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 2po6_1_H DATA FIRST_RESID 2 DATA SEQUENCE ADIYQTPRYL VIGTGKKITL EcSQTMGHDK MYWYQQDPGM ELHLIHYSYG DATA SEQUENCE VNSTEKGDLS SEXSTVSRIR TEHFPLTLES ARPSHTSQYL cASSGLRDRG DATA SEQUENCE LYXEQYFGPG TRLTVTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.515 177.584 -0.114 0.000 1.274 2 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 D N -1.302 118.973 120.400 -0.209 0.000 2.893 3 D HA 0.353 4.993 4.640 -0.000 0.000 0.346 3 D C -1.578 174.335 176.300 -0.644 0.000 1.402 3 D CA 0.015 53.745 54.000 -0.450 0.000 0.815 3 D CB 0.867 41.346 40.800 -0.535 0.000 1.403 3 D HN 0.505 nan 8.370 nan 0.000 0.484 4 I N 0.960 121.073 120.570 -0.762 0.000 2.608 4 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 4 I C -1.410 174.291 176.117 -0.694 0.000 1.049 4 I CA -0.484 60.471 61.300 -0.574 0.000 1.063 4 I CB 1.206 39.044 38.000 -0.270 0.000 1.248 4 I HN 0.331 nan 8.210 nan 0.000 0.424 5 Y N 4.472 124.765 120.300 -0.012 0.000 2.576 5 Y HA 0.648 5.198 4.550 -0.000 0.000 0.346 5 Y C -0.624 175.289 175.900 0.020 0.000 1.018 5 Y CA -0.782 57.323 58.100 0.008 0.000 1.050 5 Y CB 1.831 40.301 38.460 0.016 0.000 1.280 5 Y HN 0.413 nan 8.280 nan 0.000 0.474 6 Q N 0.773 120.684 119.800 0.185 0.000 2.345 6 Q HA 0.690 5.030 4.340 -0.000 0.000 0.275 6 Q C -1.518 174.537 176.000 0.092 0.000 1.063 6 Q CA -0.993 54.888 55.803 0.131 0.000 0.819 6 Q CB 3.282 32.082 28.738 0.104 0.000 1.356 6 Q HN 0.823 nan 8.270 nan 0.000 0.418 7 T N -1.340 113.261 114.554 0.078 0.000 2.923 7 T HA 0.643 4.993 4.350 -0.000 0.000 0.311 7 T C -2.871 171.835 174.700 0.010 0.000 1.183 7 T CA -1.763 60.353 62.100 0.027 0.000 1.020 7 T CB 1.828 70.714 68.868 0.030 0.000 1.165 7 T HN 0.259 nan 8.240 nan 0.000 0.482 8 P HA 0.393 nan 4.420 nan 0.000 0.276 8 P C 0.485 177.669 177.300 -0.193 0.000 1.244 8 P CA -0.702 62.349 63.100 -0.081 0.000 0.801 8 P CB 1.106 32.767 31.700 -0.066 0.000 1.006 9 R N 0.460 120.768 120.500 -0.320 0.000 2.189 9 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 9 R C 0.126 175.877 176.300 -0.915 0.000 1.074 9 R CA 1.250 57.032 56.100 -0.529 0.000 0.991 9 R CB -0.345 29.655 30.300 -0.501 0.000 0.883 9 R HN 0.589 nan 8.270 nan 0.000 0.457 10 Y N -0.923 118.976 120.300 -0.668 0.000 2.524 10 Y HA 0.540 5.089 4.550 -0.000 0.000 0.347 10 Y C -0.495 175.098 175.900 -0.511 0.000 1.005 10 Y CA -0.897 56.759 58.100 -0.740 0.000 1.025 10 Y CB 2.281 40.144 38.460 -0.995 0.000 1.275 10 Y HN -0.216 nan 8.280 nan 0.000 0.460 11 L N 2.866 123.927 121.223 -0.271 0.000 2.562 11 L HA 0.710 5.049 4.340 -0.000 0.000 0.266 11 L C -1.969 174.960 176.870 0.098 0.000 0.949 11 L CA -0.769 54.038 54.840 -0.056 0.000 0.879 11 L CB 1.735 43.764 42.059 -0.049 0.000 1.278 11 L HN 0.570 nan 8.230 nan 0.000 0.404 12 V N 6.536 126.545 119.914 0.159 0.000 2.459 12 V HA 0.684 4.804 4.120 -0.000 0.000 0.295 12 V C -0.794 175.376 176.094 0.127 0.000 1.029 12 V CA -0.318 62.094 62.300 0.186 0.000 0.874 12 V CB 1.842 