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 2wib_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKLTVGLIG NPNSGKTTLF NQLTGARQRV GNWAGVTVER KEGIFATTDH DATA SEQUENCE QVTLVDLPGT YSLTTIXXXX XLDEQIACHY ILSGDADMLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCVVALN MLDIAEKQQV RIDIDALAAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK IALDRHQANS DLELVHYPQP LLREADLLAQ QMSAQIPPRQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG DAADKLDIAL ANLSDEIDDP ALHIADARYQ DATA SEQUENCE TIAAICDAVS NT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 Q N 1.833 121.499 119.800 -0.224 0.000 2.185 2 Q HA 0.607 4.947 4.340 0.000 0.000 0.225 2 Q C -0.455 175.494 176.000 -0.086 0.000 0.983 2 Q CA -0.653 55.046 55.803 -0.173 0.000 0.950 2 Q CB 1.700 30.297 28.738 -0.235 0.000 1.176 2 Q HN 0.365 nan 8.270 nan 0.000 0.510 3 K N 0.857 121.262 120.400 0.007 0.000 2.323 3 K HA 0.466 4.786 4.320 0.000 0.000 0.259 3 K C -1.461 175.197 176.600 0.097 0.000 0.947 3 K CA -0.821 55.489 56.287 0.037 0.000 0.819 3 K CB 1.404 33.902 32.500 -0.003 0.000 1.109 3 K HN 0.229 nan 8.250 nan 0.000 0.429 4 L N 2.395 123.654 121.223 0.061 0.000 2.316 4 L HA 0.249 4.589 4.340 0.000 0.000 0.280 4 L C -0.577 176.258 176.870 -0.059 0.000 1.006 4 L CA -0.053 54.775 54.840 -0.019 0.000 0.836 4 L CB 1.755 43.701 42.059 -0.189 0.000 1.221 4 L HN 0.545 nan 8.230 nan 0.000 0.418 5 T N 4.077 118.617 114.554 -0.022 0.000 2.779 5 T HA 0.440 4.790 4.350 0.000 0.000 0.296 5 T C -0.287 174.426 174.700 0.021 0.000 0.938 5 T CA -0.063 62.041 62.100 0.006 0.000 1.119 5 T CB 0.441 69.336 68.868 0.044 0.000 0.891 5 T HN 0.289 nan 8.240 nan 0.000 0.526 6 V N 3.470 123.404 119.914 0.034 0.000 2.483 6 V HA 0.635 4.755 4.120 0.000 0.000 0.297 6 V C 0.679 176.841 176.094 0.114 0.000 1.027 6 V CA -0.922 61.413 62.300 0.059 0.000 0.855 6 V CB 1.914 33.757 31.823 0.034 0.000 0.995 6 V HN 0.989 nan 8.190 nan 0.000 0.424 7 G N 3.495 112.398 108.800 0.171 0.000 2.400 7 G HA2 0.595 4.555 3.960 0.000 0.000 0.301 7 G HA3 0.595 4.555 3.960 0.000 0.000 0.301 7 G C -1.229 173.743 174.900 0.120 0.000 1.154 7 G CA -0.405 44.791 45.100 0.159 0.000 0.852 7 G HN 0.566 nan 8.290 nan 0.000 0.511 8 L N 1.803 123.090 121.223 0.106 0.000 2.333 8 L HA 0.863 5.203 4.340 0.000 0.000 0.280 8 L C -0.824 176.100 176.870 0.090 0.000 1.004 8 L CA -0.924 53.979 54.840 0.105 0.000 0.820 8 L CB 1.561 43.707 42.059 0.144 0.000 1.247 8 L HN 0.490 nan 8.230 nan 0.000 0.416 9 I N 3.803 124.416 120.570 0.072 0.000 2.722 9 I HA 0.861 5.032 4.170 0.000 0.000 0.292 9 I C -0.762 175.376 176.117 0.035 0.000 1.267 9 I CA 0.235 61.570 61.300 0.058 0.000 1.036 9 I CB 2.103 40.148 38.000 0.075 0.000 1.281 9 I HN 0.716 nan 8.210 nan 0.000 0.423 10 G N 4.337 113.144 108.800 0.011 0.000 2.601 10 G HA2 0.300 4.260 3.960 0.000 0.000 0.291 10 G HA3 0.300 4.260 3.960 0.000 0.000 0.291 10 G C -1.667 173.186 174.900 -0.078 0.000 1.456 10 G CA -0.975 44.116 45.100 -0.015 0.000 0.804 10 G HN 0.578 nan 8.290 nan 0.000 0.499 11 N N 0.909 119.532 118.700 -0.127 0.000 2.345 11 N HA 0.234 4.974 4.740 0.000 0.000 0.243 11 N C -2.378 172.971 175.510 -0.269 0.000 1.246 11 N CA -0.608 52.252 53.050 -0.317 0.000 0.863 11 N CB 0.261 38.592 38.487 -0.260 0.000 1.096 11 N HN 0.153 nan 8.380 nan 0.000 0.446 12 P HA 0.013 nan 4.420 nan 0.000 0.264 12 P C -0.294 176.942 177.300 -0.106 0.000 1.183 12 P CA 0.421 63.401 63.100 -0.200 0.000 0.763 12 P CB 0.289 31.882 31.700 -0.178 0.000 0.807 13 N N 0.099 118.771 118.700 -0.048 0.000 2.815 13 N HA -0.125 4.615 4.740 0.000 0.000 0.249 13 N C 0.356 175.860 175.510 -0.010 0.000 1.114 13 N CA 1.203 54.245 53.050 -0.013 0.000 0.717 13 N CB -1.873 36.623 38.487 0.014 0.000 1.074 13 N HN 0.514 nan 8.380 nan 0.000 0.555 14 S N -1.487 114.200 115.700 -0.022 0.000 2.486 14 S HA 0.403 4.873 4.470 0.000 0.000 0.220 14 S C 1.417 176.015 174.600 -0.003 0.000 1.011 14 S CA 0.729 58.923 58.200 -0.010 0.000 0.921 14 S CB 1.044 64.235 63.200 -0.015 0.000 0.785 14 S HN 1.027 nan 8.310 nan 0.000 0.517 15 G N 1.750 110.548 108.800 -0.003 0.000 2.155 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.135 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.135 15 G C 0.441 175.350 174.900 0.014 0.000 1.023 15 G CA 0.194 45.296 45.100 0.004 0.000 0.688 15 G HN 0.441 nan 8.290 nan 0.000 0.499 16 K N -0.085 120.323 120.400 0.013 0.000 2.057 16 K HA -0.057 4.263 4.320 0.000 0.000 0.207 16 K C 2.517 179.164 176.600 0.079 0.000 1.049 16 K CA 2.171 58.482 56.287 0.040 0.000 0.931 16 K CB -0.258 32.259 32.500 0.028 0.000 0.714 16 K HN 0.277 nan 8.250 nan 0.000 0.440 17 T N 0.356 114.932 114.554 0.036 0.000 2.684 17 T HA -0.129 4.221 4.350 0.000 0.000 0.267 17 T C 1.744 176.489 174.700 0.075 0.000 1.036 17 T CA 1.958 64.077 62.100 0.032 0.000 1.148 17 T CB -0.514 68.339 68.868 -0.025 0.000 0.863 17 T HN 0.371 nan 8.240 nan 0.000 0.436 18 T N 2.149 116.728 114.554 0.042 0.000 2.788 18 T HA -0.030 4.320 4.350 0.000 0.000 0.268 18 T C 1.853 176.574 174.700 0.035 0.000 1.044 18 T CA 0.953 63.072 62.100 0.032 0.000 1.139 18 T CB -0.341 68.534 68.868 0.012 0.000 0.867 18 T HN 0.200 nan 8.240 nan 0.000 0.454 19 L N 0.065 121.313 121.223 0.042 0.000 2.307 19 L HA 0.351 4.691 4.340 0.000 0.000 0.211 19 L C 1.889 178.760 176.870 0.001 0.000 1.099 19 L CA 0.969 55.810 54.840 0.001 0.000 0.816 19 L CB -0.601 41.452 42.059 -0.010 0.000 0.952 19 L HN 0.202 nan 8.230 nan 0.000 0.455 20 F N 0.460 120.371 119.950 -0.066 0.000 2.171 20 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 20 F C 2.044 177.798 175.800 -0.077 0.000 1.090 20 F CA 1.686 59.646 58.000 -0.066 0.000 1.293 20 F CB -0.111 38.862 39.000 -0.044 0.000 1.013 20 F HN 0.235 nan 8.300 nan 0.000 0.486 21 N N -0.088 118.735 118.700 0.204 0.000 2.409 21 N HA -0.108 4.632 4.740 0.000 0.000 0.179 21 N C 1.724 177.209 175.510 -0.041 0.000 1.032 21 N CA 0.656 53.780 53.050 0.123 0.000 0.898 21 N CB -0.269 38.282 38.487 0.108 0.000 0.971 21 N HN 0.449 nan 8.380 nan 0.000 0.441 22 Q N 0.755 120.501 119.800 -0.091 0.000 2.033 22 Q HA 0.105 4.445 4.340 0.000 0.000 0.196 22 Q C 2.351 178.203 176.000 -0.245 0.000 0.970 22 Q CA 0.369 56.094 55.803 -0.130 0.000 0.828 22 Q CB -0.312 28.356 28.738 -0.117 0.000 0.895 22 Q HN 0.341 nan 8.270 nan 0.000 0.440 23 L N 0.561 121.545 121.223 -0.398 0.000 1.951 23 L HA -0.279 4.061 4.340 0.000 0.000 0.222 23 L C 2.627 179.165 176.870 -0.552 0.000 1.078 23 L CA 2.292 56.695 54.840 -0.728 0.000 0.778 23 L CB -1.334 40.136 42.059 -0.982 0.000 0.893 23 L HN 0.354 nan 8.230 nan 0.000 0.436 24 T N -3.485 110.822 114.554 -0.412 0.000 3.014 24 T HA 0.256 4.606 4.350 0.000 0.000 0.263 24 T C 1.396 176.045 174.700 -0.084 0.000 1.078 24 T CA 0.443 62.419 62.100 -0.207 0.000 1.135 24 T CB -0.152 68.542 68.868 -0.290 0.000 0.895 24 T HN 0.605 nan 8.240 nan 0.000 0.480 25 G N 1.845 110.601 108.800 -0.073 0.000 2.611 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.301 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.301 25 G C 1.263 176.174 174.900 0.019 0.000 1.233 25 G CA 0.812 45.901 45.100 -0.018 0.000 0.993 25 G HN 1.266 nan 8.290 nan 0.000 0.553 26 A N -0.137 122.693 122.820 0.018 0.000 2.119 26 A HA 0.254 4.574 4.320 0.000 0.000 0.216 26 A C 1.803 179.409 177.584 0.036 0.000 1.152 26 A CA 1.517 53.571 52.037 0.028 0.000 0.708 26 A CB -0.117 18.894 19.000 0.019 0.000 0.805 26 A HN 0.575 nan 8.150 nan 0.000 0.460 27 R N 1.222 121.741 120.500 0.032 0.000 3.688 27 R HA 0.169 4.509 4.340 0.000 0.000 0.194 27 R C -0.602 175.733 176.300 0.058 0.000 1.677 27 R CA 0.219 56.342 56.100 0.038 0.000 1.351 27 R CB -0.511 29.810 30.300 0.034 0.000 1.338 27 R HN 0.784 nan 8.270 nan 0.000 0.731 28 Q N -1.499 118.351 119.800 0.084 0.000 2.426 28 Q HA 0.686 5.026 4.340 0.000 0.000 0.278 28 Q C -1.063 174.993 176.000 0.092 0.000 1.007 28 Q CA -1.132 54.757 55.803 0.144 0.000 0.850 28 Q CB 1.412 30.329 28.738 0.299 0.000 1.427 28 Q HN 0.274 nan 8.270 nan 0.000 0.391 29 R N 0.391 120.934 120.500 0.072 0.000 2.888 29 R HA 0.814 5.154 4.340 0.000 0.000 0.264 29 R C -1.046 175.249 176.300 -0.008 0.000 1.045 29 R CA -0.352 55.761 56.100 0.023 0.000 0.962 29 R CB 1.137 31.442 30.300 0.008 0.000 1.210 29 R HN 0.524 nan 8.270 nan 0.000 0.479 30 V N 1.314 121.209 119.914 -0.031 0.000 2.406 30 V HA 0.682 4.802 4.120 0.000 0.000 0.272 30 V C 1.025 177.087 176.094 -0.053 0.000 1.043 30 V CA -0.077 62.187 62.300 -0.060 0.000 0.915 30 V CB 0.970 32.764 31.823 -0.049 0.000 0.988 30 V HN 1.120 nan 8.190 nan 0.000 0.466 31 G N 3.016 111.766 108.800 -0.084 0.000 2.795 31 G HA2 0.640 4.600 3.960 0.000 0.000 0.267 31 G HA3 0.640 4.600 3.960 0.000 0.000 0.267 31 G C 0.044 174.919 174.900 -0.042 0.000 1.362 31 G CA 0.008 45.068 45.100 -0.067 0.000 1.048 31 G HN 0.852 nan 8.290 nan 0.000 0.547 32 N N -1.897 116.800 118.700 -0.004 0.000 2.383 32 N HA 0.312 5.052 4.740 0.000 0.000 0.288 32 N C 0.827 