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 3e4d_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXNIISQNTA FGGXQGVFSH QSETLKSEXT FAVYVPPKAI HEPCPVVWYL DATA SEQUENCE SGLTCTHANV XEKGEYRRXA SELGLVVVCP DTSPRGNDVP DELTNWQXGK DATA SEQUENCE GAGFYLDATE EPWSEHYQXY SYVTEELPAL IGQHFRADXS RQSIFGHSXG DATA SEQUENCE GHGAXTIALK NPERFKSCSA FAPIVAPSSA DWSEPALEKY LGADRAAWRR DATA SEQUENCE YDACSLVEDG ARFPEFLIDQ GKADSFLEKG LRPWLFEEAI KGTDIGLTLR DATA SEQUENCE XHDRYDHSYY FISTFXDDHL KWHAERLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.949 174.900 0.081 0.000 0.946 0 G CA 0.000 45.203 45.100 0.172 0.000 0.502 3 I N 4.714 125.303 120.570 0.030 0.000 2.297 3 I HA 0.326 4.497 4.170 0.002 0.000 0.291 3 I C 1.046 177.052 176.117 -0.186 0.000 1.033 3 I CA -0.482 60.765 61.300 -0.088 0.000 1.253 3 I CB 0.876 38.865 38.000 -0.018 0.000 1.396 3 I HN 0.631 nan 8.210 nan 0.000 0.476 4 I N 3.742 124.125 120.570 -0.311 0.000 2.429 4 I HA -0.045 4.126 4.170 0.002 0.000 0.247 4 I C 0.876 176.862 176.117 -0.219 0.000 1.099 4 I CA 0.788 61.953 61.300 -0.225 0.000 1.422 4 I CB 0.138 38.005 38.000 -0.223 0.000 1.112 4 I HN 0.695 nan 8.210 nan 0.000 0.430 5 S N -0.435 115.076 115.700 -0.315 0.000 2.570 5 S HA 0.541 5.012 4.470 0.002 0.000 0.270 5 S C -1.087 173.351 174.600 -0.270 0.000 1.149 5 S CA -0.895 57.169 58.200 -0.226 0.000 0.837 5 S CB 2.678 65.781 63.200 -0.163 0.000 1.124 5 S HN 0.040 nan 8.310 nan 0.000 0.465 6 Q N 1.093 120.803 119.800 -0.151 0.000 2.271 6 Q HA 0.485 4.826 4.340 0.002 0.000 0.268 6 Q C -1.756 174.221 176.000 -0.039 0.000 1.021 6 Q CA -0.308 55.440 55.803 -0.091 0.000 0.802 6 Q CB 2.212 30.919 28.738 -0.051 0.000 1.282 6 Q HN 0.881 nan 8.270 nan 0.000 0.431 7 N N 0.234 118.933 118.700 -0.003 0.000 2.371 7 N HA 0.334 5.076 4.740 0.002 0.000 0.291 7 N C -1.300 174.240 175.510 0.049 0.000 1.053 7 N CA -0.380 52.676 53.050 0.010 0.000 0.870 7 N CB 1.819 40.306 38.487 -0.000 0.000 1.503 7 N HN 0.212 nan 8.380 nan 0.000 0.485 8 T N 1.545 116.119 114.554 0.033 0.000 2.888 8 T HA 0.509 4.860 4.350 0.002 0.000 0.301 8 T C -0.267 174.468 174.700 0.059 0.000 1.001 8 T CA -0.067 62.064 62.100 0.052 0.000 1.147 8 T CB 0.350 69.230 68.868 0.021 0.000 0.931 8 T HN 0.558 nan 8.240 nan 0.000 0.541 9 A N 2.730 125.642 122.820 0.152 0.000 2.456 9 A HA 0.623 4.944 4.320 0.002 0.000 0.288 9 A C -0.200 177.578 177.584 0.322 0.000 1.042 9 A CA -0.910 51.209 52.037 0.137 0.000 0.738 9 A CB 0.320 19.435 19.000 0.191 0.000 1.266 9 A HN 0.701 nan 8.150 nan 0.000 0.407 10 F N 1.256 121.262 119.950 0.093 0.000 3.090 10 F HA -0.237 4.291 4.527 0.002 0.000 0.282 10 F C 1.724 177.610 175.800 0.143 0.000 0.923 10 F CA 1.892 59.952 58.000 0.101 0.000 0.977 10 F CB -1.242 37.805 39.000 0.079 0.000 0.954 10 F HN 2.106 nan 8.300 nan 0.000 0.695 11 G N -1.571 107.348 108.800 0.198 0.000 2.284 11 G HA2 -0.104 3.857 3.960 0.002 0.000 0.247 11 G HA3 -0.104 3.857 3.960 0.002 0.000 0.247 11 G C 0.756 175.732 174.900 0.126 0.000 1.012 11 G CA 0.074 45.262 45.100 0.146 0.000 0.618 11 G HN 1.339 nan 8.290 nan 0.000 0.521 15 G N 1.069 109.955 108.800 0.142 0.000 2.454 15 G HA2 0.750 4.711 3.960 0.002 0.000 0.329 15 G HA3 0.750 4.711 3.960 0.002 0.000 0.329 15 G C -1.246 173.437 174.900 -0.362 0.000 1.177 15 G CA -0.632 44.364 45.100 -0.173 0.000 0.951 15 G HN 0.462 nan 8.290 nan 0.000 0.485 16 V N 0.780 120.204 119.914 -0.817 0.000 2.531 16 V HA 0.642 4.763 4.120 0.002 0.000 0.301 16 V C -1.072 174.385 176.094 -1.062 0.000 1.034 16 V CA -0.500 61.381 62.300 -0.697 0.000 0.865 16 V CB 1.005 32.584 31.823 -0.407 0.000 0.995 16 V HN 0.603 nan 8.190 nan 0.000 0.424 17 F N 1.735 121.329 119.950 -0.593 0.000 2.603 17 F HA 0.810 5.339 4.527 0.002 0.000 0.317 17 F C 0.300 175.746 175.800 -0.591 0.000 1.066 17 F CA -0.642 56.982 58.000 -0.626 0.000 0.941 17 F CB 2.444 40.932 39.000 -0.853 0.000 1.291 17 F HN 0.490 nan 8.300 nan 0.000 0.472 18 S N -0.290 115.389 115.700 -0.035 0.000 2.599 18 S HA 0.875 5.346 4.470 0.002 0.000 0.287 18 S C -1.371 173.451 174.600 0.370 0.000 1.105 18 S CA -0.716 57.583 58.200 0.165 0.000 0.899 18 S CB 2.203 65.448 63.200 0.076 0.000 1.100 18 S HN 0.945 nan 8.310 nan 0.000 0.482 19 H N -1.010 118.211 119.070 0.250 0.000 3.017 19 H HA 0.606 5.163 4.556 0.002 0.000 0.346 19 H C -1.442 173.988 175.328 0.169 0.000 1.286 19 H CA -1.238 54.939 56.048 0.216 0.000 1.120 19 H CB 0.839 30.772 29.762 0.285 0.000 1.860 19 H HN 0.420 nan 8.280 nan 0.000 0.542 20 Q N 1.425 121.245 119.800 0.034 0.000 2.314 20 Q HA 0.202 4.543 4.340 0.002 0.000 0.257 20 Q C -0.430 175.502 176.000 -0.113 0.000 0.975 20 Q CA -0.232 55.535 55.803 -0.059 0.000 0.933 20 Q CB 1.575 30.328 28.738 0.025 0.000 1.195 20 Q HN 0.603 nan 8.270 nan 0.000 0.426 21 S N 1.886 117.448 115.700 -0.230 0.000 2.465 21 S HA 0.083 4.554 4.470 0.002 0.000 0.279 21 S C 1.001 175.619 174.600 0.029 0.000 1.201 21 S CA -0.383 57.767 58.200 -0.082 0.000 1.053 21 S CB 0.774 63.907 63.200 -0.113 0.000 0.953 21 S HN 0.517 nan 8.310 nan 0.000 0.488 22 E N 3.182 123.439 120.200 0.095 0.000 2.072 22 E HA -0.089 4.262 4.350 0.002 0.000 0.190 22 E C 2.114 178.760 176.600 0.076 0.000 0.982 22 E CA 2.163 58.610 56.400 0.078 0.000 0.803 22 E CB -0.524 29.225 29.700 0.083 0.000 0.755 22 E HN 0.847 nan 8.360 nan 0.000 0.453 23 T N -1.649 112.975 114.554 0.117 0.000 2.915 23 T HA -0.058 4.293 4.350 0.002 0.000 0.269 23 T C 1.667 176.410 174.700 0.071 0.000 1.071 23 T CA 1.090 63.257 62.100 0.111 0.000 1.132 23 T CB -0.151 68.816 68.868 0.165 0.000 0.878 23 T HN 0.178 nan 8.240 nan 0.000 0.479 24 L N -0.265 120.979 121.223 0.035 0.000 2.693 24 L HA 0.329 4.670 4.340 0.002 0.000 0.235 24 L C 0.249 177.148 176.870 0.048 0.000 1.127 24 L CA -0.427 54.395 54.840 -0.030 0.000 0.914 24 L CB -0.071 41.861 42.059 -0.213 0.000 1.193 24 L HN 0.084 nan 8.230 nan 0.000 0.502 25 K N 0.813 121.244 120.400 0.052 0.000 3.177 25 K HA -0.164 4.157 4.320 0.002 0.000 0.266 25 K C -0.392 176.260 176.600 0.086 0.000 0.937 25 K CA 0.431 56.772 56.287 0.090 0.000 0.702 25 K CB -2.111 30.457 32.500 0.113 0.000 1.365 25 K HN 0.318 nan 8.250 nan 0.000 0.466 26 S N -0.487 115.201 115.700 -0.020 0.000 2.541 26 S HA 0.311 4.782 4.470 0.002 0.000 0.271 26 S C -0.167 174.364 174.600 -0.114 0.000 1.133 26 S CA -1.055 57.096 58.200 -0.081 0.000 0.876 26 S CB 2.894 66.005 63.200 -0.147 0.000 1.105 26 S HN 0.364 nan 8.310 nan 0.000 0.470 30 F N -0.038 119.951 119.950 0.066 0.000 2.645 30 F HA 0.974 5.502 4.527 0.003 0.000 0.310 30 F C -0.725 175.074 175.800 -0.002 0.000 1.102 30 F CA -1.615 56.435 58.000 0.082 0.000 0.952 30 F CB 0.828 39.948 39.000 0.200 0.000 1.326 30 F HN 0.775 nan 8.300 nan 0.000 0.456 31 A N 1.254 124.170 122.820 0.159 0.000 2.320 31 A HA 0.894 5.215 4.320 0.002 0.000 0.334 31 A C -1.465 176.266 177.584 0.244 0.000 1.147 31 A CA -0.902 51.216 52.037 0.136 0.000 0.820 31 A CB 1.566 20.691 19.000 0.208 0.000 1.218 31 A HN 0.993 nan 8.150 nan 0.000 0.482 32 V N 1.688 121.758 119.914 0.261 0.000 2.655 32 V HA 0.263 4.384 4.120 0.002 0.000 0.301 32 V C -1.488 174.708 176.094 0.170 0.000 1.082 32 V CA -0.395 61.933 62.300 0.047 0.000 0.899 32 V CB 1.468 33.016 31.823 -0.459 0.000 1.014 32 V HN 0.846 nan 8.190 nan 0.000 0.429 33 Y N 4.927 125.247 120.300 0.034 0.000 2.328 33 Y HA 0.721 5.272 4.550 0.002 0.000 0.337 33 Y C -0.481 175.442 175.900 0.039 0.000 1.008 33 Y CA -0.599 57.570 58.100 0.114 0.000 1.129 33 Y CB 1.688 40.307 38.460 0.264 0.000 1.185 33 Y HN 0.415 nan 8.280 nan 0.000 0.476 34 V N 9.579 129.119 119.914 -0.623 0.000 2.384 34 V HA 0.410 4.531 4.120 0.002 0.000 0.287 34 V C -2.115 173.554 176.094 -0.708 0.000 1.020 34 V CA -1.901 60.124 62.300 -0.458 0.000 0.850 34 V CB 1.382 33.115 31.823 -0.149 0.000 0.987 34 V HN 0.719 nan 8.190 nan 0.000 0.436 35 P HA 0.295 nan 4.420 nan 0.000 0.276 35 P C -2.212 175.047 177.300 -0.069 0.000 1.252 35 P CA -1.754 61.253 63.100 -0.155 0.000 0.802 35 P CB 0.774 32.514 31.700 0.068 0.000 1.035 36 P HA -0.203 nan 4.420 nan 0.000 0.216 36 P C 1.547 178.884 177.300 0.062 0.000 1.153 36 P CA 1.944 65.073 63.100 0.049 0.000 0.858 36 P CB -0.034 31.737 31.700 0.119 0.000 0.789 37 K N 0.029 120.494 120.400 0.107 0.000 2.160 37 K HA -0.155 4.166 4.320 0.002 0.000 0.206 37 K C 1.997 178.643 176.600 0.077 0.000 1.047 37 K CA 1.467 57.845 56.287 0.151 0.000 0.930 37 K CB -0.490 32.075 32.500 0.108 0.000 0.720 37 K HN 0.001 nan 