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 1go2_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGEPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.285 176.300 -0.025 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 10 V N 5.181 125.084 119.914 -0.018 0.000 2.439 10 V HA 0.261 4.382 4.120 0.002 0.000 0.271 10 V C -1.905 174.183 176.094 -0.011 0.000 1.040 10 V CA -0.816 61.475 62.300 -0.015 0.000 1.002 10 V CB 0.515 32.336 31.823 -0.002 0.000 1.000 10 V HN 0.046 nan 8.190 nan 0.000 0.477 11 P HA 0.275 nan 4.420 nan 0.000 0.267 11 P C -0.917 176.390 177.300 0.012 0.000 1.205 11 P CA 0.116 63.214 63.100 -0.003 0.000 0.765 11 P CB 1.116 32.816 31.700 0.001 0.000 0.828 12 V N -0.533 119.383 119.914 0.004 0.000 2.851 12 V HA 0.434 4.555 4.120 0.002 0.000 0.307 12 V C -0.078 176.015 176.094 -0.001 0.000 1.129 12 V CA -1.122 61.184 62.300 0.009 0.000 0.932 12 V CB 1.531 33.358 31.823 0.007 0.000 1.024 12 V HN 0.576 nan 8.190 nan 0.000 0.426 13 N N 1.750 120.456 118.700 0.009 0.000 2.725 13 N HA -0.178 4.563 4.740 0.002 0.000 0.251 13 N C 0.612 176.099 175.510 -0.038 0.000 1.031 13 N CA 1.012 54.064 53.050 0.003 0.000 0.720 13 N CB -0.833 37.651 38.487 -0.004 0.000 0.930 13 N HN 0.858 nan 8.380 nan 0.000 0.543 14 L N -1.703 119.492 121.223 -0.046 0.000 2.201 14 L HA -0.062 4.279 4.340 0.002 0.000 0.212 14 L C 0.270 176.863 176.870 -0.462 0.000 1.105 14 L CA 1.297 56.019 54.840 -0.196 0.000 0.775 14 L CB -0.102 41.883 42.059 -0.124 0.000 0.913 14 L HN 0.229 nan 8.230 nan 0.000 0.440 15 Y N -1.121 119.187 120.300 0.013 0.000 2.477 15 Y HA 0.541 5.092 4.550 0.002 0.000 0.347 15 Y C -0.043 175.869 175.900 0.020 0.000 0.981 15 Y CA -1.027 57.094 58.100 0.034 0.000 1.033 15 Y CB 1.443 39.949 38.460 0.077 0.000 1.245 15 Y HN -0.177 nan 8.280 nan 0.000 0.455 16 R N 2.713 123.303 120.500 0.150 0.000 2.854 16 R HA 0.383 4.724 4.340 0.002 0.000 0.271 16 R C -2.106 174.245 176.300 0.084 0.000 0.996 16 R CA -2.101 54.049 56.100 0.083 0.000 0.961 16 R CB 1.515 31.838 30.300 0.038 0.000 1.182 16 R HN 0.307 nan 8.270 nan 0.000 0.479 17 P HA -0.166 nan 4.420 nan 0.000 0.225 17 P C 0.280 177.598 177.300 0.030 0.000 1.148 17 P CA 1.227 64.348 63.100 0.035 0.000 0.779 17 P CB 0.101 31.811 31.700 0.017 0.000 0.780 18 N N 0.759 119.478 118.700 0.032 0.000 2.409 18 N HA -0.034 4.707 4.740 0.002 0.000 0.179 18 N C 0.529 176.061 175.510 0.038 0.000 1.032 18 N CA 0.720 53.785 53.050 0.026 0.000 0.898 18 N CB -0.039 38.459 38.487 0.020 0.000 0.971 18 N HN -0.015 nan 8.380 nan 0.000 0.441 19 A N 1.240 124.099 122.820 0.066 0.000 3.422 19 A HA 0.370 4.691 4.320 0.002 0.000 0.271 19 A C -2.727 174.964 177.584 0.178 0.000 1.104 19 A CA -0.996 51.099 52.037 0.096 0.000 0.899 19 A CB 0.752 19.808 19.000 0.092 0.000 1.309 19 A HN 0.121 nan 8.150 nan 0.000 0.580 20 P HA 0.300 nan 4.420 nan 0.000 0.274 20 P C -0.323 176.997 177.300 0.034 0.000 1.246 20 P CA -0.293 62.878 63.100 0.118 0.000 0.795 20 P CB 0.617 32.327 31.700 0.017 0.000 1.006 21 F N 2.097 121.815 119.950 -0.387 0.000 2.456 21 F HA 0.209 4.737 4.527 0.002 0.000 0.358 21 F C 0.183 175.785 175.800 -0.331 0.000 1.095 21 F CA -0.619 56.956 58.000 -0.709 0.000 1.216 21 F CB 0.061 38.260 39.000 -1.336 0.000 1.125 21 F HN 0.054 nan 8.300 nan 0.000 0.549 22 I N 6.791 126.663 120.570 -1.164 0.000 2.282 22 I HA 0.257 4.428 4.170 0.002 0.000 0.290 22 I C 0.740 176.197 176.117 -1.100 0.000 1.090 22 I CA -0.191 60.618 61.300 -0.818 0.000 1.231 22 I CB -0.236 37.495 38.000 -0.449 0.000 1.434 22 I HN 0.666 nan 8.210 nan 0.000 0.487 23 G N 5.669 114.059 108.800 -0.682 0.000 2.488 23 G HA2 0.489 4.450 3.960 0.002 0.000 0.318 23 G HA3 0.489 4.450 3.960 0.002 0.000 0.318 23 G C -0.437 174.444 174.900 -0.032 0.000 1.188 23 G CA -0.588 44.371 45.100 -0.235 0.000 0.944 23 G HN 0.448 nan 8.290 nan 0.000 0.495 24 K N -0.074 120.376 120.400 0.084 0.000 2.221 24 K HA 0.422 4.743 4.320 0.002 0.000 0.258 24 K C -0.422 176.252 176.600 0.124 0.000 0.944 24 K CA -0.624 55.712 56.287 0.082 0.000 0.823 24 K CB 2.243 34.765 32.500 0.037 0.000 1.113 24 K HN 0.228 nan 8.250 nan 0.000 0.431 25 V N 5.703 125.652 119.914 0.057 0.000 2.485 25 V HA -0.033 4.088 4.120 0.002 0.000 0.287 25 V C 1.446 177.471 176.094 -0.115 0.000 1.022 25 V CA 0.558 62.780 62.300 -0.130 0.000 1.067 25 V CB 0.257 31.969 31.823 -0.186 0.000 0.967 25 V HN 0.772 nan 8.190 nan 0.000 0.479 26 I N 3.178 123.658 120.570 -0.150 0.000 2.429 26 I HA 0.038 4.209 4.170 0.002 0.000 0.247 26 I C 0.987 177.039 176.117 -0.108 0.000 1.099 26 I CA 0.918 62.165 61.300 -0.089 0.000 1.422 26 I CB 0.285 38.255 38.000 -0.051 0.000 1.112 26 I HN 0.791 nan 8.210 nan 0.000 0.430 27 S N -0.370 115.229 115.700 -0.168 0.000 2.579 27 S HA 0.406 4.877 4.470 0.002 0.000 0.272 27 S C -0.810 173.669 174.600 -0.201 0.000 1.141 27 S CA -0.853 57.265 58.200 -0.137 0.000 0.843 27 S CB 2.169 65.329 63.200 -0.066 0.000 1.122 27 S HN 0.265 nan 8.310 nan 0.000 0.468 28 N N 0.593 119.201 118.700 -0.153 0.000 2.558 28 N HA 0.295 5.036 4.740 0.002 0.000 0.285 28 N C -1.825 173.623 175.510 -0.103 0.000 1.112 28 N CA -0.226 52.724 53.050 -0.167 0.000 0.857 28 N CB 0.925 39.295 38.487 -0.196 0.000 1.376 28 N HN 0.591 nan 8.380 nan 0.000 0.526 29 E N 2.989 123.155 120.200 -0.057 0.000 2.266 29 E HA 0.421 4.772 4.350 0.002 0.000 0.268 29 E C -2.647 173.935 176.600 -0.029 0.000 0.879 29 E CA -1.754 54.629 56.400 -0.029 0.000 0.762 29 E CB 2.510 32.217 29.700 0.011 0.000 1.199 29 E HN 0.462 nan 8.360 nan 0.000 0.422 30 P HA 0.213 nan 4.420 nan 0.000 0.275 30 P C 0.263 177.526 177.300 -0.063 0.000 1.227 30 P CA -0.132 62.933 63.100 -0.058 0.000 0.781 30 P CB 1.187 32.850 31.700 -0.061 0.000 0.906 31 L N 1.684 122.857 121.223 -0.083 0.000 2.642 31 L HA 0.159 4.500 4.340 0.002 0.000 0.233 31 L C 0.655 177.461 176.870 -0.108 0.000 1.077 31 L CA 0.085 54.840 54.840 -0.142 0.000 0.879 31 L CB 0.349 42.258 42.059 -0.248 0.000 1.151 31 L HN 0.091 nan 8.230 nan 0.000 0.495 32 V N 1.928 121.800 119.914 -0.070 0.000 2.432 32 V HA 0.136 4.257 4.120 0.002 0.000 0.271 32 V C 0.441 176.509 176.094 -0.044 0.000 1.046 32 V CA -0.551 61.719 62.300 -0.051 0.000 0.945 32 V CB 0.812 32.616 31.823 -0.031 0.000 0.992 32 V HN 0.146 nan 8.190 nan 0.000 0.471 33 K N 3.437 123.812 120.400 -0.042 0.000 2.120 33 K HA 0.259 4.580 4.320 0.002 0.000 0.245 33 K C 0.437 177.020 176.600 -0.028 0.000 1.024 33 K CA -0.531 55.736 56.287 -0.033 0.000 0.906 33 K CB 0.952 33.433 32.500 -0.031 0.000 1.051 33 K HN 0.886 nan 8.250 nan 0.000 0.491 34 E N -0.215 119.971 120.200 -0.023 0.000 2.465 34 E HA 0.057 4.408 4.350 0.002 0.000 0.260 34 E C 0.559 177.148 176.600 -0.018 0.000 0.980 34 E CA 0.326 56.716 56.400 -0.018 0.000 0.927 34 E CB -0.033 29.658 29.700 -0.015 0.000 0.934 34 E HN 0.800 nan 8.360 nan 0.000 0.459 35 G N 2.224 111.015 108.800 -0.015 0.000 2.176 35 G HA2 -0.224 3.737 3.960 0.002 0.000 0.232 35 G HA3 -0.224 3.737 3.960 0.002 0.000 0.232 35 G C 0.451 175.340 174.900 -0.019 0.000 0.986 35 G CA -0.273 44.818 45.100 -0.016 0.000 0.643 35 G HN 0.957 nan 8.290 nan 0.000 0.522 36 G N -0.497 108.291 108.800 -0.021 0.000 2.504 36 G HA2 0.612 4.573 3.960 0.002 0.000 0.288 36 G HA3 0.612 4.573 3.960 0.002 0.000 0.288 36 G C 0.098 174.993 174.900 -0.008 0.000 1.182 36 G CA -0.793 44.293 45.100 -0.023 0.000 0.894 36 G HN 0.588 nan 8.290 nan 0.000 0.521 37 I N 1.525 122.092 120.570 -0.005 0.000 2.371 37 I HA 0.458 4.630 4.170 0.002 0.000 0.290 37 I C 1.080 177.212 176.117 0.024 0.000 1.028 37 I CA 0.684 61.992 61.300 0.013 0.000 1.345 37 I CB 0.550 38.560 38.000 0.017 0.000 1.407 37 I HN 0.973 nan 8.210 nan 0.000 0.501 38 G N 6.429 115.252 108.800 0.039 0.000 2.725 38 G HA2 -0.197 3.764 3.960 0.002 0.000 0.220 38 G HA3 -0.197 3.764 3.960 0.002 0.000 0.220 38 G C -0.850 174.076 174.900 0.042 0.000 1.357 38 G CA -0.837 44.297 45.100 0.056 0.000 0.866 38 G HN 0.567 nan 8.290 nan 0.000 0.548 39 I N -0.030 120.573 120.570 0.054 0.000 2.447 39 I HA 0.513 4.684 4.170 0.002 0.000 0.287 39 I C -0.119 176.014 176.117 0.026 0.000 1.023 39 I CA -0.930 60.385 61.300 0.024 0.000 1.083 39 I CB 2.039 40.052 38.000 0.022 0.000 1.245 39 I HN 0.422 nan 8.210 nan 0.000 0.434 40 V N 5.963 125.877 119.914 0.001 0.000 2.483 40 V HA 0.430 4.551 4.120 0.002 0.000 0.297 40 V C -0.489 175.587 176.094 -0.029 0.000 1.027 40 V CA -0.711 61.591 62.300 0.005 0.000 0.855 40 V CB 1.692 33.526 31.823 0.018 0.000 0.995 40 V HN 0.571 nan 8.190 nan 0.000 0.424 41 Q N 1.931 121.709 119.800 -0.036 0.000 2.309 41 Q HA 0.445 4.786 4.340 0.002 0.000 0.264 41 Q C -0.857 175.134 176.000 -0.016 0.000 1.008 41 Q CA -0.784 54.988 55.803 -0.052 0.000 0.853 41 Q CB 2.515 31.188 28.738 -0.108 0.000 1.314 41 Q HN 0.815 nan 8.270 nan 0.000 0.448 42 H N 1.865 120.888 119.070 -0.078 0.000 2.723 42 H HA 0.429 4.986 4.556 0.002 0.000 0.294 42 H C -0.797 174.462 175.328 -0.116 0.000 1.079 42 H CA -0.029 55.995 56.048 -0.041 0.000 1.411 42 H CB 0.069 29.848 29.762 0.029 0.000 1.439 42 H HN 0.419 nan 8.280 nan 0.000 0.474 43 I N 5.139 125.446 120.570 -0.439 0.000 2.389 43 I HA 0.255 4.426 4.170 0.002 0.000 0.288 43 I C -0.322 175.388 176.117 -0.679 0.000 0.999 43 I CA -0.723 60.266 61.300 -0.518 0.000 1.129 43 I CB 1.520 39.201 38.000 -0.532 0.000 1.288 43 I HN 0.436 nan 8.210 nan 0.000 0.444 44 K N 6.130 126.172 120.400 -0.596 0.000 2.182 44 K HA 0.657 4.978 4.320 0.002 0.000 0.262 44 K C -1.551 174.711 176.600 -0.563 0.000 0.957 44 K CA -0.399 55.636 56.287 -0.420 0.000 0.842 44 K CB 1.134 33.550 32.500 -0.139 0.000 1.099 44 K HN 0.327 nan 8.250 nan 0.000 0.438 45 F N 1.406 121.325 119.950 -0.053 0.000 2.508 45 F HA 0.228 4.756 4.527 0.002 0.000 0.325 45 F C 0.186 176.004 175.800 0.030 0.000 1.090 45 F CA -0.968 57.020 58.000 -0.020 0.000 0.945 45 F CB 1.475 40.460 39.000 -0.026 0.000 1.156 45 F HN 0.457 nan 8.300 nan 0.000 0.463 46 D N 2.387 122.930 120.400 0.238 0.000 2.277 46 D HA 0.262 4.903 4.640 0.002 0.000 0.249 46 D C 0.300 176.768 176.300 0.280 0.000 1.134 46 D CA 0.172 54.288 54.000 0.194 0.000 0.863 46 D CB 1.090 41.974 40.800 0.140 0.000 1.143 46 D HN 0.533 nan 8.370 nan 0.000 0.458 47 L N 2.548 123.890 