176.410 175.510 0.122 0.000 1.320 32 N CA 0.630 53.719 53.050 0.066 0.000 0.941 32 N CB 0.118 38.651 38.487 0.077 0.000 1.078 32 N HN 0.702 nan 8.380 nan 0.000 0.509 33 W N -2.373 118.937 121.300 0.017 0.000 3.227 33 W HA 0.510 5.170 4.660 -0.000 0.000 0.246 33 W C 1.587 178.135 176.519 0.048 0.000 1.007 33 W CA 1.861 59.219 57.345 0.022 0.000 1.925 33 W CB 0.635 30.108 29.460 0.023 0.000 1.062 33 W HN 0.877 nan 8.180 nan 0.000 0.649 34 A N -1.530 121.533 122.820 0.404 0.000 2.373 34 A HA 0.212 4.532 4.320 0.000 0.000 0.190 34 A C 1.108 178.798 177.584 0.176 0.000 1.544 34 A CA 0.168 52.358 52.037 0.255 0.000 1.699 34 A CB -1.174 17.988 19.000 0.269 0.000 1.614 34 A HN 0.145 nan 8.150 nan 0.000 0.667 35 G N 1.284 110.183 108.800 0.166 0.000 2.279 35 G HA2 0.421 4.381 3.960 0.000 0.000 0.285 35 G HA3 0.421 4.381 3.960 0.000 0.000 0.285 35 G C 0.963 175.935 174.900 0.119 0.000 0.910 35 G CA 0.915 46.059 45.100 0.075 0.000 1.477 35 G HN 1.463 nan 8.290 nan 0.000 0.385 36 V N 3.321 123.289 119.914 0.091 0.000 2.216 36 V HA -0.012 4.108 4.120 0.000 0.000 0.243 36 V C 3.044 179.196 176.094 0.097 0.000 1.044 36 V CA 3.438 65.797 62.300 0.099 0.000 0.995 36 V CB -1.452 30.409 31.823 0.064 0.000 0.633 36 V HN 0.731 nan 8.190 nan 0.000 0.446 37 T N -0.322 114.272 114.554 0.065 0.000 2.822 37 T HA 0.275 4.625 4.350 0.000 0.000 0.270 37 T C 1.185 175.929 174.700 0.072 0.000 1.064 37 T CA 1.898 64.030 62.100 0.054 0.000 1.131 37 T CB -1.288 67.600 68.868 0.033 0.000 0.858 37 T HN 1.604 nan 8.240 nan 0.000 0.483 38 V N 1.223 121.196 119.914 0.100 0.000 2.572 38 V HA 0.637 4.757 4.120 0.000 0.000 0.291 38 V C 0.373 176.600 176.094 0.220 0.000 1.039 38 V CA -0.220 62.165 62.300 0.141 0.000 1.055 38 V CB -0.430 31.460 31.823 0.113 0.000 0.969 38 V HN 0.703 nan 8.190 nan 0.000 0.482 39 E N 4.467 124.768 120.200 0.168 0.000 2.216 39 E HA 0.720 5.070 4.350 0.000 0.000 0.279 39 E C -0.080 176.571 176.600 0.084 0.000 0.997 39 E CA -0.461 55.996 56.400 0.096 0.000 0.817 39 E CB 1.049 30.766 29.700 0.030 0.000 1.096 39 E HN 1.148 nan 8.360 nan 0.000 0.393 40 R N 0.128 120.551 120.500 -0.127 0.000 2.807 40 R HA 0.675 5.015 4.340 0.000 0.000 0.276 40 R C -0.619 175.488 176.300 -0.321 0.000 0.979 40 R CA -0.942 54.936 56.100 -0.371 0.000 0.928 40 R CB 1.566 31.172 30.300 -1.156 0.000 1.191 40 R HN 0.276 nan 8.270 nan 0.000 0.471 41 K N 0.691 120.892 120.400 -0.332 0.000 2.156 41 K HA 0.513 4.833 4.320 0.000 0.000 0.271 41 K C -0.602 175.917 176.600 -0.135 0.000 0.995 41 K CA -0.328 55.785 56.287 -0.291 0.000 0.890 41 K CB 1.646 33.796 32.500 -0.584 0.000 1.073 41 K HN 0.784 nan 8.250 nan 0.000 0.454 42 E N 0.763 120.987 120.200 0.040 0.000 2.317 42 E HA 0.682 5.032 4.350 0.000 0.000 0.270 42 E C -0.543 176.193 176.600 0.226 0.000 0.885 42 E CA -0.803 55.685 56.400 0.146 0.000 0.760 42 E CB 2.087 31.774 29.700 -0.022 0.000 1.227 42 E HN 0.763 nan 8.360 nan 0.000 0.434 43 G N -0.452 108.440 108.800 0.153 0.000 2.721 43 G HA2 0.770 4.730 3.960 0.000 0.000 0.296 43 G HA3 0.770 4.730 3.960 0.000 0.000 0.296 43 G C -0.776 174.131 174.900 0.013 0.000 1.383 43 G CA -0.020 45.119 45.100 0.064 0.000 0.788 43 G HN 1.349 nan 8.290 nan 0.000 0.500 44 I N -2.081 118.509 120.570 0.033 0.000 2.894 44 I HA 0.917 5.087 4.170 0.000 0.000 0.302 44 I C -0.835 175.371 176.117 0.147 0.000 1.188 44 I CA -1.291 60.021 61.300 0.021 0.000 1.014 44 I CB 2.396 40.386 38.000 -0.017 0.000 1.242 44 I HN 0.696 nan 8.210 nan 0.000 0.430 45 F N 1.511 121.414 119.950 -0.079 0.000 3.215 45 F HA 0.979 5.506 4.527 0.000 0.000 0.326 45 F C -1.390 174.389 175.800 -0.035 0.000 1.189 45 F CA -1.093 56.869 58.000 -0.064 0.000 0.905 45 F CB 1.271 40.218 39.000 -0.088 0.000 1.485 45 F HN 0.722 nan 8.300 nan 0.000 0.508 46 A N 0.952 123.851 122.820 0.131 0.000 2.459 46 A HA 0.660 4.980 4.320 0.000 0.000 0.296 46 A C -0.606 177.060 177.584 0.137 0.000 1.039 46 A CA -0.190 51.837 52.037 -0.016 0.000 0.698 46 A CB 0.900 19.890 19.000 -0.015 0.000 1.261 46 A HN 1.207 nan 8.150 nan 0.000 0.405 47 T N -0.524 114.085 114.554 0.092 0.000 2.874 47 T HA 0.441 4.791 4.350 0.000 0.000 0.281 47 T C 1.398 176.148 174.700 0.082 0.000 0.994 47 T CA 0.573 62.755 62.100 0.136 0.000 1.015 47 T CB 0.727 69.682 68.868 0.145 0.000 1.028 47 T HN 0.592 nan 8.240 nan 0.000 0.523 48 T N 1.423 116.019 114.554 0.071 0.000 2.635 48 T HA -0.196 4.154 4.350 0.000 0.000 0.265 48 T C 1.050 175.764 174.700 0.023 0.000 1.058 48 T CA 2.363 64.489 62.100 0.042 0.000 1.162 48 T CB -0.620 68.271 68.868 0.037 0.000 0.859 48 T HN 0.774 nan 8.240 nan 0.000 0.449 49 D N -0.466 119.961 120.400 0.045 0.000 2.349 49 D HA 0.189 4.829 4.640 0.000 0.000 0.214 49 D C 0.286 176.475 176.300 -0.185 0.000 1.063 49 D CA 0.274 54.246 54.000 -0.046 0.000 0.847 49 D CB 0.219 41.000 40.800 -0.032 0.000 0.933 49 D HN 0.496 nan 8.370 nan 0.000 0.513 50 H N -0.599 118.441 119.070 -0.051 0.000 3.012 50 H HA 0.345 4.901 4.556 0.000 0.000 0.367 50 H C -0.791 174.450 175.328 -0.145 0.000 1.211 50 H CA -0.616 55.377 56.048 -0.092 0.000 1.139 50 H CB 1.480 31.178 29.762 -0.108 0.000 1.838 50 H HN -0.303 nan 8.280 nan 0.000 0.550 51 Q N 1.839 121.629 119.800 -0.017 0.000 2.394 51 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 51 Q C -1.013 174.863 176.000 -0.206 0.000 1.021 51 Q CA -0.692 55.039 55.803 -0.120 0.000 0.805 51 Q CB 1.998 30.688 28.738 -0.080 0.000 1.226 51 Q HN 0.257 nan 8.270 nan 0.000 0.476 52 V N 2.306 121.945 119.914 -0.458 0.000 2.439 52 V HA 0.278 4.398 4.120 0.000 0.000 0.282 52 V C 0.280 176.136 176.094 -0.397 0.000 1.039 52 V CA -0.483 61.477 62.300 -0.566 0.000 0.913 52 V CB 1.764 32.867 31.823 -1.200 0.000 0.983 52 V HN 0.666 nan 8.190 nan 0.000 0.460 53 T N 6.321 120.750 114.554 -0.209 0.000 2.728 53 T HA 0.414 4.764 4.350 0.000 0.000 0.296 53 T C -0.448 174.213 174.700 -0.065 0.000 0.940 53 T CA -0.065 61.972 62.100 -0.104 0.000 1.013 53 T CB 0.498 69.336 68.868 -0.050 0.000 0.912 53 T HN 0.351 nan 8.240 nan 0.000 0.484 54 L N 6.618 127.828 121.223 -0.021 0.000 2.265 54 L HA 0.490 4.831 4.340 0.000 0.000 0.289 54 L C -0.579 176.335 176.870 0.072 0.000 1.033 54 L CA -0.423 54.436 54.840 0.031 0.000 0.814 54 L CB 1.015 43.063 42.059 -0.018 0.000 1.203 54 L HN 0.367 nan 8.230 nan 0.000 0.423 55 V N 4.379 124.322 119.914 0.047 0.000 2.353 55 V HA 0.187 4.307 4.120 0.000 0.000 0.264 55 V C -0.077 176.026 176.094 0.015 0.000 1.049 55 V CA -0.749 61.520 62.300 -0.051 0.000 0.896 55 V CB 0.967 32.645 31.823 -0.242 0.000 1.025 55 V HN 0.756 nan 8.190 nan 0.000 0.475 56 D N 5.289 125.740 120.400 0.085 0.000 2.339 56 D HA 0.287 4.927 4.640 0.000 0.000 0.256 56 D C -0.212 176.064 176.300 -0.039 0.000 1.214 56 D CA 0.011 54.038 54.000 0.045 0.000 0.877 56 D CB 0.583 41.275 40.800 -0.180 0.000 1.111 56 D HN 0.429 nan 8.370 nan 0.000 0.478 57 L N 5.088 126.339 121.223 0.047 0.000 2.357 57 L HA 0.449 4.789 4.340 0.000 0.000 0.273 57 L C -1.905 175.033 176.870 0.113 0.000 1.080 57 L CA -2.216 52.712 54.840 0.146 0.000 0.803 57 L CB 1.300 43.440 42.059 0.135 0.000 1.174 57 L HN 0.366 nan 8.230 nan 0.000 0.443 58 P HA 0.049 nan 4.420 nan 0.000 0.267 58 P C -0.023 177.297 177.300 0.034 0.000 1.205 58 P CA -0.192 62.954 63.100 0.078 0.000 0.765 58 P CB 0.533 32.282 31.700 0.081 0.000 0.828 59 G N 1.913 110.710 108.800 -0.006 0.000 2.432 59 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 59 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 59 G C -0.398 174.454 174.900 -0.079 0.000 1.291 59 G CA 0.259 45.327 45.100 -0.054 0.000 0.863 59 G HN 0.546 nan 8.290 nan 0.000 0.560 60 T N 0.362 114.842 114.554 -0.122 0.000 2.853 60 T HA 0.378 4.728 4.350 0.000 0.000 0.311 60 T C 0.117 174.704 174.700 -0.188 0.000 1.307 60 T CA -0.556 61.484 62.100 -0.100 0.000 1.019 60 T CB 1.001 69.895 68.868 0.043 0.000 1.264 60 T HN 0.363 nan 8.240 nan 0.000 0.497 61 Y N 1.476 121.816 120.300 0.067 0.000 2.490 61 Y HA 0.444 4.994 4.550 -0.000 0.000 0.285 61 Y C 1.453 177.432 175.900 0.131 0.000 1.117 61 Y CA 0.391 58.533 58.100 0.070 0.000 1.262 61 Y CB 0.603 39.069 38.460 0.010 0.000 1.043 61 Y HN 0.558 nan 8.280 nan 0.000 0.553 62 S N -1.335 114.533 115.700 0.280 0.000 2.556 62 S HA 0.259 4.729 4.470 0.000 0.000 0.280 62 S C 0.002 174.753 174.600 0.252 0.000 1.141 62 S CA -0.747 57.645 58.200 0.321 0.000 0.883 62 S CB 0.156 63.543 63.200 0.312 0.000 1.103 62 S HN 0.146 nan 8.310 nan 0.000 0.453 63 L N 2.111 123.502 121.223 0.281 0.000 2.027 63 L HA 0.049 4.389 4.340 0.000 0.000 0.206 63 L C 1.224 178.238 176.870 0.240 0.000 1.074 63 L CA 0.991 55.991 54.840 0.266 0.000 0.745 63 L CB -0.963 41.300 42.059 0.339 0.000 0.898 63 L HN 0.741 nan 8.230 nan 0.000 0.433 64 T N 1.024 115.719 114.554 0.234 0.000 2.765 64 T HA 0.219 4.569 4.350 0.000 0.000 0.275 64 T C 0.329 175.089 174.700 0.100 0.000 1.007 64 T CA 0.690 62.867 62.100 0.130 0.000 1.175 64 T CB -0.002 68.935 68.868 