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 2wia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKLTVGLIG NPNSGKTTLF NQLTGARQRV GNWAGVTVER KEGIFATTDH DATA SEQUENCE QVTLVDLPGT YSLTXXXXQT SLDEQIACHY ILSGDADMLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCVVALN MLDIAEKQQV RIDIDALAAR LGCPVIPLXX DATA SEQUENCE XRGRGIEALK IALDRHQANS DLELVHYPQP LLREADLLAQ QMSAQIPPRQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG DAADKLDIAL ANLSDEIDDP ALHIADARYQ DATA SEQUENCE TIAAICDAVS 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Q N 1.673 121.449 119.800 -0.041 0.000 2.394 2 Q HA 0.432 4.772 4.340 -0.001 0.000 0.248 2 Q C -0.023 176.048 176.000 0.118 0.000 0.992 2 Q CA 0.237 56.064 55.803 0.040 0.000 0.888 2 Q CB 0.715 29.474 28.738 0.035 0.000 1.257 2 Q HN 0.686 nan 8.270 nan 0.000 0.462 3 K N 1.171 121.626 120.400 0.092 0.000 2.118 3 K HA 0.660 4.980 4.320 -0.001 0.000 0.267 3 K C -0.839 175.784 176.600 0.039 0.000 0.991 3 K CA -0.575 55.741 56.287 0.049 0.000 0.916 3 K CB 0.962 33.469 32.500 0.012 0.000 1.041 3 K HN 0.504 nan 8.250 nan 0.000 0.455 4 L N 0.672 121.872 121.223 -0.038 0.000 2.543 4 L HA 0.484 4.823 4.340 -0.001 0.000 0.265 4 L C -0.820 175.996 176.870 -0.089 0.000 0.945 4 L CA 0.079 54.848 54.840 -0.118 0.000 0.869 4 L CB 2.643 44.508 42.059 -0.322 0.000 1.294 4 L HN 0.703 nan 8.230 nan 0.000 0.405 5 T N 4.071 118.600 114.554 -0.042 0.000 2.758 5 T HA 0.687 5.036 4.350 -0.001 0.000 0.285 5 T C -0.728 174.000 174.700 0.045 0.000 0.981 5 T CA -0.313 61.798 62.100 0.019 0.000 0.965 5 T CB 1.143 70.047 68.868 0.060 0.000 0.927 5 T HN 0.328 nan 8.240 nan 0.000 0.448 6 V N 2.824 122.783 119.914 0.076 0.000 2.495 6 V HA 0.716 4.835 4.120 -0.001 0.000 0.298 6 V C 0.737 176.935 176.094 0.173 0.000 1.031 6 V CA -0.949 61.416 62.300 0.108 0.000 0.871 6 V CB 1.979 33.870 31.823 0.115 0.000 0.988 6 V HN 0.981 nan 8.190 nan 0.000 0.432 7 G N 3.169 112.089 108.800 0.201 0.000 2.372 7 G HA2 0.547 4.506 3.960 -0.001 0.000 0.283 7 G HA3 0.547 4.506 3.960 -0.001 0.000 0.283 7 G C -1.051 173.933 174.900 0.139 0.000 1.177 7 G CA -0.371 44.845 45.100 0.193 0.000 0.842 7 G HN 0.611 nan 8.290 nan 0.000 0.503 8 L N 3.185 124.484 121.223 0.126 0.000 2.272 8 L HA 0.793 5.132 4.340 -0.001 0.000 0.289 8 L C -0.511 176.392 176.870 0.055 0.000 1.032 8 L CA -0.738 54.169 54.840 0.113 0.000 0.810 8 L CB 0.971 43.139 42.059 0.182 0.000 1.205 8 L HN 0.490 nan 8.230 nan 0.000 0.422 9 I N 4.099 124.691 120.570 0.037 0.000 2.827 9 I HA 0.898 5.067 4.170 -0.001 0.000 0.298 9 I C -0.598 175.517 176.117 -0.003 0.000 1.235 9 I CA -0.136 61.168 61.300 0.007 0.000 1.021 9 I CB 2.157 40.163 38.000 0.010 0.000 1.259 9 I HN 0.734 nan 8.210 nan 0.000 0.427 10 G N 4.142 112.925 108.800 -0.028 0.000 2.368 10 G HA2 0.181 4.140 3.960 -0.001 0.000 0.293 10 G HA3 0.181 4.140 3.960 -0.001 0.000 0.293 10 G C -1.822 173.017 174.900 -0.101 0.000 1.467 10 G CA -0.958 44.119 45.100 -0.038 0.000 0.804 10 G HN 0.576 nan 8.290 nan 0.000 0.535 11 N N 0.939 119.554 118.700 -0.141 0.000 2.292 11 N HA 0.233 4.972 4.740 -0.001 0.000 0.242 11 N C -2.326 173.024 175.510 -0.267 0.000 1.243 11 N CA -0.349 52.501 53.050 -0.333 0.000 0.851 11 N CB 0.160 38.526 38.487 -0.202 0.000 1.093 11 N HN 0.206 nan 8.380 nan 0.000 0.450 12 P HA 0.093 nan 4.420 nan 0.000 0.269 12 P C -0.063 177.196 177.300 -0.069 0.000 1.215 12 P CA 0.119 63.117 63.100 -0.169 0.000 0.780 12 P CB 0.412 32.026 31.700 -0.144 0.000 0.898 13 N N -0.917 117.769 118.700 -0.023 0.000 2.800 13 N HA -0.145 4.594 4.740 -0.001 0.000 0.250 13 N C -0.039 175.479 175.510 0.014 0.000 1.078 13 N CA 1.172 54.228 53.050 0.010 0.000 0.804 13 N CB -1.915 36.597 38.487 0.042 0.000 1.135 13 N HN 0.291 nan 8.380 nan 0.000 0.565 14 S N -1.201 114.498 115.700 -0.001 0.000 2.629 14 S HA 0.452 4.921 4.470 -0.001 0.000 0.236 14 S C 1.294 175.899 174.600 0.008 0.000 1.010 14 S CA 0.365 58.570 58.200 0.008 0.000 0.981 14 S CB 1.136 64.338 63.200 0.002 0.000 0.919 14 S HN 0.808 nan 8.310 nan 0.000 0.514 15 G N 2.344 111.148 108.800 0.007 0.000 2.135 15 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.183 15 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.183 15 G C 0.681 175.593 174.900 0.021 0.000 1.004 15 G CA 0.382 45.491 45.100 0.014 0.000 0.677 15 G HN 0.411 nan 8.290 nan 0.000 0.512 16 K N -0.154 120.254 120.400 0.015 0.000 2.057 16 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 16 K C 2.410 179.044 176.600 0.055 0.000 1.050 16 K CA 2.006 58.309 56.287 0.026 0.000 0.935 16 K CB -0.229 32.270 32.500 -0.002 0.000 0.715 16 K HN 0.306 nan 8.250 nan 0.000 0.439 17 T N 0.361 114.938 114.554 0.037 0.000 2.857 17 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 17 T C 1.700 176.472 174.700 0.120 0.000 1.048 17 T CA 1.613 63.756 62.100 0.072 0.000 1.139 17 T CB -0.335 68.546 68.868 0.022 0.000 0.874 17 T HN 0.343 nan 8.240 nan 0.000 0.455 18 T N 2.845 117.441 114.554 0.070 0.000 2.635 18 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 18 T C 1.883 176.617 174.700 0.057 0.000 1.040 18 T CA 1.192 63.324 62.100 0.054 0.000 1.156 18 T CB -0.601 68.284 68.868 0.028 0.000 0.863 18 T HN 0.129 nan 8.240 nan 0.000 0.430 19 L N 0.503 121.761 121.223 0.058 0.000 2.042 19 L HA 0.018 4.358 4.340 -0.001 0.000 0.210 19 L C 2.057 178.962 176.870 0.057 0.000 1.076 19 L CA 1.636 56.495 54.840 0.032 0.000 0.749 19 L CB -0.921 41.156 42.059 0.029 0.000 0.893 19 L HN 0.278 nan 8.230 nan 0.000 0.432 20 F N 0.132 120.068 119.950 -0.024 0.000 2.146 20 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 20 F C 2.236 178.031 175.800 -0.007 0.000 1.096 20 F CA 1.705 59.702 58.000 -0.006 0.000 1.275 20 F CB -0.284 38.723 39.000 0.013 0.000 1.008 20 F HN 0.231 nan 8.300 nan 0.000 0.480 21 N N 0.479 119.272 118.700 0.154 0.000 2.142 21 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 21 N C 1.766 177.245 175.510 -0.051 0.000 1.023 21 N CA 1.578 54.659 53.050 0.052 0.000 0.852 21 N CB -0.618 37.930 38.487 0.102 0.000 0.998 21 N HN 0.495 nan 8.380 nan 0.000 0.424 22 Q N 0.263 120.031 119.800 -0.053 0.000 2.135 22 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 22 Q C 2.051 177.950 176.000 -0.168 0.000 0.981 22 Q CA 0.915 56.664 55.803 -0.090 0.000 0.856 22 Q CB -0.129 28.559 28.738 -0.083 0.000 0.902 22 Q HN 0.363 nan 8.270 nan 0.000 0.425 23 L N 0.051 121.116 121.223 -0.264 0.000 2.095 23 L HA -0.096 4.243 4.340 -0.001 0.000 0.204 23 L C 2.592 179.285 176.870 -0.294 0.000 1.080 23 L CA 1.563 56.121 54.840 -0.470 0.000 0.759 23 L CB -0.269 41.364 42.059 -0.709 0.000 0.914 23 L HN 0.369 nan 8.230 nan 0.000 0.439 24 T N -4.050 110.346 114.554 -0.263 0.000 3.037 24 T HA 0.284 4.633 4.350 -0.001 0.000 0.251 24 T C 1.375 176.012 174.700 -0.104 0.000 1.079 24 T CA 0.420 62.424 62.100 -0.160 0.000 1.067 24 T CB 0.305 68.934 68.868 -0.398 0.000 0.948 24 T HN 0.444 nan 8.240 nan 0.000 0.496 25 G N 1.914 110.654 108.800 -0.099 0.000 2.629 25 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.313 25 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.313 25 G C 1.321 176.207 174.900 -0.024 0.000 1.217 25 G CA 0.935 46.007 45.100 -0.046 0.000 0.994 25 G HN 1.267 nan 8.290 nan 0.000 0.549 26 A N 0.052 122.866 122.820 -0.009 0.000 1.970 26 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 26 A C 1.861 179.447 177.584 0.004 0.000 1.170 26 A CA 1.535 53.574 52.037 0.004 0.000 0.645 26 A CB -0.164 18.838 19.000 0.004 0.000 0.816 26 A HN 0.655 nan 8.150 nan 0.000 0.447 27 R N 1.372 121.868 120.500 -0.006 0.000 4.559 27 R HA 0.096 4.435 4.340 -0.001 0.000 0.177 27 R C -0.442 175.853 176.300 -0.007 0.000 1.875 27 R CA 0.189 56.285 56.100 -0.005 0.000 1.509 27 R CB -0.705 29.590 30.300 -0.008 0.000 1.395 27 R HN 0.773 nan 8.270 nan 0.000 0.830 28 Q N 0.922 120.736 119.800 0.023 0.000 2.423 28 Q HA 0.545 4.884 4.340 -0.001 0.000 0.278 28 Q C -0.813 175.232 176.000 0.075 0.000 1.097 28 Q CA -1.325 54.526 55.803 0.079 0.000 0.809 28 Q CB 2.355 31.198 28.738 0.176 0.000 1.391 28 Q HN 0.298 nan 8.270 nan 0.000 0.428 29 R N -0.564 119.985 120.500 0.082 0.000 2.808 29 R HA 0.778 5.117 4.340 -0.001 0.000 0.272 29 R C -1.511 174.800 176.300 0.018 0.000 0.995 29 R CA -0.895 55.227 56.100 0.037 0.000 0.917 29 R CB 1.667 31.972 30.300 0.008 0.000 1.217 29 R HN 0.397 nan 8.270 nan 0.000 0.471 30 V N 1.041 120.946 119.914 -0.015 0.000 2.459 30 V HA 0.705 4.824 4.120 -0.001 0.000 0.295 30 V C 0.275 176.321 176.094 -0.080 0.000 1.029 30 V CA -0.098 62.169 62.300 -0.054 0.000 0.874 30 V CB 1.330 33.131 31.823 -0.037 0.000 0.985 30 V HN 1.008 nan 8.190 nan 0.000 0.438 31 G N 3.345 112.063 108.800 -0.138 0.000 3.222 31 G HA2 0.505 4.465 3.960 -0.001 0.000 0.263 31 G HA3 0.505 4.465 3.960 -0.001 0.000 0.263 31 G C -1.113 173.684 174.900 -0.172 0.000 1.312 31 G CA -0.747 