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 1v55_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.312 175.328 -0.026 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 4 Q N 2.041 121.491 119.800 -0.585 0.000 2.299 4 Q HA 0.341 4.681 4.340 -0.000 0.000 0.246 4 Q C -0.170 175.393 176.000 -0.728 0.000 0.935 4 Q CA -0.087 55.375 55.803 -0.569 0.000 0.887 4 Q CB 1.536 29.906 28.738 -0.614 0.000 1.223 4 Q HN 0.618 nan 8.270 nan 0.000 0.439 5 T N -1.451 112.842 114.554 -0.434 0.000 3.296 5 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 5 T C -0.625 173.978 174.700 -0.161 0.000 1.014 5 T CA -0.369 61.571 62.100 -0.267 0.000 0.920 5 T CB -0.505 68.296 68.868 -0.112 0.000 1.143 5 T HN 0.826 nan 8.240 nan 0.000 0.522 6 H N -1.478 117.562 119.070 -0.050 0.000 2.737 6 H HA 0.845 5.401 4.556 -0.000 0.000 0.358 6 H C 0.771 176.050 175.328 -0.082 0.000 1.187 6 H CA -0.986 55.050 56.048 -0.019 0.000 1.221 6 H CB 1.217 31.046 29.762 0.111 0.000 1.799 6 H HN -0.007 nan 8.280 nan 0.000 0.568 7 A N 0.314 123.111 122.820 -0.038 0.000 2.307 7 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 7 A C -0.565 176.951 177.584 -0.113 0.000 1.228 7 A CA -0.287 51.657 52.037 -0.156 0.000 0.857 7 A CB -0.946 17.894 19.000 -0.266 0.000 0.897 7 A HN 0.508 nan 8.150 nan 0.000 0.495 8 Y N -0.719 119.867 120.300 0.476 0.000 2.326 8 Y HA 0.303 4.853 4.550 -0.000 0.000 0.324 8 Y C 0.836 176.956 175.900 0.367 0.000 1.291 8 Y CA -0.560 57.718 58.100 0.298 0.000 1.348 8 Y CB 0.321 38.818 38.460 0.062 0.000 1.294 8 Y HN 0.326 nan 8.280 nan 0.000 0.525 9 H N 3.522 122.785 119.070 0.321 0.000 2.652 9 H HA 0.275 4.831 4.556 -0.000 0.000 0.298 9 H C -0.929 174.468 175.328 0.115 0.000 1.076 9 H CA -0.899 55.266 56.048 0.195 0.000 1.360 9 H CB 0.486 30.347 29.762 0.165 0.000 1.421 9 H HN 0.425 nan 8.280 nan 0.000 0.464 10 M N 6.464 126.143 119.600 0.132 0.000 2.069 10 M HA 0.127 4.607 4.480 -0.000 0.000 0.349 10 M C -0.443 175.704 176.300 -0.255 0.000 1.194 10 M CA -0.690 54.585 55.300 -0.042 0.000 1.081 10 M CB 0.957 33.596 32.600 0.064 0.000 1.500 10 M HN 0.274 nan 8.290 nan 0.000 0.438 11 V N 4.477 124.142 119.914 -0.415 0.000 2.614 11 V HA 0.127 4.247 4.120 -0.000 0.000 0.291 11 V C 0.810 176.773 176.094 -0.218 0.000 1.049 11 V CA -0.690 61.352 62.300 -0.430 0.000 1.038 11 V CB 0.314 31.896 31.823 -0.401 0.000 0.980 11 V HN 0.772 nan 8.190 nan 0.000 0.481 12 N N 4.322 122.925 118.700 -0.161 0.000 2.441 12 N HA 0.173 4.913 4.740 -0.000 0.000 0.251 12 N C -2.506 172.904 175.510 -0.168 0.000 1.242 12 N CA -1.010 51.967 53.050 -0.122 0.000 0.898 12 N CB 0.211 38.648 38.487 -0.083 0.000 1.100 12 N HN 0.514 nan 8.380 nan 0.000 0.443 13 P HA -0.033 nan 4.420 nan 0.000 0.262 13 P C -0.930 176.206 177.300 -0.273 0.000 1.182 13 P CA 0.469 63.454 63.100 -0.192 0.000 0.761 13 P CB 0.641 32.251 31.700 -0.151 0.000 0.795 14 S N 3.346 118.833 115.700 -0.355 0.000 2.513 14 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 14 S C -1.741 172.489 174.600 -0.616 0.000 1.087 14 S CA -1.586 56.280 58.200 -0.556 0.000 1.012 14 S CB 1.051 63.889 63.200 -0.604 0.000 1.044 14 S HN 0.282 nan 8.310 nan 0.000 0.485 15 P HA 0.135 nan 4.420 nan 0.000 0.240 15 P C 0.745 177.763 177.300 -0.469 0.000 1.190 15 P CA 0.215 62.904 63.100 -0.684 0.000 0.781 15 P CB -0.002 31.203 31.700 -0.824 0.000 0.931 16 W N 1.124 122.280 121.300 -0.240 0.000 2.358 16 W HA -0.051 4.609 4.660 -0.000 0.000 0.303 16 W C -0.575 175.876 176.519 -0.113 0.000 1.208 16 W CA 0.122 57.346 57.345 -0.203 0.000 1.274 16 W CB -2.283 26.973 29.460 -0.339 0.000 1.138 16 W HN 0.127 nan 8.180 nan 0.000 0.515 17 P HA -0.210 nan 4.420 nan 0.000 0.215 17 P C 1.758 179.126 177.300 0.113 0.000 1.153 17 P CA 1.357 64.503 63.100 0.077 0.000 0.853 17 P CB -0.198 31.450 31.700 -0.086 0.000 0.788 18 L N -0.369 120.871 121.223 0.029 0.000 2.044 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 18 L C 2.218 179.141 176.870 0.087 0.000 1.075 18 L CA 2.509 57.370 54.840 0.036 0.000 0.747 18 L CB -1.808 40.240 42.059 -0.019 0.000 0.903 18 L HN 0.045 nan 8.230 nan 0.000 0.435 19 T N -3.625 111.013 114.554 0.141 0.000 2.833 19 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 19 T C 1.940 176.736 174.700 0.160 0.000 1.054 19 T CA 0.926 63.132 62.100 0.176 0.000 1.135 19 T CB -1.372 67.676 68.868 0.301 0.000 0.869 19 T HN 0.396 nan 8.240 nan 0.000 0.466 20 G N 1.219 110.142 108.800 0.205 0.000 2.402 20 G HA2 0.118 4.078 3.960 -0.000 0.000 0.216 20 G HA3 0.118 4.078 3.960 -0.000 0.000 0.216 20 G C 1.917 176.881 174.900 0.106 0.000 1.162 20 G CA 0.714 45.911 45.100 0.162 0.000 0.777 20 G HN 0.725 nan 8.290 nan 0.000 0.539 21 A N 0.554 123.441 122.820 0.111 0.000 1.898 21 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 21 A C 2.420 180.041 177.584 0.062 0.000 1.181 21 A CA 1.152 53.236 52.037 0.078 0.000 0.620 21 A CB -0.374 18.669 19.000 0.071 0.000 0.819 21 A HN 0.346 nan 8.150 nan 0.000 0.442 22 L N 0.441 121.702 121.223 0.063 0.000 2.093 22 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 22 L C 2.980 179.878 176.870 0.048 0.000 1.085 22 L CA 1.496 56.367 54.840 0.051 0.000 0.755 22 L CB -0.498 41.591 42.059 0.050 0.000 0.904 22 L HN 0.610 nan 8.230 nan 0.000 0.435 23 S N 0.087 115.819 115.700 0.052 0.000 2.423 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 23 S C 2.141 176.762 174.600 0.035 0.000 1.014 23 S CA 0.757 58.980 58.200 0.039 0.000 0.965 23 S CB -0.316 62.905 63.200 0.034 0.000 0.785 23 S HN 0.340 nan 8.310 nan 0.000 0.495 24 A N 1.875 124.719 122.820 0.041 0.000 1.898 24 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 24 A C 2.213 179.826 177.584 0.047 0.000 1.181 24 A CA 1.467 53.529 52.037 0.043 0.000 0.620 24 A CB -0.853 18.175 19.000 0.046 0.000 0.819 24 A HN 0.546 nan 8.150 nan 0.000 0.442 25 L N -0.107 121.144 121.223 0.047 0.000 2.046 25 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 25 L C 2.217 179.114 176.870 0.046 0.000 1.077 25 L CA 1.663 56.532 54.840 0.048 0.000 0.747 25 L CB -0.443 41.641 42.059 0.043 0.000 0.896 25 L HN 0.395 nan 8.230 nan 0.000 0.432 26 L N -1.446 119.799 121.223 0.038 0.000 2.093 26 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 26 L C 2.549 179.435 176.870 0.027 0.000 1.085 26 L CA 1.516 56.374 54.840 0.031 0.000 0.755 26 L CB -0.521 41.552 42.059 0.023 0.000 0.904 26 L HN 0.342 nan 8.230 nan 0.000 0.435 27 M N -0.535 119.081 119.600 0.026 0.000 2.156 27 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 27 M C 2.464 178.785 176.300 0.034 0.000 1.067 27 M CA 2.155 57.465 55.300 0.018 0.000 1.131 27 M CB -0.573 32.039 32.600 0.021 0.000 1.368 27 M HN 0.415 nan 8.290 nan 0.000 0.416 28 T N -2.158 112.430 114.554 0.057 0.000 2.812 28 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 28 T C 1.906 176.662 174.700 0.093 0.000 1.042 28 T CA 1.579 63.728 62.100 0.081 0.000 1.140 28 T CB -0.541 68.382 68.868 0.091 0.000 0.870 28 T HN 0.213 nan 8.240 nan 0.000 0.445 29 S N 1.647 117.398 115.700 0.085 0.000 2.368 29 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 29 S C 2.463 177.129 174.600 0.109 0.000 1.030 29 S CA 1.122 59.383 58.200 0.100 0.000 0.999 29 S CB -1.183 62.061 63.200 0.074 0.000 0.844 29 S HN 0.762 nan 8.310 nan 0.000 0.459 30 G N 1.747 110.588 108.800 0.069 0.000 2.446 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 30 G C 1.347 176.281 174.900 0.057 0.000 1.168 30 G CA 0.677 45.808 45.100 0.052 0.000 0.771 30 G HN 0.426 nan 8.290 nan 0.000 0.551 31 L N 0.461 121.686 121.223 0.003 0.000 2.083 31 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 31 L C 3.223 180.018 176.870 -0.124 0.000 1.083 31 L CA 1.609 56.359 54.840 -0.150 0.000 0.752 31 L CB -0.677 41.276 42.059 -0.176 0.000 0.899 31 L HN 0.217 nan 8.230 nan 0.000 0.433 32 T N -0.795 113.837 114.554 0.131 0.000 2.708 32 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 32 T C 1.820 176.754 174.700 0.390 0.000 1.037 32 T CA 1.313 63.612 62.100 0.333 0.000 1.146 32 T CB -0.179 68.894 68.868 0.341 0.000 0.865 32 T HN 0.092 nan 8.240 nan 0.000 0.435 33 M N -0.094 119.724 119.600 0.363 0.000 2.159 33 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 33 M C 1.744 178.268 176.300 0.372 0.000 1.063 33 M CA 1.093 56.666 55.300 0.454 0.000 1.110 33 M CB -0.569 32.207 32.600 0.293 0.000 1.374 33 M HN 0.461 nan 8.290 nan 0.000 0.411 34 W N -0.418 120.904 121.300 0.037 0.000 2.407 34 W HA -0.142 4.518 4.660 -0.000 0.000 0.305 34 W C 1.657 178.195 176.519 0.033 0.000 1.196 34 W CA 1.297 58.627 57.345 -0.024 0.000 1.311 34 W CB -0.739 28.620 29.460 -0.168 0.000 1.135 34 W HN 0.174 nan 8.180 nan 0.000 0.514 35 F N -0.638 119.205 119.950 -0.178 0.000 2.293 35 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 35 F C 2.457 177.820 175.800 -0.728 0.000 1.086 35 F CA 1.729 59.392 58.000 -0.562 0.000 1.375 35 F CB -1.101 37.583 39.000 -0.528 0.000 1.045 35 F HN 0.080 nan 8.300 nan 0.000 0.516 36 H N -3.702 115.299 119.070 -0.114 0.000 2.800 36 H HA 0.190 4.746 4.556 -0.000 0.000 0.257 36 H C 0.603 175.529 175.328 -0.669 0.000 0.967 36 H CA 0.432 56.169 56.048 -0.518 0.000 1.192 36 H CB 0.096 29.291 29.762 -0.945 0.000 1.441 36 H HN 0.117 nan 8.280 nan 0.000 0.461 37 F N 1.165 