0.116 0.000 0.993 64 T HN 0.431 nan 8.240 nan 0.000 0.510 65 T N 0.206 114.801 114.554 0.067 0.000 2.952 65 T HA 0.892 5.242 4.350 0.000 0.000 0.286 65 T C 0.119 174.834 174.700 0.025 0.000 1.024 65 T CA -0.237 61.891 62.100 0.046 0.000 1.029 65 T CB 0.761 69.653 68.868 0.041 0.000 1.094 65 T HN 1.243 nan 8.240 nan 0.000 0.515 73 D N 1.101 121.498 120.400 -0.006 0.000 2.084 73 D HA 0.105 4.745 4.640 0.000 0.000 0.199 73 D C 2.228 178.542 176.300 0.022 0.000 0.981 73 D CA 2.011 56.016 54.000 0.008 0.000 0.841 73 D CB -0.302 40.517 40.800 0.031 0.000 0.997 73 D HN 0.766 nan 8.370 nan 0.000 0.454 74 E N 0.925 121.154 120.200 0.049 0.000 2.147 74 E HA -0.300 4.050 4.350 0.000 0.000 0.199 74 E C 2.167 178.798 176.600 0.052 0.000 1.005 74 E CA 2.682 59.125 56.400 0.072 0.000 0.810 74 E CB -1.584 28.169 29.700 0.089 0.000 0.736 74 E HN 0.477 nan 8.360 nan 0.000 0.460 75 Q N -0.565 119.244 119.800 0.014 0.000 1.967 75 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 75 Q C 2.788 178.762 176.000 -0.045 0.000 0.985 75 Q CA 3.307 59.105 55.803 -0.009 0.000 0.839 75 Q CB -1.457 27.258 28.738 -0.038 0.000 0.906 75 Q HN 1.460 nan 8.270 nan 0.000 0.423 76 I N 0.494 120.977 120.570 -0.145 0.000 2.361 76 I HA 0.275 4.445 4.170 0.000 0.000 0.251 76 I C 2.765 178.755 176.117 -0.211 0.000 1.133 76 I CA 2.206 63.309 61.300 -0.328 0.000 1.413 76 I CB -1.816 35.816 38.000 -0.614 0.000 1.073 76 I HN 0.758 nan 8.210 nan 0.000 0.424 77 A N -0.837 121.952 122.820 -0.053 0.000 1.821 77 A HA -0.239 4.081 4.320 0.000 0.000 0.215 77 A C 2.549 180.206 177.584 0.122 0.000 1.216 77 A CA 1.717 53.792 52.037 0.064 0.000 0.615 77 A CB -1.644 17.407 19.000 0.084 0.000 0.862 77 A HN 0.730 nan 8.150 nan 0.000 0.450 78 C N -1.469 117.900 119.300 0.116 0.000 2.304 78 C HA -0.293 4.167 4.460 0.000 0.000 0.269 78 C C 2.678 177.732 174.990 0.107 0.000 1.136 78 C CA 2.090 61.184 59.018 0.126 0.000 1.796 78 C CB -1.722 26.115 27.740 0.163 0.000 2.017 78 C HN 0.839 nan 8.230 nan 0.000 0.431 79 H N -2.131 116.952 119.070 0.022 0.000 2.400 79 H HA -0.255 4.301 4.556 -0.000 0.000 0.295 79 H C 1.856 177.199 175.328 0.025 0.000 1.118 79 H CA 2.679 58.729 56.048 0.004 0.000 1.256 79 H CB -0.474 29.264 29.762 -0.040 0.000 1.365 79 H HN 0.765 nan 8.280 nan 0.000 0.502 80 Y N 0.226 120.484 120.300 -0.071 0.000 2.269 80 Y HA -0.007 4.543 4.550 0.000 0.000 0.294 80 Y C 2.174 178.059 175.900 -0.026 0.000 1.120 80 Y CA 1.502 59.586 58.100 -0.027 0.000 1.159 80 Y CB -0.031 38.510 38.460 0.135 0.000 1.024 80 Y HN 0.222 nan 8.280 nan 0.000 0.532 81 I N -0.155 120.422 120.570 0.011 0.000 2.546 81 I HA -0.214 3.956 4.170 0.000 0.000 0.255 81 I C 1.830 177.827 176.117 -0.200 0.000 1.163 81 I CA 1.091 62.337 61.300 -0.089 0.000 1.457 81 I CB -0.533 37.469 38.000 0.003 0.000 1.092 81 I HN 0.269 nan 8.210 nan 0.000 0.434 82 L N 0.916 122.031 121.223 -0.180 0.000 2.418 82 L HA -0.053 4.287 4.340 0.000 0.000 0.218 82 L C 2.802 179.531 176.870 -0.235 0.000 1.125 82 L CA 0.782 55.517 54.840 -0.175 0.000 0.835 82 L CB -0.296 41.704 42.059 -0.098 0.000 0.953 82 L HN 0.321 nan 8.230 nan 0.000 0.454 83 S N 0.429 115.919 115.700 -0.351 0.000 2.402 83 S HA -0.185 4.285 4.470 0.000 0.000 0.233 83 S C 1.808 176.252 174.600 -0.260 0.000 1.030 83 S CA 1.192 59.186 58.200 -0.343 0.000 1.003 83 S CB -0.616 62.347 63.200 -0.394 0.000 0.813 83 S HN 0.577 nan 8.310 nan 0.000 0.477 84 G N 0.411 109.042 108.800 -0.283 0.000 2.166 84 G HA2 -0.411 3.549 3.960 0.000 0.000 0.260 84 G HA3 -0.411 3.549 3.960 0.000 0.000 0.260 84 G C 0.617 175.401 174.900 -0.194 0.000 0.986 84 G CA 1.341 46.317 45.100 -0.206 0.000 0.683 84 G HN 0.975 nan 8.290 nan 0.000 0.527 85 D N 0.158 120.396 120.400 -0.271 0.000 2.103 85 D HA 0.302 4.942 4.640 0.000 0.000 0.190 85 D C 1.879 178.120 176.300 -0.099 0.000 0.997 85 D CA 2.423 56.322 54.000 -0.168 0.000 0.833 85 D CB -0.558 40.154 40.800 -0.147 0.000 0.961 85 D HN 1.982 nan 8.370 nan 0.000 0.447 86 A N 0.295 123.023 122.820 -0.153 0.000 2.565 86 A HA 0.336 4.656 4.320 0.000 0.000 0.237 86 A C 0.649 178.215 177.584 -0.031 0.000 1.053 86 A CA 0.670 52.710 52.037 0.005 0.000 0.755 86 A CB 0.336 19.387 19.000 0.083 0.000 0.980 86 A HN 0.439 nan 8.150 nan 0.000 0.506 87 D N 0.995 121.390 120.400 -0.008 0.000 2.366 87 D HA 0.175 4.815 4.640 0.000 0.000 0.205 87 D C 0.237 176.525 176.300 -0.020 0.000 1.022 87 D CA 0.944 54.929 54.000 -0.025 0.000 0.868 87 D CB 0.227 41.010 40.800 -0.029 0.000 0.953 87 D HN 0.574 nan 8.370 nan 0.000 0.514 88 M N 0.483 120.086 119.600 0.003 0.000 2.520 88 M HA 0.364 4.844 4.480 0.000 0.000 0.280 88 M C -1.539 174.791 176.300 0.049 0.000 1.232 88 M CA -0.540 54.774 55.300 0.022 0.000 0.892 88 M CB 3.219 35.825 32.600 0.010 0.000 1.728 88 M HN -0.292 nan 8.290 nan 0.000 0.475 89 L N 2.641 123.895 121.223 0.051 0.000 2.362 89 L HA 0.623 4.963 4.340 0.000 0.000 0.271 89 L C -0.814 176.086 176.870 0.050 0.000 1.002 89 L CA -1.030 53.848 54.840 0.064 0.000 0.818 89 L CB 2.362 44.455 42.059 0.056 0.000 1.298 89 L HN 0.539 nan 8.230 nan 0.000 0.420 90 I N 2.260 122.864 120.570 0.057 0.000 2.315 90 I HA 0.205 4.375 4.170 0.000 0.000 0.291 90 I C -0.312 175.829 176.117 0.039 0.000 1.006 90 I CA -0.241 61.084 61.300 0.041 0.000 1.265 90 I CB 1.191 39.217 38.000 0.044 0.000 1.387 90 I HN 0.544 nan 8.210 nan 0.000 0.475 91 N N 6.636 125.349 118.700 0.022 0.000 2.558 91 N HA 0.269 5.009 4.740 0.000 0.000 0.242 91 N C -1.029 174.489 175.510 0.013 0.000 0.979 91 N CA -0.367 52.695 53.050 0.021 0.000 0.931 91 N CB 1.187 39.682 38.487 0.014 0.000 1.122 91 N HN 0.286 nan 8.380 nan 0.000 0.508 92 V N 3.658 123.582 119.914 0.017 0.000 2.408 92 V HA 0.324 4.444 4.120 0.000 0.000 0.267 92 V C 0.168 176.266 176.094 0.008 0.000 1.047 92 V CA -0.558 61.748 62.300 0.010 0.000 0.937 92 V CB 0.867 32.698 31.823 0.013 0.000 0.999 92 V HN 0.333 nan 8.190 nan 0.000 0.472 93 V N 3.696 123.614 119.914 0.007 0.000 2.628 93 V HA 0.359 4.479 4.120 0.000 0.000 0.306 93 V C -0.157 175.944 176.094 0.012 0.000 1.045 93 V CA -0.733 61.574 62.300 0.013 0.000 0.905 93 V CB 2.208 34.041 31.823 0.016 0.000 0.997 93 V HN 0.892 nan 8.190 nan 0.000 0.436 94 D N 3.442 123.853 120.400 0.017 0.000 2.344 94 D HA 0.289 4.929 4.640 0.000 0.000 0.253 94 D C 0.952 177.264 176.300 0.020 0.000 1.255 94 D CA 0.198 54.209 54.000 0.017 0.000 0.894 94 D CB 1.681 42.495 40.800 0.023 0.000 1.067 94 D HN 0.627 nan 8.370 nan 0.000 0.492 95 A N 3.108 125.936 122.820 0.014 0.000 2.121 95 A HA -0.133 4.187 4.320 0.000 0.000 0.218 95 A C 2.025 179.619 177.584 0.016 0.000 1.154 95 A CA 1.429 53.474 52.037 0.013 0.000 0.679 95 A CB -0.380 18.625 19.000 0.008 0.000 0.795 95 A HN 0.582 nan 8.150 nan 0.000 0.458 96 S N -1.113 114.598 115.700 0.017 0.000 2.561 96 S HA 0.034 4.504 4.470 0.000 0.000 0.225 96 S C 0.354 174.968 174.600 0.024 0.000 0.977 96 S CA 0.759 58.971 58.200 0.018 0.000 0.926 96 S CB -0.371 62.839 63.200 0.016 0.000 0.769 96 S HN 0.542 nan 8.310 nan 0.000 0.533 97 N N 0.245 118.964 118.700 0.032 0.000 2.651 97 N HA 0.339 5.079 4.740 0.000 0.000 0.277 97 N C 0.065 175.605 175.510 0.049 0.000 1.787 97 N CA -0.214 52.861 53.050 0.042 0.000 0.818 97 N CB 1.055 39.575 38.487 0.055 0.000 1.316 97 N HN 0.039 nan 8.380 nan 0.000 0.503 98 L N 1.240 122.487 121.223 0.041 0.000 1.956 98 L HA -0.123 4.217 4.340 0.000 0.000 0.216 98 L C 2.266 179.171 176.870 0.060 0.000 1.073 98 L CA 2.062 56.928 54.840 0.044 0.000 0.762 98 L CB -0.407 41.670 42.059 0.031 0.000 0.889 98 L HN 0.501 nan 8.230 nan 0.000 0.433 99 E N -1.025 119.209 120.200 0.057 0.000 2.219 99 E HA -0.298 4.052 4.350 0.000 0.000 0.198 99 E C 2.158 178.818 176.600 0.101 0.000 0.998 99 E CA 1.685 58.128 56.400 0.073 0.000 0.818 99 E CB 0.033 29.766 29.700 0.055 0.000 0.741 99 E HN 0.510 nan 8.360 nan 0.000 0.477 100 R N 1.070 121.626 120.500 0.092 0.000 2.075 100 R HA -0.020 4.320 4.340 0.000 0.000 0.226 100 R C 1.851 178.250 176.300 0.165 0.000 1.114 100 R CA 1.507 57.676 56.100 0.115 0.000 0.972 100 R CB -1.493 28.871 30.300 0.106 0.000 0.869 100 R HN 0.346 nan 8.270 nan 0.000 0.437 101 N N 0.472 119.251 118.700 0.132 0.000 2.270 101 N HA 0.016 4.756 4.740 0.000 0.000 0.181 101 N C 1.722 177.315 175.510 0.139 0.000 1.016 101 N CA 1.105 54.230 53.050 0.124 0.000 0.870 101 N CB 0.040 38.572 38.487 0.075 0.000 0.979 101 N HN 0.309 nan 8.380 nan 0.000 0.431 102 L N 0.242 121.542 121.223 0.130 0.000 2.450 102 L HA -0.158 4.182 4.340 0.000 0.000 0.224 102 L C 2.109 179.062 176.870 0.139 0.000 1.149 102 L CA 0.654 55.558 54.840 0.106 0.000 0.816 102 L CB -0.361 41.744 42.059 0.076 0.000 0.932 102 L HN 0.220 nan 8.230 nan 0.000 0.449 103 Y N 0.134 120.478 120.300 0.074 0.000 2.220 103 Y HA -0.264 4.286 4.550 0.000 0.000 0.291 103 Y C 2.312 178.276 175.900 0.105 0.000 1.129 103 Y CA 1.417 59.571 58.100 0.089 0.000 1.161 103 Y CB 0.128 38.648 38.460 0.100 0.000 0.997 103 Y HN 0.080 