44.267 45.100 -0.143 0.000 0.934 31 G HN 0.548 nan 8.290 nan 0.000 0.577 32 N N -0.746 117.856 118.700 -0.164 0.000 2.319 32 N HA 0.271 5.011 4.740 -0.001 0.000 0.305 32 N C -1.218 174.190 175.510 -0.172 0.000 1.103 32 N CA -0.427 52.553 53.050 -0.117 0.000 0.815 32 N CB 2.208 40.683 38.487 -0.020 0.000 1.288 32 N HN 0.434 nan 8.380 nan 0.000 0.493 33 W N 1.137 122.431 121.300 -0.009 0.000 2.210 33 W HA 0.277 4.938 4.660 0.000 0.000 0.330 33 W C 0.935 177.458 176.519 0.007 0.000 1.334 33 W CA -0.243 57.104 57.345 0.002 0.000 1.227 33 W CB 0.280 29.741 29.460 0.001 0.000 1.178 33 W HN 0.449 nan 8.180 nan 0.000 0.560 34 A N 3.461 126.431 122.820 0.251 0.000 2.583 34 A HA 0.336 4.655 4.320 -0.001 0.000 0.249 34 A C 1.467 179.125 177.584 0.124 0.000 1.035 34 A CA 1.251 53.376 52.037 0.147 0.000 0.777 34 A CB -0.789 18.300 19.000 0.148 0.000 0.942 34 A HN 1.688 nan 8.150 nan 0.000 0.516 35 G N 0.635 109.482 108.800 0.079 0.000 2.225 35 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.254 35 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.254 35 G C 0.512 175.447 174.900 0.059 0.000 0.988 35 G CA 0.747 45.882 45.100 0.057 0.000 0.625 35 G HN 2.311 nan 8.290 nan 0.000 0.527 36 V N -3.264 116.704 119.914 0.090 0.000 3.164 36 V HA 0.937 5.057 4.120 -0.001 0.000 0.313 36 V C 0.977 177.122 176.094 0.085 0.000 1.188 36 V CA 0.587 62.937 62.300 0.083 0.000 1.058 36 V CB 1.403 33.279 31.823 0.088 0.000 1.110 36 V HN 0.963 nan 8.190 nan 0.000 0.453 37 T N -2.367 112.230 114.554 0.072 0.000 3.129 37 T HA 0.319 4.668 4.350 -0.001 0.000 0.267 37 T C 0.202 174.947 174.700 0.076 0.000 1.018 37 T CA -0.048 62.085 62.100 0.056 0.000 0.903 37 T CB -0.214 68.675 68.868 0.035 0.000 1.067 37 T HN 0.634 nan 8.240 nan 0.000 0.549 38 V N 2.715 122.707 119.914 0.129 0.000 2.572 38 V HA 0.194 4.313 4.120 -0.001 0.000 0.291 38 V C 0.740 176.967 176.094 0.221 0.000 1.039 38 V CA -0.746 61.666 62.300 0.186 0.000 1.055 38 V CB 0.748 32.709 31.823 0.229 0.000 0.969 38 V HN 0.604 nan 8.190 nan 0.000 0.482 39 E N 5.691 125.974 120.200 0.137 0.000 2.384 39 E HA 0.151 4.501 4.350 -0.001 0.000 0.266 39 E C -0.032 176.561 176.600 -0.011 0.000 1.012 39 E CA -0.531 55.886 56.400 0.028 0.000 0.901 39 E CB 0.591 30.292 29.700 0.002 0.000 0.967 39 E HN 0.629 nan 8.360 nan 0.000 0.435 40 R N 4.627 124.933 120.500 -0.325 0.000 2.371 40 R HA 0.234 4.573 4.340 -0.001 0.000 0.312 40 R C -0.864 175.206 176.300 -0.384 0.000 0.980 40 R CA -0.628 55.088 56.100 -0.640 0.000 0.867 40 R CB 0.739 30.196 30.300 -1.405 0.000 1.163 40 R HN 0.441 nan 8.270 nan 0.000 0.492 41 K N 2.932 123.158 120.400 -0.291 0.000 2.172 41 K HA 0.159 4.478 4.320 -0.001 0.000 0.276 41 K C -0.570 175.947 176.600 -0.139 0.000 1.013 41 K CA -0.378 55.763 56.287 -0.243 0.000 0.913 41 K CB 1.831 34.078 32.500 -0.421 0.000 1.055 41 K HN 0.551 nan 8.250 nan 0.000 0.461 42 E N 1.147 121.385 120.200 0.065 0.000 2.266 42 E HA 0.568 4.917 4.350 -0.001 0.000 0.268 42 E C -1.012 175.777 176.600 0.315 0.000 0.879 42 E CA -0.853 55.663 56.400 0.193 0.000 0.762 42 E CB 1.815 31.522 29.700 0.012 0.000 1.199 42 E HN 0.748 nan 8.360 nan 0.000 0.422 43 G N 2.333 111.288 108.800 0.258 0.000 2.708 43 G HA2 0.661 4.621 3.960 -0.001 0.000 0.289 43 G HA3 0.661 4.621 3.960 -0.001 0.000 0.289 43 G C -1.397 173.478 174.900 -0.041 0.000 1.416 43 G CA -0.672 44.441 45.100 0.022 0.000 0.829 43 G HN 0.491 nan 8.290 nan 0.000 0.480 44 I N 0.188 120.717 120.570 -0.068 0.000 2.656 44 I HA 0.595 4.764 4.170 -0.001 0.000 0.292 44 I C -0.959 175.117 176.117 -0.068 0.000 1.144 44 I CA -0.720 60.493 61.300 -0.145 0.000 1.038 44 I CB 2.219 40.158 38.000 -0.101 0.000 1.244 44 I HN 0.604 nan 8.210 nan 0.000 0.420 45 F N 3.428 123.340 119.950 -0.064 0.000 2.715 45 F HA 0.958 5.484 4.527 -0.001 0.000 0.318 45 F C -0.956 174.834 175.800 -0.016 0.000 1.141 45 F CA -1.303 56.666 58.000 -0.051 0.000 0.950 45 F CB 1.281 40.239 39.000 -0.071 0.000 1.374 45 F HN 0.369 nan 8.300 nan 0.000 0.477 46 A N 1.024 123.943 122.820 0.166 0.000 2.331 46 A HA 0.754 5.073 4.320 -0.001 0.000 0.320 46 A C -0.283 177.412 177.584 0.185 0.000 1.138 46 A CA -0.152 51.933 52.037 0.080 0.000 0.790 46 A CB 0.618 19.656 19.000 0.062 0.000 1.206 46 A HN 1.067 nan 8.150 nan 0.000 0.470 47 T N -0.954 113.686 114.554 0.144 0.000 2.922 47 T HA 0.426 4.776 4.350 -0.001 0.000 0.281 47 T C 1.277 176.022 174.700 0.076 0.000 1.005 47 T CA 0.321 62.518 62.100 0.162 0.000 0.982 47 T CB 0.551 69.549 68.868 0.216 0.000 1.158 47 T HN 0.395 nan 8.240 nan 0.000 0.566 48 T N 0.855 115.443 114.554 0.056 0.000 2.685 48 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 48 T C 0.926 175.600 174.700 -0.044 0.000 1.034 48 T CA 2.018 64.125 62.100 0.010 0.000 1.149 48 T CB -0.454 68.419 68.868 0.009 0.000 0.860 48 T HN 0.661 nan 8.240 nan 0.000 0.449 49 D N -1.234 119.105 120.400 -0.103 0.000 2.454 49 D HA 0.186 4.825 4.640 -0.001 0.000 0.219 49 D C 0.429 176.456 176.300 -0.455 0.000 1.081 49 D CA 0.308 54.122 54.000 -0.310 0.000 0.867 49 D CB 0.360 40.849 40.800 -0.519 0.000 1.054 49 D HN 0.460 nan 8.370 nan 0.000 0.500 50 H N -1.010 118.056 119.070 -0.007 0.000 2.797 50 H HA 0.668 5.223 4.556 -0.001 0.000 0.362 50 H C 0.075 175.365 175.328 -0.063 0.000 1.183 50 H CA -0.618 55.411 56.048 -0.033 0.000 1.197 50 H CB 1.147 30.889 29.762 -0.033 0.000 1.835 50 H HN -0.180 nan 8.280 nan 0.000 0.567 51 Q N 1.003 120.831 119.800 0.046 0.000 2.325 51 Q HA 0.612 4.952 4.340 -0.001 0.000 0.270 51 Q C -1.273 174.642 176.000 -0.143 0.000 1.020 51 Q CA -0.943 54.820 55.803 -0.067 0.000 0.785 51 Q CB 1.273 29.979 28.738 -0.054 0.000 1.259 51 Q HN 0.498 nan 8.270 nan 0.000 0.452 52 V N 2.219 121.905 119.914 -0.380 0.000 2.435 52 V HA 0.561 4.680 4.120 -0.001 0.000 0.290 52 V C 0.303 176.134 176.094 -0.439 0.000 1.030 52 V CA -0.585 61.430 62.300 -0.474 0.000 0.881 52 V CB 1.938 33.256 31.823 -0.841 0.000 0.983 52 V HN 0.925 nan 8.190 nan 0.000 0.445 53 T N 6.442 120.866 114.554 -0.216 0.000 2.727 53 T HA 0.431 4.780 4.350 -0.001 0.000 0.298 53 T C -0.394 174.283 174.700 -0.039 0.000 0.942 53 T CA -0.079 61.955 62.100 -0.111 0.000 0.997 53 T CB 0.546 69.391 68.868 -0.038 0.000 0.917 53 T HN 0.384 nan 8.240 nan 0.000 0.487 54 L N 5.983 127.214 121.223 0.014 0.000 2.264 54 L HA 0.572 4.911 4.340 -0.001 0.000 0.289 54 L C -0.764 176.280 176.870 0.290 0.000 1.044 54 L CA -0.345 54.608 54.840 0.188 0.000 0.807 54 L CB 0.932 43.167 42.059 0.293 0.000 1.192 54 L HN 0.380 nan 8.230 nan 0.000 0.425 55 V N 4.303 124.348 119.914 0.219 0.000 2.357 55 V HA 0.293 4.413 4.120 -0.001 0.000 0.284 55 V C -0.528 175.606 176.094 0.067 0.000 1.018 55 V CA -0.748 61.610 62.300 0.096 0.000 0.841 55 V CB 1.457 33.243 31.823 -0.060 0.000 0.991 55 V HN 0.791 nan 8.190 nan 0.000 0.437 56 D N 5.096 125.465 120.400 -0.052 0.000 2.316 56 D HA 0.390 5.030 4.640 -0.001 0.000 0.245 56 D C -0.306 175.989 176.300 -0.007 0.000 1.171 56 D CA -0.135 53.763 54.000 -0.170 0.000 0.856 56 D CB 0.727 41.108 40.800 -0.698 0.000 1.090 56 D HN 0.423 nan 8.370 nan 0.000 0.476 57 L N 4.795 126.023 121.223 0.008 0.000 2.357 57 L HA 0.445 4.784 4.340 -0.001 0.000 0.273 57 L C -1.889 174.966 176.870 -0.025 0.000 1.080 57 L CA -2.181 52.668 54.840 0.015 0.000 0.803 57 L CB 1.184 43.210 42.059 -0.054 0.000 1.174 57 L HN 0.347 nan 8.230 nan 0.000 0.443 58 P HA 0.007 nan 4.420 nan 0.000 0.266 58 P C -0.082 177.168 177.300 -0.084 0.000 1.195 58 P CA -0.126 62.929 63.100 -0.074 0.000 0.768 58 P CB 0.509 32.124 31.700 -0.140 0.000 0.838 59 G N 1.607 110.357 108.800 -0.083 0.000 2.365 59 G HA2 0.405 4.365 3.960 -0.001 0.000 0.249 59 G HA3 0.405 4.365 3.960 -0.001 0.000 0.249 59 G C -0.474 174.333 174.900 -0.156 0.000 1.288 59 G CA 0.308 45.338 45.100 -0.117 0.000 0.887 59 G HN 0.491 nan 8.290 nan 0.000 0.524 60 T N 1.097 115.532 114.554 -0.199 0.000 2.942 60 T HA 0.342 4.691 4.350 -0.001 0.000 0.327 60 T C 0.037 174.603 174.700 -0.223 0.000 1.360 60 T CA -0.495 61.492 62.100 -0.188 0.000 1.055 60 T CB 0.984 69.831 68.868 -0.035 0.000 1.261 60 T HN 0.350 nan 8.240 nan 0.000 0.485 61 Y N 1.549 121.900 120.300 0.086 0.000 2.490 61 Y HA 0.475 5.024 4.550 -0.001 0.000 0.285 61 Y C 1.556 177.590 175.900 0.223 0.000 1.117 61 Y CA 0.072 58.242 58.100 0.117 0.000 1.262 61 Y CB 0.566 39.066 38.460 0.067 0.000 1.043 61 Y HN 0.450 nan 8.280 nan 0.000 0.553 62 S N -1.556 114.346 115.700 0.336 0.000 2.570 62 S HA 0.410 4.880 4.470 -0.001 0.000 0.270 62 S C 0.189 174.949 174.600 0.266 0.000 1.149 62 S CA -0.665 57.768 58.200 0.388 0.000 0.837 62 S CB 0.614 64.074 63.200 0.434 0.000 1.124 62 S HN 0.090 nan 8.310 nan 0.000 0.465 63 L N 1.245 122.628 121.223 0.267 0.000 2.168 63 L HA 0.144 4.483 4.340 -0.001 0.000 0.203 63 L C 1.782 178.856 176.870 0.339 0.000 1.078 63 L CA 0.817 55.805 54.840 0.247 0.000 