 30 M N 0.689 120.265 119.600 -0.040 0.000 2.476 30 M HA 0.223 4.703 4.480 0.000 0.000 0.262 30 M C 1.677 177.795 176.300 -0.304 0.000 1.079 30 M CA 1.458 56.606 55.300 -0.253 0.000 1.104 30 M CB -0.857 31.643 32.600 -0.167 0.000 1.409 30 M HN 0.081 nan 8.290 nan 0.000 0.467 31 L N 0.071 121.149 121.223 -0.243 0.000 2.313 31 L HA -0.060 4.280 4.340 0.000 0.000 0.214 31 L C 2.544 179.330 176.870 -0.140 0.000 1.119 31 L CA 0.927 55.645 54.840 -0.205 0.000 0.809 31 L CB -0.461 41.476 42.059 -0.204 0.000 0.933 31 L HN 0.798 nan 8.230 nan 0.000 0.449 32 C N -1.506 117.725 119.300 -0.115 0.000 2.735 32 C HA 0.484 4.944 4.460 0.000 0.000 0.271 32 C C 1.565 176.503 174.990 -0.087 0.000 1.281 32 C CA -0.638 58.336 59.018 -0.074 0.000 1.719 32 C CB -0.862 26.859 27.740 -0.031 0.000 2.024 32 C HN 0.266 nan 8.230 nan 0.000 0.566 33 A N 1.609 124.344 122.820 -0.141 0.000 2.425 33 A HA 0.370 4.690 4.320 0.000 0.000 0.242 33 A C 0.239 177.720 177.584 -0.172 0.000 1.077 33 A CA -0.049 51.896 52.037 -0.153 0.000 0.781 33 A CB 0.084 18.916 19.000 -0.281 0.000 1.020 33 A HN 0.687 nan 8.150 nan 0.000 0.494 34 K N 2.010 122.350 120.400 -0.100 0.000 2.268 34 K HA 0.495 4.815 4.320 0.000 0.000 0.276 34 K C -1.471 175.081 176.600 -0.080 0.000 1.080 34 K CA -0.278 55.961 56.287 -0.080 0.000 0.910 34 K CB 0.479 32.958 32.500 -0.036 0.000 1.163 34 K HN 0.395 nan 8.250 nan 0.000 0.465 35 V N 3.939 123.785 119.914 -0.113 0.000 2.495 35 V HA 0.218 4.338 4.120 0.000 0.000 0.298 35 V C -0.097 175.966 176.094 -0.052 0.000 1.031 35 V CA -1.054 61.195 62.300 -0.085 0.000 0.871 35 V CB 1.555 33.283 31.823 -0.159 0.000 0.988 35 V HN 0.753 nan 8.190 nan 0.000 0.432 36 E N 2.384 122.571 120.200 -0.022 0.000 2.398 36 E HA 0.067 4.417 4.350 0.000 0.000 0.263 36 E C 0.746 177.331 176.600 -0.025 0.000 1.046 36 E CA -0.227 56.162 56.400 -0.019 0.000 0.908 36 E CB 0.997 30.693 29.700 -0.007 0.000 0.963 36 E HN 0.525 nan 8.360 nan 0.000 0.431 37 K N 2.434 122.819 120.400 -0.025 0.000 2.059 37 K HA -0.203 4.117 4.320 0.000 0.000 0.212 37 K C 0.932 177.518 176.600 -0.024 0.000 1.050 37 K CA 2.045 58.316 56.287 -0.027 0.000 0.927 37 K CB -0.265 32.223 32.500 -0.020 0.000 0.714 37 K HN 0.524 nan 8.250 nan 0.000 0.447 38 D N -0.282 120.109 120.400 -0.016 0.000 2.389 38 D HA -0.180 4.460 4.640 0.000 0.000 0.221 38 D C 0.921 177.214 176.300 -0.012 0.000 0.974 38 D CA 0.677 54.670 54.000 -0.012 0.000 0.923 38 D CB 0.117 40.912 40.800 -0.008 0.000 0.892 38 D HN 0.354 nan 8.370 nan 0.000 0.518 39 Q N -0.298 119.494 119.800 -0.013 0.000 2.245 39 Q HA 0.117 4.458 4.340 0.000 0.000 0.236 39 Q C 1.972 177.959 176.000 -0.021 0.000 0.842 39 Q CA -0.219 55.582 55.803 -0.004 0.000 0.945 39 Q CB 0.351 29.102 28.738 0.022 0.000 1.122 39 Q HN 0.200 nan 8.270 nan 0.000 0.506 40 R N 1.124 121.594 120.500 -0.051 0.000 2.185 40 R HA -0.105 4.235 4.340 0.000 0.000 0.247 40 R C 1.884 178.104 176.300 -0.134 0.000 1.159 40 R CA 1.698 57.741 56.100 -0.094 0.000 0.988 40 R CB -0.855 29.387 30.300 -0.096 0.000 0.871 40 R HN 0.275 nan 8.270 nan 0.000 0.458 41 S N 0.028 115.670 115.700 -0.097 0.000 2.575 41 S HA 0.090 4.560 4.470 0.000 0.000 0.215 41 S C 0.481 175.071 174.600 -0.017 0.000 0.966 41 S CA -0.552 57.586 58.200 -0.104 0.000 0.911 41 S CB 0.032 63.212 63.200 -0.033 0.000 0.780 41 S HN 0.101 nan 8.310 nan 0.000 0.514 42 N N 1.090 119.790 118.700 0.000 0.000 2.466 42 N HA 0.335 5.075 4.740 0.000 0.000 0.294 42 N C -1.058 174.524 175.510 0.121 0.000 1.129 42 N CA -0.478 52.619 53.050 0.079 0.000 0.931 42 N CB 0.406 38.925 38.487 0.054 0.000 1.193 42 N HN 0.165 nan 8.380 nan 0.000 0.500 43 Y N 0.703 121.059 120.300 0.092 0.000 2.597 43 Y HA -0.072 4.479 4.550 0.001 0.000 0.336 43 Y C 0.313 176.270 175.900 0.095 0.000 1.216 43 Y CA 0.526 58.685 58.100 0.100 0.000 1.463 43 Y CB 0.159 38.639 38.460 0.035 0.000 1.303 43 Y HN 0.393 nan 8.280 nan 0.000 0.576 44 Y N 3.553 123.903 120.300 0.084 0.000 2.326 44 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 44 Y C -0.502 175.418 175.900 0.033 0.000 1.023 44 Y CA -1.541 56.575 58.100 0.028 0.000 1.143 44 Y CB 0.677 39.124 38.460 -0.021 0.000 1.183 44 Y HN 0.569 nan 8.280 nan 0.000 0.485 45 D N 3.639 123.637 120.400 -0.670 0.000 2.339 45 D HA 0.140 4.780 4.640 0.000 0.000 0.241 45 D C 0.495 176.302 176.300 -0.822 0.000 1.183 45 D CA 0.194 53.863 54.000 -0.552 0.000 0.859 45 D CB 1.427 42.022 40.800 -0.342 0.000 1.067 45 D HN 0.723 nan 8.370 nan 0.000 0.484 46 T N 4.004 118.308 114.554 -0.416 0.000 3.085 46 T HA 0.054 4.404 4.350 0.000 0.000 0.263 46 T C 1.648 176.254 174.700 -0.157 0.000 1.127 46 T CA 0.360 62.352 62.100 -0.181 0.000 1.103 46 T CB -0.267 68.642 68.868 0.069 0.000 0.921 46 T HN 0.634 nan 8.240 nan 0.000 0.510 47 I N -0.748 119.707 120.570 -0.191 0.000 4.701 47 I HA -0.432 3.739 4.170 0.000 0.000 0.046 47 I C 1.596 177.607 176.117 -0.178 0.000 0.626 47 I CA 1.684 62.884 61.300 -0.166 0.000 0.723 47 I CB -1.227 36.684 38.000 -0.149 0.000 0.675 47 I HN 0.193 nan 8.210 nan 0.000 0.157 48 L N -0.898 120.173 121.223 -0.253 0.000 2.217 48 L HA -0.095 4.245 4.340 0.000 0.000 0.211 48 L C 1.523 178.103 176.870 -0.484 0.000 1.107 48 L CA 1.730 56.309 54.840 -0.436 0.000 0.783 48 L CB -0.278 41.371 42.059 -0.682 0.000 0.919 48 L HN 0.403 nan 8.230 nan 0.000 0.442 49 Y N -0.621 119.667 120.300 -0.022 0.000 2.706 49 Y HA 0.438 4.988 4.550 -0.000 0.000 0.255 49 Y C 1.248 177.142 175.900 -0.010 0.000 1.163 49 Y CA -0.108 57.989 58.100 -0.005 0.000 1.174 49 Y CB 0.578 39.047 38.460 0.015 0.000 1.200 49 Y HN 0.182 nan 8.280 nan 0.000 0.544 50 G N 0.376 109.209 108.800 0.055 0.000 2.568 50 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 50 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 50 G C -0.987 173.914 174.900 0.002 0.000 1.321 50 G CA -0.680 44.424 45.100 0.008 0.000 0.893 50 G HN -0.008 nan 8.290 nan 0.000 0.569 51 V N 1.506 121.428 119.914 0.014 0.000 2.432 51 V HA 0.635 4.755 4.120 0.000 0.000 0.275 51 V C 1.136 177.325 176.094 0.159 0.000 1.043 51 V CA 0.416 62.752 62.300 0.059 0.000 0.925 51 V CB 0.583 32.430 31.823 0.040 0.000 0.985 51 V HN 1.798 nan 8.190 nan 0.000 0.466 52 A N 7.641 130.565 122.820 0.174 0.000 2.256 52 A HA 0.911 5.231 4.320 0.000 0.000 0.318 52 A C -2.661 175.021 177.584 0.163 0.000 1.103 52 A CA -1.947 50.183 52.037 0.155 0.000 0.860 52 A CB 0.779 19.868 19.000 0.148 0.000 1.182 52 A HN 0.653 nan 8.150 nan 0.000 0.501 53 P HA 0.300 nan 4.420 nan 0.000 0.274 53 P C -2.569 174.671 177.300 -0.100 0.000 1.237 53 P CA -1.162 61.922 63.100 -0.026 0.000 0.793 53 P CB -0.177 31.614 31.700 0.151 0.000 0.977 54 P HA 0.024 nan 4.420 nan 0.000 0.264 54 P C -1.906 175.249 177.300 -0.242 0.000 1.193 54 P CA -0.610 62.329 63.100 -0.269 0.000 0.763 54 P CB -0.481 30.953 31.700 -0.443 0.000 0.810 55 P HA -0.190 nan 4.420 nan 0.000 0.222 55 P C 1.160 178.351 177.300 -0.180 0.000 1.142 55 P CA 1.104 64.099 63.100 -0.176 0.000 0.788 55 P CB -0.179 31.404 31.700 -0.195 0.000 0.767 56 E N -1.176 118.824 120.200 -0.334 0.000 2.463 56 E HA -0.134 4.216 4.350 0.000 0.000 0.201 56 E C 0.510 176.925 176.600 -0.309 0.000 1.045 56 E CA 0.672 56.832 56.400 -0.400 0.000 0.872 56 E CB -0.352 28.965 29.700 -0.639 0.000 0.797 56 E HN 0.352 nan 8.360 nan 0.000 0.538 57 F N -0.541 119.416 119.950 0.012 0.000 2.746 57 F HA 0.213 4.740 4.527 -0.000 0.000 0.320 57 F C 1.877 177.728 175.800 0.084 0.000 1.097 57 F CA -0.642 57.370 58.000 0.019 0.000 1.195 57 F CB 0.359 39.360 39.000 0.001 0.000 1.056 57 F HN -0.070 nan 8.300 nan 0.000 0.562 58 R N 0.866 121.511 120.500 0.242 0.000 2.185 58 R HA -0.233 4.107 4.340 0.000 0.000 0.247 58 R C 1.115 177.552 176.300 0.228 0.000 1.159 58 R CA 2.104 58.359 56.100 0.260 0.000 0.988 58 R CB -1.112 29.228 30.300 0.068 0.000 0.871 58 R HN 0.366 nan 8.270 nan 0.000 0.458 59 N N 0.313 119.095 118.700 0.136 0.000 2.061 59 N HA -0.155 4.585 4.740 0.000 0.000 0.193 59 N C 1.485 177.004 175.510 0.015 0.000 1.030 59 N CA 1.276 54.370 53.050 0.075 0.000 0.856 59 N CB -0.074 38.450 38.487 0.062 0.000 1.023 59 N HN 0.236 nan 8.380 nan 0.000 0.424 60 R N 0.349 120.802 120.500 -0.079 0.000 2.211 60 R HA -0.073 4.267 4.340 0.000 0.000 0.240 60 R C 0.104 176.118 176.300 -0.476 0.000 1.144 60 R CA 0.841 56.743 56.100 -0.331 0.000 0.992 60 R CB -0.720 29.251 30.300 -0.548 0.000 0.869 60 R HN 0.217 nan 8.270 nan 0.000 0.462 61 F N 0.778 120.696 119.950 -0.053 0.000 2.399 61 F HA 0.310 4.837 4.527 -0.000 0.000 0.328 61 F C 0.989 176.805 175.800 0.027 0.000 1.084 61 F CA -1.026 56.968 58.000 -0.010 0.000 1.053 61 F CB 0.703 39.667 39.000 -0.060 0.000 1.209 61 F HN -0.326 nan 8.300 nan 0.000 0.502 62 K N 1.016 121.562 120.400 0.244 0.000 2.298 62 K HA 0.396 4.717 4.320 0.000 0.000 0.280 62 K C -0.857 175.834 176.600 0.152 0.000 1.032 62 K CA -0.035 56.316 56.287 0.108 0.000 0.958 62 K CB 0.506 33.006 32.500 -0.000 0.000 0.978 62 K HN 0.766 nan 8.250 nan 0.000 0.472 63 T N 2.591 117.206 114.554 0.101 0.000 2.916 63 T HA 0.182 4.532 4.350 0.000 0.000 0.292 63 T C 0.744 175.476 174.700 0.054 0.000 1.064 63 T CA -0.956 61.194 62.100 0.083 0.000 1.011 63 T CB 1.285 70.200 68.868 0.078 0.000 1.152 63 T HN 0.608 nan 8.240 nan 0.000 0.510 64 N N 1.933 120.656 118.700 0.038 0.000 2.396 64 N HA -0.143 4.597 4.740 0.000 0.000 0.191 64 N C 0.828 176.359 175.510 0.036 0.000 1.015 64 N CA 1.184 54.251 53.050 0.029 0.000 0.893 64 N CB 0.088 38.588 38.487 0.021 0.000 0.956 64 N HN 0.710 nan 8.380 nan 0.000 