nan 8.280 nan 0.000 0.522 104 L N -0.230 121.191 121.223 0.330 0.000 2.017 104 L HA -0.188 4.152 4.340 0.000 0.000 0.208 104 L C 2.211 179.129 176.870 0.080 0.000 1.073 104 L CA 2.566 57.526 54.840 0.199 0.000 0.745 104 L CB -1.229 40.935 42.059 0.176 0.000 0.894 104 L HN 0.233 nan 8.230 nan 0.000 0.432 105 T N 0.054 114.646 114.554 0.063 0.000 2.649 105 T HA -0.301 4.049 4.350 0.000 0.000 0.268 105 T C 1.854 176.552 174.700 -0.004 0.000 1.036 105 T CA 2.257 64.372 62.100 0.024 0.000 1.157 105 T CB -0.579 68.302 68.868 0.022 0.000 0.861 105 T HN 0.278 nan 8.240 nan 0.000 0.445 106 L N 0.528 121.733 121.223 -0.029 0.000 2.093 106 L HA -0.060 4.280 4.340 0.000 0.000 0.208 106 L C 2.770 179.626 176.870 -0.024 0.000 1.085 106 L CA 1.584 56.394 54.840 -0.051 0.000 0.755 106 L CB -0.462 41.519 42.059 -0.129 0.000 0.904 106 L HN 0.286 nan 8.230 nan 0.000 0.435 107 Q N -0.834 118.953 119.800 -0.022 0.000 2.050 107 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 107 Q C 2.253 178.234 176.000 -0.033 0.000 0.980 107 Q CA 1.808 57.679 55.803 0.113 0.000 0.840 107 Q CB -0.280 28.578 28.738 0.201 0.000 0.898 107 Q HN 0.498 nan 8.270 nan 0.000 0.424 108 L N 0.374 121.569 121.223 -0.048 0.000 2.043 108 L HA -0.237 4.103 4.340 0.000 0.000 0.212 108 L C 2.315 179.117 176.870 -0.114 0.000 1.075 108 L CA 1.106 55.879 54.840 -0.111 0.000 0.752 108 L CB -0.644 41.384 42.059 -0.050 0.000 0.891 108 L HN 0.223 nan 8.230 nan 0.000 0.432 109 L N -0.493 120.698 121.223 -0.054 0.000 2.275 109 L HA -0.150 4.190 4.340 0.000 0.000 0.215 109 L C 2.309 179.154 176.870 -0.042 0.000 1.119 109 L CA 0.948 55.765 54.840 -0.037 0.000 0.790 109 L CB -0.443 41.610 42.059 -0.010 0.000 0.919 109 L HN 0.304 nan 8.230 nan 0.000 0.443 110 E N -0.177 120.000 120.200 -0.039 0.000 2.427 110 E HA -0.074 4.276 4.350 0.000 0.000 0.196 110 E C 2.140 178.691 176.600 -0.081 0.000 1.028 110 E CA 0.365 56.788 56.400 0.039 0.000 0.864 110 E CB 0.215 30.068 29.700 0.255 0.000 0.813 110 E HN 0.507 nan 8.360 nan 0.000 0.514 111 L N -0.970 120.081 121.223 -0.287 0.000 2.354 111 L HA 0.101 4.441 4.340 0.000 0.000 0.212 111 L C 1.530 178.285 176.870 -0.192 0.000 1.091 111 L CA 0.680 55.283 54.840 -0.395 0.000 0.828 111 L CB 0.224 41.928 42.059 -0.591 0.000 0.973 111 L HN 0.334 nan 8.230 nan 0.000 0.461 112 G N 0.371 109.094 108.800 -0.128 0.000 2.176 112 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 112 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 112 G C 0.348 175.213 174.900 -0.060 0.000 0.979 112 G CA -0.143 44.919 45.100 -0.063 0.000 0.641 112 G HN 0.127 nan 8.290 nan 0.000 0.530 113 I N 2.233 122.749 120.570 -0.090 0.000 2.919 113 I HA 0.092 4.262 4.170 0.000 0.000 0.299 113 I C -1.354 174.757 176.117 -0.010 0.000 1.221 113 I CA -1.842 59.422 61.300 -0.061 0.000 1.424 113 I CB -0.840 37.118 38.000 -0.069 0.000 1.358 113 I HN 0.016 nan 8.210 nan 0.000 0.551 114 P HA 0.113 nan 4.420 nan 0.000 0.269 114 P C -0.453 176.919 177.300 0.120 0.000 1.209 114 P CA -0.155 62.992 63.100 0.078 0.000 0.776 114 P CB 0.773 32.474 31.700 0.003 0.000 0.876 115 C N 2.620 122.041 119.300 0.202 0.000 2.931 115 C HA 0.336 4.797 4.460 0.000 0.000 0.370 115 C C -0.581 174.372 174.990 -0.063 0.000 1.071 115 C CA -0.308 58.746 59.018 0.061 0.000 1.266 115 C CB 1.377 29.129 27.740 0.021 0.000 1.691 115 C HN 0.328 nan 8.230 nan 0.000 0.511 116 V N 5.133 125.018 119.914 -0.048 0.000 2.417 116 V HA 0.490 4.610 4.120 0.000 0.000 0.291 116 V C -0.053 176.011 176.094 -0.049 0.000 1.024 116 V CA -0.506 61.738 62.300 -0.093 0.000 0.861 116 V CB 1.759 33.544 31.823 -0.064 0.000 0.985 116 V HN 0.637 nan 8.190 nan 0.000 0.436 117 V N 4.192 124.070 119.914 -0.061 0.000 2.432 117 V HA 0.584 4.704 4.120 0.000 0.000 0.275 117 V C 0.620 176.698 176.094 -0.027 0.000 1.043 117 V CA -0.263 62.017 62.300 -0.033 0.000 0.925 117 V CB 1.514 33.319 31.823 -0.030 0.000 0.985 117 V HN 0.989 nan 8.190 nan 0.000 0.466 118 A N 6.127 128.938 122.820 -0.014 0.000 2.341 118 A HA 0.608 4.928 4.320 0.000 0.000 0.326 118 A C -0.609 176.969 177.584 -0.010 0.000 1.402 118 A CA -0.419 51.609 52.037 -0.015 0.000 0.957 118 A CB 0.162 19.155 19.000 -0.012 0.000 1.151 118 A HN 0.711 nan 8.150 nan 0.000 0.533 119 L N 3.703 124.919 121.223 -0.012 0.000 2.334 119 L HA 0.238 4.578 4.340 0.000 0.000 0.286 119 L C 0.296 177.163 176.870 -0.006 0.000 1.108 119 L CA 0.225 55.061 54.840 -0.006 0.000 0.875 119 L CB -0.461 41.593 42.059 -0.007 0.000 1.246 119 L HN 0.807 nan 8.230 nan 0.000 0.439 120 N N 3.520 122.218 118.700 -0.003 0.000 2.502 120 N HA 0.351 5.091 4.740 0.000 0.000 0.280 120 N C 0.165 175.675 175.510 -0.001 0.000 1.223 120 N CA -0.504 52.544 53.050 -0.004 0.000 0.966 120 N CB 1.125 39.610 38.487 -0.004 0.000 1.203 120 N HN 0.639 nan 8.380 nan 0.000 0.565 121 M N 0.955 120.554 119.600 -0.002 0.000 2.537 121 M HA -0.203 4.277 4.480 0.000 0.000 0.205 121 M C 0.366 176.668 176.300 0.002 0.000 0.450 121 M CA 0.117 55.417 55.300 0.001 0.000 0.553 121 M CB -1.186 31.417 32.600 0.005 0.000 2.046 121 M HN 0.599 nan 8.290 nan 0.000 0.797 122 L N 0.374 121.596 121.223 -0.000 0.000 2.275 122 L HA -0.179 4.161 4.340 0.000 0.000 0.215 122 L C 2.306 179.176 176.870 0.001 0.000 1.119 122 L CA 1.712 56.552 54.840 0.000 0.000 0.790 122 L CB -0.365 41.693 42.059 -0.002 0.000 0.919 122 L HN 0.583 nan 8.230 nan 0.000 0.443 123 D N 0.077 120.477 120.400 -0.000 0.000 2.194 123 D HA -0.156 4.484 4.640 0.000 0.000 0.204 123 D C 2.042 178.343 176.300 0.002 0.000 0.964 123 D CA 0.808 54.808 54.000 0.000 0.000 0.846 123 D CB -0.244 40.556 40.800 -0.001 0.000 0.962 123 D HN 0.340 nan 8.370 nan 0.000 0.490 124 I N 1.671 122.243 120.570 0.003 0.000 2.142 124 I HA -0.241 3.929 4.170 0.000 0.000 0.240 124 I C 2.868 178.989 176.117 0.006 0.000 1.078 124 I CA 1.117 62.420 61.300 0.005 0.000 1.343 124 I CB -0.650 37.355 38.000 0.007 0.000 1.046 124 I HN -0.007 nan 8.210 nan 0.000 0.405 125 A N 1.040 123.864 122.820 0.007 0.000 1.870 125 A HA -0.377 3.943 4.320 0.000 0.000 0.219 125 A C 2.204 179.791 177.584 0.005 0.000 1.286 125 A CA 2.670 54.711 52.037 0.007 0.000 0.682 125 A CB -1.228 17.775 19.000 0.006 0.000 0.844 125 A HN 0.489 nan 8.150 nan 0.000 0.460 126 E N -0.822 119.380 120.200 0.004 0.000 2.136 126 E HA -0.259 4.091 4.350 0.000 0.000 0.202 126 E C 2.064 178.666 176.600 0.003 0.000 1.019 126 E CA 1.728 58.129 56.400 0.003 0.000 0.819 126 E CB -0.077 29.624 29.700 0.002 0.000 0.739 126 E HN 0.459 nan 8.360 nan 0.000 0.458 127 K N 0.043 120.445 120.400 0.003 0.000 2.147 127 K HA -0.159 4.161 4.320 0.000 0.000 0.205 127 K C 1.878 178.481 176.600 0.004 0.000 1.049 127 K CA 1.169 57.458 56.287 0.003 0.000 0.936 127 K CB -0.023 32.479 32.500 0.003 0.000 0.722 127 K HN 0.349 nan 8.250 nan 0.000 0.446 128 Q N -0.294 119.509 119.800 0.005 0.000 2.384 128 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 128 Q C -0.215 175.788 176.000 0.005 0.000 0.904 128 Q CA -0.004 55.802 55.803 0.006 0.000 0.933 128 Q CB 0.651 29.394 28.738 0.007 0.000 1.077 128 Q HN 0.233 nan 8.270 nan 0.000 0.522 129 Q N -0.720 119.083 119.800 0.005 0.000 2.487 129 Q HA -0.091 4.249 4.340 0.000 0.000 0.270 129 Q C -0.961 175.042 176.000 0.005 0.000 0.901 129 Q CA -0.037 55.768 55.803 0.004 0.000 1.095 129 Q CB -1.845 26.895 28.738 0.003 0.000 1.286 129 Q HN 0.096 nan 8.270 nan 0.000 0.613 130 V N 0.633 120.550 119.914 0.006 0.000 2.508 130 V HA 0.558 4.678 4.120 0.000 0.000 0.281 130 V C 0.867 176.964 176.094 0.005 0.000 1.041 130 V CA 0.963 63.267 62.300 0.006 0.000 1.016 130 V CB 0.931 32.758 31.823 0.008 0.000 0.984 130 V HN 0.328 nan 8.190 nan 0.000 0.478 131 R N 5.528 126.031 120.500 0.004 0.000 2.358 131 R HA 0.596 4.936 4.340 0.000 0.000 0.309 131 R C -0.592 175.710 176.300 0.003 0.000 1.026 131 R CA -0.539 55.563 56.100 0.003 0.000 0.909 131 R CB 0.537 30.838 30.300 0.002 0.000 1.153 131 R HN 0.724 nan 8.270 nan 0.000 0.515 132 I N 2.149 122.721 120.570 0.003 0.000 2.471 132 I HA 0.103 4.273 4.170 0.000 0.000 0.286 132 I C -0.056 176.061 176.117 0.001 0.000 1.079 132 I CA -0.295 61.007 61.300 0.003 0.000 1.398 132 I CB 1.572 39.574 38.000 0.003 0.000 1.403 132 I HN 0.614 nan 8.210 nan 0.000 0.530 133 D N 6.895 127.296 120.400 0.001 0.000 2.374 133 D HA 0.156 4.796 4.640 0.000 0.000 0.240 133 D C 0.870 177.169 176.300 -0.002 0.000 1.229 133 D CA -0.373 53.627 54.000 -0.000 0.000 0.895 133 D CB 0.919 41.719 40.800 0.000 0.000 1.046 133 D HN 0.369 nan 8.370 nan 0.000 0.498 134 I N 2.334 122.902 120.570 -0.003 0.000 2.353 134 I HA -0.101 4.069 4.170 0.000 0.000 0.248 134 I C 1.721 177.833 176.117 -0.008 0.000 1.119 134 I CA 0.535 61.831 61.300 -0.006 0.000 1.417 134 I CB -0.338 37.657 38.000 -0.008 0.000 1.078 134 I HN 0.162 nan 8.210 nan 0.000 0.421 135 D N 1.614 122.010 120.400 -0.006 0.000 2.117 135 D HA -0.124 4.516 4.640 0.000 0.000 0.197 135 D C 2.369 178.666 176.300 -0.005 0.000 