0.780 63 L CB -0.302 41.867 42.059 0.184 0.000 0.939 63 L HN 0.717 nan 8.230 nan 0.000 0.451 70 T N -0.693 113.843 114.554 -0.030 0.000 2.807 70 T HA 0.992 5.341 4.350 -0.001 0.000 0.277 70 T C 0.296 174.961 174.700 -0.059 0.000 1.006 70 T CA -0.226 61.830 62.100 -0.073 0.000 1.006 70 T CB 1.550 70.336 68.868 -0.136 0.000 1.274 70 T HN 1.829 nan 8.240 nan 0.000 0.569 71 S N -1.320 114.329 115.700 -0.086 0.000 2.587 71 S HA 0.532 5.001 4.470 -0.001 0.000 0.269 71 S C -0.045 174.509 174.600 -0.076 0.000 1.154 71 S CA -0.370 57.799 58.200 -0.052 0.000 0.824 71 S CB 1.170 64.367 63.200 -0.005 0.000 1.118 71 S HN 0.731 nan 8.310 nan 0.000 0.462 72 L N 2.066 123.252 121.223 -0.063 0.000 2.127 72 L HA 0.247 4.586 4.340 -0.001 0.000 0.203 72 L C 1.677 178.493 176.870 -0.091 0.000 1.080 72 L CA 1.852 56.647 54.840 -0.074 0.000 0.768 72 L CB -0.589 41.438 42.059 -0.054 0.000 0.924 72 L HN 0.754 nan 8.230 nan 0.000 0.444 73 D N 0.294 120.649 120.400 -0.074 0.000 2.116 73 D HA -0.238 4.402 4.640 -0.001 0.000 0.193 73 D C 2.182 178.431 176.300 -0.085 0.000 0.998 73 D CA 1.721 55.663 54.000 -0.097 0.000 0.836 73 D CB -0.231 40.534 40.800 -0.058 0.000 0.951 73 D HN 0.552 nan 8.370 nan 0.000 0.449 74 E N 1.264 121.451 120.200 -0.023 0.000 2.038 74 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 74 E C 2.008 178.672 176.600 0.107 0.000 1.000 74 E CA 1.712 58.140 56.400 0.048 0.000 0.803 74 E CB -1.151 28.598 29.700 0.082 0.000 0.750 74 E HN 0.494 nan 8.360 nan 0.000 0.448 75 Q N -0.582 119.249 119.800 0.052 0.000 2.181 75 Q HA -0.043 4.296 4.340 -0.001 0.000 0.205 75 Q C 2.468 178.562 176.000 0.156 0.000 0.980 75 Q CA 1.455 57.362 55.803 0.173 0.000 0.862 75 Q CB -0.306 28.403 28.738 -0.047 0.000 0.905 75 Q HN 0.651 nan 8.270 nan 0.000 0.429 76 I N 0.499 121.027 120.570 -0.069 0.000 2.163 76 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 76 I C 2.452 178.418 176.117 -0.253 0.000 1.081 76 I CA 1.000 62.124 61.300 -0.293 0.000 1.353 76 I CB -0.416 37.175 38.000 -0.683 0.000 1.054 76 I HN 0.162 nan 8.210 nan 0.000 0.407 77 A N -0.253 122.453 122.820 -0.190 0.000 1.883 77 A HA -0.315 4.004 4.320 -0.001 0.000 0.217 77 A C 2.536 180.131 177.584 0.017 0.000 1.186 77 A CA 2.122 54.103 52.037 -0.094 0.000 0.624 77 A CB -1.426 17.537 19.000 -0.062 0.000 0.822 77 A HN 0.649 nan 8.150 nan 0.000 0.444 78 C N -1.442 117.891 119.300 0.055 0.000 2.455 78 C HA -0.142 4.318 4.460 -0.001 0.000 0.281 78 C C 2.589 177.548 174.990 -0.052 0.000 1.237 78 C CA 1.765 60.794 59.018 0.020 0.000 1.726 78 C CB -1.420 26.394 27.740 0.124 0.000 2.068 78 C HN 0.788 nan 8.230 nan 0.000 0.466 79 H N -1.585 117.498 119.070 0.021 0.000 2.297 79 H HA -0.298 4.257 4.556 -0.002 0.000 0.289 79 H C 2.011 177.360 175.328 0.036 0.000 1.105 79 H CA 2.988 59.076 56.048 0.067 0.000 1.219 79 H CB -0.740 29.140 29.762 0.197 0.000 1.351 79 H HN 0.734 nan 8.280 nan 0.000 0.481 80 Y N 0.085 120.406 120.300 0.035 0.000 2.145 80 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 80 Y C 2.340 178.200 175.900 -0.068 0.000 1.145 80 Y CA 1.604 59.716 58.100 0.020 0.000 1.148 80 Y CB -0.214 38.275 38.460 0.048 0.000 0.981 80 Y HN 0.214 nan 8.280 nan 0.000 0.507 81 I N 0.561 121.146 120.570 0.026 0.000 2.151 81 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 81 I C 2.121 178.089 176.117 -0.249 0.000 1.080 81 I CA 1.698 62.937 61.300 -0.102 0.000 1.339 81 I CB -1.475 36.459 38.000 -0.110 0.000 1.039 81 I HN 0.351 nan 8.210 nan 0.000 0.409 82 L N 0.608 121.641 121.223 -0.316 0.000 2.610 82 L HA -0.058 4.281 4.340 -0.001 0.000 0.232 82 L C 2.397 179.076 176.870 -0.317 0.000 1.149 82 L CA 0.668 55.300 54.840 -0.347 0.000 0.872 82 L CB -0.609 41.167 42.059 -0.471 0.000 0.992 82 L HN 0.302 nan 8.230 nan 0.000 0.447 83 S N -0.906 114.582 115.700 -0.353 0.000 2.439 83 S HA 0.108 4.578 4.470 -0.001 0.000 0.224 83 S C 1.759 176.212 174.600 -0.247 0.000 1.029 83 S CA 0.574 58.588 58.200 -0.311 0.000 0.946 83 S CB 0.339 63.344 63.200 -0.326 0.000 0.797 83 S HN 0.463 nan 8.310 nan 0.000 0.504 84 G N 1.478 110.112 108.800 -0.277 0.000 2.179 84 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 84 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 84 G C 0.573 175.354 174.900 -0.199 0.000 0.977 84 G CA 0.535 45.516 45.100 -0.200 0.000 0.641 84 G HN 0.482 nan 8.290 nan 0.000 0.533 85 D N 0.797 121.025 120.400 -0.287 0.000 2.218 85 D HA -0.089 4.551 4.640 -0.001 0.000 0.194 85 D C 1.590 177.812 176.300 -0.130 0.000 1.007 85 D CA 1.679 55.536 54.000 -0.239 0.000 0.879 85 D CB -0.184 40.358 40.800 -0.430 0.000 0.918 85 D HN 0.996 nan 8.370 nan 0.000 0.449 86 A N 0.725 123.446 122.820 -0.164 0.000 2.276 86 A HA 0.168 4.488 4.320 -0.001 0.000 0.300 86 A C 0.718 178.285 177.584 -0.029 0.000 1.235 86 A CA -0.560 51.477 52.037 -0.000 0.000 0.867 86 A CB 0.681 19.741 19.000 0.101 0.000 1.137 86 A HN -0.002 nan 8.150 nan 0.000 0.527 87 D N 1.828 122.218 120.400 -0.017 0.000 2.264 87 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 87 D C 0.357 176.641 176.300 -0.028 0.000 0.966 87 D CA 1.518 55.495 54.000 -0.037 0.000 0.864 87 D CB 0.030 40.796 40.800 -0.057 0.000 0.933 87 D HN 0.635 nan 8.370 nan 0.000 0.499 88 M N -0.427 119.176 119.600 0.005 0.000 2.694 88 M HA 0.288 4.767 4.480 -0.001 0.000 0.276 88 M C -1.780 174.556 176.300 0.061 0.000 1.167 88 M CA -0.506 54.810 55.300 0.028 0.000 0.849 88 M CB 2.693 35.309 32.600 0.026 0.000 1.705 88 M HN -0.302 nan 8.290 nan 0.000 0.504 89 L N 2.286 123.546 121.223 0.062 0.000 2.365 89 L HA 0.672 5.012 4.340 -0.001 0.000 0.273 89 L C -1.118 175.788 176.870 0.060 0.000 1.000 89 L CA -0.770 54.110 54.840 0.068 0.000 0.819 89 L CB 2.251 44.336 42.059 0.044 0.000 1.284 89 L HN 0.581 nan 8.230 nan 0.000 0.418 90 I N 2.504 123.115 120.570 0.070 0.000 2.312 90 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 90 I C -0.286 175.854 176.117 0.039 0.000 1.008 90 I CA -0.267 61.065 61.300 0.053 0.000 1.226 90 I CB 1.303 39.346 38.000 0.071 0.000 1.371 90 I HN 0.498 nan 8.210 nan 0.000 0.468 91 N N 6.611 125.320 118.700 0.016 0.000 2.469 91 N HA 0.290 5.029 4.740 -0.001 0.000 0.253 91 N C -0.980 174.535 175.510 0.008 0.000 0.970 91 N CA -0.389 52.666 53.050 0.009 0.000 0.940 91 N CB 1.286 39.771 38.487 -0.004 0.000 1.128 91 N HN 0.252 nan 8.380 nan 0.000 0.503 92 V N 3.637 123.558 119.914 0.012 0.000 2.488 92 V HA 0.327 4.447 4.120 -0.001 0.000 0.277 92 V C 0.017 176.117 176.094 0.010 0.000 1.046 92 V CA -0.474 61.832 62.300 0.011 0.000 0.986 92 V CB 1.052 32.883 31.823 0.014 0.000 0.989 92 V HN 0.379 nan 8.190 nan 0.000 0.475 93 V N 3.912 123.832 119.914 0.010 0.000 2.525 93 V HA 0.282 4.401 4.120 -0.001 0.000 0.299 93 V C -0.394 175.711 176.094 0.019 0.000 1.034 93 V CA -0.775 61.536 62.300 0.018 0.000 0.863 93 V CB 2.046 33.878 31.823 0.016 0.000 0.999 93 V HN 0.976 nan 8.190 nan 0.000 0.423 94 D N 4.056 124.473 120.400 0.028 0.000 2.344 94 D HA 0.397 5.037 4.640 -0.001 0.000 0.253 94 D C 1.206 177.523 176.300 0.028 0.000 1.255 94 D CA 0.425 54.442 54.000 0.028 0.000 0.894 94 D CB 1.721 42.543 40.800 0.037 0.000 1.067 94 D HN 0.658 nan 8.370 nan 0.000 0.492 95 A N 3.204 126.036 122.820 0.019 0.000 2.032 95 A HA -0.198 4.121 4.320 -0.001 0.000 0.221 95 A C 2.068 179.663 177.584 0.019 0.000 1.165 95 A CA 1.854 53.901 52.037 0.016 0.000 0.645 95 A CB -0.575 18.430 19.000 0.009 0.000 0.807 95 A HN 0.624 nan 8.150 nan 0.000 0.453 96 S N -1.551 114.162 115.700 0.022 0.000 2.593 96 S HA 0.097 4.566 4.470 -0.001 0.000 0.217 96 S C 0.347 174.964 174.600 0.029 0.000 0.966 96 S CA 0.475 58.688 58.200 0.022 0.000 0.914 96 S CB -0.373 62.839 63.200 0.020 0.000 0.776 96 S HN 0.582 nan 8.310 nan 0.000 0.523 97 N N 0.541 119.264 118.700 0.038 0.000 2.628 97 N HA 0.331 5.070 4.740 -0.001 0.000 0.299 97 N C 0.264 175.807 175.510 0.056 0.000 1.834 97 N CA -0.196 52.883 53.050 0.048 0.000 0.871 97 N CB 1.047 39.571 38.487 0.061 0.000 1.377 97 N HN 0.057 nan 8.380 nan 0.000 0.493 98 L N 0.817 122.065 121.223 0.042 0.000 2.043 98 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 98 L C 2.107 179.007 176.870 0.051 0.000 1.075 98 L CA 1.997 56.861 54.840 0.040 0.000 0.752 98 L CB -0.149 41.924 42.059 0.023 0.000 0.891 98 L HN 0.435 nan 8.230 nan 0.000 0.432 99 E N -0.635 119.595 120.200 0.051 0.000 2.046 99 E HA -0.274 4.075 4.350 -0.001 0.000 0.190 99 E C 2.431 179.095 176.600 0.106 0.000 0.982 99 E CA 0.919 57.356 56.400 0.061 0.000 0.800 99 E CB -0.210 29.518 29.700 0.046 0.000 0.756 99 E HN 0.512 nan 8.360 nan 0.000 0.449 100 R N 0.538 121.099 120.500 0.101 0.000 2.120 100 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 100 R C 1.828 178.241 176.300 0.189 0.000 1.123 100 R CA 1.628 57.803 56.100 0.124 0.000 0.975 100 R CB -0.211 30.140 30.300 0.085 0.000 0.866 100 R HN 0.236 nan 8.270 