121.223 0.198 0.000 2.640 47 L HA 0.088 4.429 4.340 0.002 0.000 0.230 47 L C 1.011 177.910 176.870 0.049 0.000 1.123 47 L CA -0.052 54.839 54.840 0.086 0.000 0.900 47 L CB -0.021 42.017 42.059 -0.035 0.000 1.146 47 L HN 0.428 nan 8.230 nan 0.000 0.484 48 T N -2.078 112.561 114.554 0.141 0.000 2.926 48 T HA 0.382 4.733 4.350 0.002 0.000 0.307 48 T C 1.291 176.112 174.700 0.201 0.000 1.059 48 T CA 0.420 62.592 62.100 0.120 0.000 1.122 48 T CB 1.570 70.498 68.868 0.099 0.000 0.972 48 T HN 0.409 nan 8.240 nan 0.000 0.545 49 G N 1.296 110.188 108.800 0.153 0.000 2.234 49 G HA2 0.023 3.984 3.960 0.002 0.000 0.235 49 G HA3 0.023 3.984 3.960 0.002 0.000 0.235 49 G C 0.373 175.428 174.900 0.258 0.000 0.997 49 G CA 0.021 45.242 45.100 0.202 0.000 0.623 49 G HN 1.408 nan 8.290 nan 0.000 0.514 50 G N -0.327 108.560 108.800 0.146 0.000 3.140 50 G HA2 0.590 4.552 3.960 0.002 0.000 0.271 50 G HA3 0.590 4.552 3.960 0.002 0.000 0.271 50 G C 0.052 174.911 174.900 -0.070 0.000 1.370 50 G CA 0.421 45.533 45.100 0.020 0.000 1.014 50 G HN 0.910 nan 8.290 nan 0.000 0.541 51 N N -0.031 118.689 118.700 0.035 0.000 2.416 51 N HA 0.085 4.826 4.740 0.002 0.000 0.267 51 N C -0.203 175.329 175.510 0.037 0.000 1.294 51 N CA -0.496 52.562 53.050 0.012 0.000 0.891 51 N CB 0.536 39.027 38.487 0.007 0.000 1.238 51 N HN 0.282 nan 8.380 nan 0.000 0.508 52 L N 1.288 122.511 121.223 -0.001 0.000 2.456 52 L HA 0.270 4.612 4.340 0.002 0.000 0.277 52 L C -0.297 176.617 176.870 0.074 0.000 1.124 52 L CA 0.659 55.533 54.840 0.057 0.000 0.880 52 L CB -0.194 41.796 42.059 -0.115 0.000 1.192 52 L HN 0.197 nan 8.230 nan 0.000 0.463 53 K N 5.555 126.010 120.400 0.091 0.000 2.281 53 K HA 0.649 4.970 4.320 0.002 0.000 0.242 53 K C -1.422 175.266 176.600 0.148 0.000 0.971 53 K CA -0.563 55.758 56.287 0.058 0.000 0.834 53 K CB 2.418 34.893 32.500 -0.042 0.000 1.181 53 K HN 0.485 nan 8.250 nan 0.000 0.435 54 Y N -1.095 119.165 120.300 -0.067 0.000 2.689 54 Y HA 0.601 5.152 4.550 0.002 0.000 0.333 54 Y C -1.074 174.769 175.900 -0.096 0.000 1.208 54 Y CA -1.499 56.560 58.100 -0.069 0.000 1.055 54 Y CB 0.649 39.073 38.460 -0.061 0.000 1.304 54 Y HN 0.549 nan 8.280 nan 0.000 0.455 55 I N -1.420 119.148 120.570 -0.003 0.000 3.294 55 I HA 0.764 4.935 4.170 0.002 0.000 0.311 55 I C -0.969 175.159 176.117 0.018 0.000 1.111 55 I CA -1.574 59.664 61.300 -0.102 0.000 0.976 55 I CB 2.067 39.998 38.000 -0.116 0.000 1.260 55 I HN 0.557 nan 8.210 nan 0.000 0.474 56 E N 1.223 121.395 120.200 -0.046 0.000 2.384 56 E HA 0.450 4.801 4.350 0.002 0.000 0.266 56 E C 0.698 177.327 176.600 0.049 0.000 1.012 56 E CA 1.170 57.556 56.400 -0.023 0.000 0.901 56 E CB 0.648 30.331 29.700 -0.028 0.000 0.967 56 E HN 0.978 nan 8.360 nan 0.000 0.435 57 G N 2.160 110.942 108.800 -0.030 0.000 2.194 57 G HA2 -0.284 3.677 3.960 0.002 0.000 0.236 57 G HA3 -0.284 3.677 3.960 0.002 0.000 0.236 57 G C 0.245 175.165 174.900 0.033 0.000 0.987 57 G CA -0.095 45.027 45.100 0.038 0.000 0.635 57 G HN 0.445 nan 8.290 nan 0.000 0.520 58 Q N 0.167 119.981 119.800 0.025 0.000 2.237 58 Q HA 0.698 5.039 4.340 0.002 0.000 0.219 58 Q C -0.101 175.886 176.000 -0.021 0.000 0.999 58 Q CA 0.038 55.855 55.803 0.024 0.000 0.959 58 Q CB 1.243 30.012 28.738 0.053 0.000 1.173 58 Q HN 0.287 nan 8.270 nan 0.000 0.527 59 S N 0.071 115.754 115.700 -0.028 0.000 2.638 59 S HA 0.715 5.186 4.470 0.002 0.000 0.302 59 S C -0.552 174.006 174.600 -0.070 0.000 1.096 59 S CA -0.767 57.398 58.200 -0.058 0.000 0.953 59 S CB 1.054 64.217 63.200 -0.062 0.000 1.107 59 S HN 0.530 nan 8.310 nan 0.000 0.503 60 I N -1.474 119.049 120.570 -0.079 0.000 2.892 60 I HA 0.923 5.094 4.170 0.002 0.000 0.306 60 I C 0.102 176.196 176.117 -0.037 0.000 1.078 60 I CA -1.222 60.033 61.300 -0.074 0.000 1.032 60 I CB 1.669 39.585 38.000 -0.139 0.000 1.229 60 I HN 0.664 nan 8.210 nan 0.000 0.435 61 G N 4.054 112.837 108.800 -0.030 0.000 2.389 61 G HA2 0.642 4.603 3.960 0.002 0.000 0.317 61 G HA3 0.642 4.603 3.960 0.002 0.000 0.317 61 G C -0.679 174.226 174.900 0.009 0.000 1.137 61 G CA -0.508 44.589 45.100 -0.006 0.000 0.870 61 G HN 0.421 nan 8.290 nan 0.000 0.496 62 I N 1.913 122.535 120.570 0.086 0.000 2.436 62 I HA 0.324 4.495 4.170 0.002 0.000 0.289 62 I C -0.194 175.972 176.117 0.082 0.000 1.010 62 I CA -0.871 60.473 61.300 0.075 0.000 1.098 62 I CB 1.717 39.806 38.000 0.148 0.000 1.266 62 I HN 0.318 nan 8.210 nan 0.000 0.434 63 I N 8.364 128.951 120.570 0.029 0.000 2.291 63 I HA 0.236 4.407 4.170 0.002 0.000 0.290 63 I C -1.976 174.101 176.117 -0.066 0.000 1.050 63 I CA -1.630 59.666 61.300 -0.008 0.000 1.245 63 I CB 1.128 39.111 38.000 -0.028 0.000 1.405 63 I HN 0.263 nan 8.210 nan 0.000 0.478 64 P HA 0.238 nan 4.420 nan 0.000 0.274 64 P C -2.556 174.513 177.300 -0.385 0.000 1.231 64 P CA -1.364 61.486 63.100 -0.416 0.000 0.790 64 P CB 0.011 31.568 31.700 -0.239 0.000 0.951 65 P HA 0.271 nan 4.420 nan 0.000 0.274 65 P C 0.420 177.604 177.300 -0.193 0.000 1.246 65 P CA 0.690 63.613 63.100 -0.296 0.000 0.795 65 P CB 0.153 31.681 31.700 -0.285 0.000 1.006 66 G N -0.803 107.927 108.800 -0.117 0.000 2.631 66 G HA2 0.095 4.056 3.960 0.002 0.000 0.504 66 G HA3 0.095 4.056 3.960 0.002 0.000 0.504 66 G C -0.722 174.144 174.900 -0.056 0.000 1.306 66 G CA -0.320 44.735 45.100 -0.076 0.000 0.897 66 G HN 0.729 nan 8.290 nan 0.000 0.520 67 V N -1.866 118.026 119.914 -0.036 0.000 2.919 67 V HA 0.856 4.977 4.120 0.002 0.000 0.316 67 V C 0.434 176.520 176.094 -0.014 0.000 1.077 67 V CA 0.069 62.355 62.300 -0.024 0.000 0.977 67 V CB 1.722 33.535 31.823 -0.017 0.000 1.039 67 V HN 1.447 nan 8.190 nan 0.000 0.441 68 D N 2.107 122.504 120.400 -0.006 0.000 2.398 68 D HA 0.117 4.759 4.640 0.002 0.000 0.264 68 D C 1.116 177.421 176.300 0.009 0.000 1.263 68 D CA 0.010 54.013 54.000 0.005 0.000 1.037 68 D CB 0.393 41.199 40.800 0.010 0.000 1.101 68 D HN 0.801 nan 8.370 nan 0.000 0.551 69 K N -1.035 119.375 120.400 0.017 0.000 2.360 69 K HA -0.104 4.217 4.320 0.002 0.000 0.201 69 K C 0.443 177.051 176.600 0.012 0.000 1.046 69 K CA 0.961 57.258 56.287 0.018 0.000 0.945 69 K CB -0.384 32.132 32.500 0.027 0.000 0.750 69 K HN 0.192 nan 8.250 nan 0.000 0.464 70 N N 0.469 119.175 118.700 0.010 0.000 2.270 70 N HA 0.060 4.801 4.740 0.002 0.000 0.198 70 N C 0.678 176.189 175.510 0.003 0.000 1.117 70 N CA 0.788 53.842 53.050 0.007 0.000 0.845 70 N CB 1.157 39.648 38.487 0.007 0.000 0.980 70 N HN 0.529 nan 8.380 nan 0.000 0.486 71 G N 0.944 109.744 108.800 0.001 0.000 2.162 71 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 71 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 71 G C -0.131 174.766 174.900 -0.005 0.000 0.976 71 G CA 0.013 45.111 45.100 -0.003 0.000 0.655 71 G HN 0.296 nan 8.290 nan 0.000 0.533 72 E N 1.009 121.206 120.200 -0.004 0.000 2.301 72 E HA 0.340 4.691 4.350 0.002 0.000 0.275 72 E C -2.383 174.210 176.600 -0.011 0.000 1.030 72 E CA -1.963 54.433 56.400 -0.006 0.000 0.852 72 E CB 0.926 30.624 29.700 -0.003 0.000 1.060 72 E HN 0.125 nan 8.360 nan 0.000 0.401 73 P HA -0.074 nan 4.420 nan 0.000 0.264 73 P C -0.231 177.056 177.300 -0.022 0.000 1.183 73 P CA 0.391 63.477 63.100 -0.023 0.000 0.763 73 P CB 0.455 32.142 31.700 -0.022 0.000 0.807 74 E N 3.037 123.217 120.200 -0.033 0.000 2.384 74 E HA 0.038 4.389 4.350 0.002 0.000 0.266 74 E C 0.234 176.819 176.600 -0.025 0.000 1.012 74 E CA 0.312 56.695 56.400 -0.029 0.000 0.901 74 E CB 0.537 30.209 29.700 -0.047 0.000 0.967 74 E HN 0.357 nan 8.360 nan 0.000 0.435 75 K N 1.393 121.785 120.400 -0.014 0.000 2.098 75 K HA 0.272 4.594 4.320 0.002 0.000 0.244 75 K C 0.294 176.889 176.600 -0.007 0.000 1.014 75 K CA -0.850 55.430 56.287 -0.011 0.000 0.917 75 K CB 0.484 32.979 32.500 -0.009 0.000 1.072 75 K HN 0.292 nan 8.250 nan 0.000 0.477 76 L N -0.560 120.658 121.223 -0.007 0.000 2.483 76 L HA 0.244 4.585 4.340 0.002 0.000 0.276 76 L C -0.363 176.497 176.870 -0.015 0.000 1.213 76 L CA 0.048 54.888 54.840 -0.001 0.000 0.843 76 L CB 0.200 42.255 42.059 -0.007 0.000 1.107 76 L HN 0.306 nan 8.230 nan 0.000 0.487 77 R N 3.102 123.602 120.500 0.002 0.000 2.514 77 R HA 0.684 5.025 4.340 0.002 0.000 0.301 77 R C -0.878 175.258 176.300 -0.273 0.000 0.962 77 R CA -0.584 55.442 56.100 -0.122 0.000 0.882 77 R CB 1.512 31.774 30.300 -0.063 0.000 1.143 77 R HN 0.716 nan 8.270 nan 0.000 0.452 78 L N 3.670 124.633 121.223 -0.433 0.000 2.326 78 L HA 0.408 4.749 4.340 0.002 0.000 0.278 78 L C -0.799 175.585 176.870 -0.809 0.000 1.092 78 L CA -0.272 54.315 54.840 -0.422 0.000 0.810 78 L CB 0.475 42.367 42.059 -0.279 0.000 1.153 78 L HN 0.520 nan 8.230 nan 0.000 0.439 79 Y N 0.352 120.565 120.300 -0.145 0.000 2.406 79 Y HA 0.240 4.791 4.550 0.002 0.000 0.340 79 Y C 0.278 176.093 175.900 -0.142 0.000 0.975 79 Y CA -0.815 57.192 58.100 -0.156 0.000 1.056 79 Y CB 2.059 40.455 38.460 -0.106 0.000 1.210 79 Y HN 0.448 nan 8.280 nan 0.000 0.448 80 S N 3.896 119.582 115.700 -0.024 0.000 2.537 80 S HA 0.244 4.715 4.470 0.002 0.000 0.286 80 S C 0.182 174.750 174.600 -0.052 0.000 1.299 80 S CA -0.428 57.748 58.200 -0.040 0.000 1.067 80 S CB -0.111 63.075 63.200 -0.022 0.000 0.864 80 S HN 0.428 nan 8.310 nan 0.000 0.494 81 I N 2.494 123.002 120.570 -0.103 0.000 2.668 81 I HA 0.016 4.187 4.170 0.002 0.000 0.285 81 I C 1.196 177.213 176.117 -0.166 0.000 1.168 81 I CA -0.100 61.107 61.300 -0.156 0.000 1.424 81 I CB 0.487 38.362 38.000 -0.207 0.000 1.377 81 I HN 0.808 nan 8.210 nan 0.000 0.560 82 A N 4.761 127.482 122.820 -0.164 0.000 2.220 82 A HA 0.137 4.458 4.320 0.002 0.000 0.211 82 A C 0.912 178.332 177.584 -0.274 0.000 1.176 82 A CA 0.146 52.053 52.037 -0.216 0.000 0.834 82 A CB -0.052 18.883 19.000 -0.109 0.000 0.868 82 A HN 0.720 nan 8.150 nan 0.000 0.488 83 S N -0.251 115.363 115.700 -0.144 0.000 2.638 83 S HA 0.544 5.015 4.470 0.002 0.000 0.298 83 S C 0.383 174.991 174.600 0.014 0.000 1.111 83 S CA 0.117 58.278 58.200 -0.065 0.000 1.027 83 S CB 0.913 64.163 63.200 0.083 0.000 1.064 83 S HN 0.586 nan 8.310 nan 0.000 0.525 84 T N -1.095 113.464 114.554 0.009 0.000 2.667 84 T HA 0.174 4.525 4.350 0.002 0.000 0.305 84 T C 1.518 176.166 174.700 -0.086 0.000 1.022 84 T CA -0.224 61.863 62.100 -0.023 0.000 