0.987 135 D CA 1.827 55.824 54.000 -0.006 0.000 0.829 135 D CB -0.268 40.531 40.800 -0.003 0.000 0.961 135 D HN 0.429 nan 8.370 nan 0.000 0.460 136 A N 0.652 123.470 122.820 -0.003 0.000 1.898 136 A HA -0.109 4.211 4.320 0.000 0.000 0.216 136 A C 2.148 179.730 177.584 -0.003 0.000 1.181 136 A CA 0.846 52.882 52.037 -0.001 0.000 0.620 136 A CB -0.720 18.280 19.000 -0.000 0.000 0.819 136 A HN 0.211 nan 8.150 nan 0.000 0.442 137 L N -0.026 121.195 121.223 -0.004 0.000 2.012 137 L HA -0.121 4.219 4.340 0.000 0.000 0.210 137 L C 2.745 179.609 176.870 -0.009 0.000 1.073 137 L CA 2.283 57.120 54.840 -0.005 0.000 0.748 137 L CB -0.890 41.166 42.059 -0.004 0.000 0.891 137 L HN 0.366 nan 8.230 nan 0.000 0.431 138 A N -0.576 122.235 122.820 -0.015 0.000 1.892 138 A HA -0.210 4.110 4.320 0.000 0.000 0.218 138 A C 2.451 180.027 177.584 -0.014 0.000 1.188 138 A CA 2.273 54.296 52.037 -0.023 0.000 0.631 138 A CB -1.292 17.691 19.000 -0.027 0.000 0.822 138 A HN 0.600 nan 8.150 nan 0.000 0.447 139 A N -0.632 122.185 122.820 -0.006 0.000 1.902 139 A HA -0.155 4.165 4.320 0.000 0.000 0.217 139 A C 2.171 179.755 177.584 0.001 0.000 1.181 139 A CA 1.516 53.553 52.037 0.000 0.000 0.623 139 A CB -0.438 18.563 19.000 0.002 0.000 0.818 139 A HN 0.412 nan 8.150 nan 0.000 0.443 140 R N -0.354 120.145 120.500 -0.001 0.000 2.120 140 R HA -0.018 4.322 4.340 0.000 0.000 0.234 140 R C 1.863 178.162 176.300 -0.001 0.000 1.123 140 R CA 1.181 57.281 56.100 -0.000 0.000 0.975 140 R CB -0.910 29.390 30.300 -0.001 0.000 0.866 140 R HN 0.596 nan 8.270 nan 0.000 0.446 141 L N -0.990 120.230 121.223 -0.004 0.000 2.307 141 L HA 0.173 4.513 4.340 0.000 0.000 0.211 141 L C 1.239 178.108 176.870 -0.002 0.000 1.099 141 L CA 0.714 55.551 54.840 -0.006 0.000 0.816 141 L CB -0.177 41.873 42.059 -0.015 0.000 0.952 141 L HN 0.368 nan 8.230 nan 0.000 0.455 142 G N 0.341 109.141 108.800 0.000 0.000 2.160 142 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 142 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 142 G C 0.070 174.979 174.900 0.015 0.000 1.022 142 G CA 0.054 45.163 45.100 0.015 0.000 0.741 142 G HN 0.507 nan 8.290 nan 0.000 0.508 143 C N -3.454 115.815 119.300 -0.051 0.000 3.285 143 C HA 0.871 5.331 4.460 0.000 0.000 0.325 143 C C -2.607 172.255 174.990 -0.212 0.000 1.304 143 C CA -1.732 57.172 59.018 -0.190 0.000 1.319 143 C CB 1.454 29.093 27.740 -0.169 0.000 1.640 143 C HN 0.202 nan 8.230 nan 0.000 0.477 144 P HA 0.446 nan 4.420 nan 0.000 0.272 144 P C -0.917 176.305 177.300 -0.131 0.000 1.230 144 P CA -0.140 62.848 63.100 -0.187 0.000 0.788 144 P CB 0.611 32.195 31.700 -0.195 0.000 0.949 145 V N 3.550 123.417 119.914 -0.078 0.000 2.443 145 V HA 0.302 4.422 4.120 0.000 0.000 0.293 145 V C -0.191 175.880 176.094 -0.039 0.000 1.021 145 V CA -0.514 61.755 62.300 -0.052 0.000 0.848 145 V CB 1.407 33.208 31.823 -0.036 0.000 0.998 145 V HN 0.342 nan 8.190 nan 0.000 0.424 146 I N 7.435 127.984 120.570 -0.035 0.000 2.354 146 I HA 0.428 4.598 4.170 0.000 0.000 0.292 146 I C -2.345 173.760 176.117 -0.020 0.000 0.989 146 I CA -2.838 58.446 61.300 -0.026 0.000 1.188 146 I CB 1.952 39.936 38.000 -0.027 0.000 1.342 146 I HN 0.365 nan 8.210 nan 0.000 0.457 147 P HA 0.383 nan 4.420 nan 0.000 0.282 147 P C -0.984 176.307 177.300 -0.015 0.000 1.262 147 P CA -0.255 62.837 63.100 -0.013 0.000 0.773 147 P CB 1.204 32.898 31.700 -0.011 0.000 0.879 148 L N 3.673 124.888 121.223 -0.014 0.000 2.408 148 L HA 0.481 4.821 4.340 0.000 0.000 0.268 148 L C -0.005 176.856 176.870 -0.014 0.000 0.986 148 L CA -0.978 53.852 54.840 -0.018 0.000 0.820 148 L CB 2.690 44.735 42.059 -0.022 0.000 1.303 148 L HN 0.139 nan 8.230 nan 0.000 0.411 149 V N 1.436 121.341 119.914 -0.016 0.000 2.266 149 V HA 0.297 4.417 4.120 0.000 0.000 0.271 149 V C 0.703 176.787 176.094 -0.017 0.000 1.032 149 V CA 0.118 62.411 62.300 -0.013 0.000 0.806 149 V CB 1.271 33.088 31.823 -0.009 0.000 1.052 149 V HN 0.861 nan 8.190 nan 0.000 0.449 150 S N 3.439 119.129 115.700 -0.016 0.000 2.442 150 S HA -0.149 4.321 4.470 0.000 0.000 0.236 150 S C 1.895 176.484 174.600 -0.018 0.000 1.007 150 S CA 2.045 60.233 58.200 -0.021 0.000 0.965 150 S CB -0.116 63.075 63.200 -0.015 0.000 0.773 150 S HN 1.062 nan 8.310 nan 0.000 0.504 151 T N -0.022 114.525 114.554 -0.012 0.000 2.851 151 T HA 0.049 4.399 4.350 0.000 0.000 0.262 151 T C 2.053 176.745 174.700 -0.012 0.000 1.043 151 T CA 1.074 63.168 62.100 -0.010 0.000 1.140 151 T CB -0.492 68.373 68.868 -0.006 0.000 0.872 151 T HN 0.425 nan 8.240 nan 0.000 0.446 152 R N 1.199 121.691 120.500 -0.013 0.000 2.200 152 R HA 0.545 4.885 4.340 0.000 0.000 0.208 152 R C 2.268 178.557 176.300 -0.020 0.000 1.033 152 R CA 1.310 57.402 56.100 -0.014 0.000 1.000 152 R CB -1.415 28.878 30.300 -0.011 0.000 0.906 152 R HN 1.170 nan 8.270 nan 0.000 0.462 153 G N -3.178 105.608 108.800 -0.025 0.000 2.163 153 G HA2 0.166 4.126 3.960 0.000 0.000 0.213 153 G HA3 0.166 4.126 3.960 0.000 0.000 0.213 153 G C 0.504 175.384 174.900 -0.034 0.000 0.991 153 G CA 0.699 45.778 45.100 -0.035 0.000 0.653 153 G HN 1.274 nan 8.290 nan 0.000 0.518 154 R N 0.498 120.982 120.500 -0.026 0.000 2.421 154 R HA 0.698 5.038 4.340 0.000 0.000 0.305 154 R C 1.929 178.213 176.300 -0.026 0.000 1.039 154 R CA 1.293 57.379 56.100 -0.023 0.000 1.003 154 R CB -0.073 30.218 30.300 -0.016 0.000 0.959 154 R HN 2.235 nan 8.270 nan 0.000 0.427 155 G N 1.261 110.045 108.800 -0.026 0.000 2.175 155 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 155 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 155 G C 1.054 175.932 174.900 -0.038 0.000 0.982 155 G CA 0.320 45.404 45.100 -0.027 0.000 0.641 155 G HN 0.594 nan 8.290 nan 0.000 0.527 156 I N 1.130 121.669 120.570 -0.051 0.000 2.142 156 I HA -0.080 4.090 4.170 0.000 0.000 0.240 156 I C 2.628 178.709 176.117 -0.060 0.000 1.078 156 I CA 2.048 63.302 61.300 -0.077 0.000 1.343 156 I CB -1.025 36.914 38.000 -0.102 0.000 1.046 156 I HN 0.228 nan 8.210 nan 0.000 0.405 157 E N 1.255 121.432 120.200 -0.038 0.000 2.033 157 E HA -0.215 4.135 4.350 0.000 0.000 0.199 157 E C 2.329 178.928 176.600 -0.001 0.000 1.011 157 E CA 1.636 58.027 56.400 -0.014 0.000 0.815 157 E CB -0.681 29.014 29.700 -0.008 0.000 0.755 157 E HN 0.452 nan 8.360 nan 0.000 0.451 158 A N 1.623 124.440 122.820 -0.006 0.000 1.940 158 A HA -0.242 4.078 4.320 0.000 0.000 0.221 158 A C 2.257 179.842 177.584 0.001 0.000 1.190 158 A CA 1.977 54.013 52.037 -0.001 0.000 0.647 158 A CB -0.797 18.199 19.000 -0.007 0.000 0.821 158 A HN 0.262 nan 8.150 nan 0.000 0.457 159 L N -0.239 120.978 121.223 -0.010 0.000 1.970 159 L HA -0.174 4.166 4.340 0.000 0.000 0.212 159 L C 2.226 179.109 176.870 0.023 0.000 1.071 159 L CA 2.616 57.451 54.840 -0.008 0.000 0.751 159 L CB -0.960 41.079 42.059 -0.034 0.000 0.889 159 L HN 0.422 nan 8.230 nan 0.000 0.432 160 K N -0.598 119.823 120.400 0.036 0.000 2.077 160 K HA -0.241 4.079 4.320 0.000 0.000 0.213 160 K C 1.973 178.624 176.600 0.084 0.000 1.051 160 K CA 1.967 58.316 56.287 0.103 0.000 0.929 160 K CB -0.472 32.105 32.500 0.128 0.000 0.715 160 K HN 0.267 nan 8.250 nan 0.000 0.451 161 I N 1.229 121.833 120.570 0.057 0.000 2.118 161 I HA -0.280 3.890 4.170 0.000 0.000 0.241 161 I C 2.496 178.645 176.117 0.053 0.000 1.070 161 I CA 1.568 62.900 61.300 0.053 0.000 1.327 161 I CB -1.713 36.309 38.000 0.037 0.000 1.034 161 I HN 0.170 nan 8.210 nan 0.000 0.405 162 A N 0.817 123.660 122.820 0.039 0.000 1.940 162 A HA -0.229 4.091 4.320 0.000 0.000 0.221 162 A C 2.433 180.053 177.584 0.059 0.000 1.190 162 A CA 1.830 53.890 52.037 0.039 0.000 0.647 162 A CB -1.038 17.963 19.000 0.002 0.000 0.821 162 A HN 0.474 nan 8.150 nan 0.000 0.457 163 L N -0.863 120.388 121.223 0.046 0.000 2.083 163 L HA -0.207 4.133 4.340 0.000 0.000 0.209 163 L C 2.184 179.037 176.870 -0.029 0.000 1.083 163 L CA 1.600 56.445 54.840 0.008 0.000 0.752 163 L CB -0.779 41.276 42.059 -0.007 0.000 0.899 163 L HN 0.357 nan 8.230 nan 0.000 0.433 164 D N 0.152 120.576 120.400 0.040 0.000 2.077 164 D HA -0.140 4.500 4.640 0.000 0.000 0.196 164 D C 2.532 178.891 176.300 0.098 0.000 0.986 164 D CA 1.806 55.877 54.000 0.119 0.000 0.829 164 D CB -0.126 40.763 40.800 0.148 0.000 0.983 164 D HN 0.213 nan 8.370 nan 0.000 0.453 165 R N 0.685 121.238 120.500 0.087 0.000 2.073 165 R HA -0.085 4.255 4.340 0.000 0.000 0.229 165 R C 1.234 177.594 176.300 0.099 0.000 1.120 165 R CA 1.351 57.501 56.100 0.083 0.000 0.967 165 R CB -1.759 28.584 30.300 0.072 0.000 0.862 165 R HN 0.346 nan 8.270 nan 0.000 0.436 166 H N 0.558 119.631 119.070 0.005 0.000 2.886 166 H HA 0.156 4.713 4.556 0.000 0.000 0.329 166 H C 0.760 176.085 175.328 -0.005 0.000 1.044 166 H CA 0.189 56.235 56.048 -0.003 0.000 1.456 166 H CB 1.216 30.973 29.762 -0.009 0.000 1.464 166 H HN 0.303 nan 8.280 nan 0.000 0.573 167 Q N 3.420 122.916 119.800 -0.508 0.000 2.377 167 Q HA 0.416 4.756 4.340 0.000 0.000 