0.445 65 E N -0.341 119.886 120.200 0.045 0.000 3.918 65 E HA 0.179 4.529 4.350 0.000 0.000 0.183 65 E C -0.399 176.239 176.600 0.063 0.000 1.021 65 E CA -0.301 56.128 56.400 0.048 0.000 1.431 65 E CB -0.172 29.549 29.700 0.035 0.000 1.140 65 E HN 0.106 nan 8.360 nan 0.000 0.435 66 R N 0.444 120.994 120.500 0.083 0.000 2.566 66 R HA 0.338 4.679 4.340 0.000 0.000 0.271 66 R C -1.885 174.503 176.300 0.147 0.000 1.071 66 R CA -0.813 55.349 56.100 0.103 0.000 0.915 66 R CB 1.495 31.845 30.300 0.083 0.000 1.228 66 R HN 0.083 nan 8.270 nan 0.000 0.449 67 Y N 2.973 123.289 120.300 0.027 0.000 2.383 67 Y HA 0.591 5.141 4.550 0.000 0.000 0.344 67 Y C -0.242 175.673 175.900 0.024 0.000 0.986 67 Y CA 0.616 58.731 58.100 0.024 0.000 1.175 67 Y CB 1.175 39.644 38.460 0.015 0.000 1.152 67 Y HN 0.765 nan 8.280 nan 0.000 0.511 68 G N 4.477 112.995 108.800 -0.470 0.000 2.706 68 G HA2 0.322 4.282 3.960 0.000 0.000 0.307 68 G HA3 0.322 4.282 3.960 0.000 0.000 0.307 68 G C -1.735 172.936 174.900 -0.382 0.000 1.307 68 G CA -1.265 43.579 45.100 -0.428 0.000 0.790 68 G HN 0.639 nan 8.290 nan 0.000 0.503 69 L N 1.099 122.184 121.223 -0.229 0.000 2.559 69 L HA 0.111 4.451 4.340 0.000 0.000 0.274 69 L C 0.028 176.919 176.870 0.035 0.000 1.205 69 L CA -0.077 54.721 54.840 -0.071 0.000 0.907 69 L CB 0.516 42.541 42.059 -0.057 0.000 1.153 69 L HN 0.493 nan 8.230 nan 0.000 0.490 70 D N 2.890 123.287 120.400 -0.006 0.000 2.619 70 D HA -0.013 4.627 4.640 0.000 0.000 0.224 70 D C 0.962 177.192 176.300 -0.118 0.000 1.133 70 D CA -0.318 53.625 54.000 -0.095 0.000 1.017 70 D CB 0.175 40.943 40.800 -0.054 0.000 1.077 70 D HN 0.399 nan 8.370 nan 0.000 0.503 71 Y N 0.318 120.535 120.300 -0.139 0.000 2.569 71 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 71 Y C 1.299 177.012 175.900 -0.312 0.000 1.144 71 Y CA 0.560 58.336 58.100 -0.539 0.000 1.321 71 Y CB -0.280 37.652 38.460 -0.881 0.000 0.982 71 Y HN 0.183 nan 8.280 nan 0.000 0.558 72 E N 0.640 120.454 120.200 -0.644 0.000 2.427 72 E HA -0.043 4.307 4.350 0.000 0.000 0.196 72 E C 0.695 177.225 176.600 -0.115 0.000 1.028 72 E CA 0.493 56.669 56.400 -0.373 0.000 0.864 72 E CB 0.070 29.509 29.700 -0.434 0.000 0.813 72 E HN 0.369 nan 8.360 nan 0.000 0.514 73 S N 1.073 116.741 115.700 -0.052 0.000 2.572 73 S HA -0.035 4.435 4.470 0.000 0.000 0.279 73 S C 0.815 175.485 174.600 0.117 0.000 1.341 73 S CA -0.464 57.761 58.200 0.043 0.000 1.043 73 S CB 0.867 64.109 63.200 0.068 0.000 0.887 73 S HN -0.016 nan 8.310 nan 0.000 0.516 74 D N 1.877 122.327 120.400 0.084 0.000 2.350 74 D HA -0.039 4.601 4.640 0.000 0.000 0.216 74 D C 1.572 177.931 176.300 0.098 0.000 0.968 74 D CA 0.743 54.796 54.000 0.087 0.000 0.894 74 D CB 0.155 40.989 40.800 0.055 0.000 0.909 74 D HN 0.594 nan 8.370 nan 0.000 0.520 75 Q N -0.976 118.889 119.800 0.109 0.000 2.331 75 Q HA -0.092 4.249 4.340 0.000 0.000 0.203 75 Q C 1.660 177.743 176.000 0.138 0.000 0.944 75 Q CA 0.555 56.412 55.803 0.090 0.000 0.892 75 Q CB -0.168 28.611 28.738 0.067 0.000 0.983 75 Q HN 0.353 nan 8.270 nan 0.000 0.482 76 Y N -0.184 120.175 120.300 0.099 0.000 2.200 76 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 76 Y C 1.934 177.934 175.900 0.167 0.000 1.137 76 Y CA 2.037 60.244 58.100 0.178 0.000 1.163 76 Y CB -0.328 38.262 38.460 0.217 0.000 0.988 76 Y HN 0.083 nan 8.280 nan 0.000 0.518 77 T N 0.765 115.406 114.554 0.146 0.000 2.684 77 T HA -0.181 4.169 4.350 0.000 0.000 0.267 77 T C 1.629 176.320 174.700 -0.015 0.000 1.036 77 T CA 1.630 63.764 62.100 0.057 0.000 1.148 77 T CB -0.221 68.709 68.868 0.104 0.000 0.863 77 T HN 0.372 nan 8.240 nan 0.000 0.436 78 E N 0.958 121.160 120.200 0.004 0.000 2.023 78 E HA -0.119 4.231 4.350 0.000 0.000 0.196 78 E C 2.300 178.860 176.600 -0.066 0.000 1.003 78 E CA 0.940 57.328 56.400 -0.020 0.000 0.809 78 E CB -0.702 28.993 29.700 -0.009 0.000 0.755 78 E HN 0.296 nan 8.360 nan 0.000 0.449 79 L N 1.042 122.209 121.223 -0.095 0.000 2.042 79 L HA -0.149 4.192 4.340 0.000 0.000 0.210 79 L C 2.441 179.196 176.870 -0.192 0.000 1.076 79 L CA 1.317 56.055 54.840 -0.170 0.000 0.749 79 L CB -0.588 41.344 42.059 -0.212 0.000 0.893 79 L HN -0.082 nan 8.230 nan 0.000 0.432 80 V N 0.144 119.943 119.914 -0.192 0.000 2.332 80 V HA -0.354 3.766 4.120 0.000 0.000 0.248 80 V C 2.229 178.291 176.094 -0.053 0.000 1.055 80 V CA 2.384 64.606 62.300 -0.131 0.000 1.038 80 V CB -0.758 30.908 31.823 -0.260 0.000 0.651 80 V HN 0.594 nan 8.190 nan 0.000 0.450 81 N N -0.678 117.993 118.700 -0.049 0.000 2.300 81 N HA -0.086 4.654 4.740 0.000 0.000 0.179 81 N C 1.519 177.005 175.510 -0.041 0.000 1.016 81 N CA 0.820 53.859 53.050 -0.018 0.000 0.876 81 N CB -0.143 38.343 38.487 -0.002 0.000 0.979 81 N HN 0.374 nan 8.380 nan 0.000 0.432 82 L N 0.815 121.995 121.223 -0.072 0.000 2.017 82 L HA -0.035 4.305 4.340 0.000 0.000 0.208 82 L C 1.596 178.397 176.870 -0.115 0.000 1.073 82 L CA 1.477 56.264 54.840 -0.088 0.000 0.745 82 L CB -0.427 41.569 42.059 -0.105 0.000 0.894 82 L HN 0.183 nan 8.230 nan 0.000 0.432 83 L N -0.696 120.440 121.223 -0.145 0.000 2.017 83 L HA -0.186 4.154 4.340 0.000 0.000 0.208 83 L C 2.697 179.469 176.870 -0.163 0.000 1.073 83 L CA 1.214 55.943 54.840 -0.184 0.000 0.745 83 L CB -1.081 40.858 42.059 -0.201 0.000 0.894 83 L HN 0.392 nan 8.230 nan 0.000 0.432 84 A N 0.304 123.086 122.820 -0.065 0.000 1.835 84 A HA -0.259 4.061 4.320 0.000 0.000 0.215 84 A C 1.900 179.467 177.584 -0.028 0.000 1.199 84 A CA 2.157 54.194 52.037 0.001 0.000 0.615 84 A CB -0.800 18.241 19.000 0.068 0.000 0.838 84 A HN 0.353 nan 8.150 nan 0.000 0.444 85 D N -0.521 119.861 120.400 -0.029 0.000 2.126 85 D HA -0.141 4.499 4.640 0.000 0.000 0.190 85 D C 2.071 178.341 176.300 -0.050 0.000 1.001 85 D CA 2.066 56.049 54.000 -0.028 0.000 0.841 85 D CB -0.879 39.903 40.800 -0.029 0.000 0.949 85 D HN 0.447 nan 8.370 nan 0.000 0.446 86 T N 0.913 115.414 114.554 -0.089 0.000 2.569 86 T HA -0.141 4.209 4.350 0.000 0.000 0.263 86 T C 2.207 176.826 174.700 -0.135 0.000 1.074 86 T CA 0.921 62.954 62.100 -0.111 0.000 1.176 86 T CB -0.678 68.104 68.868 -0.144 0.000 0.863 86 T HN 0.114 nan 8.240 nan 0.000 0.410 87 L N 1.306 122.374 121.223 -0.258 0.000 2.103 87 L HA -0.232 4.108 4.340 0.000 0.000 0.215 87 L C 2.577 179.425 176.870 -0.037 0.000 1.080 87 L CA 1.213 55.817 54.840 -0.394 0.000 0.764 87 L CB -0.775 40.550 42.059 -1.223 0.000 0.890 87 L HN 0.290 nan 8.230 nan 0.000 0.435 88 N N -0.414 118.330 118.700 0.074 0.000 2.166 88 N HA -0.161 4.579 4.740 0.000 0.000 0.186 88 N C 1.882 177.437 175.510 0.076 0.000 1.019 88 N CA 1.341 54.485 53.050 0.156 0.000 0.856 88 N CB -0.171 38.365 38.487 0.082 0.000 0.993 88 N HN 0.384 nan 8.380 nan 0.000 0.426 89 M N 0.256 119.870 119.600 0.024 0.000 2.099 89 M HA -0.091 4.389 4.480 0.000 0.000 0.262 89 M C 1.954 178.266 176.300 0.020 0.000 1.067 89 M CA 0.972 56.279 55.300 0.012 0.000 1.124 89 M CB -0.313 32.281 32.600 -0.010 0.000 1.353 89 M HN -0.114 nan 8.290 nan 0.000 0.410 90 V N 0.235 120.158 119.914 0.015 0.000 2.636 90 V HA -0.255 3.865 4.120 0.000 0.000 0.258 90 V C 1.093 177.221 176.094 0.058 0.000 1.092 90 V CA 1.251 63.566 62.300 0.025 0.000 1.110 90 V CB -1.019 30.812 31.823 0.013 0.000 0.685 90 V HN 0.645 nan 8.190 nan 0.000 0.481 91 S N 0.437 116.188 115.700 0.084 0.000 3.491 91 S HA -0.224 4.246 4.470 0.000 0.000 0.371 91 S C 0.412 175.064 174.600 0.086 0.000 0.980 91 S CA 0.914 59.163 58.200 0.080 0.000 1.204 91 S CB -1.194 62.032 63.200 0.043 0.000 0.915 91 S HN 0.779 nan 8.310 nan 0.000 0.482 92 M N 0.597 120.280 119.600 0.138 0.000 2.248 92 M HA 0.241 4.722 4.480 0.000 0.000 0.345 92 M C -2.200 174.157 176.300 0.095 0.000 1.243 92 M CA -1.132 54.248 55.300 0.134 0.000 1.090 92 M CB -0.487 32.245 32.600 0.220 0.000 1.683 92 M HN -0.047 nan 8.290 nan 0.000 0.450 93 P HA 0.094 nan 4.420 nan 0.000 0.276 93 P C 0.242 177.578 177.300 0.059 0.000 1.253 93 P CA -0.045 63.085 63.100 0.050 0.000 0.766 93 P CB 0.795 32.520 31.700 0.043 0.000 0.845 94 T N 3.562 118.125 114.554 0.015 0.000 2.592 94 T HA -0.254 4.096 4.350 0.000 0.000 0.267 94 T C 1.618 176.359 174.700 0.068 0.000 1.060 94 T CA 2.538 64.638 62.100 -0.001 0.000 1.167 94 T CB -0.654 68.190 68.868 -0.041 0.000 0.863 94 T HN 0.624 nan 8.240 nan 0.000 0.431 95 E N 1.440 121.669 120.200 0.049 0.000 2.147 95 E HA -0.218 4.133 4.350 0.000 0.000 0.199 95 E C 1.692 178.334 176.600 0.070 0.000 1.005 95 E CA 1.318 57.750 56.400 0.053 0.000 0.810 95 E CB -0.298 29.423 29.700 0.034 0.000 0.736 95 E HN 0.431 nan 8.360 nan 0.000 0.460 96 K N 0.149 120.595 120.400 0.078 0.000 2.387 96 K HA 0.118 4.439 4.320 0.000 0.000 0.198 96 K C -0.079 176.570 176.600 0.081 0.000 1.022 96 K CA -0.453 55.873 56.287 0.065 0.000 1.128 96 K CB 0.034 32.563 32.500 0.048 0.000 0.853 96 K HN 0.059 nan 8.250 nan 0.000 0.523 97 F N 2.769 122.701 119.950 -0.031 0.000 2.563 97 F HA -0.027 4.501 4.527 0.001 0.000 0.363 97 F C -0.001 175.777 175.800 -0.037 0.000 1.123 97 F CA 0.414 58.377 58.000 -0.061 0.000 1.307 97 F CB 0.513 39.423 39.000 -0.149 0.000 1.115 97 F HN -0.078 nan 8.300 nan 0.000 0.592 98 Q N 6.315 125.473 119.800 -1.071 0.000 2.320 98 Q HA 0.126 4.466 4.340 0.000 0.000 0.268 98 Q C 0.325 175.703 176.000 -1.037 0.000 1.023 98 Q CA -0.667 54.688 55.803 -0.747 0.000 0.744 98 Q CB 1.328 29.864 28.738 -0.336 0.000 1.246 98 Q HN 0.884 nan 8.270 nan 0.000 0.462 99 F N 3.566 123.053 119.950 -0.772 0.000 2.176 99 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 