121.233 119.950 0.196 0.000 2.855 37 F HA 0.208 4.735 4.527 -0.000 0.000 0.317 37 F C 0.641 176.512 175.800 0.119 0.000 1.169 37 F CA -0.936 57.147 58.000 0.137 0.000 1.299 37 F CB -0.342 38.735 39.000 0.128 0.000 0.962 37 F HN -0.130 nan 8.300 nan 0.000 0.506 38 N N 1.844 120.648 118.700 0.172 0.000 2.770 38 N HA -0.273 4.467 4.740 -0.000 0.000 0.283 38 N C -0.545 175.104 175.510 0.231 0.000 1.009 38 N CA 0.748 53.900 53.050 0.169 0.000 0.828 38 N CB -0.511 38.038 38.487 0.103 0.000 0.939 38 N HN 0.291 nan 8.380 nan 0.000 0.580 39 S N 0.988 116.864 115.700 0.292 0.000 2.543 39 S HA 0.536 5.005 4.470 -0.000 0.000 0.271 39 S C 0.365 175.095 174.600 0.217 0.000 1.148 39 S CA -0.741 57.594 58.200 0.225 0.000 0.914 39 S CB 0.948 64.256 63.200 0.180 0.000 1.096 39 S HN 0.313 nan 8.310 nan 0.000 0.471 40 M N 2.756 122.414 119.600 0.096 0.000 2.346 40 M HA 0.109 4.589 4.480 -0.000 0.000 0.280 40 M C 1.288 177.559 176.300 -0.048 0.000 1.075 40 M CA -0.014 55.254 55.300 -0.053 0.000 0.989 40 M CB 0.038 32.513 32.600 -0.209 0.000 1.447 40 M HN 0.665 nan 8.290 nan 0.000 0.511 41 T N 1.490 116.048 114.554 0.007 0.000 2.622 41 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 41 T C 1.777 176.474 174.700 -0.005 0.000 1.047 41 T CA 1.324 63.425 62.100 0.002 0.000 1.159 41 T CB -0.181 68.700 68.868 0.021 0.000 0.863 41 T HN 0.355 nan 8.240 nan 0.000 0.422 42 L N 0.221 121.452 121.223 0.014 0.000 2.012 42 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 42 L C 2.503 179.367 176.870 -0.010 0.000 1.073 42 L CA 0.926 55.774 54.840 0.013 0.000 0.748 42 L CB -0.481 41.601 42.059 0.038 0.000 0.891 42 L HN 0.226 nan 8.230 nan 0.000 0.431 43 L N -0.726 120.477 121.223 -0.035 0.000 2.012 43 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 43 L C 2.509 179.325 176.870 -0.090 0.000 1.073 43 L CA 1.889 56.680 54.840 -0.083 0.000 0.748 43 L CB -0.461 41.493 42.059 -0.175 0.000 0.891 43 L HN 0.185 nan 8.230 nan 0.000 0.431 44 M N -0.848 118.695 119.600 -0.094 0.000 2.080 44 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 44 M C 2.409 178.680 176.300 -0.049 0.000 1.068 44 M CA 1.809 57.061 55.300 -0.080 0.000 1.109 44 M CB -1.091 31.466 32.600 -0.072 0.000 1.342 44 M HN 0.289 nan 8.290 nan 0.000 0.405 45 I N -0.544 120.007 120.570 -0.031 0.000 2.252 45 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 45 I C 2.568 178.678 176.117 -0.012 0.000 1.102 45 I CA 1.289 62.580 61.300 -0.016 0.000 1.385 45 I CB -0.989 37.009 38.000 -0.004 0.000 1.064 45 I HN 0.325 nan 8.210 nan 0.000 0.414 46 G N 1.160 109.952 108.800 -0.013 0.000 2.421 46 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 46 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 46 G C 1.718 176.611 174.900 -0.012 0.000 1.171 46 G CA 0.546 45.643 45.100 -0.006 0.000 0.775 46 G HN 0.257 nan 8.290 nan 0.000 0.543 47 L N 0.444 121.650 121.223 -0.029 0.000 2.083 47 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 47 L C 3.209 180.064 176.870 -0.026 0.000 1.083 47 L CA 1.541 56.363 54.840 -0.031 0.000 0.752 47 L CB -0.684 41.344 42.059 -0.052 0.000 0.899 47 L HN 0.197 nan 8.230 nan 0.000 0.433 48 T N -1.256 113.281 114.554 -0.027 0.000 2.737 48 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 48 T C 1.925 176.615 174.700 -0.018 0.000 1.038 48 T CA 1.965 64.050 62.100 -0.026 0.000 1.144 48 T CB -0.417 68.436 68.868 -0.025 0.000 0.866 48 T HN 0.555 nan 8.240 nan 0.000 0.434 49 T N 0.615 115.166 114.554 -0.005 0.000 2.915 49 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 49 T C 1.847 176.548 174.700 0.001 0.000 1.071 49 T CA 1.424 63.529 62.100 0.009 0.000 1.132 49 T CB -0.513 68.372 68.868 0.028 0.000 0.878 49 T HN 0.337 nan 8.240 nan 0.000 0.479 50 N N 0.805 119.501 118.700 -0.007 0.000 2.106 50 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 50 N C 1.977 177.464 175.510 -0.039 0.000 1.029 50 N CA 1.306 54.344 53.050 -0.020 0.000 0.848 50 N CB -0.331 38.147 38.487 -0.014 0.000 1.007 50 N HN 0.166 nan 8.380 nan 0.000 0.423 51 M N 0.242 119.827 119.600 -0.024 0.000 2.117 51 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 51 M C 2.065 178.357 176.300 -0.014 0.000 1.065 51 M CA 1.105 56.398 55.300 -0.012 0.000 1.114 51 M CB -1.254 31.337 32.600 -0.014 0.000 1.361 51 M HN 0.252 nan 8.290 nan 0.000 0.408 52 L N -0.694 120.508 121.223 -0.035 0.000 2.046 52 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 52 L C 2.462 179.246 176.870 -0.143 0.000 1.077 52 L CA 1.329 56.138 54.840 -0.052 0.000 0.747 52 L CB -1.027 41.004 42.059 -0.046 0.000 0.896 52 L HN 0.311 nan 8.230 nan 0.000 0.432 53 T N -0.347 114.125 114.554 -0.137 0.000 2.674 53 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 53 T C 1.944 176.472 174.700 -0.287 0.000 1.039 53 T CA 1.497 63.482 62.100 -0.192 0.000 1.150 53 T CB -0.186 68.681 68.868 -0.000 0.000 0.864 53 T HN 0.216 nan 8.240 nan 0.000 0.427 54 M N -0.215 119.217 119.600 -0.280 0.000 2.108 54 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 54 M C 2.231 178.388 176.300 -0.238 0.000 1.066 54 M CA 1.774 56.776 55.300 -0.497 0.000 1.107 54 M CB -0.550 31.860 32.600 -0.316 0.000 1.356 54 M HN 0.278 nan 8.290 nan 0.000 0.406 55 Y N 1.445 121.650 120.300 -0.159 0.000 2.070 55 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 55 Y C 2.351 178.160 175.900 -0.152 0.000 1.148 55 Y CA 2.074 60.128 58.100 -0.078 0.000 1.125 55 Y CB -0.524 37.879 38.460 -0.094 0.000 0.975 55 Y HN 0.246 nan 8.280 nan 0.000 0.492 56 Q N -1.219 118.292 119.800 -0.481 0.000 2.119 56 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 56 Q C 2.121 177.743 176.000 -0.630 0.000 0.972 56 Q CA 1.420 56.780 55.803 -0.739 0.000 0.847 56 Q CB -0.599 27.385 28.738 -1.256 0.000 0.903 56 Q HN 0.661 nan 8.270 nan 0.000 0.433 57 W N 0.275 121.068 121.300 -0.845 0.000 2.354 57 W HA -0.194 4.466 4.660 -0.000 0.000 0.315 57 W C 1.271 177.643 176.519 -0.245 0.000 1.206 57 W CA 1.070 58.133 57.345 -0.470 0.000 1.290 57 W CB -0.495 28.636 29.460 -0.547 0.000 1.152 57 W HN 0.300 nan 8.180 nan 0.000 0.489 58 W N 0.823 122.168 121.300 0.074 0.000 2.467 58 W HA -0.055 4.605 4.660 -0.000 0.000 0.275 58 W C 2.464 178.941 176.519 -0.069 0.000 1.239 58 W CA 1.115 58.458 57.345 -0.005 0.000 1.266 58 W CB -1.237 28.148 29.460 -0.125 0.000 1.112 58 W HN 0.043 nan 8.180 nan 0.000 0.576 59 R N 0.979 121.460 120.500 -0.032 0.000 2.073 59 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 59 R C 1.484 177.791 176.300 0.011 0.000 1.134 59 R CA 2.111 58.127 56.100 -0.139 0.000 0.952 59 R CB -0.413 29.637 30.300 -0.417 0.000 0.850 59 R HN -0.071 nan 8.270 nan 0.000 0.433 60 D N 0.023 120.466 120.400 0.072 0.000 2.178 60 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 60 D C 1.932 178.329 176.300 0.162 0.000 0.974 60 D CA 0.930 55.016 54.000 0.143 0.000 0.841 60 D CB -0.059 40.863 40.800 0.202 0.000 0.953 60 D HN 0.099 nan 8.370 nan 0.000 0.478 61 V N 0.981 121.035 119.914 0.234 0.000 2.515 61 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 61 V C 2.399 178.536 176.094 0.073 0.000 1.058 61 V CA 0.974 63.434 62.300 0.268 0.000 1.064 61 V CB -0.274 31.809 31.823 0.433 0.000 0.675 61 V HN 0.199 nan 8.190 nan 0.000 0.461 62 I N -0.485 120.083 120.570 -0.004 0.000 2.252 62 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 62 I C 2.724 178.553 176.117 -0.480 0.000 1.102 62 I CA 1.378 62.539 61.300 -0.231 0.000 1.385 62 I CB -0.374 37.519 38.000 -0.179 0.000 1.064 62 I HN 0.199 nan 8.210 nan 0.000 0.414 63 R N 0.814 121.175 120.500 -0.231 0.000 2.081 63 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 63 R C 2.111 178.398 176.300 -0.023 0.000 1.131 63 R CA 1.528 57.596 56.100 -0.052 0.000 0.960 63 R CB -0.324 30.088 30.300 0.187 0.000 0.856 63 R HN 0.427 nan 8.270 nan 0.000 0.436 64 E N 0.007 120.219 120.200 0.020 0.000 2.204 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 64 E C 1.936 178.475 176.600 -0.100 0.000 0.989 64 E CA 1.511 57.972 56.400 0.102 0.000 0.824 64 E CB 0.161 29.998 29.700 0.227 0.000 0.756 64 E HN 0.383 nan 8.360 nan 0.000 0.477 65 S N -0.458 115.019 115.700 -0.372 0.000 2.541 65 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 65 S C 2.172 176.508 174.600 -0.440 0.000 1.025 65 S CA 0.596 58.431 58.200 -0.608 0.000 0.917 65 S CB -0.383 62.193 63.200 -1.040 0.000 0.859 65 S HN 0.003 nan 8.310 nan 0.000 0.584 66 T N 1.958 116.189 114.554 -0.537 0.000 2.746 66 T HA 0.123 4.473 4.350 -0.000 0.000 0.267 66 T C 1.372 175.908 174.700 -0.273 0.000 1.039 66 T CA 1.508 63.284 62.100 -0.539 0.000 1.142 66 T CB -0.562 67.749 68.868 -0.929 0.000 0.866 66 T HN 0.467 nan 8.240 nan 0.000 0.444 67 F N 0.734 120.563 119.950 -0.202 0.000 2.387 67 F HA 0.143 4.670 4.527 -0.000 0.000 0.294 67 F C 2.625 178.356 175.800 -0.115 0.000 1.093 67 F CA 0.121 58.035 58.000 -0.143 0.000 1.420 67 F CB 0.006 38.940 39.000 -0.110 0.000 1.086 67 F HN 0.081 nan 8.300 nan 0.000 0.531 68 Q N -0.203 119.619 119.800 0.038 0.000 2.317 68 Q HA 0.218 4.558 4.340 -0.000 0.000 0.220 68 Q C 1.282 177.119 176.000 -0.272 0.000 0.873 68 Q CA 0.437 56.201 55.803 -0.064 0.000 0.936 68 Q CB 1.246 30.015 28.738 0.051 0.000 1.105 68 Q HN 0.426 nan 8.270 nan 0.000 0.520 69 G N 1.191 109.856 108.800 -0.225 0.000 2.176 