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 3irs_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.816 176.870 -0.090 0.000 1.165 1 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 K N 4.035 124.304 120.400 -0.218 0.000 2.350 2 K HA 0.605 4.924 4.320 -0.001 0.000 0.279 2 K C -1.006 175.493 176.600 -0.169 0.000 1.027 2 K CA -0.137 55.975 56.287 -0.293 0.000 0.969 2 K CB 0.859 33.036 32.500 -0.538 0.000 0.954 2 K HN 0.499 nan 8.250 nan 0.000 0.474 3 I N 5.424 125.923 120.570 -0.118 0.000 2.498 3 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 3 I C -0.509 175.601 176.117 -0.012 0.000 1.032 3 I CA -0.866 60.370 61.300 -0.106 0.000 1.073 3 I CB 1.902 39.732 38.000 -0.284 0.000 1.251 3 I HN 0.509 nan 8.210 nan 0.000 0.426 4 I N 4.722 125.343 120.570 0.084 0.000 2.355 4 I HA 0.197 4.366 4.170 -0.001 0.000 0.288 4 I C -0.392 175.891 176.117 0.277 0.000 0.999 4 I CA -0.418 60.981 61.300 0.165 0.000 1.163 4 I CB 1.305 39.421 38.000 0.194 0.000 1.316 4 I HN 0.488 nan 8.210 nan 0.000 0.454 5 D N 5.857 126.410 120.400 0.255 0.000 2.352 5 D HA 0.042 4.682 4.640 -0.001 0.000 0.245 5 D C 0.516 176.921 176.300 0.176 0.000 1.224 5 D CA 0.014 54.187 54.000 0.288 0.000 0.879 5 D CB 0.594 41.498 40.800 0.174 0.000 1.057 5 D HN 0.341 nan 8.370 nan 0.000 0.491 6 F N 3.368 123.344 119.950 0.044 0.000 2.771 6 F HA 0.071 4.597 4.527 -0.000 0.000 0.299 6 F C 1.168 176.940 175.800 -0.047 0.000 1.177 6 F CA 0.465 58.462 58.000 -0.004 0.000 1.450 6 F CB 0.241 39.230 39.000 -0.019 0.000 1.114 6 F HN 0.249 nan 8.300 nan 0.000 0.587 7 R N 1.232 121.727 120.500 -0.007 0.000 2.985 7 R HA 0.331 4.670 4.340 -0.001 0.000 0.259 7 R C -2.110 174.148 176.300 -0.070 0.000 1.815 7 R CA -0.299 55.763 56.100 -0.064 0.000 1.278 7 R CB 0.406 30.658 30.300 -0.080 0.000 1.403 7 R HN 0.184 nan 8.270 nan 0.000 0.534 8 L N 3.889 125.079 121.223 -0.055 0.000 2.446 8 L HA 0.597 4.937 4.340 -0.001 0.000 0.268 8 L C -1.308 175.487 176.870 -0.125 0.000 0.975 8 L CA -0.833 54.008 54.840 0.002 0.000 0.848 8 L CB 1.313 43.395 42.059 0.038 0.000 1.225 8 L HN 0.433 nan 8.230 nan 0.000 0.410 9 R N 5.848 126.273 120.500 -0.125 0.000 2.247 9 R HA 0.448 4.788 4.340 -0.001 0.000 0.329 9 R C -2.503 173.645 176.300 -0.253 0.000 1.014 9 R CA -1.896 53.928 56.100 -0.461 0.000 0.907 9 R CB 0.840 30.975 30.300 -0.275 0.000 1.146 9 R HN 0.327 nan 8.270 nan 0.000 0.499 10 P HA 0.137 nan 4.420 nan 0.000 0.274 10 P C -2.448 174.721 177.300 -0.219 0.000 1.231 10 P CA -1.751 61.201 63.100 -0.246 0.000 0.790 10 P CB 0.640 32.026 31.700 -0.524 0.000 0.951 11 P HA 0.229 nan 4.420 nan 0.000 0.237 11 P C -0.678 176.436 177.300 -0.311 0.000 1.788 11 P CA 0.243 62.926 63.100 -0.695 0.000 1.061 11 P CB -0.434 30.850 31.700 -0.693 0.000 1.967 12 A N 3.812 126.545 122.820 -0.144 0.000 2.435 12 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 12 A C 0.345 177.974 177.584 0.075 0.000 1.147 12 A CA -0.991 51.051 52.037 0.009 0.000 0.775 12 A CB 1.081 20.130 19.000 0.081 0.000 1.340 12 A HN 0.379 nan 8.150 nan 0.000 0.427 13 M N 1.113 120.749 119.600 0.061 0.000 2.286 13 M HA 0.352 4.832 4.480 -0.001 0.000 0.365 13 M C 0.754 177.060 176.300 0.009 0.000 1.443 13 M CA 2.090 57.406 55.300 0.027 0.000 0.951 13 M CB -0.897 31.711 32.600 0.014 0.000 1.961 13 M HN 2.361 nan 8.290 nan 0.000 0.468 14 G N 4.436 113.217 108.800 -0.032 0.000 3.079 14 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.214 14 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.214 14 G C 0.443 175.275 174.900 -0.114 0.000 1.335 14 G CA 0.451 45.480 45.100 -0.117 0.000 0.822 14 G HN 0.672 nan 8.290 nan 0.000 0.545 15 F N 1.648 121.588 119.950 -0.016 0.000 2.202 15 F HA 0.140 4.666 4.527 -0.001 0.000 0.301 15 F C 2.769 178.636 175.800 0.112 0.000 1.082 15 F CA 1.714 59.739 58.000 0.042 0.000 1.313 15 F CB -0.412 38.614 39.000 0.043 0.000 1.024 15 F HN 0.250 nan 8.300 nan 0.000 0.495 16 L N -0.250 121.065 121.223 0.153 0.000 2.353 16 L HA -0.207 4.133 4.340 -0.001 0.000 0.220 16 L C 1.694 178.624 176.870 0.099 0.000 1.133 16 L CA 0.784 55.663 54.840 0.065 0.000 0.798 16 L CB -0.579 41.442 42.059 -0.063 0.000 0.922 16 L HN 0.187 nan 8.230 nan 0.000 0.445 17 N N 0.025 118.763 118.700 0.065 0.000 2.422 17 N HA 0.101 4.840 4.740 -0.001 0.000 0.181 17 N C 0.740 176.274 175.510 0.041 0.000 1.080 17 N CA 0.343 53.413 53.050 0.033 0.000 0.893 17 N CB 0.283 38.764 38.487 -0.010 0.000 0.973 17 N HN 0.212 nan 8.380 nan 0.000 0.456 18 A N 0.810 123.677 122.820 0.078 0.000 2.332 18 A HA 0.214 4.534 4.320 -0.001 0.000 0.258 18 A C 1.438 179.048 177.584 0.042 0.000 1.087 18 A CA -0.384 51.687 52.037 0.056 0.000 0.802 18 A CB 0.747 19.794 19.000 0.079 0.000 1.042 18 A HN 0.151 nan 8.150 nan 0.000 0.489 19 R N 0.474 120.975 120.500 0.001 0.000 2.193 19 R HA -0.138 4.201 4.340 -0.001 0.000 0.229 19 R C 1.577 177.831 176.300 -0.077 0.000 1.110 19 R CA 1.856 57.942 56.100 -0.023 0.000 0.988 19 R CB -0.736 29.548 30.300 -0.027 0.000 0.871 19 R HN 0.860 nan 8.270 nan 0.000 0.458 20 I N -2.584 117.902 120.570 -0.140 0.000 2.454 20 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 20 I C 0.980 176.805 176.117 -0.487 0.000 1.156 20 I CA 1.377 62.474 61.300 -0.338 0.000 1.433 20 I CB -0.262 37.466 38.000 -0.453 0.000 1.082 20 I HN 0.048 nan 8.210 nan 0.000 0.432 21 Y N 1.142 121.409 120.300 -0.055 0.000 2.581 21 Y HA 0.067 4.617 4.550 -0.001 0.000 0.271 21 Y C 2.851 178.732 175.900 -0.032 0.000 1.100 21 Y CA 0.846 58.915 58.100 -0.051 0.000 1.281 21 Y CB -0.383 38.055 38.460 -0.036 0.000 1.237 21 Y HN 0.213 nan 8.280 nan 0.000 0.514 22 T N -1.677 112.943 114.554 0.111 0.000 3.055 22 T HA 0.035 4.385 4.350 -0.001 0.000 0.265 22 T C 0.969 175.687 174.700 0.031 0.000 1.111 22 T CA 0.565 62.703 62.100 0.062 0.000 1.118 22 T CB -0.014 68.879 68.868 0.042 0.000 0.909 22 T HN -0.123 nan 8.240 nan 0.000 0.501 23 R N 1.725 122.230 120.500 0.009 0.000 2.868 23 R HA 0.299 4.639 4.340 -0.001 0.000 0.289 23 R C -2.165 174.125 176.300 -0.016 0.000 1.443 23 R CA -2.474 53.624 56.100 -0.003 0.000 1.651 23 R CB 0.651 30.945 30.300 -0.010 0.000 1.242 23 R HN 0.331 nan 8.270 nan 0.000 0.621 24 P HA -0.176 nan 4.420 nan 0.000 0.222 24 P C 0.605 177.902 177.300 -0.006 0.000 1.147 24 P CA 1.118 64.212 63.100 -0.010 0.000 0.790 24 P CB 0.340 32.052 31.700 0.020 0.000 0.780 25 D N 0.774 121.176 120.400 0.004 0.000 2.084 25 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 25 D C 2.117 178.427 176.300 0.017 0.000 0.990 25 D CA 1.009 55.016 54.000 0.011 0.000 0.826 25 D CB -1.009 39.798 40.800 0.013 0.000 0.971 25 D HN 0.208 nan 8.370 nan 0.000 0.453 26 I N 0.760 121.338 120.570 0.013 0.000 2.179 26 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 26 I C 3.070 179.209 176.117 0.037 0.000 1.088 26 I CA 0.901 62.216 61.300 0.025 0.000 1.357 26 I CB -0.393 37.612 38.000 0.009 0.000 1.051 26 I HN -0.029 nan 8.210 nan 0.000 0.409 27 R N 1.254 121.749 120.500 -0.009 0.000 2.080 27 R HA -0.200 4.140 4.340 -0.001 0.000 0.236 27 R C 2.119 178.451 176.300 0.053 0.000 1.137 27 R CA 2.070 58.155 56.100 -0.025 0.000 0.943 27 R CB -0.227 29.997 30.300 -0.125 0.000 0.846 27 R HN 0.378 nan 8.270 nan 0.000 0.431 28 N N 0.572 119.288 118.700 0.027 0.000 2.223 28 N HA -0.148 4.592 4.740 -0.001 0.000 0.185 28 N C 1.794 177.337 175.510 0.055 0.000 1.016 28 N CA 1.121 54.194 53.050 0.039 0.000 0.863 28 N CB -0.287 38.212 38.487 0.020 0.000 0.983 28 N HN 0.259 nan 8.380 nan 0.000 0.429 29 R N -0.235 120.301 120.500 0.060 0.000 2.096 29 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 29 R C 2.021 178.363 176.300 0.069 0.000 1.127 29 R CA 0.953 57.085 56.100 0.054 0.000 0.968 29 R CB -0.365 29.967 30.300 0.053 0.000 0.861 29 R HN 0.235 nan 8.270 nan 0.000 0.440 30 F N 1.023 120.962 119.950 -0.018 0.000 2.113 30 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 30 F C 2.028 177.818 175.800 -0.017 0.000 1.103 30 F CA 1.768 59.758 58.000 -0.018 0.000 1.248 30 F CB -0.491 38.485 39.000 -0.041 0.000 0.999 30 F HN -0.115 nan 8.300 nan 0.000 0.475 31 T N 1.196 115.857 114.554 0.178 0.000 2.665 31 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 31 T C 2.023 176.697 174.700 -0.043 0.000 1.035 31 T CA 1.952 64.110 62.100 0.096 0.000 1.151 31 T CB -0.385 68.563 68.868 0.133 0.000 0.862 31 T HN 0.295 nan 8.240 nan 0.000 0.438 32 R N 0.644 121.122 120.500 -0.037 0.000 2.092 32 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 32 R C 2.687 178.914 176.300 -0.122 0.000 1.119 32 R CA 1.273 57.338 56.100 -0.059 0.000 0.970 32 R CB -0.281 30.003 30.300 -0.027 0.000 0.864 32 R HN 0.508 nan 8.270 nan 0.000 0.440 33 Q N 0.756 120.453 119.800 -0.172 0.000 2.119 33 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 33 Q C 2.033 177.876 176.000 -0.261 0.000 0.972 33 Q CA 1.085 56.772 55.803 -0.194 0.000 0.847 33 Q CB 0.006 28.632 28.738 -0.187 0.000 0.903 33 Q HN 0.168 nan 8.270 nan 0.000 0.433 34 L N -0.681 120.288 121.223 -0.424 0.000 2.083 34 L HA -0.001 4.339 4.340 -0.001 0.000 0.209 34 L C 1.246 177.987 176.870 -0.215 0.000 1.083 34 L CA 2.365 56.992 54.840 -0.355 0.000 0.752 34 L CB -0.106 41.672 42.059 -0.469 0.000 0.899 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 G N -3.590 105.058 108.800 -0.254 0.000 2.173 35 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.142 35 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.142 35 G C 0.000 174.609 174.900 -0.485 0.000 1.019 35 G CA -0.240 44.680 45.100 -0.300 0.000 0.699 35 G HN 0.141 nan 8.290 nan 0.000 0.495 36 F N 0.793 120.635 119.950 -0.180 0.000 2.541 36 F HA 0.744 5.271 4.527 -0.001 0.000 0.331 36 F C 0.529 176.276 175.800 -0.087 0.000 1.057 36 F CA -1.120 56.782 58.000 -0.163 0.000 0.975 36 F CB 1.170 40.052 39.000 -0.196 0.000 1.246 36 F HN -0.179 nan 8.300 nan 0.000 0.484 37 E