8.250 nan 0.000 0.450 38 A N 1.124 123.942 122.820 -0.004 0.000 2.067 38 A HA -0.090 4.231 4.320 0.002 0.000 0.219 38 A C 1.856 179.384 177.584 -0.094 0.000 1.158 38 A CA 0.750 52.767 52.037 -0.033 0.000 0.661 38 A CB -0.332 18.644 19.000 -0.039 0.000 0.801 38 A HN 0.242 nan 8.150 nan 0.000 0.452 39 I N 0.270 120.712 120.570 -0.215 0.000 2.151 39 I HA -0.236 3.935 4.170 0.002 0.000 0.243 39 I C 1.968 177.859 176.117 -0.376 0.000 1.080 39 I CA 1.627 62.703 61.300 -0.374 0.000 1.339 39 I CB -1.408 36.227 38.000 -0.607 0.000 1.039 39 I HN 0.507 nan 8.210 nan 0.000 0.409 40 H N -0.458 118.616 119.070 0.007 0.000 2.592 40 H HA 0.336 4.893 4.556 0.002 0.000 0.265 40 H C 0.438 175.769 175.328 0.005 0.000 0.955 40 H CA 0.144 56.196 56.048 0.006 0.000 1.175 40 H CB 0.914 30.681 29.762 0.008 0.000 1.433 40 H HN 0.414 nan 8.280 nan 0.000 0.537 41 E N 0.772 121.021 120.200 0.082 0.000 2.381 41 E HA 0.245 4.596 4.350 0.002 0.000 0.286 41 E C -3.083 173.536 176.600 0.030 0.000 0.960 41 E CA -2.030 54.405 56.400 0.057 0.000 0.793 41 E CB 2.524 32.267 29.700 0.073 0.000 1.225 41 E HN -0.106 nan 8.360 nan 0.000 0.420 42 P HA 0.075 nan 4.420 nan 0.000 0.268 42 P C -0.799 176.511 177.300 0.017 0.000 1.204 42 P CA -0.161 62.949 63.100 0.015 0.000 0.768 42 P CB 0.468 32.175 31.700 0.012 0.000 0.842 43 C N 5.301 124.608 119.300 0.012 0.000 2.470 43 C HA 0.557 5.018 4.460 0.002 0.000 0.341 43 C C -2.143 172.851 174.990 0.008 0.000 1.190 43 C CA -1.731 57.295 59.018 0.013 0.000 1.904 43 C CB 1.340 29.087 27.740 0.012 0.000 2.354 43 C HN 0.500 nan 8.230 nan 0.000 0.509 44 P HA 0.236 nan 4.420 nan 0.000 0.270 44 P C -1.217 176.082 177.300 -0.001 0.000 1.223 44 P CA 0.008 63.121 63.100 0.021 0.000 0.785 44 P CB 0.324 32.045 31.700 0.035 0.000 0.923 45 V N 2.353 122.269 119.914 0.003 0.000 2.448 45 V HA 0.338 4.459 4.120 0.002 0.000 0.295 45 V C 0.174 176.257 176.094 -0.018 0.000 1.025 45 V CA -0.781 61.468 62.300 -0.085 0.000 0.859 45 V CB 1.659 33.383 31.823 -0.165 0.000 0.988 45 V HN 0.384 nan 8.190 nan 0.000 0.431 46 V N 1.048 120.923 119.914 -0.066 0.000 2.427 46 V HA 0.636 4.758 4.120 0.002 0.000 0.286 46 V C -1.088 175.034 176.094 0.047 0.000 1.034 46 V CA -0.789 61.532 62.300 0.035 0.000 0.893 46 V CB 1.125 32.929 31.823 -0.032 0.000 0.982 46 V HN 0.811 nan 8.190 nan 0.000 0.452 47 W N 4.106 125.491 121.300 0.143 0.000 2.335 47 W HA 0.548 5.210 4.660 0.003 0.000 0.307 47 W C -0.497 176.089 176.519 0.112 0.000 1.117 47 W CA -0.484 56.914 57.345 0.088 0.000 1.228 47 W CB 1.036 30.496 29.460 0.001 0.000 1.240 47 W HN 0.750 nan 8.180 nan 0.000 0.468 48 Y N 4.676 125.009 120.300 0.055 0.000 2.353 48 Y HA 0.538 5.089 4.550 0.002 0.000 0.340 48 Y C -0.526 175.306 175.900 -0.114 0.000 0.972 48 Y CA -0.772 57.172 58.100 -0.261 0.000 1.157 48 Y CB 0.588 38.768 38.460 -0.467 0.000 1.157 48 Y HN 0.188 nan 8.280 nan 0.000 0.495 49 L N 6.063 126.968 121.223 -0.529 0.000 2.282 49 L HA 0.448 4.789 4.340 0.002 0.000 0.288 49 L C 0.110 176.769 176.870 -0.351 0.000 1.033 49 L CA -0.510 54.112 54.840 -0.364 0.000 0.807 49 L CB 1.425 43.078 42.059 -0.677 0.000 1.209 49 L HN 0.616 nan 8.230 nan 0.000 0.423 50 S N 1.008 116.757 115.700 0.082 0.000 2.669 50 S HA 0.601 5.072 4.470 0.002 0.000 0.270 50 S C 0.426 175.123 174.600 0.161 0.000 1.225 50 S CA -0.452 57.875 58.200 0.211 0.000 0.991 50 S CB 1.754 65.150 63.200 0.326 0.000 0.987 50 S HN 0.750 nan 8.310 nan 0.000 0.552 51 G N -0.091 108.803 108.800 0.157 0.000 2.537 51 G HA2 0.538 4.499 3.960 0.002 0.000 0.297 51 G HA3 0.538 4.499 3.960 0.002 0.000 0.297 51 G C -0.516 174.350 174.900 -0.056 0.000 1.310 51 G CA -0.978 44.101 45.100 -0.035 0.000 1.027 51 G HN 0.634 nan 8.290 nan 0.000 0.505 52 L N 0.787 121.891 121.223 -0.198 0.000 2.615 52 L HA 0.019 4.360 4.340 0.002 0.000 0.284 52 L C 1.833 178.753 176.870 0.083 0.000 1.237 52 L CA 1.676 56.447 54.840 -0.114 0.000 0.905 52 L CB 0.286 42.290 42.059 -0.091 0.000 1.149 52 L HN 1.167 nan 8.230 nan 0.000 0.499 53 T N -0.959 113.646 114.554 0.084 0.000 6.424 53 T HA -0.227 4.124 4.350 0.002 0.000 0.279 53 T C 0.344 175.083 174.700 0.064 0.000 2.176 53 T CA 0.603 62.765 62.100 0.104 0.000 3.628 53 T CB -1.992 66.947 68.868 0.118 0.000 1.165 53 T HN 0.565 nan 8.240 nan 0.000 1.080 54 C N 2.801 122.141 119.300 0.068 0.000 2.500 54 C HA 0.823 5.284 4.460 0.002 0.000 0.367 54 C C 1.717 176.733 174.990 0.044 0.000 1.283 54 C CA 0.237 59.294 59.018 0.065 0.000 2.456 54 C CB 1.202 29.022 27.740 0.134 0.000 2.457 54 C HN 0.952 nan 8.230 nan 0.000 0.632 55 T N -1.772 112.785 114.554 0.006 0.000 2.678 55 T HA 0.307 4.658 4.350 0.002 0.000 0.260 55 T C 1.233 175.956 174.700 0.038 0.000 0.932 55 T CA -0.032 62.083 62.100 0.025 0.000 1.043 55 T CB 0.161 69.001 68.868 -0.046 0.000 1.413 55 T HN 0.829 nan 8.240 nan 0.000 0.568 56 H N -0.148 118.986 119.070 0.107 0.000 2.489 56 H HA 0.086 4.643 4.556 0.002 0.000 0.293 56 H C 1.959 177.311 175.328 0.040 0.000 1.066 56 H CA 1.316 57.433 56.048 0.115 0.000 1.305 56 H CB -0.819 29.027 29.762 0.140 0.000 1.386 56 H HN 0.667 nan 8.280 nan 0.000 0.551 57 A N 1.729 124.127 122.820 -0.703 0.000 1.930 57 A HA -0.206 4.115 4.320 0.002 0.000 0.217 57 A C 2.157 179.548 177.584 -0.322 0.000 1.175 57 A CA 1.314 53.029 52.037 -0.537 0.000 0.627 57 A CB -0.510 18.168 19.000 -0.535 0.000 0.815 57 A HN 0.508 nan 8.150 nan 0.000 0.443 58 N N -0.077 118.435 118.700 -0.313 0.000 2.013 58 N HA -0.073 4.668 4.740 0.002 0.000 0.195 58 N C 1.027 176.090 175.510 -0.745 0.000 1.051 58 N CA 1.149 53.915 53.050 -0.472 0.000 0.851 58 N CB -0.821 37.443 38.487 -0.371 0.000 1.044 58 N HN 0.326 nan 8.380 nan 0.000 0.422 62 K N 0.313 120.474 120.400 -0.400 0.000 2.481 62 K HA 0.223 4.544 4.320 0.002 0.000 0.210 62 K C 1.551 177.970 176.600 -0.302 0.000 1.161 62 K CA 0.527 56.585 56.287 -0.382 0.000 1.023 62 K CB 1.354 33.567 32.500 -0.478 0.000 0.971 62 K HN 0.069 nan 8.250 nan 0.000 0.577 63 G N 1.641 110.248 108.800 -0.321 0.000 2.534 63 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 63 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 63 G C 0.022 174.815 174.900 -0.179 0.000 1.128 63 G CA 0.114 45.118 45.100 -0.161 0.000 0.784 63 G HN 0.361 nan 8.290 nan 0.000 0.542 64 E N -1.296 118.727 120.200 -0.296 0.000 2.228 64 E HA -0.302 4.049 4.350 0.002 0.000 0.213 64 E C 0.555 177.016 176.600 -0.231 0.000 1.282 64 E CA 0.607 56.840 56.400 -0.279 0.000 0.707 64 E CB -1.858 27.738 29.700 -0.172 0.000 1.150 64 E HN 0.980 nan 8.360 nan 0.000 0.362 65 Y N -2.582 117.595 120.300 -0.205 0.000 2.497 65 Y HA 0.288 4.839 4.550 0.002 0.000 0.265 65 Y C 2.064 177.786 175.900 -0.296 0.000 1.111 65 Y CA -0.362 57.635 58.100 -0.172 0.000 1.288 65 Y CB 0.040 38.445 38.460 -0.091 0.000 1.082 65 Y HN -0.092 nan 8.280 nan 0.000 0.536 66 R N 1.169 121.332 120.500 -0.562 0.000 2.092 66 R HA -0.020 4.321 4.340 0.002 0.000 0.231 66 R C 1.446 177.295 176.300 -0.752 0.000 1.119 66 R CA 0.623 56.284 56.100 -0.731 0.000 0.970 66 R CB -0.145 29.667 30.300 -0.813 0.000 0.864 66 R HN 0.292 nan 8.270 nan 0.000 0.440 70 S N 0.295 116.101 115.700 0.178 0.000 2.356 70 S HA -0.211 4.260 4.470 0.002 0.000 0.223 70 S C 1.833 176.514 174.600 0.134 0.000 1.032 70 S CA 2.126 60.471 58.200 0.241 0.000 1.005 70 S CB -0.248 63.106 63.200 0.256 0.000 0.867 70 S HN 0.585 nan 8.310 nan 0.000 0.449 71 E N 0.143 120.382 120.200 0.064 0.000 2.077 71 E HA -0.098 4.253 4.350 0.002 0.000 0.193 71 E C 1.851 178.486 176.600 0.058 0.000 0.989 71 E CA 1.219 57.651 56.400 0.053 0.000 0.800 71 E CB -0.172 29.539 29.700 0.019 0.000 0.746 71 E HN 0.574 nan 8.360 nan 0.000 0.452 72 L N -0.465 120.794 121.223 0.060 0.000 2.492 72 L HA 0.192 4.533 4.340 0.002 0.000 0.223 72 L C 1.226 178.136 176.870 0.067 0.000 1.132 72 L CA 0.335 55.210 54.840 0.058 0.000 0.850 72 L CB 0.012 42.105 42.059 0.056 0.000 0.966 72 L HN 0.373 nan 8.230 nan 0.000 0.454 73 G N 1.441 110.294 108.800 0.088 0.000 2.289 73 G HA2 -0.251 3.710 3.960 0.002 0.000 0.280 73 G HA3 -0.251 3.710 3.960 0.002 0.000 0.280 73 G C -0.275 174.669 174.900 0.074 0.000 1.089 73 G CA -0.231 44.919 45.100 0.082 0.000 0.939 73 G HN 0.213 nan 8.290 nan 0.000 0.499 74 L N -0.011 121.274 121.223 0.102 0.000 2.313 74 L HA 0.540 4.881 4.340 0.002 0.000 0.283 74 L C 0.751 177.678 176.870 0.095 0.000 1.013 74 L CA -1.343 53.547 54.840 0.083 0.000 0.816 74 L CB 1.996 44.107 42.059 0.086 0.000 1.236 74 L