99 F C 1.301 177.056 175.800 -0.074 0.000 1.071 99 F CA 2.018 59.854 58.000 -0.274 0.000 1.289 99 F CB 0.308 39.386 39.000 0.129 0.000 1.028 99 F HN 0.680 nan 8.300 nan 0.000 0.494 100 D N 0.483 120.764 120.400 -0.198 0.000 2.182 100 D HA -0.246 4.394 4.640 0.000 0.000 0.201 100 D C 2.528 178.714 176.300 -0.189 0.000 0.986 100 D CA 1.480 55.379 54.000 -0.168 0.000 0.847 100 D CB -0.408 40.354 40.800 -0.064 0.000 0.942 100 D HN 0.473 nan 8.370 nan 0.000 0.467 101 I N 0.596 121.041 120.570 -0.208 0.000 2.248 101 I HA -0.277 3.893 4.170 0.000 0.000 0.248 101 I C 2.171 178.276 176.117 -0.020 0.000 1.107 101 I CA 0.871 62.118 61.300 -0.089 0.000 1.373 101 I CB 0.082 38.067 38.000 -0.025 0.000 1.055 101 I HN -0.168 nan 8.210 nan 0.000 0.418 102 V N 1.065 120.975 119.914 -0.007 0.000 2.982 102 V HA -0.266 3.855 4.120 0.000 0.000 0.265 102 V C 1.871 177.977 176.094 0.021 0.000 1.122 102 V CA 1.792 64.163 62.300 0.118 0.000 1.143 102 V CB -0.750 31.173 31.823 0.167 0.000 0.726 102 V HN 0.454 nan 8.190 nan 0.000 0.507 103 K N -0.898 119.463 120.400 -0.065 0.000 2.358 103 K HA 0.128 4.448 4.320 0.000 0.000 0.197 103 K C 0.595 177.144 176.600 -0.085 0.000 1.025 103 K CA -0.080 56.179 56.287 -0.046 0.000 1.104 103 K CB 0.290 32.806 32.500 0.026 0.000 0.855 103 K HN 0.327 nan 8.250 nan 0.000 0.531 104 T N 2.095 116.608 114.554 -0.068 0.000 2.867 104 T HA 0.034 4.384 4.350 0.000 0.000 0.297 104 T C 0.256 174.902 174.700 -0.090 0.000 0.989 104 T CA -0.101 61.957 62.100 -0.071 0.000 1.159 104 T CB 0.988 69.817 68.868 -0.065 0.000 0.928 104 T HN -0.160 nan 8.240 nan 0.000 0.538 105 V N 5.390 125.249 119.914 -0.092 0.000 2.521 105 V HA 0.136 4.256 4.120 0.000 0.000 0.286 105 V C 0.610 176.655 176.094 -0.083 0.000 1.034 105 V CA -0.246 61.995 62.300 -0.097 0.000 1.045 105 V CB 1.098 32.868 31.823 -0.088 0.000 0.974 105 V HN 0.631 nan 8.190 nan 0.000 0.480 106 V N 5.284 125.154 119.914 -0.073 0.000 2.713 106 V HA 0.279 4.399 4.120 0.000 0.000 0.307 106 V C 0.307 176.342 176.094 -0.098 0.000 1.052 106 V CA -0.626 61.612 62.300 -0.103 0.000 0.967 106 V CB 1.978 33.725 31.823 -0.127 0.000 1.019 106 V HN 0.896 nan 8.190 nan 0.000 0.459 107 Q N 2.291 122.012 119.800 -0.132 0.000 2.835 107 Q HA 0.149 4.489 4.340 0.000 0.000 0.235 107 Q C 1.023 176.977 176.000 -0.076 0.000 1.313 107 Q CA -0.255 55.497 55.803 -0.086 0.000 1.053 107 Q CB 0.893 29.578 28.738 -0.089 0.000 1.443 107 Q HN 0.679 nan 8.270 nan 0.000 0.576 108 V N 1.235 121.107 119.914 -0.069 0.000 2.317 108 V HA -0.365 3.755 4.120 0.000 0.000 0.251 108 V C 2.101 178.178 176.094 -0.029 0.000 1.065 108 V CA 2.018 64.278 62.300 -0.065 0.000 1.049 108 V CB -0.402 31.430 31.823 0.015 0.000 0.651 108 V HN 0.652 nan 8.190 nan 0.000 0.450 109 R N -1.180 119.317 120.500 -0.004 0.000 2.115 109 R HA -0.086 4.254 4.340 0.000 0.000 0.226 109 R C 2.286 178.712 176.300 0.210 0.000 1.100 109 R CA 1.360 57.498 56.100 0.065 0.000 0.980 109 R CB -0.461 29.689 30.300 -0.251 0.000 0.875 109 R HN 0.731 nan 8.270 nan 0.000 0.445 110 H N 0.918 120.012 119.070 0.040 0.000 2.326 110 H HA -0.014 4.542 4.556 0.000 0.000 0.301 110 H C 2.065 177.392 175.328 -0.002 0.000 1.081 110 H CA 1.248 57.336 56.048 0.067 0.000 1.334 110 H CB 0.120 29.891 29.762 0.015 0.000 1.385 110 H HN 0.037 nan 8.280 nan 0.000 0.504 111 L N 0.435 121.724 121.223 0.111 0.000 2.083 111 L HA -0.174 4.166 4.340 0.000 0.000 0.209 111 L C 2.607 179.448 176.870 -0.047 0.000 1.083 111 L CA 1.694 56.520 54.840 -0.024 0.000 0.752 111 L CB -0.395 41.554 42.059 -0.185 0.000 0.899 111 L HN 0.483 nan 8.230 nan 0.000 0.433 112 E N 0.288 120.438 120.200 -0.084 0.000 2.153 112 E HA -0.235 4.115 4.350 0.000 0.000 0.194 112 E C 1.945 178.452 176.600 -0.155 0.000 0.988 112 E CA 1.308 57.590 56.400 -0.197 0.000 0.811 112 E CB 0.081 29.519 29.700 -0.437 0.000 0.746 112 E HN 0.369 nan 8.360 nan 0.000 0.466 113 N N 0.155 118.844 118.700 -0.018 0.000 2.216 113 N HA -0.063 4.677 4.740 0.000 0.000 0.183 113 N C 1.849 177.371 175.510 0.020 0.000 1.017 113 N CA 0.812 53.891 53.050 0.048 0.000 0.861 113 N CB -0.140 38.419 38.487 0.119 0.000 0.986 113 N HN 0.245 nan 8.380 nan 0.000 0.428 114 L N 0.810 122.055 121.223 0.038 0.000 2.079 114 L HA -0.148 4.192 4.340 0.000 0.000 0.210 114 L C 2.204 179.068 176.870 -0.010 0.000 1.081 114 L CA 0.767 55.621 54.840 0.023 0.000 0.752 114 L CB -0.437 41.646 42.059 0.040 0.000 0.896 114 L HN 0.164 nan 8.230 nan 0.000 0.433 115 L N -1.091 120.114 121.223 -0.031 0.000 2.043 115 L HA -0.307 4.033 4.340 0.000 0.000 0.212 115 L C 2.712 179.569 176.870 -0.022 0.000 1.075 115 L CA 1.392 56.209 54.840 -0.038 0.000 0.752 115 L CB -0.643 41.383 42.059 -0.055 0.000 0.891 115 L HN 0.447 nan 8.230 nan 0.000 0.432 116 C N -0.725 118.566 119.300 -0.016 0.000 2.446 116 C HA -0.105 4.355 4.460 0.000 0.000 0.277 116 C C 2.890 177.879 174.990 -0.001 0.000 1.275 116 C CA 0.374 59.390 59.018 -0.003 0.000 1.727 116 C CB -0.938 26.808 27.740 0.011 0.000 2.010 116 C HN 0.428 nan 8.230 nan 0.000 0.486 117 R N 0.678 121.176 120.500 -0.002 0.000 2.081 117 R HA -0.070 4.270 4.340 0.000 0.000 0.235 117 R C 1.984 178.280 176.300 -0.007 0.000 1.131 117 R CA 1.418 57.516 56.100 -0.004 0.000 0.960 117 R CB -0.387 29.910 30.300 -0.005 0.000 0.856 117 R HN 0.554 nan 8.270 nan 0.000 0.436 118 I N 1.490 122.054 120.570 -0.011 0.000 2.252 118 I HA -0.273 3.897 4.170 0.000 0.000 0.245 118 I C 2.150 178.261 176.117 -0.010 0.000 1.102 118 I CA 1.400 62.692 61.300 -0.013 0.000 1.385 118 I CB -0.263 37.724 38.000 -0.020 0.000 1.064 118 I HN 0.185 nan 8.210 nan 0.000 0.414 119 K N 0.276 120.671 120.400 -0.008 0.000 2.525 119 K HA -0.026 4.294 4.320 0.000 0.000 0.192 119 K C 0.410 177.009 176.600 -0.002 0.000 1.029 119 K CA 0.316 56.600 56.287 -0.005 0.000 1.029 119 K CB -0.112 32.387 32.500 -0.002 0.000 0.814 119 K HN 0.058 nan 8.250 nan 0.000 0.503 120 D N 2.152 122.551 120.400 -0.003 0.000 2.336 120 D HA -0.030 4.611 4.640 0.000 0.000 0.249 120 D C 1.315 177.613 176.300 -0.003 0.000 1.213 120 D CA -0.346 53.654 54.000 -0.001 0.000 0.870 120 D CB 1.853 42.653 40.800 -0.001 0.000 1.076 120 D HN 0.045 nan 8.370 nan 0.000 0.483 121 V N 2.679 122.591 119.914 -0.002 0.000 2.720 121 V HA -0.148 3.972 4.120 0.000 0.000 0.256 121 V C 1.185 177.276 176.094 -0.005 0.000 1.082 121 V CA 1.186 63.484 62.300 -0.003 0.000 1.101 121 V CB -0.369 31.453 31.823 -0.002 0.000 0.693 121 V HN 0.405 nan 8.190 nan 0.000 0.479 122 N N 0.430 119.127 118.700 -0.004 0.000 2.422 122 N HA 0.041 4.781 4.740 0.000 0.000 0.181 122 N C 0.593 176.098 175.510 -0.008 0.000 1.080 122 N CA 0.640 53.686 53.050 -0.006 0.000 0.893 122 N CB -0.165 38.319 38.487 -0.005 0.000 0.973 122 N HN 0.662 nan 8.380 nan 0.000 0.456 123 D N 1.135 121.530 120.400 -0.008 0.000 2.264 123 D HA 0.068 4.708 4.640 0.000 0.000 0.249 123 D C 1.731 178.024 176.300 -0.011 0.000 1.070 123 D CA -0.430 53.564 54.000 -0.010 0.000 0.912 123 D CB 1.748 42.543 40.800 -0.008 0.000 1.193 123 D HN 0.039 nan 8.370 nan 0.000 0.427 124 I N 0.636 121.198 120.570 -0.013 0.000 2.454 124 I HA -0.181 3.989 4.170 0.000 0.000 0.254 124 I C 1.665 177.773 176.117 -0.014 0.000 1.156 124 I CA 0.817 62.108 61.300 -0.014 0.000 1.433 124 I CB -0.195 37.795 38.000 -0.017 0.000 1.082 124 I HN 0.287 nan 8.210 nan 0.000 0.432 125 L N 1.353 122.568 121.223 -0.013 0.000 2.622 125 L HA -0.049 4.291 4.340 0.000 0.000 0.233 125 L C 2.067 178.929 176.870 -0.014 0.000 1.156 125 L CA 0.670 55.502 54.840 -0.014 0.000 0.866 125 L CB -0.953 41.098 42.059 -0.013 0.000 0.980 125 L HN 0.397 nan 8.230 nan 0.000 0.448 126 N N 0.764 119.457 118.700 -0.012 0.000 2.171 126 N HA -0.113 4.627 4.740 0.000 0.000 0.184 126 N C 1.620 177.124 175.510 -0.011 0.000 1.021 126 N CA 1.658 54.702 53.050 -0.010 0.000 0.854 126 N CB 0.180 38.662 38.487 -0.008 0.000 0.994 126 N HN 0.248 nan 8.380 nan 0.000 0.426 127 A N -1.006 121.808 122.820 -0.011 0.000 2.070 127 A HA 0.188 4.508 4.320 0.000 0.000 0.202 127 A C 0.716 178.293 177.584 -0.012 0.000 1.277 127 A CA -0.264 51.767 52.037 -0.010 0.000 0.872 127 A CB -0.249 18.746 19.000 -0.009 0.000 0.933 127 A HN 0.279 nan 8.150 nan 0.000 0.475 128 N N 1.454 120.147 118.700 -0.013 0.000 2.402 128 N HA 0.148 4.888 4.740 0.000 0.000 0.259 128 N C 0.860 176.361 175.510 -0.016 0.000 1.167 128 N CA 0.186 53.228 53.050 -0.014 0.000 0.949 128 N CB 1.174 39.652 38.487 -0.015 0.000 1.212 128 N HN 0.026 nan 8.380 nan 0.000 0.493 129 V N 5.021 124.926 119.914 -0.015 0.000 2.323 129 V HA -0.182 3.938 4.120 0.000 0.000 0.244 129 V C 2.266 178.348 176.094 -0.020 0.000 1.041 129 V CA 1.409 63.699 62.300 -0.018 0.000 1.025 129 V CB -0.250 31.564 31.823 -0.015 0.000 0.656 129 V HN 0.642 nan 8.190 nan 0.000 0.451 130 K N -0.051 120.338 120.400 -0.017 0.000 2.044 130 K HA -0.172 4.148 4.320 0.000 0.000 0.210 130 K C 2.130 178.717 176.600 -0.021 0.000 1.049 130 K CA 1.527 57.803 56.287 -0.018 0.000 0.927 130 K CB -0.392 32.099 32.500 -0.015 0.000 0.713 130 K HN 0.360 nan 8.250 nan 0.000 0.443 131 L N 0.331 121.542 121.223 -0.019 0.000 2.056 131 L HA -0.174 4.166 4.340 0.000 0.000 0.207 131 L C 2.754 179.610 176.870 -0.023 0.000 1.078 131 L CA 1.087 55.915 54.840 -0.020 0.000 0.749 131 L CB -0.407 41.641 42.059 -0.017 0.000 0.901 131 L HN 0.215 nan 8.230 nan 0.000 0.433 132 R N 0.109 120.594 120.500 -0.024 0.000 2.094 132 R HA -0.174 4.166 4.340 0.000 0.000 0.239 132 R C 2.205 178.481 176.300 -0.040 0.000 1.137 132 R CA 1.881 57.964 56.100 -0.029 0.000 0.943 132 R CB -0.337 29.946 30.300 -0.029 0.000 0.850 132 R HN 0.115 nan 8.270 nan 0.000 0.433 133 V N 1.151 121.040 119.914 -0.042 0.000 2.332 133 V HA -0.268 3.852 4.120 0.000 0.000 0.248 133 V C 2.272 178.333 176.094 -0.056 0.000 1.055 133 V CA 2.115 64.383 62.300 -0.053 0.000 1.038 133 V CB -0.474 31.323 31.823 -0.044 0.000 0.651 133 V HN 0.380 nan 8.190 nan 0.000 0.450 134 K N -0.019 120.356 120.400 -0.042 0.000 2.057 134 K HA -0.088 4.232 4.320 0.000 0.000 0.206 134 K C 2.349 178.922 176.600 -0.044 0.000 1.050 134 K CA 1.390 57.653 56.287 -0.040 0.000 0.935 134 K CB -0.435 32.048 32.500 -0.028 0.000 0.715 134 K HN 0.465 nan 8.250 nan 0.000 0.439 135 A N 0.782 123.583 122.820 -0.032 0.000 1.908 135 A HA -0.143 4.177 4.320 0.000 0.000 0.218 135 A C 2.305 179.859 177.584 -0.050 0.000 1.181 135 A CA 1.571 53.599 52.037 -0.015 0.000 0.627 135 A CB -0.656 18.347 19.000 0.005 0.000 0.818 135 A HN 0.092 nan 8.150 nan 0.000 0.445 136 V N -0.193 119.675 119.914 -0.077 0.000 2.358 136 V HA -0.245 3.875 4.120 0.000 0.000 0.246 136 V C 2.664 178.661 176.094 -0.162 0.000 1.047 136 V CA 1.839 64.063 62.300 -0.126 0.000 1.035 136 V CB -0.633 31.115 31.823 -0.125 0.000 0.658 136 V HN 0.482 nan 8.190 nan 0.000 0.452 137 M N -0.695 118.827 119.600 -0.130 0.000 2.086 137 M HA -0.123 4.357 4.480 0.000 0.000 0.261 137 M C 2.203 178.420 176.300 -0.139 0.000 1.067 137 M CA 1.855 57.076 55.300 -0.132 0.000 1.116 137 M CB -1.028 31.514 32.600 -0.097 0.000 1.348 137 M HN 0.263 nan 8.290 nan 0.000 0.407 138 I N 0.226 120.722 120.570 -0.122 0.000 2.127 138 I HA -0.302 3.868 4.170 0.000 0.000 0.241 138 I C 2.485 178.460 176.117 -0.236 0.000 1.075 138 I CA 1.457 62.682 61.300 -0.124 0.000 1.334 138 I CB -0.612 37.346 38.000 -0.070 0.000 1.040 138 I HN 0.238 nan 8.210 nan 0.000 0.405 139 A N -0.608 121.977 122.820 -0.392 0.000 2.032 139 A HA -0.251 4.069 4.320 0.000 0.000 0.221 139 A C 2.207 179.555 177.584 -0.393 0.000 1.165 139 A CA 1.817 53.435 52.037 -0.699 0.000 0.645 139 A CB -1.049 17.506 19.000 -0.742 0.000 0.807 139 A HN 0.608 nan 8.150 nan 0.000 0.453 140 C N -0.614 118.524 119.300 -0.271 0.000 2.697 140 C HA 0.188 4.648 4.460 0.000 0.000 0.267 140 C C 0.732 175.628 174.990 -0.156 0.000 1.278 140 C CA 0.020 58.911 59.018 -0.211 0.000 1.708 140 C CB -1.349 26.265 27.740 -0.210 0.000 1.860 140 C HN 0.715 nan 8.230 nan 0.000 0.589 141 N N 0.134 118.749 118.700 -0.141 0.000 2.747 141 N HA -0.151 4.590 4.740 0.000 0.000 0.249 141 N C 0.200 175.661 175.510 -0.081 0.000 1.107 141 N CA 0.695 53.689 53.050 -0.094 0.000 0.707 141 N CB -1.478 36.962 38.487 -0.079 0.000 1.054 141 N HN 0.513 nan 8.380 nan 0.000 0.555 142 L N -0.654 120.514 121.223 -0.091 0.000 2.693 142 L HA 0.225 4.565 4.340 0.000 0.000 0.235 142 L C 0.702 177.537 176.870 -0.058 0.000 1.127 142 L CA 0.015 54.809 54.840 -0.077 0.000 0.914 142 L CB 0.503 42.503 42.059 -0.099 0.000 1.193 142 L HN 0.133 nan 8.230 nan 0.000 0.502 143 V N -4.116 115.765 119.914 -0.056 0.000 3.087 143 V HA 0.387 4.507 4.120 0.000 0.000 0.306 143 V C 0.317 176.393 176.094 -0.030 0.000 1.187 143 V CA -0.813 61.463 62.300 -0.040 0.000 0.999 143 V CB 1.758 33.555 31.823 -0.042 0.000 1.049 143 V HN 0.169 nan 8.190 nan 0.000 0.431 144 N N 0.880 119.568 118.700 -0.019 0.000 2.416 144 N HA -0.030 4.710 4.740 0.000 0.000 0.177 144 N C 0.369 175.874 175.510 -0.008 0.000 1.036 144 N CA 0.338 53.381 53.050 -0.011 0.000 0.901 144 N CB -0.252 38.231 38.487 -0.008 0.000 0.976 144 N HN 0.928 nan 8.380 nan 0.000 0.444 145 E N 0.771 120.964 120.200 -0.011 0.000 2.812 145 E HA -0.091 4.259 4.350 0.000 0.000 0.276 145 E C -0.416 176.184 176.600 -0.000 0.000 0.946 145 E CA 0.684 57.079 56.400 -0.008 0.000 0.971 145 E CB 0.168 29.860 29.700 -0.013 0.000 0.960 145 E HN 0.076 nan 8.360 nan 0.000 0.479 146 T N 2.476 117.031 114.554 0.002 0.000 2.851 146 T HA -0.010 4.340 4.350 0.000 0.000 0.298 146 T C 0.253 174.960 174.700 0.012 0.000 0.977 146 T CA -0.224 61.882 62.100 0.010 0.000 1.126 146 T CB 0.518 69.385 68.868 -0.002 0.000 0.916 146 T HN 0.355 nan 8.240 nan 0.000 0.529 147 E N 3.896 124.112 120.200 0.027 0.000 1.774 147 E HA 0.055 4.405 4.350 0.000 0.000 0.265 147 E C 0.819 177.408 176.600 -0.018 0.000 1.207 147 E CA -0.485 55.905 56.400 -0.016 0.000 1.054 147 E CB 0.019 29.654 29.700 -0.109 0.000 1.074 147 E HN 0.735 nan 8.360 nan 0.000 0.433 148 T N 0.178 114.729 114.554 -0.005 0.000 2.689 148 T HA 0.045 4.395 4.350 0.000 0.000 0.308 148 T C 1.408 176.108 174.700 -0.001 0.000 1.021 148 T CA -0.244 61.859 62.100 0.005 0.000 0.973 148 T CB 1.007 69.876 68.868 0.002 0.000 1.113 148 T HN 0.165 nan 8.240 nan 0.000 0.522 149 T N 1.948 116.505 114.554 0.004 0.000 2.788 149 T HA 0.024 4.374 4.350 0.000 0.000 0.268 149 T C -0.772 173.920 174.700 -0.013 0.000 1.044 149 T CA 1.348 63.447 62.100 -0.001 0.000 1.139 149 T CB -1.398 67.467 68.868 -0.005 0.000 0.867 149 T HN 0.563 nan 8.240 nan 0.000 0.454 150 P HA 0.071 nan 4.420 nan 0.000 0.222 150 P C 0.871 178.163 177.300 -0.014 0.000 1.147 150 P CA 0.880 63.970 63.100 -0.018 0.000 0.790 150 P CB -0.126 31.563 31.700 -0.019 0.000 0.780 151 L N -3.106 118.110 121.223 -0.012 0.000 2.693 151 L HA 0.168 4.508 4.340 0.000 0.000 0.235 151 L C 0.645 177.514 176.870 -0.001 0.000 1.127 151 L CA -0.084 54.754 54.840 -0.003 0.000 0.914 151 L CB -0.753 41.306 42.059 -0.001 0.000 1.193 151 L HN -0.198 nan 8.230 nan 0.000 0.502 152 T N 0.601 115.135 114.554 -0.032 0.000 2.855 152 T HA -0.078 4.272 4.350 0.000 0.000 0.322 152 T C 1.407 176.045 174.700 -0.103 0.000 1.088 152 T CA 0.164 62.213 62.100 -0.085 0.000 1.104 152 T CB 0.850 69.671 68.868 -0.078 0.000 0.996 152 T HN 0.444 nan 8.240 nan 0.000 0.549 153 E N 0.275 120.309 120.200 -0.277 0.000 2.268 153 E HA -0.011 4.339 4.350 0.000 0.000 0.195 153 E C 0.840 177.367 176.600 -0.122 0.000 0.995 153 E CA 0.365 56.580 56.400 -0.308 0.000 0.836 153 E CB 0.233 29.454 29.700 -0.799 0.000 0.763 153 E HN 0.322 nan 8.360 nan 0.000 0.491 154 S N -0.923 114.717 115.700 -0.100 0.000 2.526 154 S HA 0.266 4.736 4.470 0.000 0.000 0.293 154 S C -0.126 174.458 174.600 -0.027 0.000 1.092 154 S CA -0.722 57.448 58.200 -0.050 0.000 0.980 154 S CB 1.599 64.762 63.200 -0.063 0.000 1.048 154 S HN 0.241 nan 8.310 nan 0.000 0.483 155 N N 1.760 120.453 118.700 -0.012 0.000 2.207 155 N HA -0.053 4.687 4.740 0.000 0.000 0.182 155 N C -0.308 175.206 175.510 0.006 0.000 1.020 155 N CA 0.333 53.382 53.050 -0.003 0.000 0.858 155 N CB -0.097 38.390 38.487 0.000 0.000 0.991 155 N HN 0.637 nan 8.380 nan 0.000 0.427 156 D N 1.683 122.086 120.400 0.006 0.000 2.552 156 D HA -0.052 4.588 4.640 0.000 0.000 0.274 156 D C -0.582 175.749 176.300 0.052 0.000 1.406 156 D CA 0.425 54.438 54.000 0.021 0.000 1.311 156 D CB -0.436 40.366 40.800 0.003 0.000 1.146 156 D HN 0.200 nan 8.370 nan 0.000 0.541 157 I N 3.336 123.936 120.570 0.050 0.000 2.363 157 I HA -0.037 4.133 4.170 0.000 0.000 0.292 157 I C 1.324 177.505 176.117 0.107 0.000 1.075 157 I CA -0.444 60.898 61.300 0.069 0.000 1.333 157 I CB 1.365 39.383 38.000 0.031 0.000 1.415 157 I HN 0.093 nan 8.210 nan 0.000 0.502 158 V N 7.115 127.136 119.914 0.178 0.000 3.590 158 V HA 0.065 4.185 4.120 0.000 0.000 0.265 158 V C -0.250 176.031 176.094 0.312 0.000 1.239 158 V CA 0.209 62.653 62.300 0.239 0.000 1.117 158 V CB -0.562 31.460 31.823 0.332 0.000 0.818 158 V HN 0.705 nan 8.190 nan 0.000 0.451 159 Y N 0.137 120.499 120.300 0.103 0.000 2.521 159 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 159 Y C -1.192 174.709 175.900 0.002 0.000 1.176 159 Y CA -0.968 57.157 58.100 0.042 0.000 1.079 159 Y CB 1.344 39.825 38.460 0.037 0.000 1.341 159 Y HN 0.052 nan 8.280 nan 0.000 0.456 160 Q N 4.920 124.140 119.800 -0.967 0.000 2.371 160 Q HA 0.335 4.675 4.340 0.000 0.000 0.244 160 Q C -2.056 173.471 176.000 -0.788 0.000 0.882 160 Q CA -0.593 54.803 55.803 -0.678 0.000 0.866 160 Q CB 1.339 29.902 28.738 -0.293 0.000 1.399 160 Q HN 0.806 nan 8.270 nan 0.000 0.432 161 D N 0.596 120.630 120.400 -0.609 0.000 2.588 161 D HA 0.285 4.925 4.640 0.000 0.000 0.268 161 D C 0.933 177.107 176.300 -0.209 0.000 1.176 161 D CA 0.003 53.819 54.000 -0.307 0.000 1.080 161 D CB 0.505 41.292 40.800 -0.021 0.000 1.186 161 D HN 0.357 nan 8.370 nan 0.000 0.619 162 S N -1.882 113.692 115.700 -0.211 0.000 2.474 162 S HA -0.139 4.331 4.470 0.000 0.000 0.235 162 S C 1.248 175.506 174.600 -0.570 0.000 0.997 162 S CA 0.705 58.669 58.200 -0.394 0.000 0.949 162 S CB -0.757 62.141 63.200 -0.503 0.000 0.766 162 S HN 0.577 nan 8.310 nan 0.000 0.517 163 Y N -0.246 119.921 120.300 -0.222 0.000 2.609 163 Y HA 0.467 5.018 4.550 0.000 0.000 0.281 163 Y C 0.533 176.044 175.900 -0.648 0.000 1.132 163 Y CA -0.704 57.100 58.100 -0.492 0.000 1.264 163 Y CB 0.348 38.351 38.460 -0.762 0.000 1.325 163 Y HN 0.172 nan 8.280 nan 0.000 0.514 164 F N -0.681 119.191 119.950 -0.131 0.000 2.572 164 F HA 0.648 5.175 4.527 0.000 0.000 0.342 164 F C -0.071 175.640 175.800 -0.147 0.000 1.064 164 F CA -0.994 56.856 58.000 -0.251 0.000 1.008 164 F CB 1.404 39.918 39.000 -0.811 0.000 1.303 164 F HN -0.486 nan 8.300 nan 0.000 0.492 165 T N 1.915 116.561 114.554 0.155 0.000 3.032 165 T HA 0.529 4.880 4.350 0.000 0.000 0.312 165 T C -0.924 173.885 174.700 0.182 0.000 1.078 165 T CA -0.463 61.708 62.100 0.118 0.000 1.028 165 T CB 1.213 70.108 68.868 0.045 0.000 1.091 165 T HN 0.323 nan 8.240 nan 0.000 0.457 166 I N 3.736 124.443 120.570 0.228 0.000 2.354 166 I HA 