33.777 31.823 0.186 0.000 0.985 12 V HN 0.680 nan 8.190 nan 0.000 0.438 13 I N 4.537 125.184 120.570 0.130 0.000 2.752 13 I HA 0.719 4.889 4.170 -0.000 0.000 0.295 13 I C 0.448 176.637 176.117 0.120 0.000 1.219 13 I CA -0.342 61.022 61.300 0.106 0.000 1.030 13 I CB 2.124 40.163 38.000 0.066 0.000 1.259 13 I HN 0.755 nan 8.210 nan 0.000 0.423 14 G N 3.308 112.176 108.800 0.113 0.000 2.572 14 G HA2 0.359 4.319 3.960 -0.000 0.000 0.261 14 G HA3 0.359 4.319 3.960 -0.000 0.000 0.261 14 G C -0.354 174.601 174.900 0.091 0.000 1.197 14 G CA -0.238 44.928 45.100 0.111 0.000 0.870 14 G HN 0.581 nan 8.290 nan 0.000 0.548 15 T N 0.169 114.775 114.554 0.087 0.000 2.934 15 T HA 0.365 4.714 4.350 -0.000 0.000 0.306 15 T C 1.649 176.386 174.700 0.061 0.000 1.042 15 T CA 1.280 63.425 62.100 0.075 0.000 1.145 15 T CB 0.825 69.731 68.868 0.064 0.000 0.982 15 T HN 1.828 nan 8.240 nan 0.000 0.544 16 G N 2.735 111.570 108.800 0.059 0.000 2.454 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 16 G C 0.242 175.160 174.900 0.031 0.000 1.138 16 G CA -0.025 45.101 45.100 0.042 0.000 0.667 16 G HN 0.719 nan 8.290 nan 0.000 0.512 17 K N 1.424 121.844 120.400 0.033 0.000 2.440 17 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 17 K C 0.651 177.252 176.600 0.001 0.000 0.980 17 K CA 0.142 56.441 56.287 0.020 0.000 0.953 17 K CB 0.628 33.145 32.500 0.029 0.000 0.925 17 K HN 0.353 nan 8.250 nan 0.000 0.497 18 K N 1.985 122.376 120.400 -0.016 0.000 2.168 18 K HA 0.277 4.596 4.320 -0.000 0.000 0.258 18 K C -0.434 176.128 176.600 -0.062 0.000 1.010 18 K CA -0.234 56.026 56.287 -0.045 0.000 0.929 18 K CB 0.544 33.015 32.500 -0.048 0.000 0.998 18 K HN 0.401 nan 8.250 nan 0.000 0.479 19 I N 1.722 122.228 120.570 -0.107 0.000 2.498 19 I HA 0.209 4.378 4.170 -0.000 0.000 0.290 19 I C -0.856 175.158 176.117 -0.171 0.000 1.032 19 I CA -0.729 60.490 61.300 -0.136 0.000 1.073 19 I CB 2.366 40.258 38.000 -0.180 0.000 1.251 19 I HN 0.492 nan 8.210 nan 0.000 0.426 20 T N 6.693 121.160 114.554 -0.144 0.000 2.934 20 T HA 0.482 4.832 4.350 -0.000 0.000 0.328 20 T C -0.284 174.335 174.700 -0.136 0.000 1.068 20 T CA -0.455 61.556 62.100 -0.147 0.000 1.018 20 T CB 0.515 69.325 68.868 -0.097 0.000 1.009 20 T HN 0.266 nan 8.240 nan 0.000 0.471 21 L N 3.310 124.415 121.223 -0.196 0.000 2.265 21 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 21 L C 0.525 177.412 176.870 0.028 0.000 1.058 21 L CA -0.812 53.956 54.840 -0.120 0.000 0.809 21 L CB 0.769 42.676 42.059 -0.255 0.000 1.179 21 L HN 0.450 nan 8.230 nan 0.000 0.429 22 E N 2.113 122.374 120.200 0.102 0.000 2.266 22 E HA 0.297 4.647 4.350 -0.000 0.000 0.277 22 E C -0.963 175.793 176.600 0.261 0.000 1.018 22 E CA -0.320 56.172 56.400 0.152 0.000 0.840 22 E CB 2.598 32.344 29.700 0.078 0.000 1.082 22 E HN 0.528 nan 8.360 nan 0.000 0.395 23 c N 2.182 120.948 118.600 0.277 0.000 2.505 23 c HA 0.498 5.068 4.570 -0.000 0.000 0.342 23 c C -0.451 173.781 174.090 0.237 0.000 1.121 23 c CA -0.254 56.203 