HN -0.028 nan 8.230 nan 0.000 0.419 75 V N 4.278 124.197 119.914 0.008 0.000 2.521 75 V HA 0.124 4.245 4.120 0.002 0.000 0.286 75 V C 0.188 176.229 176.094 -0.087 0.000 1.034 75 V CA -0.231 62.032 62.300 -0.061 0.000 1.045 75 V CB 1.502 33.233 31.823 -0.152 0.000 0.974 75 V HN 0.422 nan 8.190 nan 0.000 0.480 76 V N 6.303 126.186 119.914 -0.051 0.000 2.350 76 V HA 0.379 4.500 4.120 0.002 0.000 0.285 76 V C -0.152 175.804 176.094 -0.230 0.000 1.014 76 V CA -0.547 61.663 62.300 -0.150 0.000 0.831 76 V CB 1.685 33.346 31.823 -0.269 0.000 1.000 76 V HN 0.588 nan 8.190 nan 0.000 0.433 77 V N 3.981 123.687 119.914 -0.346 0.000 2.398 77 V HA 0.365 4.486 4.120 0.002 0.000 0.286 77 V C -0.106 175.935 176.094 -0.087 0.000 1.026 77 V CA -0.353 61.735 62.300 -0.353 0.000 0.868 77 V CB 1.532 32.817 31.823 -0.897 0.000 0.982 77 V HN 0.981 nan 8.190 nan 0.000 0.443 78 C N 7.253 126.600 119.300 0.079 0.000 2.362 78 C HA 0.502 4.963 4.460 0.002 0.000 0.309 78 C C -2.240 172.956 174.990 0.343 0.000 1.110 78 C CA -1.382 57.767 59.018 0.219 0.000 1.485 78 C CB 0.428 28.285 27.740 0.196 0.000 1.949 78 C HN 0.625 nan 8.230 nan 0.000 0.419 79 P HA 0.222 nan 4.420 nan 0.000 0.277 79 P C 0.041 177.590 177.300 0.415 0.000 1.271 79 P CA -0.101 63.269 63.100 0.451 0.000 0.795 79 P CB 0.693 32.675 31.700 0.470 0.000 1.101 80 D N -1.049 119.588 120.400 0.395 0.000 2.356 80 D HA 0.073 4.715 4.640 0.002 0.000 0.258 80 D C 0.977 177.393 176.300 0.193 0.000 1.279 80 D CA 0.454 54.610 54.000 0.261 0.000 1.016 80 D CB 0.421 41.328 40.800 0.179 0.000 1.107 80 D HN 0.378 nan 8.370 nan 0.000 0.544 81 T N -3.351 111.238 114.554 0.058 0.000 3.003 81 T HA 0.283 4.635 4.350 0.002 0.000 0.261 81 T C 0.434 174.995 174.700 -0.231 0.000 1.003 81 T CA 0.245 62.291 62.100 -0.090 0.000 0.917 81 T CB -0.129 68.695 68.868 -0.073 0.000 1.084 81 T HN 0.357 nan 8.240 nan 0.000 0.522 82 S N 0.387 115.988 115.700 -0.166 0.000 2.611 82 S HA 0.655 5.126 4.470 0.002 0.000 0.268 82 S C -3.391 171.033 174.600 -0.293 0.000 1.156 82 S CA -1.288 56.777 58.200 -0.224 0.000 0.817 82 S CB 1.091 64.235 63.200 -0.093 0.000 1.122 82 S HN 0.038 nan 8.310 nan 0.000 0.466 83 P HA 0.419 nan 4.420 nan 0.000 0.271 83 P C -1.049 176.079 177.300 -0.288 0.000 1.244 83 P CA -0.325 62.527 63.100 -0.413 0.000 0.793 83 P CB 0.199 31.580 31.700 -0.532 0.000 0.984 84 R N -0.496 119.869 120.500 -0.226 0.000 2.604 84 R HA 0.730 5.071 4.340 0.002 0.000 0.270 84 R C -0.186 176.028 176.300 -0.143 0.000 1.052 84 R CA -0.410 55.607 56.100 -0.139 0.000 0.902 84 R CB 2.008 32.260 30.300 -0.079 0.000 1.233 84 R HN 0.963 nan 8.270 nan 0.000 0.455 85 G N 1.211 109.946 108.800 -0.108 0.000 2.326 85 G HA2 -0.119 3.842 3.960 0.002 0.000 0.413 85 G HA3 -0.119 3.842 3.960 0.002 0.000 0.413 85 G C -0.175 174.674 174.900 -0.085 0.000 1.444 85 G CA -0.791 44.252 45.100 -0.096 0.000 1.002 85 G HN 0.400 nan 8.290 nan 0.000 0.649 86 N N -0.081 118.585 118.700 -0.056 0.000 2.309 86 N HA -0.052 4.689 4.740 0.002 0.000 0.182 86 N C 1.263 176.746 175.510 -0.045 0.000 1.018 86 N CA 1.418 54.446 53.050 -0.036 0.000 0.876 86 N CB 0.088 38.564 38.487 -0.018 0.000 0.972 86 N HN 0.579 nan 8.380 nan 0.000 0.434 87 D N 0.261 120.618 120.400 -0.072 0.000 2.323 87 D HA 0.008 4.649 4.640 0.002 0.000 0.209 87 D C 0.310 176.525 176.300 -0.142 0.000 0.973 87 D CA 0.170 54.136 54.000 -0.057 0.000 0.874 87 D CB 0.479 41.278 40.800 -0.002 0.000 0.930 87 D HN -0.026 nan 8.370 nan 0.000 0.521 88 V N 4.439 124.179 119.914 -0.289 0.000 2.470 88 V HA 0.114 4.235 4.120 0.002 0.000 0.276 88 V C -1.742 174.356 176.094 0.007 0.000 1.040 88 V CA -1.201 60.889 62.300 -0.350 0.000 1.008 88 V CB 1.050 32.633 31.823 -0.401 0.000 0.990 88 V HN 0.005 nan 8.190 nan 0.000 0.477 89 P HA 0.354 nan 4.420 nan 0.000 0.273 89 P C -0.881 176.613 177.300 0.323 0.000 1.250 89 P CA -0.087 63.053 63.100 0.066 0.000 0.793 89 P CB 1.034 32.568 31.700 -0.277 0.000 1.011 90 D N -1.274 119.290 120.400 0.274 0.000 2.653 90 D HA 0.165 4.806 4.640 0.002 0.000 0.258 90 D C -1.447 175.055 176.300 0.337 0.000 1.252 90 D CA -0.422 53.820 54.000 0.403 0.000 0.777 90 D CB 1.257 42.202 40.800 0.242 0.000 1.339 90 D HN 0.220 nan 8.370 nan 0.000 0.422 91 E N 2.133 122.493 120.200 0.266 0.000 2.028 91 E HA 0.242 4.594 4.350 0.002 0.000 0.266 91 E C 0.858 177.523 176.600 0.108 0.000 0.962 91 E CA -0.213 56.276 56.400 0.149 0.000 0.784 91 E CB 1.212 30.953 29.700 0.068 0.000 1.114 91 E HN 0.373 nan 8.360 nan 0.000 0.414 92 L N 1.592 122.875 121.223 0.100 0.000 2.127 92 L HA -0.185 4.156 4.340 0.002 0.000 0.211 92 L C 2.260 179.186 176.870 0.093 0.000 1.089 92 L CA 1.683 56.578 54.840 0.091 0.000 0.757 92 L CB -0.283 41.819 42.059 0.072 0.000 0.899 92 L HN 0.497 nan 8.230 nan 0.000 0.434 93 T N -4.967 109.637 114.554 0.084 0.000 3.145 93 T HA 0.113 4.464 4.350 0.002 0.000 0.255 93 T C 0.419 175.183 174.700 0.107 0.000 1.039 93 T CA -0.368 61.789 62.100 0.094 0.000 0.928 93 T CB -0.201 68.711 68.868 0.073 0.000 1.029 93 T HN 0.022 nan 8.240 nan 0.000 0.554 94 N N 1.532 120.282 118.700 0.084 0.000 2.531 94 N HA 0.225 4.966 4.740 0.002 0.000 0.268 94 N C 0.536 176.073 175.510 0.045 0.000 1.023 94 N CA -1.190 51.872 53.050 0.020 0.000 0.896 94 N CB 0.869 39.312 38.487 -0.073 0.000 1.233 94 N HN 0.443 nan 8.380 nan 0.000 0.512 95 W N 2.627 123.950 121.300 0.038 0.000 2.611 95 W HA 0.076 4.738 4.660 0.002 0.000 0.251 95 W C -0.311 176.216 176.519 0.014 0.000 1.265 95 W CA -0.189 57.176 57.345 0.033 0.000 1.295 95 W CB -0.379 29.111 29.460 0.051 0.000 1.129 95 W HN 0.384 nan 8.180 nan 0.000 0.630 99 K N 1.090 121.660 120.400 0.283 0.000 2.412 99 K HA 0.417 4.738 4.320 0.002 0.000 0.281 99 K C 1.048 177.716 176.600 0.113 0.000 1.027 99 K CA 0.955 57.362 56.287 0.200 0.000 0.989 99 K CB 0.836 33.427 32.500 0.151 0.000 0.935 99 K HN 1.583 nan 8.250 nan 0.000 0.475 100 G N 1.521 110.355 108.800 0.056 0.000 2.168 100 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 100 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 100 G C 0.255 175.113 174.900 -0.069 0.000 0.997 100 G CA 0.346 45.450 45.100 0.007 0.000 0.708 100 G HN 0.741 nan 8.290 nan 0.000 0.520 101 A N -0.753 122.026 122.820 -0.069 0.000 2.897 101 A HA 0.727 5.048 4.320 0.002 0.000 0.230 101 A C 1.547 179.082 177.584 -0.083 0.000 0.896 101 A CA 0.998 52.925 52.037 -0.183 0.000 1.114 101 A CB -0.066 18.907 19.000 -0.044 0.000 1.230 101 A HN 1.448 nan 8.150 nan 0.000 0.481 102 G N -1.114 107.551 108.800 -0.225 0.000 2.534 102 G HA2 0.117 4.079 3.960 0.002 0.000 0.217 102 G HA3 0.117 4.079 3.960 0.002 0.000 0.217 102 G C 0.717 175.396 174.900 -0.369 0.000 1.128 102 G CA 0.846 45.806 45.100 -0.235 0.000 0.784 102 G HN 0.768 nan 8.290 nan 0.000 0.542 103 F N -2.319 117.362 119.950 -0.449 0.000 3.048 103 F HA -0.303 4.225 4.527 0.002 0.000 0.287 103 F C 0.595 176.374 175.800 -0.035 0.000 0.796 103 F CA 0.755 58.598 58.000 -0.262 0.000 1.111 103 F CB -2.344 36.490 39.000 -0.276 0.000 1.320 103 F HN 0.315 nan 8.300 nan 0.000 0.430 104 Y N -2.626 117.701 120.300 0.045 0.000 3.305 104 Y HA -0.161 4.389 4.550 0.001 0.000 0.212 104 Y C 0.527 176.499 175.900 0.120 0.000 1.248 104 Y CA 0.368 58.508 58.100 0.067 0.000 1.359 104 Y CB -1.828 36.636 38.460 0.005 0.000 1.407 104 Y HN 0.237 nan 8.280 nan 0.000 0.572 105 L N -3.252 117.961 121.223 -0.015 0.000 2.257 105 L HA 0.912 5.253 4.340 0.002 0.000 0.257 105 L C -0.520 176.242 176.870 -0.180 0.000 1.033 105 L CA -1.444 53.196 54.840 -0.333 0.000 0.835 105 L CB 1.223 42.711 42.059 -0.952 0.000 1.398 105 L HN -0.233 nan 8.230 nan 0.000 0.429 106 D N 1.532 121.826 120.400 -0.178 0.000 2.427 106 D HA 0.592 5.234 4.640 0.002 0.000 0.226 106 D C -0.213 176.061 176.300 -0.044 0.000 1.076 106 D CA 0.144 54.158 54.000 0.023 0.000 0.849 106 D CB 1.609 42.535 40.800 0.209 0.000 1.052 106 D HN 0.974 nan 8.370 nan 0.000 0.515 107 A N 1.721 124.528 122.820 -0.021 0.000 2.462 107 A HA 0.389 4.710 4.320 0.002 0.000 0.243 107 A C 1.247 178.911 177.584 0.133 0.000 1.076 107 A CA -0.056 52.019 52.037 0.064 0.000 0.773 107 A CB 0.285 19.412 19.000 0.212 0.000 1.010 107 A HN 0.550 nan 8.150 nan 0.000 0.493 108 T N -1.260 113.381 114.554 0.145 0.000 3.003 108 T HA 0.216 4.567 4.350 0.002 0.000 0.261 108 T C 0.053 174.839 174.700 0.142 0.000 1.003 108 T CA -0.108 62.073 62.100 0.135 0.000 0.917 108 T CB 0.112 69.054 68.868 0.124 0.000 1.084 108 T HN 0.578 nan 