0.465 4.635 4.170 0.000 0.000 0.292 166 I C 0.448 176.669 176.117 0.174 0.000 0.989 166 I CA -0.674 60.737 61.300 0.185 0.000 1.188 166 I CB 1.690 39.778 38.000 0.146 0.000 1.342 166 I HN 0.663 nan 8.210 nan 0.000 0.457 167 T N 2.272 116.912 114.554 0.144 0.000 2.863 167 T HA 0.391 4.741 4.350 0.000 0.000 0.285 167 T C -0.533 174.232 174.700 0.109 0.000 1.009 167 T CA -1.038 61.129 62.100 0.111 0.000 0.989 167 T CB 2.142 71.033 68.868 0.038 0.000 1.004 167 T HN 0.539 nan 8.240 nan 0.000 0.455 168 K N 2.829 123.261 120.400 0.053 0.000 2.297 168 K HA 0.388 4.708 4.320 0.000 0.000 0.286 168 K C -0.842 175.593 176.600 -0.275 0.000 1.053 168 K CA -0.712 55.475 56.287 -0.167 0.000 0.940 168 K CB 0.289 32.700 32.500 -0.149 0.000 1.019 168 K HN 0.626 nan 8.250 nan 0.000 0.475 169 L N 4.545 125.513 121.223 -0.425 0.000 2.272 169 L HA 0.209 4.549 4.340 0.000 0.000 0.284 169 L C -0.563 175.851 176.870 -0.760 0.000 1.045 169 L CA -0.585 53.919 54.840 -0.561 0.000 0.842 169 L CB 0.881 42.652 42.059 -0.479 0.000 1.224 169 L HN 0.669 nan 8.230 nan 0.000 0.430 170 D N 1.945 121.945 120.400 -0.666 0.000 2.461 170 D HA 0.187 4.828 4.640 0.000 0.000 0.240 170 D C 0.216 176.151 176.300 -0.608 0.000 1.094 170 D CA -0.223 53.466 54.000 -0.519 0.000 0.868 170 D CB 0.806 41.444 40.800 -0.271 0.000 1.062 170 D HN 0.298 nan 8.370 nan 0.000 0.530 171 Y N 1.198 121.280 120.300 -0.364 0.000 2.510 171 Y HA -0.048 4.502 4.550 0.000 0.000 0.273 171 Y C 2.566 178.258 175.900 -0.346 0.000 1.119 171 Y CA 0.188 57.893 58.100 -0.657 0.000 1.286 171 Y CB 0.308 38.552 38.460 -0.360 0.000 1.061 171 Y HN 0.417 nan 8.280 nan 0.000 0.542 172 S N 0.621 116.282 115.700 -0.064 0.000 2.428 172 S HA -0.255 4.215 4.470 0.000 0.000 0.240 172 S C 1.284 175.902 174.600 0.030 0.000 1.036 172 S CA 1.850 60.047 58.200 -0.004 0.000 1.009 172 S CB -0.368 62.821 63.200 -0.019 0.000 0.803 172 S HN 0.447 nan 8.310 nan 0.000 0.486 173 N N 0.519 119.239 118.700 0.033 0.000 2.203 173 N HA 0.168 4.908 4.740 0.000 0.000 0.207 173 N C -0.517 175.123 175.510 0.217 0.000 1.130 173 N CA -0.059 53.053 53.050 0.104 0.000 0.861 173 N CB 0.050 38.587 38.487 0.082 0.000 1.005 173 N HN 0.658 nan 8.380 nan 0.000 0.507 174 H N 0.705 119.843 119.070 0.114 0.000 2.897 174 H HA 0.059 4.615 4.556 0.000 0.000 0.347 174 H C 0.963 176.350 175.328 0.099 0.000 1.068 174 H CA 0.309 56.427 56.048 0.117 0.000 1.426 174 H CB 1.669 31.524 29.762 0.156 0.000 1.410 174 H HN -0.085 nan 8.280 nan 0.000 0.597 175 K N 2.486 122.986 120.400 0.168 0.000 2.314 175 K HA 0.006 4.327 4.320 0.000 0.000 0.198 175 K C 1.719 178.384 176.600 0.108 0.000 1.045 175 K CA 0.309 56.665 56.287 0.115 0.000 0.988 175 K CB 0.347 32.894 32.500 0.078 0.000 0.783 175 K HN 0.535 nan 8.250 nan 0.000 0.484 176 L N 0.242 121.531 121.223 0.110 0.000 2.013 176 L HA -0.017 4.323 4.340 0.000 0.000 0.204 176 L C 0.876 177.788 176.870 0.071 0.000 1.081 176 L CA 0.993 55.893 54.840 0.101 0.000 0.751 176 L CB 0.050 42.172 42.059 0.105 0.000 0.901 176 L HN 0.059 nan 8.230 nan 0.000 0.440 177 L N 0.253 121.551 121.223 0.125 0.000 2.488 177 L HA 0.359 4.699 4.340 0.000 0.000 0.250 177 L C -2.417 174.631 176.870 0.297 0.000 1.280 177 L CA -1.777 53.145 54.840 0.136 0.000 0.929 177 L CB 1.007 43.096 42.059 0.050 0.000 1.200 177 L HN -0.109 nan 8.230 nan 0.000 0.495 178 P HA 0.085 nan 4.420 nan 0.000 0.264 178 P C -0.813 176.598 177.300 0.185 0.000 1.179 178 P CA 0.209 63.454 63.100 0.242 0.000 0.763 178 P CB 0.764 32.589 31.700 0.208 0.000 0.806 179 L N 2.877 124.173 121.223 0.123 0.000 2.582 179 L HA 0.320 4.660 4.340 0.000 0.000 0.257 179 L C 0.260 177.183 176.870 0.089 0.000 0.974 179 L CA -0.348 54.546 54.840 0.091 0.000 0.851 179 L CB 1.926 44.045 42.059 0.100 0.000 1.424 179 L HN 0.175 nan 8.230 nan 0.000 0.412 180 M N 1.729 121.363 119.600 0.057 0.000 2.516 180 M HA 0.383 4.863 4.480 0.000 0.000 0.259 180 M C 0.980 177.316 176.300 0.059 0.000 1.146 180 M CA 0.405 55.730 55.300 0.042 0.000 1.122 180 M CB -1.054 31.556 32.600 0.017 0.000 1.341 180 M HN 0.684 nan 8.290 nan 0.000 0.478 181 A N 2.480 125.361 122.820 0.103 0.000 2.615 181 A HA -0.113 4.207 4.320 0.000 0.000 0.240 181 A C 0.299 177.933 177.584 0.083 0.000 1.003 181 A CA 0.645 52.759 52.037 0.128 0.000 0.778 181 A CB -0.373 18.753 19.000 0.212 0.000 0.907 181 A HN 0.442 nan 8.150 nan 0.000 0.507 182 D N 2.840 123.299 120.400 0.098 0.000 2.467 182 D HA 0.344 4.984 4.640 0.000 0.000 0.220 182 D C -0.173 176.254 176.300 0.211 0.000 1.103 182 D CA 0.099 54.163 54.000 0.108 0.000 0.886 182 D CB 0.193 41.093 40.800 0.166 0.000 1.025 182 D HN 0.652 nan 8.370 nan 0.000 0.514 183 E N 2.014 122.211 120.200 -0.006 0.000 2.416 183 E HA 0.469 4.819 4.350 0.000 0.000 0.273 183 E C -1.166 175.255 176.600 -0.297 0.000 0.935 183 E CA -0.834 55.593 56.400 0.045 0.000 0.784 183 E CB 1.935 31.687 29.700 0.086 0.000 1.301 183 E HN 0.278 nan 8.360 nan 0.000 0.454 184 Y N -0.069 120.190 120.300 -0.068 0.000 2.609 184 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 184 Y C -0.525 175.328 175.900 -0.078 0.000 1.058 184 Y CA -0.984 57.046 58.100 -0.116 0.000 1.055 184 Y CB 2.118 40.438 38.460 -0.233 0.000 1.292 184 Y HN 0.248 nan 8.280 nan 0.000 0.476 185 K N 1.967 122.436 120.400 0.116 0.000 2.443 185 K HA 0.658 4.978 4.320 0.000 0.000 0.252 185 K C -1.789 174.900 176.600 0.149 0.000 0.933 185 K CA -0.428 55.928 56.287 0.115 0.000 0.792 185 K CB 1.233 33.766 32.500 0.054 0.000 1.185 185 K HN 0.687 nan 8.250 nan 0.000 0.425 186 I N 3.634 124.357 120.570 0.256 0.000 2.336 186 I HA 0.260 4.430 4.170 0.000 0.000 0.292 186 I C -0.114 176.293 176.117 0.483 0.000 0.991 186 I CA -0.573 60.937 61.300 0.349 0.000 1.227 186 I CB 1.767 40.019 38.000 0.420 0.000 1.366 186 I HN 0.667 nan 8.210 nan 0.000 0.466 187 T N 4.401 119.169 114.554 0.357 0.000 2.912 187 T HA 0.630 4.980 4.350 0.000 0.000 0.299 187 T C -0.282 174.592 174.700 0.291 0.000 1.052 187 T CA -0.883 61.399 62.100 0.303 0.000 0.996 187 T CB 1.695 70.631 68.868 0.113 0.000 1.070 187 T HN 0.461 nan 8.240 nan 0.000 0.465 188 I N 1.029 121.772 120.570 0.287 0.000 2.638 188 I HA 0.386 4.556 4.170 0.000 0.000 0.286 188 I C 0.544 176.672 176.117 0.019 0.000 1.088 188 I CA -0.879 60.481 61.300 0.101 0.000 1.397 188 I CB 0.562 38.628 38.000 0.109 0.000 1.414 188 I HN 0.524 nan 8.210 nan 0.000 0.566 189 N N 2.662 121.330 118.700 -0.053 0.000 2.446 189 N HA 0.039 4.779 4.740 0.000 0.000 0.179 189 N C -0.062 175.426 175.510 -0.037 0.000 1.054 189 N CA 0.581 53.601 53.050 -0.051 0.000 0.905 189 N CB 0.227 38.656 38.487 -0.098 0.000 0.973 189 N HN 0.714 nan 8.380 nan 0.000 0.448 190 T N -0.424 114.117 114.554 -0.022 0.000 2.932 190 T HA 0.217 4.568 4.350 0.000 0.000 0.318 190 T C 0.170 174.878 174.700 0.013 0.000 1.265 190 T CA -0.668 61.429 62.100 -0.005 0.000 1.036 190 T CB 2.397 71.261 68.868 -0.006 0.000 1.209 190 T HN -0.186 nan 8.240 nan 0.000 0.484 191 K N 0.999 121.408 120.400 0.015 0.000 2.632 191 K HA 0.074 4.395 4.320 0.000 0.000 0.196 191 K C 0.971 177.584 176.600 0.021 0.000 1.023 191 K CA 0.064 56.364 56.287 0.022 0.000 1.098 191 K CB 0.058 32.567 32.500 0.016 0.000 0.862 191 K HN 0.417 nan 8.250 nan 0.000 0.504 192 T N 1.354 115.922 114.554 0.023 0.000 2.899 192 T HA -0.001 4.349 4.350 0.000 0.000 0.295 192 T C -0.239 174.459 174.700 -0.003 0.000 1.033 192 T CA -0.795 61.320 62.100 0.025 0.000 1.084 192 T CB 0.533 69.436 68.868 0.058 0.000 0.979 192 T HN 0.118 nan 8.240 nan 0.000 0.532 193 D N 3.522 123.913 120.400 -0.015 0.000 2.450 193 D HA 0.093 4.733 4.640 0.000 0.000 0.247 193 D C 0.118 176.327 176.300 -0.152 0.000 1.162 193 D CA 0.483 54.452 54.000 -0.052 0.000 0.879 193 D CB 0.464 41.244 40.800 -0.032 0.000 1.163 193 D HN 0.467 nan 8.370 nan 0.000 0.472 194 I N 4.123 124.560 120.570 -0.222 0.000 2.297 194 I HA 0.132 4.303 4.170 0.000 0.000 0.291 194 I C -2.025 173.902 176.117 -0.316 0.000 1.033 194 I CA -1.930 59.083 61.300 -0.479 0.000 1.253 194 I CB 1.050 38.782 38.000 -0.446 0.000 1.396 194 I HN -0.037 nan 8.210 nan 0.000 0.476 195 P HA -0.057 nan 4.420 nan 0.000 0.264 195 P C 0.300 177.553 177.300 -0.078 0.000 1.179 195 P CA 0.088 63.099 63.100 -0.149 0.000 0.763 195 P CB 0.624 32.261 31.700 -0.104 0.000 0.806 196 D N 2.150 122.536 120.400 -0.023 0.000 2.144 196 D HA -0.175 4.465 4.640 0.000 0.000 0.199 196 D C 1.809 178.133 176.300 0.040 0.000 0.984 196 D CA 1.155 55.163 54.000 0.014 0.000 0.834 196 D CB -0.016 40.791 40.800 0.012 0.000 0.955 196 D HN 0.448 nan 8.370 nan 0.000 0.465 197 R N 1.035 121.558 120.500 0.038 0.000 2.091 197 R HA -0.120 4.221 4.340 0.000 0.000 0.238 197 R C 1.745 178.106 176.300 0.101 0.000 1.136 197 R CA 1.314 57.451 56.100 0.062 0.000 0.959 197 R CB -0.015 30.321 30.300 0.060 0.000 0.856 197 R HN 0.224 nan 8.270 nan 0.000 0.437 198 N N -0.011 118.757 118.700 0.112 0.000 2.207 198 N HA -0.126 4.614 4.740 0.000 0.000 0.182 198 N C 1.780 177.453 175.510 0.271 0.000 1.020 198 N CA 0.876 54.050 53.050 0.207 0.000 0.858 198 N CB -0.072 38.541 38.487 0.210 0.000 0.991 198 N HN 0.396 nan 8.380 nan 0.000 0.427 199 Q N 0.605 120.538 119.800 0.222 0.000 2.045 199 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 199 Q C 1.888 178.019 176.000 0.219 0.000 0.991 199 Q CA 1.716 57.686 55.803 0.278 0.000 0.851 199 Q CB -0.384 28.468 28.738 0.189 0.000 0.911 199 Q HN 0.352 nan 8.270 nan 0.000 0.418 200 T N 0.927 115.567 114.554 0.142 0.000 2.788 200 T HA -0.122 4.228 4.350 0.000 0.000 0.268 200 T