69 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 69 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 69 G C 0.330 175.080 174.900 -0.250 0.000 1.024 69 G CA 0.372 45.341 45.100 -0.218 0.000 0.755 69 G HN 0.451 nan 8.290 nan 0.000 0.507 70 H N -0.344 118.657 119.070 -0.115 0.000 2.547 70 H HA 0.030 4.586 4.556 -0.000 0.000 0.272 70 H C 0.837 176.217 175.328 0.087 0.000 0.989 70 H CA 0.787 56.752 56.048 -0.137 0.000 1.214 70 H CB 0.259 29.659 29.762 -0.604 0.000 1.389 70 H HN 0.720 nan 8.280 nan 0.000 0.577 71 H N 2.071 121.164 119.070 0.039 0.000 2.982 71 H HA 0.084 4.639 4.556 -0.000 0.000 0.261 71 H C 0.609 176.034 175.328 0.161 0.000 1.603 71 H CA -0.478 55.651 56.048 0.135 0.000 1.398 71 H CB 0.246 30.148 29.762 0.233 0.000 1.693 71 H HN 0.216 nan 8.280 nan 0.000 0.535 72 T N -0.374 114.282 114.554 0.171 0.000 2.788 72 T HA 0.036 4.386 4.350 -0.000 0.000 0.287 72 T C -1.490 173.223 174.700 0.021 0.000 1.007 72 T CA -1.824 60.321 62.100 0.075 0.000 1.005 72 T CB 1.170 70.041 68.868 0.006 0.000 1.012 72 T HN 0.137 nan 8.240 nan 0.000 0.530 73 P HA -0.062 nan 4.420 nan 0.000 0.217 73 P C 1.587 178.858 177.300 -0.049 0.000 1.148 73 P CA 1.507 64.571 63.100 -0.059 0.000 0.828 73 P CB -0.314 31.358 31.700 -0.048 0.000 0.783 74 A N -0.891 121.894 122.820 -0.059 0.000 1.930 74 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 74 A C 2.305 179.936 177.584 0.077 0.000 1.175 74 A CA 1.556 53.579 52.037 -0.023 0.000 0.627 74 A CB -1.551 17.281 19.000 -0.280 0.000 0.815 74 A HN 0.033 nan 8.150 nan 0.000 0.443 75 V N -0.215 119.718 119.914 0.032 0.000 2.358 75 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 75 V C 2.651 178.679 176.094 -0.110 0.000 1.047 75 V CA 2.155 64.474 62.300 0.032 0.000 1.035 75 V CB -0.678 31.148 31.823 0.005 0.000 0.658 75 V HN 0.700 nan 8.190 nan 0.000 0.452 76 Q N -0.447 119.274 119.800 -0.131 0.000 2.119 76 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 76 Q C 2.430 178.254 176.000 -0.293 0.000 0.972 76 Q CA 1.179 56.837 55.803 -0.241 0.000 0.847 76 Q CB -0.016 28.600 28.738 -0.204 0.000 0.903 76 Q HN 0.395 nan 8.270 nan 0.000 0.433 77 K N -0.335 119.982 120.400 -0.139 0.000 2.057 77 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 77 K C 1.891 178.468 176.600 -0.038 0.000 1.049 77 K CA 1.351 57.574 56.287 -0.107 0.000 0.931 77 K CB -0.435 32.079 32.500 0.023 0.000 0.714 77 K HN 0.344 nan 8.250 nan 0.000 0.440 78 G N 1.105 109.952 108.800 0.078 0.000 2.402 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 78 G C 1.684 176.624 174.900 0.067 0.000 1.162 78 G CA 0.385 45.592 45.100 0.179 0.000 0.777 78 G HN 0.216 nan 8.290 nan 0.000 0.539 79 L N -0.198 120.940 121.223 -0.143 0.000 2.131 79 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 79 L C 3.166 179.853 176.870 -0.306 0.000 1.092 79 L CA 0.846 55.533 54.840 -0.255 0.000 0.759 79 L CB -0.267 41.495 42.059 -0.495 0.000 0.903 79 L HN 0.159 nan 8.230 nan 0.000 0.435 80 R N -1.121 119.124 120.500 -0.425 0.000 2.073 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 80 R C 2.321 178.739 176.300 0.197 0.000 1.134 80 R CA 1.643 57.735 56.100 -0.013 0.000 0.952 80 R CB -0.540 29.723 30.300 -0.060 0.000 0.850 80 R HN 0.230 nan 8.270 nan 0.000 0.433 81 Y N 0.272 120.654 120.300 0.137 0.000 2.181 81 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 81 Y C 2.633 178.630 175.900 0.162 0.000 1.146 81 Y CA 1.439 59.617 58.100 0.129 0.000 1.164 81 Y CB -1.010 37.494 38.460 0.073 0.000 0.982 81 Y HN 0.186 nan 8.280 nan 0.000 0.515 82 G N -0.650 108.338 108.800 0.313 0.000 2.440 82 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 82 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 82 G C 1.691 176.791 174.900 0.333 0.000 1.154 82 G CA 1.294 46.554 45.100 0.267 0.000 0.767 82 G HN 0.313 nan 8.290 nan 0.000 0.552 83 M N 0.327 120.180 119.600 0.422 0.000 2.156 83 M HA 0.227 4.707 4.480 -0.000 0.000 0.264 83 M C 2.331 178.937 176.300 0.509 0.000 1.067 83 M CA 1.009 56.627 55.300 0.531 0.000 1.131 83 M CB -0.337 32.692 32.600 0.716 0.000 1.368 83 M HN 0.226 nan 8.290 nan 0.000 0.416 84 I N -0.525 120.301 120.570 0.426 0.000 2.179 84 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 84 I C 2.055 178.286 176.117 0.190 0.000 1.088 84 I CA 1.288 62.722 61.300 0.223 0.000 1.357 84 I CB -0.480 37.584 38.000 0.106 0.000 1.051 84 I HN 0.292 nan 8.210 nan 0.000 0.409 85 L N -0.557 120.802 121.223 0.227 0.000 2.083 85 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 85 L C 2.541 179.522 176.870 0.184 0.000 1.083 85 L CA 1.235 56.181 54.840 0.176 0.000 0.752 85 L CB -0.661 41.504 42.059 0.176 0.000 0.899 85 L HN 0.199 nan 8.230 nan 0.000 0.433 86 F N 0.973 120.991 119.950 0.115 0.000 2.102 86 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 86 F C 2.291 178.120 175.800 0.049 0.000 1.105 86 F CA 1.487 59.545 58.000 0.096 0.000 1.239 86 F CB -0.219 38.858 39.000 0.128 0.000 0.991 86 F HN -0.121 nan 8.300 nan 0.000 0.474 87 I N 0.092 120.665 120.570 0.006 0.000 2.208 87 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 87 I C 2.421 178.355 176.117 -0.306 0.000 1.097 87 I CA 1.443 62.569 61.300 -0.289 0.000 1.363 87 I CB -0.503 37.434 38.000 -0.105 0.000 1.051 87 I HN 0.181 nan 8.210 nan 0.000 0.413 88 I N 0.595 121.097 120.570 -0.113 0.000 2.208 88 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 88 I C 2.789 178.867 176.117 -0.065 0.000 1.097 88 I CA 1.855 63.117 61.300 -0.063 0.000 1.363 88 I CB -0.403 37.593 38.000 -0.006 0.000 1.051 88 I HN 0.346 nan 8.210 nan 0.000 0.413 89 S N 0.255 115.896 115.700 -0.099 0.000 2.399 89 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 89 S C 1.804 176.360 174.600 -0.073 0.000 1.022 89 S CA 0.933 59.086 58.200 -0.078 0.000 0.983 89 S CB -0.333 62.813 63.200 -0.090 0.000 0.803 89 S HN 0.422 nan 8.310 nan 0.000 0.480 90 E N 0.963 121.042 120.200 -0.201 0.000 2.107 90 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 90 E C 2.302 179.105 176.600 0.338 0.000 0.982 90 E CA 0.955 57.348 56.400 -0.010 0.000 0.809 90 E CB -0.435 29.091 29.700 -0.290 0.000 0.756 90 E HN 0.472 nan 8.360 nan 0.000 0.459 91 V N 1.847 121.871 119.914 0.183 0.000 2.343 91 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 91 V C 2.417 178.665 176.094 0.257 0.000 1.051 91 V CA 1.136 63.617 62.300 0.301 0.000 1.036 91 V CB -0.359 31.536 31.823 0.120 0.000 0.654 91 V HN 0.258 nan 8.190 nan 0.000 0.451 92 L N -1.190 120.132 121.223 0.166 0.000 2.141 92 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 92 L C 2.307 179.291 176.870 0.189 0.000 1.094 92 L CA 2.042 56.968 54.840 0.143 0.000 0.763 92 L CB -1.190 40.923 42.059 0.091 0.000 0.908 92 L HN 0.403 nan 8.230 nan 0.000 0.437 93 F N 0.315 120.290 119.950 0.041 0.000 2.102 93 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 93 F C 2.352 178.144 175.800 -0.013 0.000 1.105 93 F CA 1.415 59.378 58.000 -0.062 0.000 1.239 93 F CB -0.564 38.366 39.000 -0.117 0.000 0.991 93 F HN -0.071 nan 8.300 nan 0.000 0.474 94 F N 0.154 120.252 119.950 0.248 0.000 2.234 94 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 94 F C 2.503 178.512 175.800 0.348 0.000 1.087 94 F CA 1.742 59.927 58.000 0.309 0.000 1.340 94 F CB -1.093 38.126 39.000 0.366 0.000 1.031 94 F HN -0.137 nan 8.300 nan 0.000 0.500 95 T N -0.618 114.164 114.554 0.379 0.000 2.759 95 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 95 T C 2.327 177.188 174.700 0.268 0.000 1.042 95 T CA 1.444 63.721 62.100 0.296 0.000 1.140 95 T CB -0.936 68.025 68.868 0.154 0.000 0.864 95 T HN 0.470 nan 8.240 nan 0.000 0.455 96 G N 0.238 109.048 108.800 0.016 0.000 2.422 96 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G C 1.183 175.926 174.900 -0.261 0.000 1.146 96 G CA 0.385 45.371 45.100 -0.190 0.000 0.769 96 G HN 0.465 nan 8.290 nan 0.000 0.547 97 F N -0.235 119.684 119.950 -0.051 0.000 2.259 97 F HA 0.235 4.762 4.527 -0.000 0.000 0.298 97 F C 2.225 178.025 175.800 0.000 0.000 1.088 97 F CA 0.219 58.163 58.000 -0.094 0.000 1.358 97 F CB -0.480 38.379 39.000 -0.236 0.000 1.040 97 F HN 0.054 nan 8.300 nan 0.000 0.505 98 F N -1.514 118.623 119.950 0.311 0.000 2.186 98 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 98 F C 2.266 178.324 175.800 0.430 0.000 1.090 98 F CA 0.995 59.191 58.000 0.326 0.000 1.307 98 F CB -0.743 38.427 39.000 0.283 0.000 1.019 98 F HN 0.045 nan 8.300 nan 0.000 0.489 99 W N 1.277 122.760 121.300 0.305 0.000 2.355 99 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 99 W C 2.379 178.987 176.519 0.148 0.000 1.206 99 W CA 1.888 59.349 57.345 0.194 0.000 1.284 99 W CB -1.043 28.455 29.460 0.063 0.000 1.145 99 W HN -0.003 nan 8.180 nan 0.000 0.502 100 A N 0.018 123.021 122.820 0.304 0.000 1.908 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 100 A C 2.041 179.734 177.584 0.182 0.000 1.181 100 A CA 1.780 53.905 52.037 0.147 0.000 0.627 100 A CB -1.596 17.448 19.000 0.072 0.000 0.818 100 A HN 0.332 nan 8.150 nan 0.000 0.445 101 F N -0.647 119.326 119.950 0.038 0.000 2.075 101 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 101 F C 2.132 177.818 175.800 -0.190 0.000 1.113 101 F CA 1.749 59.664 58.000 -0.141 0.000 1.218 101 F CB -0.633 38.181 39.000 -0.310 0.000 0.984 101 