N 1.561 121.869 120.200 0.180 0.000 2.266 37 E HA 0.314 4.663 4.350 -0.001 0.000 0.277 37 E C -2.430 174.222 176.600 0.087 0.000 1.018 37 E CA -2.027 54.431 56.400 0.097 0.000 0.840 37 E CB 1.111 30.855 29.700 0.073 0.000 1.082 37 E HN 0.144 nan 8.360 nan 0.000 0.395 38 P HA -0.033 nan 4.420 nan 0.000 0.265 38 P C -0.882 176.443 177.300 0.042 0.000 1.187 38 P CA 0.191 63.311 63.100 0.033 0.000 0.766 38 P CB 0.456 32.170 31.700 0.024 0.000 0.820 39 A N 5.978 128.827 122.820 0.049 0.000 2.488 39 A HA 0.217 4.537 4.320 -0.001 0.000 0.249 39 A C -1.261 176.373 177.584 0.085 0.000 1.083 39 A CA -0.748 51.345 52.037 0.093 0.000 0.768 39 A CB -0.695 18.434 19.000 0.216 0.000 1.017 39 A HN 0.433 nan 8.150 nan 0.000 0.496 40 P HA -0.182 nan 4.420 nan 0.000 0.216 40 P C 1.856 179.196 177.300 0.067 0.000 1.153 40 P CA 1.852 64.985 63.100 0.055 0.000 0.858 40 P CB 0.176 31.901 31.700 0.042 0.000 0.789 41 S N -1.094 114.659 115.700 0.088 0.000 2.399 41 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 41 S C 1.877 176.564 174.600 0.144 0.000 1.022 41 S CA 1.369 59.627 58.200 0.097 0.000 0.983 41 S CB -0.902 62.350 63.200 0.087 0.000 0.803 41 S HN 0.076 nan 8.310 nan 0.000 0.480 42 A N 1.389 124.316 122.820 0.177 0.000 1.854 42 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 42 A C 2.167 179.821 177.584 0.118 0.000 1.192 42 A CA 1.340 53.459 52.037 0.137 0.000 0.611 42 A CB -0.793 18.174 19.000 -0.056 0.000 0.832 42 A HN 0.485 nan 8.150 nan 0.000 0.442 43 E N 0.229 120.471 120.200 0.069 0.000 2.118 43 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 43 E C 1.644 178.271 176.600 0.045 0.000 0.992 43 E CA 1.482 57.913 56.400 0.051 0.000 0.804 43 E CB -0.236 29.487 29.700 0.038 0.000 0.741 43 E HN 0.778 nan 8.360 nan 0.000 0.458 44 E N -0.013 120.210 120.200 0.039 0.000 2.474 44 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 44 E C -0.256 176.344 176.600 -0.000 0.000 1.041 44 E CA -0.104 56.308 56.400 0.020 0.000 0.874 44 E CB 0.180 29.891 29.700 0.019 0.000 0.914 44 E HN 0.101 nan 8.360 nan 0.000 0.498 45 K N 0.987 121.383 120.400 -0.008 0.000 3.148 45 K HA -0.166 4.154 4.320 -0.001 0.000 0.267 45 K C -0.459 176.087 176.600 -0.089 0.000 0.996 45 K CA 0.485 56.715 56.287 -0.094 0.000 0.737 45 K CB -1.729 30.691 32.500 -0.134 0.000 1.308 45 K HN 0.018 nan 8.250 nan 0.000 0.470 46 S N 0.768 116.439 115.700 -0.048 0.000 2.438 46 S HA 0.356 4.825 4.470 -0.001 0.000 0.316 46 S C 0.915 175.467 174.600 -0.080 0.000 1.084 46 S CA -0.945 57.231 58.200 -0.040 0.000 1.107 46 S CB 1.128 64.322 63.200 -0.010 0.000 0.981 46 S HN 0.302 nan 8.310 nan 0.000 0.466 47 L N 4.837 126.005 121.223 -0.092 0.000 2.131 47 L HA 0.046 4.386 4.340 -0.001 0.000 0.210 47 L C 2.488 179.254 176.870 -0.173 0.000 1.092 47 L CA 1.746 56.462 54.840 -0.207 0.000 0.759 47 L CB -0.718 41.313 42.059 -0.047 0.000 0.903 47 L HN 0.740 nan 8.230 nan 0.000 0.435 48 E N -0.528 119.691 120.200 0.031 0.000 2.023 48 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 48 E C 2.323 178.956 176.600 0.054 0.000 1.003 48 E CA 1.338 57.806 56.400 0.114 0.000 0.809 48 E CB -0.400 29.352 29.700 0.087 0.000 0.755 48 E HN 0.430 nan 8.360 nan 0.000 0.449 49 L N 0.542 121.766 121.223 0.001 0.000 2.079 49 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 49 L C 2.739 179.570 176.870 -0.064 0.000 1.081 49 L CA 0.854 55.687 54.840 -0.012 0.000 0.752 49 L CB -0.256 41.802 42.059 -0.001 0.000 0.896 49 L HN 0.244 nan 8.230 nan 0.000 0.433 50 M N -1.014 118.488 119.600 -0.162 0.000 2.108 50 M HA -0.270 4.210 4.480 -0.001 0.000 0.261 50 M C 2.152 178.256 176.300 -0.326 0.000 1.066 50 M CA 1.997 57.111 55.300 -0.312 0.000 1.107 50 M CB -0.121 32.207 32.600 -0.453 0.000 1.356 50 M HN 0.094 nan 8.290 nan 0.000 0.406 51 F N 0.797 120.666 119.950 -0.135 0.000 2.234 51 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 51 F C 2.327 178.053 175.800 -0.124 0.000 1.087 51 F CA 1.287 59.189 58.000 -0.163 0.000 1.340 51 F CB -0.765 38.131 39.000 -0.173 0.000 1.031 51 F HN 0.259 nan 8.300 nan 0.000 0.500 52 E N 0.151 120.393 120.200 0.070 0.000 2.028 52 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 52 E C 2.111 178.706 176.600 -0.009 0.000 0.988 52 E CA 1.355 57.770 56.400 0.026 0.000 0.799 52 E CB -0.221 29.492 29.700 0.021 0.000 0.755 52 E HN 0.494 nan 8.360 nan 0.000 0.447 53 E N 0.422 120.598 120.200 -0.040 0.000 2.085 53 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 53 E C 2.133 178.686 176.600 -0.077 0.000 0.994 53 E CA 1.208 57.571 56.400 -0.062 0.000 0.801 53 E CB -0.100 29.542 29.700 -0.097 0.000 0.743 53 E HN 0.252 nan 8.360 nan 0.000 0.453 54 M N 0.362 119.898 119.600 -0.107 0.000 2.065 54 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 54 M C 2.553 178.823 176.300 -0.050 0.000 1.069 54 M CA 1.697 56.941 55.300 -0.094 0.000 1.110 54 M CB -0.315 32.226 32.600 -0.098 0.000 1.328 54 M HN 0.153 nan 8.290 nan 0.000 0.405 55 A N 0.238 123.040 122.820 -0.029 0.000 1.902 55 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 55 A C 2.344 179.913 177.584 -0.024 0.000 1.181 55 A CA 2.000 54.019 52.037 -0.029 0.000 0.623 55 A CB -1.069 17.919 19.000 -0.021 0.000 0.818 55 A HN 0.536 nan 8.150 nan 0.000 0.443 56 A N -0.314 122.497 122.820 -0.016 0.000 1.940 56 A HA 0.134 4.454 4.320 -0.001 0.000 0.219 56 A C 2.359 179.942 177.584 -0.002 0.000 1.176 56 A CA 2.105 54.139 52.037 -0.006 0.000 0.631 56 A CB -0.813 18.187 19.000 0.001 0.000 0.814 56 A HN 1.139 nan 8.150 nan 0.000 0.446 57 A N -2.236 120.581 122.820 -0.006 0.000 2.169 57 A HA 0.410 4.730 4.320 -0.001 0.000 0.212 57 A C 1.820 179.394 177.584 -0.016 0.000 1.153 57 A CA 1.238 53.280 52.037 0.008 0.000 0.756 57 A CB -0.767 18.248 19.000 0.025 0.000 0.813 57 A HN 1.932 nan 8.150 nan 0.000 0.471 58 G N -0.836 107.944 108.800 -0.033 0.000 2.141 58 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.242 58 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.242 58 G C 0.068 174.924 174.900 -0.074 0.000 0.982 58 G CA 0.141 45.209 45.100 -0.054 0.000 0.662 58 G HN 0.469 nan 8.290 nan 0.000 0.527 59 I N 1.156 121.689 120.570 -0.062 0.000 2.347 59 I HA 0.194 4.364 4.170 -0.001 0.000 0.294 59 I C 1.446 177.523 176.117 -0.067 0.000 1.090 59 I CA -0.166 61.099 61.300 -0.059 0.000 1.314 59 I CB 0.757 38.739 38.000 -0.030 0.000 1.423 59 I HN 0.211 nan 8.210 nan 0.000 0.503 60 E N 4.525 124.683 120.200 -0.069 0.000 2.122 60 E HA -0.019 4.330 4.350 -0.001 0.000 0.190 60 E C 0.043 176.586 176.600 -0.094 0.000 0.977 60 E CA 0.802 57.152 56.400 -0.082 0.000 0.820 60 E CB 0.325 29.977 29.700 -0.080 0.000 0.770 60 E HN 0.639 nan 8.360 nan 0.000 0.462 61 Q N -0.818 118.958 119.800 -0.040 0.000 2.389 61 Q HA 0.548 4.887 4.340 -0.001 0.000 0.277 61 Q C -0.812 175.225 176.000 0.061 0.000 1.082 61 Q CA -0.714 55.076 55.803 -0.022 0.000 0.810 61 Q CB 2.438 31.249 28.738 0.122 0.000 1.374 61 Q HN 0.082 nan 8.270 nan 0.000 0.422 62 G N 0.245 109.100 108.800 0.093 0.000 2.482 62 G HA2 0.552 4.512 3.960 -0.001 0.000 0.317 62 G HA3 0.552 4.512 3.960 -0.001 0.000 0.317 62 G C -1.040 174.037 174.900 0.296 0.000 1.241 62 G CA -0.455 44.780 45.100 0.225 0.000 0.967 62 G HN 0.331 nan 8.290 nan 0.000 0.482 63 V N 1.349 121.316 119.914 0.088 0.000 2.334 63 V HA 0.162 4.282 4.120 -0.001 0.000 0.267 63 V C 0.576 176.625 176.094 -0.076 0.000 1.040 63 V CA -0.916 61.343 62.300 -0.067 0.000 0.866 63 V CB 0.654 32.161 31.823 -0.527 0.000 1.019 63 V HN 0.945 nan 8.190 nan 0.000 0.468 64 C N 4.538 123.815 119.300 -0.039 0.000 2.210 64 C HA 0.516 4.975 4.460 -0.001 0.000 0.377 64 C C 0.432 175.465 174.990 0.072 0.000 1.037 64 C CA -1.260 57.672 59.018 -0.142 0.000 1.405 64 C CB -1.509 26.015 27.740 -0.362 0.000 1.802 64 C HN 0.510 nan 8.230 nan 0.000 0.495 65 V N 4.599 124.533 119.914 0.033 0.000 2.425 65 V HA 0.344 4.463 4.120 -0.001 0.000 0.276 65 V C 1.523 177.767 176.094 0.250 0.000 1.017 65 V CA 1.173 63.526 62.300 0.089 0.000 1.062 65 V CB -0.195 31.641 31.823 0.022 0.000 0.997 65 V HN 1.049 nan 8.190 nan 0.000 0.476 66 G N 4.941 113.850 108.800 0.182 0.000 2.594 66 G HA2 0.406 4.365 3.960 -0.001 0.000 0.243 66 G HA3 0.406 4.365 3.960 -0.001 0.000 0.243 66 G C -0.182 174.755 174.900 0.062 0.000 1.229 66 G CA -0.385 44.759 45.100 0.073 0.000 0.843 66 G HN 0.760 nan 8.290 nan 0.000 0.578 67 R N 0.220 120.720 120.500 0.001 0.000 2.628 67 R HA 0.391 4.731 4.340 -0.001 0.000 0.288 67 R C -1.269 175.026 176.300 -0.007 0.000 0.980 67 R CA -0.683 55.437 56.100 0.034 0.000 0.891 67 R CB 1.228 31.560 30.300 0.053 0.000 1.188 67 R HN 0.589 nan 8.270 nan 0.000 0.450 68 N N 1.272 119.993 118.700 0.035 0.000 2.549 68 N HA 0.273 5.012 4.740 -0.001 0.000 0.281 68 N C -2.102 173.436 175.510 0.047 0.000 1.084 68 N CA -0.309 52.734 53.050 -0.013 0.000 0.862 68 N CB 2.162 40.601 38.487 -0.079 0.000 1.333 68 N HN 0.456 nan 8.380 nan 0.000 0.523 69 S N 0.728 116.452 115.700 0.041 0.000 2.543 69 S HA 0.301 4.770 4.470 -0.001 0.000 0.273 69 S C 0.121 174.750 174.600 0.048 0.000 1.152 69 S CA -0.581 57.685 58.200 0.111 0.000 0.910 69 S CB 1.320 64.601 63.200 0.136 0.000 1.105 69 S HN 0.311 nan 8.310 nan 0.000 0.465 70 S N 2.595 118.329 115.700 0.057 0.000 2.395 70 S HA -0.041 4.429 4.470 -0.001 0.000 0.225 70 S C 1.819 176.433 174.600 0.024 0.000 1.027 70 S CA 1.280 59.494 58.200 0.024 0.000 0.965 70 S CB -0.180 63.032 63.200 0.021 0.000 0.812 70 S HN 0.616 nan 8.310 nan 0.000 0.482 71 V N 1.657 121.593 119.914 0.037 0.000 2.379 71 V HA 0.023 4.143 4.120 -0.001 0.000 0.245 71 V C 1.619 177.722 176.094 0.015 0.000 1.044 71 V CA 1.379 63.691 62.300 0.019 0.000 1.036 71 V CB -0.539 31.290 31.823 0.009 0.000 0.664 71 V HN 0.422 nan 8.190 nan 0.000 0.453 72 L N -0.262 120.977 121.223 0.026 0.000 2.728 72 L HA 0.558 4.898 4.340 -0.001 0.000 0.238 72 L C 0.981 