0.995 84 T CB 0.111 68.981 68.868 0.003 0.000 1.026 84 T HN 0.889 nan 8.240 nan 0.000 0.527 85 R N 0.152 120.409 120.500 -0.405 0.000 2.159 85 R HA -0.157 4.185 4.340 0.002 0.000 0.237 85 R C 1.615 177.506 176.300 -0.682 0.000 1.131 85 R CA 1.677 57.262 56.100 -0.859 0.000 0.982 85 R CB -0.848 28.988 30.300 -0.772 0.000 0.868 85 R HN 0.739 nan 8.270 nan 0.000 0.453 86 H N 0.577 119.541 119.070 -0.177 0.000 2.548 86 H HA 0.229 4.786 4.556 0.002 0.000 0.265 86 H C 1.121 176.459 175.328 0.016 0.000 0.969 86 H CA 0.808 56.811 56.048 -0.075 0.000 1.155 86 H CB 0.070 29.814 29.762 -0.030 0.000 1.394 86 H HN 0.533 nan 8.280 nan 0.000 0.570 87 G N 1.227 110.123 108.800 0.161 0.000 2.829 87 G HA2 -0.258 3.703 3.960 0.002 0.000 0.628 87 G HA3 -0.258 3.703 3.960 0.002 0.000 0.628 87 G C 0.243 175.253 174.900 0.184 0.000 1.412 87 G CA -0.035 45.188 45.100 0.204 0.000 0.864 87 G HN 0.238 nan 8.290 nan 0.000 0.544 88 D N 0.051 120.557 120.400 0.177 0.000 2.218 88 D HA -0.024 4.617 4.640 0.002 0.000 0.204 88 D C 1.634 178.030 176.300 0.160 0.000 0.976 88 D CA 1.531 55.648 54.000 0.194 0.000 0.853 88 D CB 0.036 40.958 40.800 0.204 0.000 0.939 88 D HN 0.516 nan 8.370 nan 0.000 0.481 89 D N 0.089 120.565 120.400 0.126 0.000 2.342 89 D HA 0.022 4.663 4.640 0.002 0.000 0.221 89 D C 0.421 176.765 176.300 0.073 0.000 1.101 89 D CA -0.039 54.014 54.000 0.089 0.000 0.837 89 D CB 1.202 42.046 40.800 0.072 0.000 0.938 89 D HN -0.129 nan 8.370 nan 0.000 0.508 90 V N 2.515 122.488 119.914 0.098 0.000 5.691 90 V HA -0.267 3.854 4.120 0.002 0.000 0.288 90 V C 0.566 176.671 176.094 0.018 0.000 0.615 90 V CA 1.529 63.867 62.300 0.065 0.000 0.619 90 V CB -1.776 30.045 31.823 -0.003 0.000 0.296 90 V HN 0.383 nan 8.190 nan 0.000 0.834 91 D N -1.997 118.440 120.400 0.061 0.000 2.520 91 D HA 0.163 4.804 4.640 0.002 0.000 0.223 91 D C 0.479 176.816 176.300 0.062 0.000 1.186 91 D CA 0.334 54.360 54.000 0.043 0.000 0.821 91 D CB 0.182 41.009 40.800 0.044 0.000 1.072 91 D HN 0.467 nan 8.370 nan 0.000 0.518 92 D N 0.527 120.988 120.400 0.102 0.000 2.911 92 D HA -0.182 4.459 4.640 0.002 0.000 0.227 92 D C 0.648 176.989 176.300 0.069 0.000 1.164 92 D CA 0.712 54.764 54.000 0.086 0.000 0.782 92 D CB -0.876 39.971 40.800 0.079 0.000 1.094 92 D HN 0.472 nan 8.370 nan 0.000 0.425 93 K N -0.820 119.632 120.400 0.087 0.000 2.412 93 K HA 0.079 4.400 4.320 0.002 0.000 0.202 93 K C 1.012 177.678 176.600 0.110 0.000 1.102 93 K CA 0.670 57.007 56.287 0.083 0.000 1.027 93 K CB 1.188 33.731 32.500 0.071 0.000 0.931 93 K HN 0.358 nan 8.250 nan 0.000 0.557 94 T N -2.062 112.578 114.554 0.143 0.000 2.864 94 T HA 0.654 5.005 4.350 0.002 0.000 0.289 94 T C -0.904 173.926 174.700 0.216 0.000 1.082 94 T CA -0.801 61.396 62.100 0.161 0.000 1.009 94 T CB 1.957 70.901 68.868 0.127 0.000 1.234 94 T HN 0.033 nan 8.240 nan 0.000 0.526 95 I N 0.234 120.902 120.570 0.162 0.000 2.722 95 I HA 0.634 4.805 4.170 0.002 0.000 0.295 95 I C -1.272 174.893 176.117 0.080 0.000 1.161 95 I CA -0.518 60.813 61.300 0.053 0.000 1.032 95 I CB 2.276 40.138 38.000 -0.229 0.000 1.244 95 I HN 0.842 nan 8.210 nan 0.000 0.421 96 S N 6.372 122.058 115.700 -0.024 0.000 2.566 96 S HA 0.738 5.209 4.470 0.002 0.000 0.298 96 S C -0.870 173.633 174.600 -0.162 0.000 1.083 96 S CA -0.628 57.489 58.200 -0.138 0.000 0.978 96 S CB 1.964 65.026 63.200 -0.229 0.000 1.073 96 S HN 0.416 nan 8.310 nan 0.000 0.491 97 L N 0.916 122.013 121.223 -0.210 0.000 2.323 97 L HA 0.661 5.002 4.340 0.002 0.000 0.265 97 L C -0.787 175.981 176.870 -0.171 0.000 1.012 97 L CA -0.825 53.940 54.840 -0.124 0.000 0.820 97 L CB 1.913 43.959 42.059 -0.021 0.000 1.334 97 L HN 0.713 nan 8.230 nan 0.000 0.427 98 C N 2.714 122.005 119.300 -0.016 0.000 2.362 98 C HA 0.688 5.149 4.460 0.002 0.000 0.309 98 C C -0.445 174.589 174.990 0.073 0.000 1.110 98 C CA -0.352 58.719 59.018 0.089 0.000 1.485 98 C CB -0.152 27.724 27.740 0.226 0.000 1.949 98 C HN 0.480 nan 8.230 nan 0.000 0.419 99 V N 7.107 127.022 119.914 0.002 0.000 2.384 99 V HA 0.510 4.631 4.120 0.002 0.000 0.287 99 V C 0.228 176.349 176.094 0.044 0.000 1.020 99 V CA -0.456 61.836 62.300 -0.014 0.000 0.850 99 V CB 1.357 33.056 31.823 -0.207 0.000 0.987 99 V HN 0.812 nan 8.190 nan 0.000 0.436 100 R N 3.619 124.191 120.500 0.121 0.000 2.297 100 R HA 0.346 4.687 4.340 0.002 0.000 0.308 100 R C 0.096 176.483 176.300 0.144 0.000 1.029 100 R CA -0.501 55.674 56.100 0.126 0.000 0.929 100 R CB 0.924 31.319 30.300 0.158 0.000 1.046 100 R HN 0.821 nan 8.270 nan 0.000 0.461 101 Q N 4.517 124.399 119.800 0.136 0.000 2.286 101 Q HA 0.045 4.386 4.340 0.002 0.000 0.265 101 Q C -0.784 175.339 176.000 0.205 0.000 1.080 101 Q CA -0.366 55.549 55.803 0.186 0.000 0.906 101 Q CB 0.655 29.521 28.738 0.214 0.000 1.227 101 Q HN 0.491 nan 8.270 nan 0.000 0.409 102 L N 5.450 126.804 121.223 0.218 0.000 2.418 102 L HA 0.147 4.488 4.340 0.002 0.000 0.274 102 L C -0.802 176.195 176.870 0.212 0.000 1.135 102 L CA 0.855 55.825 54.840 0.216 0.000 0.870 102 L CB 0.304 42.496 42.059 0.221 0.000 1.154 102 L HN 0.761 nan 8.230 nan 0.000 0.462 103 E N 4.424 124.721 120.200 0.162 0.000 2.366 103 E HA 0.636 4.987 4.350 0.002 0.000 0.278 103 E C -1.506 175.126 176.600 0.053 0.000 0.923 103 E CA -0.825 55.544 56.400 -0.050 0.000 0.761 103 E CB 1.446 31.055 29.700 -0.151 0.000 1.231 103 E HN 0.536 nan 8.360 nan 0.000 0.443 104 Y N 0.259 120.424 120.300 -0.225 0.000 3.008 104 Y HA 0.492 5.043 4.550 0.001 0.000 0.306 104 Y C 0.216 176.010 175.900 -0.177 0.000 1.643 104 Y CA -0.873 57.129 58.100 -0.162 0.000 1.087 104 Y CB 0.120 38.496 38.460 -0.140 0.000 1.760 104 Y HN 0.511 nan 8.280 nan 0.000 0.438 105 K N -0.902 119.597 120.400 0.165 0.000 2.027 105 K HA 0.205 4.527 4.320 0.002 0.000 0.215 105 K C -0.732 175.911 176.600 0.071 0.000 1.027 105 K CA 0.827 57.166 56.287 0.086 0.000 0.967 105 K CB -0.644 31.945 32.500 0.149 0.000 0.867 105 K HN 0.647 nan 8.250 nan 0.000 0.449 106 H N 1.676 120.801 119.070 0.090 0.000 3.018 106 H HA -0.046 4.511 4.556 0.002 0.000 0.285 106 H C -2.341 172.991 175.328 0.007 0.000 0.803 106 H CA 0.144 56.217 56.048 0.041 0.000 0.895 106 H CB -1.142 28.622 29.762 0.004 0.000 1.523 106 H HN 0.471 nan 8.280 nan 0.000 0.305 107 P HA 0.132 nan 4.420 nan 0.000 0.230 107 P C -0.462 176.860 177.300 0.036 0.000 1.791 107 P CA 0.209 63.347 63.100 0.063 0.000 1.020 107 P CB 0.262 31.991 31.700 0.048 0.000 1.977 108 E N -0.477 119.744 120.200 0.035 0.000 2.369 108 E HA 0.362 4.713 4.350 0.002 0.000 0.270 108 E C -0.540 176.069 176.600 0.014 0.000 0.909 108 E CA -0.923 55.488 56.400 0.020 0.000 0.775 108 E CB 1.229 30.939 29.700 0.016 0.000 1.270 108 E HN -0.141 nan 8.360 nan 0.000 0.445 109 S N 1.015 116.722 115.700 0.011 0.000 2.437 109 S HA 0.382 4.853 4.470 0.002 0.000 0.304 109 S C 1.043 175.649 174.600 0.009 0.000 1.167 109 S CA 1.028 59.235 58.200 0.010 0.000 1.106 109 S CB -0.843 62.363 63.200 0.010 0.000 1.099 109 S HN 0.801 nan 8.310 nan 0.000 0.524 110 G N 3.975 112.779 108.800 0.007 0.000 2.241 110 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 110 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 110 G C 0.080 174.978 174.900 -0.003 0.000 0.998 110 G CA 0.250 45.355 45.100 0.008 0.000 0.621 110 G HN 0.695 nan 8.290 nan 0.000 0.519 111 E N 2.441 122.636 120.200 -0.009 0.000 1.833 111 E HA 0.460 4.811 4.350 0.002 0.000 0.258 111 E C 0.284 176.830 176.600 -0.090 0.000 1.257 111 E CA 0.505 56.890 56.400 -0.026 0.000 1.003 111 E CB -0.409 29.290 29.700 -0.001 0.000 1.068 111 E HN 0.277 nan 8.360 nan 0.000 0.422 112 T N 3.146 117.607 114.554 -0.155 0.000 2.867 112 T HA 0.397 4.748 4.350 0.002 0.000 0.282 112 T C -0.443 173.917 174.700 -0.567 0.000 1.000 112 T CA -0.753 61.127 62.100 -0.367 0.000 1.042 112 T CB 1.383 70.007 68.868 -0.406 0.000 0.973 112 T HN 0.143 nan 8.240 nan 0.000 0.465 113 V N 3.315 122.732 119.914 -0.827 0.000 2.427 113 V HA 0.399 4.520 4.120 0.002 0.000 0.286 113 V C -1.059 174.463 176.094 -0.954 0.000 1.034 113 V CA -0.849 60.923 62.300 -0.880 0.000 0.893 113 V CB 0.584 31.659 31.823 -1.247 0.000 0.982 113 V HN 0.760 nan 8.190 nan 0.000 0.452 114 Y N 1.885 122.045 120.300 -0.233 0.000 2.335 114 Y HA 0.626 5.177 4.550 0.002 0.000 0.338 114 Y C 0.972 176.867 175.900 -0.008 0.000 0.977 114 Y CA -0.533 57.513 58.100 -0.091 0.000 1.114 114 Y CB 1.626 40.047 38.460 -0.065 0.000 1.182 114 Y HN 0.770 nan 8.280 nan 0.000 0.463 115 G N 1.718 110.639 108.800 0.200 0.000 2.380 115 G HA2 0.254 4.215 3.960 0.002 0.000 0.242 115 G HA3 0.254 4.215 3.960 0.002 0.000 0.242 115 G C 0.767 175.775 174.900 0.180 0.000 1.298 115 G CA -0.423 44.796 45.100 0.199 0.000 0.878 115 G HN 0.635 nan 8.290 nan 0.000 0.542 116 V N 2.079 122.080 119.914 0.144 0.000 2.223 116 V HA -0.239 3.882 4.120 0.002 0.000 0.244 116 V C 2.932 179.122 176.094 0.160 0.000 1.045 116 V CA 2.202 64.572 62.300 0.117 0.000 1.000 116 V CB -0.888 30.978 31.823 0.071 0.000 0.635 116 V HN 0.886 nan 8.190 nan 0.000 0.445 117 C N 0.683 120.093 119.300 0.183 0.000 2.440 117 C HA -0.098 4.364 4.460 0.002 0.000 0.278 117 C C 3.353 178.517 174.990 0.290 0.000 1.295 117 C CA 1.361 60.538 59.018 0.265 0.000 1.738 117 C CB -1.066 26.849 27.740 0.291 0.000 1.987 117 C HN 0.801 nan 8.230 nan 0.000 0.492 118 S N -0.777 115.077 115.700 0.257 0.000 2.406 118 S HA -0.129 4.342 4.470 0.002 0.000 0.228 118 S C 1.632 176.337 174.600 0.175 0.000 1.020 118 S CA 1.992 60.309 58.200 0.194 0.000 0.965 118 S CB -0.917 62.422 63.200 0.231 0.000 0.798 118 S HN 0.640 nan 8.310 nan 0.000 0.488 119 T N 1.161 115.838 114.554 0.204 0.000 2.777 119 T HA -0.029 4.322 4.350 0.002 0.000 0.266 119 T C 1.436 176.257 174.700 0.203 0.000 1.040 119 T CA 1.381 63.591 62.100 0.183 0.000 1.141 119 T CB -0.605 68.307 68.868 0.073 0.000 0.868 119 T HN 0.593 nan 8.240 nan 0.000 0.444 120 Y N 1.889 122.225 120.300 0.061 0.000 2.128 120 Y HA -0.102 4.449 4.550 0.002 0.000 0.284 120 Y C 1.909 177.846 175.900 0.061 0.000 1.154 120 Y CA 1.133 59.261 58.100 0.048 0.000 1.149 120 Y CB -0.648 37.832 38.460 0.034 0.000 0.976 120 Y HN 0.129 nan 8.280 nan 0.000 0.505 121 L N -0.283 120.847 121.223 -0.156 0.000 2.044 121 L HA -0.176 4.165 