F HN 0.318 nan 8.300 nan 0.000 0.472 102 Y N -1.067 119.164 120.300 -0.115 0.000 2.293 102 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 102 Y C 2.661 178.442 175.900 -0.199 0.000 1.137 102 Y CA 1.648 59.587 58.100 -0.269 0.000 1.202 102 Y CB -0.708 37.702 38.460 -0.084 0.000 0.990 102 Y HN 0.267 nan 8.280 nan 0.000 0.537 103 H N -0.619 118.493 119.070 0.068 0.000 2.321 103 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 103 H C 2.208 177.485 175.328 -0.085 0.000 1.087 103 H CA 2.059 58.143 56.048 0.060 0.000 1.319 103 H CB -0.024 29.826 29.762 0.146 0.000 1.379 103 H HN 0.097 nan 8.280 nan 0.000 0.501 104 S N -0.667 114.967 115.700 -0.110 0.000 2.371 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 104 S C 2.344 176.634 174.600 -0.516 0.000 1.029 104 S CA 1.048 59.125 58.200 -0.205 0.000 0.978 104 S CB -0.285 62.842 63.200 -0.123 0.000 0.833 104 S HN 0.697 nan 8.310 nan 0.000 0.466 105 S N 1.854 116.944 115.700 -1.017 0.000 2.414 105 S HA 0.156 4.626 4.470 -0.000 0.000 0.227 105 S C 1.713 175.990 174.600 -0.539 0.000 1.022 105 S CA 0.428 57.782 58.200 -1.410 0.000 0.958 105 S CB -0.586 61.291 63.200 -2.205 0.000 0.797 105 S HN 0.395 nan 8.310 nan 0.000 0.493 106 L N 0.782 121.843 121.223 -0.270 0.000 2.395 106 L HA 0.276 4.616 4.340 -0.000 0.000 0.218 106 L C 1.259 178.073 176.870 -0.094 0.000 1.130 106 L CA 0.717 55.519 54.840 -0.065 0.000 0.826 106 L CB -0.277 41.766 42.059 -0.026 0.000 0.941 106 L HN 0.489 nan 8.230 nan 0.000 0.451 107 A N 0.091 122.820 122.820 -0.151 0.000 3.266 107 A HA 0.489 4.809 4.320 -0.000 0.000 0.310 107 A C -2.532 175.013 177.584 -0.065 0.000 1.066 107 A CA -0.947 51.026 52.037 -0.107 0.000 0.839 107 A CB -0.177 18.728 19.000 -0.159 0.000 1.192 107 A HN -0.117 nan 8.150 nan 0.000 0.496 108 P HA 0.207 nan 4.420 nan 0.000 0.267 108 P C 0.734 178.068 177.300 0.056 0.000 1.205 108 P CA 0.525 63.682 63.100 0.095 0.000 0.765 108 P CB 0.764 32.567 31.700 0.172 0.000 0.828 109 T N 1.046 115.639 114.554 0.065 0.000 2.849 109 T HA 0.246 4.596 4.350 -0.000 0.000 0.284 109 T C -1.796 172.924 174.700 0.034 0.000 1.004 109 T CA -1.784 60.341 62.100 0.042 0.000 1.021 109 T CB 0.255 69.152 68.868 0.047 0.000 1.013 109 T HN 0.106 nan 8.240 nan 0.000 0.527 110 P HA -0.059 nan 4.420 nan 0.000 0.218 110 P C 1.124 178.428 177.300 0.006 0.000 1.148 110 P CA 0.956 64.062 63.100 0.010 0.000 0.822 110 P CB -0.000 31.703 31.700 0.006 0.000 0.784 111 E N -0.950 119.258 120.200 0.013 0.000 2.265 111 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 111 E C 1.580 178.178 176.600 -0.002 0.000 0.996 111 E CA 0.821 57.225 56.400 0.007 0.000 0.832 111 E CB -0.695 29.014 29.700 0.016 0.000 0.756 111 E HN 0.294 nan 8.360 nan 0.000 0.491 112 L N -1.556 119.671 121.223 0.006 0.000 2.567 112 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 112 L C 1.251 178.093 176.870 -0.046 0.000 1.119 112 L CA 0.399 55.228 54.840 -0.019 0.000 0.871 112 L CB 0.149 42.225 42.059 0.029 0.000 1.036 112 L HN 0.330 nan 8.230 nan 0.000 0.459 113 G N -0.607 108.177 108.800 -0.026 0.000 2.148 113 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.203 113 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.203 113 G C 0.848 175.737 174.900 -0.018 0.000 0.993 113 G CA -0.119 44.961 45.100 -0.034 0.000 0.661 113 G HN 0.528 nan 8.290 nan 0.000 0.518 114 G N -1.344 107.458 108.800 0.003 0.000 2.225 114 G HA2 0.030 3.990 3.960 -0.000 0.000 0.267 114 G HA3 0.030 3.990 3.960 -0.000 0.000 0.267 114 G C 1.057 175.971 174.900 0.022 0.000 1.024 114 G CA 1.446 46.555 45.100 0.015 0.000 0.784 114 G HN 2.442 nan 8.290 nan 0.000 0.507 115 C N -3.215 116.103 119.300 0.029 0.000 3.171 115 C HA 0.903 5.363 4.460 -0.000 0.000 0.308 115 C C -0.384 174.667 174.990 0.101 0.000 1.334 115 C CA -1.757 57.283 59.018 0.036 0.000 1.473 115 C CB 2.048 29.772 27.740 -0.027 0.000 1.866 115 C HN 0.799 nan 8.230 nan 0.000 0.465 116 W N 2.870 124.096 121.300 -0.123 0.000 2.781 116 W HA 0.551 5.211 4.660 -0.000 0.000 0.333 116 W C -2.518 173.896 176.519 -0.175 0.000 1.047 116 W CA -1.505 55.757 57.345 -0.139 0.000 1.236 116 W CB 1.998 31.368 29.460 -0.151 0.000 1.394 116 W HN 0.829 nan 8.180 nan 0.000 0.466 117 P HA 0.243 nan 4.420 nan 0.000 0.272 117 P C -2.581 174.261 177.300 -0.763 0.000 1.230 117 P CA -0.923 61.469 63.100 -1.180 0.000 0.788 117 P CB 0.195 31.268 31.700 -1.044 0.000 0.949 118 P HA 0.024 nan 4.420 nan 0.000 0.269 118 P C -0.064 176.985 177.300 -0.418 0.000 1.217 118 P CA 0.345 63.166 63.100 -0.465 0.000 0.783 118 P CB -0.033 31.411 31.700 -0.426 0.000 0.898 119 T N 1.715 116.107 114.554 -0.270 0.000 2.902 119 T HA 0.316 4.666 4.350 -0.000 0.000 0.301 119 T C 1.388 175.920 174.700 -0.280 0.000 1.012 119 T CA 1.560 63.518 62.100 -0.236 0.000 1.151 119 T CB -0.454 68.328 68.868 -0.143 0.000 0.946 119 T HN 0.820 nan 8.240 nan 0.000 0.542 120 G N 2.825 111.425 108.800 -0.333 0.000 2.176 120 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 120 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 120 G C 0.120 174.675 174.900 -0.575 0.000 0.979 120 G CA -0.515 44.376 45.100 -0.348 0.000 0.641 120 G HN 0.630 nan 8.290 nan 0.000 0.530 121 I N 2.124 122.251 120.570 -0.739 0.000 2.354 121 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 121 I C -0.332 175.212 176.117 -0.956 0.000 0.989 121 I CA -0.669 60.127 61.300 -0.840 0.000 1.188 121 I CB 1.210 38.558 38.000 -1.087 0.000 1.342 121 I HN 0.076 nan 8.210 nan 0.000 0.457 122 H N 6.206 125.092 119.070 -0.307 0.000 2.725 122 H HA 0.361 4.917 4.556 -0.000 0.000 0.283 122 H C -2.270 172.973 175.328 -0.142 0.000 1.110 122 H CA -1.880 54.052 56.048 -0.194 0.000 1.289 122 H CB 0.837 30.551 29.762 -0.080 0.000 1.400 122 H HN 0.251 nan 8.280 nan 0.000 0.493 123 P HA -0.001 nan 4.420 nan 0.000 0.269 123 P C 0.544 177.934 177.300 0.149 0.000 1.217 123 P CA -0.270 62.777 63.100 -0.088 0.000 0.783 123 P CB 1.051 32.692 31.700 -0.098 0.000 0.898 124 L N 1.544 122.929 121.223 0.269 0.000 2.464 124 L HA 0.163 4.503 4.340 -0.000 0.000 0.264 124 L C 1.095 178.107 176.870 0.237 0.000 1.199 124 L CA -0.323 54.688 54.840 0.285 0.000 0.818 124 L CB -0.038 42.262 42.059 0.402 0.000 1.102 124 L HN 0.406 nan 8.230 nan 0.000 0.473 125 N N 3.071 121.886 118.700 0.191 0.000 2.411 125 N HA 0.113 4.853 4.740 -0.000 0.000 0.259 125 N C -1.650 173.966 175.510 0.177 0.000 1.103 125 N CA -1.868 51.272 53.050 0.149 0.000 0.954 125 N CB 1.224 39.773 38.487 0.104 0.000 1.085 125 N HN 0.305 nan 8.380 nan 0.000 0.485 126 P HA -0.109 nan 4.420 nan 0.000 0.228 126 P C 0.985 178.368 177.300 0.139 0.000 1.151 126 P CA 0.445 63.633 63.100 0.146 0.000 0.770 126 P CB 0.534 32.216 31.700 -0.031 0.000 0.786 127 L N -0.681 120.583 121.223 0.068 0.000 2.558 127 L HA 0.160 4.500 4.340 -0.000 0.000 0.225 127 L C 1.890 178.789 176.870 0.048 0.000 1.128 127 L CA 0.876 55.736 54.840 0.033 0.000 0.868 127 L CB -1.084 40.977 42.059 0.003 0.000 1.006 127 L HN 0.003 nan 8.230 nan 0.000 0.454 128 E N -1.267 118.979 120.200 0.077 0.000 3.388 128 E HA 0.067 4.417 4.350 -0.000 0.000 0.390 128 E C 1.730 178.361 176.600 0.052 0.000 0.432 128 E CA 0.093 56.530 56.400 0.062 0.000 2.109 128 E CB 0.027 29.770 29.700 0.072 0.000 2.195 128 E HN -0.128 nan 8.360 nan 0.000 0.488 129 V N 1.951 121.900 119.914 0.058 0.000 2.407 129 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 129 V C -1.124 174.972 176.094 0.003 0.000 1.055 129 V CA 1.882 64.187 62.300 0.007 0.000 1.049 129 V CB -1.410 30.416 31.823 0.005 0.000 0.662 129 V HN 0.306 nan 8.190 nan 0.000 0.455 130 P HA -0.153 nan 4.420 nan 0.000 0.216 130 P C 1.892 179.268 177.300 0.127 0.000 1.150 130 P CA 1.169 64.353 63.100 0.141 0.000 0.837 130 P CB -0.020 31.778 31.700 0.163 0.000 0.786 131 L N -0.976 120.290 121.223 0.072 0.000 2.109 131 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 131 L C 2.056 178.855 176.870 -0.118 0.000 1.086 131 L CA 1.556 56.333 54.840 -0.104 0.000 0.760 131 L CB -1.464 40.575 42.059 -0.033 0.000 0.910 131 L HN -0.125 nan 8.230 nan 0.000 0.437 132 L N -0.033 121.140 121.223 -0.083 0.000 2.017 132 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 132 L C 2.217 178.986 176.870 -0.168 0.000 1.073 132 L CA 1.769 56.544 54.840 -0.108 0.000 0.745 132 L CB -1.191 40.797 42.059 -0.118 0.000 0.894 132 L HN 0.344 nan 8.230 nan 0.000 0.432 133 N N -0.765 117.799 118.700 -0.228 0.000 2.149 133 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 133 N C 1.678 177.052 175.510 -0.228 0.000 1.019 133 N CA 1.854 54.709 53.050 -0.326 0.000 0.857 133 N CB -0.433 37.677 38.487 -0.629 0.000 0.997 133 N HN 0.470 nan 8.380 nan 0.000 0.426 134 T N 0.330 114.832 114.554 -0.087 0.000 2.777 134 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 134 T C 2.193 176.860 174.700 -0.055 0.000 1.040 134 T CA 1.643 63.745 62.100 0.004 0.000 1.141 134 T CB -0.327 68.398 68.868 -0.239 0.000 0.868 134 T HN 0.460 nan 8.240 nan 0.000 0.444 135 S N 1.160 116.817 115.700 -0.072 0.000 2.402 135 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 135 S C 2.153 176.759 174.600 0.011 0.000 1.021 135 S CA 0.686 58.870 58.200 -0.026 0.000 0.974 135 S CB -0.819 62.369 63.200 -0.019 0.000 0.800 135 S HN 0.279 nan 8.310 nan 0.000 