177.858 176.870 0.011 0.000 1.143 72 L CA 0.386 55.235 54.840 0.015 0.000 0.937 72 L CB -0.208 41.863 42.059 0.021 0.000 1.225 72 L HN 0.491 nan 8.230 nan 0.000 0.507 73 G N 0.228 109.035 108.800 0.011 0.000 2.795 73 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.664 73 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.664 73 G C -0.577 174.320 174.900 -0.005 0.000 1.381 73 G CA -0.504 44.597 45.100 0.001 0.000 0.853 73 G HN 0.116 nan 8.290 nan 0.000 0.545 74 S N -1.749 113.935 115.700 -0.027 0.000 2.546 74 S HA 0.764 5.234 4.470 -0.001 0.000 0.274 74 S C -0.662 173.879 174.600 -0.099 0.000 1.121 74 S CA 0.054 58.219 58.200 -0.057 0.000 0.887 74 S CB 2.124 65.284 63.200 -0.066 0.000 1.094 74 S HN 2.009 nan 8.310 nan 0.000 0.474 75 V N 2.865 122.681 119.914 -0.163 0.000 2.577 75 V HA 0.735 4.854 4.120 -0.001 0.000 0.303 75 V C -0.009 175.936 176.094 -0.248 0.000 1.042 75 V CA -0.530 61.606 62.300 -0.274 0.000 0.872 75 V CB 1.595 33.074 31.823 -0.573 0.000 0.998 75 V HN 1.062 nan 8.190 nan 0.000 0.423 76 S N 5.202 120.781 115.700 -0.201 0.000 2.579 76 S HA 0.187 4.656 4.470 -0.001 0.000 0.275 76 S C 0.917 175.419 174.600 -0.164 0.000 1.345 76 S CA 0.019 58.128 58.200 -0.153 0.000 1.031 76 S CB 0.720 63.851 63.200 -0.116 0.000 0.892 76 S HN 0.847 nan 8.310 nan 0.000 0.529 77 N N 1.970 120.601 118.700 -0.116 0.000 2.244 77 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 77 N C 1.962 177.431 175.510 -0.069 0.000 1.016 77 N CA 1.371 54.369 53.050 -0.088 0.000 0.866 77 N CB -1.039 37.413 38.487 -0.058 0.000 0.980 77 N HN 0.823 nan 8.380 nan 0.000 0.430 78 A N 1.435 124.215 122.820 -0.067 0.000 1.877 78 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 78 A C 1.795 179.348 177.584 -0.051 0.000 1.186 78 A CA 1.631 53.639 52.037 -0.049 0.000 0.620 78 A CB -0.440 18.532 19.000 -0.048 0.000 0.822 78 A HN 0.093 nan 8.150 nan 0.000 0.443 79 D N -0.391 119.958 120.400 -0.084 0.000 2.144 79 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 79 D C 1.980 178.237 176.300 -0.072 0.000 0.984 79 D CA 1.288 55.234 54.000 -0.090 0.000 0.834 79 D CB -0.354 40.356 40.800 -0.151 0.000 0.955 79 D HN 0.222 nan 8.370 nan 0.000 0.465 80 V N 0.987 120.833 119.914 -0.114 0.000 2.358 80 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 80 V C 2.424 178.554 176.094 0.060 0.000 1.047 80 V CA 1.732 64.024 62.300 -0.012 0.000 1.035 80 V CB -0.724 31.073 31.823 -0.043 0.000 0.658 80 V HN 0.204 nan 8.190 nan 0.000 0.452 81 A N -0.253 122.581 122.820 0.023 0.000 2.015 81 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 81 A C 2.321 179.930 177.584 0.042 0.000 1.163 81 A CA 1.759 53.818 52.037 0.037 0.000 0.646 81 A CB -0.501 18.510 19.000 0.017 0.000 0.806 81 A HN 0.550 nan 8.150 nan 0.000 0.448 82 A N -0.710 122.129 122.820 0.032 0.000 1.970 82 A HA 0.161 4.481 4.320 -0.001 0.000 0.216 82 A C 2.131 179.753 177.584 0.063 0.000 1.170 82 A CA 1.290 53.344 52.037 0.029 0.000 0.645 82 A CB -0.605 18.400 19.000 0.009 0.000 0.816 82 A HN 0.291 nan 8.150 nan 0.000 0.447 83 V N 0.078 120.061 119.914 0.115 0.000 2.295 83 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 83 V C 3.071 179.328 176.094 0.271 0.000 1.049 83 V CA 1.979 64.398 62.300 0.199 0.000 1.024 83 V CB -1.189 30.730 31.823 0.161 0.000 0.648 83 V HN 0.589 nan 8.190 nan 0.000 0.447 84 A N 1.087 124.025 122.820 0.198 0.000 1.902 84 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 84 A C 2.264 179.934 177.584 0.143 0.000 1.181 84 A CA 2.273 54.438 52.037 0.213 0.000 0.623 84 A CB -0.475 18.609 19.000 0.140 0.000 0.818 84 A HN 0.750 nan 8.150 nan 0.000 0.443 85 K N -0.605 119.839 120.400 0.074 0.000 2.217 85 K HA 0.254 4.574 4.320 -0.001 0.000 0.202 85 K C 1.873 178.447 176.600 -0.044 0.000 1.051 85 K CA 1.128 57.425 56.287 0.016 0.000 0.952 85 K CB -0.378 32.123 32.500 0.001 0.000 0.736 85 K HN 0.221 nan 8.250 nan 0.000 0.453 86 A N 0.615 123.380 122.820 -0.091 0.000 2.015 86 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 86 A C 0.118 177.362 177.584 -0.567 0.000 1.163 86 A CA 0.673 52.496 52.037 -0.357 0.000 0.646 86 A CB -0.381 18.332 19.000 -0.478 0.000 0.806 86 A HN 0.471 nan 8.150 nan 0.000 0.448 87 Y N -1.278 119.084 120.300 0.104 0.000 2.490 87 Y HA 0.280 4.829 4.550 -0.001 0.000 0.346 87 Y C -1.989 173.909 175.900 -0.002 0.000 1.023 87 Y CA -2.169 55.956 58.100 0.042 0.000 1.142 87 Y CB 0.787 39.341 38.460 0.157 0.000 1.126 87 Y HN 0.163 nan 8.280 nan 0.000 0.647 88 P HA -0.095 nan 4.420 nan 0.000 0.223 88 P C 0.335 177.598 177.300 -0.061 0.000 1.151 88 P CA 1.395 64.498 63.100 0.004 0.000 0.787 88 P CB 0.613 32.304 31.700 -0.014 0.000 0.788 89 D N -0.470 119.886 120.400 -0.073 0.000 2.289 89 D HA -0.029 4.610 4.640 -0.001 0.000 0.207 89 D C 1.770 177.956 176.300 -0.191 0.000 0.966 89 D CA 0.882 54.812 54.000 -0.118 0.000 0.868 89 D CB -0.022 40.715 40.800 -0.105 0.000 0.943 89 D HN 0.156 nan 8.370 nan 0.000 0.514 90 K N -0.549 119.702 120.400 -0.249 0.000 2.348 90 K HA 0.153 4.472 4.320 -0.001 0.000 0.194 90 K C -0.237 175.993 176.600 -0.617 0.000 1.052 90 K CA 0.156 56.155 56.287 -0.480 0.000 1.004 90 K CB 1.035 33.121 32.500 -0.691 0.000 0.873 90 K HN 0.067 nan 8.250 nan 0.000 0.523 91 F N 1.129 121.008 119.950 -0.118 0.000 2.557 91 F HA 0.307 4.833 4.527 -0.001 0.000 0.316 91 F C 0.061 175.715 175.800 -0.244 0.000 1.141 91 F CA -1.197 56.736 58.000 -0.113 0.000 0.922 91 F CB 1.255 40.275 39.000 0.034 0.000 1.194 91 F HN -0.072 nan 8.300 nan 0.000 0.443 92 H N 3.658 122.854 119.070 0.210 0.000 2.519 92 H HA 0.305 4.861 4.556 -0.001 0.000 0.316 92 H C -2.510 172.853 175.328 0.058 0.000 1.065 92 H CA -1.697 54.404 56.048 0.088 0.000 1.264 92 H CB 1.579 31.342 29.762 0.002 0.000 1.413 92 H HN 0.223 nan 8.280 nan 0.000 0.465 93 P HA 0.108 nan 4.420 nan 0.000 0.280 93 P C -0.373 176.974 177.300 0.078 0.000 1.244 93 P CA -0.436 62.731 63.100 0.111 0.000 0.784 93 P CB 1.548 33.306 31.700 0.095 0.000 0.913 94 V N 3.373 123.327 119.914 0.068 0.000 2.483 94 V HA 0.510 4.629 4.120 -0.001 0.000 0.297 94 V C 0.905 177.030 176.094 0.051 0.000 1.027 94 V CA -0.531 61.795 62.300 0.045 0.000 0.855 94 V CB 1.749 33.578 31.823 0.010 0.000 0.995 94 V HN 0.763 nan 8.190 nan 0.000 0.424 95 G N 3.108 111.933 108.800 0.042 0.000 2.572 95 G HA2 0.579 4.539 3.960 -0.001 0.000 0.261 95 G HA3 0.579 4.539 3.960 -0.001 0.000 0.261 95 G C -0.045 174.878 174.900 0.037 0.000 1.197 95 G CA 0.233 45.349 45.100 0.027 0.000 0.870 95 G HN 0.993 nan 8.290 nan 0.000 0.548 96 S N -0.810 114.902 115.700 0.019 0.000 2.595 96 S HA 0.741 5.211 4.470 -0.001 0.000 0.281 96 S C -0.884 173.725 174.600 0.015 0.000 1.117 96 S CA -0.876 57.352 58.200 0.046 0.000 0.873 96 S CB 1.858 65.093 63.200 0.058 0.000 1.108 96 S HN 0.514 nan 8.310 nan 0.000 0.477 97 I N 1.130 121.735 120.570 0.057 0.000 2.509 97 I HA 0.520 4.690 4.170 -0.001 0.000 0.293 97 I C -0.511 175.477 176.117 -0.216 0.000 1.020 97 I CA -0.341 60.928 61.300 -0.053 0.000 1.088 97 I CB 2.094 40.093 38.000 -0.003 0.000 1.267 97 I HN 0.819 nan 8.210 nan 0.000 0.430 98 E N 5.514 125.383 120.200 -0.552 0.000 2.244 98 E HA 0.773 5.123 4.350 -0.001 0.000 0.260 98 E C -1.725 174.297 176.600 -0.963 0.000 0.884 98 E CA -0.593 55.062 56.400 -1.241 0.000 0.777 98 E CB 1.902 31.105 29.700 -0.830 0.000 1.197 98 E HN 0.734 nan 8.360 nan 0.000 0.416 99 A N 2.823 124.897 122.820 -1.243 0.000 2.549 99 A HA 0.747 5.066 4.320 -0.001 0.000 0.297 99 A C -0.293 177.083 177.584 -0.347 0.000 1.061 99 A CA 0.080 51.769 52.037 -0.581 0.000 0.690 99 A CB 1.510 20.280 19.000 -0.384 0.000 1.287 99 A HN 0.663 nan 8.150 nan 0.000 0.402 100 A N 0.589 123.309 122.820 -0.166 0.000 1.887 100 A HA 0.436 4.756 4.320 -0.001 0.000 0.210 100 A C 1.376 178.952 177.584 -0.013 0.000 1.221 100 A CA 1.810 53.823 52.037 -0.040 0.000 0.635 100 A CB -0.667 18.311 19.000 -0.035 0.000 0.881 100 A HN 1.749 nan 8.150 nan 0.000 0.456 101 T N -2.164 112.364 114.554 -0.044 0.000 2.907 101 T HA 0.427 4.777 4.350 -0.001 0.000 0.284 101 T C 0.797 175.473 174.700 -0.040 0.000 1.004 101 T CA -0.016 62.067 62.100 -0.028 0.000 1.063 101 T CB 1.508 70.356 68.868 -0.033 0.000 0.992 101 T HN 0.507 nan 8.240 nan 0.000 0.483 102 R N 1.704 122.191 120.500 -0.023 0.000 2.189 102 R HA 0.083 4.422 4.340 -0.001 0.000 0.218 102 R C 1.698 177.961 176.300 -0.062 0.000 1.074 102 R CA 0.811 56.891 56.100 -0.033 0.000 0.991 102 R CB -0.239 30.054 30.300 -0.012 0.000 0.883 102 R HN 0.609 nan 8.270 nan 0.000 0.457 103 K N 0.747 121.113 120.400 -0.056 0.000 2.296 103 K HA -0.056 4.264 4.320 -0.001 0.000 0.200 103 K C 1.639 178.188 176.600 -0.084 0.000 1.048 103 K CA 1.280 57.526 56.287 -0.067 0.000 0.966 103 K CB 0.103 32.574 32.500 -0.049 0.000 0.754 103 K HN 0.386 nan 8.250 nan 0.000 0.466 104 E N 0.809 120.956 120.200 -0.089 0.000 2.047 104 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 104 E C 2.047 178.565 176.600 -0.136 0.000 0.987 104 E CA 1.023 57.356 56.400 -0.113 0.000 0.799 104 E CB -0.057 29.567 29.700 -0.128 0.000 0.752 104 E HN 0.288 nan 8.360 nan 0.000 0.449 105 A N 0.869 123.607 122.820 -0.136 0.000 1.940 105 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 105 A C 2.053 179.544 177.584 -0.154 0.000 1.176 105 A CA 1.388 53.342 52.037 -0.140 0.000 0.631 105 A CB -0.266 18.674 19.000 -0.100 0.000 0.814 105 A HN 0.142 nan 8.150 nan 0.000 0.446 106 M N -0.757 118.744 119.600 -0.165 0.000 2.349 106 M HA 0.112 4.592 4.480 -0.001 0.000 0.266 106 M C 2.361 178.543 176.300 -0.197 0.000 1.076 106 M CA 1.003 56.165 55.300 -0.230 0.000 1.126 106 M CB -1.456 31.012 32.600 -0.221 0.000 1.392 106 M HN 0.468 nan 8.290 nan 0.000 0.440 107 A N -0.331 122.404 122.820 -0.141 0.000 1.897 107 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 107 A C 2.139 179.658 177.584 -0.108 0.000 1.181 