4.340 0.002 0.000 0.205 121 L C 2.598 179.350 176.870 -0.197 0.000 1.075 121 L CA 1.899 56.557 54.840 -0.303 0.000 0.747 121 L CB -0.963 40.961 42.059 -0.225 0.000 0.903 121 L HN 0.402 nan 8.230 nan 0.000 0.435 122 T N -4.511 110.003 114.554 -0.067 0.000 3.007 122 T HA -0.179 4.173 4.350 0.002 0.000 0.270 122 T C 1.214 175.746 174.700 -0.279 0.000 1.107 122 T CA 1.141 63.167 62.100 -0.122 0.000 1.118 122 T CB -0.384 68.455 68.868 -0.049 0.000 0.889 122 T HN 0.366 nan 8.240 nan 0.000 0.506 123 H N -0.496 118.498 119.070 -0.127 0.000 2.594 123 H HA 0.525 5.082 4.556 0.002 0.000 0.279 123 H C 0.299 175.544 175.328 -0.138 0.000 1.042 123 H CA -0.901 55.080 56.048 -0.111 0.000 1.177 123 H CB 0.090 29.804 29.762 -0.080 0.000 1.524 123 H HN 0.379 nan 8.280 nan 0.000 0.537 124 I N 1.720 122.202 120.570 -0.148 0.000 2.634 124 I HA 0.003 4.174 4.170 0.002 0.000 0.284 124 I C -0.075 175.955 176.117 -0.145 0.000 1.124 124 I CA -0.369 60.814 61.300 -0.196 0.000 1.417 124 I CB 0.585 38.362 38.000 -0.372 0.000 1.396 124 I HN 0.100 nan 8.210 nan 0.000 0.571 125 E N 8.198 128.340 120.200 -0.097 0.000 2.301 125 E HA 0.318 4.669 4.350 0.002 0.000 0.275 125 E C -2.271 174.277 176.600 -0.086 0.000 1.030 125 E CA -1.971 54.382 56.400 -0.078 0.000 0.852 125 E CB 0.639 30.313 29.700 -0.043 0.000 1.060 125 E HN 0.357 nan 8.360 nan 0.000 0.401 126 P HA -0.052 nan 4.420 nan 0.000 0.261 126 P C 0.744 178.015 177.300 -0.047 0.000 1.173 126 P CA 1.243 64.296 63.100 -0.078 0.000 0.760 126 P CB 0.372 32.032 31.700 -0.067 0.000 0.783 127 G N 1.611 110.389 108.800 -0.037 0.000 2.234 127 G HA2 -0.231 3.730 3.960 0.002 0.000 0.235 127 G HA3 -0.231 3.730 3.960 0.002 0.000 0.235 127 G C 0.422 175.317 174.900 -0.008 0.000 0.997 127 G CA -0.062 45.027 45.100 -0.017 0.000 0.623 127 G HN 0.585 nan 8.290 nan 0.000 0.514 128 S N 1.511 117.204 115.700 -0.010 0.000 2.562 128 S HA 0.427 4.898 4.470 0.002 0.000 0.281 128 S C 0.253 174.872 174.600 0.030 0.000 1.333 128 S CA -0.019 58.188 58.200 0.011 0.000 1.052 128 S CB 1.110 64.314 63.200 0.007 0.000 0.884 128 S HN 0.462 nan 8.310 nan 0.000 0.506 129 E N 1.313 121.531 120.200 0.031 0.000 2.249 129 E HA 0.469 4.820 4.350 0.002 0.000 0.280 129 E C -0.997 175.632 176.600 0.048 0.000 1.016 129 E CA -0.546 55.859 56.400 0.009 0.000 0.830 129 E CB 1.356 31.033 29.700 -0.038 0.000 1.081 129 E HN 0.243 nan 8.360 nan 0.000 0.395 130 V N 2.936 122.860 119.914 0.017 0.000 2.789 130 V HA 0.241 4.362 4.120 0.002 0.000 0.311 130 V C -0.433 175.607 176.094 -0.090 0.000 1.073 130 V CA -1.045 61.282 62.300 0.044 0.000 0.921 130 V CB 2.044 33.913 31.823 0.076 0.000 1.009 130 V HN 0.566 nan 8.190 nan 0.000 0.426 131 K N 4.419 124.783 120.400 -0.059 0.000 2.285 131 K HA 0.615 4.936 4.320 0.002 0.000 0.286 131 K C -0.987 175.549 176.600 -0.107 0.000 1.072 131 K CA 0.001 56.228 56.287 -0.099 0.000 0.913 131 K CB 0.824 33.288 32.500 -0.061 0.000 1.067 131 K HN 0.491 nan 8.250 nan 0.000 0.479 132 I N 2.423 122.914 120.570 -0.132 0.000 2.474 132 I HA 0.240 4.411 4.170 0.002 0.000 0.294 132 I C 0.261 176.361 176.117 -0.028 0.000 1.005 132 I CA -0.705 60.522 61.300 -0.122 0.000 1.113 132 I CB 2.151 40.058 38.000 -0.155 0.000 1.289 132 I HN 0.626 nan 8.210 nan 0.000 0.436 133 T N 1.436 115.988 114.554 -0.003 0.000 2.924 133 T HA 0.943 5.294 4.350 0.002 0.000 0.291 133 T C -0.037 174.696 174.700 0.054 0.000 1.045 133 T CA -0.191 61.951 62.100 0.069 0.000 1.015 133 T CB 2.243 71.142 68.868 0.052 0.000 1.103 133 T HN 1.157 nan 8.240 nan 0.000 0.496 134 G N 1.382 110.240 108.800 0.098 0.000 2.297 134 G HA2 0.203 4.164 3.960 0.002 0.000 0.209 134 G HA3 0.203 4.164 3.960 0.002 0.000 0.209 134 G C -3.195 171.755 174.900 0.083 0.000 1.267 134 G CA -0.355 44.780 45.100 0.057 0.000 1.127 134 G HN 0.841 nan 8.290 nan 0.000 0.498 135 P HA 0.538 nan 4.420 nan 0.000 0.276 135 P C -0.049 177.265 177.300 0.023 0.000 1.261 135 P CA 0.272 63.389 63.100 0.028 0.000 0.800 135 P CB 1.531 33.269 31.700 0.062 0.000 1.066 136 V N -4.522 115.398 119.914 0.009 0.000 3.040 136 V HA 0.972 5.094 4.120 0.002 0.000 0.312 136 V C -0.235 175.869 176.094 0.017 0.000 1.115 136 V CA -0.475 61.831 62.300 0.011 0.000 0.998 136 V CB 1.031 32.854 31.823 -0.000 0.000 1.042 136 V HN 1.043 nan 8.190 nan 0.000 0.433 137 G N 1.959 110.775 108.800 0.026 0.000 3.069 137 G HA2 0.014 3.975 3.960 0.002 0.000 0.686 137 G HA3 0.014 3.975 3.960 0.002 0.000 0.686 137 G C -0.657 174.275 174.900 0.054 0.000 1.161 137 G CA -0.137 44.988 45.100 0.041 0.000 0.804 137 G HN 1.046 nan 8.290 nan 0.000 0.608 138 K N 0.334 120.774 120.400 0.066 0.000 2.520 138 K HA 0.175 4.496 4.320 0.002 0.000 0.206 138 K C 1.324 177.994 176.600 0.118 0.000 1.122 138 K CA 0.361 56.694 56.287 0.077 0.000 1.045 138 K CB 1.151 33.685 32.500 0.057 0.000 0.932 138 K HN 0.464 nan 8.250 nan 0.000 0.571 139 E N 0.541 120.822 120.200 0.135 0.000 2.447 139 E HA 0.076 4.427 4.350 0.002 0.000 0.195 139 E C 0.859 177.645 176.600 0.310 0.000 1.028 139 E CA 0.686 57.199 56.400 0.188 0.000 0.876 139 E CB 0.455 30.235 29.700 0.134 0.000 0.885 139 E HN -0.015 nan 8.360 nan 0.000 0.500 140 M N 1.436 121.187 119.600 0.251 0.000 2.778 140 M HA 0.291 4.772 4.480 0.002 0.000 0.359 140 M C -0.704 175.729 176.300 0.221 0.000 1.216 140 M CA -0.173 55.305 55.300 0.297 0.000 0.935 140 M CB 0.254 33.019 32.600 0.275 0.000 1.330 140 M HN 0.035 nan 8.290 nan 0.000 0.516 141 L N 0.954 122.267 121.223 0.150 0.000 2.371 141 L HA 0.356 4.698 4.340 0.002 0.000 0.272 141 L C 0.047 176.853 176.870 -0.107 0.000 1.124 141 L CA -0.753 54.110 54.840 0.038 0.000 0.816 141 L CB 0.703 42.793 42.059 0.051 0.000 1.129 141 L HN 0.128 nan 8.230 nan 0.000 0.448 142 L N 5.634 126.698 121.223 -0.266 0.000 2.305 142 L HA 0.405 4.746 4.340 0.002 0.000 0.281 142 L C -1.897 174.792 176.870 -0.302 0.000 1.085 142 L CA -1.274 53.295 54.840 -0.451 0.000 0.813 142 L CB 0.452 42.166 42.059 -0.575 0.000 1.157 142 L HN 0.358 nan 8.230 nan 0.000 0.436 143 P HA 0.056 nan 4.420 nan 0.000 0.268 143 P C -0.486 176.729 177.300 -0.141 0.000 1.205 143 P CA -0.102 62.863 63.100 -0.224 0.000 0.771 143 P CB 0.669 32.153 31.700 -0.360 0.000 0.858 144 D N -0.205 120.151 120.400 -0.074 0.000 2.310 144 D HA -0.090 4.551 4.640 0.002 0.000 0.212 144 D C 0.416 176.824 176.300 0.180 0.000 0.965 144 D CA 1.047 55.035 54.000 -0.019 0.000 0.879 144 D CB -0.059 40.736 40.800 -0.007 0.000 0.921 144 D HN 0.437 nan 8.370 nan 0.000 0.510 145 D N 0.908 121.398 120.400 0.151 0.000 2.382 145 D HA -0.008 4.633 4.640 0.002 0.000 0.259 145 D C -1.617 174.828 176.300 0.241 0.000 1.224 145 D CA -1.542 52.557 54.000 0.164 0.000 0.894 145 D CB 1.726 42.597 40.800 0.119 0.000 1.127 145 D HN -0.015 nan 8.370 nan 0.000 0.487 146 P HA -0.035 nan 4.420 nan 0.000 0.226 146 P C 0.407 177.577 177.300 -0.216 0.000 1.153 146 P CA 0.808 63.862 63.100 -0.077 0.000 0.777 146 P CB 0.348 31.946 31.700 -0.169 0.000 0.794 147 E N -0.846 119.298 120.200 -0.094 0.000 2.474 147 E HA 0.244 4.595 4.350 0.002 0.000 0.195 147 E C 0.532 177.126 176.600 -0.009 0.000 1.039 147 E CA -0.448 55.876 56.400 -0.128 0.000 0.881 147 E CB 0.086 29.753 29.700 -0.054 0.000 0.970 147 E HN 0.134 nan 8.360 nan 0.000 0.486 148 A N 1.458 124.351 122.820 0.120 0.000 2.483 148 A HA 0.093 4.414 4.320 0.002 0.000 0.238 148 A C -0.135 177.639 177.584 0.316 0.000 1.070 148 A CA 0.037 52.217 52.037 0.237 0.000 0.770 148 A CB 0.073 19.218 19.000 0.243 0.000 1.008 148 A HN 0.194 nan 8.150 nan 0.000 0.497 149 N N -0.550 118.348 118.700 0.330 0.000 2.473 149 N HA 0.518 5.259 4.740 0.002 0.000 0.291 149 N C -1.332 174.401 175.510 0.371 0.000 1.083 149 N CA -0.523 52.759 53.050 0.385 0.000 0.951 149 N CB 1.901 40.608 38.487 0.368 0.000 1.164 149 N HN 0.312 nan 8.380 nan 0.000 0.480 150 V N 2.941 123.051 119.914 0.326 0.000 2.419 150 V HA 0.339 4.460 4.120 0.002 0.000 0.287 150 V C -0.354 175.876 176.094 0.225 0.000 1.017 150 V CA -0.579 61.874 62.300 0.254 0.000 0.844 150 V CB 0.651 32.512 31.823 0.063 0.000 1.011 150 V HN 0.591 nan 8.190 nan 0.000 0.429 151 I N 5.549 126.270 120.570 0.252 0.000 2.342 151 I HA 0.459 4.630 4.170 0.002 0.000 0.291 151 I C -0.043 176.181 176.117 0.179 0.000 1.010 151 I CA 0.011 61.420 61.300 0.181 0.000 1.308 151 I CB 1.285 39.364 38.000 0.132 0.000 1.400 151 I HN 0.465 nan 8.210 nan 0.000 0.488 152 M N 7.748 127.429 119.600 0.135 0.000 2.085 152 M HA 0.455 4.937 4.480 0.002 0.000 0.309 152 M C -1.168 175.179 176.300 0.078 0.000 0.947 152 M CA -0.271 55.116 55.300 0.145 0.000 0.918 152 M CB 1.599 34.297 32.600 0.163 0.000 1.504 152 M HN 0.359 nan 8.290 nan 0.000 0.420 153 L N 3.381 124.643 121.223 0.065 0.000 2.295 153 L HA 0.863 5.205 4.340 0.002 0.000 0.281 153 L C -0.298 176.631 176.870 0.098 0.000 1.018 153 L CA -0.596 54.279 54.840 0.059 0.000 0.841 153 L CB 1.079 43.151 42.059 0.022 0.000 1.218 153 L HN 0.761 nan 8.230 nan 0.000 0.424 154 A N 2.026 124.942 122.820 0.160 0.000 2.386 154 A HA 0.884 5.205 4.320 0.002 0.000 0.311 154 A C -0.219 177.580 177.584 0.359 0.000 1.068 154 A CA -0.512 51.642 52.037 0.194 0.000 0.743 154 A CB 1.825 20.870 19.000 0.075 0.000 1.258 154 A HN 0.581 nan 8.150 nan 0.000 0.429 155 T N -0.479 114.244 114.554 0.283 0.000 2.861 155 T HA 0.707 5.058 4.350 0.002 0.000 0.287 155 T C 0.793 175.676 174.700 0.305 0.000 1.003 155 T CA 0.359 62.632 62.100 0.288 0.000 0.977 155 T CB 1.151 70.104 68.868 0.142 0.000 0.996 155 T HN 2.593 nan 8.240 nan 0.000 0.448 156 G N 3.055 112.053 108.800 0.330 0.000 2.622 156 G HA2 -0.394 3.567 3.960 0.002 0.000 0.307 156 G HA3 -0.394 3.567 3.960 0.002 0.000 0.307 156 G C 1.169 176.290 174.900 0.369 0.000 1.226 156 G CA 1.513 46.784 45.100 0.286 0.000 0.997 156 G HN 1.974 nan 8.290 nan 0.000 0.551 157 T N -0.642 114.083 114.554 0.286 0.000 3.113 157 T HA 0.276 4.627 4.350 0.002 0.000 0.263 157 T C 2.352 177.216 174.700 0.273 0.000 1.143 157 T CA 1.432 63.704 62.100 0.286 0.000 1.090 157 T CB -0.329 68.719 68.868 0.299 0.000 0.922 157 T HN 1.719 nan 8.240 nan 0.000 0.521 158 G N 1.399 110.350 108.800 0.251 0.000 2.535 158 G HA2 -0.095 3.866 3.960 0.002 0.000 0.218 158 G HA3 -0.095 3.866 3.960 0.002 0.000 0.218 158 G C 