0.484 136 V N 1.971 121.883 119.914 -0.004 0.000 2.307 136 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 136 V C 2.572 178.704 176.094 0.065 0.000 1.045 136 V CA 1.698 64.031 62.300 0.054 0.000 1.024 136 V CB -0.701 31.131 31.823 0.016 0.000 0.651 136 V HN 0.483 nan 8.190 nan 0.000 0.449 137 L N -0.993 120.214 121.223 -0.027 0.000 2.072 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 137 L C 2.394 179.282 176.870 0.030 0.000 1.079 137 L CA 1.269 56.066 54.840 -0.071 0.000 0.752 137 L CB -0.443 41.423 42.059 -0.322 0.000 0.906 137 L HN 0.304 nan 8.230 nan 0.000 0.436 138 L N -0.209 121.034 121.223 0.034 0.000 2.042 138 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 138 L C 2.864 179.801 176.870 0.111 0.000 1.076 138 L CA 1.263 56.144 54.840 0.068 0.000 0.749 138 L CB -0.638 41.445 42.059 0.041 0.000 0.893 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 A N -0.033 122.852 122.820 0.108 0.000 1.898 139 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 139 A C 2.498 180.190 177.584 0.181 0.000 1.181 139 A CA 1.858 53.973 52.037 0.131 0.000 0.620 139 A CB -0.674 18.395 19.000 0.116 0.000 0.819 139 A HN 0.527 nan 8.150 nan 0.000 0.442 140 S N -0.458 115.374 115.700 0.219 0.000 2.447 140 S HA 0.032 4.502 4.470 -0.000 0.000 0.233 140 S C 1.912 176.722 174.600 0.351 0.000 1.006 140 S CA 1.258 59.629 58.200 0.285 0.000 0.957 140 S CB -0.873 62.596 63.200 0.447 0.000 0.773 140 S HN 0.641 nan 8.310 nan 0.000 0.507 141 G N 1.128 110.138 108.800 0.349 0.000 2.421 141 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 141 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 141 G C 1.368 176.487 174.900 0.366 0.000 1.143 141 G CA 0.827 46.177 45.100 0.417 0.000 0.784 141 G HN 0.479 nan 8.290 nan 0.000 0.541 142 V N 1.851 121.924 119.914 0.264 0.000 2.323 142 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 142 V C 3.249 179.519 176.094 0.293 0.000 1.041 142 V CA 2.258 64.701 62.300 0.237 0.000 1.025 142 V CB -0.399 31.525 31.823 0.167 0.000 0.656 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N 0.027 115.897 115.700 0.284 0.000 2.382 143 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 143 S C 2.040 176.781 174.600 0.235 0.000 1.027 143 S CA 1.648 60.045 58.200 0.329 0.000 0.991 143 S CB -0.637 62.715 63.200 0.254 0.000 0.823 143 S HN 0.532 nan 8.310 nan 0.000 0.469 144 I N 1.671 122.352 120.570 0.185 0.000 2.546 144 I HA -0.137 4.033 4.170 -0.000 0.000 0.255 144 I C 1.952 178.250 176.117 0.301 0.000 1.163 144 I CA 1.228 62.613 61.300 0.141 0.000 1.457 144 I CB -0.352 37.633 38.000 -0.025 0.000 1.092 144 I HN 0.316 nan 8.210 nan 0.000 0.434 145 T N 0.031 114.812 114.554 0.378 0.000 2.857 145 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 145 T C 1.286 176.302 174.700 0.525 0.000 1.048 145 T CA 1.281 63.667 62.100 0.477 0.000 1.139 145 T CB -0.388 68.733 68.868 0.422 0.000 0.874 145 T HN 0.622 nan 8.240 nan 0.000 0.455 146 W N 2.705 124.140 121.300 0.226 0.000 2.381 146 W HA 0.096 4.756 4.660 -0.000 0.000 0.301 146 W C 2.444 179.049 176.519 0.143 0.000 1.205 146 W CA 0.490 57.924 57.345 0.148 0.000 1.285 146 W CB -1.074 28.432 29.460 0.078 0.000 1.133 146 W HN 0.235 nan 8.180 nan 0.000 0.521 147 A N -0.227 122.562 122.820 -0.051 0.000 1.908 147 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 147 A C 2.208 179.669 177.584 -0.205 0.000 1.181 147 A CA 2.035 53.921 52.037 -0.252 0.000 0.627 147 A CB -1.622 17.318 19.000 -0.100 0.000 0.818 147 A HN 0.663 nan 8.150 nan 0.000 0.445 148 H N -1.772 117.259 119.070 -0.065 0.000 2.321 148 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 148 H C 2.062 177.257 175.328 -0.222 0.000 1.087 148 H CA 1.598 57.536 56.048 -0.182 0.000 1.319 148 H CB -0.153 29.706 29.762 0.163 0.000 1.379 148 H HN 0.656 nan 8.280 nan 0.000 0.501 149 H N -0.377 118.633 119.070 -0.100 0.000 2.423 149 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 149 H C 2.523 177.804 175.328 -0.078 0.000 1.075 149 H CA 1.216 57.196 56.048 -0.114 0.000 1.342 149 H CB 0.228 30.010 29.762 0.034 0.000 1.395 149 H HN 0.336 nan 8.280 nan 0.000 0.530 150 S N 0.765 116.497 115.700 0.054 0.000 2.368 150 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 150 S C 2.231 176.761 174.600 -0.117 0.000 1.029 150 S CA 0.673 58.881 58.200 0.012 0.000 0.988 150 S CB -0.271 62.910 63.200 -0.031 0.000 0.838 150 S HN 0.157 nan 8.310 nan 0.000 0.462 151 L N 1.808 122.861 121.223 -0.284 0.000 2.017 151 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 151 L C 2.127 178.862 176.870 -0.226 0.000 1.073 151 L CA 1.799 56.424 54.840 -0.358 0.000 0.745 151 L CB -0.654 40.973 42.059 -0.720 0.000 0.894 151 L HN 0.297 nan 8.230 nan 0.000 0.432 152 M N -1.045 118.408 119.600 -0.245 0.000 2.213 152 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 152 M C 1.644 177.923 176.300 -0.036 0.000 1.062 152 M CA 1.561 56.797 55.300 -0.107 0.000 1.105 152 M CB -0.346 32.129 32.600 -0.209 0.000 1.385 152 M HN 0.308 nan 8.290 nan 0.000 0.417 153 E N -0.279 119.903 120.200 -0.030 0.000 2.489 153 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 153 E C 0.986 177.599 176.600 0.021 0.000 1.057 153 E CA 0.236 56.647 56.400 0.018 0.000 0.866 153 E CB 0.110 29.841 29.700 0.051 0.000 0.916 153 E HN 0.664 nan 8.360 nan 0.000 0.500 154 G N 2.578 111.378 108.800 0.001 0.000 2.147 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 154 G C -0.216 174.688 174.900 0.007 0.000 1.005 154 G CA 0.319 45.426 45.100 0.012 0.000 0.713 154 G HN 0.288 nan 8.290 nan 0.000 0.515 155 D N -0.128 120.272 120.400 -0.000 0.000 2.456 155 D HA 0.341 4.981 4.640 -0.000 0.000 0.219 155 D C 1.487 177.748 176.300 -0.065 0.000 1.126 155 D CA -0.664 53.343 54.000 0.011 0.000 0.890 155 D CB 0.461 41.330 40.800 0.115 0.000 1.025 155 D HN 0.358 nan 8.370 nan 0.000 0.511 156 R N 3.903 124.345 120.500 -0.097 0.000 2.070 156 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 156 R C 1.872 178.038 176.300 -0.223 0.000 1.137 156 R CA 1.355 57.350 56.100 -0.176 0.000 0.945 156 R CB 0.095 30.293 30.300 -0.169 0.000 0.845 156 R HN 0.290 nan 8.270 nan 0.000 0.430 157 K N -0.489 119.775 120.400 -0.227 0.000 2.032 157 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 157 K C 1.828 178.261 176.600 -0.278 0.000 1.048 157 K CA 2.145 58.260 56.287 -0.287 0.000 0.927 157 K CB -0.196 32.089 32.500 -0.359 0.000 0.712 157 K HN 0.459 nan 8.250 nan 0.000 0.441 158 H N -0.586 118.448 119.070 -0.061 0.000 2.462 158 H HA -0.041 4.515 4.556 -0.000 0.000 0.292 158 H C 1.995 177.106 175.328 -0.361 0.000 1.049 158 H CA 1.081 57.090 56.048 -0.066 0.000 1.334 158 H CB 0.159 30.042 29.762 0.202 0.000 1.404 158 H HN 0.190 nan 8.280 nan 0.000 0.544 159 M N 0.693 120.160 119.600 -0.222 0.000 2.099 159 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 159 M C 1.868 177.977 176.300 -0.318 0.000 1.067 159 M CA 1.541 56.633 55.300 -0.347 0.000 1.124 159 M CB -0.459 31.940 32.600 -0.335 0.000 1.353 159 M HN 0.343 nan 8.290 nan 0.000 0.410 160 L N -0.276 120.788 121.223 -0.266 0.000 2.046 160 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 160 L C 2.635 179.507 176.870 0.002 0.000 1.077 160 L CA 1.488 56.219 54.840 -0.182 0.000 0.747 160 L CB -0.670 41.208 42.059 -0.302 0.000 0.896 160 L HN 0.451 nan 8.230 nan 0.000 0.432 161 Q N -0.307 119.424 119.800 -0.115 0.000 2.020 161 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 161 Q C 2.330 178.217 176.000 -0.188 0.000 0.982 161 Q CA 1.845 57.609 55.803 -0.066 0.000 0.838 161 Q CB -0.111 28.635 28.738 0.013 0.000 0.899 161 Q HN 0.525 nan 8.270 nan 0.000 0.423 162 A N 0.469 122.874 122.820 -0.692 0.000 1.902 162 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 162 A C 1.950 179.367 177.584 -0.278 0.000 1.181 162 A CA 1.286 52.824 52.037 -0.832 0.000 0.623 162 A CB -0.726 17.381 19.000 -1.489 0.000 0.818 162 A HN 0.470 nan 8.150 nan 0.000 0.443 163 L N -1.617 119.506 121.223 -0.167 0.000 2.093 163 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 163 L C 2.130 178.977 176.870 -0.038 0.000 1.085 163 L CA 1.939 56.763 54.840 -0.027 0.000 0.755 163 L CB -0.874 41.258 42.059 0.121 0.000 0.904 163 L HN 0.438 nan 8.230 nan 0.000 0.435 164 F N -0.082 119.805 119.950 -0.105 0.000 2.134 164 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 164 F C 2.229 177.909 175.800 -0.200 0.000 1.097 164 F CA 1.766 59.611 58.000 -0.258 0.000 1.264 164 F CB -0.224 38.677 39.000 -0.164 0.000 1.001 164 F HN 0.059 nan 8.300 nan 0.000 0.479 165 I N -0.435 120.121 120.570 -0.024 0.000 2.226 165 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 165 I C 2.215 178.244 176.117 -0.146 0.000 1.100 165 I CA 1.727 62.996 61.300 -0.051 0.000 1.374 165 I CB -0.859 37.214 38.000 0.122 0.000 1.057 165 I HN 0.144 nan 8.210 nan 0.000 0.413 166 T N 1.192 115.646 114.554 -0.167 0.000 2.684 166 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 166 T C 1.909 176.388 174.700 -0.368 0.000 1.036 166 T CA 1.476 63.435 62.100 -0.234 0.000 1.148 166 T CB -0.284 68.383 68.868 -0.334 0.000 0.863 166 T HN 0.246 nan 8.240 nan 0.000 0.436 167 I N 1.094 121.392 120.570 -0.452 0.000 2.226 167 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 167 I C 2.726 178.614 