56.329 0.213 0.000 1.306 23 c CB 0.515 43.075 42.510 0.083 0.000 1.897 23 c HN 0.637 nan 8.230 nan 0.000 0.446 24 S N 3.892 119.729 115.700 0.229 0.000 2.568 24 S HA 0.782 5.252 4.470 -0.000 0.000 0.302 24 S C -1.282 173.412 174.600 0.157 0.000 1.082 24 S CA -0.354 58.003 58.200 0.262 0.000 1.009 24 S CB 1.609 65.011 63.200 0.337 0.000 1.069 24 S HN 0.887 nan 8.310 nan 0.000 0.500 25 Q N 2.295 122.131 119.800 0.062 0.000 2.296 25 Q HA 0.266 4.606 4.340 -0.000 0.000 0.254 25 Q C -0.328 175.629 176.000 -0.070 0.000 0.936 25 Q CA -0.364 55.408 55.803 -0.052 0.000 0.834 25 Q CB 1.194 29.857 28.738 -0.125 0.000 1.340 25 Q HN 0.689 nan 8.270 nan 0.000 0.428 26 T N 3.487 118.017 114.554 -0.040 0.000 2.504 26 T HA -0.055 4.295 4.350 -0.000 0.000 0.243 26 T C 1.677 176.296 174.700 -0.136 0.000 1.206 26 T CA 1.564 63.633 62.100 -0.052 0.000 1.356 26 T CB -0.299 68.567 68.868 -0.003 0.000 0.910 26 T HN 0.812 nan 8.240 nan 0.000 0.393 27 M N -0.112 119.367 119.600 -0.201 0.000 2.492 27 M HA -0.363 4.117 4.480 -0.000 0.000 0.147 27 M C 1.479 177.730 176.300 -0.083 0.000 0.703 27 M CA 1.962 57.085 55.300 -0.295 0.000 0.477 27 M CB -1.835 30.264 32.600 -0.835 0.000 1.586 27 M HN 0.865 nan 8.290 nan 0.000 0.258 28 G N 0.302 109.072 108.800 -0.050 0.000 2.132 28 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 28 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 28 G C -0.171 174.817 174.900 0.146 0.000 1.000 28 G CA 0.399 45.521 45.100 0.036 0.000 0.693 28 G HN 0.759 nan 8.290 nan 0.000 0.515 29 H N -0.047 118.993 119.070 -0.051 0.000 2.652 29 H HA 0.212 4.768 4.556 -0.000 0.000 0.349 29 H C 0.806 176.119 175.328 -0.024 0.000 1.099 29 H CA -0.310 55.726 56.048 -0.020 0.000 1.417 29 H CB 1.136 30.891 29.762 -0.012 0.000 1.457 29 H HN 0.095 nan 8.280 nan 0.000 0.568 30 D N 1.266 121.729 120.400 0.106 0.000 2.149 30 D HA -0.053 4.587 4.640 -0.000 0.000 0.206 30 D C 0.643 176.927 176.300 -0.027 0.000 0.967 30 D CA 1.267 55.290 54.000 0.038 0.000 0.848 30 D CB 0.488 41.324 40.800 0.059 0.000 0.998 30 D HN 0.427 nan 8.370 nan 0.000 0.474 31 K N 0.043 120.443 120.400 -0.000 0.000 2.345 31 K HA 0.456 4.775 4.320 -0.000 0.000 0.255 31 K C -1.115 175.472 176.600 -0.021 0.000 0.934 31 K CA -0.456 55.750 56.287 -0.134 0.000 0.801 31 K CB 1.515 33.957 32.500 -0.096 0.000 1.137 31 K HN -0.124 nan 8.250 nan 0.000 0.424 32 M N 3.383 122.958 119.600 -0.041 0.000 4.043 32 M HA -0.141 4.339 4.480 -0.000 0.000 0.157 32 M C -2.221 173.852 176.300 -0.379 0.000 1.531 32 M CA 0.549 55.677 55.300 -0.286 0.000 1.096 32 M CB -0.646 31.596 32.600 -0.596 0.000 1.346 32 M HN 0.673 nan 8.290 nan 0.000 0.195 33 Y N 1.372 121.656 120.300 -0.026 0.000 2.544 33 Y HA 0.706 5.255 4.550 -0.000 0.000 0.342 33 Y C -0.915 174.967 175.900 -0.029 0.000 1.062 33 Y CA -0.717 57.386 58.100 0.007 0.000 1.023 33 Y CB 1.550 39.900 38.460 -0.183 0.000 1.308 33 Y HN 0.590 nan 8.280 nan 0.000 0.457 34 W N 2.426 123.828 121.300 0.169 0.000 2.600 34 W HA 0.636 5.296 4.660 -0.000 0.000 0.325 34 W C -1.495 174.991 176.519 -0.054 0.000 1.034 34 W CA -0.625 56.783 57.345 0.105 0.000 1.226 34 W CB 1.388 30.909 29.460 0.102 0.000 1.379 34 W HN 0.409 nan 8.180 nan 0.000 0.466 35 Y N 1.987 122.629 120.300 0.570 0.000 2.485 35 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 35 Y C 0.112 176.199 175.900 0.311 0.000 0.998 35 Y CA -1.070 57.260 58.100 0.385 0.000 1.059 35 Y CB 2.223 40.882 38.460 0.330 0.000 1.234 35 Y HN 0.203 nan 8.280 nan 0.000 0.461 36 Q N 2.721 122.724 119.800 0.339 0.000 2.337 36 Q HA 0.351 4.691 4.340 -0.000 0.000 0.266 36 Q C -1.579 174.449 176.000 0.046 0.000 1.023 36 Q CA -0.846 54.971 55.803 0.023 0.000 0.829 36 Q CB 2.091 30.797 28.738 -0.053 0.000 1.306 36 Q HN 0.804 nan 8.270 nan 0.000 0.449 37 Q N 3.487 123.244 119.800 -0.071 0.000 2.786 37 Q HA 0.215 4.555 4.340 -0.000 0.000 0.240 37 Q C -1.477 174.490 176.000 -0.055 0.000 0.928 37 Q CA -0.558 55.219 55.803 -0.043 0.000 0.721 37 Q CB 1.051 29.758 28.738 -0.052 0.000 1.318 37 Q HN 0.605 nan 8.270 nan 0.000 0.474 38 D N 4.904 125.293 120.400 -0.019 0.000 2.455 38 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 38 D C -2.278 174.020 176.300 -0.003 0.000 1.138 38 D CA -0.939 53.060 54.000 -0.002 0.000 0.877 38 D CB 0.755 41.574 40.800 0.031 0.000 1.187 38 D HN 0.308 nan 8.370 nan 0.000 0.451 39 P HA -0.016 nan 4.420 nan 0.000 0.261 39 P C 0.987 178.290 177.300 0.005 0.000 1.165 39 P CA 0.988 64.093 63.100 0.009 0.000 0.759 39 P CB 0.492 32.209 31.700 0.029 0.000 0.772 40 G N 2.303 111.099 108.800 -0.007 0.000 4.165 40 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.211 40 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.211 40 G C 0.296 175.182 174.900 -0.024 0.000 1.469 40 G CA 0.263 45.357 45.100 -0.010 0.000 0.964 40 G HN 0.616 nan 8.290 nan 0.000 0.613 41 M N 2.409 121.998 119.600 -0.018 0.000 2.103 41 M HA 0.559 5.039 4.480 -0.000 0.000 0.291 41 M C 1.029 177.280 176.300 -0.081 0.000 1.216 41 M CA -0.009 55.272 55.300 -0.032 0.000 1.132 41 M CB -0.043 32.562 32.600 0.008 0.000 1.396 41 M HN 0.662 nan 8.290 nan 0.000 0.479 42 E N 1.607 121.725 120.200 -0.136 0.000 3.136 42 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 42 E C -0.840 175.596 176.600 -0.274 0.000 1.454 42 E CA -0.388 55.889 56.400 -0.206 0.000 1.194 42 E CB 0.225 29.795 29.700 -0.217 0.000 1.175 42 E HN 0.705 nan 8.360 nan 0.000 0.726 43 L N 0.911 121.955 121.223 -0.298 0.000 2.312 43 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 43 L C 0.218 176.954 176.870 -0.222 0.000 1.070 43 L CA -0.396 54.307 54.840 -0.228 0.000 0.805 43 L CB 0.692 42.550 42.059 -0.335 0.000 1.174 43 L HN 0.361 nan 8.230 nan 0.000 0.434 44 H N 3.918 123.109 119.070 0.203 0.000 2.495 44 H HA 0.347 4.903 4.556 -0.000 0.000 0.348 44 H C -0.690 174.874 175.328 0.394 0.000 1.113 44 H CA -0.659 55.534 56.048 0.243 0.000 1.195 44 H CB 2.695 32.532 29.762 0.125 0.000 1.521 44 H HN 0.404 nan 8.280 nan 0.000 0.509 45 L N 5.181 126.670 121.223 