1.239 176.178 174.900 0.065 0.000 1.122 158 G CA 0.451 45.653 45.100 0.170 0.000 0.769 158 G HN 0.533 nan 8.290 nan 0.000 0.549 159 I N 1.477 122.070 120.570 0.038 0.000 2.423 159 I HA -0.089 4.082 4.170 0.002 0.000 0.254 159 I C 2.832 178.832 176.117 -0.196 0.000 1.151 159 I CA 0.863 62.047 61.300 -0.194 0.000 1.421 159 I CB -0.238 37.589 38.000 -0.288 0.000 1.079 159 I HN 0.190 nan 8.210 nan 0.000 0.431 160 A N 1.807 124.575 122.820 -0.086 0.000 1.865 160 A HA -0.134 4.187 4.320 0.002 0.000 0.217 160 A C 0.156 177.531 177.584 -0.348 0.000 1.191 160 A CA 2.186 54.125 52.037 -0.163 0.000 0.623 160 A CB -2.298 16.679 19.000 -0.037 0.000 0.826 160 A HN 0.436 nan 8.150 nan 0.000 0.444 161 P HA -0.152 nan 4.420 nan 0.000 0.218 161 P C 1.375 177.965 177.300 -1.183 0.000 1.149 161 P CA 1.210 63.921 63.100 -0.650 0.000 0.817 161 P CB -0.262 31.195 31.700 -0.404 0.000 0.785 162 M N -0.295 118.872 119.600 -0.721 0.000 2.159 162 M HA -0.091 4.390 4.480 0.002 0.000 0.263 162 M C 2.407 178.388 176.300 -0.532 0.000 1.063 162 M CA 1.409 56.386 55.300 -0.537 0.000 1.110 162 M CB -1.821 30.633 32.600 -0.243 0.000 1.374 162 M HN -0.026 nan 8.290 nan 0.000 0.411 163 R N 0.471 120.589 120.500 -0.637 0.000 2.081 163 R HA -0.148 4.194 4.340 0.002 0.000 0.235 163 R C 2.279 178.123 176.300 -0.759 0.000 1.131 163 R CA 2.178 57.736 56.100 -0.903 0.000 0.960 163 R CB -0.284 29.240 30.300 -1.295 0.000 0.856 163 R HN 0.557 nan 8.270 nan 0.000 0.436 164 T N -1.499 112.655 114.554 -0.666 0.000 2.788 164 T HA -0.145 4.206 4.350 0.002 0.000 0.268 164 T C 1.645 176.189 174.700 -0.259 0.000 1.044 164 T CA 1.108 62.944 62.100 -0.441 0.000 1.139 164 T CB -0.405 68.221 68.868 -0.403 0.000 0.867 164 T HN 0.245 nan 8.240 nan 0.000 0.454 165 Y N 1.577 121.704 120.300 -0.287 0.000 2.153 165 Y HA 0.286 4.837 4.550 0.002 0.000 0.289 165 Y C 2.497 178.238 175.900 -0.266 0.000 1.127 165 Y CA -0.228 57.675 58.100 -0.329 0.000 1.131 165 Y CB -1.104 37.096 38.460 -0.434 0.000 0.995 165 Y HN 0.181 nan 8.280 nan 0.000 0.505 166 L N -1.974 119.241 121.223 -0.014 0.000 2.141 166 L HA -0.214 4.127 4.340 0.002 0.000 0.209 166 L C 2.444 179.449 176.870 0.225 0.000 1.094 166 L CA 1.075 55.943 54.840 0.047 0.000 0.763 166 L CB -0.502 41.616 42.059 0.099 0.000 0.908 166 L HN 0.379 nan 8.230 nan 0.000 0.437 167 W N 0.302 121.496 121.300 -0.177 0.000 2.409 167 W HA -0.164 4.497 4.660 0.002 0.000 0.299 167 W C 2.833 179.295 176.519 -0.094 0.000 1.203 167 W CA 0.460 57.737 57.345 -0.114 0.000 1.298 167 W CB -0.067 29.323 29.460 -0.117 0.000 1.127 167 W HN 0.152 nan 8.180 nan 0.000 0.528 168 R N 0.421 120.997 120.500 0.127 0.000 2.096 168 R HA -0.179 4.162 4.340 0.002 0.000 0.235 168 R C 2.137 178.438 176.300 0.001 0.000 1.127 168 R CA 1.646 57.779 56.100 0.054 0.000 0.968 168 R CB -0.413 29.874 30.300 -0.023 0.000 0.861 168 R HN 0.135 nan 8.270 nan 0.000 0.440 169 M N -1.092 118.376 119.600 -0.219 0.000 2.156 169 M HA -0.047 4.434 4.480 0.002 0.000 0.264 169 M C 0.820 176.702 176.300 -0.697 0.000 1.067 169 M CA 1.558 56.462 55.300 -0.661 0.000 1.131 169 M CB 0.218 31.916 32.600 -1.502 0.000 1.368 169 M HN 0.120 nan 8.290 nan 0.000 0.416 170 F N -1.270 118.543 119.950 -0.228 0.000 2.834 170 F HA 0.265 4.793 4.527 0.002 0.000 0.332 170 F C 0.499 176.195 175.800 -0.174 0.000 1.056 170 F CA -0.573 57.223 58.000 -0.341 0.000 1.178 170 F CB 0.247 38.981 39.000 -0.442 0.000 1.037 170 F HN -0.318 nan 8.300 nan 0.000 0.580 171 K N 1.938 122.321 120.400 -0.028 0.000 2.368 171 K HA 0.023 4.345 4.320 0.002 0.000 0.282 171 K C 0.530 177.132 176.600 0.003 0.000 1.035 171 K CA 0.174 56.407 56.287 -0.091 0.000 0.973 171 K CB 0.742 33.137 32.500 -0.174 0.000 0.957 171 K HN 0.035 nan 8.250 nan 0.000 0.474 172 D N 2.340 122.749 120.400 0.014 0.000 2.116 172 D HA -0.199 4.442 4.640 0.002 0.000 0.193 172 D C 1.521 177.830 176.300 0.016 0.000 0.998 172 D CA 1.823 55.844 54.000 0.035 0.000 0.836 172 D CB 0.137 40.949 40.800 0.019 0.000 0.951 172 D HN 0.654 nan 8.370 nan 0.000 0.449 173 A N 0.861 123.680 122.820 -0.002 0.000 1.969 173 A HA -0.146 4.175 4.320 0.002 0.000 0.218 173 A C 2.050 179.628 177.584 -0.010 0.000 1.169 173 A CA 1.080 53.112 52.037 -0.009 0.000 0.635 173 A CB -0.170 18.824 19.000 -0.010 0.000 0.810 173 A HN 0.043 nan 8.150 nan 0.000 0.445 174 E N 0.186 120.399 120.200 0.020 0.000 2.047 174 E HA -0.135 4.216 4.350 0.002 0.000 0.191 174 E C 2.218 178.848 176.600 0.050 0.000 0.987 174 E CA 0.831 57.266 56.400 0.058 0.000 0.799 174 E CB -0.341 29.417 29.700 0.096 0.000 0.752 174 E HN 0.582 nan 8.360 nan 0.000 0.449 175 R N 0.472 120.996 120.500 0.041 0.000 2.105 175 R HA -0.081 4.260 4.340 0.002 0.000 0.239 175 R C 2.264 178.581 176.300 0.028 0.000 1.135 175 R CA 1.183 57.308 56.100 0.041 0.000 0.967 175 R CB -0.293 30.037 30.300 0.050 0.000 0.861 175 R HN 0.078 nan 8.270 nan 0.000 0.442 176 A N 0.912 123.739 122.820 0.011 0.000 1.968 176 A HA 0.001 4.323 4.320 0.002 0.000 0.217 176 A C 2.209 179.777 177.584 -0.027 0.000 1.169 176 A CA 1.467 53.501 52.037 -0.005 0.000 0.638 176 A CB -0.245 18.748 19.000 -0.013 0.000 0.812 176 A HN 0.372 nan 8.150 nan 0.000 0.446 177 A N -0.519 122.269 122.820 -0.054 0.000 2.132 177 A HA 0.098 4.419 4.320 0.002 0.000 0.213 177 A C 0.539 178.102 177.584 -0.035 0.000 1.154 177 A CA 0.341 52.303 52.037 -0.125 0.000 0.753 177 A CB -0.026 18.764 19.000 -0.350 0.000 0.826 177 A HN 0.422 nan 8.150 nan 0.000 0.469 178 N N 0.153 118.878 118.700 0.042 0.000 2.904 178 N HA 0.250 4.991 4.740 0.002 0.000 0.257 178 N C -2.551 173.010 175.510 0.086 0.000 1.363 178 N CA -1.309 51.803 53.050 0.103 0.000 0.856 178 N CB 0.965 39.555 38.487 0.172 0.000 1.166 178 N HN 0.059 nan 8.380 nan 0.000 0.499 179 P HA -0.106 nan 4.420 nan 0.000 0.219 179 P C 0.956 178.289 177.300 0.054 0.000 1.146 179 P CA 1.227 64.352 63.100 0.042 0.000 0.808 179 P CB 0.529 32.245 31.700 0.027 0.000 0.779 180 E N -2.306 117.941 120.200 0.078 0.000 2.371 180 E HA -0.062 4.289 4.350 0.002 0.000 0.194 180 E C 0.053 176.748 176.600 0.159 0.000 1.012 180 E CA 0.494 56.949 56.400 0.091 0.000 0.860 180 E CB -0.105 29.642 29.700 0.078 0.000 0.811 180 E HN 0.361 nan 8.360 nan 0.000 0.502 181 Y N 2.138 122.442 120.300 0.007 0.000 2.646 181 Y HA 0.176 4.727 4.550 0.002 0.000 0.334 181 Y C -0.811 175.097 175.900 0.012 0.000 1.004 181 Y CA -0.772 57.333 58.100 0.008 0.000 1.301 181 Y CB 0.541 38.997 38.460 -0.007 0.000 1.093 181 Y HN -0.264 nan 8.280 nan 0.000 0.530 182 Q N 6.518 126.182 119.800 -0.226 0.000 2.462 182 Q HA 0.163 4.504 4.340 0.002 0.000 0.247 182 Q C -1.008 174.782 176.000 -0.349 0.000 1.044 182 Q CA -0.667 55.005 55.803 -0.218 0.000 0.803 182 Q CB 1.356 30.040 28.738 -0.089 0.000 1.190 182 Q HN 0.714 nan 8.270 nan 0.000 0.507 183 F N 3.388 122.929 119.950 -0.681 0.000 2.543 183 F HA 0.015 4.544 4.527 0.002 0.000 0.375 183 F C 0.960 176.574 175.800 -0.310 0.000 1.075 183 F CA 0.461 58.050 58.000 -0.684 0.000 1.225 183 F CB 0.550 39.056 39.000 -0.823 0.000 1.099 183 F HN 0.369 nan 8.300 nan 0.000 0.561 184 K N 3.546 123.423 120.400 -0.872 0.000 2.533 184 K HA 0.409 4.730 4.320 0.002 0.000 0.202 184 K C 0.579 176.790 176.600 -0.647 0.000 1.096 184 K CA -0.152 55.809 56.287 -0.543 0.000 1.056 184 K CB 0.269 32.611 32.500 -0.263 0.000 0.890 184 K HN 0.646 nan 8.250 nan 0.000 0.552 185 G N 0.997 108.980 108.800 -1.361 0.000 2.504 185 G HA2 0.330 4.291 3.960 0.002 0.000 0.257 185 G HA3 0.330 4.291 3.960 0.002 0.000 0.257 185 G C -1.233 173.607 174.900 -0.102 0.000 1.451 185 G CA -0.550 44.159 45.100 -0.652 0.000 1.059 185 G HN 0.199 nan 8.290 nan 0.000 0.550 186 F N 0.962 121.000 119.950 0.146 0.000 2.507 186 F HA 0.612 5.140 4.527 0.002 0.000 0.325 186 F C 0.099 176.208 175.800 0.516 0.000 1.116 186 F CA -1.312 56.890 58.000 0.335 0.000 0.930 186 F CB 2.042 41.156 39.000 0.191 0.000 1.146 186 F HN 0.503 nan 8.300 nan 0.000 0.447 187 S N 5.060 120.692 115.700 -0.114 0.000 2.536 187 S HA 0.645 5.116 4.470 0.002 0.000 0.298 187 S C -1.863 172.544 174.600 -0.322 0.000 1.083 187 S CA -0.600 57.561 58.200 -0.064 0.000 0.995 187 S CB 1.925 65.268 63.200 0.238 0.000 1.058 187 S HN 0.769 nan 8.310 nan 0.000 0.488 188 W N 3.947 125.066 121.300 -0.301 0.000 2.631 188 W HA 0.534 5.196 4.660 0.002 0.000 0.321 188 W C -2.138 174.365 176.519 -0.026 0.000 1.004 188 W CA -1.801 55.377 57.345 -0.278 0.000 1.291 188 W CB 1.312 30.633 29.460 -0.232 0.000 1.300 188 W HN 0.728 nan 8.180 nan 0.000 0.422 189 L N 7.185 128.646 121.223 0.397 0.000 2.264 189 L HA 0.588 4.929 4.340 0.002 0.000 0.289 189 L C -1.036 175.960 176.870 0.211 0.000 1.044 189 L CA -0.361 54.653 54.840 0.291 0.000 0.807 189 L CB 1.261 43.562 42.059 0.402 0.000 1.192 189 L HN 0.081 nan 8.230 nan 0.000 0.425 190 V N 6.429 126.398 119.914 0.092 0.000 2.347 190 V HA 0.401 4.522 4.120 0.002 0.000 0.280 190 V C -0.626 175.638 176.094 0.283 0.000 1.021 190 V CA -0.427 61.942 62.300 0.115 0.000 0.847 190 V CB 0.934 32.726 31.823 -0.052 0.000 0.990 190 V HN 0.602 nan 8.190 nan 0.000 0.444 191 F N 3.971 124.020 119.950 0.166 0.000 2.507 191 F HA 0.820 5.348 4.527 0.002 0.000 0.328 191 F C 0.340 176.281 175.800 0.234 0.000 1.136 191 F CA -1.540 56.593 58.000 0.223 0.000 0.930 191 F CB 1.757 40.949 39.000 0.320 0.000 1.166 191 F HN 0.515 nan 8.300 nan 0.000 0.436 192 G N 5.619 114.542 108.800 0.205 0.000 2.422 192 G HA2 0.603 4.565 3.960 0.002 0.000 0.317 192 G HA3 0.603 4.565 3.960 0.002 0.000 0.317 192 G C -1.519 173.278 174.900 -0.172 0.000 1.210 192 G CA -0.551 44.560 45.100 0.018 0.000 0.930 192 G HN 0.960 nan 8.290 nan 0.000 0.468 193 V N 0.349 120.107 119.914 -0.259 0.000 3.159 193 V HA 0.732 4.853 4.120 0.002 0.000 0.308 193 V C -2.203 173.808 176.094 -0.139 0.000 1.190 193 V CA -2.059 60.098 62.300 -0.238 0.000 1.037 193 V CB 2.300 33.865 31.823 -0.431 0.000 1.060 193 V HN 0.390 nan 8.190 nan 0.000 0.437 194 P HA 0.071 nan 4.420 nan 0.000 0.220 194 P C 0.566 177.813 177.300 -0.088 0.000 1.152 194 P CA 1.701 64.766 63.100 -0.057 0.000 0.812 194 P CB 0.154 31.847 31.700 -0.011 0.000 0.792 195 T N -5.963 108.525 114.554 -0.110 0.000 2.841 195 T HA 0.369 4.720 4.350 0.002 0.000 0.296 195 T C 0.938 