107 A CA 1.182 53.152 52.037 -0.112 0.000 0.620 107 A CB -0.510 18.434 19.000 -0.093 0.000 0.821 107 A HN 0.535 nan 8.150 nan 0.000 0.443 108 Q N -1.673 118.056 119.800 -0.117 0.000 2.119 108 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 108 Q C 2.089 178.035 176.000 -0.090 0.000 0.972 108 Q CA 1.685 57.425 55.803 -0.105 0.000 0.847 108 Q CB -0.243 28.421 28.738 -0.123 0.000 0.903 108 Q HN 0.652 nan 8.270 nan 0.000 0.433 109 M N 0.426 119.955 119.600 -0.118 0.000 2.159 109 M HA -0.203 4.277 4.480 -0.001 0.000 0.263 109 M C 1.971 178.225 176.300 -0.077 0.000 1.063 109 M CA 1.650 56.888 55.300 -0.104 0.000 1.110 109 M CB -0.041 32.434 32.600 -0.209 0.000 1.374 109 M HN -0.011 nan 8.290 nan 0.000 0.411 110 Q N 0.414 120.145 119.800 -0.114 0.000 2.079 110 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 110 Q C 1.953 177.937 176.000 -0.026 0.000 0.974 110 Q CA 2.303 58.069 55.803 -0.061 0.000 0.840 110 Q CB -0.448 28.243 28.738 -0.078 0.000 0.898 110 Q HN 0.729 nan 8.270 nan 0.000 0.430 111 E N -0.268 119.907 120.200 -0.041 0.000 2.038 111 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 111 E C 1.960 178.551 176.600 -0.016 0.000 1.000 111 E CA 1.553 57.934 56.400 -0.032 0.000 0.803 111 E CB -0.313 29.358 29.700 -0.047 0.000 0.750 111 E HN 0.509 nan 8.360 nan 0.000 0.448 112 I N 0.955 121.518 120.570 -0.012 0.000 2.151 112 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 112 I C 2.558 178.692 176.117 0.029 0.000 1.080 112 I CA 1.198 62.503 61.300 0.009 0.000 1.339 112 I CB -0.250 37.760 38.000 0.018 0.000 1.039 112 I HN 0.229 nan 8.210 nan 0.000 0.409 113 L N -0.096 121.153 121.223 0.043 0.000 2.141 113 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 113 L C 2.049 178.944 176.870 0.041 0.000 1.094 113 L CA 1.040 55.917 54.840 0.061 0.000 0.763 113 L CB -0.675 41.444 42.059 0.100 0.000 0.908 113 L HN 0.243 nan 8.230 nan 0.000 0.437 114 D N 0.290 120.706 120.400 0.026 0.000 2.178 114 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 114 D C 2.154 178.462 176.300 0.013 0.000 0.974 114 D CA 1.133 55.143 54.000 0.016 0.000 0.841 114 D CB -0.050 40.752 40.800 0.004 0.000 0.953 114 D HN 0.280 nan 8.370 nan 0.000 0.478 115 L N -0.410 120.819 121.223 0.011 0.000 2.610 115 L HA 0.115 4.455 4.340 -0.001 0.000 0.232 115 L C 1.540 178.423 176.870 0.020 0.000 1.149 115 L CA 0.443 55.289 54.840 0.010 0.000 0.872 115 L CB -0.179 41.883 42.059 0.004 0.000 0.992 115 L HN 0.128 nan 8.230 nan 0.000 0.447 116 G N 0.354 109.170 108.800 0.027 0.000 2.159 116 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.256 116 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.256 116 G C 0.285 175.211 174.900 0.043 0.000 0.977 116 G CA -0.067 45.053 45.100 0.034 0.000 0.652 116 G HN 0.310 nan 8.290 nan 0.000 0.531 117 I N 0.073 120.669 120.570 0.044 0.000 2.472 117 I HA 0.457 4.627 4.170 -0.001 0.000 0.290 117 I C 1.265 177.416 176.117 0.056 0.000 1.016 117 I CA -0.688 60.643 61.300 0.051 0.000 1.348 117 I CB 1.112 39.140 38.000 0.046 0.000 1.417 117 I HN -0.118 nan 8.210 nan 0.000 0.521 118 R N 5.730 126.265 120.500 0.058 0.000 2.572 118 R HA 0.484 4.823 4.340 -0.001 0.000 0.370 118 R C -0.634 175.699 176.300 0.055 0.000 1.005 118 R CA -0.026 56.108 56.100 0.056 0.000 1.146 118 R CB 0.308 30.637 30.300 0.047 0.000 1.390 118 R HN 0.543 nan 8.270 nan 0.000 0.553 119 I N 0.180 120.784 120.570 0.056 0.000 2.582 119 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 119 I C -0.676 175.480 176.117 0.065 0.000 1.066 119 I CA -1.222 60.113 61.300 0.057 0.000 1.053 119 I CB 2.925 40.950 38.000 0.042 0.000 1.241 119 I HN -0.362 nan 8.210 nan 0.000 0.421 120 V N 4.948 124.910 119.914 0.081 0.000 2.628 120 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 120 V C -0.920 175.235 176.094 0.102 0.000 1.045 120 V CA -0.350 62.004 62.300 0.089 0.000 0.905 120 V CB 2.166 34.050 31.823 0.102 0.000 0.997 120 V HN 0.823 nan 8.190 nan 0.000 0.436 121 N N 5.227 123.988 118.700 0.103 0.000 2.408 121 N HA 0.555 5.295 4.740 -0.001 0.000 0.280 121 N C -1.387 174.218 175.510 0.158 0.000 1.002 121 N CA -0.362 52.758 53.050 0.116 0.000 0.907 121 N CB 1.183 39.728 38.487 0.097 0.000 1.161 121 N HN 0.686 nan 8.380 nan 0.000 0.488 122 L N 2.789 124.111 121.223 0.164 0.000 2.349 122 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 122 L C -0.259 176.669 176.870 0.097 0.000 0.996 122 L CA -0.480 54.478 54.840 0.197 0.000 0.825 122 L CB 1.769 43.943 42.059 0.192 0.000 1.243 122 L HN 0.541 nan 8.230 nan 0.000 0.412 123 E N 4.100 124.349 120.200 0.083 0.000 3.406 123 E HA 0.180 4.530 4.350 -0.001 0.000 0.210 123 E C -1.932 174.369 176.600 -0.500 0.000 1.167 123 E CA -1.466 54.895 56.400 -0.065 0.000 1.132 123 E CB 1.054 30.794 29.700 0.067 0.000 1.309 123 E HN 0.399 nan 8.360 nan 0.000 0.424 124 P HA -0.079 nan 4.420 nan 0.000 0.226 124 P C 1.427 178.236 177.300 -0.818 0.000 1.153 124 P CA 0.657 62.742 63.100 -1.693 0.000 0.777 124 P CB 0.248 31.209 31.700 -1.232 0.000 0.794 125 G N 0.351 108.908 108.800 -0.405 0.000 2.534 125 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.217 125 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.217 125 G C 1.086 175.809 174.900 -0.295 0.000 1.128 125 G CA 0.703 45.621 45.100 -0.304 0.000 0.784 125 G HN 0.379 nan 8.290 nan 0.000 0.542 126 V N -4.596 115.210 119.914 -0.180 0.000 3.121 126 V HA 0.425 4.545 4.120 -0.001 0.000 0.344 126 V C 0.149 176.342 176.094 0.165 0.000 1.390 126 V CA -1.560 60.724 62.300 -0.026 0.000 1.177 126 V CB -0.807 31.026 31.823 0.016 0.000 1.163 126 V HN 0.111 nan 8.190 nan 0.000 0.484 127 W N 0.275 121.546 121.300 -0.048 0.000 2.141 127 W HA 0.733 5.393 4.660 -0.001 0.000 0.354 127 W C 1.707 178.200 176.519 -0.043 0.000 1.297 127 W CA -0.678 56.645 57.345 -0.036 0.000 1.380 127 W CB 1.039 30.485 29.460 -0.023 0.000 1.168 127 W HN 0.158 nan 8.180 nan 0.000 0.639 128 A N 0.770 123.698 122.820 0.180 0.000 1.940 128 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 128 A C 0.910 178.547 177.584 0.089 0.000 1.176 128 A CA 1.542 53.628 52.037 0.083 0.000 0.631 128 A CB -0.949 18.066 19.000 0.026 0.000 0.814 128 A HN 0.434 nan 8.150 nan 0.000 0.446 129 T N 2.024 116.663 114.554 0.142 0.000 2.929 129 T HA 0.477 4.826 4.350 -0.001 0.000 0.331 129 T C -2.841 171.957 174.700 0.164 0.000 1.120 129 T CA -1.238 60.940 62.100 0.130 0.000 0.973 129 T CB 1.148 70.095 68.868 0.131 0.000 1.036 129 T HN 0.087 nan 8.240 nan 0.000 0.502 130 P HA 0.263 nan 4.420 nan 0.000 0.268 130 P C -0.267 177.048 177.300 0.025 0.000 1.204 130 P CA -0.255 62.830 63.100 -0.024 0.000 0.768 130 P CB 0.399 31.984 31.700 -0.192 0.000 0.842 131 M N 0.510 120.085 119.600 -0.041 0.000 2.618 131 M HA 0.511 4.991 4.480 -0.001 0.000 0.281 131 M C -0.833 175.397 176.300 -0.117 0.000 1.267 131 M CA -0.923 54.356 55.300 -0.036 0.000 0.845 131 M CB 1.914 34.518 32.600 0.006 0.000 1.732 131 M HN 0.155 nan 8.290 nan 0.000 0.461 132 H N 1.220 120.238 119.070 -0.087 0.000 2.607 132 H HA 0.190 4.746 4.556 -0.000 0.000 0.367 132 H C 1.301 176.570 175.328 -0.098 0.000 1.181 132 H CA 0.279 56.168 56.048 -0.265 0.000 1.402 132 H CB 2.005 31.413 29.762 -0.590 0.000 1.474 132 H HN 0.762 nan 8.280 nan 0.000 0.596 133 V N -0.235 119.731 119.914 0.086 0.000 2.720 133 V HA -0.180 3.940 4.120 -0.001 0.000 0.256 133 V C 1.107 177.420 176.094 0.366 0.000 1.082 133 V CA 1.932 64.346 62.300 0.190 0.000 1.101 133 V CB -0.396 31.529 31.823 0.170 0.000 0.693 133 V HN 0.732 nan 8.190 nan 0.000 0.479 134 D N -0.458 120.149 120.400 0.345 0.000 2.358 134 D HA 0.042 4.681 4.640 -0.001 0.000 0.224 134 D C 0.463 176.977 176.300 0.358 0.000 1.123 134 D CA -0.340 53.950 54.000 0.484 0.000 0.833 134 D CB -0.647 40.381 40.800 0.379 0.000 0.946 134 D HN 0.554 nan 8.370 nan 0.000 0.505 135 D N 1.921 122.483 120.400 0.269 0.000 2.458 135 D HA -0.075 4.564 4.640 -0.001 0.000 0.243 135 D C 1.704 178.087 176.300 0.138 0.000 1.146 135 D CA -0.114 53.979 54.000 0.154 0.000 0.877 135 D CB 1.101 41.973 40.800 0.120 0.000 1.176 135 D HN 0.226 nan 8.370 nan 0.000 0.461 136 R N 3.966 124.457 120.500 -0.013 0.000 2.153 136 R HA -0.231 4.109 4.340 -0.001 0.000 0.252 136 R C 1.670 178.015 176.300 0.075 0.000 1.158 136 R CA 1.218 57.266 56.100 -0.087 0.000 0.975 136 R CB -0.412 29.831 30.300 -0.095 0.000 0.871 136 R HN 0.422 nan 8.270 nan 0.000 0.450 137 R N 0.649 121.202 120.500 0.088 0.000 2.237 137 R HA 0.047 4.386 4.340 -0.001 0.000 0.219 137 R C 1.977 178.329 176.300 0.087 0.000 1.080 137 R CA 0.946 57.101 56.100 0.092 0.000 0.995 137 R CB -0.153 30.203 30.300 0.093 0.000 0.875 137 R HN 0.321 nan 8.270 nan 0.000 0.462 138 L N -1.221 120.059 121.223 0.095 0.000 2.529 138 L HA 0.031 4.370 4.340 -0.001 0.000 0.223 138 L C 1.349 178.078 176.870 -0.235 0.000 1.113 138 L CA 0.117 54.874 54.840 -0.139 0.000 0.861 138 L CB -0.087 41.819 42.059 -0.256 0.000 1.012 138 L HN 0.089 nan 8.230 nan 0.000 0.461 139 Y N 0.897 121.175 120.300 -0.036 0.000 2.181 139 Y HA -0.130 4.420 4.550 -0.001 0.000 0.288 139 Y C -0.133 175.832 175.900 0.110 0.000 1.146 139 Y CA 1.011 59.230 58.100 0.200 0.000 1.164 139 Y CB -1.817 36.876 38.460 0.388 0.000 0.982 139 Y HN 0.161 nan 8.280 nan 0.000 0.515 140 P HA -0.203 nan 4.420 nan 0.000 0.216 140 P C 1.868 179.191 177.300 0.038 0.000 1.153 140 P CA 1.305 64.476 63.100 0.119 0.000 0.858 140 P CB -0.086 31.662 31.700 0.079 0.000 0.789 141 L N -1.801 119.366 121.223 -0.093 0.000 2.046 141 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 141 L C 2.124 178.926 176.870 -0.114 0.000 1.077 141 L CA 1.933 56.699 54.840 -0.122 0.000 0.747 141 L CB -1.500 40.425 42.059 -0.223 0.000 0.896 141 L HN -0.061 nan 8.230 nan 0.000 0.432 142 Y N -0.116 120.002 120.300 -0.303 0.000 2.181 142 Y HA -0.097 4.452 4.550 -0.001 0.000 0.288 142 Y C 