nan 0.000 0.446 101 N N 0.392 119.184 118.700 0.153 0.000 2.309 101 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 101 N C 1.500 177.097 175.510 0.143 0.000 1.018 101 N CA 1.006 54.144 53.050 0.146 0.000 0.876 101 N CB 0.053 38.595 38.487 0.092 0.000 0.972 101 N HN 0.314 nan 8.380 nan 0.000 0.434 102 L N -0.267 121.039 121.223 0.138 0.000 2.554 102 L HA -0.038 4.301 4.340 -0.001 0.000 0.226 102 L C 2.044 178.982 176.870 0.114 0.000 1.137 102 L CA 0.101 54.998 54.840 0.095 0.000 0.863 102 L CB -0.245 41.850 42.059 0.061 0.000 0.985 102 L HN 0.127 nan 8.230 nan 0.000 0.451 103 Y N 0.727 121.074 120.300 0.078 0.000 2.114 103 Y HA -0.307 4.241 4.550 -0.002 0.000 0.284 103 Y C 2.339 178.302 175.900 0.106 0.000 1.143 103 Y CA 1.809 59.971 58.100 0.103 0.000 1.135 103 Y CB -0.079 38.456 38.460 0.126 0.000 0.980 103 Y HN 0.085 nan 8.280 nan 0.000 0.499 104 L N -0.030 121.303 121.223 0.183 0.000 2.012 104 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 104 L C 2.185 179.043 176.870 -0.020 0.000 1.073 104 L CA 2.731 57.619 54.840 0.080 0.000 0.748 104 L CB -1.398 40.730 42.059 0.115 0.000 0.891 104 L HN 0.350 nan 8.230 nan 0.000 0.431 105 T N 0.100 114.654 114.554 0.001 0.000 2.597 105 T HA -0.282 4.068 4.350 -0.001 0.000 0.267 105 T C 1.848 176.511 174.700 -0.062 0.000 1.053 105 T CA 1.949 64.032 62.100 -0.028 0.000 1.165 105 T CB -0.734 68.130 68.868 -0.006 0.000 0.863 105 T HN 0.323 nan 8.240 nan 0.000 0.427 106 L N 1.152 122.335 121.223 -0.066 0.000 2.081 106 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 106 L C 2.550 179.365 176.870 -0.092 0.000 1.080 106 L CA 1.735 56.532 54.840 -0.072 0.000 0.754 106 L CB -0.780 41.229 42.059 -0.083 0.000 0.893 106 L HN 0.317 nan 8.230 nan 0.000 0.433 107 Q N -0.971 118.747 119.800 -0.136 0.000 2.050 107 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 107 Q C 2.237 178.020 176.000 -0.362 0.000 0.980 107 Q CA 1.991 57.688 55.803 -0.176 0.000 0.840 107 Q CB -0.313 28.353 28.738 -0.120 0.000 0.898 107 Q HN 0.538 nan 8.270 nan 0.000 0.424 108 L N 0.213 121.284 121.223 -0.253 0.000 2.079 108 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 108 L C 2.272 179.026 176.870 -0.194 0.000 1.081 108 L CA 0.974 55.670 54.840 -0.239 0.000 0.752 108 L CB -0.509 41.467 42.059 -0.138 0.000 0.896 108 L HN 0.231 nan 8.230 nan 0.000 0.433 109 L N -0.631 120.514 121.223 -0.131 0.000 2.109 109 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 109 L C 2.516 179.342 176.870 -0.074 0.000 1.086 109 L CA 1.085 55.878 54.840 -0.078 0.000 0.760 109 L CB -0.435 41.598 42.059 -0.043 0.000 0.910 109 L HN 0.262 nan 8.230 nan 0.000 0.437 110 E N 0.198 120.349 120.200 -0.081 0.000 2.208 110 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 110 E C 2.298 178.834 176.600 -0.105 0.000 0.988 110 E CA 0.745 57.138 56.400 -0.012 0.000 0.828 110 E CB -0.046 29.747 29.700 0.154 0.000 0.763 110 E HN 0.461 nan 8.360 nan 0.000 0.478 111 L N -0.275 120.750 121.223 -0.330 0.000 2.191 111 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 111 L C 1.682 178.448 176.870 -0.174 0.000 1.103 111 L CA 1.021 55.659 54.840 -0.336 0.000 0.769 111 L CB -0.234 41.505 42.059 -0.533 0.000 0.908 111 L HN 0.352 nan 8.230 nan 0.000 0.438 112 G N 0.058 108.779 108.800 -0.130 0.000 2.141 112 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 112 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 112 G C 0.242 175.099 174.900 -0.071 0.000 0.982 112 G CA -0.112 44.943 45.100 -0.075 0.000 0.662 112 G HN 0.282 nan 8.290 nan 0.000 0.527 113 I N 1.543 122.056 120.570 -0.095 0.000 2.533 113 I HA 0.238 4.407 4.170 -0.001 0.000 0.284 113 I C -1.730 174.376 176.117 -0.019 0.000 1.109 113 I CA -1.913 59.343 61.300 -0.073 0.000 1.412 113 I CB 0.548 38.493 38.000 -0.092 0.000 1.396 113 I HN -0.145 nan 8.210 nan 0.000 0.543 114 P HA -0.080 nan 4.420 nan 0.000 0.258 114 P C -0.739 176.641 177.300 0.134 0.000 1.172 114 P CA 0.121 63.264 63.100 0.072 0.000 0.762 114 P CB 0.266 31.963 31.700 -0.005 0.000 0.764 115 C N 4.855 124.272 119.300 0.194 0.000 2.547 115 C HA 0.584 5.044 4.460 -0.001 0.000 0.313 115 C C -0.778 174.180 174.990 -0.052 0.000 1.191 115 C CA -0.439 58.613 59.018 0.057 0.000 1.474 115 C CB 0.917 28.661 27.740 0.006 0.000 2.081 115 C HN 0.312 nan 8.230 nan 0.000 0.476 116 V N 6.448 126.335 119.914 -0.044 0.000 2.448 116 V HA 0.434 4.553 4.120 -0.001 0.000 0.295 116 V C -0.033 176.028 176.094 -0.056 0.000 1.025 116 V CA -0.449 61.793 62.300 -0.097 0.000 0.859 116 V CB 1.612 33.407 31.823 -0.047 0.000 0.988 116 V HN 0.760 nan 8.190 nan 0.000 0.431 117 V N 4.220 124.093 119.914 -0.069 0.000 2.498 117 V HA 0.606 4.725 4.120 -0.001 0.000 0.279 117 V C 0.632 176.709 176.094 -0.028 0.000 1.048 117 V CA -0.224 62.053 62.300 -0.039 0.000 0.967 117 V CB 1.486 33.286 31.823 -0.038 0.000 0.988 117 V HN 0.984 nan 8.190 nan 0.000 0.473 118 A N 5.950 128.761 122.820 -0.014 0.000 2.273 118 A HA 0.676 4.995 4.320 -0.001 0.000 0.320 118 A C -0.753 176.825 177.584 -0.009 0.000 1.358 118 A CA -0.441 51.588 52.037 -0.013 0.000 0.910 118 A CB 0.427 19.421 19.000 -0.009 0.000 1.159 118 A HN 0.756 nan 8.150 nan 0.000 0.526 119 L N 4.617 125.833 121.223 -0.011 0.000 2.268 119 L HA 0.371 4.710 4.340 -0.001 0.000 0.289 119 L C 0.042 176.910 176.870 -0.004 0.000 1.064 119 L CA -0.097 54.740 54.840 -0.006 0.000 0.824 119 L CB 0.001 42.055 42.059 -0.008 0.000 1.202 119 L HN 0.838 nan 8.230 nan 0.000 0.433 120 N N 3.836 122.537 118.700 0.001 0.000 2.671 120 N HA 0.458 5.198 4.740 -0.001 0.000 0.303 120 N C -0.143 175.370 175.510 0.006 0.000 1.277 120 N CA -0.783 52.269 53.050 0.002 0.000 0.933 120 N CB 0.551 39.040 38.487 0.002 0.000 1.190 120 N HN 0.556 nan 8.380 nan 0.000 0.600 121 M N -0.664 118.939 119.600 0.005 0.000 2.399 121 M HA -0.174 4.305 4.480 -0.001 0.000 0.191 121 M C -0.519 175.785 176.300 0.007 0.000 0.732 121 M CA 0.177 55.482 55.300 0.008 0.000 0.512 121 M CB -1.405 31.202 32.600 0.012 0.000 1.191 121 M HN 0.501 nan 8.290 nan 0.000 0.894 122 L N -0.174 121.051 121.223 0.004 0.000 2.477 122 L HA -0.038 4.301 4.340 -0.001 0.000 0.220 122 L C 2.211 179.082 176.870 0.003 0.000 1.106 122 L CA 0.914 55.756 54.840 0.003 0.000 0.851 122 L CB -0.307 41.752 42.059 -0.000 0.000 0.994 122 L HN 0.516 nan 8.230 nan 0.000 0.462 123 D N 0.955 121.357 120.400 0.003 0.000 2.097 123 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 123 D C 1.962 178.264 176.300 0.005 0.000 0.989 123 D CA 1.408 55.410 54.000 0.003 0.000 0.827 123 D CB -0.241 40.561 40.800 0.003 0.000 0.966 123 D HN 0.200 nan 8.370 nan 0.000 0.456 124 I N 1.587 122.161 120.570 0.007 0.000 2.315 124 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 124 I C 2.753 178.875 176.117 0.008 0.000 1.117 124 I CA 0.785 62.090 61.300 0.008 0.000 1.404 124 I CB -1.639 36.368 38.000 0.011 0.000 1.071 124 I HN 0.053 nan 8.210 nan 0.000 0.419 125 A N 1.158 123.983 122.820 0.008 0.000 1.858 125 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 125 A C 2.544 180.131 177.584 0.006 0.000 1.190 125 A CA 2.655 54.697 52.037 0.008 0.000 0.617 125 A CB -1.164 17.841 19.000 0.008 0.000 0.827 125 A HN 0.443 nan 8.150 nan 0.000 0.443 126 E N -0.635 119.567 120.200 0.004 0.000 2.045 126 E HA -0.344 4.005 4.350 -0.001 0.000 0.212 126 E C 2.313 178.915 176.600 0.004 0.000 1.039 126 E CA 3.865 60.267 56.400 0.003 0.000 0.860 126 E CB -1.621 28.080 29.700 0.002 0.000 0.776 126 E HN 0.986 nan 8.360 nan 0.000 0.467 127 K N -0.605 119.798 120.400 0.004 0.000 2.032 127 K HA -0.195 4.124 4.320 -0.001 0.000 0.218 127 K C 2.720 179.323 176.600 0.005 0.000 1.054 127 K CA 3.488 59.777 56.287 0.004 0.000 0.941 127 K CB -1.851 30.652 32.500 0.005 0.000 0.720 127 K HN 1.094 nan 8.250 nan 0.000 0.449 128 Q N -1.489 118.315 119.800 0.006 0.000 2.561 128 Q HA 0.255 4.595 4.340 -0.001 0.000 0.217 128 Q C 1.755 177.759 176.000 0.006 0.000 0.980 128 Q CA 2.627 58.434 55.803 0.007 0.000 0.927 128 Q CB -1.288 27.455 28.738 0.009 0.000 0.980 128 Q HN 2.008 nan 8.270 nan 0.000 0.525 129 Q N -2.725 117.078 119.800 0.005 0.000 2.506 129 Q HA -0.027 4.312 4.340 -0.001 0.000 0.268 129 Q C 0.439 176.441 176.000 0.004 0.000 1.002 129 Q CA 1.199 57.004 55.803 0.004 0.000 1.052 129 Q CB -2.891 25.849 28.738 0.004 0.000 1.383 129 Q HN 1.927 nan 8.270 nan 0.000 0.537 130 V N -0.901 119.015 119.914 0.005 0.000 2.435 130 V HA 0.970 5.089 4.120 -0.001 0.000 0.290 130 V C 0.162 176.258 176.094 0.003 0.000 1.030 130 V CA 0.415 62.718 62.300 0.004 0.000 0.881 130 V CB 1.364 33.191 31.823 0.007 0.000 0.983 130 V HN 1.620 nan 8.190 nan 0.000 0.445 131 R N 5.790 126.290 120.500 0.001 0.000 2.437 131 R HA 0.806 5.145 4.340 -0.001 0.000 0.310 131 R C -1.104 175.196 176.300 -0.001 0.000 0.955 131 R CA -0.435 55.664 56.100 -0.000 0.000 0.851 131 R CB 1.146 31.445 