0.193 167 Q C -0.220 175.461 176.000 -0.531 0.000 0.986 167 Q CA 1.026 56.590 55.803 -0.399 0.000 0.851 167 Q CB 0.265 28.886 28.738 -0.195 0.000 0.986 167 Q HN 0.690 nan 8.270 nan 0.000 0.559 168 A N 1.049 123.543 122.820 -0.542 0.000 2.539 168 A HA 0.586 4.906 4.320 0.000 0.000 0.296 168 A C -0.916 176.606 177.584 -0.103 0.000 1.073 168 A CA -0.772 51.092 52.037 -0.288 0.000 0.700 168 A CB 0.919 19.844 19.000 -0.124 0.000 1.296 168 A HN 0.183 nan 8.150 nan 0.000 0.405 169 N N 1.065 119.815 118.700 0.084 0.000 2.441 169 N HA 0.121 4.861 4.740 0.000 0.000 0.251 169 N C 0.120 175.680 175.510 0.083 0.000 1.242 169 N CA 0.247 53.397 53.050 0.167 0.000 0.898 169 N CB 0.390 38.942 38.487 0.108 0.000 1.100 169 N HN 0.534 nan 8.380 nan 0.000 0.443 170 S N 0.461 116.213 115.700 0.087 0.000 2.673 170 S HA 0.048 4.518 4.470 0.000 0.000 0.308 170 S C 0.472 175.093 174.600 0.035 0.000 1.246 170 S CA -0.075 58.155 58.200 0.049 0.000 1.077 170 S CB -0.677 62.549 63.200 0.043 0.000 0.814 170 S HN 0.617 nan 8.310 nan 0.000 0.503 171 D N 4.195 124.611 120.400 0.026 0.000 2.416 171 D HA 0.458 5.098 4.640 0.000 0.000 0.240 171 D C -0.225 176.091 176.300 0.026 0.000 1.250 171 D CA -0.285 53.729 54.000 0.023 0.000 0.967 171 D CB -0.583 40.227 40.800 0.018 0.000 1.059 171 D HN 0.557 nan 8.370 nan 0.000 0.512 172 L N 0.639 121.880 121.223 0.029 0.000 2.415 172 L HA 0.653 4.993 4.340 0.000 0.000 0.268 172 L C 0.773 177.666 176.870 0.039 0.000 0.984 172 L CA -1.210 53.647 54.840 0.030 0.000 0.853 172 L CB 0.937 43.010 42.059 0.023 0.000 1.215 172 L HN 0.459 nan 8.230 nan 0.000 0.419 173 E N 2.562 122.794 120.200 0.052 0.000 2.428 173 E HA 0.302 4.652 4.350 0.000 0.000 0.257 173 E C 0.407 177.041 176.600 0.056 0.000 1.197 173 E CA 0.270 56.716 56.400 0.076 0.000 0.974 173 E CB 0.438 30.206 29.700 0.115 0.000 0.976 173 E HN 0.644 nan 8.360 nan 0.000 0.463 174 L N -0.576 120.675 121.223 0.047 0.000 2.693 174 L HA 0.224 4.564 4.340 0.000 0.000 0.235 174 L C -0.057 176.791 176.870 -0.037 0.000 1.127 174 L CA 0.111 54.953 54.840 0.004 0.000 0.914 174 L CB 0.572 42.631 42.059 -0.001 0.000 1.193 174 L HN 0.370 nan 8.230 nan 0.000 0.502 175 V N -0.316 119.563 119.914 -0.059 0.000 2.350 175 V HA 0.437 4.557 4.120 0.000 0.000 0.285 175 V C 0.295 176.244 176.094 -0.243 0.000 1.014 175 V CA -0.584 61.569 62.300 -0.245 0.000 0.831 175 V CB 0.313 31.837 31.823 -0.497 0.000 1.000 175 V HN 0.351 nan 8.190 nan 0.000 0.433 176 H N 4.231 123.188 119.070 -0.188 0.000 3.067 176 H HA 0.592 5.148 4.556 0.000 0.000 0.265 176 H C -0.661 174.593 175.328 -0.124 0.000 1.234 176 H CA -0.282 55.718 56.048 -0.079 0.000 1.452 176 H CB -0.178 29.567 29.762 -0.029 0.000 1.527 176 H HN 0.673 nan 8.280 nan 0.000 0.486 177 Y N 2.455 122.773 120.300 0.030 0.000 2.307 177 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 177 Y C -1.749 174.174 175.900 0.038 0.000 1.238 177 Y CA -2.501 55.621 58.100 0.037 0.000 1.280 177 Y CB 1.057 39.534 38.460 0.028 0.000 1.248 177 Y HN 0.567 nan 8.280 nan 0.000 0.508 178 P HA 0.031 nan 4.420 nan 0.000 0.271 178 P C 0.015 177.372 177.300 0.096 0.000 1.233 178 P CA -0.197 62.990 63.100 0.145 0.000 0.764 178 P CB 1.079 32.864 31.700 0.143 0.000 0.825 179 Q N 6.600 126.440 119.800 0.067 0.000 2.170 179 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 179 Q C -0.746 175.261 176.000 0.012 0.000 0.976 179 Q CA 1.987 57.814 55.803 0.041 0.000 0.858 179 Q CB -1.657 27.103 28.738 0.035 0.000 0.907 179 Q HN 0.356 nan 8.270 nan 0.000 0.433 180 P HA -0.188 nan 4.420 nan 0.000 0.218 180 P C 0.727 178.008 177.300 -0.032 0.000 1.146 180 P CA 1.231 64.320 63.100 -0.018 0.000 0.820 180 P CB -0.012 31.670 31.700 -0.029 0.000 0.778 181 L N -1.456 119.750 121.223 -0.029 0.000 2.168 181 L HA 0.009 4.349 4.340 0.000 0.000 0.203 181 L C 2.762 179.580 176.870 -0.087 0.000 1.078 181 L CA 0.691 55.497 54.840 -0.057 0.000 0.780 181 L CB -0.966 41.066 42.059 -0.045 0.000 0.939 181 L HN -0.186 nan 8.230 nan 0.000 0.451 182 L N 0.114 121.295 121.223 -0.069 0.000 2.261 182 L HA -0.264 4.076 4.340 0.000 0.000 0.216 182 L C 3.224 180.060 176.870 -0.057 0.000 1.114 182 L CA 1.480 56.270 54.840 -0.083 0.000 0.777 182 L CB -0.866 41.176 42.059 -0.028 0.000 0.910 182 L HN 0.351 nan 8.230 nan 0.000 0.440 183 R N -0.173 120.303 120.500 -0.040 0.000 2.075 183 R HA -0.042 4.298 4.340 0.000 0.000 0.220 183 R C 1.995 178.273 176.300 -0.037 0.000 1.118 183 R CA 0.784 56.866 56.100 -0.030 0.000 0.986 183 R CB -0.860 29.429 30.300 -0.019 0.000 0.884 183 R HN 0.271 nan 8.270 nan 0.000 0.439 184 E N 1.133 121.307 120.200 -0.044 0.000 2.097 184 E HA -0.151 4.199 4.350 0.000 0.000 0.196 184 E C 2.179 178.746 176.600 -0.055 0.000 1.000 184 E CA 1.652 58.024 56.400 -0.047 0.000 0.804 184 E CB -0.595 29.074 29.700 -0.052 0.000 0.740 184 E HN 0.612 nan 8.360 nan 0.000 0.454 185 A N 1.052 123.828 122.820 -0.074 0.000 2.067 185 A HA -0.103 4.217 4.320 0.000 0.000 0.217 185 A C 1.418 178.966 177.584 -0.059 0.000 1.156 185 A CA 1.108 53.094 52.037 -0.085 0.000 0.683 185 A CB -0.038 18.882 19.000 -0.133 0.000 0.808 185 A HN -0.022 nan 8.150 nan 0.000 0.455 186 D N -1.180 119.192 120.400 -0.047 0.000 2.340 186 D HA 0.210 4.850 4.640 0.000 0.000 0.220 186 D C 0.883 177.170 176.300 -0.020 0.000 1.039 186 D CA 0.453 54.435 54.000 -0.029 0.000 0.866 186 D CB 0.360 41.145 40.800 -0.024 0.000 0.913 186 D HN 0.380 nan 8.370 nan 0.000 0.523 187 L N -0.548 120.661 121.223 -0.024 0.000 3.217 187 L HA 0.260 4.600 4.340 0.000 0.000 0.288 187 L C 1.355 178.213 176.870 -0.020 0.000 1.202 187 L CA 0.141 54.970 54.840 -0.018 0.000 1.027 187 L CB 0.973 43.022 42.059 -0.018 0.000 1.427 187 L HN -0.041 nan 8.230 nan 0.000 0.600 188 L N -0.937 120.271 121.223 -0.026 0.000 2.357 188 L HA 0.167 4.507 4.340 0.000 0.000 0.211 188 L C 2.544 179.405 176.870 -0.016 0.000 1.075 188 L CA 0.867 55.692 54.840 -0.025 0.000 0.830 188 L CB -0.099 41.938 42.059 -0.038 0.000 0.996 188 L HN 0.248 nan 8.230 nan 0.000 0.467 189 A N -0.048 122.763 122.820 -0.015 0.000 1.930 189 A HA -0.220 4.100 4.320 0.000 0.000 0.217 189 A C 2.334 179.919 177.584 0.001 0.000 1.175 189 A CA 1.823 53.859 52.037 -0.002 0.000 0.627 189 A CB -0.723 18.276 19.000 -0.001 0.000 0.815 189 A HN 0.440 nan 8.150 nan 0.000 0.443 190 Q N -2.174 117.624 119.800 -0.004 0.000 2.488 190 Q HA 0.144 4.484 4.340 0.000 0.000 0.211 190 Q C 1.852 177.851 176.000 -0.001 0.000 0.967 190 Q CA 1.902 57.704 55.803 -0.002 0.000 0.926 190 Q CB -1.235 27.500 28.738 -0.004 0.000 0.992 190 Q HN 1.025 nan 8.270 nan 0.000 0.506 191 Q N -0.820 118.979 119.800 -0.001 0.000 2.281 191 Q HA 0.576 4.916 4.340 0.000 0.000 0.215 191 Q C 1.220 177.222 176.000 0.003 0.000 0.867 191 Q CA 0.601 56.403 55.803 -0.001 0.000 0.940 191 Q CB -0.087 28.648 28.738 -0.004 0.000 1.111 191 Q HN 0.824 nan 8.270 nan 0.000 0.513 192 M N -0.204 119.399 119.600 0.006 0.000 2.527 192 M HA 0.464 4.944 4.480 0.000 0.000 0.283 192 M C 0.692 176.998 176.300 0.010 0.000 1.188 192 M CA -0.862 54.444 55.300 0.010 0.000 0.941 192 M CB 1.510 34.120 32.600 0.017 0.000 1.498 192 M HN 0.124 nan 8.290 nan 0.000 0.510 193 S N 0.400 116.107 115.700 0.011 0.000 2.549 193 S HA 0.216 4.686 4.470 0.000 0.000 0.286 193 S C 0.972 175.575 174.600 0.006 0.000 1.314 193 S CA 0.023 58.227 58.200 0.008 0.000 1.062 193 S CB 0.707 63.912 63.200 0.008 0.000 0.865 193 S HN 0.681 nan 8.310 nan 0.000 0.498 194 A N 3.901 126.723 122.820 0.003 0.000 2.125 194 A HA -0.064 4.256 4.320 0.000 0.000 0.219 194 A C 2.063 179.646 177.584 -0.001 0.000 1.156 194 A CA 1.667 53.705 52.037 0.002 0.000 0.671 194 A CB -0.821 18.180 19.000 0.000 0.000 0.794 194 A HN 0.963 nan 8.150 nan 0.000 0.459 195 Q N 0.282 120.081 119.800 -0.002 0.000 1.998 195 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 195 Q C 0.404 176.399 176.000 -0.009 0.000 1.002 195 Q CA 1.480 57.279 55.803 -0.006 0.000 0.858 195 Q CB -0.535 28.199 28.738 -0.006 0.000 0.932 195 Q HN 0.674 nan 8.270 nan 0.000 0.416 196 I N 2.560 123.127 120.570 -0.004 0.000 2.821 196 I HA -0.053 4.117 4.170 0.000 0.000 0.294 196 I C -2.026 174.090 176.117 -0.001 0.000 1.210 196 I CA -1.285 60.014 61.300 -0.002 0.000 1.430 196 I CB 0.068 38.075 38.000 0.013 0.000 1.356 196 I HN 0.216 nan 8.210 nan 0.000 0.563 197 P HA 0.166 nan 4.420 nan 0.000 0.276 197 P C -1.964 175.340 177.300 0.006 0.000 1.244 197 P CA -1.535 61.562 63.100 -0.006 0.000 0.801 197 P CB 0.119 31.809 31.700 -0.016 0.000 1.006 198 P HA -0.197 nan 4.420 nan 0.000 0.214 198 P C 1.531 178.849 177.300 0.031 0.000 1.163 198 P CA 1.641 64.751 63.100 0.017 0.000 0.889 198 P CB 0.061 31.768 31.700 0.012 0.000 0.790 199 R N -0.188 120.327 120.500 0.025 0.000 2.159 199 R HA -0.230 4.110 4.340 0.000 0.000 0.252 199 R C 2.673 179.016 176.300 0.071 0.000 1.144 199 R CA 2.213 58.336 56.100 0.038 0.000 0.961 199 R CB -0.450 29.857 30.300 0.012 0.000 0.877 199 R HN 0.360 nan 