8.240 nan 0.000 0.522 109 E N 2.126 122.440 120.200 0.191 0.000 2.191 109 E HA 0.396 4.748 4.350 0.002 0.000 0.278 109 E C -0.459 176.252 176.600 0.185 0.000 0.972 109 E CA -0.446 56.064 56.400 0.185 0.000 0.804 109 E CB 1.697 31.523 29.700 0.209 0.000 1.110 109 E HN 0.524 nan 8.360 nan 0.000 0.394 110 E N 3.010 123.251 120.200 0.067 0.000 2.398 110 E HA 0.028 4.379 4.350 0.002 0.000 0.263 110 E C -1.420 175.044 176.600 -0.227 0.000 1.046 110 E CA -1.305 55.064 56.400 -0.051 0.000 0.908 110 E CB 0.598 30.266 29.700 -0.054 0.000 0.963 110 E HN 0.255 nan 8.360 nan 0.000 0.431 111 P HA -0.028 nan 4.420 nan 0.000 0.255 111 P C 0.111 177.252 177.300 -0.264 0.000 1.248 111 P CA 0.365 63.224 63.100 -0.403 0.000 0.807 111 P CB 0.063 31.475 31.700 -0.481 0.000 1.150 112 W N 1.443 122.794 121.300 0.085 0.000 2.467 112 W HA -0.084 4.576 4.660 0.001 0.000 0.275 112 W C 2.514 179.189 176.519 0.260 0.000 1.239 112 W CA 1.022 58.467 57.345 0.166 0.000 1.266 112 W CB -1.266 28.222 29.460 0.046 0.000 1.112 112 W HN 0.003 nan 8.180 nan 0.000 0.576 113 S N 0.340 116.232 115.700 0.321 0.000 2.419 113 S HA -0.271 4.200 4.470 0.002 0.000 0.233 113 S C 1.633 176.309 174.600 0.126 0.000 1.016 113 S CA 1.449 59.776 58.200 0.211 0.000 0.974 113 S CB -0.625 62.657 63.200 0.137 0.000 0.786 113 S HN 0.479 nan 8.310 nan 0.000 0.492 114 E N 0.953 121.181 120.200 0.048 0.000 2.085 114 E HA -0.236 4.115 4.350 0.002 0.000 0.194 114 E C 1.458 177.881 176.600 -0.295 0.000 0.994 114 E CA 1.640 57.930 56.400 -0.184 0.000 0.801 114 E CB -0.074 29.410 29.700 -0.361 0.000 0.743 114 E HN 0.868 nan 8.360 nan 0.000 0.453 115 H N -2.952 116.208 119.070 0.150 0.000 3.091 115 H HA 0.134 4.691 4.556 0.002 0.000 0.249 115 H C -0.244 175.036 175.328 -0.080 0.000 0.985 115 H CA -0.129 55.920 56.048 0.002 0.000 1.177 115 H CB 0.437 30.144 29.762 -0.091 0.000 1.456 115 H HN 0.025 nan 8.280 nan 0.000 0.467 116 Y N 3.107 123.513 120.300 0.177 0.000 2.724 116 Y HA 0.157 4.708 4.550 0.001 0.000 0.354 116 Y C 0.265 176.148 175.900 -0.028 0.000 1.270 116 Y CA -0.326 57.803 58.100 0.048 0.000 1.902 116 Y CB -0.217 38.281 38.460 0.063 0.000 1.981 116 Y HN 0.174 nan 8.280 nan 0.000 0.428 120 S N 0.693 116.466 115.700 0.122 0.000 2.368 120 S HA -0.180 4.291 4.470 0.002 0.000 0.225 120 S C 1.482 176.078 174.600 -0.006 0.000 1.030 120 S CA 1.755 59.965 58.200 0.015 0.000 0.999 120 S CB -0.639 62.634 63.200 0.122 0.000 0.844 120 S HN 0.557 nan 8.310 nan 0.000 0.459 121 Y N 2.392 122.673 120.300 -0.031 0.000 2.097 121 Y HA -0.192 4.359 4.550 0.002 0.000 0.282 121 Y C 2.226 178.082 175.900 -0.072 0.000 1.152 121 Y CA 1.376 59.467 58.100 -0.015 0.000 1.136 121 Y CB -0.628 37.849 38.460 0.027 0.000 0.975 121 Y HN 0.041 nan 8.280 nan 0.000 0.498 122 V N -0.328 119.523 119.914 -0.105 0.000 2.548 122 V HA -0.228 3.893 4.120 0.002 0.000 0.249 122 V C 2.298 178.088 176.094 -0.505 0.000 1.055 122 V CA 2.290 64.417 62.300 -0.289 0.000 1.065 122 V CB -1.071 30.700 31.823 -0.088 0.000 0.681 122 V HN 0.699 nan 8.190 nan 0.000 0.462 123 T N -3.462 110.812 114.554 -0.466 0.000 3.037 123 T HA 0.130 4.481 4.350 0.002 0.000 0.251 123 T C 1.310 175.799 174.700 -0.351 0.000 1.079 123 T CA 0.698 62.516 62.100 -0.470 0.000 1.067 123 T CB 0.341 68.838 68.868 -0.619 0.000 0.948 123 T HN 0.560 nan 8.240 nan 0.000 0.496 124 E N 0.774 120.801 120.200 -0.289 0.000 2.756 124 E HA 0.168 4.519 4.350 0.002 0.000 0.192 124 E C 1.985 178.489 176.600 -0.161 0.000 1.022 124 E CA 0.059 56.349 56.400 -0.182 0.000 1.224 124 E CB 0.159 29.793 29.700 -0.109 0.000 1.252 124 E HN 0.427 nan 8.360 nan 0.000 0.494 125 E N 1.016 121.124 120.200 -0.153 0.000 2.047 125 E HA -0.176 4.176 4.350 0.002 0.000 0.191 125 E C 2.073 178.544 176.600 -0.215 0.000 0.987 125 E CA 0.709 57.044 56.400 -0.109 0.000 0.799 125 E CB 0.166 29.882 29.700 0.027 0.000 0.752 125 E HN 0.026 nan 8.360 nan 0.000 0.449 126 L N 0.913 121.866 121.223 -0.451 0.000 2.072 126 L HA 0.008 4.349 4.340 0.002 0.000 0.205 126 L C -1.088 175.708 176.870 -0.123 0.000 1.079 126 L CA 1.536 56.095 54.840 -0.469 0.000 0.752 126 L CB -0.998 40.650 42.059 -0.685 0.000 0.906 126 L HN 0.082 nan 8.230 nan 0.000 0.436 127 P HA -0.166 nan 4.420 nan 0.000 0.215 127 P C 1.621 178.952 177.300 0.051 0.000 1.153 127 P CA 2.027 65.198 63.100 0.120 0.000 0.853 127 P CB -0.170 31.475 31.700 -0.093 0.000 0.788 128 A N -0.674 122.130 122.820 -0.028 0.000 1.892 128 A HA -0.223 4.099 4.320 0.002 0.000 0.218 128 A C 2.199 179.788 177.584 0.010 0.000 1.188 128 A CA 1.810 53.839 52.037 -0.014 0.000 0.631 128 A CB -1.724 17.262 19.000 -0.022 0.000 0.822 128 A HN 0.174 nan 8.150 nan 0.000 0.447 129 L N -0.300 120.916 121.223 -0.012 0.000 2.056 129 L HA -0.122 4.219 4.340 0.002 0.000 0.207 129 L C 2.180 179.137 176.870 0.144 0.000 1.078 129 L CA 1.515 56.385 54.840 0.049 0.000 0.749 129 L CB -0.283 41.698 42.059 -0.129 0.000 0.901 129 L HN 0.354 nan 8.230 nan 0.000 0.433 130 I N -0.222 120.399 120.570 0.086 0.000 2.226 130 I HA -0.196 3.975 4.170 0.002 0.000 0.245 130 I C 2.574 178.821 176.117 0.217 0.000 1.100 130 I CA 1.496 62.917 61.300 0.202 0.000 1.374 130 I CB -2.247 35.734 38.000 -0.031 0.000 1.057 130 I HN 0.394 nan 8.210 nan 0.000 0.413 131 G N -0.118 108.748 108.800 0.110 0.000 2.442 131 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 131 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 131 G C 1.628 176.530 174.900 0.004 0.000 1.141 131 G CA 0.644 45.778 45.100 0.058 0.000 0.763 131 G HN 0.459 nan 8.290 nan 0.000 0.554 132 Q N -1.084 118.696 119.800 -0.033 0.000 2.245 132 Q HA -0.037 4.305 4.340 0.002 0.000 0.201 132 Q C 1.805 177.570 176.000 -0.391 0.000 0.955 132 Q CA 0.718 56.399 55.803 -0.203 0.000 0.870 132 Q CB 0.053 28.646 28.738 -0.242 0.000 0.945 132 Q HN 0.614 nan 8.270 nan 0.000 0.461 133 H N -2.135 116.836 119.070 -0.165 0.000 2.874 133 H HA 0.185 4.742 4.556 0.002 0.000 0.264 133 H C -0.521 174.356 175.328 -0.752 0.000 1.007 133 H CA 0.136 55.899 56.048 -0.475 0.000 1.207 133 H CB 0.705 30.067 29.762 -0.666 0.000 1.487 133 H HN 0.040 nan 8.280 nan 0.000 0.505 134 F N 0.365 120.295 119.950 -0.033 0.000 2.593 134 F HA 0.397 4.925 4.527 0.002 0.000 0.320 134 F C 0.761 176.522 175.800 -0.065 0.000 1.060 134 F CA -1.187 56.772 58.000 -0.068 0.000 0.940 134 F CB 1.243 40.177 39.000 -0.110 0.000 1.268 134 F HN -0.346 nan 8.300 nan 0.000 0.475 135 R N 1.726 122.304 120.500 0.129 0.000 4.154 135 R HA 0.428 4.769 4.340 0.002 0.000 0.186 135 R C -0.701 175.627 176.300 0.046 0.000 1.750 135 R CA -0.129 56.002 56.100 0.052 0.000 1.431 135 R CB -0.770 29.542 30.300 0.020 0.000 1.383 135 R HN 0.536 nan 8.270 nan 0.000 0.788 136 A N 1.134 123.985 122.820 0.053 0.000 2.331 136 A HA 0.320 4.641 4.320 0.002 0.000 0.320 136 A C -0.413 177.183 177.584 0.020 0.000 1.138 136 A CA -0.782 51.267 52.037 0.021 0.000 0.790 136 A CB 1.462 20.463 19.000 0.002 0.000 1.206 136 A HN 0.309 nan 8.150 nan 0.000 0.470 140 R N 1.709 122.215 120.500 0.011 0.000 2.363 140 R HA 0.567 4.908 4.340 0.002 0.000 0.297 140 R C -1.176 175.167 176.300 0.073 0.000 1.208 140 R CA -0.095 56.024 56.100 0.032 0.000 1.121 140 R CB 1.273 31.589 30.300 0.027 0.000 1.124 140 R HN 0.437 nan 8.270 nan 0.000 0.561 141 Q N 0.740 120.602 119.800 0.103 0.000 2.372 141 Q HA 0.552 4.893 4.340 0.002 0.000 0.273 141 Q C -0.829 175.386 176.000 0.360 0.000 1.078 141 Q CA -0.742 55.205 55.803 0.239 0.000 0.806 141 Q CB 3.003 31.889 28.738 0.247 0.000 1.332 141 Q HN 0.316 nan 8.270 nan 0.000 0.435 142 S N 1.003 116.957 115.700 0.423 0.000 2.661 142 S HA 0.722 5.193 4.470 0.002 0.000 0.285 142 S C -1.434 173.303 174.600 0.228 0.000 1.138 142 S CA -0.639 57.760 58.200 0.330 0.000 0.855 142 S CB 1.595 64.835 63.200 0.067 0.000 1.136 142 S HN 0.576 nan 8.310 nan 0.000 0.484 143 I N 2.612 123.148 120.570 -0.056 0.000 2.619 143 I HA 0.729 4.900 4.170 0.002 0.000 0.292 143 I C -1.831 174.309 176.117 0.038 0.000 1.100 143 I CA -0.738 60.492 61.300 -0.117 0.000 1.043 143 I CB 1.180 38.750 38.000 -0.717 0.000 1.239 143 I HN 0.692 nan 8.210 nan 0.000 0.420 144 F N 5.414 125.253 119.950 -0.186 0.000 2.789 144 F HA 1.028 5.556 4.527 0.001 0.000 0.319 144 F C -0.464 175.177 175.800 -0.265 0.000 1.168 144 F CA -0.932 57.002 58.000 -0.110 0.000 0.934 144 F CB 0.933 40.024 39.000 0.152 0.000 1.375 144 F HN 0.666 nan 8.300 nan 0.000 0.480 145 G N -0.634 107.916 108.800 -0.417 0.000 2.320 