C 1.885 176.643 174.700 0.096 0.000 1.044 200 T CA 1.157 63.315 62.100 0.097 0.000 1.139 200 T CB -0.278 68.628 68.868 0.064 0.000 0.867 200 T HN 0.415 nan 8.240 nan 0.000 0.454 201 A N 1.219 124.118 122.820 0.131 0.000 1.883 201 A HA -0.072 4.248 4.320 0.000 0.000 0.217 201 A C 2.008 179.676 177.584 0.140 0.000 1.186 201 A CA 1.496 53.615 52.037 0.136 0.000 0.624 201 A CB -1.041 18.062 19.000 0.173 0.000 0.822 201 A HN 0.474 nan 8.150 nan 0.000 0.444 202 F N 1.064 120.992 119.950 -0.037 0.000 2.126 202 F HA -0.094 4.433 4.527 0.000 0.000 0.299 202 F C 2.532 178.204 175.800 -0.214 0.000 1.096 202 F CA 1.066 58.928 58.000 -0.230 0.000 1.255 202 F CB -0.578 38.045 39.000 -0.628 0.000 0.997 202 F HN 0.255 nan 8.300 nan 0.000 0.479 203 A N 0.361 123.102 122.820 -0.132 0.000 1.908 203 A HA -0.133 4.187 4.320 0.000 0.000 0.218 203 A C 2.427 179.918 177.584 -0.154 0.000 1.181 203 A CA 2.146 54.109 52.037 -0.123 0.000 0.627 203 A CB -1.592 17.431 19.000 0.038 0.000 0.818 203 A HN 0.512 nan 8.150 nan 0.000 0.445 204 A N -1.914 120.858 122.820 -0.081 0.000 1.929 204 A HA -0.021 4.300 4.320 0.000 0.000 0.216 204 A C 2.110 179.634 177.584 -0.101 0.000 1.176 204 A CA 1.486 53.486 52.037 -0.061 0.000 0.628 204 A CB -0.764 18.226 19.000 -0.017 0.000 0.816 204 A HN 0.708 nan 8.150 nan 0.000 0.444 205 Y N 1.593 121.750 120.300 -0.238 0.000 2.128 205 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 205 Y C 2.034 177.742 175.900 -0.320 0.000 1.154 205 Y CA 2.217 60.146 58.100 -0.286 0.000 1.149 205 Y CB -0.243 37.946 38.460 -0.452 0.000 0.976 205 Y HN 0.424 nan 8.280 nan 0.000 0.505 206 I N -2.102 118.194 120.570 -0.456 0.000 2.928 206 I HA -0.067 4.103 4.170 0.000 0.000 0.266 206 I C 2.241 178.247 176.117 -0.184 0.000 1.234 206 I CA 0.908 61.983 61.300 -0.375 0.000 1.483 206 I CB -0.475 37.129 38.000 -0.661 0.000 1.097 206 I HN 0.081 nan 8.210 nan 0.000 0.455 207 R N 0.360 120.763 120.500 -0.162 0.000 2.075 207 R HA -0.153 4.187 4.340 0.000 0.000 0.232 207 R C 2.245 178.519 176.300 -0.043 0.000 1.126 207 R CA 1.830 57.895 56.100 -0.059 0.000 0.963 207 R CB -0.460 29.820 30.300 -0.033 0.000 0.858 207 R HN 0.463 nan 8.270 nan 0.000 0.435 208 Y N 1.219 121.388 120.300 -0.218 0.000 2.314 208 Y HA 0.031 4.581 4.550 0.000 0.000 0.294 208 Y C 1.722 177.439 175.900 -0.305 0.000 1.119 208 Y CA 1.136 59.097 58.100 -0.230 0.000 1.179 208 Y CB 0.038 38.352 38.460 -0.242 0.000 1.025 208 Y HN -0.009 nan 8.280 nan 0.000 0.541 209 N N -0.841 117.568 118.700 -0.486 0.000 2.424 209 N HA -0.017 4.723 4.740 0.000 0.000 0.178 209 N C -0.714 174.277 175.510 -0.864 0.000 1.060 209 N CA 0.740 53.367 53.050 -0.706 0.000 0.901 209 N CB 0.243 38.239 38.487 -0.818 0.000 0.979 209 N HN 0.239 nan 8.380 nan 0.000 0.451 210 F N 0.825 120.547 119.950 -0.379 0.000 2.566 210 F HA 0.234 4.761 4.527 0.000 0.000 0.352 210 F C 1.173 176.971 175.800 -0.003 0.000 1.534 210 F CA -1.074 56.789 58.000 -0.229 0.000 1.097 210 F CB -0.191 38.509 39.000 -0.499 0.000 1.488 210 F HN -0.083 nan 8.300 nan 0.000 0.562 211 N N 0.940 119.672 118.700 0.053 0.000 2.289 211 N HA -0.176 4.564 4.740 0.000 0.000 0.184 211 N C 1.107 176.696 175.510 0.133 0.000 1.016 211 N CA 1.306 54.401 53.050 0.075 0.000 0.872 211 N CB 0.094 38.574 38.487 -0.012 0.000 0.973 211 N HN 0.420 nan 8.380 nan 0.000 0.433 212 K N -0.743 119.703 120.400 0.076 0.000 2.486 212 K HA 0.088 4.408 4.320 0.000 0.000 0.194 212 K C -0.193 175.989 176.600 -0.696 0.000 1.033 212 K CA 0.371 56.536 56.287 -0.203 0.000 1.004 212 K CB 0.058 32.356 32.500 -0.337 0.000 0.798 212 K HN 0.107 nan 8.250 nan 0.000 0.495 213 F N 0.264 120.011 119.950 -0.338 0.000 2.509 213 F HA 0.539 5.066 4.527 0.000 0.000 0.334 213 F C 0.059 175.679 175.800 -0.300 0.000 1.060 213 F CA -1.529 56.261 58.000 -0.349 0.000 0.997 213 F CB 1.123 40.067 39.000 -0.094 0.000 1.271 213 F HN -0.288 nan 8.300 nan 0.000 0.488 214 A N 0.616 123.458 122.820 0.036 0.000 2.359 214 A HA 0.782 5.102 4.320 0.000 0.000 0.303 214 A C -1.108 176.494 177.584 0.030 0.000 1.066 214 A CA -0.766 51.355 52.037 0.141 0.000 0.730 214 A CB 0.732 19.840 19.000 0.181 0.000 1.211 214 A HN 0.962 nan 8.150 nan 0.000 0.439 215 A N 3.313 126.171 122.820 0.063 0.000 2.347 215 A HA 0.606 4.926 4.320 0.000 0.000 0.287 215 A C 0.303 177.856 177.584 -0.053 0.000 1.199 215 A CA -0.224 51.842 52.037 0.049 0.000 0.851 215 A CB -0.623 18.497 19.000 0.200 0.000 1.118 215 A HN 1.407 nan 8.150 nan 0.000 0.525 216 I N -0.311 120.109 120.570 -0.251 0.000 3.237 216 I HA 0.891 5.061 4.170 0.000 0.000 0.308 216 I C -0.115 175.855 176.117 -0.246 0.000 1.093 216 I CA -0.867 60.039 61.300 -0.657 0.000 1.001 216 I CB 2.243 39.276 38.000 -1.612 0.000 1.245 216 I HN 0.446 nan 8.210 nan 0.000 0.485 217 S N -0.146 115.458 115.700 -0.159 0.000 2.575 217 S HA 0.437 4.907 4.470 0.000 0.000 0.278 217 S C -0.214 174.482 174.600 0.159 0.000 1.139 217 S CA -0.625 57.533 58.200 -0.069 0.000 0.954 217 S CB 0.918 64.154 63.200 0.060 0.000 1.054 217 S HN 0.731 nan 8.310 nan 0.000 0.483 218 H N 3.336 122.465 119.070 0.099 0.000 2.555 218 H HA 0.266 4.822 4.556 0.000 0.000 0.283 218 H C 1.690 177.103 175.328 0.141 0.000 1.037 218 H CA 0.876 57.071 56.048 0.246 0.000 1.169 218 H CB 0.276 30.121 29.762 0.139 0.000 1.375 218 H HN 1.021 nan 8.280 nan 0.000 0.582 219 G N 0.268 109.027 108.800 -0.067 0.000 2.339 219 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 219 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 219 G C 0.717 175.406 174.900 -0.352 0.000 1.015 219 G CA -0.371 44.508 45.100 -0.368 0.000 0.635 219 G HN 0.167 nan 8.290 nan 0.000 0.499 220 K N 0.355 120.567 120.400 -0.313 0.000 2.386 220 K HA 0.512 4.833 4.320 0.000 0.000 0.249 220 K C 0.677 176.997 176.600 -0.468 0.000 1.055 220 K CA -0.456 55.643 56.287 -0.314 0.000 0.930 220 K CB 0.166 32.515 32.500 -0.251 0.000 1.230 220 K HN 0.270 nan 8.250 nan 0.000 0.507 221 R N 1.786 122.052 120.500 -0.389 0.000 3.863 221 R HA 0.114 4.454 4.340 0.000 0.000 0.304 221 R C -0.153 175.620 176.300 -0.878 0.000 1.485 221 R CA -0.136 55.661 56.100 -0.506 0.000 1.355 221 R CB -0.352 29.854 30.300 -0.156 0.000 1.457 221 R HN 0.642 nan 8.270 nan 0.000 0.669 222 H N -2.297 115.969 119.070 -1.339 0.000 3.037 222 H HA 0.326 4.882 4.556 0.000 0.000 0.355 222 H C -1.473 173.140 175.328 -1.191 0.000 1.263 222 H CA -0.928 54.441 56.048 -1.133 0.000 1.129 222 H CB 1.443 30.979 29.762 -0.378 0.000 1.861 222 H HN 0.053 nan 8.280 nan 0.000 0.546 223 W N 1.272 122.725 121.300 0.255 0.000 2.950 223 W HA 0.488 5.149 4.660 0.000 0.000 0.340 223 W C -0.386 176.194 176.519 0.102 0.000 1.139 223 W CA -0.763 56.651 57.345 0.116 0.000 1.188 223 W CB 2.923 32.520 29.460 0.227 0.000 1.426 223 W HN 0.523 nan 8.180 nan 0.000 0.531 224 R N 1.903 122.485 120.500 0.138 0.000 2.437 224 R HA 0.505 4.846 4.340 0.000 0.000 0.310 224 R C -0.883 175.408 176.300 -0.015 0.000 0.955 224 R CA -0.611 55.520 56.100 0.051 0.000 0.851 224 R CB 1.076 31.363 30.300 -0.022 0.000 1.161 224 R HN 0.521 nan 8.270 nan 0.000 0.446 225 L N 6.162 127.400 121.223 0.025 0.000 2.325 225 L HA 0.297 4.637 4.340 0.000 0.000 0.284 225 L C -0.056 176.951 176.870 0.228 0.000 1.089 225 L CA -0.559 54.295 54.840 0.024 0.000 0.836 225 L CB 1.077 42.999 42.059 -0.229 0.000 1.184 225 L HN 0.433 nan 8.230 nan 0.000 0.444 226 V N 1.609 121.624 119.914 0.168 0.000 2.919 226 V HA 0.515 4.635 4.120 0.000 0.000 0.316 226 V C -0.169 175.957 176.094 0.053 0.000 1.077 226 V CA -1.246 61.140 62.300 0.143 0.000 0.977 226 V CB 2.110 33.830 31.823 -0.173 0.000 1.039 226 V HN 0.317 nan 8.190 nan 0.000 0.441 227 L N 2.957 124.131 121.223 -0.082 0.000 2.456 227 L HA 0.334 4.674 4.340 0.000 0.000 0.272 227 L C 1.828 178.615 176.870 -0.138 0.000 1.189 227 L CA 0.405 55.044 54.840 -0.335 0.000 0.846 227 L CB -0.345 41.569 42.059 -0.241 0.000 1.111 227 L HN 0.778 nan 8.230 nan 0.000 0.475 228 H N 1.184 120.200 119.070 -0.089 0.000 2.390 228 H HA -0.116 4.440 4.556 0.000 0.000 0.298 228 H C 1.592 176.932 175.328 0.020 0.000 1.106 228 H CA 1.629 57.674 56.048 -0.004 0.000 1.297 228 H CB -0.044 29.723 29.762 0.009 0.000 1.375 228 H HN 0.662 nan 8.280 nan 0.000 0.509 229 S N 0.712 116.477 115.700 0.108 0.000 2.954 229 S HA 0.025 4.496 4.470 0.000 0.000 0.234 229 S C 1.039 175.694 174.600 0.090 0.000 0.978 229 S CA 0.143 58.389 58.200 0.077 0.000 1.045 229 S CB 0.191 63.410 63.200 0.032 0.000 0.807 229 S HN 0.299 nan 8.310 nan 0.000 0.508 230 Q N -0.863 119.019 119.800 0.136 0.000 1.985 230 Q HA 0.250 4.590 4.340 0.000 0.000 0.221 230 Q C 1.260 177.444 176.000 0.306 0.000 0.728 230 Q CA -0.195 55.728 55.803 0.200 0.000 0.882 230 Q CB -0.612 28.270 28.738 0.240 0.000 1.203 230 Q HN 0.456 nan 8.270 nan 0.000 0.441 231 L N 1.302 122.675 121.223 0.249 0.000 2.064 231 L HA -0.196 4.144 4.340 0.000 0.000 0.216 231 L C 2.050 179.156 176.870 0.393 0.000 1.077 231 L CA 1.865 56.870 54.840 0.275 0.000 0.766 231 L CB -0.494 41.676 42.059 0.186 0.000 0.890 231 L HN 0.179 nan 8.230 nan 0.000 0.435 232 M N -1.297 118.493 119.600 0.316 0.000 2.084 232 M HA -0.216 4.264 4.480 0.000 0.000 0.259 232 M C 2.392 178.898 176.300 0.345 0.000 1.072 232 M CA 2.073 57.581 55.300 0.348 0.000 1.107 232 M CB -1.345 31.416 32.600 0.269 0.000 1.299 232 M HN 0.293 nan 8.290 nan 0.000 0.413 233 S N -0.108 115.721 115.700 0.214 0.000 2.393 233 S HA -0.242 4.228 4.470 0.000 0.000 0.235 233 S C 1.710 176.374 174.600 0.106 0.000 1.061 233 S CA 1.586 59.836 58.200 0.083 