2.616 178.120 175.900 -0.659 0.000 1.146 142 Y CA 0.820 58.484 58.100 -0.727 0.000 1.164 142 Y CB -1.536 35.943 38.460 -1.634 0.000 0.982 142 Y HN 0.285 nan 8.280 nan 0.000 0.515 143 A N -0.186 122.504 122.820 -0.216 0.000 1.902 143 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 143 A C 2.195 179.865 177.584 0.143 0.000 1.181 143 A CA 1.598 53.742 52.037 0.179 0.000 0.623 143 A CB -1.384 17.817 19.000 0.335 0.000 0.818 143 A HN 0.440 nan 8.150 nan 0.000 0.443 144 F N 0.470 120.424 119.950 0.008 0.000 2.069 144 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 144 F C 2.503 178.309 175.800 0.009 0.000 1.113 144 F CA 1.869 59.877 58.000 0.012 0.000 1.214 144 F CB -0.692 38.306 39.000 -0.004 0.000 0.978 144 F HN 0.301 nan 8.300 nan 0.000 0.474 145 C N 0.330 119.691 119.300 0.102 0.000 2.429 145 C HA -0.172 4.288 4.460 -0.001 0.000 0.277 145 C C 2.764 177.719 174.990 -0.058 0.000 1.262 145 C CA 1.430 60.457 59.018 0.015 0.000 1.733 145 C CB -1.215 26.588 27.740 0.104 0.000 2.010 145 C HN 0.624 nan 8.230 nan 0.000 0.483 146 E N 0.797 120.980 120.200 -0.027 0.000 2.051 146 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 146 E C 1.425 178.014 176.600 -0.018 0.000 0.991 146 E CA 1.356 57.765 56.400 0.016 0.000 0.799 146 E CB -0.109 29.670 29.700 0.131 0.000 0.748 146 E HN 0.538 nan 8.360 nan 0.000 0.449 147 D N 0.245 120.615 120.400 -0.050 0.000 2.219 147 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 147 D C 0.920 177.129 176.300 -0.151 0.000 0.970 147 D CA 0.700 54.653 54.000 -0.078 0.000 0.851 147 D CB -0.124 40.633 40.800 -0.073 0.000 0.943 147 D HN 0.167 nan 8.370 nan 0.000 0.488 148 N N -0.272 118.274 118.700 -0.256 0.000 2.214 148 N HA 0.118 4.857 4.740 -0.001 0.000 0.214 148 N C 0.841 176.263 175.510 -0.146 0.000 1.132 148 N CA 0.301 53.191 53.050 -0.267 0.000 0.856 148 N CB 1.328 39.500 38.487 -0.525 0.000 1.020 148 N HN 0.073 nan 8.380 nan 0.000 0.509 149 G N 1.636 110.381 108.800 -0.091 0.000 2.283 149 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.280 149 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.280 149 G C 0.013 174.898 174.900 -0.026 0.000 1.029 149 G CA 0.047 45.123 45.100 -0.040 0.000 0.840 149 G HN 0.371 nan 8.290 nan 0.000 0.505 150 I N 1.716 122.268 120.570 -0.029 0.000 2.325 150 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 150 I C -1.686 174.446 176.117 0.025 0.000 1.019 150 I CA -2.394 58.913 61.300 0.011 0.000 1.302 150 I CB 1.344 39.369 38.000 0.041 0.000 1.401 150 I HN -0.082 nan 8.210 nan 0.000 0.485 151 P HA 0.180 nan 4.420 nan 0.000 0.274 151 P C -0.807 176.525 177.300 0.053 0.000 1.231 151 P CA -0.265 62.848 63.100 0.022 0.000 0.790 151 P CB 1.040 32.737 31.700 -0.005 0.000 0.951 152 V N 4.116 124.063 119.914 0.055 0.000 2.407 152 V HA 0.321 4.441 4.120 -0.001 0.000 0.291 152 V C 0.399 176.546 176.094 0.089 0.000 1.018 152 V CA -0.583 61.770 62.300 0.089 0.000 0.842 152 V CB 1.149 33.037 31.823 0.107 0.000 0.996 152 V HN 0.393 nan 8.190 nan 0.000 0.426 153 I N 6.589 127.227 120.570 0.113 0.000 2.441 153 I HA 0.470 4.639 4.170 -0.001 0.000 0.287 153 I C 0.145 176.328 176.117 0.110 0.000 1.049 153 I CA -0.003 61.370 61.300 0.121 0.000 1.381 153 I CB 0.990 39.077 38.000 0.145 0.000 1.409 153 I HN 0.663 nan 8.210 nan 0.000 0.523 154 M N 6.020 125.679 119.600 0.098 0.000 2.326 154 M HA 0.503 4.983 4.480 -0.001 0.000 0.292 154 M C -1.082 175.272 176.300 0.091 0.000 1.081 154 M CA -0.729 54.630 55.300 0.097 0.000 0.919 154 M CB 2.402 35.065 32.600 0.104 0.000 1.634 154 M HN 0.523 nan 8.290 nan 0.000 0.451 155 M N 4.391 124.040 119.600 0.083 0.000 2.264 155 M HA 0.250 4.729 4.480 -0.001 0.000 0.340 155 M C 0.025 176.424 176.300 0.165 0.000 1.420 155 M CA 0.397 55.762 55.300 0.109 0.000 1.254 155 M CB 0.548 33.211 32.600 0.106 0.000 1.575 155 M HN 0.992 nan 8.290 nan 0.000 0.452 156 T N 0.421 115.101 114.554 0.209 0.000 3.091 156 T HA 0.456 4.806 4.350 -0.001 0.000 0.277 156 T C 0.369 175.253 174.700 0.307 0.000 0.996 156 T CA -0.191 62.046 62.100 0.228 0.000 0.897 156 T CB 0.266 69.246 68.868 0.187 0.000 1.109 156 T HN 0.623 nan 8.240 nan 0.000 0.534 157 G N -0.827 108.208 108.800 0.391 0.000 2.600 157 G HA2 0.677 4.637 3.960 -0.001 0.000 0.303 157 G HA3 0.677 4.637 3.960 -0.001 0.000 0.303 157 G C 0.390 175.561 174.900 0.452 0.000 1.253 157 G CA -0.188 45.188 45.100 0.461 0.000 0.974 157 G HN 0.942 nan 8.290 nan 0.000 0.483 158 G N 0.505 109.478 108.800 0.288 0.000 2.539 158 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.256 158 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.256 158 G C 0.067 175.098 174.900 0.217 0.000 1.233 158 G CA 0.061 45.258 45.100 0.162 0.000 0.936 158 G HN 0.964 nan 8.290 nan 0.000 0.571 159 N N 1.905 120.729 118.700 0.207 0.000 3.303 159 N HA 0.455 5.195 4.740 -0.001 0.000 0.304 159 N C 1.374 176.967 175.510 0.138 0.000 1.302 159 N CA 0.884 54.027 53.050 0.155 0.000 1.213 159 N CB 0.446 39.004 38.487 0.119 0.000 1.481 159 N HN 0.947 nan 8.380 nan 0.000 0.546 160 A N -0.636 122.293 122.820 0.180 0.000 2.066 160 A HA 0.283 4.602 4.320 -0.001 0.000 0.218 160 A C 1.174 178.775 177.584 0.029 0.000 1.157 160 A CA 1.108 53.239 52.037 0.157 0.000 0.670 160 A CB 0.092 19.226 19.000 0.222 0.000 0.804 160 A HN 0.451 nan 8.150 nan 0.000 0.453 161 G N -2.502 106.274 108.800 -0.039 0.000 2.749 161 G HA2 0.467 4.427 3.960 -0.001 0.000 0.300 161 G HA3 0.467 4.427 3.960 -0.001 0.000 0.300 161 G C -2.283 172.399 174.900 -0.364 0.000 1.352 161 G CA -0.053 44.781 45.100 -0.444 0.000 0.789 161 G HN -0.135 nan 8.290 nan 0.000 0.509 162 P HA 0.033 nan 4.420 nan 0.000 0.219 162 P C -0.077 177.196 177.300 -0.045 0.000 1.146 162 P CA 1.641 64.601 63.100 -0.233 0.000 0.808 162 P CB -0.003 31.556 31.700 -0.235 0.000 0.779 163 D N -2.947 117.494 120.400 0.068 0.000 2.664 163 D HA 0.141 4.781 4.640 -0.001 0.000 0.292 163 D C 0.631 177.118 176.300 0.311 0.000 1.214 163 D CA -0.883 53.232 54.000 0.192 0.000 0.932 163 D CB -0.043 40.878 40.800 0.201 0.000 1.420 163 D HN -0.205 nan 8.370 nan 0.000 0.471 164 I N 0.097 120.828 120.570 0.270 0.000 2.756 164 I HA -0.181 3.988 4.170 -0.001 0.000 0.262 164 I C 1.671 178.034 176.117 0.409 0.000 1.225 164 I CA 1.683 63.180 61.300 0.328 0.000 1.472 164 I CB -0.126 38.029 38.000 0.259 0.000 1.094 164 I HN 0.663 nan 8.210 nan 0.000 0.454 165 T N -2.258 112.508 114.554 0.353 0.000 2.929 165 T HA -0.226 4.124 4.350 -0.001 0.000 0.271 165 T C 1.508 176.341 174.700 0.222 0.000 1.085 165 T CA 1.094 63.340 62.100 0.243 0.000 1.125 165 T CB -0.719 68.247 68.868 0.163 0.000 0.874 165 T HN 0.450 nan 8.240 nan 0.000 0.494 166 Y N 2.456 122.917 120.300 0.268 0.000 2.583 166 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 166 Y C 2.593 178.597 175.900 0.173 0.000 1.157 166 Y CA 0.924 59.127 58.100 0.173 0.000 1.315 166 Y CB -0.092 38.371 38.460 0.005 0.000 1.021 166 Y HN 0.496 nan 8.280 nan 0.000 0.536 167 T N -3.944 110.801 114.554 0.318 0.000 3.040 167 T HA 0.073 4.422 4.350 -0.001 0.000 0.266 167 T C 0.388 175.006 174.700 -0.137 0.000 1.005 167 T CA -0.500 61.755 62.100 0.258 0.000 0.906 167 T CB -0.290 68.847 68.868 0.448 0.000 1.082 167 T HN 0.040 nan 8.240 nan 0.000 0.531 168 N N 3.506 122.024 118.700 -0.304 0.000 2.412 168 N HA 0.047 4.787 4.740 -0.001 0.000 0.258 168 N C -1.437 173.677 175.510 -0.659 0.000 1.236 168 N CA -1.079 51.360 53.050 -1.019 0.000 0.882 168 N CB 1.567 39.642 38.487 -0.688 0.000 1.066 168 N HN 0.103 nan 8.380 nan 0.000 0.465 169 P HA -0.121 nan 4.420 nan 0.000 0.230 169 P C 0.706 177.859 177.300 -0.245 0.000 1.158 169 P CA 0.983 63.899 63.100 -0.306 0.000 0.769 169 P CB 0.083 31.680 31.700 -0.172 0.000 0.807 170 E N -0.514 119.448 120.200 -0.397 0.000 2.204 170 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 170 E C 1.629 178.037 176.600 -0.319 0.000 0.990 170 E CA 0.900 57.079 56.400 -0.368 0.000 0.821 170 E CB -0.885 28.535 29.700 -0.467 0.000 0.750 170 E HN 0.363 nan 8.360 nan 0.000 0.477 171 H N 0.892 119.872 119.070 -0.150 0.000 2.307 171 H HA -0.011 4.545 4.556 -0.000 0.000 0.303 171 H C 2.372 177.696 175.328 -0.007 0.000 1.073 171 H CA 1.409 57.409 56.048 -0.079 0.000 1.338 171 H CB -0.285 29.423 29.762 -0.090 0.000 1.389 171 H HN 0.226 nan 8.280 nan 0.000 0.503 172 I N 1.078 121.711 120.570 0.104 0.000 2.286 172 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 172 I C 2.094 178.230 176.117 0.031 0.000 1.115 172 I CA 1.388 62.727 61.300 0.065 0.000 1.392 172 I CB -0.050 37.993 38.000 0.072 0.000 1.065 172 I HN 0.068 nan 8.210 nan 0.000 0.418 173 D N 0.590 120.995 120.400 0.009 0.000 2.144 173 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 173 D C 2.330 178.639 176.300 0.015 0.000 0.984 173 D CA 1.297 55.297 54.000 0.001 0.000 0.834 173 D CB 0.063 40.855 40.800 -0.013 0.000 0.955 173 D HN 0.229 nan 8.370 nan 0.000 0.465 174 R N -0.335 120.185 120.500 0.034 0.000 2.073 174 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 174 R C 2.394 178.774 176.300 0.134 0.000 1.134 174 R CA 1.048 57.200 56.100 0.086 0.000 0.952 174 R CB -0.410 29.963 30.300 0.121 0.000 0.850 174 R HN 0.148 nan 8.270 nan 0.000 0.433 175 V N 1.729 121.715 119.914 0.120 0.000 2.295 175 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 175 V C 2.363 178.476 176.094 0.031 0.000 1.049 175 V CA 1.740 64.064 62.300 0.040 0.000 1.024 175 V CB -0.460 31.253 31.823 -0.183 0.000 0.648 175 V HN 0.279 nan 8.190 nan 0.000 0.447 176 L N 0.365 121.589 121.223 0.001 0.000 2.042 176 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 176 L C 2.657 179.527 176.870 0.001 0.000 1.076 176 L CA 1.788 56.631 54.840 0.005 0.000 0.749 176 L CB -1.191 40.868 42.059 0.000 0.000 0.893 176 L HN 0.477 nan 8.230 nan 0.000 0.432 177 G N -0.480 108.316 108.800 -0.006 0.000 2.418 177 