145 G HA2 0.352 4.313 3.960 0.002 0.000 0.296 145 G HA3 0.352 4.313 3.960 0.002 0.000 0.296 145 G C -2.576 172.160 174.900 -0.274 0.000 1.306 145 G CA -0.789 43.823 45.100 -0.813 0.000 0.836 145 G HN 1.237 nan 8.290 nan 0.000 0.517 146 H N 0.364 119.202 119.070 -0.387 0.000 2.589 146 H HA 0.629 5.187 4.556 0.002 0.000 0.335 146 H C 0.344 175.631 175.328 -0.069 0.000 1.019 146 H CA 0.524 56.510 56.048 -0.104 0.000 1.213 146 H CB 1.438 31.134 29.762 -0.110 0.000 1.472 146 H HN 1.190 nan 8.280 nan 0.000 0.508 150 G N 0.673 109.355 108.800 -0.197 0.000 2.394 150 G HA2 -0.052 3.909 3.960 0.002 0.000 0.215 150 G HA3 -0.052 3.909 3.960 0.002 0.000 0.215 150 G C 1.367 176.165 174.900 -0.170 0.000 1.165 150 G CA 1.794 46.793 45.100 -0.167 0.000 0.784 150 G HN 0.659 nan 8.290 nan 0.000 0.535 151 H N 0.629 119.599 119.070 -0.167 0.000 2.319 151 H HA 0.003 4.560 4.556 0.002 0.000 0.299 151 H C 2.587 177.846 175.328 -0.115 0.000 1.092 151 H CA 2.281 58.262 56.048 -0.113 0.000 1.302 151 H CB -0.719 29.034 29.762 -0.014 0.000 1.373 151 H HN 0.193 nan 8.280 nan 0.000 0.497 152 G N 1.107 109.603 108.800 -0.506 0.000 2.459 152 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 152 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 152 G C 1.077 175.654 174.900 -0.538 0.000 1.183 152 G CA 1.061 45.770 45.100 -0.652 0.000 0.776 152 G HN 0.798 nan 8.290 nan 0.000 0.552 156 I N 2.723 123.231 120.570 -0.103 0.000 2.226 156 I HA 0.029 4.200 4.170 0.002 0.000 0.245 156 I C 3.111 179.198 176.117 -0.051 0.000 1.100 156 I CA 1.677 62.968 61.300 -0.015 0.000 1.374 156 I CB -0.345 37.542 38.000 -0.187 0.000 1.057 156 I HN 0.549 nan 8.210 nan 0.000 0.413 157 A N 0.718 123.396 122.820 -0.237 0.000 1.898 157 A HA -0.146 4.175 4.320 0.002 0.000 0.216 157 A C 2.260 179.828 177.584 -0.028 0.000 1.181 157 A CA 1.311 53.174 52.037 -0.290 0.000 0.620 157 A CB -0.812 17.664 19.000 -0.874 0.000 0.819 157 A HN 0.370 nan 8.150 nan 0.000 0.442 158 L N -0.886 120.366 121.223 0.049 0.000 2.131 158 L HA -0.165 4.176 4.340 0.002 0.000 0.210 158 L C 2.336 179.309 176.870 0.171 0.000 1.092 158 L CA 1.537 56.498 54.840 0.201 0.000 0.759 158 L CB -0.247 41.930 42.059 0.196 0.000 0.903 158 L HN 0.328 nan 8.230 nan 0.000 0.435 159 K N -0.482 119.995 120.400 0.127 0.000 2.400 159 K HA 0.082 4.403 4.320 0.002 0.000 0.194 159 K C 0.144 176.848 176.600 0.172 0.000 1.033 159 K CA 0.339 56.701 56.287 0.124 0.000 1.021 159 K CB 0.255 32.806 32.500 0.086 0.000 0.808 159 K HN 0.281 nan 8.250 nan 0.000 0.505 160 N N 1.101 119.935 118.700 0.224 0.000 2.672 160 N HA 0.090 4.831 4.740 0.002 0.000 0.295 160 N C -2.388 173.304 175.510 0.304 0.000 1.924 160 N CA -0.801 52.388 53.050 0.230 0.000 0.851 160 N CB 1.354 40.003 38.487 0.270 0.000 1.281 160 N HN 0.004 nan 8.380 nan 0.000 0.494 161 P HA -0.073 nan 4.420 nan 0.000 0.221 161 P C 0.642 178.090 177.300 0.246 0.000 1.150 161 P CA 1.286 64.635 63.100 0.416 0.000 0.800 161 P CB 0.630 32.510 31.700 0.300 0.000 0.787 162 E N -0.361 119.904 120.200 0.109 0.000 2.230 162 E HA -0.011 4.340 4.350 0.002 0.000 0.192 162 E C 2.304 178.883 176.600 -0.035 0.000 0.987 162 E CA 0.419 56.832 56.400 0.022 0.000 0.841 162 E CB -0.574 29.121 29.700 -0.008 0.000 0.783 162 E HN 0.130 nan 8.360 nan 0.000 0.481 163 R N -0.273 120.159 120.500 -0.113 0.000 2.115 163 R HA 0.002 4.343 4.340 0.002 0.000 0.230 163 R C -0.321 175.639 176.300 -0.566 0.000 1.111 163 R CA 0.721 56.564 56.100 -0.429 0.000 0.976 163 R CB 0.136 30.001 30.300 -0.726 0.000 0.870 163 R HN 0.081 nan 8.270 nan 0.000 0.445 164 F N 0.049 120.082 119.950 0.139 0.000 2.467 164 F HA 0.319 4.847 4.527 0.001 0.000 0.336 164 F C 0.870 176.834 175.800 0.273 0.000 1.123 164 F CA -1.017 57.098 58.000 0.191 0.000 0.964 164 F CB 1.799 40.891 39.000 0.154 0.000 1.136 164 F HN -0.369 nan 8.300 nan 0.000 0.447 165 K N 0.870 121.470 120.400 0.334 0.000 2.155 165 K HA 0.055 4.377 4.320 0.002 0.000 0.203 165 K C 0.316 177.056 176.600 0.233 0.000 1.052 165 K CA 0.613 57.008 56.287 0.180 0.000 0.948 165 K CB -0.050 32.514 32.500 0.105 0.000 0.728 165 K HN 0.701 nan 8.250 nan 0.000 0.448 166 S N -1.511 114.473 115.700 0.473 0.000 2.596 166 S HA 0.491 4.962 4.470 0.002 0.000 0.270 166 S C -1.095 173.871 174.600 0.611 0.000 1.155 166 S CA -1.153 57.400 58.200 0.588 0.000 0.827 166 S CB 2.051 65.546 63.200 0.491 0.000 1.130 166 S HN 0.170 nan 8.310 nan 0.000 0.467 167 C N 1.911 121.559 119.300 0.581 0.000 2.782 167 C HA 0.923 5.384 4.460 0.002 0.000 0.328 167 C C -0.577 174.608 174.990 0.325 0.000 1.145 167 C CA 0.513 59.704 59.018 0.287 0.000 1.358 167 C CB 0.773 28.383 27.740 -0.217 0.000 1.841 167 C HN 1.526 nan 8.230 nan 0.000 0.477 168 S N 3.655 119.530 115.700 0.293 0.000 2.651 168 S HA 0.977 5.448 4.470 0.002 0.000 0.279 168 S C -0.861 173.802 174.600 0.106 0.000 1.148 168 S CA -0.048 58.164 58.200 0.020 0.000 0.837 168 S CB 1.785 64.798 63.200 -0.312 0.000 1.138 168 S HN 2.232 nan 8.310 nan 0.000 0.478 169 A N 0.598 123.405 122.820 -0.021 0.000 2.594 169 A HA 0.775 5.096 4.320 0.002 0.000 0.295 169 A C -1.799 175.695 177.584 -0.150 0.000 1.071 169 A CA -0.789 51.208 52.037 -0.067 0.000 0.685 169 A CB 0.864 19.814 19.000 -0.084 0.000 1.285 169 A HN 0.739 nan 8.150 nan 0.000 0.405 170 F N 1.445 121.455 119.950 0.099 0.000 2.388 170 F HA 0.549 5.077 4.527 0.002 0.000 0.358 170 F C 1.129 177.090 175.800 0.267 0.000 1.122 170 F CA 0.524 58.635 58.000 0.185 0.000 1.056 170 F CB 1.792 40.813 39.000 0.034 0.000 1.155 170 F HN 1.246 nan 8.300 nan 0.000 0.461 171 A N 3.225 126.307 122.820 0.437 0.000 2.560 171 A HA -0.173 4.148 4.320 0.002 0.000 0.299 171 A C -2.546 175.156 177.584 0.197 0.000 1.484 171 A CA -0.402 51.824 52.037 0.316 0.000 0.749 171 A CB -2.050 17.209 19.000 0.432 0.000 1.072 171 A HN 0.358 nan 8.150 nan 0.000 0.426 172 P HA 0.359 nan 4.420 nan 0.000 0.274 172 P C 0.029 177.348 177.300 0.032 0.000 1.231 172 P CA -0.046 63.057 63.100 0.004 0.000 0.790 172 P CB 0.588 32.221 31.700 -0.111 0.000 0.951 173 I N 2.909 123.513 120.570 0.056 0.000 2.260 173 I HA -0.011 4.160 4.170 0.002 0.000 0.297 173 I C 1.797 177.934 176.117 0.033 0.000 1.143 173 I CA -0.301 61.052 61.300 0.089 0.000 1.271 173 I CB 0.470 38.519 38.000 0.082 0.000 1.461 173 I HN 0.171 nan 8.210 nan 0.000 0.530 174 V N 2.770 122.664 119.914 -0.034 0.000 2.951 174 V HA 0.208 4.329 4.120 0.002 0.000 0.255 174 V C 1.154 177.264 176.094 0.027 0.000 1.088 174 V CA 0.946 63.207 62.300 -0.066 0.000 1.109 174 V CB -0.122 31.630 31.823 -0.119 0.000 0.724 174 V HN 0.699 nan 8.190 nan 0.000 0.471 175 A N 1.042 123.878 122.820 0.027 0.000 3.317 175 A HA 0.646 4.967 4.320 0.002 0.000 0.307 175 A C -1.375 176.235 177.584 0.043 0.000 1.003 175 A CA -0.714 51.354 52.037 0.051 0.000 0.882 175 A CB 0.361 19.383 19.000 0.037 0.000 1.136 175 A HN 0.332 nan 8.150 nan 0.000 0.488 176 P HA -0.103 nan 4.420 nan 0.000 0.225 176 P C 1.315 178.574 177.300 -0.068 0.000 1.148 176 P CA 1.225 64.276 63.100 -0.081 0.000 0.779 176 P CB 0.244 31.781 31.700 -0.271 0.000 0.780 177 S N 0.114 115.853 115.700 0.064 0.000 2.423 177 S HA -0.056 4.415 4.470 0.002 0.000 0.231 177 S C 1.780 176.507 174.600 0.212 0.000 1.014 177 S CA 1.605 59.950 58.200 0.241 0.000 0.965 177 S CB -0.461 62.944 63.200 0.342 0.000 0.785 177 S HN 0.411 nan 8.310 nan 0.000 0.495 178 S N -0.120 115.648 115.700 0.113 0.000 2.666 178 S HA 0.601 5.072 4.470 0.002 0.000 0.239 178 S C 0.293 174.928 174.600 0.058 0.000 1.031 178 S CA -0.295 57.958 58.200 0.089 0.000 1.015 178 S CB 0.325 63.572 63.200 0.079 0.000 0.981 178 S HN 0.356 nan 8.310 nan 0.000 0.547 179 A N 2.565 125.418 122.820 0.054 0.000 2.354 179 A HA 0.490 4.811 4.320 0.002 0.000 0.269 179 A C 1.215 178.839 177.584 0.066 0.000 1.109 179 A CA -0.065 52.016 52.037 0.073 0.000 0.800 179 A CB 0.272 19.380 19.000 0.181 0.000 1.045 179 A HN 0.388 nan 8.150 nan 0.000 0.489 180 D N 1.734 122.136 120.400 0.003 0.000 2.123 180 D HA -0.237 4.404 4.640 0.002 0.000 0.196 180 D C 1.190 177.520 176.300 0.050 0.000 0.992 180 D CA 1.961 55.952 54.000 -0.014 0.000 0.833 180 D CB -0.479 40.279 40.800 -0.070 0.000 0.954 180 D HN 0.761 nan 8.370 nan 0.000 0.455 181 W N 1.215 122.433 121.300 -0.137 0.000 3.047 181 W HA 0.378 5.039 4.660 0.002 0.000 0.250 181 W C 1.501 177.874 176.519 -0.244 0.000 1.314 181 W CA 0.312 57.532 57.345 -0.208 0.000 1.540 181 W CB -1.472 27.848 29.460 -0.234 0.000 1.127 