0.000 1.129 233 S CB -0.971 62.205 63.200 -0.040 0.000 1.011 233 S HN 0.472 nan 8.310 nan 0.000 0.436 234 H N 0.866 120.108 119.070 0.288 0.000 2.456 234 H HA 0.050 4.606 4.556 0.000 0.000 0.296 234 H C 2.438 178.143 175.328 0.628 0.000 1.079 234 H CA 1.220 57.515 56.048 0.411 0.000 1.322 234 H CB -0.443 29.515 29.762 0.327 0.000 1.388 234 H HN 0.475 nan 8.280 nan 0.000 0.538 235 A N 1.280 124.536 122.820 0.727 0.000 1.897 235 A HA -0.132 4.188 4.320 0.000 0.000 0.215 235 A C 2.293 180.061 177.584 0.307 0.000 1.181 235 A CA 1.155 53.492 52.037 0.499 0.000 0.620 235 A CB -0.152 19.151 19.000 0.505 0.000 0.821 235 A HN 0.429 nan 8.150 nan 0.000 0.443 236 E N -0.205 120.073 120.200 0.131 0.000 2.047 236 E HA -0.180 4.170 4.350 0.000 0.000 0.191 236 E C 2.300 178.816 176.600 -0.141 0.000 0.987 236 E CA 0.981 57.191 56.400 -0.318 0.000 0.799 236 E CB -0.254 29.238 29.700 -0.347 0.000 0.752 236 E HN 0.512 nan 8.360 nan 0.000 0.449 237 R N 0.574 121.072 120.500 -0.003 0.000 2.094 237 R HA -0.182 4.158 4.340 0.000 0.000 0.239 237 R C 2.487 178.818 176.300 0.053 0.000 1.137 237 R CA 1.259 57.369 56.100 0.016 0.000 0.943 237 R CB -0.538 29.792 30.300 0.050 0.000 0.850 237 R HN 0.104 nan 8.270 nan 0.000 0.433 238 L N 1.530 122.849 121.223 0.159 0.000 2.187 238 L HA -0.193 4.147 4.340 0.000 0.000 0.213 238 L C 1.834 178.730 176.870 0.043 0.000 1.100 238 L CA 1.787 56.723 54.840 0.159 0.000 0.765 238 L CB -0.579 41.635 42.059 0.258 0.000 0.904 238 L HN 0.217 nan 8.230 nan 0.000 0.437 239 D N -0.519 119.877 120.400 -0.006 0.000 2.085 239 D HA -0.192 4.448 4.640 0.000 0.000 0.199 239 D C 2.094 178.362 176.300 -0.053 0.000 0.981 239 D CA 1.032 55.007 54.000 -0.043 0.000 0.834 239 D CB 0.088 40.819 40.800 -0.114 0.000 0.992 239 D HN 0.356 nan 8.370 nan 0.000 0.457 240 R N 0.308 120.760 120.500 -0.081 0.000 2.170 240 R HA -0.170 4.171 4.340 0.000 0.000 0.242 240 R C 2.311 178.595 176.300 -0.027 0.000 1.145 240 R CA 1.281 57.344 56.100 -0.062 0.000 0.984 240 R CB -0.124 30.134 30.300 -0.070 0.000 0.869 240 R HN 0.064 nan 8.270 nan 0.000 0.455 241 K N 0.915 121.309 120.400 -0.009 0.000 2.103 241 K HA -0.037 4.283 4.320 0.000 0.000 0.204 241 K C 1.698 178.306 176.600 0.014 0.000 1.052 241 K CA 0.976 57.270 56.287 0.011 0.000 0.945 241 K CB 0.074 32.596 32.500 0.038 0.000 0.722 241 K HN -0.020 nan 8.250 nan 0.000 0.443 242 I N 1.449 122.024 120.570 0.007 0.000 2.756 242 I HA -0.179 3.991 4.170 0.000 0.000 0.262 242 I C 1.603 177.718 176.117 -0.002 0.000 1.225 242 I CA 1.084 62.386 61.300 0.002 0.000 1.472 242 I CB -0.792 37.198 38.000 -0.017 0.000 1.094 242 I HN 0.160 nan 8.210 nan 0.000 0.454 243 K N 1.164 121.560 120.400 -0.007 0.000 1.984 243 K HA -0.020 4.300 4.320 0.000 0.000 0.209 243 K C 1.208 177.807 176.600 -0.002 0.000 1.046 243 K CA 0.911 57.193 56.287 -0.008 0.000 0.934 243 K CB -0.735 31.755 32.500 -0.017 0.000 0.717 243 K HN 0.405 nan 8.250 nan 0.000 0.438 244 S N 2.837 118.536 115.700 -0.001 0.000 2.962 244 S HA 0.030 4.500 4.470 0.000 0.000 0.320 244 S C 0.195 174.800 174.600 0.008 0.000 1.186 244 S CA -0.123 58.079 58.200 0.003 0.000 1.180 244 S CB -0.152 63.050 63.200 0.002 0.000 1.491 244 S HN 0.223 nan 8.310 nan 0.000 0.556 245 D N 1.451 121.856 120.400 0.007 0.000 2.455 245 D HA 0.053 4.693 4.640 0.000 0.000 0.228 245 D C 0.583 176.888 176.300 0.010 0.000 1.070 245 D CA -0.019 53.987 54.000 0.010 0.000 0.881 245 D CB -0.427 40.379 40.800 0.009 0.000 1.087 245 D HN 0.560 nan 8.370 nan 0.000 0.498 255 D N 4.747 124.947 120.400 -0.333 0.000 2.493 255 D HA 0.099 4.739 4.640 0.000 0.000 0.235 255 D C 0.552 176.652 176.300 -0.332 0.000 1.117 255 D CA -0.016 53.850 54.000 -0.223 0.000 0.930 255 D CB 0.900 41.638 40.800 -0.104 0.000 1.010 255 D HN 0.882 nan 8.370 nan 0.000 0.514 256 D N 2.410 122.614 120.400 -0.327 0.000 2.357 256 D HA -0.120 4.521 4.640 0.000 0.000 0.216 256 D C 1.649 178.041 176.300 0.153 0.000 0.973 256 D CA 1.808 55.762 54.000 -0.077 0.000 0.912 256 D CB 0.013 40.942 40.800 0.215 0.000 0.900 256 D HN 0.703 nan 8.370 nan 0.000 0.501 257 G N 0.546 109.407 108.800 0.101 0.000 2.245 257 G HA2 -0.417 3.543 3.960 0.000 0.000 0.264 257 G HA3 -0.417 3.543 3.960 0.000 0.000 0.264 257 G C 0.612 175.580 174.900 0.113 0.000 0.985 257 G CA 0.618 45.832 45.100 0.190 0.000 0.625 257 G HN 0.548 nan 8.290 nan 0.000 0.536 258 D N -0.672 119.773 120.400 0.076 0.000 2.697 258 D HA -0.159 4.481 4.640 0.000 0.000 0.235 258 D C 0.705 176.971 176.300 -0.057 0.000 1.167 258 D CA 1.212 55.226 54.000 0.023 0.000 0.656 258 D CB -0.723 40.098 40.800 0.036 0.000 1.025 258 D HN 0.447 nan 8.370 nan 0.000 0.419 259 M N 0.196 119.677 119.600 -0.198 0.000 2.180 259 M HA 0.431 4.911 4.480 0.000 0.000 0.358 259 M C 1.813 177.843 176.300 -0.451 0.000 1.233 259 M CA 0.009 55.069 55.300 -0.400 0.000 1.114 259 M CB 0.861 32.895 32.600 -0.942 0.000 1.594 259 M HN 0.155 nan 8.290 nan 0.000 0.467 260 A N 3.734 126.434 122.820 -0.200 0.000 2.042 260 A HA -0.187 4.133 4.320 0.000 0.000 0.222 260 A C 1.457 178.975 177.584 -0.110 0.000 1.167 260 A CA 1.889 53.867 52.037 -0.098 0.000 0.649 260 A CB -0.918 18.094 19.000 0.019 0.000 0.809 260 A HN 0.834 nan 8.150 nan 0.000 0.457 261 F N -1.355 118.515 119.950 -0.133 0.000 2.789 261 F HA 0.411 4.938 4.527 0.000 0.000 0.300 261 F C 0.352 176.057 175.800 -0.158 0.000 1.132 261 F CA -0.765 57.131 58.000 -0.173 0.000 1.404 261 F CB -0.852 38.010 39.000 -0.230 0.000 1.114 261 F HN -0.145 nan 8.300 nan 0.000 0.584 262 V N 3.056 122.620 119.914 -0.583 0.000 2.585 262 V HA -0.108 4.012 4.120 0.000 0.000 0.296 262 V C 0.742 176.844 176.094 0.014 0.000 1.035 262 V CA -0.422 61.715 62.300 -0.271 0.000 1.084 262 V CB -0.216 31.476 31.823 -0.219 0.000 0.953 262 V HN 0.343 nan 8.190 nan 0.000 0.483 263 H N 8.085 127.173 119.070 0.030 0.000 3.217 263 H HA -0.005 4.551 4.556 0.000 0.000 0.272 263 H C -1.743 173.678 175.328 0.153 0.000 0.929 263 H CA -1.303 54.808 56.048 0.106 0.000 1.425 263 H CB 1.037 30.884 29.762 0.141 0.000 1.505 263 H HN 0.425 nan 8.280 nan 0.000 0.542 264 P HA -0.187 nan 4.420 nan 0.000 0.217 264 P C 1.528 178.945 177.300 0.196 0.000 1.162 264 P CA 2.235 65.357 63.100 0.037 0.000 0.901 264 P CB -0.122 31.521 31.700 -0.096 0.000 0.793 265 G N -1.108 107.896 108.800 0.340 0.000 2.476 265 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 265 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 265 G C 1.531 176.619 174.900 0.315 0.000 1.164 265 G CA 0.679 46.002 45.100 0.372 0.000 0.768 265 G HN 0.284 nan 8.290 nan 0.000 0.560 266 W N 1.771 123.239 121.300 0.280 0.000 2.354 266 W HA -0.156 4.504 4.660 0.000 0.000 0.315 266 W C 2.537 179.114 176.519 0.097 0.000 1.206 266 W CA 2.012 59.425 57.345 0.113 0.000 1.290 266 W CB -0.259 29.266 29.460 0.108 0.000 1.152 266 W HN 0.235 nan 8.180 nan 0.000 0.489 267 K N 0.643 121.252 120.400 0.348 0.000 2.049 267 K HA -0.294 4.026 4.320 0.000 0.000 0.219 267 K C 2.112 178.725 176.600 0.021 0.000 1.056 267 K CA 3.815 60.218 56.287 0.193 0.000 0.946 267 K CB -1.119 31.477 32.500 0.160 0.000 0.723 267 K HN 0.271 nan 8.250 nan 0.000 0.453 268 T N -2.151 112.401 114.554 -0.003 0.000 2.851 268 T HA -0.116 4.234 4.350 0.000 0.000 0.262 268 T C 2.353 176.969 174.700 -0.140 0.000 1.043 268 T CA 0.996 63.058 62.100 -0.063 0.000 1.140 268 T CB -1.183 67.655 68.868 -0.050 0.000 0.872 268 T HN 0.430 nan 8.240 nan 0.000 0.446 269 C N 1.489 120.686 119.300 -0.172 0.000 2.401 269 C HA -0.008 4.452 4.460 0.000 0.000 0.276 269 C C 2.491 177.283 174.990 -0.329 0.000 1.233 269 C CA 0.402 59.271 59.018 -0.249 0.000 1.753 269 C CB -1.648 25.932 27.740 -0.267 0.000 2.029 269 C HN 0.565 nan 8.230 nan 0.000 0.478 270 I N 1.466 121.752 120.570 -0.474 0.000 2.830 270 I HA 0.037 4.207 4.170 0.000 0.000 0.263 270 I C 2.602 178.467 176.117 -0.419 0.000 1.230 270 I CA 1.510 62.456 61.300 -0.591 0.000 1.480 270 I CB -1.943 35.487 38.000 -0.949 0.000 1.095 270 I HN 0.566 nan 8.210 nan 0.000 0.455 271 G N 0.209 108.848 108.800 -0.268 0.000 2.396 271 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 271 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 271 G C 1.480 176.296 174.900 -0.140 0.000 1.166 271 G CA 0.033 45.035 45.100 -0.164 0.000 0.793 271 G HN 0.377 nan 8.290 nan 0.000 0.533 272 Q N -0.102 119.612 119.800 -0.144 0.000 2.124 272 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 272 Q C 2.610 178.545 176.000 -0.107 0.000 0.977 272 Q CA 0.756 56.490 55.803 -0.115 0.000 0.850 272 Q CB -0.244 28.419 28.738 -0.124 0.000 0.901 272 Q HN 0.426 nan 8.270 nan 0.000 0.429 273 L N -0.355 120.786 121.223 -0.137 0.000 2.093 273 L HA -0.167 4.173 4.340 0.000 0.000 0.208 273 L C 2.338 179.153 176.870 -0.092 0.000 1.085 273 L CA 0.571 55.350 54.840 -0.102 0.000 0.755 273 L CB -0.307 41.682 42.059 -0.117 0.000 0.904 273 L HN 0.326 nan 8.230 nan 0.000 0.435 274 C N -0.130 119.097 119.300 -0.121 0.000 2.472 274 C HA 0.035 4.495 4.460 0.000 0.000 0.278 274 C C 2.575 177.535 174.990 -0.049 0.000 1.447 274 C CA 0.676 59.643 59.018 -0.084 0.000 1.773 274 C CB -1.361 26.320 27.740 -0.098 0.000 1.793 274 C HN 0.674 nan 8.230 nan 0.000 0.544 275 G N -0.865 107.904 108.800 -0.053 0.000 2.662 275 G HA2 0.403 4.363 3.960 0.000 0.000 0.212 275 G HA3 0.403 4.363 3.960 0.000 0.000 0.212 275 G C 1.204 176.087 174.900 -0.028 0.000 1.141 275 G CA 1.057 46.136 45.100 -0.035 0.000 0.797 275 G HN 0.722 nan 8.290 nan 0.000 0.531 276 G N -1.282 107.499 108.800 -0.032 0.000 2.318 