175.545 174.700 -0.156 0.000 1.166 195 T CA -0.361 61.673 62.100 -0.110 0.000 1.007 195 T CB 1.062 69.886 68.868 -0.074 0.000 1.253 195 T HN -0.318 nan 8.240 nan 0.000 0.511 196 T N 1.872 116.338 114.554 -0.146 0.000 2.788 196 T HA 0.059 4.410 4.350 0.002 0.000 0.268 196 T C -1.075 173.544 174.700 -0.136 0.000 1.044 196 T CA 1.629 63.623 62.100 -0.176 0.000 1.139 196 T CB -1.324 67.465 68.868 -0.132 0.000 0.867 196 T HN 0.536 nan 8.240 nan 0.000 0.454 197 P HA -0.023 nan 4.420 nan 0.000 0.219 197 P C 0.739 177.993 177.300 -0.076 0.000 1.146 197 P CA 1.066 64.124 63.100 -0.070 0.000 0.808 197 P CB -0.176 31.493 31.700 -0.051 0.000 0.779 198 N N -1.225 117.416 118.700 -0.099 0.000 2.398 198 N HA 0.077 4.819 4.740 0.002 0.000 0.188 198 N C 0.164 175.596 175.510 -0.130 0.000 1.122 198 N CA -0.087 52.904 53.050 -0.098 0.000 0.866 198 N CB -0.381 38.047 38.487 -0.099 0.000 0.970 198 N HN 0.123 nan 8.380 nan 0.000 0.462 199 I N 2.463 122.939 120.570 -0.158 0.000 2.577 199 I HA -0.035 4.136 4.170 0.002 0.000 0.299 199 I C -0.181 176.000 176.117 0.107 0.000 1.157 199 I CA -0.022 61.216 61.300 -0.103 0.000 1.418 199 I CB -0.238 37.640 38.000 -0.203 0.000 1.467 199 I HN 0.005 nan 8.210 nan 0.000 0.624 200 L N 7.799 129.161 121.223 0.232 0.000 2.513 200 L HA -0.013 4.328 4.340 0.002 0.000 0.272 200 L C 0.215 177.177 176.870 0.153 0.000 1.187 200 L CA -0.149 54.704 54.840 0.023 0.000 0.895 200 L CB -0.493 41.579 42.059 0.022 0.000 1.147 200 L HN 0.587 nan 8.230 nan 0.000 0.483 201 Y N 0.708 121.122 120.300 0.189 0.000 4.177 201 Y HA -0.330 4.221 4.550 0.002 0.000 0.227 201 Y C 1.705 177.766 175.900 0.269 0.000 1.154 201 Y CA 0.986 59.211 58.100 0.208 0.000 1.887 201 Y CB -1.921 36.661 38.460 0.204 0.000 1.594 201 Y HN 0.649 nan 8.280 nan 0.000 0.668 202 K N 0.728 121.316 120.400 0.313 0.000 2.059 202 K HA -0.291 4.030 4.320 0.002 0.000 0.212 202 K C 1.547 178.311 176.600 0.274 0.000 1.050 202 K CA 2.356 58.825 56.287 0.304 0.000 0.927 202 K CB -0.013 32.581 32.500 0.157 0.000 0.714 202 K HN 0.474 nan 8.250 nan 0.000 0.447 203 E N 0.569 120.889 120.200 0.201 0.000 2.077 203 E HA -0.149 4.202 4.350 0.002 0.000 0.193 203 E C 1.850 178.536 176.600 0.144 0.000 0.989 203 E CA 1.539 58.028 56.400 0.148 0.000 0.800 203 E CB 0.056 29.818 29.700 0.103 0.000 0.746 203 E HN 0.422 nan 8.360 nan 0.000 0.452 204 E N -0.096 120.215 120.200 0.185 0.000 2.112 204 E HA -0.057 4.294 4.350 0.002 0.000 0.190 204 E C 2.002 178.647 176.600 0.076 0.000 0.979 204 E CA 0.430 56.879 56.400 0.082 0.000 0.814 204 E CB -0.001 29.765 29.700 0.111 0.000 0.762 204 E HN 0.201 nan 8.360 nan 0.000 0.460 205 L N 0.895 122.284 121.223 0.277 0.000 2.093 205 L HA -0.182 4.159 4.340 0.002 0.000 0.208 205 L C 2.177 179.235 176.870 0.314 0.000 1.085 205 L CA 1.235 56.273 54.840 0.331 0.000 0.755 205 L CB -0.249 42.097 42.059 0.477 0.000 0.904 205 L HN 0.127 nan 8.230 nan 0.000 0.435 206 E N -0.331 120.024 120.200 0.259 0.000 2.158 206 E HA -0.215 4.136 4.350 0.002 0.000 0.191 206 E C 2.023 178.693 176.600 0.117 0.000 0.982 206 E CA 0.815 57.333 56.400 0.197 0.000 0.823 206 E CB 0.043 29.860 29.700 0.194 0.000 0.766 206 E HN 0.488 nan 8.360 nan 0.000 0.468 207 E N 1.507 121.753 120.200 0.076 0.000 2.106 207 E HA -0.197 4.154 4.350 0.002 0.000 0.192 207 E C 2.057 178.657 176.600 -0.001 0.000 0.984 207 E CA 0.882 57.292 56.400 0.017 0.000 0.806 207 E CB -0.123 29.567 29.700 -0.018 0.000 0.750 207 E HN 0.265 nan 8.360 nan 0.000 0.458 208 I N 1.213 121.775 120.570 -0.013 0.000 2.226 208 I HA -0.274 3.897 4.170 0.002 0.000 0.245 208 I C 2.970 179.122 176.117 0.057 0.000 1.100 208 I CA 1.482 62.746 61.300 -0.060 0.000 1.374 208 I CB -0.360 37.472 38.000 -0.280 0.000 1.057 208 I HN 0.269 nan 8.210 nan 0.000 0.413 209 Q N 0.389 120.332 119.800 0.238 0.000 2.170 209 Q HA -0.233 4.109 4.340 0.002 0.000 0.203 209 Q C 2.220 178.258 176.000 0.063 0.000 0.976 209 Q CA 1.242 57.182 55.803 0.227 0.000 0.858 209 Q CB 0.145 28.956 28.738 0.122 0.000 0.907 209 Q HN 0.476 nan 8.270 nan 0.000 0.433 210 Q N 0.286 120.105 119.800 0.031 0.000 2.123 210 Q HA -0.106 4.235 4.340 0.002 0.000 0.199 210 Q C 1.756 177.711 176.000 -0.075 0.000 0.966 210 Q CA 1.144 56.936 55.803 -0.017 0.000 0.845 210 Q CB 0.041 28.771 28.738 -0.013 0.000 0.907 210 Q HN 0.294 nan 8.270 nan 0.000 0.439 211 K N -0.657 119.676 120.400 -0.111 0.000 2.103 211 K HA -0.086 4.235 4.320 0.002 0.000 0.204 211 K C 0.137 176.431 176.600 -0.510 0.000 1.052 211 K CA 0.857 56.955 56.287 -0.316 0.000 0.945 211 K CB 0.258 32.565 32.500 -0.322 0.000 0.722 211 K HN 0.086 nan 8.250 nan 0.000 0.443 212 Y N -0.212 120.020 120.300 -0.114 0.000 2.470 212 Y HA 0.194 4.745 4.550 0.002 0.000 0.352 212 Y C -2.061 173.815 175.900 -0.040 0.000 0.967 212 Y CA -2.121 55.913 58.100 -0.110 0.000 1.121 212 Y CB 1.112 39.359 38.460 -0.356 0.000 1.149 212 Y HN 0.053 nan 8.280 nan 0.000 0.641 213 P HA -0.092 nan 4.420 nan 0.000 0.226 213 P C 0.389 177.735 177.300 0.076 0.000 1.153 213 P CA 1.425 64.549 63.100 0.041 0.000 0.777 213 P CB 0.636 32.330 31.700 -0.010 0.000 0.794 214 D N -0.701 119.772 120.400 0.123 0.000 2.367 214 D HA 0.032 4.673 4.640 0.002 0.000 0.207 214 D C 0.993 177.470 176.300 0.295 0.000 1.034 214 D CA 0.525 54.602 54.000 0.128 0.000 0.861 214 D CB -0.075 40.771 40.800 0.077 0.000 0.943 214 D HN 0.294 nan 8.370 nan 0.000 0.515 215 N N -0.813 118.129 118.700 0.403 0.000 2.227 215 N HA 0.076 4.818 4.740 0.002 0.000 0.196 215 N C -0.560 175.331 175.510 0.636 0.000 1.142 215 N CA -0.129 53.274 53.050 0.588 0.000 0.887 215 N CB 0.974 39.838 38.487 0.628 0.000 1.022 215 N HN -0.068 nan 8.380 nan 0.000 0.500 216 F N 1.425 121.481 119.950 0.176 0.000 2.562 216 F HA 0.477 5.005 4.527 0.002 0.000 0.319 216 F C -1.009 174.783 175.800 -0.013 0.000 1.154 216 F CA -1.332 56.655 58.000 -0.022 0.000 0.931 216 F CB 1.243 40.080 39.000 -0.273 0.000 1.198 216 F HN -0.305 nan 8.300 nan 0.000 0.444 217 R N 5.972 126.054 120.500 -0.696 0.000 2.445 217 R HA 0.732 5.074 4.340 0.002 0.000 0.308 217 R C -2.107 173.557 176.300 -1.059 0.000 0.961 217 R CA -0.872 54.757 56.100 -0.785 0.000 0.862 217 R CB 1.536 31.386 30.300 -0.749 0.000 1.144 217 R HN 0.711 nan 8.270 nan 0.000 0.447 218 L N 3.348 124.086 121.223 -0.808 0.000 2.305 218 L HA 0.502 4.843 4.340 0.002 0.000 0.284 218 L C -1.338 175.334 176.870 -0.331 0.000 1.013 218 L CA 0.178 54.680 54.840 -0.564 0.000 0.819 218 L CB 2.174 43.933 42.059 -0.500 0.000 1.227 218 L HN 0.662 nan 8.230 nan 0.000 0.417 219 T N 4.677 119.155 114.554 -0.126 0.000 2.841 219 T HA 0.522 4.873 4.350 0.002 0.000 0.285 219 T C -1.132 173.574 174.700 0.010 0.000 0.991 219 T CA -0.173 61.921 62.100 -0.010 0.000 0.966 219 T CB 0.615 69.637 68.868 0.256 0.000 0.962 219 T HN 0.238 nan 8.240 nan 0.000 0.438 220 Y N 1.208 121.608 120.300 0.167 0.000 2.361 220 Y HA 0.650 5.201 4.550 0.002 0.000 0.332 220 Y C 0.329 176.280 175.900 0.085 0.000 1.101 220 Y CA -1.579 56.596 58.100 0.125 0.000 1.137 220 Y CB 1.348 39.855 38.460 0.078 0.000 1.207 220 Y HN 0.742 nan 8.280 nan 0.000 0.463 221 A N 4.403 127.355 122.820 0.219 0.000 2.323 221 A HA 0.703 5.025 4.320 0.002 0.000 0.305 221 A C -0.989 176.590 177.584 -0.008 0.000 1.275 221 A CA -0.541 51.553 52.037 0.094 0.000 0.804 221 A CB -0.405 18.652 19.000 0.096 0.000 1.152 221 A HN 0.738 nan 8.150 nan 0.000 0.487 222 I N 3.203 123.744 120.570 -0.048 0.000 2.371 222 I HA 0.132 4.303 4.170 0.002 0.000 0.282 222 I C 1.509 177.535 176.117 -0.152 0.000 1.031 222 I CA -0.308 60.924 61.300 -0.112 0.000 1.180 222 I CB 1.690 39.623 38.000 -0.111 0.000 1.336 222 I HN 0.742 nan 8.210 nan 0.000 0.467 223 S N 5.217 120.791 115.700 -0.211 0.000 2.399 223 S HA -0.088 4.383 4.470 0.002 0.000 0.231 223 S C 1.722 176.203 174.600 -0.198 0.000 1.022 223 S CA 0.668 58.663 58.200 -0.340 0.000 0.983 223 S CB -0.052 62.879 63.200 -0.448 0.000 0.803 223 S HN 0.567 nan 8.310 nan 0.000 0.480 224 R N 1.087 121.516 120.500 -0.117 0.000 2.310 224 R HA 0.302 4.643 4.340 0.002 0.000 0.202 224 R C 0.831 177.093 176.300 -0.064 0.000 0.933 224 R CA 0.468 56.524 56.100 -0.073 0.000 1.054 224 R CB -0.320 29.952 30.300 -0.047 0.000 0.985 224 R HN 0.672 nan 8.270 nan 0.000 0.489 225 E N -0.229 119.926 120.200 -0.075 0.000 2.572 225 E HA 0.124 4.475 4.350 0.002 0.000 0.220 225 E C -0.271 176.301 176.600 -0.047 0.000 0.945 225 E CA 0.062 56.429 56.400 -0.054 0.000 1.070 225 E CB 0.918 30.586 29.700 -0.054 0.000 1.090 225 E HN 0.168 nan 8.360 nan 0.000 0.506 226 Q N 0.556 120.317 119.800 -0.066 0.000 2.389 226 Q HA 0.404 4.746 4.340 0.002 0.000 0.277 226 Q C -1.037 174.918 176.000 -0.075 0.000 1.082 226 Q CA -0.974 54.798 55.803 -0.053 0.000 0.810 226 Q CB 2.180 30.895 28.738 -0.037 0.000 1.374 226 Q HN -0.227 nan 8.270 nan 0.000 0.422 227 K N 1.851 122.223 120.400 -0.047 0.000 2.270 227 K HA 0.341 4.662 4.320 0.002 0.000 0.255 227 K C -0.433 176.151 176.600 -0.027 0.000 0.936 227 K CA -0.758 55.502 56.287 -0.044 0.000 0.809 227 K CB 1.363 33.848 32.500 -0.024 0.000 1.131 227 K HN 0.718 nan 8.250 nan 0.000 0.427 228 N N 1.173 119.860 118.700 -0.023 0.000 2.317 228 N HA 0.147 4.888 4.740 0.002 0.000 0.245 228 N C -2.008 173.504 175.510 0.004 0.000 1.294 228 N CA -1.011 52.039 53.050 0.000 0.000 0.924 228 N CB -0.222 38.277 38.487 0.019 0.000 1.186 228 N HN 0.127 nan 8.380 nan 0.000 0.495 229 P HA -0.074 nan 4.420 nan 0.000 0.222 229 P C 0.365 177.670 177.300 0.007 0.000 1.147 229 P CA 1.277 64.379 63.100 0.004 0.000 0.790 229 P CB 0.137 31.837 31.700 0.001 0.000 0.780 230 Q N -1.883 117.924 119.800 0.013 0.000 2.403 230 Q HA 0.300 4.641 4.340 0.002 0.000 0.203 230 Q C 1.494 177.503 176.000 0.015 0.000 0.932 230 Q CA 0.833 56.645 55.803 0.015 0.000 0.945 230 Q CB -0.421 28.330 28.738 0.022 0.000 1.045 230 Q HN 0.200 nan 8.270 nan 0.000 0.511 231 G N -0.990 107.817 108.800 0.012 0.000 2.194 231 G HA2 -0.211 3.750 3.960 0.002 0.000 0.236 231 G HA3 -0.211 3.750 3.960 0.002 0.000 0.236 231 G C 0.474 175.381 174.900 0.011 0.000 0.987 231 G CA -0.385 44.721 45.100 0.009 0.000 0.635 231 G HN 0.602 nan 8.290 nan 0.000 0.520 232 G N -0.322 108.491 108.800 0.022 0.000 2.616 232 G HA2 0.544 4.505 