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 177 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 177 G C 1.133 175.985 174.900 -0.081 0.000 1.158 177 G CA 0.928 46.011 45.100 -0.027 0.000 0.771 177 G HN 0.314 nan 8.290 nan 0.000 0.545 178 D N -0.393 119.928 120.400 -0.131 0.000 2.333 178 D HA 0.085 4.725 4.640 -0.001 0.000 0.208 178 D C -0.062 175.721 176.300 -0.861 0.000 0.984 178 D CA 0.314 54.074 54.000 -0.399 0.000 0.873 178 D CB 0.128 40.745 40.800 -0.304 0.000 0.935 178 D HN 0.338 nan 8.370 nan 0.000 0.521 179 F N 0.404 120.294 119.950 -0.100 0.000 2.584 179 F HA 0.265 4.792 4.527 -0.000 0.000 0.328 179 F C -1.761 173.998 175.800 -0.068 0.000 1.407 179 F CA -1.847 56.095 58.000 -0.097 0.000 1.145 179 F CB 1.668 40.571 39.000 -0.163 0.000 1.440 179 F HN -0.197 nan 8.300 nan 0.000 0.580 180 P HA -0.055 nan 4.420 nan 0.000 0.233 180 P C 0.361 177.684 177.300 0.039 0.000 1.167 180 P CA 1.177 64.290 63.100 0.022 0.000 0.770 180 P CB 0.423 32.117 31.700 -0.010 0.000 0.837 181 D N -0.817 119.620 120.400 0.062 0.000 2.395 181 D HA 0.098 4.738 4.640 -0.001 0.000 0.213 181 D C 0.345 176.684 176.300 0.065 0.000 1.110 181 D CA -0.215 53.818 54.000 0.056 0.000 0.835 181 D CB 0.476 41.304 40.800 0.047 0.000 0.965 181 D HN 0.155 nan 8.370 nan 0.000 0.505 182 L N 1.893 123.164 121.223 0.081 0.000 2.281 182 L HA 0.182 4.521 4.340 -0.001 0.000 0.285 182 L C -0.028 176.870 176.870 0.046 0.000 1.074 182 L CA 0.088 54.959 54.840 0.051 0.000 0.817 182 L CB 1.037 43.109 42.059 0.023 0.000 1.168 182 L HN -0.265 nan 8.230 nan 0.000 0.434 183 T N 5.011 119.592 114.554 0.046 0.000 2.769 183 T HA 0.327 4.676 4.350 -0.001 0.000 0.293 183 T C -0.104 174.618 174.700 0.037 0.000 0.931 183 T CA -0.153 61.985 62.100 0.064 0.000 1.139 183 T CB 0.164 69.045 68.868 0.021 0.000 0.881 183 T HN 0.373 nan 8.240 nan 0.000 0.532 184 V N 4.747 124.707 119.914 0.077 0.000 2.495 184 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 184 V C -0.089 176.062 176.094 0.096 0.000 1.031 184 V CA -0.804 61.528 62.300 0.054 0.000 0.871 184 V CB 2.127 33.963 31.823 0.021 0.000 0.988 184 V HN 0.632 nan 8.190 nan 0.000 0.432 185 V N 3.402 123.353 119.914 0.062 0.000 2.384 185 V HA 0.369 4.489 4.120 -0.001 0.000 0.287 185 V C 0.376 176.523 176.094 0.088 0.000 1.020 185 V CA -0.352 61.986 62.300 0.063 0.000 0.850 185 V CB 1.877 33.701 31.823 0.001 0.000 0.987 185 V HN 0.886 nan 8.190 nan 0.000 0.436 186 S N 4.493 120.259 115.700 0.110 0.000 2.400 186 S HA 0.268 4.738 4.470 -0.001 0.000 0.295 186 S C 0.524 175.193 174.600 0.115 0.000 1.113 186 S CA -0.624 57.654 58.200 0.130 0.000 1.064 186 S CB 0.023 63.328 63.200 0.176 0.000 0.990 186 S HN 0.975 nan 8.310 nan 0.000 0.502 187 S N 4.843 120.587 115.700 0.072 0.000 2.564 187 S HA 0.296 4.765 4.470 -0.001 0.000 0.278 187 S C 0.306 174.925 174.600 0.033 0.000 1.333 187 S CA -0.337 57.844 58.200 -0.030 0.000 1.048 187 S CB 0.066 63.169 63.200 -0.162 0.000 0.900 187 S HN 0.909 nan 8.310 nan 0.000 0.505 188 H N 0.708 119.902 119.070 0.207 0.000 3.211 188 H HA -0.187 4.368 4.556 -0.001 0.000 0.240 188 H C 1.372 176.931 175.328 0.386 0.000 1.148 188 H CA 0.988 57.247 56.048 0.353 0.000 1.160 188 H CB -1.910 28.156 29.762 0.506 0.000 1.232 188 H HN 1.670 nan 8.280 nan 0.000 0.321 189 G N 0.988 109.994 108.800 0.345 0.000 2.269 189 G HA2 -0.461 3.499 3.960 -0.001 0.000 0.277 189 G HA3 -0.461 3.499 3.960 -0.001 0.000 0.277 189 G C 0.614 175.834 174.900 0.533 0.000 1.008 189 G CA 1.757 47.070 45.100 0.355 0.000 0.774 189 G HN 0.886 nan 8.290 nan 0.000 0.511 190 N N -3.441 115.542 118.700 0.472 0.000 2.753 190 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 190 N C 0.417 176.244 175.510 0.529 0.000 1.097 190 N CA 1.228 54.545 53.050 0.446 0.000 0.786 190 N CB -1.162 37.532 38.487 0.345 0.000 1.137 190 N HN 0.924 nan 8.380 nan 0.000 0.566 191 W N 1.370 122.901 121.300 0.386 0.000 2.257 191 W HA 0.163 4.822 4.660 -0.001 0.000 0.337 191 W C -1.622 174.957 176.519 0.100 0.000 1.321 191 W CA -1.062 56.432 57.345 0.248 0.000 1.267 191 W CB 0.686 30.266 29.460 0.201 0.000 1.187 191 W HN 0.084 nan 8.180 nan 0.000 0.565 192 P HA 0.004 nan 4.420 nan 0.000 0.255 192 P C -0.489 176.432 177.300 -0.632 0.000 1.248 192 P CA 0.505 62.778 63.100 -1.378 0.000 0.807 192 P CB -0.028 30.710 31.700 -1.602 0.000 1.150 193 W N 0.749 121.925 121.300 -0.207 0.000 1.395 193 W HA 0.171 4.831 4.660 -0.001 0.000 0.451 193 W C 1.270 177.757 176.519 -0.054 0.000 0.619 193 W CA -0.352 56.929 57.345 -0.106 0.000 2.212 193 W CB -0.742 28.694 29.460 -0.039 0.000 1.537 193 W HN -0.254 nan 8.180 nan 0.000 0.275 194 V N 0.813 120.739 119.914 0.019 0.000 2.346 194 V HA -0.256 3.864 4.120 -0.001 0.000 0.244 194 V C 2.273 178.326 176.094 -0.068 0.000 1.037 194 V CA 1.708 63.951 62.300 -0.095 0.000 1.029 194 V CB -0.528 31.119 31.823 -0.294 0.000 0.663 194 V HN 0.374 nan 8.190 nan 0.000 0.454 195 Q N 0.089 119.871 119.800 -0.030 0.000 2.112 195 Q HA -0.300 4.040 4.340 -0.001 0.000 0.206 195 Q C 2.233 178.274 176.000 0.068 0.000 0.987 195 Q CA 2.126 57.930 55.803 0.003 0.000 0.858 195 Q CB -0.223 28.513 28.738 -0.004 0.000 0.905 195 Q HN 0.680 nan 8.270 nan 0.000 0.420 196 E N 0.679 120.950 120.200 0.118 0.000 2.047 196 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 196 E C 1.748 178.467 176.600 0.197 0.000 0.987 196 E CA 0.729 57.227 56.400 0.163 0.000 0.799 196 E CB -0.157 29.652 29.700 0.182 0.000 0.752 196 E HN 0.187 nan 8.360 nan 0.000 0.449 197 I N 0.572 121.254 120.570 0.187 0.000 2.454 197 I HA -0.190 3.980 4.170 -0.001 0.000 0.254 197 I C 1.447 177.695 176.117 0.219 0.000 1.156 197 I CA 0.809 62.231 61.300 0.203 0.000 1.433 197 I CB 0.026 38.185 38.000 0.266 0.000 1.082 197 I HN 0.109 nan 8.210 nan 0.000 0.432 198 I N -0.035 120.655 120.570 0.201 0.000 2.252 198 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 198 I C 2.523 178.831 176.117 0.319 0.000 1.102 198 I CA 1.645 63.124 61.300 0.298 0.000 1.385 198 I CB -1.836 36.302 38.000 0.230 0.000 1.064 198 I HN 0.402 nan 8.210 nan 0.000 0.414 199 H N 1.341 120.483 119.070 0.120 0.000 2.353 199 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 199 H C 2.084 177.484 175.328 0.119 0.000 1.090 199 H CA 2.117 58.197 56.048 0.054 0.000 1.327 199 H CB -0.334 29.420 29.762 -0.013 0.000 1.383 199 H HN 0.026 nan 8.280 nan 0.000 0.508 200 V N 1.114 120.942 119.914 -0.143 0.000 2.287 200 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 200 V C 2.857 178.918 176.094 -0.055 0.000 1.053 200 V CA 1.912 64.101 62.300 -0.184 0.000 1.027 200 V CB -1.480 30.346 31.823 0.005 0.000 0.646 200 V HN 0.742 nan 8.190 nan 0.000 0.447 201 A N -0.736 122.152 122.820 0.113 0.000 1.908 201 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 201 A C 2.131 179.839 177.584 0.206 0.000 1.181 201 A CA 2.081 54.241 52.037 0.205 0.000 0.627 201 A CB -0.755 18.450 19.000 0.342 0.000 0.818 201 A HN 0.522 nan 8.150 nan 0.000 0.445 202 F N 0.080 119.998 119.950 -0.054 0.000 2.134 202 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 202 F C 2.465 178.096 175.800 -0.282 0.000 1.097 202 F CA 2.102 59.831 58.000 -0.450 0.000 1.264 202 F CB -0.079 38.540 39.000 -0.636 0.000 1.001 202 F HN 0.176 nan 8.300 nan 0.000 0.479 203 R N 0.004 120.472 120.500 -0.053 0.000 2.093 203 R HA 0.006 4.346 4.340 -0.001 0.000 0.224 203 R C 0.007 176.246 176.300 -0.101 0.000 1.101 203 R CA 0.599 56.642 56.100 -0.095 0.000 0.979 203 R CB 0.124 30.298 30.300 -0.210 0.000 0.877 203 R HN -0.012 nan 8.270 nan 0.000 0.441 204 R N 1.104 121.553 120.500 -0.084 0.000 2.287 204 R HA 0.208 4.548 4.340 -0.001 0.000 0.316 204 R C -2.103 174.174 176.300 -0.038 0.000 1.050 204 R CA -2.243 53.827 56.100 -0.050 0.000 0.983 204 R CB 1.314 31.596 30.300 -0.030 0.000 1.140 204 R HN 0.206 nan 8.270 nan 0.000 0.528 205 P HA -0.107 nan 4.420 nan 0.000 0.230 205 P C 0.322 177.601 177.300 -0.035 0.000 1.158 205 P CA 0.805 63.869 63.100 -0.060 0.000 0.769 205 P CB 0.331 31.990 31.700 -0.068 0.000 0.807 206 N N -0.224 118.480 118.700 0.008 0.000 2.467 206 N HA -0.028 4.712 4.740 -0.001 0.000 0.184 206 N C 0.512 176.097 175.510 0.127 0.000 1.106 206 N CA 0.040 53.132 53.050 0.069 0.000 0.892 206 N CB -0.719 37.807 38.487 0.065 0.000 0.969 206 N HN 0.166 nan 8.380 nan 0.000 0.454 207 L N 1.018 122.282 121.223 0.067 0.000 2.290 207 L HA 0.345 4.685 4.340 -0.001 0.000 0.284 207 L C -1.116 175.795 176.870 0.068 0.000 1.078 207 L CA -0.890 54.015 54.840 0.109 0.000 0.815 207 L CB 0.252 42.359 42.059 0.079 0.000 1.162 207 L HN -0.015 nan 8.230 nan 0.000 0.435 208 Y N 5.123 125.420 120.300 -0.005 0.000 2.360 208 Y HA 0.539 5.089 4.550 -0.001 0.000 0.337 208 Y C -0.306 175.582 175.900 -0.019 0.000 1.039 208 Y CA -0.810 57.266 58.100 -0.040 0.000 1.109 208 Y CB 1.605 39.989 38.460 -0.127 0.000 1.201 208 Y HN 0.394 nan 8.280 nan 0.000 0.458 209 L N 2.637 123.930 121.223 0.117 0.000 2.296 209 L HA 0.416 4.756 4.340 -0.001 0.000 0.286 209 L C -0.120 176.759 176.870 0.016 0.000 1.023 209 L CA -0.502 54.401 54.840 0.105 0.000 0.812 209 L CB 1.675 43.837 42.059 0.171 0.000 1.223 209 L HN 0.529 nan 8.230 nan 0.000 0.421 210 S N 4.540 120.242 115.700 0.004 0.000 2.269 210 S HA 0.350 4.819 4.470 -0.001 0.000 0.194 210 S C -1.469 173.117 174.600 -0.024 0.000 1.547 210 S CA -1.361 56.813 58.200 -0.043 0.000 1.186 210 S CB 0.693 63.863 63.200 -0.049 0.000 1.069 210 S HN 0.410 nan 8.310 nan 0.000 0.473 211 P HA -0.110 nan 4.420 nan 0.000 0.222 211 P C 0.635 177.996 177.300 0.102 0.000 1.147 211 P CA 1.484 64.525 63.100 -0.098 0.000 0.790 211 P CB -0.394 30.904 31.700 -0.669 0.000 0.780 212 D N 1.057 121.476 120.400 0.032 0.000 3.910 212 D HA -0.353 4.286 4.640 -0.001 0.000 0.153 212 D C 1.539 177.883 176.300 0.073 0.000 0.802 212 D CA 2.276 56.254 54.000 -0.037 0.000 1.009 212 D CB -2.071 