276 G HA2 -0.166 3.794 3.960 0.000 0.000 0.172 276 G HA3 -0.166 3.794 3.960 0.000 0.000 0.172 276 G C 0.305 175.193 174.900 -0.020 0.000 1.002 276 G CA 0.127 45.214 45.100 -0.021 0.000 0.697 276 G HN 0.440 nan 8.290 nan 0.000 0.483 277 T N 2.797 117.332 114.554 -0.031 0.000 2.930 277 T HA 0.461 4.811 4.350 0.000 0.000 0.306 277 T C 1.041 175.734 174.700 -0.013 0.000 1.045 277 T CA 0.887 62.969 62.100 -0.030 0.000 1.134 277 T CB 1.112 69.948 68.868 -0.053 0.000 0.961 277 T HN 0.845 nan 8.240 nan 0.000 0.545 278 T N 1.242 115.797 114.554 0.001 0.000 2.919 278 T HA 0.183 4.533 4.350 0.000 0.000 0.302 278 T C 1.109 175.845 174.700 0.059 0.000 1.031 278 T CA -0.759 61.366 62.100 0.041 0.000 1.127 278 T CB 0.210 69.102 68.868 0.040 0.000 0.952 278 T HN 0.435 nan 8.240 nan 0.000 0.540 279 F N 1.936 121.864 119.950 -0.037 0.000 2.115 279 F HA -0.159 4.368 4.527 0.000 0.000 0.300 279 F C 2.319 178.108 175.800 -0.018 0.000 1.092 279 F CA 2.228 60.206 58.000 -0.036 0.000 1.245 279 F CB -0.349 38.636 39.000 -0.025 0.000 0.995 279 F HN 0.827 nan 8.300 nan 0.000 0.481 280 E N -0.077 120.189 120.200 0.110 0.000 2.219 280 E HA -0.174 4.177 4.350 0.000 0.000 0.198 280 E C 1.738 178.301 176.600 -0.062 0.000 0.998 280 E CA 1.826 58.247 56.400 0.035 0.000 0.818 280 E CB -0.324 29.415 29.700 0.065 0.000 0.741 280 E HN 0.328 nan 8.360 nan 0.000 0.477 281 V N -0.511 119.354 119.914 -0.082 0.000 3.085 281 V HA 0.217 4.337 4.120 0.000 0.000 0.245 281 V C 2.013 178.012 176.094 -0.158 0.000 1.114 281 V CA 1.002 63.245 62.300 -0.095 0.000 1.108 281 V CB 0.172 31.959 31.823 -0.061 0.000 0.798 281 V HN 0.376 nan 8.190 nan 0.000 0.471 282 A N 1.377 124.066 122.820 -0.218 0.000 2.030 282 A HA -0.056 4.264 4.320 0.000 0.000 0.215 282 A C 2.130 179.484 177.584 -0.383 0.000 1.164 282 A CA 1.088 52.967 52.037 -0.263 0.000 0.697 282 A CB -0.306 18.559 19.000 -0.225 0.000 0.827 282 A HN 0.647 nan 8.150 nan 0.000 0.457 283 K N -0.394 119.647 120.400 -0.598 0.000 2.442 283 K HA -0.108 4.212 4.320 0.000 0.000 0.200 283 K C 1.327 177.735 176.600 -0.320 0.000 1.045 283 K CA 1.878 57.767 56.287 -0.663 0.000 0.937 283 K CB -0.646 31.279 32.500 -0.958 0.000 0.757 283 K HN 0.230 nan 8.250 nan 0.000 0.474 284 T N 1.125 115.485 114.554 -0.323 0.000 2.809 284 T HA -0.096 4.254 4.350 0.000 0.000 0.260 284 T C 1.854 176.094 174.700 -0.767 0.000 1.039 284 T CA 1.493 63.308 62.100 -0.475 0.000 1.141 284 T CB -0.236 68.488 68.868 -0.241 0.000 0.869 284 T HN 0.562 nan 8.240 nan 0.000 0.437 285 S N 1.767 117.212 115.700 -0.425 0.000 2.584 285 S HA 0.072 4.542 4.470 0.000 0.000 0.240 285 S C 1.865 176.311 174.600 -0.257 0.000 0.975 285 S CA 0.420 58.429 58.200 -0.318 0.000 0.949 285 S CB -0.791 62.294 63.200 -0.191 0.000 0.761 285 S HN 0.368 nan 8.310 nan 0.000 0.536 286 L N -0.048 120.993 121.223 -0.303 0.000 2.109 286 L HA -0.032 4.308 4.340 0.000 0.000 0.207 286 L C 2.248 179.164 176.870 0.077 0.000 1.086 286 L CA 1.314 56.126 54.840 -0.046 0.000 0.760 286 L CB -0.356 41.724 42.059 0.035 0.000 0.910 286 L HN 0.644 nan 8.230 nan 0.000 0.437 287 Y N -3.937 116.409 120.300 0.077 0.000 2.500 287 Y HA 0.261 4.811 4.550 0.000 0.000 0.246 287 Y C 2.000 177.920 175.900 0.033 0.000 1.146 287 Y CA 0.053 58.193 58.100 0.066 0.000 1.230 287 Y CB -0.733 37.742 38.460 0.024 0.000 1.214 287 Y HN 0.042 nan 8.280 nan 0.000 0.526 288 S N -0.171 115.345 115.700 -0.308 0.000 2.535 288 S HA 0.354 4.824 4.470 0.000 0.000 0.214 288 S C 0.221 174.777 174.600 -0.075 0.000 0.980 288 S CA -0.295 57.819 58.200 -0.143 0.000 0.907 288 S CB -0.287 62.758 63.200 -0.259 0.000 0.790 288 S HN 0.308 nan 8.310 nan 0.000 0.510 289 I N 2.362 122.896 120.570 -0.060 0.000 2.359 289 I HA 0.357 4.527 4.170 0.000 0.000 0.294 289 I C -0.270 175.821 176.117 -0.043 0.000 0.987 289 I CA -0.818 60.456 61.300 -0.043 0.000 1.225 289 I CB 1.751 39.729 38.000 -0.037 0.000 1.366 289 I HN 0.041 nan 8.210 nan 0.000 0.466 290 K N 6.136 126.509 120.400 -0.045 0.000 2.098 290 K HA 0.504 4.824 4.320 0.000 0.000 0.261 290 K C -2.423 174.134 176.600 -0.070 0.000 0.987 290 K CA -1.472 54.783 56.287 -0.053 0.000 0.916 290 K CB 0.293 32.773 32.500 -0.034 0.000 1.039 290 K HN 0.252 nan 8.250 nan 0.000 0.455 291 P HA 0.010 nan 4.420 nan 0.000 0.275 291 P C -0.570 176.701 177.300 -0.047 0.000 1.266 291 P CA -0.603 62.450 63.100 -0.078 0.000 0.793 291 P CB 0.574 32.229 31.700 -0.075 0.000 1.074 292 S N -0.112 115.565 115.700 -0.039 0.000 2.596 292 S HA 0.117 4.587 4.470 0.000 0.000 0.260 292 S C 0.843 175.431 174.600 -0.022 0.000 1.336 292 S CA -0.094 58.090 58.200 -0.026 0.000 0.993 292 S CB 0.411 63.600 63.200 -0.019 0.000 0.923 292 S HN 0.310 nan 8.310 nan 0.000 0.567 293 K N -0.025 120.365 120.400 -0.016 0.000 2.314 293 K HA 0.024 4.345 4.320 0.000 0.000 0.198 293 K C 1.993 178.587 176.600 -0.011 0.000 1.045 293 K CA 0.827 57.106 56.287 -0.014 0.000 0.988 293 K CB -0.428 32.065 32.500 -0.012 0.000 0.783 293 K HN 0.661 nan 8.250 nan 0.000 0.484 294 T N 1.073 115.622 114.554 -0.009 0.000 2.833 294 T HA -0.092 4.258 4.350 0.000 0.000 0.269 294 T C 1.912 176.609 174.700 -0.005 0.000 1.054 294 T CA 0.981 63.079 62.100 -0.004 0.000 1.135 294 T CB -0.012 68.856 68.868 -0.000 0.000 0.869 294 T HN -0.051 nan 8.240 nan 0.000 0.466 295 V N 0.982 120.891 119.914 -0.009 0.000 2.407 295 V HA -0.051 4.069 4.120 0.000 0.000 0.245 295 V C 2.560 178.645 176.094 -0.015 0.000 1.041 295 V CA 1.300 63.593 62.300 -0.011 0.000 1.040 295 V CB -0.430 31.383 31.823 -0.017 0.000 0.671 295 V HN 0.332 nan 8.190 nan 0.000 0.455 296 R N -0.058 120.432 120.500 -0.015 0.000 2.080 296 R HA -0.157 4.183 4.340 0.000 0.000 0.236 296 R C 2.441 178.732 176.300 -0.014 0.000 1.137 296 R CA 2.070 58.162 56.100 -0.013 0.000 0.943 296 R CB -0.877 29.416 30.300 -0.013 0.000 0.846 296 R HN 0.433 nan 8.270 nan 0.000 0.431 297 T N 0.823 115.369 114.554 -0.014 0.000 2.720 297 T HA -0.189 4.161 4.350 0.000 0.000 0.268 297 T C 1.879 176.566 174.700 -0.021 0.000 1.037 297 T CA 1.547 63.638 62.100 -0.016 0.000 1.144 297 T CB -0.260 68.601 68.868 -0.012 0.000 0.864 297 T HN 0.428 nan 8.240 nan 0.000 0.444 298 A N 1.421 124.231 122.820 -0.017 0.000 1.930 298 A HA -0.104 4.216 4.320 0.000 0.000 0.217 298 A C 2.612 180.173 177.584 -0.037 0.000 1.175 298 A CA 2.159 54.185 52.037 -0.019 0.000 0.627 298 A CB -1.054 17.943 19.000 -0.005 0.000 0.815 298 A HN 0.644 nan 8.150 nan 0.000 0.443 299 T N -2.219 112.314 114.554 -0.035 0.000 2.942 299 T HA -0.091 4.259 4.350 0.000 0.000 0.265 299 T C 1.602 176.257 174.700 -0.075 0.000 1.062 299 T CA 1.188 63.262 62.100 -0.045 0.000 1.139 299 T CB -0.495 68.372 68.868 -0.002 0.000 0.883 299 T HN 0.394 nan 8.240 nan 0.000 0.468 300 N N 1.660 120.329 118.700 -0.051 0.000 2.188 300 N HA -0.049 4.691 4.740 0.000 0.000 0.184 300 N C 1.813 177.266 175.510 -0.094 0.000 1.018 300 N CA 1.244 54.259 53.050 -0.058 0.000 0.858 300 N CB -0.330 38.138 38.487 -0.032 0.000 0.989 300 N HN 0.416 nan 8.380 nan 0.000 0.426 301 K N 1.651 122.001 120.400 -0.083 0.000 2.097 301 K HA 0.052 4.372 4.320 0.000 0.000 0.206 301 K C 1.893 178.413 176.600 -0.133 0.000 1.049 301 K CA 0.748 56.985 56.287 -0.083 0.000 0.933 301 K CB -0.319 32.150 32.500 -0.052 0.000 0.717 301 K HN 0.147 nan 8.250 nan 0.000 0.442 302 I N 0.430 120.883 120.570 -0.195 0.000 2.202 302 I HA -0.236 3.934 4.170 0.000 0.000 0.242 302 I C 2.494 178.335 176.117 -0.460 0.000 1.091 302 I CA 1.532 62.648 61.300 -0.308 0.000 1.368 302 I CB -0.348 37.410 38.000 -0.403 0.000 1.058 302 I HN 0.404 nan 8.210 nan 0.000 0.410 303 E N 0.525 120.400 120.200 -0.541 0.000 2.058 303 E HA -0.273 4.077 4.350 0.000 0.000 0.194 303 E C 2.292 178.759 176.600 -0.221 0.000 0.997 303 E CA 1.816 57.938 56.400 -0.464 0.000 0.801 303 E CB 0.001 29.567 29.700 -0.223 0.000 0.746 303 E HN 0.312 nan 8.360 nan 0.000 0.450 304 S N 0.467 116.075 115.700 -0.153 0.000 2.351 304 S HA -0.190 4.281 4.470 0.000 0.000 0.220 304 S C 1.604 176.153 174.600 -0.085 0.000 1.035 304 S CA 1.764 59.909 58.200 -0.091 0.000 1.031 304 S CB -0.435 62.724 63.200 -0.068 0.000 0.928 304 S HN 0.309 nan 8.310 nan 0.000 0.433 305 D N 0.771 121.115 120.400 -0.094 0.000 2.221 305 D HA -0.080 4.560 4.640 0.000 0.000 0.204 305 D C 1.767 178.026 176.300 -0.068 0.000 0.982 305 D CA 0.647 54.606 54.000 -0.068 0.000 0.857 305 D CB -0.335 40.428 40.800 -0.062 0.000 0.934 305 D HN 0.312 nan 8.370 nan 0.000 0.475 306 L N 0.548 121.706 121.223 -0.107 0.000 2.179 306 L HA 0.036 4.376 4.340 0.000 0.000 0.208 306 L C 2.088 178.930 176.870 -0.047 0.000 1.096 306 L CA 0.871 55.660 54.840 -0.084 0.000 0.779 306 L CB -0.218 41.753 42.059 -0.146 0.000 0.922 306 L HN -0.041 nan 8.230 nan 0.000 0.443 307 I N -1.166 119.373 120.570 -0.051 0.000 2.439 307 I HA -0.132 4.038 4.170 0.000 0.000 0.251 307 I C 0.538 176.643 176.117 -0.020 0.000 1.139 307 I CA 0.906 62.189 61.300 -0.027 0.000 1.438 307 I CB -0.186 37.798 38.000 -0.027 0.000 1.085 307 I HN 0.371 nan 8.210 nan 0.000 0.427 308 S N 0.367 116.053 115.700 -0.024 0.000 2.653 308 S HA 0.740 5.210 4.470 0.000 0.000 0.272 308 S C -0.630 173.961 174.600 -0.015 0.000 1.221 308 S CA -0.686 57.504 58.200 -0.016 0.000 1.149 308 S CB 1.623 64.814 63.200 -0.016 0.000 1.029 308 S HN 0.152 nan 8.310 nan 0.000 0.481 309 M N 0.000 119.594 119.600 -0.009 0.000 2.572 309 M HA 0.000 4.480 4.480 0.000 0.000 0.227 309 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 309 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411