30.300 -0.001 0.000 1.161 131 R HN 0.803 nan 8.270 nan 0.000 0.446 132 I N 1.435 122.004 120.570 -0.002 0.000 2.437 132 I HA 0.296 4.465 4.170 -0.001 0.000 0.298 132 I C 0.045 176.159 176.117 -0.005 0.000 0.984 132 I CA -1.127 60.172 61.300 -0.003 0.000 1.214 132 I CB 2.182 40.180 38.000 -0.003 0.000 1.365 132 I HN 0.607 nan 8.210 nan 0.000 0.469 133 D N 5.647 126.043 120.400 -0.007 0.000 2.428 133 D HA 0.304 4.943 4.640 -0.001 0.000 0.221 133 D C 1.179 177.473 176.300 -0.010 0.000 1.123 133 D CA -0.118 53.877 54.000 -0.008 0.000 0.869 133 D CB 0.586 41.381 40.800 -0.008 0.000 1.032 133 D HN 0.445 nan 8.370 nan 0.000 0.506 134 I N 2.185 122.749 120.570 -0.010 0.000 2.093 134 I HA -0.356 3.813 4.170 -0.001 0.000 0.239 134 I C 1.461 177.569 176.117 -0.016 0.000 1.026 134 I CA 1.396 62.688 61.300 -0.013 0.000 1.295 134 I CB -0.014 37.979 38.000 -0.013 0.000 1.007 134 I HN 0.326 nan 8.210 nan 0.000 0.401 135 D N 0.177 120.569 120.400 -0.013 0.000 2.323 135 D HA 0.040 4.679 4.640 -0.001 0.000 0.209 135 D C 2.041 178.333 176.300 -0.013 0.000 0.973 135 D CA 1.026 55.018 54.000 -0.014 0.000 0.874 135 D CB 0.033 40.827 40.800 -0.010 0.000 0.930 135 D HN 0.373 nan 8.370 nan 0.000 0.521 136 A N 0.455 123.267 122.820 -0.012 0.000 1.898 136 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 136 A C 1.994 179.569 177.584 -0.015 0.000 1.183 136 A CA 0.557 52.586 52.037 -0.013 0.000 0.622 136 A CB -0.601 18.392 19.000 -0.012 0.000 0.824 136 A HN 0.213 nan 8.150 nan 0.000 0.444 137 L N 0.283 121.497 121.223 -0.016 0.000 1.997 137 L HA -0.218 4.122 4.340 -0.001 0.000 0.216 137 L C 2.715 179.571 176.870 -0.023 0.000 1.074 137 L CA 2.416 57.245 54.840 -0.018 0.000 0.763 137 L CB -1.113 40.936 42.059 -0.017 0.000 0.890 137 L HN 0.390 nan 8.230 nan 0.000 0.434 138 A N -0.910 121.894 122.820 -0.025 0.000 1.908 138 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 138 A C 2.423 179.992 177.584 -0.024 0.000 1.181 138 A CA 2.242 54.259 52.037 -0.033 0.000 0.627 138 A CB -1.143 17.836 19.000 -0.036 0.000 0.818 138 A HN 0.609 nan 8.150 nan 0.000 0.445 139 A N -0.648 122.162 122.820 -0.016 0.000 1.929 139 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 139 A C 2.246 179.823 177.584 -0.011 0.000 1.176 139 A CA 1.245 53.276 52.037 -0.010 0.000 0.628 139 A CB -0.385 18.610 19.000 -0.009 0.000 0.816 139 A HN 0.510 nan 8.150 nan 0.000 0.444 140 R N -0.639 119.852 120.500 -0.015 0.000 2.115 140 R HA 0.093 4.432 4.340 -0.001 0.000 0.226 140 R C 1.792 178.083 176.300 -0.016 0.000 1.100 140 R CA 0.965 57.055 56.100 -0.016 0.000 0.980 140 R CB -0.324 29.964 30.300 -0.020 0.000 0.875 140 R HN 0.491 nan 8.270 nan 0.000 0.445 141 L N -0.960 120.253 121.223 -0.018 0.000 2.249 141 L HA 0.131 4.470 4.340 -0.001 0.000 0.207 141 L C 1.219 178.083 176.870 -0.011 0.000 1.090 141 L CA 0.794 55.623 54.840 -0.019 0.000 0.802 141 L CB -0.100 41.943 42.059 -0.028 0.000 0.947 141 L HN 0.430 nan 8.230 nan 0.000 0.453 142 G N 0.490 109.285 108.800 -0.007 0.000 2.132 142 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.228 142 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.228 142 G C 0.034 174.945 174.900 0.018 0.000 1.000 142 G CA -0.002 45.106 45.100 0.014 0.000 0.693 142 G HN 0.486 nan 8.290 nan 0.000 0.515 143 C N -2.815 116.454 119.300 -0.051 0.000 3.239 143 C HA 0.877 5.336 4.460 -0.001 0.000 0.317 143 C C -2.579 172.279 174.990 -0.220 0.000 1.310 143 C CA -2.080 56.824 59.018 -0.189 0.000 1.371 143 C CB 1.502 29.137 27.740 -0.175 0.000 1.714 143 C HN 0.165 nan 8.230 nan 0.000 0.473 144 P HA 0.364 nan 4.420 nan 0.000 0.269 144 P C -0.833 176.388 177.300 -0.132 0.000 1.209 144 P CA -0.012 62.975 63.100 -0.187 0.000 0.776 144 P CB 0.531 32.114 31.700 -0.196 0.000 0.876 145 V N 4.539 124.406 119.914 -0.077 0.000 2.443 145 V HA 0.338 4.457 4.120 -0.001 0.000 0.293 145 V C -0.217 175.854 176.094 -0.039 0.000 1.021 145 V CA -0.466 61.802 62.300 -0.054 0.000 0.848 145 V CB 1.542 33.341 31.823 -0.040 0.000 0.998 145 V HN 0.351 nan 8.190 nan 0.000 0.424 146 I N 7.150 127.699 120.570 -0.035 0.000 2.355 146 I HA 0.439 4.609 4.170 -0.001 0.000 0.288 146 I C -2.491 173.613 176.117 -0.021 0.000 0.999 146 I CA -2.664 58.621 61.300 -0.026 0.000 1.163 146 I CB 2.033 40.017 38.000 -0.027 0.000 1.316 146 I HN 0.369 nan 8.210 nan 0.000 0.454 147 P HA 0.398 nan 4.420 nan 0.000 0.286 147 P C -0.536 176.755 177.300 -0.015 0.000 1.269 147 P CA -0.265 62.827 63.100 -0.014 0.000 0.787 147 P CB 1.444 33.137 31.700 -0.011 0.000 0.920 153 G N 0.408 109.193 108.800 -0.024 0.000 2.189 153 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.267 153 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.267 153 G C 1.441 176.323 174.900 -0.030 0.000 0.975 153 G CA 1.055 46.136 45.100 -0.032 0.000 0.644 153 G HN 0.738 nan 8.290 nan 0.000 0.537 154 R N 0.208 120.695 120.500 -0.023 0.000 2.171 154 R HA -0.071 4.268 4.340 -0.001 0.000 0.226 154 R C 3.048 179.333 176.300 -0.024 0.000 1.113 154 R CA 2.276 58.364 56.100 -0.019 0.000 0.887 154 R CB -1.044 29.247 30.300 -0.015 0.000 0.830 154 R HN 0.530 nan 8.270 nan 0.000 0.432 155 G N 1.026 109.810 108.800 -0.025 0.000 2.545 155 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.222 155 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.222 155 G C 1.439 176.315 174.900 -0.040 0.000 1.126 155 G CA 1.454 46.537 45.100 -0.029 0.000 0.754 155 G HN 0.275 nan 8.290 nan 0.000 0.583 156 I N 0.130 120.668 120.570 -0.053 0.000 2.252 156 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 156 I C 2.701 178.778 176.117 -0.066 0.000 1.102 156 I CA 0.963 62.214 61.300 -0.082 0.000 1.385 156 I CB -0.162 37.775 38.000 -0.106 0.000 1.064 156 I HN 0.054 nan 8.210 nan 0.000 0.414 157 E N 1.021 121.197 120.200 -0.040 0.000 2.072 157 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 157 E C 2.335 178.930 176.600 -0.008 0.000 0.982 157 E CA 1.375 57.763 56.400 -0.020 0.000 0.803 157 E CB -0.365 29.328 29.700 -0.013 0.000 0.755 157 E HN 0.454 nan 8.360 nan 0.000 0.453 158 A N 1.192 124.005 122.820 -0.012 0.000 1.902 158 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 158 A C 2.268 179.850 177.584 -0.004 0.000 1.181 158 A CA 1.439 53.472 52.037 -0.006 0.000 0.623 158 A CB -0.703 18.291 19.000 -0.010 0.000 0.818 158 A HN 0.282 nan 8.150 nan 0.000 0.443 159 L N -0.234 120.979 121.223 -0.017 0.000 2.079 159 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 159 L C 2.146 179.026 176.870 0.016 0.000 1.081 159 L CA 2.462 57.293 54.840 -0.015 0.000 0.752 159 L CB -0.464 41.571 42.059 -0.041 0.000 0.896 159 L HN 0.349 nan 8.230 nan 0.000 0.433 160 K N -0.771 119.641 120.400 0.020 0.000 2.025 160 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 160 K C 1.982 178.640 176.600 0.098 0.000 1.049 160 K CA 1.604 57.939 56.287 0.080 0.000 0.933 160 K CB -0.274 32.271 32.500 0.074 0.000 0.714 160 K HN 0.193 nan 8.250 nan 0.000 0.438 161 I N 1.402 122.010 120.570 0.064 0.000 2.151 161 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 161 I C 2.271 178.433 176.117 0.075 0.000 1.080 161 I CA 1.497 62.835 61.300 0.064 0.000 1.339 161 I CB -0.753 37.270 38.000 0.039 0.000 1.039 161 I HN 0.146 nan 8.210 nan 0.000 0.409 162 A N -0.145 122.710 122.820 0.059 0.000 1.972 162 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 162 A C 2.354 179.999 177.584 0.100 0.000 1.169 162 A CA 1.277 53.351 52.037 0.062 0.000 0.635 162 A CB -0.872 18.139 19.000 0.017 0.000 0.810 162 A HN 0.416 nan 8.150 nan 0.000 0.446 163 L N -0.517 120.768 121.223 0.103 0.000 2.042 163 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 163 L C 2.089 179.035 176.870 0.127 0.000 1.076 163 L CA 1.654 56.562 54.840 0.114 0.000 0.749 163 L CB -0.602 41.535 42.059 0.129 0.000 0.893 163 L HN 0.319 nan 8.230 nan 0.000 0.432 164 D N -0.250 120.256 120.400 0.176 0.000 2.117 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 164 D C 2.311 178.713 176.300 0.171 0.000 0.982 164 D CA 1.131 55.276 54.000 0.242 0.000 0.828 164 D CB -0.059 40.858 40.800 0.194 0.000 0.967 164 D HN 0.266 nan 8.370 nan 0.000 0.464 165 R N -0.707 119.872 120.500 0.130 0.000 2.193 165 R HA 0.023 4.362 4.340 -0.001 0.000 0.213 165 R C 0.572 176.947 176.300 0.126 0.000 1.055 165 R CA 0.165 56.329 56.100 0.107 0.000 0.995 165 R CB -0.183 30.168 30.300 0.085 0.000 0.893 165 R HN 0.224 nan 8.270 nan 0.000 0.459 166 H N 0.700 119.790 119.070 0.034 0.000 2.527 166 H HA 0.120 4.675 4.556 -0.001 0.000 0.321 166 H C 0.526 175.862 175.328 0.012 0.000 1.087 166 H CA -0.018 56.041 56.048 0.018 0.000 1.337 166 H CB 1.059 30.828 29.762 0.011 0.000 1.440 166 H HN -0.147 nan 8.280 nan 0.000 0.490 167 Q N 3.217 122.730 119.800 -0.477 0.000 2.471 167 Q HA 0.421 4.761 4.340 -0.001 0.000 0.259 167 Q C -0.506 175.243 176.000 -0.418 0.000 0.850 167 Q CA 