3.960 0.002 0.000 0.268 232 G HA3 0.544 4.505 3.960 0.002 0.000 0.268 232 G C 0.306 175.201 174.900 -0.009 0.000 1.213 232 G CA -0.519 44.603 45.100 0.036 0.000 0.926 232 G HN 0.521 nan 8.290 nan 0.000 0.523 233 R N -0.706 119.774 120.500 -0.034 0.000 2.623 233 R HA 0.081 4.422 4.340 0.002 0.000 0.271 233 R C 0.277 176.328 176.300 -0.414 0.000 1.043 233 R CA -0.261 55.703 56.100 -0.227 0.000 1.083 233 R CB 0.441 30.565 30.300 -0.294 0.000 0.974 233 R HN 0.438 nan 8.270 nan 0.000 0.436 234 M N 3.618 122.981 119.600 -0.396 0.000 2.194 234 M HA 0.134 4.615 4.480 0.002 0.000 0.347 234 M C -1.529 174.469 176.300 -0.504 0.000 1.439 234 M CA 0.581 55.701 55.300 -0.299 0.000 1.131 234 M CB 0.173 32.690 32.600 -0.137 0.000 1.733 234 M HN 0.350 nan 8.290 nan 0.000 0.467 235 Y N 3.328 123.649 120.300 0.035 0.000 2.650 235 Y HA 0.403 4.954 4.550 0.001 0.000 0.331 235 Y C 1.027 176.959 175.900 0.053 0.000 1.082 235 Y CA -0.854 57.269 58.100 0.037 0.000 1.171 235 Y CB 0.679 39.156 38.460 0.029 0.000 1.326 235 Y HN 0.674 nan 8.280 nan 0.000 0.513 236 I N 0.968 121.687 120.570 0.248 0.000 2.361 236 I HA -0.294 3.877 4.170 0.002 0.000 0.251 236 I C 2.110 178.308 176.117 0.135 0.000 1.133 236 I CA 1.516 62.917 61.300 0.169 0.000 1.413 236 I CB -0.112 37.985 38.000 0.162 0.000 1.073 236 I HN 0.766 nan 8.210 nan 0.000 0.424 237 Q N -0.115 119.771 119.800 0.142 0.000 2.224 237 Q HA -0.219 4.122 4.340 0.002 0.000 0.203 237 Q C 1.221 177.276 176.000 0.092 0.000 0.970 237 Q CA 1.431 57.295 55.803 0.102 0.000 0.865 237 Q CB -0.616 28.175 28.738 0.087 0.000 0.922 237 Q HN 0.549 nan 8.270 nan 0.000 0.445 238 D N 0.889 121.359 120.400 0.117 0.000 2.144 238 D HA -0.074 4.567 4.640 0.002 0.000 0.200 238 D C 1.998 178.345 176.300 0.079 0.000 0.978 238 D CA 0.638 54.690 54.000 0.087 0.000 0.833 238 D CB 0.033 40.885 40.800 0.087 0.000 0.961 238 D HN 0.170 nan 8.370 nan 0.000 0.470 239 R N 0.735 121.302 120.500 0.111 0.000 2.090 239 R HA -0.018 4.323 4.340 0.002 0.000 0.228 239 R C 2.419 178.826 176.300 0.179 0.000 1.110 239 R CA 0.272 56.473 56.100 0.169 0.000 0.973 239 R CB -0.872 29.542 30.300 0.190 0.000 0.869 239 R HN 0.150 nan 8.270 nan 0.000 0.440 240 V N 1.175 121.140 119.914 0.085 0.000 2.427 240 V HA -0.174 3.947 4.120 0.002 0.000 0.248 240 V C 2.500 178.612 176.094 0.030 0.000 1.051 240 V CA 1.733 64.051 62.300 0.029 0.000 1.048 240 V CB -0.755 31.072 31.823 0.006 0.000 0.666 240 V HN 0.281 nan 8.190 nan 0.000 0.456 241 A N -0.320 122.514 122.820 0.024 0.000 1.902 241 A HA -0.264 4.057 4.320 0.002 0.000 0.217 241 A C 2.289 179.861 177.584 -0.019 0.000 1.181 241 A CA 1.900 53.936 52.037 -0.001 0.000 0.623 241 A CB -0.494 18.508 19.000 0.004 0.000 0.818 241 A HN 0.617 nan 8.150 nan 0.000 0.443 242 E N -0.923 119.253 120.200 -0.040 0.000 2.153 242 E HA -0.218 4.133 4.350 0.002 0.000 0.194 242 E C 0.609 177.037 176.600 -0.286 0.000 0.988 242 E CA 1.231 57.526 56.400 -0.174 0.000 0.811 242 E CB -0.085 29.474 29.700 -0.235 0.000 0.746 242 E HN 0.842 nan 8.360 nan 0.000 0.466 243 H N -1.542 117.573 119.070 0.075 0.000 2.512 243 H HA 0.362 4.920 4.556 0.002 0.000 0.276 243 H C 1.038 176.410 175.328 0.073 0.000 1.126 243 H CA 0.247 56.372 56.048 0.128 0.000 1.060 243 H CB 1.073 30.960 29.762 0.208 0.000 1.646 243 H HN 0.196 nan 8.280 nan 0.000 0.571 244 A N 0.474 123.351 122.820 0.095 0.000 1.940 244 A HA -0.203 4.118 4.320 0.002 0.000 0.219 244 A C 1.680 179.326 177.584 0.103 0.000 1.176 244 A CA 1.964 54.028 52.037 0.044 0.000 0.631 244 A CB -0.083 18.903 19.000 -0.024 0.000 0.814 244 A HN 0.295 nan 8.150 nan 0.000 0.446 245 D N -0.416 120.062 120.400 0.129 0.000 2.117 245 D HA -0.120 4.521 4.640 0.002 0.000 0.198 245 D C 2.282 178.713 176.300 0.219 0.000 0.982 245 D CA 1.503 55.610 54.000 0.179 0.000 0.828 245 D CB -0.419 40.461 40.800 0.132 0.000 0.967 245 D HN 0.654 nan 8.370 nan 0.000 0.464 246 Q N 0.048 119.994 119.800 0.242 0.000 2.079 246 Q HA -0.036 4.305 4.340 0.002 0.000 0.200 246 Q C 2.488 178.667 176.000 0.298 0.000 0.974 246 Q CA 0.692 56.670 55.803 0.292 0.000 0.840 246 Q CB -0.077 28.929 28.738 0.447 0.000 0.898 246 Q HN 0.281 nan 8.270 nan 0.000 0.430 247 L N -0.104 121.266 121.223 0.244 0.000 2.046 247 L HA -0.167 4.174 4.340 0.002 0.000 0.208 247 L C 2.347 179.308 176.870 0.153 0.000 1.077 247 L CA 1.098 56.023 54.840 0.142 0.000 0.747 247 L CB -0.574 41.472 42.059 -0.022 0.000 0.896 247 L HN 0.523 nan 8.230 nan 0.000 0.432 248 W N 1.241 122.517 121.300 -0.039 0.000 2.358 248 W HA -0.226 4.435 4.660 0.002 0.000 0.303 248 W C 2.188 178.703 176.519 -0.007 0.000 1.208 248 W CA 1.356 58.645 57.345 -0.093 0.000 1.274 248 W CB -0.067 29.302 29.460 -0.152 0.000 1.138 248 W HN 0.263 nan 8.180 nan 0.000 0.515 249 Q N 0.648 120.326 119.800 -0.203 0.000 2.119 249 Q HA -0.198 4.143 4.340 0.002 0.000 0.201 249 Q C 2.439 178.341 176.000 -0.163 0.000 0.972 249 Q CA 1.951 57.594 55.803 -0.266 0.000 0.847 249 Q CB -0.502 28.205 28.738 -0.052 0.000 0.903 249 Q HN 0.360 nan 8.270 nan 0.000 0.433 250 L N 0.088 121.315 121.223 0.008 0.000 2.046 250 L HA -0.182 4.160 4.340 0.002 0.000 0.208 250 L C 2.208 179.117 176.870 0.065 0.000 1.077 250 L CA 0.946 55.850 54.840 0.106 0.000 0.747 250 L CB -0.310 41.918 42.059 0.282 0.000 0.896 250 L HN 0.258 nan 8.230 nan 0.000 0.432 251 I N -0.323 120.257 120.570 0.017 0.000 2.454 251 I HA -0.264 3.907 4.170 0.002 0.000 0.254 251 I C 2.336 178.452 176.117 -0.002 0.000 1.156 251 I CA 1.176 62.532 61.300 0.094 0.000 1.433 251 I CB -0.188 37.945 38.000 0.221 0.000 1.082 251 I HN 0.208 nan 8.210 nan 0.000 0.432 252 K N 0.295 120.507 120.400 -0.313 0.000 2.283 252 K HA -0.104 4.218 4.320 0.002 0.000 0.202 252 K C 0.929 177.512 176.600 -0.028 0.000 1.048 252 K CA 0.189 56.319 56.287 -0.261 0.000 0.948 252 K CB -0.277 31.911 32.500 -0.520 0.000 0.742 252 K HN 0.226 nan 8.250 nan 0.000 0.458 253 N N 2.389 121.086 118.700 -0.004 0.000 2.454 253 N HA -0.100 4.641 4.740 0.002 0.000 0.260 253 N C 0.898 176.457 175.510 0.081 0.000 1.218 253 N CA 0.371 53.450 53.050 0.049 0.000 0.904 253 N CB 1.027 39.560 38.487 0.077 0.000 1.065 253 N HN 0.217 nan 8.380 nan 0.000 0.462 254 Q N 2.950 122.792 119.800 0.070 0.000 2.368 254 Q HA -0.113 4.228 4.340 0.002 0.000 0.210 254 Q C 0.198 176.252 176.000 0.089 0.000 0.982 254 Q CA 1.250 57.092 55.803 0.064 0.000 0.884 254 Q CB 0.054 28.823 28.738 0.051 0.000 0.933 254 Q HN 0.467 nan 8.270 nan 0.000 0.460 255 K N 0.684 121.160 120.400 0.127 0.000 2.373 255 K HA 0.175 4.496 4.320 0.002 0.000 0.202 255 K C -0.217 176.561 176.600 0.295 0.000 1.025 255 K CA 0.073 56.479 56.287 0.199 0.000 1.115 255 K CB 1.015 33.614 32.500 0.165 0.000 0.858 255 K HN 0.077 nan 8.250 nan 0.000 0.525 256 T N 1.697 116.391 114.554 0.234 0.000 2.832 256 T HA 0.188 4.539 4.350 0.002 0.000 0.296 256 T C -0.575 174.280 174.700 0.257 0.000 0.968 256 T CA -0.055 62.215 62.100 0.284 0.000 1.107 256 T CB 0.474 69.483 68.868 0.235 0.000 0.916 256 T HN 0.103 nan 8.240 nan 0.000 0.517 257 H N 0.905 120.098 119.070 0.205 0.000 2.524 257 H HA 0.547 5.104 4.556 0.002 0.000 0.353 257 H C 0.016 175.400 175.328 0.093 0.000 1.136 257 H CA -0.332 55.810 56.048 0.157 0.000 1.193 257 H CB 1.419 31.294 29.762 0.187 0.000 1.558 257 H HN 0.475 nan 8.280 nan 0.000 0.515 258 T N 2.968 117.534 114.554 0.020 0.000 2.829 258 T HA 0.418 4.769 4.350 0.002 0.000 0.280 258 T C -1.108 173.293 174.700 -0.499 0.000 0.999 258 T CA -0.674 61.338 62.100 -0.146 0.000 0.983 258 T CB 0.512 69.245 68.868 -0.224 0.000 0.968 258 T HN 0.336 nan 8.240 nan 0.000 0.446 259 Y N 1.720 121.936 120.300 -0.141 0.000 2.391 259 Y HA 0.630 5.181 4.550 0.002 0.000 0.341 259 Y C -0.049 175.771 175.900 -0.133 0.000 0.965 259 Y CA -1.175 56.859 58.100 -0.110 0.000 1.067 259 Y CB 1.289 39.747 38.460 -0.004 0.000 1.199 259 Y HN 0.454 nan 8.280 nan 0.000 0.450 260 I N 3.520 124.067 120.570 -0.038 0.000 2.418 260 I HA 0.491 4.663 4.170 0.002 0.000 0.287 260 I C -1.011 175.136 176.117 0.049 0.000 1.008 260 I CA -0.609 60.679 61.300 -0.019 0.000 1.104 260 I CB 1.554 39.506 38.000 -0.081 0.000 1.264 260 I HN 0.610 nan 8.210 nan 0.000 0.438 261 C N 4.880 124.216 119.300 0.061 0.000 2.880 261 C HA 0.966 5.427 4.460 0.002 0.000 0.320 261 C C 0.058 175.050 174.990 0.003 0.000 1.176 261 C CA 0.341 59.393 59.018 0.058 0.000 1.390 261 C CB 0.812 28.616 27.740 0.106 0.000 1.846 261 C HN 1.100 nan 8.230 nan 0.000 0.478 262 G N 3.566 112.268 108.800 -0.162 0.000 2.362 262 G HA2 0.237 4.198 3.960 0.002 0.000 0.288 262 G HA3 0.237 4.198 3.960 0.002 0.000 0.288 262 G C -1.626 172.841 174.900 -0.722 0.000 1.305 262 G CA -0.846 44.066 45.100 -0.314 0.000 0.910 262 G HN 0.902 nan 8.290 nan 0.000 0.518 263 L N 0.829 121.741 121.223 -0.518 0.000 2.461 263 L HA 0.325 4.666 4.340 0.002 0.000 0.272 263 L C 1.674 178.403 176.870 -0.235 0.000 1.197 263 L CA -0.423 54.168 54.840 -0.415 0.000 0.836 263 L CB 0.475 42.436 42.059 -0.163 0.000 1.105 263 L HN 0.599 nan 8.230 nan 0.000 0.477 264 R N 1.081 121.480 120.500 -0.168 0.000 2.698 264 R HA 0.180 4.521 4.340 0.002 0.000 0.266 264 R C 0.793 177.056 176.300 -0.063 0.000 1.026 264 R CA 1.114 57.163 56.100 -0.085 0.000 1.102 264 R CB 0.295 30.568 30.300 -0.044 0.000 0.978 264 R HN 0.919 nan 8.270 nan 0.000 0.436 265 G N 2.991 111.769 108.800 -0.037 0.000 2.260 265 G HA2 -0.222 3.739 3.960 0.002 0.000 0.179 265 G HA3 -0.222 3.739 3.960 0.002 0.000 0.179 265 G C 0.677 175.562 174.900 -0.026 0.000 1.002 265 G CA 0.310 45.388 45.100 -0.036 0.000 0.677 265 G HN 0.617 nan 8.290 nan 0.000 0.486 266 M N -0.527 119.069 119.600 -0.006 0.000 2.435 266 M HA 0.434 4.915 4.480 0.002 0.000 0.265 266 M C 1.740 178.079 176.300 0.065 0.000 1.104 266 M CA 1.485 56.798 55.300 0.022 0.000 1.140 266 M CB -0.422 32.197 32.600 0.031 0.000 1.372 266 M HN 0.148 nan 8.290 nan 0.000 0.456 267 E N 1.579 121.829 120.200 0.084 0.000 2.106 267 E HA -0.176 4.175 4.350 0.002 0.000 0.192 267 E C 1.963 178.648 176.600 0.142 0.000 0.984 267 E CA 1.316 57.805 56.400 0.149 0.000 0.806 267 E CB -0.082 29.716 29.700 0.164 0.000 0.750 267 E HN 0.636 nan 8.360 nan 0.000 0.458 268 E N 0.247 120.501 120.200 0.090 0.000 2.085 268 E HA -0.169 