176.117 -0.381 0.000 1.100 167 I CA 1.129 62.145 61.300 -0.474 0.000 1.374 167 I CB -0.699 36.985 38.000 -0.526 0.000 1.057 167 I HN 0.238 nan 8.210 nan 0.000 0.413 168 T N 1.378 115.644 114.554 -0.480 0.000 2.759 168 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 168 T C 1.944 176.576 174.700 -0.112 0.000 1.042 168 T CA 1.268 63.147 62.100 -0.367 0.000 1.140 168 T CB -0.309 68.281 68.868 -0.462 0.000 0.864 168 T HN 0.242 nan 8.240 nan 0.000 0.455 169 L N 0.579 121.771 121.223 -0.052 0.000 2.046 169 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 169 L C 3.025 180.016 176.870 0.202 0.000 1.077 169 L CA 1.321 56.238 54.840 0.129 0.000 0.747 169 L CB -0.957 41.184 42.059 0.136 0.000 0.896 169 L HN 0.351 nan 8.230 nan 0.000 0.432 170 G N -0.498 108.389 108.800 0.146 0.000 2.418 170 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 170 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 170 G C 1.579 176.612 174.900 0.222 0.000 1.158 170 G CA 0.892 46.166 45.100 0.292 0.000 0.771 170 G HN 0.196 nan 8.290 nan 0.000 0.545 171 V N -0.212 119.762 119.914 0.099 0.000 2.427 171 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 171 V C 2.291 178.480 176.094 0.159 0.000 1.051 171 V CA 1.454 63.806 62.300 0.086 0.000 1.048 171 V CB -0.649 31.169 31.823 -0.008 0.000 0.666 171 V HN 0.440 nan 8.190 nan 0.000 0.456 172 Y N 0.454 120.760 120.300 0.011 0.000 2.145 172 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 172 Y C 2.301 178.203 175.900 0.002 0.000 1.145 172 Y CA 1.409 59.507 58.100 -0.002 0.000 1.148 172 Y CB -0.812 37.645 38.460 -0.005 0.000 0.981 172 Y HN 0.319 nan 8.280 nan 0.000 0.507 173 F N 0.374 120.265 119.950 -0.098 0.000 2.095 173 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 173 F C 2.228 177.910 175.800 -0.196 0.000 1.104 173 F CA 2.492 60.341 58.000 -0.252 0.000 1.232 173 F CB -0.641 38.223 39.000 -0.226 0.000 0.987 173 F HN -0.043 nan 8.300 nan 0.000 0.475 174 T N 1.675 116.320 114.554 0.151 0.000 2.746 174 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 174 T C 2.095 176.741 174.700 -0.090 0.000 1.039 174 T CA 1.781 63.916 62.100 0.059 0.000 1.142 174 T CB -0.520 68.424 68.868 0.128 0.000 0.866 174 T HN 0.250 nan 8.240 nan 0.000 0.444 175 L N 0.298 121.494 121.223 -0.044 0.000 2.046 175 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 175 L C 2.509 179.311 176.870 -0.113 0.000 1.077 175 L CA 1.095 55.913 54.840 -0.038 0.000 0.747 175 L CB -0.621 41.468 42.059 0.050 0.000 0.896 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 L N -0.703 120.381 121.223 -0.232 0.000 2.046 176 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 176 L C 2.697 179.390 176.870 -0.295 0.000 1.077 176 L CA 1.085 55.743 54.840 -0.302 0.000 0.747 176 L CB -0.378 41.367 42.059 -0.523 0.000 0.896 176 L HN 0.274 nan 8.230 nan 0.000 0.432 177 Q N -0.097 119.426 119.800 -0.461 0.000 2.079 177 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 177 Q C 2.209 178.030 176.000 -0.298 0.000 0.974 177 Q CA 1.888 57.434 55.803 -0.429 0.000 0.840 177 Q CB -0.227 28.142 28.738 -0.616 0.000 0.898 177 Q HN 0.455 nan 8.270 nan 0.000 0.430 178 A N -0.520 122.164 122.820 -0.227 0.000 1.902 178 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 178 A C 2.248 179.874 177.584 0.070 0.000 1.181 178 A CA 1.973 53.953 52.037 -0.094 0.000 0.623 178 A CB -1.165 17.805 19.000 -0.050 0.000 0.818 178 A HN 0.469 nan 8.150 nan 0.000 0.443 179 S N -0.662 115.061 115.700 0.038 0.000 2.368 179 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 179 S C 1.918 176.626 174.600 0.181 0.000 1.030 179 S CA 1.599 59.863 58.200 0.106 0.000 0.999 179 S CB -0.416 62.813 63.200 0.049 0.000 0.844 179 S HN 0.529 nan 8.310 nan 0.000 0.459 180 E N 0.080 120.376 120.200 0.160 0.000 2.085 180 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 180 E C 1.888 178.727 176.600 0.399 0.000 0.994 180 E CA 1.132 57.683 56.400 0.252 0.000 0.801 180 E CB -0.497 29.376 29.700 0.288 0.000 0.743 180 E HN 0.649 nan 8.360 nan 0.000 0.453 181 Y N -0.150 120.297 120.300 0.245 0.000 2.145 181 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 181 Y C 2.316 178.310 175.900 0.156 0.000 1.145 181 Y CA 0.834 59.118 58.100 0.306 0.000 1.148 181 Y CB -1.173 37.466 38.460 0.297 0.000 0.981 181 Y HN 0.190 nan 8.280 nan 0.000 0.507 182 Y N 0.887 121.312 120.300 0.208 0.000 2.242 182 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 182 Y C 2.145 178.066 175.900 0.035 0.000 1.137 182 Y CA 1.589 59.739 58.100 0.084 0.000 1.181 182 Y CB 0.121 38.621 38.460 0.067 0.000 0.989 182 Y HN 0.013 nan 8.280 nan 0.000 0.527 183 E N 0.711 120.954 120.200 0.071 0.000 2.216 183 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 183 E C 0.862 177.390 176.600 -0.120 0.000 0.988 183 E CA 0.667 57.051 56.400 -0.026 0.000 0.834 183 E CB -0.587 29.155 29.700 0.070 0.000 0.772 183 E HN 0.379 nan 8.360 nan 0.000 0.479 184 A N 3.576 126.302 122.820 -0.156 0.000 2.566 184 A HA 0.047 4.367 4.320 -0.000 0.000 0.245 184 A C -1.080 176.243 177.584 -0.434 0.000 1.056 184 A CA -0.644 51.138 52.037 -0.425 0.000 0.757 184 A CB 0.075 18.639 19.000 -0.727 0.000 0.979 184 A HN -0.025 nan 8.150 nan 0.000 0.508 185 P HA 0.017 nan 4.420 nan 0.000 0.229 185 P C 0.007 177.266 177.300 -0.069 0.000 1.160 185 P CA 0.707 63.728 63.100 -0.132 0.000 0.777 185 P CB -0.157 31.556 31.700 0.022 0.000 0.814 186 F N 0.152 120.095 119.950 -0.010 0.000 2.483 186 F HA 0.725 5.252 4.527 -0.000 0.000 0.329 186 F C 0.485 176.356 175.800 0.119 0.000 1.064 186 F CA -1.056 56.956 58.000 0.020 0.000 0.986 186 F CB 0.404 39.401 39.000 -0.004 0.000 1.218 186 F HN -0.269 nan 8.300 nan 0.000 0.484 187 T N -1.014 113.696 114.554 0.260 0.000 2.883 187 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 187 T C 0.608 175.431 174.700 0.205 0.000 1.041 187 T CA -0.687 61.438 62.100 0.041 0.000 1.007 187 T CB 1.499 70.311 68.868 -0.094 0.000 1.220 187 T HN 0.922 nan 8.240 nan 0.000 0.552 188 I N 1.032 121.557 120.570 -0.076 0.000 2.614 188 I HA -0.101 4.069 4.170 -0.000 0.000 0.258 188 I C 2.118 178.307 176.117 0.121 0.000 1.189 188 I CA 1.541 62.921 61.300 0.132 0.000 1.462 188 I CB -0.078 37.903 38.000 -0.032 0.000 1.092 188 I HN 0.826 nan 8.210 nan 0.000 0.442 189 S N -1.169 114.561 115.700 0.051 0.000 2.593 189 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 189 S C 0.495 175.135 174.600 0.067 0.000 0.966 189 S CA -0.239 57.985 58.200 0.041 0.000 0.914 189 S CB -0.368 62.830 63.200 -0.004 0.000 0.776 189 S HN 0.292 nan 8.310 nan 0.000 0.523 190 D N 2.983 123.456 120.400 0.121 0.000 2.713 190 D HA 0.457 5.097 4.640 -0.000 0.000 0.229 190 D C 1.271 177.635 176.300 0.106 0.000 1.136 190 D CA 0.754 54.818 54.000 0.107 0.000 1.010 190 D CB -0.035 40.850 40.800 0.141 0.000 1.084 190 D HN 0.539 nan 8.370 nan 0.000 0.495 191 G N -0.040 108.810 108.800 0.084 0.000 2.641 191 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 191 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 191 G C 1.065 176.053 174.900 0.148 0.000 1.315 191 G CA -0.185 44.970 45.100 0.092 0.000 0.907 191 G HN 0.358 nan 8.290 nan 0.000 0.572 192 V N 0.005 120.028 119.914 0.181 0.000 2.759 192 V HA -0.023 4.097 4.120 -0.000 0.000 0.256 192 V C 2.159 178.456 176.094 0.337 0.000 1.080 192 V CA 2.887 65.335 62.300 0.247 0.000 1.101 192 V CB -0.825 31.159 31.823 0.268 0.000 0.698 192 V HN 0.714 nan 8.190 nan 0.000 0.477 193 Y N 1.278 121.678 120.300 0.166 0.000 2.133 193 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 193 Y C 2.318 178.264 175.900 0.078 0.000 1.134 193 Y CA 2.137 60.275 58.100 0.063 0.000 1.133 193 Y CB -0.798 37.396 38.460 -0.443 0.000 0.987 193 Y HN 0.235 nan 8.280 nan 0.000 0.502 194 G N -1.145 107.791 108.800 0.225 0.000 2.422 194 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 194 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 194 G C 1.760 176.864 174.900 0.339 0.000 1.140 194 G CA 0.976 46.281 45.100 0.342 0.000 0.775 194 G HN 0.447 nan 8.290 nan 0.000 0.545 195 S N 0.659 116.503 115.700 0.240 0.000 2.343 195 S HA -0.175 4.295 4.470 -0.000 0.000 0.219 195 S C 2.787 177.498 174.600 0.185 0.000 1.033 195 S CA 2.160 60.486 58.200 0.211 0.000 1.014 195 S CB -0.764 62.540 63.200 0.174 0.000 0.915 195 S HN 0.705 nan 8.310 nan 0.000 0.435 196 T N 0.158 114.812 114.554 0.166 0.000 2.788 196 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 196 T C 1.583 176.263 174.700 -0.033 0.000 1.044 196 T CA 1.129 63.303 62.100 0.123 0.000 1.139 196 T CB -0.730 68.288 68.868 0.250 0.000 0.867 196 T HN 0.304 nan 8.240 nan 0.000 0.454 197 F N 1.290 121.076 119.950 -0.274 0.000 2.051 197 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 197 F C 1.898 177.472 175.800 -0.377 0.000 1.122 197 F CA 1.278 58.982 58.000 -0.493 0.000 1.201 197 F CB -0.403 38.138 39.000 -0.766 0.000 0.978 197 F HN 0.118 nan 8.300 nan 0.000 0.472 198 F N -0.626 119.449 119.950 0.209 0.000 2.206 198 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 198 F C 2.242 178.034 175.800 -0.013 0.000 1.090 198 F CA 1.024 59.067 58.000 0.071 0.000 1.323 198 F CB -0.707 38.320 39.000 0.045 0.000 1.028 198 F HN -0.198 nan 8.300 nan 0.000 0.492 199 V N -0.306 119.678 119.914 0.116 