38.658 40.800 -0.117 0.000 0.453 212 D HN 0.236 nan 8.370 nan 0.000 0.422 213 M N -2.056 117.506 119.600 -0.064 0.000 2.213 213 M HA -0.072 4.408 4.480 -0.001 0.000 0.263 213 M C 1.783 178.075 176.300 -0.014 0.000 1.062 213 M CA 1.670 56.943 55.300 -0.046 0.000 1.105 213 M CB -0.678 31.785 32.600 -0.229 0.000 1.385 213 M HN 0.378 nan 8.290 nan 0.000 0.417 214 Y N 0.919 121.239 120.300 0.034 0.000 2.583 214 Y HA 0.060 4.610 4.550 -0.001 0.000 0.293 214 Y C 2.069 177.910 175.900 -0.099 0.000 1.157 214 Y CA 0.218 58.135 58.100 -0.304 0.000 1.315 214 Y CB -0.616 37.469 38.460 -0.625 0.000 1.021 214 Y HN 0.235 nan 8.280 nan 0.000 0.536 215 L N -0.981 120.442 121.223 0.333 0.000 2.275 215 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 215 L C 0.304 177.539 176.870 0.609 0.000 1.119 215 L CA 1.069 56.233 54.840 0.540 0.000 0.790 215 L CB -0.786 41.664 42.059 0.652 0.000 0.919 215 L HN 0.217 nan 8.230 nan 0.000 0.443 216 Y N 1.234 121.637 120.300 0.172 0.000 2.504 216 Y HA 0.200 4.750 4.550 -0.001 0.000 0.351 216 Y C 1.064 176.821 175.900 -0.237 0.000 0.988 216 Y CA -0.559 57.381 58.100 -0.267 0.000 1.239 216 Y CB -0.452 37.761 38.460 -0.412 0.000 1.128 216 Y HN 0.362 nan 8.280 nan 0.000 0.525 217 N N 3.369 121.643 118.700 -0.709 0.000 2.735 217 N HA -0.235 4.505 4.740 -0.001 0.000 0.248 217 N C -1.888 173.503 175.510 -0.199 0.000 1.083 217 N CA 1.209 53.914 53.050 -0.576 0.000 0.703 217 N CB -1.177 36.788 38.487 -0.871 0.000 1.005 217 N HN 0.695 nan 8.380 nan 0.000 0.550 218 L N -0.989 120.234 121.223 -0.000 0.000 2.327 218 L HA 0.674 5.014 4.340 -0.001 0.000 0.258 218 L C -1.899 175.174 176.870 0.339 0.000 1.024 218 L CA -2.179 52.769 54.840 0.180 0.000 0.825 218 L CB 1.595 43.734 42.059 0.133 0.000 1.386 218 L HN -0.133 nan 8.230 nan 0.000 0.417 219 P HA 0.099 nan 4.420 nan 0.000 0.266 219 P C 0.609 178.157 177.300 0.413 0.000 1.193 219 P CA 0.939 64.226 63.100 0.312 0.000 0.770 219 P CB 0.549 32.357 31.700 0.180 0.000 0.836 220 G N 1.050 109.984 108.800 0.223 0.000 2.225 220 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.254 220 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.254 220 G C 1.113 176.131 174.900 0.195 0.000 0.988 220 G CA 0.800 45.970 45.100 0.116 0.000 0.625 220 G HN 0.709 nan 8.290 nan 0.000 0.527 221 H N 0.993 120.237 119.070 0.290 0.000 2.265 221 H HA 0.105 4.661 4.556 -0.001 0.000 0.295 221 H C 2.832 178.307 175.328 0.245 0.000 1.084 221 H CA 3.437 59.694 56.048 0.348 0.000 1.261 221 H CB -0.396 29.525 29.762 0.265 0.000 1.360 221 H HN 0.714 nan 8.280 nan 0.000 0.487 222 A N 0.460 123.394 122.820 0.190 0.000 1.933 222 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 222 A C 2.080 179.671 177.584 0.012 0.000 1.175 222 A CA 1.836 53.924 52.037 0.085 0.000 0.628 222 A CB -0.444 18.629 19.000 0.122 0.000 0.814 222 A HN 0.630 nan 8.150 nan 0.000 0.444 223 D N -0.725 119.670 120.400 -0.007 0.000 2.097 223 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 223 D C 1.593 177.872 176.300 -0.035 0.000 0.989 223 D CA 1.120 55.086 54.000 -0.058 0.000 0.827 223 D CB -0.444 40.261 40.800 -0.157 0.000 0.966 223 D HN 0.432 nan 8.370 nan 0.000 0.456 224 F N 0.961 120.923 119.950 0.021 0.000 2.102 224 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 224 F C 2.368 178.120 175.800 -0.081 0.000 1.105 224 F CA 0.452 58.452 58.000 0.001 0.000 1.239 224 F CB -0.439 38.587 39.000 0.044 0.000 0.991 224 F HN -0.058 nan 8.300 nan 0.000 0.474 225 I N -0.090 120.497 120.570 0.028 0.000 2.252 225 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 225 I C 2.411 178.503 176.117 -0.042 0.000 1.102 225 I CA 1.206 62.459 61.300 -0.080 0.000 1.385 225 I CB -1.564 36.315 38.000 -0.201 0.000 1.064 225 I HN 0.276 nan 8.210 nan 0.000 0.414 226 Q N 0.988 120.779 119.800 -0.016 0.000 2.096 226 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 226 Q C 2.288 178.281 176.000 -0.010 0.000 0.982 226 Q CA 2.332 58.136 55.803 0.003 0.000 0.850 226 Q CB 0.000 28.755 28.738 0.028 0.000 0.901 226 Q HN 0.468 nan 8.270 nan 0.000 0.422 227 A N 0.710 123.511 122.820 -0.031 0.000 1.902 227 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 227 A C 2.294 179.705 177.584 -0.290 0.000 1.181 227 A CA 1.619 53.526 52.037 -0.217 0.000 0.623 227 A CB -0.976 17.894 19.000 -0.216 0.000 0.818 227 A HN 0.572 nan 8.150 nan 0.000 0.443 228 A N -0.036 122.704 122.820 -0.134 0.000 1.978 228 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 228 A C 1.727 179.255 177.584 -0.094 0.000 1.170 228 A CA 1.644 53.618 52.037 -0.105 0.000 0.636 228 A CB -0.478 18.497 19.000 -0.041 0.000 0.810 228 A HN 0.531 nan 8.150 nan 0.000 0.448 229 N N -0.567 118.089 118.700 -0.073 0.000 2.336 229 N HA 0.026 4.766 4.740 -0.001 0.000 0.189 229 N C 0.803 176.300 175.510 -0.022 0.000 1.113 229 N CA 0.929 53.954 53.050 -0.042 0.000 0.858 229 N CB 0.256 38.726 38.487 -0.027 0.000 0.970 229 N HN 0.695 nan 8.380 nan 0.000 0.471 230 S N -0.167 115.507 115.700 -0.044 0.000 4.286 230 S HA 0.180 4.649 4.470 -0.001 0.000 0.205 230 S C 1.249 175.854 174.600 0.008 0.000 1.133 230 S CA -0.518 57.704 58.200 0.036 0.000 1.710 230 S CB -0.663 62.633 63.200 0.160 0.000 1.150 230 S HN 0.093 nan 8.310 nan 0.000 0.773 231 F N 0.814 120.790 119.950 0.043 0.000 2.333 231 F HA 0.299 4.826 4.527 -0.000 0.000 0.300 231 F C 1.533 177.312 175.800 -0.034 0.000 1.083 231 F CA 0.557 58.550 58.000 -0.011 0.000 1.395 231 F CB -0.360 38.622 39.000 -0.029 0.000 1.056 231 F HN 0.272 nan 8.300 nan 0.000 0.529 232 L N 0.635 121.399 121.223 -0.765 0.000 2.628 232 L HA 0.468 4.807 4.340 -0.001 0.000 0.229 232 L C 2.233 178.944 176.870 -0.265 0.000 1.137 232 L CA 0.501 55.004 54.840 -0.562 0.000 0.909 232 L CB -0.861 40.764 42.059 -0.724 0.000 1.137 232 L HN 0.222 nan 8.230 nan 0.000 0.470 233 A N -0.707 122.001 122.820 -0.185 0.000 1.958 233 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 233 A C 1.803 179.330 177.584 -0.095 0.000 1.178 233 A CA 2.227 54.201 52.037 -0.106 0.000 0.642 233 A CB -0.395 18.563 19.000 -0.070 0.000 0.816 233 A HN 0.489 nan 8.150 nan 0.000 0.453 234 D N -1.590 118.739 120.400 -0.119 0.000 2.349 234 D HA 0.038 4.678 4.640 -0.001 0.000 0.215 234 D C 0.997 177.155 176.300 -0.237 0.000 1.016 234 D CA 0.310 54.237 54.000 -0.123 0.000 0.870 234 D CB 0.099 40.833 40.800 -0.110 0.000 0.917 234 D HN 0.288 nan 8.370 nan 0.000 0.524 235 R N -0.106 120.216 120.500 -0.296 0.000 2.600 235 R HA 0.293 4.633 4.340 -0.001 0.000 0.392 235 R C 0.062 176.232 176.300 -0.216 0.000 1.032 235 R CA -0.212 55.566 56.100 -0.536 0.000 1.139 235 R CB 0.866 30.837 30.300 -0.549 0.000 1.400 235 R HN 0.162 nan 8.270 nan 0.000 0.566 236 M N 1.118 120.669 119.600 -0.082 0.000 2.436 236 M HA 0.478 4.958 4.480 -0.001 0.000 0.331 236 M C -1.422 174.895 176.300 0.029 0.000 1.135 236 M CA -0.613 54.685 55.300 -0.004 0.000 0.987 236 M CB 1.461 34.071 32.600 0.015 0.000 1.687 236 M HN -0.090 nan 8.290 nan 0.000 0.445 237 L N 5.020 126.237 121.223 -0.009 0.000 2.372 237 L HA 0.459 4.799 4.340 -0.001 0.000 0.274 237 L C -0.845 176.032 176.870 0.012 0.000 0.988 237 L CA -0.654 54.151 54.840 -0.057 0.000 0.833 237 L CB 1.506 43.326 42.059 -0.399 0.000 1.236 237 L HN 0.652 nan 8.230 nan 0.000 0.410 238 F N 2.622 122.521 119.950 -0.085 0.000 2.607 238 F HA 0.497 5.024 4.527 -0.001 0.000 0.374 238 F C 0.680 176.428 175.800 -0.088 0.000 1.104 238 F CA 0.476 58.347 58.000 -0.215 0.000 1.296 238 F CB 0.660 39.427 39.000 -0.389 0.000 1.085 238 F HN 0.434 nan 8.300 nan 0.000 0.584 239 G N 2.873 111.107 108.800 -0.944 0.000 2.732 239 G HA2 0.372 4.332 3.960 -0.001 0.000 0.296 239 G HA3 0.372 4.332 3.960 -0.001 0.000 0.296 239 G C -0.166 174.112 174.900 -1.037 0.000 1.448 239 G CA -0.201 44.466 45.100 -0.721 0.000 0.911 239 G HN 0.821 nan 8.290 nan 0.000 0.528 240 T N -1.842 112.201 114.554 -0.853 0.000 3.037 240 T HA 0.408 4.757 4.350 -0.001 0.000 0.252 240 T C 1.819 176.132 174.700 -0.645 0.000 1.073 240 T CA 1.342 62.804 62.100 -1.064 0.000 1.091 240 T CB 0.161 68.671 68.868 -0.597 0.000 0.935 240 T HN 2.489 nan 8.240 nan 0.000 0.488 241 A N 0.241 122.842 122.820 -0.364 0.000 2.847 241 A HA -0.216 4.103 4.320 -0.001 0.000 0.263 241 A C 0.293 177.757 177.584 -0.199 0.000 1.391 241 A CA 0.689 52.592 52.037 -0.224 0.000 0.866 241 A CB -3.034 15.855 19.000 -0.185 0.000 1.057 241 A HN 0.964 nan 8.150 nan 0.000 0.673 242 Y N 0.700 120.827 120.300 -0.287 0.000 2.904 242 Y HA 0.237 4.786 4.550 -0.001 0.000 0.336 242 Y C -0.813 174.947 175.900 -0.235 0.000 1.263 242 Y CA 0.159 58.116 58.100 -0.238 0.000 1.547 242 Y CB 0.713 39.059 38.460 -0.189 0.000 1.272 242 Y HN 0.269 nan 8.280 nan 0.000 0.596 243 P HA -0.092 nan 4.420 nan 0.000 0.249 243 P C 1.049 178.036 177.300 -0.523 0.000 1.229 243 P CA 0.711 63.139 63.100 -1.121 0.000 0.788 243 P CB 0.164 31.183 31.700 -1.135 0.000 1.072 244 M N -0.771 118.596 119.600 -0.389 0.000 2.149 244 M HA -0.070 4.410 4.480 -0.001 0.000 0.261 244 M C 1.002 177.250 176.300 -0.086 0.000 1.064 244 M CA 0.985 56.134 55.300 -0.250 0.000 1.102 244 M CB -1.359 31.015 32.600 -0.376 0.000 1.369 244 M HN 0.025 nan 8.290 nan 0.000 0.408 245 C N 1.045 120.237 119.300 -0.181 0.000 2.561 245 C HA 0.545 5.005 4.460 -0.001 0.000 0.319 245 C C -2.059 172.811 174.990 -0.200 0.000 1.198 245 C CA -1.347 57.508 59.018 -0.271 0.000 1.665 245 C CB 1.947 29.417 27.740 -0.451 0.000 2.258 245 C HN 0.226 nan 8.230 nan 0.000 0.493 246 P HA 0.156 nan 4.420 nan 0.000 0.276 246 P C 0.415 177.671 177.300 -0.074 0.000 1.230 246 P CA 0.200 63.258 63.100 -0.071 0.000 0.776 246 P CB 0.692 32.342 31.700 -0.085 0.000 0.888 247 L N 2.368 123.586 121.223 -0.007 0.000 2.046 247 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 247 L C 2.705 179.603 176.870 0.046 0.000 1.077 247 L CA 1.818 56.638 54.840 -0.034 0.000 0.747 247 L CB -0.760 41.199 42.059 -0.166 0.000 0.896 247 L HN 0.483 nan 8.230 nan 0.000 0.432 248 K N 0.572 120.990 120.400 0.029 0.000 1.985 248 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 248 K C 2.003 178.674 176.600 0.117 0.000 1.047 248 K CA 1.899 58.225 56.287 0.065 0.000 0.932 248 K CB 0.048 32.578 32.500 0.049 0.000 0.716 248 K HN 0.168 nan 8.250 nan 0.000 0.439 249 E N -0.446 119.812 120.200 0.097 0.000 2.107 249 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 249 E C 1.734 178.485 176.600 0.251 0.000 0.982 249 E CA 1.048 57.558 56.400 0.182 0.000 0.809 249 E CB -0.311 29.527 29.700 0.231 0.000 0.756 249 E HN 0.388 nan 8.360 nan 0.000 0.459 250 Y N 1.252 121.474 120.300 -0.129 0.000 2.114 250 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 250 Y C 2.240 178.410 175.900 0.449 0.000 1.143 250 Y CA 2.104 60.220 58.100 0.027 0.000 1.135 250 Y CB -0.343 37.953 38.460 -0.273 0.000 0.980 250 Y HN -0.008 nan 8.280 nan 0.000 0.499 251 T N 0.070 114.966 114.554 0.571 0.000 2.746 251 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 251 T C 1.692 176.613 174.700 0.369 0.000 1.039 251 T CA 1.627 64.051 62.100 0.540 0.000 1.142 251 T CB -0.381 68.688 68.868 0.335 0.000 0.866 251 T HN 0.523 nan 8.240 nan 0.000 0.444 252 E N -0.195 120.182 120.200 0.294 0.000 2.058 252 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 252 E C 2.042 178.804 176.600 0.271 0.000 0.997 252 E CA 1.438 57.977 56.400 0.232 0.000 0.801 252 E CB -0.282 29.541 29.700 0.206 0.000 0.746 252 E HN 0.677 nan 8.360 nan 0.000 0.450 253 W N 0.488 121.890 121.300 0.171 0.000 2.335 253 W HA -0.242 4.418 4.660 -0.001 0.000 0.311 253 W C 1.911 178.521 176.519 0.151 0.000 1.213 253 W CA 1.864 59.306 57.345 0.161 0.000 1.274 253 W CB -0.739 28.852 29.460 0.218 0.000 1.148 253 W HN 0.186 nan 8.180 nan 0.000 0.498 254 F N 0.836 120.681 119.950 -0.175 0.000 2.134 254 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 254 F C 2.136 177.784 175.800 -0.254 0.000 1.097 254 F CA 2.177 59.928 58.000 -0.414 0.000 1.264 254 F CB -0.572 38.519 39.000 0.151 0.000 1.001 254 F HN -0.190 nan 8.300 nan 0.000 0.479 255 L N -0.111 121.184 121.223 0.121 0.000 2.261 255 L HA -0.201 4.139 4.340 -0.001 0.000 0.216 255 L C 2.267 179.082 176.870 -0.092 0.000 1.114 255 L CA 1.625 56.486 54.840 0.035 0.000 0.777 255 L CB -1.142 40.961 42.059 0.074 0.000 0.910 255 L HN 0.337 nan 8.230 nan 0.000 0.440 256 T N -3.034 111.425 114.554 -0.159 0.000 3.129 256 T HA 0.148 4.497 4.350 -0.001 0.000 0.251 256 T C 0.730 175.288 174.700 -0.237 0.000 1.117 256 T CA -0.173 61.836 62.100 -0.151 0.000 1.034 256 T CB -0.266 68.552 68.868 -0.084 0.000 0.968 256 T HN 0.062 nan 8.240 nan 0.000 0.526 257 L N 2.545 123.524 121.223 -0.406 0.000 2.439 257 L HA 0.322 4.662 4.340 -0.001 0.000 0.269 257 L C -1.740 174.977 176.870 -0.256 0.000 1.179 257 L CA -2.176 52.415 54.840 -0.416 0.000 0.828 257 L CB 0.411 42.041 42.059 -0.716 0.000 1.106 257 L HN 0.020 nan 8.230 nan 0.000 0.467 258 P HA 0.230 nan 4.420 nan 0.000 0.230 258 P C -0.605 176.628 177.300 -0.112 0.000 1.791 258 P CA 0.235 63.270 63.100 -0.107 0.000 1.020 258 P CB -0.280 31.384 31.700 -0.059 0.000 1.977 259 I N 2.426 122.913 120.570 -0.137 0.000 2.378 259 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 259 I C 1.050 177.126 176.117 -0.069 0.000 0.992 259 I CA -1.237 59.996 61.300 -0.112 0.000 1.154 259 I CB 1.697 39.608 38.000 -0.148 0.000 1.315 259 I HN 0.068 nan 8.210 nan 0.000 0.448 260 K N 6.378 126.750 120.400 -0.047 0.000 2.469 260 K HA 0.149 4.468 4.320 -0.001 0.000 0.274 260 K C -2.217 174.369 176.600 -0.023 0.000 0.983 260 K CA -0.856 55.413 56.287 -0.030 0.000 0.974 260 K CB 0.267 32.754 32.500 -0.021 0.000 0.913 260 K HN 0.192 nan 8.250 nan 0.000 0.493 261 P HA -0.178 nan 4.420 nan 0.000 0.216 261 P C 0.189 177.485 177.300 -0.007 0.000 1.150 261 P CA 1.265 64.360 63.100 -0.008 0.000 0.837 261 P CB 0.102 31.800 31.700 -0.003 0.000 0.786 262 D N -0.808 119.585 120.400 -0.011 0.000 2.117 262 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 262 D C 2.043 178.326 176.300 -0.027 0.000 0.982 262 D CA 1.501 55.491 54.000 -0.016 0.000 0.828 262 D CB -0.866 39.926 40.800 -0.013 0.000 0.967 262 D HN 0.053 nan 8.370 nan 0.000 0.464 263 A N 0.395 123.200 122.820 -0.024 0.000 1.930 263 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 263 A C 2.118 179.697 177.584 -0.008 0.000 1.175 263 A CA 1.481 53.503 52.037 -0.025 0.000 0.627 263 A CB -0.507 18.476 19.000 -0.029 0.000 0.815 263 A HN 0.172 nan 8.150 nan 0.000 0.443 264 M N 0.117 119.718 119.600 0.002 0.000 2.108 264 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 264 M C 1.791 178.100 176.300 0.016 0.000 1.066 264 M CA 2.023 57.347 55.300 0.041 0.000 1.107 264 M CB -0.481 32.136 32.600 0.028 0.000 1.356 264 M HN 0.526 nan 8.290 nan 0.000 0.406 265 E N -0.353 119.826 120.200 -0.036 0.000 2.051 265 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 265 E C 2.041 178.429 176.600 -0.353 0.000 0.991 265 E CA 1.525 57.838 56.400 -0.146 0.000 0.799 265 E CB -0.099 29.549 29.700 -0.087 0.000 0.748 265 E HN 0.557 nan 8.360 nan 0.000 0.449 266 K N 0.354 120.640 120.400 -0.191 0.000 2.026 266 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 266 K C 2.177 178.718 176.600 -0.098 0.000 1.048 266 K CA 1.211 57.403 56.287 -0.159 0.000 0.929 266 K CB -0.148 32.305 32.500 -0.078 0.000 0.713 266 K HN 0.110 nan 8.250 nan 0.000 0.439 267 I N 1.075 121.635 120.570 -0.016 0.000 2.315 267 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 267 I C 2.106 178.277 176.117 0.091 0.000 1.117 267 I CA 1.060 62.407 61.300 0.080 0.000 1.404 267 I CB -0.157 37.958 38.000 0.190 0.000 1.071 267 I HN 0.117 nan 8.210 nan 0.000 0.419 268 L N 0.015 121.253 121.223 0.027 0.000 2.156 268 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 268 L C 2.256 179.164 176.870 0.063 0.000 1.095 268 L CA 1.378 56.193 54.840 -0.043 0.000 0.770 268 L CB -0.441 41.593 42.059 -0.042 0.000 0.914 268 L HN 0.570 nan 8.230 nan 0.000 0.439 269 H N -4.521 114.559 119.070 0.017 0.000 2.526 269 H HA 0.099 4.654 4.556 -0.001 0.000 0.181 269 H C 1.835 177.192 175.328 0.049 0.000 0.885 269 H CA 0.670 56.738 56.048 0.033 0.000 0.889 269 H CB -0.282 29.483 29.762 0.005 0.000 1.050 269 H HN 0.019 nan 8.280 nan 0.000 0.465 270 G N 2.175 110.764 108.800 -0.352 0.000 2.446 270 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 270 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 270 G C 1.373 176.269 174.900 -0.006 0.000 1.168 270 G CA 1.154 46.171 45.100 -0.138 0.000 0.771 270 G HN 0.351 nan 8.290 nan 0.000 0.551 271 N N 1.331 120.032 118.700 0.003 0.000 2.084 271 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 271 N C 2.507 178.067 175.510 0.083 0.000 1.030 271 N CA 1.419 54.522 53.050 0.088 0.000 0.849 271 N CB -0.668 37.886 38.487 0.112 0.000 1.012 271 N HN 0.320 nan 8.380 nan 0.000 0.423 272 A N 1.424 124.291 122.820 0.077 0.000 1.877 272 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 272 A C 2.113 179.752 177.584 0.092 0.000 1.186 272 A CA 1.399 53.523 52.037 0.144 0.000 0.620 272 A CB -0.603 18.571 19.000 0.290 0.000 0.822 272 A HN 0.322 nan 8.150 nan 0.000 0.443 273 E N -0.863 119.388 120.200 0.084 0.000 2.070 273 E HA -0.264 4.086 4.350 -0.001 0.000 0.197 273 E C 2.336 178.962 176.600 0.044 0.000 1.004 273 E CA 1.483 57.920 56.400 0.062 0.000 0.805 273 E CB -0.184 29.580 29.700 0.106 0.000 0.744 273 E HN 0.589 nan 8.360 nan 0.000 0.451 274 R N 0.701 121.232 120.500 0.053 0.000 2.073 274 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 274 R C 2.496 178.813 176.300 0.027 0.000 1.134 274 R CA 1.078 57.207 56.100 0.049 0.000 0.952 274 R CB -0.288 30.055 30.300 0.072 0.000 0.850 274 R HN 0.183 nan 8.270 nan 0.000 0.433 275 L N 0.668 121.891 121.223 -0.001 0.000 2.046 275 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 275 L C 2.086 178.944 176.870 -0.019 0.000 1.077 275 L CA 1.313 56.113 54.840 -0.066 0.000 0.747 275 L CB -0.101 41.836 42.059 -0.204 0.000 0.896 275 L HN 0.268 nan 8.230 nan 0.000 0.432 276 L N -0.734 120.482 121.223 -0.013 0.000 2.201 276 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 276 L C 2.633 179.501 176.870 -0.003 0.000 1.105 276 L CA 0.922 55.733 54.840 -0.048 0.000 0.775 276 L CB -0.701 41.232 42.059 -0.210 0.000 0.913 276 L HN 0.296 nan 8.230 nan 0.000 0.440 277 A N -0.435 122.392 122.820 0.012 0.000 1.975 277 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 277 A C 2.303 179.902 177.584 0.024 0.000 1.170 277 A CA 1.063 53.116 52.037 0.028 0.000 0.656 277 A CB -0.383 18.637 19.000 0.034 0.000 0.821 277 A HN 0.484 nan 8.150 nan 0.000 0.449 278 Q N 0.331 120.142 119.800 0.018 0.000 2.167 278 Q HA 0.050 4.390 4.340 -0.001 0.000 0.202 278 Q C 1.019 177.026 176.000 0.012 0.000 0.970 278 Q CA 0.807 56.620 55.803 0.016 0.000 0.855 278 Q CB -0.425 28.322 28.738 0.016 0.000 0.911 278 Q HN 0.491 nan 8.270 nan 0.000 0.438 279 A N 0.855 123.682 122.820 0.011 0.000 2.524 279 A HA 0.364 4.684 4.320 -0.001 0.000 0.271 279 A C 0.757 178.351 177.584 0.017 0.000 1.097 279 A CA 0.813 52.858 52.037 0.014 0.000 0.791 279 A CB -0.963 18.049 19.000 0.019 0.000 1.028 279 A HN 0.794 nan 8.150 nan 0.000 0.518 280 G N 2.617 111.422 108.800 0.009 0.000 2.455 280 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.169 280 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.169 280 G C -0.013 174.883 174.900 -0.006 0.000 1.074 280 G CA -0.452 44.650 45.100 0.003 0.000 0.796 280 G HN 0.745 nan 8.290 nan 0.000 0.489 281 R N 0.000 120.492 120.500 -0.014 0.000 2.786 281 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 281 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 281 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535