181 W HN 0.198 nan 8.180 nan 0.000 0.679 182 S N -1.006 114.688 115.700 -0.010 0.000 2.613 182 S HA 0.028 4.499 4.470 0.002 0.000 0.235 182 S C 1.609 175.841 174.600 -0.612 0.000 1.073 182 S CA 0.439 58.308 58.200 -0.551 0.000 0.899 182 S CB -0.276 62.627 63.200 -0.496 0.000 0.818 182 S HN 0.220 nan 8.310 nan 0.000 0.484 183 E N 2.642 122.647 120.200 -0.325 0.000 2.097 183 E HA -0.102 4.249 4.350 0.002 0.000 0.196 183 E C -0.918 175.460 176.600 -0.371 0.000 1.000 183 E CA 1.693 57.911 56.400 -0.304 0.000 0.804 183 E CB -0.849 28.831 29.700 -0.033 0.000 0.740 183 E HN 0.441 nan 8.360 nan 0.000 0.454 184 P HA -0.156 nan 4.420 nan 0.000 0.216 184 P C 0.932 177.952 177.300 -0.467 0.000 1.150 184 P CA 2.039 64.965 63.100 -0.291 0.000 0.837 184 P CB -0.089 31.468 31.700 -0.238 0.000 0.786 185 A N -0.604 121.837 122.820 -0.632 0.000 1.873 185 A HA -0.132 4.189 4.320 0.002 0.000 0.215 185 A C 2.243 179.359 177.584 -0.780 0.000 1.186 185 A CA 1.258 52.815 52.037 -0.800 0.000 0.616 185 A CB -1.607 16.847 19.000 -0.911 0.000 0.823 185 A HN 0.091 nan 8.150 nan 0.000 0.442 186 L N -0.750 119.921 121.223 -0.919 0.000 2.042 186 L HA -0.248 4.093 4.340 0.002 0.000 0.210 186 L C 2.667 178.966 176.870 -0.951 0.000 1.076 186 L CA 2.004 56.172 54.840 -1.120 0.000 0.749 186 L CB -0.484 40.502 42.059 -1.788 0.000 0.893 186 L HN 0.601 nan 8.230 nan 0.000 0.432 187 E N 0.353 120.144 120.200 -0.681 0.000 2.072 187 E HA -0.227 4.124 4.350 0.002 0.000 0.191 187 E C 2.161 178.694 176.600 -0.112 0.000 0.985 187 E CA 1.166 57.542 56.400 -0.039 0.000 0.801 187 E CB 0.184 29.971 29.700 0.145 0.000 0.750 187 E HN 0.379 nan 8.360 nan 0.000 0.452 188 K N -0.664 119.538 120.400 -0.330 0.000 2.062 188 K HA -0.120 4.201 4.320 0.002 0.000 0.205 188 K C 2.018 178.411 176.600 -0.345 0.000 1.051 188 K CA 1.438 57.507 56.287 -0.363 0.000 0.941 188 K CB -0.161 31.950 32.500 -0.649 0.000 0.719 188 K HN 0.250 nan 8.250 nan 0.000 0.440 189 Y N 0.397 120.454 120.300 -0.405 0.000 2.220 189 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 189 Y C 1.829 177.654 175.900 -0.124 0.000 1.129 189 Y CA 0.622 58.532 58.100 -0.317 0.000 1.161 189 Y CB 0.212 38.414 38.460 -0.430 0.000 0.997 189 Y HN -0.063 nan 8.280 nan 0.000 0.522 190 L N -1.349 119.890 121.223 0.027 0.000 2.731 190 L HA 0.433 4.774 4.340 0.002 0.000 0.240 190 L C 0.700 177.707 176.870 0.228 0.000 1.120 190 L CA 0.173 55.084 54.840 0.118 0.000 0.913 190 L CB 0.355 42.476 42.059 0.102 0.000 1.213 190 L HN 0.254 nan 8.230 nan 0.000 0.515 191 G N 0.115 109.042 108.800 0.211 0.000 2.661 191 G HA2 -0.077 3.884 3.960 0.002 0.000 0.685 191 G HA3 -0.077 3.884 3.960 0.002 0.000 0.685 191 G C 0.403 175.497 174.900 0.323 0.000 1.298 191 G CA -0.297 44.933 45.100 0.216 0.000 0.855 191 G HN 0.060 nan 8.290 nan 0.000 0.560 192 A N -0.637 122.288 122.820 0.174 0.000 2.119 192 A HA 0.314 4.635 4.320 0.002 0.000 0.217 192 A C 1.208 178.757 177.584 -0.058 0.000 1.153 192 A CA 1.970 54.072 52.037 0.108 0.000 0.692 192 A CB -0.143 18.885 19.000 0.047 0.000 0.799 192 A HN 1.049 nan 8.150 nan 0.000 0.458 193 D N -0.063 120.302 120.400 -0.059 0.000 2.352 193 D HA 0.226 4.867 4.640 0.002 0.000 0.245 193 D C 1.013 177.062 176.300 -0.419 0.000 1.224 193 D CA -0.160 53.732 54.000 -0.179 0.000 0.879 193 D CB 0.419 41.175 40.800 -0.073 0.000 1.057 193 D HN 0.245 nan 8.370 nan 0.000 0.491 194 R N 2.852 122.924 120.500 -0.714 0.000 2.328 194 R HA 0.008 4.349 4.340 0.002 0.000 0.207 194 R C 1.794 177.758 176.300 -0.561 0.000 1.056 194 R CA 0.772 56.137 56.100 -1.225 0.000 1.016 194 R CB 0.101 29.743 30.300 -1.097 0.000 0.872 194 R HN 0.422 nan 8.270 nan 0.000 0.471 195 A N 1.261 123.913 122.820 -0.281 0.000 1.969 195 A HA -0.046 4.275 4.320 0.002 0.000 0.218 195 A C 2.283 179.870 177.584 0.006 0.000 1.169 195 A CA 1.444 53.419 52.037 -0.103 0.000 0.635 195 A CB -0.361 18.598 19.000 -0.069 0.000 0.810 195 A HN 0.356 nan 8.150 nan 0.000 0.445 196 A N -1.680 121.174 122.820 0.056 0.000 2.119 196 A HA -0.019 4.302 4.320 0.002 0.000 0.217 196 A C 1.646 179.502 177.584 0.453 0.000 1.153 196 A CA 1.033 53.210 52.037 0.234 0.000 0.692 196 A CB -0.656 18.504 19.000 0.266 0.000 0.799 196 A HN 0.730 nan 8.150 nan 0.000 0.458 197 W N 0.032 121.388 121.300 0.094 0.000 2.737 197 W HA 0.163 4.824 4.660 0.002 0.000 0.262 197 W C 2.072 178.659 176.519 0.113 0.000 1.282 197 W CA -0.193 57.232 57.345 0.133 0.000 1.386 197 W CB -0.603 28.889 29.460 0.054 0.000 1.099 197 W HN 0.326 nan 8.180 nan 0.000 0.621 198 R N 0.936 121.587 120.500 0.253 0.000 2.105 198 R HA -0.169 4.172 4.340 0.002 0.000 0.239 198 R C 2.035 178.355 176.300 0.033 0.000 1.135 198 R CA 1.863 58.036 56.100 0.121 0.000 0.967 198 R CB -0.578 29.754 30.300 0.053 0.000 0.861 198 R HN 0.274 nan 8.270 nan 0.000 0.442 199 R N -0.575 119.870 120.500 -0.091 0.000 2.313 199 R HA -0.051 4.290 4.340 0.002 0.000 0.199 199 R C 0.083 176.062 176.300 -0.535 0.000 0.958 199 R CA 0.923 56.821 56.100 -0.336 0.000 1.047 199 R CB 0.151 30.169 30.300 -0.470 0.000 0.955 199 R HN 0.299 nan 8.270 nan 0.000 0.481 200 Y N 0.375 120.697 120.300 0.037 0.000 2.713 200 Y HA 0.359 4.911 4.550 0.003 0.000 0.269 200 Y C -0.491 175.516 175.900 0.177 0.000 1.106 200 Y CA -0.925 57.220 58.100 0.076 0.000 1.174 200 Y CB 0.793 39.295 38.460 0.069 0.000 1.186 200 Y HN 0.061 nan 8.280 nan 0.000 0.555 201 D N 0.352 120.880 120.400 0.212 0.000 2.686 201 D HA 0.362 5.003 4.640 0.002 0.000 0.249 201 D C 0.630 177.011 176.300 0.135 0.000 1.260 201 D CA 0.009 54.126 54.000 0.196 0.000 0.910 201 D CB 2.085 42.992 40.800 0.178 0.000 1.323 201 D HN 0.216 nan 8.370 nan 0.000 0.561 202 A N 2.894 125.789 122.820 0.125 0.000 1.908 202 A HA -0.185 4.136 4.320 0.002 0.000 0.218 202 A C 2.246 179.955 177.584 0.208 0.000 1.181 202 A CA 1.497 53.593 52.037 0.098 0.000 0.627 202 A CB -0.554 18.406 19.000 -0.066 0.000 0.818 202 A HN 0.756 nan 8.150 nan 0.000 0.445 203 C N -0.992 118.425 119.300 0.194 0.000 2.453 203 C HA -0.026 4.436 4.460 0.002 0.000 0.277 203 C C 3.276 178.316 174.990 0.085 0.000 1.262 203 C CA 1.188 60.295 59.018 0.149 0.000 1.718 203 C CB -1.183 26.628 27.740 0.119 0.000 2.031 203 C HN 0.631 nan 8.230 nan 0.000 0.480 204 S N 1.227 116.980 115.700 0.088 0.000 2.368 204 S HA -0.126 4.345 4.470 0.002 0.000 0.225 204 S C 1.725 176.356 174.600 0.051 0.000 1.030 204 S CA 1.262 59.501 58.200 0.065 0.000 0.999 204 S CB -0.458 62.789 63.200 0.079 0.000 0.844 204 S HN 0.545 nan 8.310 nan 0.000 0.459 205 L N 1.038 122.298 121.223 0.061 0.000 2.043 205 L HA -0.147 4.194 4.340 0.002 0.000 0.212 205 L C 2.364 179.273 176.870 0.066 0.000 1.075 205 L CA 1.031 55.902 54.840 0.052 0.000 0.752 205 L CB -0.657 41.436 42.059 0.058 0.000 0.891 205 L HN 0.208 nan 8.230 nan 0.000 0.432 206 V N -0.451 119.510 119.914 0.077 0.000 2.307 206 V HA -0.273 3.848 4.120 0.002 0.000 0.245 206 V C 2.338 178.443 176.094 0.019 0.000 1.045 206 V CA 1.832 64.161 62.300 0.049 0.000 1.024 206 V CB -0.482 31.327 31.823 -0.023 0.000 0.651 206 V HN 0.446 nan 8.190 nan 0.000 0.449 207 E N 0.034 120.239 120.200 0.010 0.000 2.097 207 E HA -0.267 4.085 4.350 0.002 0.000 0.196 207 E C 1.726 178.333 176.600 0.012 0.000 1.000 207 E CA 1.601 58.005 56.400 0.006 0.000 0.804 207 E CB -0.189 29.517 29.700 0.009 0.000 0.740 207 E HN 0.580 nan 8.360 nan 0.000 0.454 208 D N -1.607 118.805 120.400 0.019 0.000 2.363 208 D HA 0.018 4.659 4.640 0.002 0.000 0.220 208 D C 1.168 177.480 176.300 0.021 0.000 0.994 208 D CA 0.990 55.000 54.000 0.016 0.000 0.890 208 D CB 0.802 41.609 40.800 0.011 0.000 0.906 208 D HN 0.368 nan 8.370 nan 0.000 0.530 209 G N -0.275 108.543 108.800 0.030 0.000 2.255 209 G HA2 -0.122 3.839 3.960 0.002 0.000 0.196 209 G HA3 -0.122 3.839 3.960 0.002 0.000 0.196 209 G C 0.550 175.484 174.900 0.057 0.000 0.998 209 G CA -0.007 45.115 45.100 0.036 0.000 0.656 209 G HN 0.545 nan 8.290 nan 0.000 0.490 210 A N 0.718 123.581 122.820 0.072 0.000 2.445 210 A HA 0.719 5.040 4.320 0.002 0.000 0.242 210 A C 0.641 178.318 177.584 0.156 0.000 1.075 210 A CA 0.504 52.606 52.037 0.109 0.000 0.777 210 A CB 0.374 19.441 19.000 0.112 0.000 1.013 210 A HN 0.415 nan 8.150 nan 0.000 0.493 211 R N -0.247 120.369 120.500 0.194 0.000 2.808 211 R HA 0.716 5.057 4.340 0.002 0.000 0.272 211 R C -1.843 174.669 176.300 0.352 0.000 0.995 211 R CA -0.518 55.722 56.100 0.233 0.000 0.917 211 R CB 1.701 32.082 30.300 0.135 0.000 1.217 