0.811 56.422 55.803 -0.320 0.000 0.981 167 Q CB 0.969 29.611 28.738 -0.160 0.000 1.180 167 Q HN 0.626 nan 8.270 nan 0.000 0.571 168 A N 1.434 123.895 122.820 -0.598 0.000 2.491 168 A HA 0.543 4.862 4.320 -0.001 0.000 0.293 168 A C -1.090 176.357 177.584 -0.228 0.000 1.047 168 A CA -0.823 51.025 52.037 -0.315 0.000 0.735 168 A CB 0.750 19.660 19.000 -0.149 0.000 1.281 168 A HN 0.014 nan 8.150 nan 0.000 0.398 169 N N 1.413 120.102 118.700 -0.020 0.000 2.454 169 N HA 0.170 4.910 4.740 -0.001 0.000 0.254 169 N C 0.360 175.903 175.510 0.055 0.000 1.228 169 N CA 0.276 53.410 53.050 0.139 0.000 0.900 169 N CB 0.614 39.171 38.487 0.116 0.000 1.089 169 N HN 0.579 nan 8.380 nan 0.000 0.449 170 S N 0.704 116.447 115.700 0.072 0.000 2.558 170 S HA -0.053 4.416 4.470 -0.001 0.000 0.293 170 S C -0.148 174.468 174.600 0.027 0.000 1.292 170 S CA -0.231 57.992 58.200 0.038 0.000 1.063 170 S CB -0.226 62.997 63.200 0.038 0.000 0.831 170 S HN 0.515 nan 8.310 nan 0.000 0.499 171 D N 1.820 122.231 120.400 0.018 0.000 2.365 171 D HA 0.275 4.915 4.640 -0.001 0.000 0.237 171 D C 0.356 176.668 176.300 0.019 0.000 1.190 171 D CA -0.367 53.644 54.000 0.019 0.000 0.867 171 D CB 0.274 41.085 40.800 0.017 0.000 1.050 171 D HN 0.367 nan 8.370 nan 0.000 0.491 172 L N 1.431 122.666 121.223 0.020 0.000 2.664 172 L HA 0.229 4.568 4.340 -0.001 0.000 0.233 172 L C 1.067 177.950 176.870 0.021 0.000 1.113 172 L CA 0.247 55.096 54.840 0.015 0.000 0.896 172 L CB -0.749 41.315 42.059 0.008 0.000 1.163 172 L HN 0.709 nan 8.230 nan 0.000 0.497 173 E N 1.309 121.531 120.200 0.036 0.000 2.452 173 E HA -0.227 4.122 4.350 -0.001 0.000 0.155 173 E C 0.643 177.261 176.600 0.030 0.000 1.746 173 E CA 0.985 57.417 56.400 0.054 0.000 0.636 173 E CB -2.312 27.425 29.700 0.061 0.000 1.069 173 E HN 0.506 nan 8.360 nan 0.000 0.335 174 L N -0.105 121.130 121.223 0.020 0.000 2.162 174 L HA 0.130 4.469 4.340 -0.001 0.000 0.205 174 L C 1.128 177.970 176.870 -0.048 0.000 1.086 174 L CA 0.874 55.708 54.840 -0.010 0.000 0.778 174 L CB 0.457 42.513 42.059 -0.006 0.000 0.928 174 L HN 0.548 nan 8.230 nan 0.000 0.446 175 V N -1.035 118.818 119.914 -0.101 0.000 2.481 175 V HA 0.175 4.294 4.120 -0.001 0.000 0.286 175 V C -0.617 175.286 176.094 -0.318 0.000 1.042 175 V CA -0.738 61.383 62.300 -0.297 0.000 0.928 175 V CB 1.217 32.701 31.823 -0.565 0.000 0.986 175 V HN 0.109 nan 8.190 nan 0.000 0.462 176 H N 4.105 122.950 119.070 -0.374 0.000 2.641 176 H HA 0.530 5.086 4.556 0.000 0.000 0.295 176 H C -1.403 173.803 175.328 -0.203 0.000 1.070 176 H CA -0.541 55.386 56.048 -0.200 0.000 1.257 176 H CB 0.213 29.918 29.762 -0.095 0.000 1.393 176 H HN 0.529 nan 8.280 nan 0.000 0.464 177 Y N 4.609 124.785 120.300 -0.206 0.000 2.487 177 Y HA 0.357 4.906 4.550 -0.002 0.000 0.337 177 Y C -1.852 173.890 175.900 -0.263 0.000 1.076 177 Y CA -2.803 55.196 58.100 -0.168 0.000 1.115 177 Y CB 0.982 39.411 38.460 -0.052 0.000 1.235 177 Y HN 0.667 nan 8.280 nan 0.000 0.468 178 P HA -0.012 nan 4.420 nan 0.000 0.264 178 P C 0.251 177.553 177.300 0.004 0.000 1.193 178 P CA 0.080 63.167 63.100 -0.021 0.000 0.763 178 P CB 0.880 32.578 31.700 -0.004 0.000 0.810 179 Q N 5.418 125.217 119.800 -0.002 0.000 2.133 179 Q HA -0.188 4.151 4.340 -0.001 0.000 0.208 179 Q C -0.724 175.268 176.000 -0.012 0.000 0.991 179 Q CA 2.643 58.452 55.803 0.009 0.000 0.867 179 Q CB -1.952 26.798 28.738 0.020 0.000 0.911 179 Q HN 0.449 nan 8.270 nan 0.000 0.417 180 P HA -0.206 nan 4.420 nan 0.000 0.215 180 P C 1.099 178.363 177.300 -0.060 0.000 1.163 180 P CA 1.274 64.347 63.100 -0.045 0.000 0.894 180 P CB -0.154 31.509 31.700 -0.063 0.000 0.791 181 L N -1.523 119.658 121.223 -0.071 0.000 1.990 181 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 181 L C 2.521 179.313 176.870 -0.130 0.000 1.072 181 L CA 1.619 56.395 54.840 -0.106 0.000 0.755 181 L CB -1.154 40.842 42.059 -0.106 0.000 0.889 181 L HN -0.021 nan 8.230 nan 0.000 0.432 182 L N -0.823 120.336 121.223 -0.107 0.000 2.127 182 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 182 L C 2.828 179.662 176.870 -0.060 0.000 1.089 182 L CA 1.106 55.891 54.840 -0.092 0.000 0.757 182 L CB -0.608 41.441 42.059 -0.016 0.000 0.899 182 L HN 0.292 nan 8.230 nan 0.000 0.434 183 R N 0.073 120.546 120.500 -0.045 0.000 2.083 183 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 183 R C 2.292 178.565 176.300 -0.044 0.000 1.137 183 R CA 1.591 57.670 56.100 -0.035 0.000 0.951 183 R CB 0.020 30.302 30.300 -0.029 0.000 0.851 183 R HN 0.344 nan 8.270 nan 0.000 0.434 184 E N 0.310 120.475 120.200 -0.058 0.000 2.015 184 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 184 E C 2.001 178.558 176.600 -0.072 0.000 0.991 184 E CA 1.194 57.556 56.400 -0.062 0.000 0.802 184 E CB -0.683 28.976 29.700 -0.069 0.000 0.759 184 E HN 0.388 nan 8.360 nan 0.000 0.447 185 A N 1.925 124.684 122.820 -0.102 0.000 1.915 185 A HA -0.290 4.030 4.320 -0.001 0.000 0.220 185 A C 1.896 179.438 177.584 -0.070 0.000 1.198 185 A CA 2.494 54.465 52.037 -0.110 0.000 0.647 185 A CB -0.860 18.038 19.000 -0.169 0.000 0.825 185 A HN 0.160 nan 8.150 nan 0.000 0.456 186 D N -0.977 119.389 120.400 -0.056 0.000 2.144 186 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 186 D C 2.167 178.451 176.300 -0.026 0.000 0.978 186 D CA 1.594 55.574 54.000 -0.032 0.000 0.833 186 D CB -0.317 40.469 40.800 -0.022 0.000 0.961 186 D HN 0.388 nan 8.370 nan 0.000 0.470 187 L N -0.099 121.106 121.223 -0.031 0.000 2.217 187 L HA 0.128 4.468 4.340 -0.001 0.000 0.211 187 L C 2.353 179.208 176.870 -0.024 0.000 1.107 187 L CA 1.110 55.935 54.840 -0.024 0.000 0.783 187 L CB -1.469 40.575 42.059 -0.025 0.000 0.919 187 L HN 0.125 nan 8.230 nan 0.000 0.442 188 L N -0.132 121.072 121.223 -0.032 0.000 2.093 188 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 188 L C 3.080 179.937 176.870 -0.021 0.000 1.085 188 L CA 1.073 55.895 54.840 -0.031 0.000 0.755 188 L CB -0.555 41.478 42.059 -0.045 0.000 0.904 188 L HN 0.478 nan 8.230 nan 0.000 0.435 189 A N 0.160 122.969 122.820 -0.019 0.000 2.119 189 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 189 A C 2.080 179.662 177.584 -0.003 0.000 1.153 189 A CA 1.161 53.193 52.037 -0.009 0.000 0.692 189 A CB -0.228 18.767 19.000 -0.008 0.000 0.799 189 A HN 0.593 nan 8.150 nan 0.000 0.458 190 Q N -1.582 118.214 119.800 -0.006 0.000 2.339 190 Q HA 0.056 4.396 4.340 -0.001 0.000 0.205 190 Q C 1.368 177.366 176.000 -0.002 0.000 0.925 190 Q CA 0.634 56.436 55.803 -0.003 0.000 0.898 190 Q CB -0.228 28.507 28.738 -0.005 0.000 1.013 190 Q HN 0.350 nan 8.270 nan 0.000 0.504 191 Q N 0.140 119.938 119.800 -0.004 0.000 2.541 191 Q HA 0.137 4.476 4.340 -0.001 0.000 0.215 191 Q C -0.010 175.991 176.000 0.002 0.000 0.977 191 Q CA 0.727 56.528 55.803 -0.002 0.000 0.934 191 Q CB -0.142 28.593 28.738 -0.006 0.000 0.988 191 Q HN 0.508 nan 8.270 nan 0.000 0.521 192 M N -0.612 118.991 119.600 0.005 0.000 2.537 192 M HA 0.190 4.669 4.480 -0.001 0.000 0.324 192 M C 0.252 176.559 176.300 0.013 0.000 1.187 192 M CA -0.551 54.756 55.300 0.013 0.000 0.993 192 M CB 1.828 34.438 32.600 0.017 0.000 1.666 192 M HN -0.206 nan 8.290 nan 0.000 0.461 193 S N 1.530 117.241 115.700 0.019 0.000 2.575 193 S HA 0.058 4.527 4.470 -0.001 0.000 0.295 193 S C 1.238 175.845 174.600 0.012 0.000 1.267 193 S CA 0.364 58.574 58.200 0.017 0.000 1.074 193 S CB 0.517 63.732 63.200 0.024 0.000 0.829 193 S HN 0.764 nan 8.310 nan 0.000 0.497 194 A N 4.568 127.393 122.820 0.007 0.000 2.009 194 A HA -0.228 4.091 4.320 -0.001 0.000 0.222 194 A C 2.031 179.615 177.584 0.001 0.000 1.175 194 A CA 2.255 54.294 52.037 0.003 0.000 0.651 194 A CB -0.887 18.114 19.000 0.002 0.000 0.815 194 A HN 0.876 nan 8.150 nan 0.000 0.459 195 Q N -0.321 119.481 119.800 0.004 0.000 2.368 195 Q HA -0.034 4.305 4.340 -0.001 0.000 0.210 195 Q C 0.422 176.417 176.000 -0.009 0.000 0.982 195 Q CA 1.129 56.931 55.803 -0.000 0.000 0.884 195 Q CB -0.561 28.183 28.738 0.008 0.000 0.933 195 Q HN 0.835 nan 8.270 nan 0.000 0.460 196 I N -1.380 119.187 120.570 -0.005 0.000 2.404 196 I HA 0.488 4.658 4.170 -0.001 0.000 0.293 196 I C -2.245 173.863 176.117 -0.015 0.000 0.992 196 I CA -2.891 58.400 61.300 -0.016 0.000 1.149 196 I CB 1.428 39.424 38.000 -0.007 0.000 1.315 196 I HN -0.194 nan 8.210 nan 0.000 0.446 197 P HA 0.033 nan 4.420 nan 0.000 0.269 197 P C -2.178 175.117 177.300 -0.009 0.000 1.205 197 P CA -0.658 62.428 63.100 -0.023 0.000 0.780 197 P CB -0.085 31.591 31.700 -0.039 0.000 0.858 198 P HA -0.146 nan 4.420 nan 0.000 0.216 198 P C 1.633 178.944 177.300 0.018 0.000 1.157 198 P CA 1.955 65.059 63.100 0.006 0.000 0.880 198 P CB -0.111 31.591 31.700 0.003 0.000 0.791 199 R N -0.797 119.710 120.500 0.012 0.000 2.148 199 R HA -0.083 4.257 4.340 -0.001 0.000 0.227 199 R C 2.396 178.731 176.300 0.058 0.000 1.103 199 R