4.183 4.350 0.002 0.000 0.194 268 E C 2.135 178.778 176.600 0.071 0.000 0.994 268 E CA 1.241 57.685 56.400 0.074 0.000 0.801 268 E CB -0.137 29.587 29.700 0.041 0.000 0.743 268 E HN 0.278 nan 8.360 nan 0.000 0.453 269 G N 0.789 109.625 108.800 0.059 0.000 2.408 269 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 269 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 269 G C 1.563 176.499 174.900 0.061 0.000 1.150 269 G CA 0.577 45.708 45.100 0.051 0.000 0.776 269 G HN 0.222 nan 8.290 nan 0.000 0.542 270 I N 0.880 121.506 120.570 0.094 0.000 2.226 270 I HA -0.115 4.056 4.170 0.002 0.000 0.245 270 I C 2.199 178.371 176.117 0.092 0.000 1.100 270 I CA 1.036 62.400 61.300 0.108 0.000 1.374 270 I CB -0.090 38.022 38.000 0.187 0.000 1.057 270 I HN 0.030 nan 8.210 nan 0.000 0.413 271 D N 0.969 121.469 120.400 0.167 0.000 2.117 271 D HA -0.114 4.527 4.640 0.002 0.000 0.198 271 D C 2.271 178.621 176.300 0.083 0.000 0.982 271 D CA 1.483 55.616 54.000 0.223 0.000 0.828 271 D CB -0.126 40.844 40.800 0.282 0.000 0.967 271 D HN 0.320 nan 8.370 nan 0.000 0.464 272 A N 0.975 123.825 122.820 0.050 0.000 1.933 272 A HA -0.048 4.273 4.320 0.002 0.000 0.218 272 A C 2.288 179.841 177.584 -0.051 0.000 1.175 272 A CA 2.139 54.181 52.037 0.008 0.000 0.628 272 A CB -0.586 18.423 19.000 0.014 0.000 0.814 272 A HN 0.236 nan 8.150 nan 0.000 0.444 273 A N -0.348 122.433 122.820 -0.065 0.000 1.873 273 A HA 0.038 4.359 4.320 0.002 0.000 0.215 273 A C 2.133 179.597 177.584 -0.200 0.000 1.186 273 A CA 1.386 53.366 52.037 -0.096 0.000 0.616 273 A CB -0.536 18.430 19.000 -0.057 0.000 0.823 273 A HN 0.452 nan 8.150 nan 0.000 0.442 274 L N -0.820 120.196 121.223 -0.345 0.000 2.156 274 L HA -0.093 4.248 4.340 0.002 0.000 0.208 274 L C 2.828 179.290 176.870 -0.680 0.000 1.095 274 L CA 1.198 55.640 54.840 -0.664 0.000 0.770 274 L CB -0.341 40.951 42.059 -1.278 0.000 0.914 274 L HN 0.474 nan 8.230 nan 0.000 0.439 275 S N -0.075 115.387 115.700 -0.396 0.000 2.368 275 S HA -0.162 4.309 4.470 0.002 0.000 0.225 275 S C 2.143 176.616 174.600 -0.212 0.000 1.030 275 S CA 1.273 59.381 58.200 -0.153 0.000 0.999 275 S CB -0.017 63.197 63.200 0.023 0.000 0.844 275 S HN 0.448 nan 8.310 nan 0.000 0.459 276 A N 1.155 123.862 122.820 -0.188 0.000 1.930 276 A HA 0.233 4.554 4.320 0.002 0.000 0.217 276 A C 2.408 179.862 177.584 -0.216 0.000 1.175 276 A CA 1.746 53.687 52.037 -0.160 0.000 0.627 276 A CB -1.245 17.692 19.000 -0.106 0.000 0.815 276 A HN 0.688 nan 8.150 nan 0.000 0.443 277 A N -0.028 122.620 122.820 -0.286 0.000 1.858 277 A HA 0.164 4.486 4.320 0.002 0.000 0.216 277 A C 2.513 179.723 177.584 -0.623 0.000 1.190 277 A CA 2.123 53.967 52.037 -0.321 0.000 0.617 277 A CB -1.069 17.792 19.000 -0.232 0.000 0.827 277 A HN 1.058 nan 8.150 nan 0.000 0.443 278 A N -0.333 121.863 122.820 -1.041 0.000 1.969 278 A HA 0.231 4.552 4.320 0.002 0.000 0.218 278 A C 2.417 179.643 177.584 -0.598 0.000 1.169 278 A CA 1.804 52.971 52.037 -1.451 0.000 0.635 278 A CB -0.879 17.174 19.000 -1.579 0.000 0.810 278 A HN 1.075 nan 8.150 nan 0.000 0.445 279 A N -0.101 122.496 122.820 -0.372 0.000 2.070 279 A HA -0.129 4.192 4.320 0.002 0.000 0.220 279 A C 1.990 179.496 177.584 -0.130 0.000 1.159 279 A CA 1.635 53.557 52.037 -0.191 0.000 0.656 279 A CB -0.391 18.526 19.000 -0.137 0.000 0.800 279 A HN 0.549 nan 8.150 nan 0.000 0.453 280 K N -0.385 119.931 120.400 -0.140 0.000 2.280 280 K HA -0.101 4.220 4.320 0.002 0.000 0.202 280 K C 0.744 177.333 176.600 -0.018 0.000 1.047 280 K CA 1.342 57.592 56.287 -0.063 0.000 0.942 280 K CB -0.025 32.449 32.500 -0.044 0.000 0.739 280 K HN 0.586 nan 8.250 nan 0.000 0.457 281 E N -0.537 119.652 120.200 -0.019 0.000 2.569 281 E HA 0.105 4.456 4.350 0.002 0.000 0.205 281 E C 0.087 176.709 176.600 0.038 0.000 1.006 281 E CA -0.110 56.323 56.400 0.055 0.000 0.985 281 E CB 1.069 30.874 29.700 0.176 0.000 1.060 281 E HN 0.360 nan 8.360 nan 0.000 0.460 282 G N 1.055 109.850 108.800 -0.007 0.000 2.198 282 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 282 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 282 G C 0.081 174.983 174.900 0.003 0.000 1.025 282 G CA 0.231 45.331 45.100 -0.001 0.000 0.769 282 G HN 0.192 nan 8.290 nan 0.000 0.507 283 V N 1.096 120.985 119.914 -0.043 0.000 2.417 283 V HA 0.675 4.796 4.120 0.002 0.000 0.291 283 V C 0.757 176.800 176.094 -0.085 0.000 1.024 283 V CA -0.035 62.245 62.300 -0.035 0.000 0.861 283 V CB 1.886 33.677 31.823 -0.053 0.000 0.985 283 V HN 0.704 nan 8.190 nan 0.000 0.436 284 T N 2.126 116.670 114.554 -0.016 0.000 2.739 284 T HA 0.096 4.447 4.350 0.002 0.000 0.298 284 T C 0.959 175.664 174.700 0.009 0.000 0.929 284 T CA -0.436 61.653 62.100 -0.019 0.000 1.014 284 T CB 0.368 69.223 68.868 -0.020 0.000 0.914 284 T HN 0.866 nan 8.240 nan 0.000 0.509 285 W N 3.871 125.055 121.300 -0.195 0.000 2.338 285 W HA -0.270 4.391 4.660 0.002 0.000 0.304 285 W C 1.814 178.267 176.519 -0.110 0.000 1.212 285 W CA 1.591 58.819 57.345 -0.195 0.000 1.264 285 W CB -0.507 28.789 29.460 -0.273 0.000 1.142 285 W HN 0.850 nan 8.180 nan 0.000 0.512 286 S N 0.313 115.789 115.700 -0.373 0.000 2.400 286 S HA -0.238 4.233 4.470 0.002 0.000 0.232 286 S C 1.306 175.665 174.600 -0.402 0.000 1.025 286 S CA 1.753 59.672 58.200 -0.468 0.000 0.993 286 S CB -0.728 62.338 63.200 -0.222 0.000 0.808 286 S HN 0.224 nan 8.310 nan 0.000 0.478 287 D N 0.175 120.429 120.400 -0.243 0.000 2.137 287 D HA 0.003 4.644 4.640 0.002 0.000 0.202 287 D C 1.656 177.844 176.300 -0.186 0.000 0.970 287 D CA 0.990 54.886 54.000 -0.172 0.000 0.837 287 D CB -0.532 40.223 40.800 -0.076 0.000 0.981 287 D HN 0.520 nan 8.370 nan 0.000 0.475 288 Y N 1.682 121.821 120.300 -0.269 0.000 2.181 288 Y HA -0.232 4.320 4.550 0.002 0.000 0.288 288 Y C 2.538 178.175 175.900 -0.439 0.000 1.146 288 Y CA 1.857 59.836 58.100 -0.202 0.000 1.164 288 Y CB 0.024 38.518 38.460 0.057 0.000 0.982 288 Y HN -0.058 nan 8.280 nan 0.000 0.515 289 Q N 0.228 119.565 119.800 -0.772 0.000 2.119 289 Q HA -0.214 4.127 4.340 0.002 0.000 0.201 289 Q C 2.056 177.676 176.000 -0.633 0.000 0.972 289 Q CA 1.662 56.809 55.803 -1.094 0.000 0.847 289 Q CB -0.061 27.598 28.738 -1.798 0.000 0.903 289 Q HN 0.435 nan 8.270 nan 0.000 0.433 290 K N 0.269 120.384 120.400 -0.475 0.000 2.063 290 K HA -0.168 4.153 4.320 0.002 0.000 0.208 290 K C 1.673 178.123 176.600 -0.250 0.000 1.048 290 K CA 1.595 57.701 56.287 -0.301 0.000 0.928 290 K CB 0.017 32.378 32.500 -0.231 0.000 0.713 290 K HN 0.290 nan 8.250 nan 0.000 0.442 291 D N 0.825 121.055 120.400 -0.283 0.000 2.144 291 D HA -0.099 4.543 4.640 0.002 0.000 0.200 291 D C 1.931 178.079 176.300 -0.253 0.000 0.978 291 D CA 0.825 54.670 54.000 -0.258 0.000 0.833 291 D CB -0.093 40.522 40.800 -0.310 0.000 0.961 291 D HN 0.130 nan 8.370 nan 0.000 0.470 292 L N 0.673 121.719 121.223 -0.294 0.000 2.046 292 L HA -0.164 4.177 4.340 0.002 0.000 0.208 292 L C 2.354 179.157 176.870 -0.112 0.000 1.077 292 L CA 1.166 55.898 54.840 -0.179 0.000 0.747 292 L CB -0.217 41.793 42.059 -0.083 0.000 0.896 292 L HN -0.003 nan 8.230 nan 0.000 0.432 293 K N 0.139 120.471 120.400 -0.113 0.000 2.026 293 K HA -0.213 4.108 4.320 0.002 0.000 0.208 293 K C 2.162 178.709 176.600 -0.089 0.000 1.048 293 K CA 1.278 57.528 56.287 -0.061 0.000 0.929 293 K CB -0.115 32.354 32.500 -0.051 0.000 0.713 293 K HN 0.071 nan 8.250 nan 0.000 0.439 294 K N 0.725 121.062 120.400 -0.104 0.000 2.103 294 K HA -0.114 4.207 4.320 0.002 0.000 0.207 294 K C 1.810 178.362 176.600 -0.081 0.000 1.048 294 K CA 1.368 57.603 56.287 -0.086 0.000 0.930 294 K CB -0.053 32.390 32.500 -0.096 0.000 0.716 294 K HN 0.179 nan 8.250 nan 0.000 0.444 295 A N -0.558 122.200 122.820 -0.103 0.000 2.208 295 A HA 0.206 4.527 4.320 0.002 0.000 0.209 295 A C 1.242 178.772 177.584 -0.090 0.000 1.161 295 A CA 0.782 52.763 52.037 -0.093 0.000 0.782 295 A CB -0.336 18.593 19.000 -0.118 0.000 0.816 295 A HN 0.411 nan 8.150 nan 0.000 0.477 296 G N -0.679 108.048 108.800 -0.122 0.000 2.160 296 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 296 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 296 G C 0.647 175.352 174.900 -0.324 0.000 1.022 296 G CA 0.465 45.476 45.100 -0.149 0.000 0.741 296 G HN 0.540 nan 8.290 nan 0.000 0.508 297 R N -1.376 118.880 120.500 -0.407 0.000 2.476 297 R HA 0.169 4.510 4.340 0.002 0.000 0.276 297 R C 0.046 176.173 176.300 -0.288 0.000 0.941 297 R CA -0.338 55.450 56.100 -0.520 0.000 1.088 297 R CB 0.741 30.756 30.300 -0.474 0.000 1.216 297 R HN 0.433 nan 8.270 nan 0.000 0.533 298 W N 1.980 122.960 121.300 -0.534 0.000 2.393 298 W HA 0.306 4.967 4.660 0.002 0.000 0.315 298 W C -1.528 174.764 176.519 -0.378 0.000 1.009 298 W CA -0.526 56.636 57.345 -0.306 0.000 1.313 298 W CB 0.796 30.172 29.460 -0.140 0.000 1.269 298 W HN 0.089 nan 8.180 nan 0.000 0.420 299 H N 3.109 121.850 119.070 -0.548 0.000 2.539 299 H HA 0.516 5.073 4.556 0.002 0.000 0.332 299 H C -0.456 174.690 175.328 -0.302 0.000 1.031 299 H CA -0.557 55.284 56.048 -0.344 0.000 1.206 299 H CB 2.043 31.546 29.762 -0.431 0.000 1.446 299 H HN -0.010 nan 8.280 nan 0.000 0.496 300 V N 2.653 122.570 119.914 0.004 0.000 2.638 300 V HA 0.325 4.446 4.120 0.002 0.000 0.306 300 V C -0.296 175.857 176.094 0.098 0.000 1.052 300 V CA -0.808 61.510 62.300 0.029 0.000 0.885 300 V CB 2.034 33.900 31.823 0.071 0.000 0.999 300 V HN 0.864 nan 8.190 nan 0.000 0.424 301 E N 3.121 123.386 120.200 0.108 0.000 2.621 301 E HA 0.452 4.803 4.350 0.002 0.000 0.263 301 E C -0.771 175.908 176.600 0.132 0.000 1.033 301 E CA -0.324 56.163 56.400 0.144 0.000 0.778 301 E CB 1.387 31.192 29.700 0.175 0.000 1.426 301 E HN 0.874 nan 8.360 nan 0.000 0.394 302 T N 0.511 115.113 114.554 0.082 0.000 2.912 302 T HA 0.723 5.075 4.350 0.002 0.000 0.288 302 T C -0.429 174.295 174.700 0.040 0.000 1.030 302 T CA -0.548 61.511 62.100 -0.068 0.000 1.020 302 T CB 1.073 69.899 68.868 -0.069 0.000 1.056 302 T HN 0.381 nan 8.240 nan 0.000 0.480 303 Y N 0.000 120.310 120.300 0.016 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 303 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 303 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758