211 R HN 0.711 nan 8.270 nan 0.000 0.471 212 F N 0.743 120.787 119.950 0.157 0.000 2.641 212 F HA 0.371 4.898 4.527 0.001 0.000 0.308 212 F C -1.892 173.891 175.800 -0.028 0.000 1.105 212 F CA -1.951 56.075 58.000 0.042 0.000 0.964 212 F CB 2.014 41.001 39.000 -0.022 0.000 1.294 212 F HN 0.247 nan 8.300 nan 0.000 0.442 213 P HA -0.103 nan 4.420 nan 0.000 0.214 213 P C -1.109 176.114 177.300 -0.128 0.000 1.163 213 P CA 1.684 64.572 63.100 -0.354 0.000 0.889 213 P CB 0.126 31.533 31.700 -0.489 0.000 0.790 214 E N -3.575 116.550 120.200 -0.126 0.000 2.409 214 E HA 0.476 4.827 4.350 0.002 0.000 0.280 214 E C -1.515 175.104 176.600 0.031 0.000 1.079 214 E CA -0.842 55.623 56.400 0.108 0.000 0.840 214 E CB 0.442 30.261 29.700 0.198 0.000 1.309 214 E HN -0.159 nan 8.360 nan 0.000 0.447 215 F N 0.672 120.861 119.950 0.398 0.000 2.556 215 F HA 0.445 4.973 4.527 0.001 0.000 0.314 215 F C -0.813 174.920 175.800 -0.111 0.000 1.106 215 F CA -1.077 57.037 58.000 0.190 0.000 0.911 215 F CB 2.053 41.097 39.000 0.074 0.000 1.190 215 F HN 0.433 nan 8.300 nan 0.000 0.448 216 L N 5.100 126.041 121.223 -0.471 0.000 2.264 216 L HA 0.678 5.019 4.340 0.002 0.000 0.289 216 L C -1.113 175.448 176.870 -0.515 0.000 1.044 216 L CA -0.123 54.134 54.840 -0.971 0.000 0.807 216 L CB 0.392 41.096 42.059 -2.258 0.000 1.192 216 L HN 0.492 nan 8.230 nan 0.000 0.425 217 I N 4.566 124.954 120.570 -0.303 0.000 2.466 217 I HA 0.374 4.545 4.170 0.002 0.000 0.289 217 I C -0.981 175.089 176.117 -0.078 0.000 1.026 217 I CA -0.637 60.570 61.300 -0.154 0.000 1.078 217 I CB 1.810 39.749 38.000 -0.102 0.000 1.249 217 I HN 0.515 nan 8.210 nan 0.000 0.429 218 D N 5.346 125.771 120.400 0.041 0.000 2.192 218 D HA 0.423 5.064 4.640 0.002 0.000 0.246 218 D C -0.730 175.807 176.300 0.395 0.000 1.042 218 D CA -0.276 53.852 54.000 0.212 0.000 0.847 218 D CB 2.425 43.358 40.800 0.222 0.000 1.186 218 D HN 0.324 nan 8.370 nan 0.000 0.461 219 Q N 0.631 120.585 119.800 0.258 0.000 2.271 219 Q HA 0.512 4.853 4.340 0.002 0.000 0.268 219 Q C -0.766 175.184 176.000 -0.085 0.000 1.021 219 Q CA -0.764 55.078 55.803 0.065 0.000 0.802 219 Q CB 1.786 30.558 28.738 0.056 0.000 1.282 219 Q HN 0.471 nan 8.270 nan 0.000 0.431 220 G N 2.819 111.351 108.800 -0.447 0.000 2.403 220 G HA2 0.197 4.158 3.960 0.002 0.000 0.259 220 G HA3 0.197 4.158 3.960 0.002 0.000 0.259 220 G C 0.003 174.891 174.900 -0.020 0.000 1.244 220 G CA -0.418 44.552 45.100 -0.217 0.000 0.849 220 G HN 0.794 nan 8.290 nan 0.000 0.532 221 K N 1.741 122.182 120.400 0.069 0.000 2.288 221 K HA 0.018 4.339 4.320 0.002 0.000 0.201 221 K C 2.173 178.803 176.600 0.050 0.000 1.048 221 K CA 1.012 57.340 56.287 0.068 0.000 0.956 221 K CB 0.280 32.825 32.500 0.075 0.000 0.746 221 K HN 0.459 nan 8.250 nan 0.000 0.461 222 A N 1.407 124.254 122.820 0.045 0.000 2.307 222 A HA -0.021 4.301 4.320 0.002 0.000 0.218 222 A C 0.089 177.679 177.584 0.010 0.000 1.228 222 A CA -0.189 51.861 52.037 0.022 0.000 0.857 222 A CB -0.047 18.965 19.000 0.019 0.000 0.897 222 A HN 0.101 nan 8.150 nan 0.000 0.495 223 D N 0.939 121.353 120.400 0.024 0.000 2.401 223 D HA 0.035 4.676 4.640 0.002 0.000 0.254 223 D C 1.478 177.742 176.300 -0.060 0.000 1.192 223 D CA 0.851 54.880 54.000 0.049 0.000 0.885 223 D CB 0.981 41.856 40.800 0.126 0.000 1.147 223 D HN 0.303 nan 8.370 nan 0.000 0.478 224 S N 3.227 118.782 115.700 -0.242 0.000 2.474 224 S HA -0.125 4.346 4.470 0.002 0.000 0.235 224 S C 1.529 175.798 174.600 -0.551 0.000 0.997 224 S CA 0.451 58.389 58.200 -0.438 0.000 0.949 224 S CB -0.389 62.463 63.200 -0.580 0.000 0.766 224 S HN 0.507 nan 8.310 nan 0.000 0.517 225 F N 0.643 120.469 119.950 -0.207 0.000 2.765 225 F HA 0.387 4.915 4.527 0.002 0.000 0.302 225 F C 1.716 177.370 175.800 -0.245 0.000 1.111 225 F CA -0.490 57.273 58.000 -0.395 0.000 1.359 225 F CB -0.194 38.362 39.000 -0.741 0.000 1.097 225 F HN 0.194 nan 8.300 nan 0.000 0.577 226 L N 0.641 121.881 121.223 0.027 0.000 2.013 226 L HA -0.213 4.129 4.340 0.002 0.000 0.212 226 L C 2.304 179.244 176.870 0.117 0.000 1.073 226 L CA 2.044 56.934 54.840 0.084 0.000 0.753 226 L CB -0.488 41.652 42.059 0.135 0.000 0.890 226 L HN -0.026 nan 8.230 nan 0.000 0.432 227 E N -0.087 120.191 120.200 0.130 0.000 2.072 227 E HA -0.142 4.209 4.350 0.002 0.000 0.190 227 E C 2.095 178.779 176.600 0.139 0.000 0.982 227 E CA 1.334 57.866 56.400 0.219 0.000 0.803 227 E CB -0.056 29.719 29.700 0.126 0.000 0.755 227 E HN 0.580 nan 8.360 nan 0.000 0.453 228 K N -1.206 119.196 120.400 0.003 0.000 2.380 228 K HA 0.190 4.511 4.320 0.002 0.000 0.198 228 K C 1.567 178.083 176.600 -0.141 0.000 1.070 228 K CA 0.478 56.738 56.287 -0.045 0.000 1.040 228 K CB 1.230 33.692 32.500 -0.063 0.000 0.903 228 K HN 0.058 nan 8.250 nan 0.000 0.549 229 G N -0.035 108.625 108.800 -0.234 0.000 2.759 229 G HA2 0.117 4.079 3.960 0.002 0.000 0.208 229 G HA3 0.117 4.079 3.960 0.002 0.000 0.208 229 G C 1.128 176.052 174.900 0.041 0.000 1.076 229 G CA -0.079 44.806 45.100 -0.359 0.000 0.789 229 G HN -0.041 nan 8.290 nan 0.000 0.546 230 L N -1.230 119.975 121.223 -0.030 0.000 2.675 230 L HA 0.369 4.710 4.340 0.002 0.000 0.178 230 L C 0.872 177.571 176.870 -0.286 0.000 1.135 230 L CA -0.398 54.428 54.840 -0.024 0.000 0.855 230 L CB 0.057 42.147 42.059 0.051 0.000 1.235 230 L HN -0.040 nan 8.230 nan 0.000 0.499 231 R N 0.413 120.544 120.500 -0.615 0.000 3.092 231 R HA -0.151 4.190 4.340 0.002 0.000 0.245 231 R C -2.012 173.502 176.300 -1.310 0.000 0.881 231 R CA 0.205 55.364 56.100 -1.570 0.000 0.614 231 R CB -1.468 28.265 30.300 -0.943 0.000 1.128 231 R HN 0.322 nan 8.270 nan 0.000 0.483 232 P HA -0.202 nan 4.420 nan 0.000 0.220 232 P C 1.180 178.384 177.300 -0.161 0.000 1.148 232 P CA 1.497 64.401 63.100 -0.326 0.000 0.803 232 P CB -0.194 31.433 31.700 -0.121 0.000 0.782 233 W N 0.560 121.904 121.300 0.074 0.000 2.321 233 W HA -0.142 4.520 4.660 0.002 0.000 0.285 233 W C 1.819 178.380 176.519 0.070 0.000 1.213 233 W CA 0.421 57.804 57.345 0.063 0.000 1.205 233 W CB -2.159 27.325 29.460 0.039 0.000 1.134 233 W HN -0.177 nan 8.180 nan 0.000 0.549 234 L N -0.698 120.486 121.223 -0.066 0.000 2.201 234 L HA -0.123 4.218 4.340 0.002 0.000 0.212 234 L C 2.488 179.402 176.870 0.075 0.000 1.105 234 L CA 1.226 56.089 54.840 0.039 0.000 0.775 234 L CB -0.804 41.228 42.059 -0.045 0.000 0.913 234 L HN 0.038 nan 8.230 nan 0.000 0.440 235 F N 0.904 120.809 119.950 -0.075 0.000 2.234 235 F HA -0.114 4.414 4.527 0.002 0.000 0.296 235 F C 2.397 178.191 175.800 -0.009 0.000 1.089 235 F CA 1.182 59.142 58.000 -0.066 0.000 1.343 235 F CB -0.022 38.899 39.000 -0.132 0.000 1.040 235 F HN 0.018 nan 8.300 nan 0.000 0.498 236 E N -0.010 120.245 120.200 0.092 0.000 2.097 236 E HA -0.236 4.115 4.350 0.002 0.000 0.196 236 E C 2.027 178.615 176.600 -0.019 0.000 1.000 236 E CA 1.505 57.932 56.400 0.046 0.000 0.804 236 E CB -0.163 29.615 29.700 0.131 0.000 0.740 236 E HN 0.447 nan 8.360 nan 0.000 0.454 237 E N 0.179 120.388 120.200 0.014 0.000 2.072 237 E HA -0.115 4.236 4.350 0.002 0.000 0.190 237 E C 2.034 178.597 176.600 -0.061 0.000 0.982 237 E CA 0.872 57.276 56.400 0.007 0.000 0.803 237 E CB -0.223 29.514 29.700 0.063 0.000 0.755 237 E HN 0.229 nan 8.360 nan 0.000 0.453 238 A N 1.898 124.638 122.820 -0.132 0.000 1.933 238 A HA -0.139 4.182 4.320 0.002 0.000 0.218 238 A C 2.255 179.694 177.584 -0.241 0.000 1.175 238 A CA 1.402 53.326 52.037 -0.187 0.000 0.628 238 A CB -0.808 18.046 19.000 -0.243 0.000 0.814 238 A HN 0.377 nan 8.150 nan 0.000 0.444 239 I N -2.990 117.370 120.570 -0.350 0.000 3.564 239 I HA 0.100 4.271 4.170 0.002 0.000 0.294 239 I C 0.133 176.186 176.117 -0.107 0.000 1.289 239 I CA -0.041 61.102 61.300 -0.262 0.000 1.325 239 I CB -0.223 37.581 38.000 -0.327 0.000 1.039 239 I HN -0.035 nan 8.210 nan 0.000 0.474 240 K N 2.334 122.687 120.400 -0.078 0.000 2.448 240 K HA 0.301 4.622 4.320 0.002 0.000 0.278 240 K C 1.180 177.766 176.600 -0.024 0.000 1.009 240 K CA 0.769 57.036 56.287 -0.032 0.000 0.995 240 K CB 0.455 32.944 32.500 -0.018 0.000 0.917 240 K HN 0.433 nan 8.250 nan 0.000 0.481 241 G N 1.358 110.152 108.800 -0.010 0.000 2.162 241 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 241 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 241 G C 0.233 175.132 174.900 -0.002 0.000 0.976 241 G CA 0.749 45.847 45.100 -0.005 0.000 0.655 241 G HN 0.759 nan 8.290 nan 0.000 0.533 242 T N -3.469 111.084 