8.270 nan 0.000 0.444 200 Q N -0.704 119.125 119.800 0.049 0.000 2.020 200 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 200 Q C 2.218 178.325 176.000 0.179 0.000 0.974 200 Q CA 1.242 57.100 55.803 0.091 0.000 0.829 200 Q CB -0.116 28.635 28.738 0.022 0.000 0.894 200 Q HN 0.347 nan 8.270 nan 0.000 0.433 201 R N 0.359 120.921 120.500 0.103 0.000 2.113 201 R HA -0.224 4.116 4.340 0.000 0.000 0.244 201 R C 2.669 179.017 176.300 0.081 0.000 1.142 201 R CA 1.965 58.116 56.100 0.085 0.000 0.953 201 R CB -0.821 29.506 30.300 0.044 0.000 0.860 201 R HN 0.238 nan 8.270 nan 0.000 0.438 202 R N 0.777 121.321 120.500 0.073 0.000 2.103 202 R HA -0.218 4.122 4.340 0.000 0.000 0.242 202 R C 1.695 178.027 176.300 0.054 0.000 1.142 202 R CA 2.054 58.178 56.100 0.041 0.000 0.960 202 R CB -2.013 28.309 30.300 0.036 0.000 0.858 202 R HN 0.593 nan 8.270 nan 0.000 0.439 203 W N 0.786 122.058 121.300 -0.047 0.000 2.355 203 W HA -0.056 4.604 4.660 -0.000 0.000 0.309 203 W C 2.037 178.536 176.519 -0.033 0.000 1.206 203 W CA 1.767 59.088 57.345 -0.040 0.000 1.284 203 W CB -0.217 29.233 29.460 -0.017 0.000 1.145 203 W HN 0.220 nan 8.180 nan 0.000 0.502 204 L N 0.345 121.701 121.223 0.221 0.000 2.042 204 L HA -0.183 4.157 4.340 0.000 0.000 0.210 204 L C 2.589 179.397 176.870 -0.102 0.000 1.076 204 L CA 1.596 56.467 54.840 0.051 0.000 0.749 204 L CB -1.717 40.425 42.059 0.139 0.000 0.893 204 L HN 0.263 nan 8.230 nan 0.000 0.432 205 G N 0.446 109.201 108.800 -0.074 0.000 2.545 205 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 205 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 205 G C 1.585 176.378 174.900 -0.179 0.000 1.218 205 G CA 0.779 45.816 45.100 -0.105 0.000 0.787 205 G HN 0.247 nan 8.290 nan 0.000 0.571 206 L N 0.074 121.144 121.223 -0.254 0.000 2.064 206 L HA -0.225 4.115 4.340 0.000 0.000 0.216 206 L C 3.217 179.887 176.870 -0.333 0.000 1.077 206 L CA 1.431 56.077 54.840 -0.325 0.000 0.766 206 L CB -0.390 41.410 42.059 -0.432 0.000 0.890 206 L HN 0.229 nan 8.230 nan 0.000 0.435 207 Q N -1.054 118.474 119.800 -0.454 0.000 2.172 207 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 207 Q C 2.193 178.066 176.000 -0.211 0.000 0.964 207 Q CA 1.433 56.990 55.803 -0.409 0.000 0.855 207 Q CB -0.243 28.127 28.738 -0.613 0.000 0.918 207 Q HN 0.533 nan 8.270 nan 0.000 0.444 208 M N 0.018 119.517 119.600 -0.168 0.000 2.067 208 M HA -0.153 4.327 4.480 0.000 0.000 0.260 208 M C 2.100 178.346 176.300 -0.090 0.000 1.069 208 M CA 1.329 56.569 55.300 -0.101 0.000 1.117 208 M CB -0.272 32.281 32.600 -0.078 0.000 1.334 208 M HN 0.114 nan 8.290 nan 0.000 0.407 209 L N -0.453 120.707 121.223 -0.105 0.000 2.079 209 L HA -0.227 4.113 4.340 0.000 0.000 0.210 209 L C 2.160 178.989 176.870 -0.067 0.000 1.081 209 L CA 1.412 56.201 54.840 -0.084 0.000 0.752 209 L CB -0.707 41.292 42.059 -0.099 0.000 0.896 209 L HN 0.406 nan 8.230 nan 0.000 0.433 210 E N 0.402 120.553 120.200 -0.083 0.000 2.463 210 E HA 0.017 4.367 4.350 0.000 0.000 0.191 210 E C 1.196 177.775 176.600 -0.034 0.000 1.083 210 E CA 0.528 56.901 56.400 -0.044 0.000 0.872 210 E CB 0.009 29.682 29.700 -0.044 0.000 0.966 210 E HN 0.379 nan 8.360 nan 0.000 0.491 211 G N 1.582 110.355 108.800 -0.044 0.000 2.147 211 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 211 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 211 G C -0.209 174.673 174.900 -0.030 0.000 1.005 211 G CA 0.256 45.338 45.100 -0.031 0.000 0.713 211 G HN 0.507 nan 8.290 nan 0.000 0.515 212 D N 0.124 120.495 120.400 -0.047 0.000 2.434 212 D HA 0.435 5.075 4.640 0.000 0.000 0.252 212 D C 1.942 178.230 176.300 -0.020 0.000 1.185 212 D CA 0.740 54.719 54.000 -0.035 0.000 0.886 212 D CB 0.528 41.290 40.800 -0.063 0.000 1.148 212 D HN 0.666 nan 8.370 nan 0.000 0.483 213 I N 4.848 125.415 120.570 -0.005 0.000 2.102 213 I HA -0.170 4.000 4.170 0.000 0.000 0.228 213 I C 2.743 178.864 176.117 0.007 0.000 1.057 213 I CA 2.284 63.583 61.300 -0.001 0.000 1.334 213 I CB -1.980 36.020 38.000 0.001 0.000 1.096 213 I HN 0.751 nan 8.210 nan 0.000 0.396 214 Y N -0.026 120.284 120.300 0.016 0.000 2.222 214 Y HA -0.443 4.107 4.550 0.000 0.000 0.238 214 Y C 3.103 179.027 175.900 0.039 0.000 1.319 214 Y CA 4.400 62.518 58.100 0.030 0.000 1.016 214 Y CB -1.906 36.583 38.460 0.048 0.000 0.810 214 Y HN 1.299 nan 8.280 nan 0.000 0.526 215 S N 0.584 116.308 115.700 0.040 0.000 2.474 215 S HA 0.097 4.567 4.470 0.000 0.000 0.235 215 S C 2.219 176.833 174.600 0.024 0.000 0.997 215 S CA 2.256 60.483 58.200 0.046 0.000 0.949 215 S CB -0.818 62.398 63.200 0.026 0.000 0.766 215 S HN 1.359 nan 8.310 nan 0.000 0.517 216 R N 0.615 121.119 120.500 0.007 0.000 2.159 216 R HA 0.366 4.706 4.340 0.000 0.000 0.237 216 R C 2.422 178.729 176.300 0.012 0.000 1.131 216 R CA 1.876 57.977 56.100 0.002 0.000 0.982 216 R CB -1.479 28.817 30.300 -0.007 0.000 0.868 216 R HN 0.775 nan 8.270 nan 0.000 0.453 217 A N -1.275 121.558 122.820 0.021 0.000 2.021 217 A HA 0.289 4.609 4.320 0.000 0.000 0.216 217 A C 2.492 180.103 177.584 0.044 0.000 1.163 217 A CA 1.140 53.193 52.037 0.027 0.000 0.676 217 A CB -0.476 18.537 19.000 0.023 0.000 0.818 217 A HN 1.153 nan 8.150 nan 0.000 0.453 218 Y N -1.840 118.496 120.300 0.060 0.000 2.553 218 Y HA 0.447 4.997 4.550 0.000 0.000 0.303 218 Y C 2.022 177.956 175.900 0.056 0.000 1.194 218 Y CA 1.094 59.238 58.100 0.074 0.000 1.305 218 Y CB -0.839 37.683 38.460 0.103 0.000 1.045 218 Y HN 0.574 nan 8.280 nan 0.000 0.514 219 A N -0.950 121.894 122.820 0.040 0.000 1.933 219 A HA 0.466 4.786 4.320 0.000 0.000 0.198 219 A C 1.668 179.263 177.584 0.019 0.000 1.617 219 A CA 0.725 52.779 52.037 0.029 0.000 1.039 219 A CB -0.351 18.662 19.000 0.023 0.000 1.066 219 A HN 1.001 nan 8.150 nan 0.000 0.484 220 G N 0.254 109.063 108.800 0.015 0.000 2.922 220 G HA2 0.415 4.375 3.960 0.000 0.000 0.335 220 G HA3 0.415 4.375 3.960 0.000 0.000 0.335 220 G C 0.239 175.143 174.900 0.006 0.000 1.016 220 G CA 0.834 45.938 45.100 0.008 0.000 1.306 220 G HN 0.357 nan 8.290 nan 0.000 0.465 221 D N 1.101 121.504 120.400 0.006 0.000 2.392 221 D HA 0.272 4.912 4.640 0.000 0.000 0.228 221 D C 1.760 178.060 176.300 0.000 0.000 1.003 221 D CA 1.162 55.163 54.000 0.003 0.000 0.917 221 D CB 0.272 41.074 40.800 0.003 0.000 0.890 221 D HN 0.648 nan 8.370 nan 0.000 0.532 222 A N -0.899 121.920 122.820 -0.001 0.000 2.431 222 A HA 0.654 4.974 4.320 0.000 0.000 0.239 222 A C 2.082 179.661 177.584 -0.008 0.000 1.230 222 A CA 1.015 53.049 52.037 -0.005 0.000 0.928 222 A CB 0.277 19.273 19.000 -0.006 0.000 1.006 222 A HN 0.731 nan 8.150 nan 0.000 0.520 223 A N -0.132 122.684 122.820 -0.006 0.000 2.258 223 A HA 0.365 4.685 4.320 0.000 0.000 0.206 223 A C 0.916 178.495 177.584 -0.009 0.000 1.222 223 A CA 0.785 52.817 52.037 -0.008 0.000 0.822 223 A CB -1.485 17.512 19.000 -0.004 0.000 0.804 223 A HN 0.620 nan 8.150 nan 0.000 0.483 224 D N -0.310 120.084 120.400 -0.009 0.000 2.470 224 D HA 0.494 5.134 4.640 0.000 0.000 0.226 224 D C 0.763 177.054 176.300 -0.015 0.000 1.196 224 D CA 0.480 54.474 54.000 -0.011 0.000 0.979 224 D CB -0.085 40.709 40.800 -0.009 0.000 1.059 224 D HN 0.629 nan 8.370 nan 0.000 0.515 225 K N 0.060 120.450 120.400 -0.017 0.000 2.399 225 K HA 0.586 4.906 4.320 0.000 0.000 0.196 225 K C 2.140 178.726 176.600 -0.023 0.000 1.117 225 K CA 0.824 57.098 56.287 -0.022 0.000 0.965 225 K CB -0.713 31.773 32.500 -0.024 0.000 0.983 225 K HN 1.267 nan 8.250 nan 0.000 0.531 226 L N 2.288 123.500 121.223 -0.019 0.000 3.084 226 L HA 0.227 4.567 4.340 0.000 0.000 0.266 226 L C 1.122 177.982 176.870 -0.017 0.000 1.149 226 L CA 2.311 57.140 54.840 -0.017 0.000 0.931 226 L CB -1.944 40.106 42.059 -0.014 0.000 1.211 226 L HN 0.831 nan 8.230 nan 0.000 0.428 227 D N -5.385 115.004 120.400 -0.019 0.000 2.310 227 D HA 0.241 4.881 4.640 0.000 0.000 0.470 227 D C 1.025 177.312 176.300 -0.022 0.000 1.038 227 D CA 0.711 54.700 54.000 -0.019 0.000 1.012 227 D CB -0.494 40.297 40.800 -0.015 0.000 1.458 227 D HN 0.360 nan 8.370 nan 0.000 0.457 228 I N 1.053 121.607 120.570 -0.026 0.000 2.876 228 I HA 0.641 4.811 4.170 0.000 0.000 0.264 228 I C 2.461 178.557 176.117 -0.035 0.000 1.204 228 I CA 1.205 62.486 61.300 -0.030 0.000 1.485 228 I CB -1.035 36.944 38.000 -0.034 0.000 1.103 228 I HN 0.338 nan 8.210 nan 0.000 0.446 229 A N 0.102 122.902 122.820 -0.034 0.000 2.119 229 A HA 0.364 4.684 4.320 0.000 0.000 0.216 229 A C 2.317 179.882 177.584 -0.032 0.000 1.152 229 A CA 1.901 53.917 52.037 -0.036 0.000 0.708 229 A CB -0.762 18.218 19.000 -0.033 0.000 0.805 229 A HN 1.366 nan 8.150 nan 0.000 0.460 230 L N -1.570 119.636 121.223 -0.027 0.000 2.130 230 L HA 0.477 4.817 4.340 0.000 0.000 0.200 230 L C 2.849 179.705 176.870 -0.024 0.000 1.075 230 L CA 1.737 56.563 54.840 -0.023 0.000 0.768 230 L CB -2.129 39.919 42.059 -0.019 0.000 0.933 230 L HN 0.615 nan 8.230 nan 0.000 0.451 231 A N 0.154 122.960 122.820 -0.024 0.000 2.067 231 A HA -0.338 3.982 4.320 0.000 0.000 0.224 231 A C 2.118 179.684 177.584 -0.029 0.000 1.172 231 A CA 2.157 54.179 52.037 -0.024 0.000 0.662 231 A CB -0.944 18.042 19.000 -0.023 0.000 0.814 231 A HN 0.774 nan 8.150 nan 0.000 0.468 232 N N -0.918 117.761 118.700 -0.036 0.000 2.395 232 N HA -0.001 4.739 4.740 0.000 0.000 0.175 232 N C 2.048 177.532 175.510 -0.043 0.000 1.029 232 N CA 1.271 54.294 53.050 -0.045 0.000 0.897 232 N CB -0.643 37.809 38.487 -0.059 0.000 0.991 232 N HN 0.479 nan 8.380 nan 0.000 0.441 233 L N 0.316 121.518 121.223 -0.035 0.000 2.113 233 L HA -0.178 4.162 4.340 0.000 0.000 0.221 233 L C 1.857 178.711 176.870 -0.028 0.000 1.084 233 L CA 2.812 57.635 54.840 -0.029 0.000 0.787 233 L CB -1.863 40.184 42.059 -0.021 0.000 0.893 233 L HN 0.484 nan 8.230 nan 0.000 0.440 234 S N -1.771 113.914 115.700 -0.025 0.000 2.941 234 S HA 0.473 4.943 4.470 0.000 0.000 0.248 234 S C 0.886 175.472 174.600 -0.022 0.000 0.962 234 S CA 0.919 59.106 58.200 -0.021 0.000 1.092 234 S CB -0.587 62.605 63.200 -0.013 0.000 1.113 234 S HN 1.064 nan 8.310 nan 0.000 0.512 235 D N 0.571 120.954 120.400 -0.030 0.000 2.336 235 D HA 0.475 5.115 4.640 0.000 0.000 0.229 235 D C 0.604 176.885 176.300 -0.030 0.000 1.061 235 D CA 1.225 55.208 54.000 -0.027 0.000 0.875 235 D CB -1.125 39.656 40.800 -0.032 0.000 0.904 235 D HN 1.712 nan 8.370 nan 0.000 0.525 236 E N -2.703 117.476 120.200 -0.034 0.000 5.234 236 E HA 0.378 4.728 4.350 0.000 0.000 0.170 236 E C -0.013 176.538 176.600 -0.082 0.000 1.556 236 E CA 0.843 57.220 56.400 -0.038 0.000 1.185 236 E CB -2.738 26.954 29.700 -0.014 0.000 1.023 236 E HN 2.302 nan 8.360 nan 0.000 0.337 237 I N -0.698 119.789 120.570 -0.138 0.000 2.594 237 I HA 0.811 4.981 4.170 0.000 0.000 0.272 237 I C 1.219 177.093 176.117 -0.406 0.000 1.225 237 I CA 0.893 61.981 61.300 -0.353 0.000 1.084 237 I CB 0.149 37.948 38.000 -0.336 0.000 1.324 237 I HN 1.682 nan 8.210 nan 0.000 0.481 238 D N 2.351 122.601 120.400 -0.251 0.000 2.412 238 D HA -0.251 4.389 4.640 0.000 0.000 0.191 238 D C 0.714 176.993 176.300 -0.036 0.000 1.019 238 D CA 2.774 56.758 54.000 -0.027 0.000 0.866 238 D CB 0.029 40.947 40.800 0.197 0.000 0.966 238 D HN 1.287 nan 8.370 nan 0.000 0.459 239 D N -1.728 118.671 120.400 -0.002 0.000 2.386 239 D HA 0.320 4.960 4.640 0.000 0.000 0.247 239 D C -2.334 174.033 176.300 0.111 0.000 1.336 239 D CA -1.894 52.153 54.000 0.077 0.000 0.976 239 D CB 1.915 42.800 40.800 0.141 0.000 1.257 239 D HN -0.013 nan 8.370 nan 0.000 0.570 240 P HA -0.063 nan 4.420 nan 0.000 0.217 240 P C 1.173 178.520 177.300 0.078 0.000 1.150 240 P CA 1.349 64.448 63.100 -0.001 0.000 0.832 240 P CB 0.320 31.999 31.700 -0.035 0.000 0.787 241 A N -0.442 122.416 122.820 0.064 0.000 1.865 241 A HA -0.190 4.130 4.320 0.000 0.000 0.217 241 A C 2.165 179.808 177.584 0.098 0.000 1.191 241 A CA 1.792 53.866 52.037 0.063 0.000 0.623 241 A CB -1.671 17.353 19.000 0.039 0.000 0.826 241 A HN 0.199 nan 8.150 nan 0.000 0.444 242 L N -1.280 120.016 121.223 0.121 0.000 2.072 242 L HA -0.047 4.293 4.340 0.000 0.000 0.205 242 L C 2.244 179.183 176.870 0.116 0.000 1.079 242 L CA 2.409 57.309 54.840 0.099 0.000 0.752 242 L CB -0.853 41.255 42.059 0.082 0.000 0.906 242 L HN 0.489 nan 8.230 nan 0.000 0.436 243 H N -0.381 118.717 119.070 0.046 0.000 2.319 243 H HA -0.145 4.411 4.556 0.000 0.000 0.299 243 H C 2.204 177.589 175.328 0.094 0.000 1.092 243 H CA 2.491 58.575 56.048 0.059 0.000 1.302 243 H CB -0.381 29.417 29.762 0.060 0.000 1.373 243 H HN 0.321 nan 8.280 nan 0.000 0.497 244 I N 0.160 120.886 120.570 0.260 0.000 2.113 244 I HA -0.385 3.785 4.170 0.000 0.000 0.242 244 I C 2.635 178.872 176.117 0.200 0.000 1.064 244 I CA 1.436 62.893 61.300 0.262 0.000 1.320 244 I CB -0.442 37.664 38.000 0.176 0.000 1.028 244 I HN 0.358 nan 8.210 nan 0.000 0.406 245 A N 0.331 123.248 122.820 0.161 0.000 1.859 245 A HA -0.292 4.028 4.320 0.000 0.000 0.217 245 A C 2.003 179.659 177.584 0.119 0.000 1.198 245 A CA 2.392 54.530 52.037 0.169 0.000 0.629 245 A CB -0.866 18.204 19.000 0.116 0.000 0.830 245 A HN 0.416 nan 8.150 nan 0.000 0.446 246 D N -0.039 120.390 120.400 0.049 0.000 2.123 246 D HA -0.086 4.554 4.640 0.000 0.000 0.196 246 D C 2.144 178.434 176.300 -0.016 0.000 0.992 246 D CA 1.653 55.653 54.000 -0.000 0.000 0.833 246 D CB -0.477 40.281 40.800 -0.069 0.000 0.954 246 D HN 0.457 nan 8.370 nan 0.000 0.455 247 A N 0.792 123.590 122.820 -0.038 0.000 2.014 247 A HA -0.147 4.173 4.320 0.000 0.000 0.218 247 A C 2.120 179.604 177.584 -0.166 0.000 1.163 247 A CA 1.021 52.977 52.037 -0.135 0.000 0.652 247 A CB -0.273 18.576 19.000 -0.251 0.000 0.808 247 A HN 0.181 nan 8.150 nan 0.000 0.449 248 R N -1.797 118.649 120.500 -0.091 0.000 2.062 248 R HA -0.040 4.300 4.340 0.000 0.000 0.226 248 R C 2.445 178.759 176.300 0.025 0.000 1.125 248 R CA 1.569 57.627 56.100 -0.070 0.000 0.966 248 R CB -1.362 28.868 30.300 -0.117 0.000 0.861 248 R HN 0.529 nan 8.270 nan 0.000 0.433 249 Y N 1.648 122.022 120.300 0.122 0.000 2.133 249 Y HA -0.361 4.189 4.550 0.000 0.000 0.279 249 Y C 2.259 178.185 175.900 0.042 0.000 1.209 249 Y CA 2.394 60.562 58.100 0.113 0.000 1.152 249 Y CB -1.046 37.465 38.460 0.084 0.000 0.961 249 Y HN 0.298 nan 8.280 nan 0.000 0.512 250 Q N -1.269 118.531 119.800 0.000 0.000 1.994 250 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 250 Q C 2.423 178.409 176.000 -0.023 0.000 0.976 250 Q CA 1.851 57.641 55.803 -0.020 0.000 0.828 250 Q CB -0.387 28.323 28.738 -0.046 0.000 0.894 250 Q HN 0.745 nan 8.270 nan 0.000 0.432 251 T N 1.574 116.100 114.554 -0.045 0.000 2.653 251 T HA -0.205 4.145 4.350 0.000 0.000 0.268 251 T C 1.773 176.464 174.700 -0.014 0.000 1.035 251 T CA 1.581 63.656 62.100 -0.042 0.000 1.154 251 T CB -0.316 68.508 68.868 -0.072 0.000 0.862 251 T HN 0.267 nan 8.240 nan 0.000 0.441 252 I N 0.933 121.506 120.570 0.005 0.000 2.454 252 I HA -0.169 4.001 4.170 0.000 0.000 0.254 252 I C 2.745 178.879 176.117 0.030 0.000 1.156 252 I CA 1.018 62.337 61.300 0.031 0.000 1.433 252 I CB -0.403 37.648 38.000 0.085 0.000 1.082 252 I HN 0.215 nan 8.210 nan 0.000 0.432 253 A N 0.618 123.452 122.820 0.023 0.000 1.935 253 A HA 0.079 4.399 4.320 0.000 0.000 0.214 253 A C 2.576 180.165 177.584 0.009 0.000 1.178 253 A CA 1.138 53.185 52.037 0.018 0.000 0.640 253 A CB -0.614 18.394 19.000 0.014 0.000 0.825 253 A HN 0.356 nan 8.150 nan 0.000 0.447 254 A N 0.957 123.778 122.820 0.001 0.000 1.859 254 A HA -0.176 4.144 4.320 0.000 0.000 0.217 254 A C 2.005 179.589 177.584 0.001 0.000 1.198 254 A CA 1.947 53.983 52.037 -0.002 0.000 0.629 254 A CB -0.723 18.271 19.000 -0.009 0.000 0.830 254 A HN 0.436 nan 8.150 nan 0.000 0.446 255 I N 0.221 120.792 120.570 0.002 0.000 2.118 255 I HA -0.308 3.862 4.170 0.000 0.000 0.241 255 I C 2.754 178.875 176.117 0.008 0.000 1.070 255 I CA 1.544 62.847 61.300 0.004 0.000 1.327 255 I CB -2.213 35.790 38.000 0.005 0.000 1.034 255 I HN 0.414 nan 8.210 nan 0.000 0.405 256 C N 1.253 120.561 119.300 0.013 0.000 2.413 256 C HA -0.173 4.287 4.460 0.000 0.000 0.276 256 C C 2.505 177.502 174.990 0.011 0.000 1.236 256 C CA 0.814 59.841 59.018 0.015 0.000 1.735 256 C CB -1.118 26.634 27.740 0.021 0.000 2.031 256 C HN 0.520 nan 8.230 nan 0.000 0.474 257 D N 1.084 121.489 120.400 0.009 0.000 2.178 257 D HA -0.055 4.585 4.640 0.000 0.000 0.201 257 D C 2.234 178.537 176.300 0.005 0.000 0.980 257 D CA 1.593 55.597 54.000 0.006 0.000 0.842 257 D CB -0.509 40.294 40.800 0.005 0.000 0.948 257 D HN 0.534 nan 8.370 nan 0.000 0.472 258 A N 0.564 123.386 122.820 0.004 0.000 2.014 258 A HA -0.052 4.268 4.320 0.000 0.000 0.218 258 A C 2.124 179.710 177.584 0.003 0.000 1.163 258 A CA 1.338 53.377 52.037 0.003 0.000 0.652 258 A CB -0.203 18.798 19.000 0.002 0.000 0.808 258 A HN 0.248 nan 8.150 nan 0.000 0.449 259 V N -3.497 116.419 119.914 0.004 0.000 3.483 259 V HA 0.356 4.476 4.120 0.000 0.000 0.301 259 V C 0.152 176.249 176.094 0.005 0.000 1.389 259 V CA 0.264 62.567 62.300 0.004 0.000 1.101 259 V CB -0.296 31.529 31.823 0.003 0.000 0.971 259 V HN 0.205 nan 8.190 nan 0.000 0.434 260 S N 0.993 116.696 115.700 0.005 0.000 2.536 260 S HA 0.908 5.378 4.470 0.000 0.000 0.298 260 S C -0.001 174.602 174.600 0.005 0.000 1.083 260 S CA 0.292 58.496 58.200 0.006 0.000 0.995 260 S CB 1.537 64.742 63.200 0.008 0.000 1.058 260 S HN 1.072 nan 8.310 nan 0.000 0.488 261 N N -0.620 118.083 118.700 0.004 0.000 3.449 261 N HA 0.845 5.585 4.740 0.000 0.000 0.312 261 N C 0.174 175.686 175.510 0.003 0.000 1.582 261 N CA -0.091 52.961 53.050 0.003 0.000 0.850 261 N CB -0.525 37.964 38.487 0.003 0.000 1.822 261 N HN 1.448 nan 8.380 nan 0.000 0.577 262 T N 0.000 114.556 114.554 0.003 0.000 3.816 262 T HA 0.000 4.350 4.350 0.000 0.000 0.228 262 T CA 0.000 62.102 62.100 0.003 0.000 1.349 262 T CB 0.000 68.870 68.868 0.002 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658