0.000 2.379 199 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 199 V C 2.460 178.466 176.094 -0.147 0.000 1.044 199 V CA 1.723 64.015 62.300 -0.013 0.000 1.036 199 V CB -1.043 30.800 31.823 0.035 0.000 0.664 199 V HN 0.335 nan 8.190 nan 0.000 0.453 200 A N 0.767 123.463 122.820 -0.207 0.000 1.854 200 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 200 A C 2.496 180.102 177.584 0.036 0.000 1.192 200 A CA 2.400 54.309 52.037 -0.213 0.000 0.611 200 A CB -1.054 17.748 19.000 -0.331 0.000 0.832 200 A HN 0.599 nan 8.150 nan 0.000 0.442 201 T N -2.821 111.697 114.554 -0.061 0.000 2.951 201 T HA 0.087 4.437 4.350 -0.000 0.000 0.268 201 T C 1.817 176.749 174.700 0.386 0.000 1.073 201 T CA 1.509 63.707 62.100 0.163 0.000 1.134 201 T CB -0.605 68.239 68.868 -0.040 0.000 0.884 201 T HN 0.382 nan 8.240 nan 0.000 0.479 202 G N 0.343 109.329 108.800 0.311 0.000 2.404 202 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.215 202 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.215 202 G C 1.182 176.196 174.900 0.190 0.000 1.174 202 G CA 0.319 45.601 45.100 0.305 0.000 0.780 202 G HN 0.467 nan 8.290 nan 0.000 0.537 203 F N 0.457 120.546 119.950 0.231 0.000 2.186 203 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 203 F C 2.450 178.621 175.800 0.620 0.000 1.090 203 F CA 1.281 59.477 58.000 0.326 0.000 1.307 203 F CB -0.442 38.560 39.000 0.003 0.000 1.019 203 F HN 0.257 nan 8.300 nan 0.000 0.489 204 H N -0.217 119.263 119.070 0.683 0.000 2.321 204 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 204 H C 2.389 177.951 175.328 0.390 0.000 1.087 204 H CA 1.574 57.909 56.048 0.478 0.000 1.319 204 H CB -0.575 29.355 29.762 0.280 0.000 1.379 204 H HN 0.319 nan 8.280 nan 0.000 0.501 205 G N 1.394 110.400 108.800 0.344 0.000 2.442 205 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 205 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 205 G C 1.844 176.856 174.900 0.186 0.000 1.141 205 G CA 0.820 46.065 45.100 0.242 0.000 0.763 205 G HN 0.424 nan 8.290 nan 0.000 0.554 206 L N 0.111 121.495 121.223 0.267 0.000 2.046 206 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 206 L C 2.562 179.576 176.870 0.238 0.000 1.077 206 L CA 2.039 57.024 54.840 0.242 0.000 0.747 206 L CB -0.793 41.437 42.059 0.285 0.000 0.896 206 L HN 0.297 nan 8.230 nan 0.000 0.432 207 H N -1.593 117.630 119.070 0.256 0.000 2.421 207 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 207 H C 2.207 177.609 175.328 0.124 0.000 1.087 207 H CA 1.607 57.819 56.048 0.274 0.000 1.330 207 H CB -0.325 29.604 29.762 0.277 0.000 1.388 207 H HN 0.213 nan 8.280 nan 0.000 0.526 208 V N 0.265 120.178 119.914 -0.002 0.000 2.427 208 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 208 V C 2.273 178.492 176.094 0.209 0.000 1.051 208 V CA 1.571 63.836 62.300 -0.059 0.000 1.048 208 V CB -0.396 31.262 31.823 -0.274 0.000 0.666 208 V HN 0.381 nan 8.190 nan 0.000 0.456 209 I N -0.465 120.211 120.570 0.176 0.000 2.252 209 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 209 I C 2.240 178.470 176.117 0.189 0.000 1.102 209 I CA 1.649 63.050 61.300 0.169 0.000 1.385 209 I CB -0.214 37.863 38.000 0.128 0.000 1.064 209 I HN 0.227 nan 8.210 nan 0.000 0.414 210 I N 0.477 121.176 120.570 0.216 0.000 2.252 210 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 210 I C 2.644 178.943 176.117 0.302 0.000 1.102 210 I CA 1.601 63.024 61.300 0.206 0.000 1.385 210 I CB -0.850 37.267 38.000 0.194 0.000 1.064 210 I HN 0.260 nan 8.210 nan 0.000 0.414 211 G N -0.141 108.979 108.800 0.534 0.000 2.418 211 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 211 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 211 G C 1.768 176.911 174.900 0.404 0.000 1.158 211 G CA 0.908 46.433 45.100 0.708 0.000 0.771 211 G HN 0.335 nan 8.290 nan 0.000 0.545 212 S N 0.299 116.190 115.700 0.318 0.000 2.368 212 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 212 S C 2.583 177.200 174.600 0.028 0.000 1.030 212 S CA 1.711 59.929 58.200 0.031 0.000 0.999 212 S CB -0.477 62.768 63.200 0.076 0.000 0.844 212 S HN 0.452 nan 8.310 nan 0.000 0.459 213 T N 2.208 116.826 114.554 0.106 0.000 2.720 213 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 213 T C 1.449 176.232 174.700 0.138 0.000 1.037 213 T CA 1.065 63.225 62.100 0.099 0.000 1.144 213 T CB -0.405 68.515 68.868 0.087 0.000 0.864 213 T HN 0.317 nan 8.240 nan 0.000 0.444 214 F N 1.725 121.631 119.950 -0.073 0.000 2.134 214 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 214 F C 1.969 177.694 175.800 -0.124 0.000 1.097 214 F CA 0.623 58.530 58.000 -0.154 0.000 1.264 214 F CB -0.963 37.907 39.000 -0.216 0.000 1.001 214 F HN 0.112 nan 8.300 nan 0.000 0.479 215 L N -0.510 120.685 121.223 -0.046 0.000 2.093 215 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 215 L C 2.506 179.357 176.870 -0.033 0.000 1.085 215 L CA 1.100 55.816 54.840 -0.207 0.000 0.755 215 L CB -0.569 41.246 42.059 -0.407 0.000 0.904 215 L HN 0.069 nan 8.230 nan 0.000 0.435 216 I N -1.093 119.491 120.570 0.024 0.000 2.315 216 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 216 I C 2.431 178.737 176.117 0.315 0.000 1.117 216 I CA 0.860 62.235 61.300 0.125 0.000 1.404 216 I CB -0.220 37.858 38.000 0.130 0.000 1.071 216 I HN 0.012 nan 8.210 nan 0.000 0.419 217 V N 0.337 120.413 119.914 0.269 0.000 2.295 217 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 217 V C 2.586 178.840 176.094 0.266 0.000 1.049 217 V CA 1.955 64.426 62.300 0.285 0.000 1.024 217 V CB -0.616 31.341 31.823 0.224 0.000 0.648 217 V HN 0.572 nan 8.190 nan 0.000 0.447 218 C N -0.746 118.699 119.300 0.241 0.000 2.425 218 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 218 C C 2.529 177.684 174.990 0.276 0.000 1.280 218 C CA 0.977 60.191 59.018 0.327 0.000 1.744 218 C CB -1.274 26.605 27.740 0.232 0.000 1.989 218 C HN 0.645 nan 8.230 nan 0.000 0.491 219 F N 0.811 120.770 119.950 0.016 0.000 2.095 219 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 219 F C 1.956 177.603 175.800 -0.256 0.000 1.104 219 F CA 1.758 59.665 58.000 -0.154 0.000 1.232 219 F CB -0.503 38.323 39.000 -0.290 0.000 0.987 219 F HN 0.165 nan 8.300 nan 0.000 0.475 220 F N 0.396 120.399 119.950 0.088 0.000 2.234 220 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 220 F C 2.479 178.110 175.800 -0.281 0.000 1.087 220 F CA 1.253 59.213 58.000 -0.067 0.000 1.340 220 F CB -0.668 38.355 39.000 0.038 0.000 1.031 220 F HN -0.177 nan 8.300 nan 0.000 0.500 221 R N -0.295 120.092 120.500 -0.188 0.000 2.092 221 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 221 R C 2.130 178.008 176.300 -0.703 0.000 1.119 221 R CA 1.326 57.017 56.100 -0.682 0.000 0.970 221 R CB -0.420 29.462 30.300 -0.697 0.000 0.864 221 R HN 0.234 nan 8.270 nan 0.000 0.440 222 Q N 1.277 120.825 119.800 -0.421 0.000 2.079 222 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 222 Q C 1.917 177.604 176.000 -0.522 0.000 0.974 222 Q CA 1.422 57.029 55.803 -0.327 0.000 0.840 222 Q CB -0.288 28.339 28.738 -0.184 0.000 0.898 222 Q HN 0.316 nan 8.270 nan 0.000 0.430 223 L N 0.090 120.973 121.223 -0.567 0.000 2.079 223 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 223 L C 1.802 178.449 176.870 -0.372 0.000 1.081 223 L CA 1.532 56.055 54.840 -0.529 0.000 0.752 223 L CB -0.202 41.618 42.059 -0.398 0.000 0.896 223 L HN 0.200 nan 8.230 nan 0.000 0.433 224 K N -0.705 119.554 120.400 -0.234 0.000 2.458 224 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 224 K C -0.236 176.560 176.600 0.328 0.000 1.024 224 K CA -0.083 56.237 56.287 0.055 0.000 1.108 224 K CB 0.217 32.700 32.500 -0.028 0.000 0.846 224 K HN 0.045 nan 8.250 nan 0.000 0.518 225 F N -0.681 119.230 119.950 -0.065 0.000 3.018 225 F HA -0.316 4.211 4.527 -0.000 0.000 0.287 225 F C 0.985 176.829 175.800 0.072 0.000 0.813 225 F CA 0.523 58.525 58.000 0.003 0.000 1.209 225 F CB -2.750 36.267 39.000 0.028 0.000 1.321 225 F HN 0.418 nan 8.300 nan 0.000 0.477 226 H N -1.672 117.328 119.070 -0.116 0.000 2.357 226 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 226 H C 0.865 176.091 175.328 -0.169 0.000 1.082 226 H CA 0.755 56.665 56.048 -0.230 0.000 1.342 226 H CB 0.062 29.513 29.762 -0.517 0.000 1.389 226 H HN 0.095 nan 8.280 nan 0.000 0.511 227 F N 1.725 121.765 119.950 0.150 0.000 2.443 227 F HA 0.118 4.645 4.527 -0.000 0.000 0.353 227 F C 1.169 177.037 175.800 0.114 0.000 1.101 227 F CA -0.662 57.406 58.000 0.113 0.000 1.226 227 F CB 0.712 39.742 39.000 0.049 0.000 1.140 227 F HN -0.056 nan 8.300 nan 0.000 0.557 228 T N -2.224 112.544 114.554 0.357 0.000 2.936 228 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 228 T C 1.048 175.927 174.700 0.298 0.000 1.003 228 T CA -0.192 62.059 62.100 0.251 0.000 1.005 228 T CB 1.352 70.334 68.868 0.189 0.000 1.097 228 T HN 0.566 nan 8.240 nan 0.000 0.532 229 S N 0.220 116.039 115.700 0.198 0.000 2.500 229 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 229 S C 1.360 176.106 174.600 0.244 0.000 0.989 229 S CA 0.826 59.132 58.200 0.177 0.000 0.951 229 S CB -0.582 62.674 63.200 0.094 0.000 0.759 229 S HN 0.792 nan 8.310 nan 0.000 0.523 230 N N -0.035 118.774 118.700 0.182 0.000 2.239 230 N HA 0.068 4.808 4.740 -0.000 0.000 0.208 230 N C -0.715 