114.554 -0.003 0.000 2.910 242 T HA 0.650 5.001 4.350 0.002 0.000 0.287 242 T C 0.007 174.719 174.700 0.021 0.000 1.050 242 T CA 0.080 62.185 62.100 0.009 0.000 1.011 242 T CB 2.155 71.028 68.868 0.008 0.000 1.195 242 T HN -0.163 nan 8.240 nan 0.000 0.540 243 D N 0.510 120.929 120.400 0.032 0.000 2.388 243 D HA 0.277 4.918 4.640 0.002 0.000 0.221 243 D C 0.283 176.619 176.300 0.059 0.000 1.133 243 D CA -0.090 53.931 54.000 0.035 0.000 0.831 243 D CB -0.130 40.683 40.800 0.021 0.000 0.962 243 D HN 0.559 nan 8.370 nan 0.000 0.502 244 I N 1.363 121.987 120.570 0.090 0.000 2.587 244 I HA 0.091 4.262 4.170 0.002 0.000 0.284 244 I C 1.397 177.622 176.117 0.181 0.000 1.134 244 I CA -0.069 61.333 61.300 0.170 0.000 1.410 244 I CB 0.739 38.894 38.000 0.257 0.000 1.392 244 I HN -0.134 nan 8.210 nan 0.000 0.545 245 G N 6.713 115.627 108.800 0.191 0.000 2.432 245 G HA2 0.489 4.450 3.960 0.002 0.000 0.257 245 G HA3 0.489 4.450 3.960 0.002 0.000 0.257 245 G C -1.050 174.039 174.900 0.315 0.000 1.238 245 G CA -0.334 44.886 45.100 0.200 0.000 0.838 245 G HN 0.472 nan 8.290 nan 0.000 0.547 246 L N 1.083 122.466 121.223 0.267 0.000 2.436 246 L HA 0.637 4.978 4.340 0.002 0.000 0.268 246 L C -0.216 176.772 176.870 0.198 0.000 0.974 246 L CA -0.347 54.669 54.840 0.293 0.000 0.826 246 L CB 2.577 44.818 42.059 0.304 0.000 1.291 246 L HN 0.389 nan 8.230 nan 0.000 0.406 247 T N 6.209 120.850 114.554 0.146 0.000 2.947 247 T HA 0.448 4.799 4.350 0.002 0.000 0.337 247 T C -0.834 173.852 174.700 -0.024 0.000 1.139 247 T CA -0.090 62.046 62.100 0.059 0.000 0.992 247 T CB 0.326 69.228 68.868 0.056 0.000 1.043 247 T HN 0.439 nan 8.240 nan 0.000 0.498 248 L N 5.002 126.236 121.223 0.019 0.000 2.265 248 L HA 0.595 4.936 4.340 0.002 0.000 0.289 248 L C -0.035 176.810 176.870 -0.041 0.000 1.033 248 L CA -0.114 54.725 54.840 -0.002 0.000 0.814 248 L CB 0.361 42.452 42.059 0.055 0.000 1.203 248 L HN 0.433 nan 8.230 nan 0.000 0.423 252 D N 2.129 122.725 120.400 0.326 0.000 2.472 252 D HA 0.081 4.723 4.640 0.002 0.000 0.237 252 D C 1.114 177.538 176.300 0.206 0.000 1.141 252 D CA 0.553 54.681 54.000 0.213 0.000 0.875 252 D CB 0.878 41.772 40.800 0.156 0.000 1.192 252 D HN 0.607 nan 8.370 nan 0.000 0.450 253 R N -0.303 120.245 120.500 0.080 0.000 3.789 253 R HA -0.262 4.079 4.340 0.002 0.000 0.414 253 R C -0.092 176.155 176.300 -0.088 0.000 0.593 253 R CA 1.140 57.211 56.100 -0.048 0.000 1.562 253 R CB -1.550 28.659 30.300 -0.151 0.000 2.091 253 R HN 0.470 nan 8.270 nan 0.000 0.382 254 Y N 2.364 122.750 120.300 0.143 0.000 2.397 254 Y HA 0.092 4.643 4.550 0.002 0.000 0.335 254 Y C 1.260 177.163 175.900 0.006 0.000 1.213 254 Y CA 0.266 58.453 58.100 0.145 0.000 1.391 254 Y CB 0.511 39.150 38.460 0.297 0.000 1.293 254 Y HN 0.173 nan 8.280 nan 0.000 0.557 255 D N -1.132 119.397 120.400 0.215 0.000 2.624 255 D HA 0.129 4.770 4.640 0.002 0.000 0.257 255 D C 0.400 176.805 176.300 0.175 0.000 1.167 255 D CA -0.385 53.705 54.000 0.150 0.000 1.086 255 D CB 0.032 40.935 40.800 0.171 0.000 1.210 255 D HN 0.583 nan 8.370 nan 0.000 0.631 256 H N -1.358 117.833 119.070 0.203 0.000 2.551 256 H HA 0.201 4.758 4.556 0.002 0.000 0.266 256 H C 0.447 176.003 175.328 0.380 0.000 0.977 256 H CA 0.634 56.901 56.048 0.366 0.000 1.163 256 H CB -0.032 30.062 29.762 0.553 0.000 1.381 256 H HN 0.357 nan 8.280 nan 0.000 0.581 257 S N -1.611 114.279 115.700 0.316 0.000 2.661 257 S HA -0.031 4.440 4.470 0.002 0.000 0.265 257 S C 0.992 175.538 174.600 -0.091 0.000 1.225 257 S CA -0.580 57.724 58.200 0.174 0.000 0.986 257 S CB 0.189 63.585 63.200 0.327 0.000 1.008 257 S HN 0.304 nan 8.310 nan 0.000 0.565 258 Y N -0.204 120.004 120.300 -0.153 0.000 2.497 258 Y HA 0.012 4.563 4.550 0.002 0.000 0.292 258 Y C 1.804 177.538 175.900 -0.276 0.000 1.137 258 Y CA 1.098 59.008 58.100 -0.318 0.000 1.285 258 Y CB -0.649 37.583 38.460 -0.381 0.000 0.991 258 Y HN 0.693 nan 8.280 nan 0.000 0.556 259 Y N -2.041 118.325 120.300 0.111 0.000 2.224 259 Y HA -0.309 4.242 4.550 0.002 0.000 0.289 259 Y C 2.313 178.331 175.900 0.196 0.000 1.146 259 Y CA 1.604 59.782 58.100 0.131 0.000 1.182 259 Y CB -0.679 37.875 38.460 0.157 0.000 0.983 259 Y HN 0.215 nan 8.280 nan 0.000 0.524 260 F N 0.279 120.388 119.950 0.264 0.000 2.128 260 F HA -0.141 4.387 4.527 0.002 0.000 0.295 260 F C 1.963 177.782 175.800 0.032 0.000 1.100 260 F CA 1.338 59.488 58.000 0.249 0.000 1.260 260 F CB -0.485 38.700 39.000 0.308 0.000 1.009 260 F HN -0.110 nan 8.300 nan 0.000 0.476 261 I N 0.911 121.108 120.570 -0.621 0.000 2.163 261 I HA -0.354 3.817 4.170 0.002 0.000 0.243 261 I C 2.749 178.450 176.117 -0.692 0.000 1.085 261 I CA 1.701 62.339 61.300 -1.103 0.000 1.347 261 I CB -0.840 36.353 38.000 -1.345 0.000 1.044 261 I HN 0.360 nan 8.210 nan 0.000 0.408 262 S N -0.194 115.282 115.700 -0.374 0.000 2.382 262 S HA -0.197 4.274 4.470 0.002 0.000 0.228 262 S C 2.004 176.473 174.600 -0.218 0.000 1.027 262 S CA 1.820 59.886 58.200 -0.224 0.000 0.991 262 S CB -1.112 62.009 63.200 -0.132 0.000 0.823 262 S HN 0.394 nan 8.310 nan 0.000 0.469 263 T N 1.716 116.103 114.554 -0.278 0.000 2.684 263 T HA 0.088 4.439 4.350 0.002 0.000 0.267 263 T C 0.490 174.788 174.700 -0.671 0.000 1.036 263 T CA 1.188 62.989 62.100 -0.497 0.000 1.148 263 T CB -0.422 68.026 68.868 -0.699 0.000 0.863 263 T HN 0.420 nan 8.240 nan 0.000 0.436 267 D N 0.580 121.108 120.400 0.214 0.000 2.116 267 D HA -0.150 4.491 4.640 0.002 0.000 0.193 267 D C 1.766 178.171 176.300 0.175 0.000 0.998 267 D CA 1.241 55.366 54.000 0.210 0.000 0.836 267 D CB -0.236 40.724 40.800 0.267 0.000 0.951 267 D HN 0.493 nan 8.370 nan 0.000 0.449 268 H N -0.151 118.980 119.070 0.102 0.000 2.357 268 H HA 0.007 4.564 4.556 0.002 0.000 0.301 268 H C 2.426 177.741 175.328 -0.020 0.000 1.082 268 H CA 0.571 56.608 56.048 -0.020 0.000 1.342 268 H CB 0.015 29.846 29.762 0.115 0.000 1.389 268 H HN 0.144 nan 8.280 nan 0.000 0.511 269 L N 0.733 122.085 121.223 0.214 0.000 2.083 269 L HA -0.198 4.143 4.340 0.002 0.000 0.209 269 L C 2.428 179.360 176.870 0.104 0.000 1.083 269 L CA 1.332 56.257 54.840 0.141 0.000 0.752 269 L CB -0.233 41.917 42.059 0.151 0.000 0.899 269 L HN 0.191 nan 8.230 nan 0.000 0.433 270 K N -0.974 119.484 120.400 0.097 0.000 2.103 270 K HA -0.197 4.125 4.320 0.002 0.000 0.204 270 K C 1.978 178.600 176.600 0.037 0.000 1.052 270 K CA 1.166 57.491 56.287 0.064 0.000 0.945 270 K CB -0.291 32.249 32.500 0.067 0.000 0.722 270 K HN 0.397 nan 8.250 nan 0.000 0.443 271 W N 2.274 123.459 121.300 -0.193 0.000 2.317 271 W HA -0.267 4.393 4.660 0.001 0.000 0.318 271 W C 1.579 177.921 176.519 -0.295 0.000 1.227 271 W CA 1.750 58.910 57.345 -0.309 0.000 1.269 271 W CB -0.319 28.820 29.460 -0.536 0.000 1.155 271 W HN 0.257 nan 8.180 nan 0.000 0.484 272 H N -0.020 119.132 119.070 0.137 0.000 2.333 272 H HA -0.046 4.511 4.556 0.002 0.000 0.302 272 H C 2.444 177.758 175.328 -0.024 0.000 1.075 272 H CA 1.857 57.927 56.048 0.037 0.000 1.348 272 H CB -1.150 28.596 29.762 -0.025 0.000 1.393 272 H HN 0.187 nan 8.280 nan 0.000 0.509 273 A N 1.226 124.100 122.820 0.090 0.000 1.908 273 A HA -0.222 4.099 4.320 0.002 0.000 0.218 273 A C 2.363 179.939 177.584 -0.013 0.000 1.181 273 A CA 1.862 53.923 52.037 0.040 0.000 0.627 273 A CB -0.536 18.488 19.000 0.039 0.000 0.818 273 A HN 0.525 nan 8.150 nan 0.000 0.445 274 E N -0.444 119.718 120.200 -0.064 0.000 2.118 274 E HA -0.210 4.141 4.350 0.002 0.000 0.195 274 E C 2.041 178.559 176.600 -0.137 0.000 0.992 274 E CA 1.252 57.583 56.400 -0.114 0.000 0.804 274 E CB -0.034 29.560 29.700 -0.176 0.000 0.741 274 E HN 0.625 nan 8.360 nan 0.000 0.458 275 R N -0.514 119.892 120.500 -0.158 0.000 2.280 275 R HA 0.145 4.486 4.340 0.002 0.000 0.195 275 R C 2.249 178.521 176.300 -0.046 0.000 0.935 275 R CA -0.013 56.001 56.100 -0.144 0.000 1.033 275 R CB 0.215 30.386 30.300 -0.215 0.000 0.964 275 R HN 0.189 nan 8.270 nan 0.000 0.489 276 L N 0.027 121.248 121.223 -0.002 0.000 2.131 276 L HA 0.098 4.439 4.340 0.002 0.000 0.206 276 L C 1.122 177.993 176.870 0.002 0.000 1.087 276 L CA 0.752 55.608 54.840 0.026 0.000 0.767 276 L CB -0.475 41.616 42.059 0.053 0.000 0.917 276 L HN 0.355 nan 8.230 nan 0.000 0.441 277 G N 0.000 108.792 108.800 -0.013 0.000 5.446 277 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 277 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 277 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925