CA 1.082 57.200 56.100 0.029 0.000 0.983 199 R CB -0.389 29.913 30.300 0.002 0.000 0.874 199 R HN 0.421 nan 8.270 nan 0.000 0.451 200 Q N 0.015 119.835 119.800 0.033 0.000 2.096 200 Q HA -0.039 4.300 4.340 -0.001 0.000 0.197 200 Q C 2.058 178.144 176.000 0.142 0.000 0.964 200 Q CA 0.848 56.693 55.803 0.070 0.000 0.838 200 Q CB 0.016 28.745 28.738 -0.014 0.000 0.906 200 Q HN 0.302 nan 8.270 nan 0.000 0.444 201 R N 0.804 121.349 120.500 0.074 0.000 2.081 201 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 201 R C 2.346 178.674 176.300 0.047 0.000 1.131 201 R CA 1.217 57.350 56.100 0.056 0.000 0.960 201 R CB -0.347 29.969 30.300 0.028 0.000 0.856 201 R HN 0.162 nan 8.270 nan 0.000 0.436 202 R N 0.363 120.895 120.500 0.053 0.000 2.094 202 R HA -0.228 4.111 4.340 -0.001 0.000 0.239 202 R C 2.036 178.367 176.300 0.052 0.000 1.137 202 R CA 2.078 58.199 56.100 0.036 0.000 0.943 202 R CB -0.443 29.886 30.300 0.048 0.000 0.850 202 R HN 0.323 nan 8.270 nan 0.000 0.433 203 W N 1.063 122.327 121.300 -0.060 0.000 2.355 203 W HA -0.170 4.493 4.660 0.004 0.000 0.309 203 W C 1.699 178.177 176.519 -0.067 0.000 1.206 203 W CA 1.623 58.931 57.345 -0.061 0.000 1.284 203 W CB -0.456 28.970 29.460 -0.058 0.000 1.145 203 W HN 0.102 nan 8.180 nan 0.000 0.502 204 L N 0.528 121.784 121.223 0.055 0.000 2.043 204 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 204 L C 2.770 179.541 176.870 -0.166 0.000 1.075 204 L CA 1.765 56.536 54.840 -0.113 0.000 0.752 204 L CB -1.607 40.476 42.059 0.041 0.000 0.891 204 L HN 0.219 nan 8.230 nan 0.000 0.432 205 G N -0.134 108.601 108.800 -0.108 0.000 2.440 205 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 205 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 205 G C 1.645 176.436 174.900 -0.181 0.000 1.154 205 G CA 0.798 45.827 45.100 -0.119 0.000 0.767 205 G HN 0.243 nan 8.290 nan 0.000 0.552 206 L N -0.280 120.795 121.223 -0.247 0.000 2.056 206 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 206 L C 3.218 179.898 176.870 -0.317 0.000 1.078 206 L CA 0.839 55.496 54.840 -0.305 0.000 0.749 206 L CB -0.319 41.513 42.059 -0.379 0.000 0.901 206 L HN 0.127 nan 8.230 nan 0.000 0.433 207 Q N -0.515 119.008 119.800 -0.462 0.000 2.096 207 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 207 Q C 2.220 178.074 176.000 -0.242 0.000 0.982 207 Q CA 1.807 57.338 55.803 -0.453 0.000 0.850 207 Q CB -0.385 27.922 28.738 -0.720 0.000 0.901 207 Q HN 0.533 nan 8.270 nan 0.000 0.422 208 M N -0.092 119.391 119.600 -0.195 0.000 2.080 208 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 208 M C 2.101 178.346 176.300 -0.091 0.000 1.068 208 M CA 1.300 56.532 55.300 -0.113 0.000 1.109 208 M CB -0.362 32.183 32.600 -0.091 0.000 1.342 208 M HN 0.135 nan 8.290 nan 0.000 0.405 209 L N -0.617 120.542 121.223 -0.107 0.000 2.353 209 L HA -0.175 4.164 4.340 -0.001 0.000 0.220 209 L C 2.157 178.986 176.870 -0.068 0.000 1.133 209 L CA 0.892 55.680 54.840 -0.087 0.000 0.798 209 L CB -0.680 41.314 42.059 -0.107 0.000 0.922 209 L HN 0.381 nan 8.230 nan 0.000 0.445 210 E N 0.291 120.443 120.200 -0.080 0.000 2.478 210 E HA 0.002 4.352 4.350 -0.001 0.000 0.194 210 E C 1.239 177.826 176.600 -0.021 0.000 1.045 210 E CA 0.481 56.856 56.400 -0.042 0.000 0.868 210 E CB 0.282 29.953 29.700 -0.049 0.000 0.885 210 E HN 0.474 nan 8.360 nan 0.000 0.505 211 G N 2.484 111.266 108.800 -0.030 0.000 2.132 211 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.228 211 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.228 211 G C -0.195 174.705 174.900 -0.000 0.000 1.000 211 G CA 0.260 45.354 45.100 -0.011 0.000 0.693 211 G HN 0.327 nan 8.290 nan 0.000 0.515 212 D N 0.626 121.014 120.400 -0.021 0.000 2.339 212 D HA 0.379 5.018 4.640 -0.001 0.000 0.256 212 D C 1.963 178.282 176.300 0.033 0.000 1.214 212 D CA -0.102 53.902 54.000 0.006 0.000 0.877 212 D CB 0.218 40.983 40.800 -0.059 0.000 1.111 212 D HN 0.442 nan 8.370 nan 0.000 0.478 213 I N 2.742 123.360 120.570 0.079 0.000 2.235 213 I HA -0.100 4.070 4.170 -0.001 0.000 0.241 213 I C 2.344 178.557 176.117 0.160 0.000 1.085 213 I CA 0.140 61.492 61.300 0.087 0.000 1.378 213 I CB -0.772 37.268 38.000 0.066 0.000 1.076 213 I HN 0.398 nan 8.210 nan 0.000 0.415 214 Y N 2.335 122.663 120.300 0.046 0.000 2.133 214 Y HA -0.382 4.166 4.550 -0.003 0.000 0.279 214 Y C 2.709 178.698 175.900 0.148 0.000 1.209 214 Y CA 1.692 59.846 58.100 0.091 0.000 1.152 214 Y CB 0.013 38.551 38.460 0.130 0.000 0.961 214 Y HN 0.218 nan 8.280 nan 0.000 0.512 215 S N -0.200 115.566 115.700 0.110 0.000 2.447 215 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 215 S C 1.675 176.324 174.600 0.083 0.000 1.006 215 S CA 0.899 59.135 58.200 0.061 0.000 0.957 215 S CB -0.289 62.862 63.200 -0.082 0.000 0.773 215 S HN 0.319 nan 8.310 nan 0.000 0.507 216 R N 2.205 122.734 120.500 0.047 0.000 2.120 216 R HA 0.096 4.435 4.340 -0.001 0.000 0.234 216 R C 1.890 178.187 176.300 -0.005 0.000 1.123 216 R CA 1.412 57.523 56.100 0.019 0.000 0.975 216 R CB -0.815 29.498 30.300 0.021 0.000 0.866 216 R HN 0.340 nan 8.270 nan 0.000 0.446 217 A N -1.500 121.294 122.820 -0.044 0.000 2.206 217 A HA -0.028 4.291 4.320 -0.001 0.000 0.211 217 A C 0.955 178.353 177.584 -0.310 0.000 1.158 217 A CA 0.610 52.545 52.037 -0.168 0.000 0.761 217 A CB -0.329 18.555 19.000 -0.193 0.000 0.801 217 A HN 0.390 nan 8.150 nan 0.000 0.473 218 Y N -1.673 118.620 120.300 -0.011 0.000 2.458 218 Y HA 0.387 4.936 4.550 -0.002 0.000 0.256 218 Y C 2.243 178.135 175.900 -0.014 0.000 1.159 218 Y CA 0.131 58.219 58.100 -0.020 0.000 1.261 218 Y CB 0.157 38.583 38.460 -0.057 0.000 1.119 218 Y HN 0.301 nan 8.280 nan 0.000 0.524 219 A N -0.600 122.275 122.820 0.093 0.000 2.063 219 A HA 0.454 4.774 4.320 -0.001 0.000 0.211 219 A C 2.068 179.671 177.584 0.031 0.000 1.177 219 A CA 0.892 52.962 52.037 0.055 0.000 0.759 219 A CB -0.816 18.200 19.000 0.027 0.000 0.857 219 A HN 0.455 nan 8.150 nan 0.000 0.468 220 G N 0.469 109.280 108.800 0.018 0.000 2.629 220 G HA2 -0.510 3.449 3.960 -0.001 0.000 0.313 220 G HA3 -0.510 3.449 3.960 -0.001 0.000 0.313 220 G C 0.887 175.789 174.900 0.003 0.000 1.217 220 G CA 1.039 46.144 45.100 0.007 0.000 0.994 220 G HN 0.451 nan 8.290 nan 0.000 0.549 221 D N 1.174 121.576 120.400 0.004 0.000 2.218 221 D HA -0.018 4.622 4.640 -0.001 0.000 0.194 221 D C 1.917 178.215 176.300 -0.002 0.000 1.007 221 D CA 2.218 56.218 54.000 0.001 0.000 0.879 221 D CB -0.777 40.024 40.800 0.002 0.000 0.918 221 D HN 1.304 nan 8.370 nan 0.000 0.449 222 A N -1.093 121.726 122.820 -0.002 0.000 3.056 222 A HA 0.571 4.890 4.320 -0.001 0.000 0.274 222 A C 0.951 178.530 177.584 -0.008 0.000 1.661 222 A CA 0.522 52.554 52.037 -0.007 0.000 1.363 222 A CB -0.135 18.858 19.000 -0.011 0.000 1.139 222 A HN 0.257 nan 8.150 nan 0.000 0.598 223 A N 0.361 123.176 122.820 -0.008 0.000 1.988 223 A HA 0.408 4.727 4.320 -0.001 0.000 0.201 223 A C 1.585 179.163 177.584 -0.011 0.000 1.410 223 A CA 1.195 53.227 52.037 -0.009 0.000 0.832 223 A CB -0.212 18.784 19.000 -0.007 0.000 0.981 223 A HN 0.658 nan 8.150 nan 0.000 0.492 224 D N 0.068 120.462 120.400 -0.010 0.000 2.328 224 D HA 0.164 4.804 4.640 -0.001 0.000 0.221 224 D C 1.327 177.620 176.300 -0.013 0.000 1.072 224 D CA 0.555 54.549 54.000 -0.010 0.000 0.850 224 D CB -0.151 40.644 40.800 -0.008 0.000 0.922 224 D HN 0.220 nan 8.370 nan 0.000 0.516 225 K N -0.655 119.736 120.400 -0.015 0.000 2.367 225 K HA 0.261 4.581 4.320 -0.001 0.000 0.194 225 K C 2.549 179.135 176.600 -0.023 0.000 1.027 225 K CA 0.776 57.052 56.287 -0.018 0.000 1.075 225 K CB -0.309 32.181 32.500 -0.017 0.000 0.845 225 K HN 0.487 nan 8.250 nan 0.000 0.529 226 L N 1.523 122.732 121.223 -0.024 0.000 2.012 226 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 226 L C 2.446 179.300 176.870 -0.026 0.000 1.073 226 L CA 3.258 58.080 54.840 -0.029 0.000 0.748 226 L CB -2.272 39.770 42.059 -0.029 0.000 0.891 226 L HN 0.452 nan 8.230 nan 0.000 0.431 227 D N -0.626 119.762 120.400 -0.021 0.000 2.123 227 D HA 0.036 4.675 4.640 -0.001 0.000 0.196 227 D C 2.233 178.521 176.300 -0.020 0.000 0.992 227 D CA 3.379 57.368 54.000 -0.018 0.000 0.833 227 D CB -0.671 40.120 40.800 -0.014 0.000 0.954 227 D HN 1.176 nan 8.370 nan 0.000 0.455 228 I N -0.110 120.448 120.570 -0.019 0.000 2.876 228 I HA 0.607 4.776 4.170 -0.001 0.000 0.264 228 I C 2.916 179.018 176.117 -0.024 0.000 1.204 228 I CA 1.639 62.927 61.300 -0.019 0.000 1.485 228 I CB -1.139 36.851 38.000 -0.017 0.000 1.103 228 I HN 0.583 nan 8.210 nan 0.000 0.446 229 A N 0.204 123.007 122.820 -0.028 0.000 1.855 229 A HA -0.038 4.282 4.320 -0.001 0.000 0.215 229 A C 2.190 179.750 177.584 -0.039 0.000 1.191 229 A CA 1.412 53.427 52.037 -0.036 0.000 0.613 229 A CB -0.829 18.146 19.000 -0.042 0.000 0.829 229 A HN 0.630 nan 8.150 nan 0.000 0.442 230 L