174.728 175.510 -0.113 0.000 1.200 230 N CA 0.044 53.122 53.050 0.047 0.000 0.895 230 N CB 0.681 39.198 38.487 0.050 0.000 1.085 230 N HN 0.584 nan 8.380 nan 0.000 0.500 231 H N 0.439 119.445 119.070 -0.107 0.000 2.860 231 H HA 0.197 4.753 4.556 -0.000 0.000 0.312 231 H C -0.766 174.578 175.328 0.028 0.000 0.995 231 H CA -0.430 55.556 56.048 -0.102 0.000 1.311 231 H CB 0.240 30.025 29.762 0.039 0.000 1.478 231 H HN 0.204 nan 8.280 nan 0.000 0.508 232 H N 4.303 123.613 119.070 0.400 0.000 3.225 232 H HA -0.041 4.515 4.556 -0.000 0.000 0.205 232 H C -0.478 174.913 175.328 0.105 0.000 1.314 232 H CA -0.424 55.761 56.048 0.229 0.000 1.336 232 H CB -1.075 28.549 29.762 -0.231 0.000 2.276 232 H HN 0.559 nan 8.280 nan 0.000 0.535 233 F N 2.569 122.651 119.950 0.220 0.000 2.216 233 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 233 F C 2.275 178.080 175.800 0.009 0.000 1.085 233 F CA 1.869 59.901 58.000 0.052 0.000 1.326 233 F CB 0.066 39.117 39.000 0.085 0.000 1.027 233 F HN 0.456 nan 8.300 nan 0.000 0.497 234 G N -0.159 108.651 108.800 0.017 0.000 2.440 234 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 234 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 234 G C 1.576 176.232 174.900 -0.406 0.000 1.154 234 G CA 0.932 46.012 45.100 -0.034 0.000 0.767 234 G HN 0.480 nan 8.290 nan 0.000 0.552 235 F N 1.259 120.875 119.950 -0.556 0.000 2.146 235 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 235 F C 2.527 177.854 175.800 -0.788 0.000 1.096 235 F CA 1.848 59.393 58.000 -0.758 0.000 1.275 235 F CB -0.082 38.296 39.000 -1.036 0.000 1.008 235 F HN 0.278 nan 8.300 nan 0.000 0.480 236 E N 0.249 120.000 120.200 -0.747 0.000 2.077 236 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 236 E C 2.253 177.966 176.600 -1.479 0.000 0.989 236 E CA 1.320 57.098 56.400 -1.037 0.000 0.800 236 E CB -0.356 28.850 29.700 -0.823 0.000 0.746 236 E HN 0.452 nan 8.360 nan 0.000 0.452 237 A N 0.905 122.840 122.820 -1.475 0.000 1.902 237 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 237 A C 2.420 179.636 177.584 -0.615 0.000 1.181 237 A CA 1.859 53.322 52.037 -0.957 0.000 0.623 237 A CB -0.977 17.590 19.000 -0.722 0.000 0.818 237 A HN 0.407 nan 8.150 nan 0.000 0.443 238 A N -0.143 121.969 122.820 -1.180 0.000 1.908 238 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 238 A C 2.500 179.718 177.584 -0.610 0.000 1.181 238 A CA 2.297 53.560 52.037 -1.291 0.000 0.627 238 A CB -0.998 16.952 19.000 -1.750 0.000 0.818 238 A HN 1.069 nan 8.150 nan 0.000 0.445 239 A N -1.420 120.931 122.820 -0.782 0.000 1.898 239 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 239 A C 1.965 179.506 177.584 -0.071 0.000 1.181 239 A CA 1.405 53.127 52.037 -0.525 0.000 0.620 239 A CB -0.767 17.831 19.000 -0.669 0.000 0.819 239 A HN 0.710 nan 8.150 nan 0.000 0.442 240 W N -1.247 119.995 121.300 -0.097 0.000 2.358 240 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 240 W C 2.182 178.832 176.519 0.218 0.000 1.208 240 W CA 0.829 58.245 57.345 0.118 0.000 1.274 240 W CB -1.572 27.960 29.460 0.121 0.000 1.138 240 W HN 0.550 nan 8.180 nan 0.000 0.515 241 Y N -0.989 119.519 120.300 0.347 0.000 2.181 241 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 241 Y C 2.575 178.704 175.900 0.382 0.000 1.146 241 Y CA 2.020 60.362 58.100 0.404 0.000 1.164 241 Y CB -0.909 37.788 38.460 0.396 0.000 0.982 241 Y HN -0.026 nan 8.280 nan 0.000 0.515 242 W N 0.087 121.430 121.300 0.072 0.000 2.363 242 W HA -0.255 4.405 4.660 -0.000 0.000 0.296 242 W C 1.964 178.418 176.519 -0.109 0.000 1.212 242 W CA 2.031 59.312 57.345 -0.107 0.000 1.260 242 W CB -0.334 28.963 29.460 -0.270 0.000 1.131 242 W HN 0.252 nan 8.180 nan 0.000 0.530 243 H N -0.708 118.437 119.070 0.124 0.000 2.389 243 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 243 H C 1.940 177.255 175.328 -0.021 0.000 1.081 243 H CA 1.613 57.685 56.048 0.040 0.000 1.345 243 H CB -1.234 28.613 29.762 0.142 0.000 1.393 243 H HN 0.304 nan 8.280 nan 0.000 0.520 244 F N 1.204 121.150 119.950 -0.006 0.000 2.102 244 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 244 F C 2.243 177.916 175.800 -0.212 0.000 1.105 244 F CA 1.028 58.968 58.000 -0.100 0.000 1.239 244 F CB -0.567 38.361 39.000 -0.120 0.000 0.991 244 F HN -0.148 nan 8.300 nan 0.000 0.474 245 V N 0.898 120.391 119.914 -0.701 0.000 2.392 245 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 245 V C 2.156 177.947 176.094 -0.505 0.000 1.059 245 V CA 2.308 64.117 62.300 -0.818 0.000 1.051 245 V CB -0.806 30.527 31.823 -0.816 0.000 0.658 245 V HN 0.469 nan 8.190 nan 0.000 0.455 246 D N -0.001 120.120 120.400 -0.465 0.000 2.097 246 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 246 D C 2.056 178.300 176.300 -0.093 0.000 0.984 246 D CA 1.437 55.279 54.000 -0.263 0.000 0.826 246 D CB -0.090 40.602 40.800 -0.180 0.000 0.973 246 D HN 0.261 nan 8.370 nan 0.000 0.460 247 V N 0.198 120.057 119.914 -0.092 0.000 2.427 247 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 247 V C 2.749 178.861 176.094 0.030 0.000 1.051 247 V CA 1.086 63.396 62.300 0.017 0.000 1.048 247 V CB -0.357 31.511 31.823 0.074 0.000 0.666 247 V HN 0.098 nan 8.190 nan 0.000 0.456 248 V N -0.506 119.259 119.914 -0.248 0.000 2.343 248 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 248 V C 2.126 178.101 176.094 -0.199 0.000 1.051 248 V CA 2.355 64.455 62.300 -0.333 0.000 1.036 248 V CB -0.712 30.630 31.823 -0.802 0.000 0.654 248 V HN 0.798 nan 8.190 nan 0.000 0.451 249 W N 0.496 121.540 121.300 -0.427 0.000 2.335 249 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 249 W C 2.121 178.575 176.519 -0.109 0.000 1.213 249 W CA 1.702 58.768 57.345 -0.465 0.000 1.274 249 W CB -0.292 28.907 29.460 -0.434 0.000 1.148 249 W HN 0.240 nan 8.180 nan 0.000 0.498 250 L N -0.354 120.787 121.223 -0.136 0.000 2.042 250 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 250 L C 2.541 179.300 176.870 -0.184 0.000 1.076 250 L CA 1.642 56.385 54.840 -0.162 0.000 0.749 250 L CB -1.200 40.796 42.059 -0.106 0.000 0.893 250 L HN -0.123 nan 8.230 nan 0.000 0.432 251 F N -0.247 119.603 119.950 -0.167 0.000 2.146 251 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 251 F C 2.319 178.144 175.800 0.041 0.000 1.096 251 F CA 1.181 59.099 58.000 -0.137 0.000 1.275 251 F CB -0.358 38.405 39.000 -0.395 0.000 1.008 251 F HN -0.081 nan 8.300 nan 0.000 0.480 252 L N -1.549 119.765 121.223 0.151 0.000 2.017 252 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 252 L C 2.377 179.143 176.870 -0.172 0.000 1.073 252 L CA 1.459 56.263 54.840 -0.062 0.000 0.745 252 L CB -0.822 41.029 42.059 -0.348 0.000 0.894 252 L HN 0.153 nan 8.230 nan 0.000 0.432 253 Y N 0.267 120.217 120.300 -0.585 0.000 2.097 253 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 253 Y C 2.423 178.350 175.900 0.045 0.000 1.152 253 Y CA 1.809 59.659 58.100 -0.417 0.000 1.136 253 Y CB -0.351 37.711 38.460 -0.664 0.000 0.975 253 Y HN -0.168 nan 8.280 nan 0.000 0.498 254 V N -0.802 119.171 119.914 0.098 0.000 2.343 254 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 254 V C 2.342 178.530 176.094 0.155 0.000 1.051 254 V CA 2.111 64.516 62.300 0.175 0.000 1.036 254 V CB -0.816 31.048 31.823 0.068 0.000 0.654 254 V HN 0.397 nan 8.190 nan 0.000 0.451 255 S N -0.274 115.506 115.700 0.132 0.000 2.325 255 S HA 0.045 4.515 4.470 -0.000 0.000 0.214 255 S C 1.862 176.466 174.600 0.006 0.000 1.031 255 S CA 1.391 59.683 58.200 0.154 0.000 0.972 255 S CB -0.190 63.100 63.200 0.151 0.000 0.908 255 S HN 0.433 nan 8.310 nan 0.000 0.453 256 I N -0.117 120.212 120.570 -0.401 0.000 2.235 256 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 256 I C 2.098 178.126 176.117 -0.148 0.000 1.085 256 I CA 1.351 62.289 61.300 -0.604 0.000 1.378 256 I CB -0.396 37.069 38.000 -0.892 0.000 1.076 256 I HN 0.262 nan 8.210 nan 0.000 0.415 257 Y N -0.797 119.435 120.300 -0.114 0.000 2.220 257 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 257 Y C 2.279 178.192 175.900 0.021 0.000 1.129 257 Y CA 1.473 59.551 58.100 -0.037 0.000 1.161 257 Y CB -0.345 38.005 38.460 -0.182 0.000 0.997 257 Y HN 0.269 nan 8.280 nan 0.000 0.522 258 W N -0.869 120.360 121.300 -0.119 0.000 2.768 258 W HA -0.082 4.578 4.660 -0.000 0.000 0.302 258 W C 2.164 178.749 176.519 0.110 0.000 1.080 258 W CA 0.168 57.462 57.345 -0.085 0.000 1.611 258 W CB -1.483 27.841 29.460 -0.227 0.000 1.179 258 W HN 0.221 nan 8.180 nan 0.000 0.512 259 W N 1.560 122.879 121.300 0.033 0.000 2.342 259 W HA -0.040 4.620 4.660 -0.000 0.000 0.297 259 W C 2.118 178.747 176.519 0.184 0.000 1.213 259 W CA 2.786 60.122 57.345 -0.015 0.000 1.251 259 W CB -0.661 28.788 29.460 -0.018 0.000 1.136 259 W HN 0.012 nan 8.180 nan 0.000 0.526 260 G N 0.098 109.178 108.800 0.467 0.000 3.026 260 G HA2 0.063 4.023 3.960 -0.000 0.000 0.208 260 G HA3 0.063 4.023 3.960 -0.000 0.000 0.208 260 G C 0.491 175.638 174.900 0.411 0.000 1.169 260 G CA 0.394 45.808 45.100 0.523 0.000 0.788 260 G HN 0.242 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.822 115.700 0.204 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.272 58.200 0.119 0.000 1.107 261 S CB 0.000 63.292 63.200 0.154 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517