N -0.395 120.806 121.223 -0.037 0.000 2.556 230 L HA -0.238 4.101 4.340 -0.001 0.000 0.230 230 L C 2.785 179.637 176.870 -0.030 0.000 1.163 230 L CA 0.528 55.347 54.840 -0.035 0.000 0.819 230 L CB -0.591 41.451 42.059 -0.029 0.000 0.939 230 L HN 0.514 nan 8.230 nan 0.000 0.452 231 A N 0.439 123.242 122.820 -0.028 0.000 1.840 231 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 231 A C 2.022 179.590 177.584 -0.027 0.000 1.198 231 A CA 1.682 53.704 52.037 -0.024 0.000 0.608 231 A CB -0.501 18.487 19.000 -0.020 0.000 0.839 231 A HN 0.356 nan 8.150 nan 0.000 0.443 232 N N 0.012 118.694 118.700 -0.030 0.000 2.069 232 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 232 N C 1.787 177.274 175.510 -0.039 0.000 1.031 232 N CA 2.259 55.290 53.050 -0.032 0.000 0.852 232 N CB -0.777 37.690 38.487 -0.033 0.000 1.018 232 N HN 0.427 nan 8.380 nan 0.000 0.423 233 L N -0.176 121.018 121.223 -0.048 0.000 2.109 233 L HA 0.145 4.484 4.340 -0.001 0.000 0.207 233 L C 2.727 179.560 176.870 -0.061 0.000 1.086 233 L CA 2.360 57.162 54.840 -0.064 0.000 0.760 233 L CB -2.019 39.992 42.059 -0.079 0.000 0.910 233 L HN 0.413 nan 8.230 nan 0.000 0.437 234 S N 0.449 116.121 115.700 -0.046 0.000 2.372 234 S HA -0.268 4.202 4.470 -0.001 0.000 0.227 234 S C 2.039 176.620 174.600 -0.032 0.000 1.044 234 S CA 3.340 61.518 58.200 -0.036 0.000 1.050 234 S CB -1.508 61.677 63.200 -0.026 0.000 0.901 234 S HN 0.939 nan 8.310 nan 0.000 0.447 235 D N 0.350 120.733 120.400 -0.029 0.000 2.157 235 D HA 0.025 4.664 4.640 -0.001 0.000 0.197 235 D C 2.243 178.526 176.300 -0.028 0.000 0.995 235 D CA 3.485 57.471 54.000 -0.024 0.000 0.860 235 D CB -1.574 39.213 40.800 -0.021 0.000 1.016 235 D HN 0.794 nan 8.370 nan 0.000 0.452 236 E N -0.226 119.953 120.200 -0.034 0.000 2.233 236 E HA 0.191 4.540 4.350 -0.001 0.000 0.199 236 E C 1.380 177.948 176.600 -0.052 0.000 1.004 236 E CA 1.777 58.153 56.400 -0.039 0.000 0.819 236 E CB -1.017 28.660 29.700 -0.039 0.000 0.738 236 E HN 1.161 nan 8.360 nan 0.000 0.478 237 I N -5.434 115.095 120.570 -0.070 0.000 3.464 237 I HA 0.712 4.881 4.170 -0.001 0.000 0.317 237 I C -1.022 175.049 176.117 -0.076 0.000 1.229 237 I CA -0.495 60.744 61.300 -0.101 0.000 0.926 237 I CB 2.346 40.223 38.000 -0.206 0.000 1.341 237 I HN 0.172 nan 8.210 nan 0.000 0.479 238 D N -1.262 119.101 120.400 -0.061 0.000 4.378 238 D HA 0.196 4.835 4.640 -0.001 0.000 0.318 238 D C -0.890 175.411 176.300 0.001 0.000 1.651 238 D CA 0.059 53.980 54.000 -0.131 0.000 0.976 238 D CB 0.047 40.777 40.800 -0.117 0.000 1.451 238 D HN 0.713 nan 8.370 nan 0.000 0.665 239 D N 0.318 120.770 120.400 0.087 0.000 2.737 239 D HA -0.080 4.559 4.640 -0.001 0.000 0.243 239 D C -1.718 174.717 176.300 0.226 0.000 1.109 239 D CA 0.768 54.886 54.000 0.196 0.000 0.702 239 D CB -0.642 40.352 40.800 0.322 0.000 1.068 239 D HN 0.261 nan 8.370 nan 0.000 0.432 240 P HA -0.198 nan 4.420 nan 0.000 0.214 240 P C 1.384 178.738 177.300 0.090 0.000 1.163 240 P CA 2.160 65.271 63.100 0.018 0.000 0.889 240 P CB 0.046 31.705 31.700 -0.068 0.000 0.790 241 A N -0.494 122.366 122.820 0.067 0.000 2.019 241 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 241 A C 2.689 180.329 177.584 0.093 0.000 1.164 241 A CA 2.202 54.276 52.037 0.061 0.000 0.644 241 A CB -1.879 17.142 19.000 0.036 0.000 0.805 241 A HN 0.206 nan 8.150 nan 0.000 0.449 242 L N -1.047 120.246 121.223 0.117 0.000 1.955 242 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 242 L C 2.553 179.470 176.870 0.078 0.000 1.072 242 L CA 3.130 58.023 54.840 0.089 0.000 0.755 242 L CB -2.405 39.703 42.059 0.082 0.000 0.888 242 L HN 0.652 nan 8.230 nan 0.000 0.432 243 H N -0.773 118.324 119.070 0.044 0.000 2.431 243 H HA -0.147 4.406 4.556 -0.005 0.000 0.297 243 H C 2.093 177.487 175.328 0.111 0.000 1.115 243 H CA 2.190 58.276 56.048 0.063 0.000 1.277 243 H CB -0.306 29.486 29.762 0.049 0.000 1.372 243 H HN 0.650 nan 8.280 nan 0.000 0.516 244 I N -0.430 120.285 120.570 0.242 0.000 2.206 244 I HA -0.176 3.993 4.170 -0.001 0.000 0.239 244 I C 2.578 178.832 176.117 0.229 0.000 1.078 244 I CA 0.824 62.285 61.300 0.270 0.000 1.367 244 I CB -0.321 37.778 38.000 0.164 0.000 1.078 244 I HN 0.318 nan 8.210 nan 0.000 0.413 245 A N 0.357 123.281 122.820 0.173 0.000 1.892 245 A HA -0.361 3.958 4.320 -0.001 0.000 0.218 245 A C 1.951 179.644 177.584 0.182 0.000 1.188 245 A CA 2.654 54.799 52.037 0.180 0.000 0.631 245 A CB -0.993 18.079 19.000 0.120 0.000 0.822 245 A HN 0.508 nan 8.150 nan 0.000 0.447 246 D N -0.580 119.895 120.400 0.124 0.000 2.104 246 D HA -0.071 4.569 4.640 -0.001 0.000 0.194 246 D C 2.105 178.496 176.300 0.152 0.000 0.994 246 D CA 1.909 55.982 54.000 0.121 0.000 0.830 246 D CB -0.270 40.545 40.800 0.026 0.000 0.959 246 D HN 0.371 nan 8.370 nan 0.000 0.452 247 A N 0.330 123.214 122.820 0.106 0.000 1.892 247 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 247 A C 2.259 179.853 177.584 0.017 0.000 1.188 247 A CA 1.872 53.921 52.037 0.020 0.000 0.631 247 A CB -0.636 18.306 19.000 -0.097 0.000 0.822 247 A HN 0.260 nan 8.150 nan 0.000 0.447 248 R N -2.354 118.204 120.500 0.096 0.000 2.115 248 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 248 R C 2.120 178.519 176.300 0.166 0.000 1.111 248 R CA 1.539 57.707 56.100 0.114 0.000 0.976 248 R CB -0.465 29.934 30.300 0.166 0.000 0.870 248 R HN 0.743 nan 8.270 nan 0.000 0.445 249 Y N 1.366 121.726 120.300 0.100 0.000 2.314 249 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 249 Y C 2.050 177.982 175.900 0.053 0.000 1.129 249 Y CA 1.183 59.339 58.100 0.094 0.000 1.201 249 Y CB 0.166 38.669 38.460 0.072 0.000 0.999 249 Y HN -0.082 nan 8.280 nan 0.000 0.541 250 Q N -0.236 119.575 119.800 0.019 0.000 2.119 250 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 250 Q C 2.204 178.127 176.000 -0.129 0.000 0.972 250 Q CA 1.950 57.706 55.803 -0.078 0.000 0.847 250 Q CB -0.847 27.908 28.738 0.029 0.000 0.903 250 Q HN 0.478 nan 8.270 nan 0.000 0.433 251 T N 1.645 116.150 114.554 -0.082 0.000 2.737 251 T HA -0.047 4.302 4.350 -0.001 0.000 0.265 251 T C 1.849 176.494 174.700 -0.092 0.000 1.038 251 T CA 0.838 62.893 62.100 -0.074 0.000 1.144 251 T CB -0.015 68.818 68.868 -0.058 0.000 0.866 251 T HN 0.130 nan 8.240 nan 0.000 0.434 252 I N 1.723 122.230 120.570 -0.105 0.000 2.252 252 I HA -0.048 4.121 4.170 -0.001 0.000 0.245 252 I C 2.979 178.991 176.117 -0.174 0.000 1.102 252 I CA 1.061 62.301 61.300 -0.100 0.000 1.385 252 I CB -1.587 36.387 38.000 -0.044 0.000 1.064 252 I HN 0.182 nan 8.210 nan 0.000 0.414 253 A N 1.040 123.653 122.820 -0.346 0.000 1.933 253 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 253 A C 2.528 180.011 177.584 -0.168 0.000 1.175 253 A CA 1.938 53.771 52.037 -0.340 0.000 0.628 253 A CB -0.596 18.048 19.000 -0.593 0.000 0.814 253 A HN 0.429 nan 8.150 nan 0.000 0.444 254 A N -0.620 122.118 122.820 -0.137 0.000 1.970 254 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 254 A C 1.857 179.405 177.584 -0.061 0.000 1.170 254 A CA 1.304 53.292 52.037 -0.081 0.000 0.645 254 A CB -0.414 18.545 19.000 -0.067 0.000 0.816 254 A HN 0.363 nan 8.150 nan 0.000 0.447 255 I N -0.089 120.444 120.570 -0.062 0.000 2.179 255 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 255 I C 2.524 178.618 176.117 -0.038 0.000 1.088 255 I CA 0.516 61.790 61.300 -0.043 0.000 1.357 255 I CB -1.233 36.745 38.000 -0.038 0.000 1.051 255 I HN 0.364 nan 8.210 nan 0.000 0.409 256 C N 0.391 119.664 119.300 -0.045 0.000 2.425 256 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 256 C C 2.364 177.337 174.990 -0.028 0.000 1.280 256 C CA 0.770 59.768 59.018 -0.033 0.000 1.744 256 C CB -0.972 26.747 27.740 -0.035 0.000 1.989 256 C HN 0.504 nan 8.230 nan 0.000 0.491 257 D N 0.508 120.886 120.400 -0.036 0.000 2.312 257 D HA -0.010 4.629 4.640 -0.001 0.000 0.211 257 D C 2.051 178.338 176.300 -0.021 0.000 0.964 257 D CA 1.192 55.177 54.000 -0.026 0.000 0.877 257 D CB -0.127 40.656 40.800 -0.029 0.000 0.924 257 D HN 0.557 nan 8.370 nan 0.000 0.515 258 A N 0.365 123.170 122.820 -0.024 0.000 2.095 258 A HA 0.035 4.354 4.320 -0.001 0.000 0.212 258 A C 2.046 179.620 177.584 -0.016 0.000 1.162 258 A CA 0.704 52.729 52.037 -0.020 0.000 0.753 258 A CB 0.205 19.191 19.000 -0.023 0.000 0.840 258 A HN 0.200 nan 8.150 nan 0.000 0.468 259 V N -2.709 117.195 119.914 -0.016 0.000 3.502 259 V HA 0.332 4.451 4.120 -0.001 0.000 0.288 259 V C 0.447 176.535 176.094 -0.009 0.000 1.461 259 V CA 0.840 63.132 62.300 -0.013 0.000 1.029 259 V CB -0.411 31.403 31.823 -0.014 0.000 0.843 259 V HN 0.546 nan 8.190 nan 0.000 0.438 260 S N 0.000 115.695 115.700 -0.009 0.000 2.498 260 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 260 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 260 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517