0.443 0.000 2.278 45 L HA 0.141 4.480 4.340 -0.000 0.000 0.287 45 L C 1.344 178.264 176.870 0.084 0.000 1.072 45 L CA -0.138 54.788 54.840 0.144 0.000 0.819 45 L CB 0.229 42.357 42.059 0.115 0.000 1.176 45 L HN 0.679 nan 8.230 nan 0.000 0.435 46 I N 1.217 121.805 120.570 0.029 0.000 3.172 46 I HA 0.185 4.355 4.170 -0.000 0.000 0.278 46 I C 0.309 176.135 176.117 -0.485 0.000 1.174 46 I CA 0.012 61.207 61.300 -0.175 0.000 1.445 46 I CB 0.196 38.115 38.000 -0.135 0.000 1.175 46 I HN 0.494 nan 8.210 nan 0.000 0.447 47 H N 0.459 119.641 119.070 0.187 0.000 3.012 47 H HA 0.480 5.035 4.556 -0.000 0.000 0.367 47 H C -1.787 173.739 175.328 0.330 0.000 1.211 47 H CA -0.593 55.581 56.048 0.209 0.000 1.139 47 H CB 2.156 32.010 29.762 0.153 0.000 1.838 47 H HN 0.194 nan 8.280 nan 0.000 0.550 48 Y N -0.955 119.462 120.300 0.194 0.000 2.562 48 Y HA 0.635 5.184 4.550 -0.000 0.000 0.345 48 Y C -0.890 174.909 175.900 -0.168 0.000 1.045 48 Y CA -0.929 57.130 58.100 -0.069 0.000 1.028 48 Y CB 2.029 40.254 38.460 -0.391 0.000 1.297 48 Y HN 0.490 nan 8.280 nan 0.000 0.463 49 S N 1.500 116.952 115.700 -0.414 0.000 2.538 49 S HA 0.412 4.882 4.470 -0.000 0.000 0.288 49 S C -0.985 173.309 174.600 -0.510 0.000 1.108 49 S CA -0.635 57.241 58.200 -0.541 0.000 0.971 49 S CB 0.632 63.386 63.200 -0.743 0.000 1.041 49 S HN 0.775 nan 8.310 nan 0.000 0.483 50 Y N 3.701 123.896 120.300 -0.175 0.000 2.490 50 Y HA 0.328 4.878 4.550 -0.000 0.000 0.281 50 Y C 1.829 177.648 175.900 -0.134 0.000 1.174 50 Y CA 0.552 58.579 58.100 -0.122 0.000 1.295 50 Y CB 0.165 38.589 38.460 -0.061 0.000 1.062 50 Y HN 1.088 nan 8.280 nan 0.000 0.522 51 G N -0.640 108.107 108.800 -0.087 0.000 2.659 51 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 51 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 51 G C 0.357 175.224 174.900 -0.055 0.000 1.191 51 G CA -0.478 44.564 45.100 -0.097 0.000 1.141 51 G HN 0.119 nan 8.290 nan 0.000 0.581 52 V N 0.089 119.989 119.914 -0.023 0.000 0.685 52 V HA -0.367 3.753 4.120 -0.000 0.000 0.092 52 V C 1.471 177.562 176.094 -0.005 0.000 0.867 52 V CA 3.741 66.038 62.300 -0.006 0.000 3.115 52 V CB -1.058 30.770 31.823 0.007 0.000 0.242 52 V HN 1.933 nan 8.190 nan 0.000 0.183 53 N N -0.525 118.176 118.700 0.001 0.000 2.390 53 N HA 0.205 4.944 4.740 -0.000 0.000 0.259 53 N C -0.540 174.972 175.510 0.003 0.000 1.395 53 N CA 0.772 53.826 53.050 0.006 0.000 0.852 53 N CB 0.923 39.415 38.487 0.009 0.000 1.371 53 N HN 0.735 nan 8.380 nan 0.000 0.491 54 S N 0.253 115.947 115.700 -0.011 0.000 2.429 54 S HA 0.619 5.089 4.470 -0.000 0.000 0.302 54 S C -0.410 174.146 174.600 -0.073 0.000 1.115 54 S CA -0.190 57.995 58.200 -0.025 0.000 1.095 54 S CB 0.206 63.422 63.200 0.028 0.000 0.987 54 S HN 0.264 nan 8.310 nan 0.000 0.474 55 T N 2.507 117.021 114.554 -0.067 0.000 2.879 55 T HA 0.670 5.019 4.350 -0.000 0.000 0.290 55 T C -1.294 173.318 174.700 -0.148 0.000 0.993 55 T CA -0.928 61.137 62.100 -0.058 0.000 0.975 55 T CB 1.524 70.407 68.868 0.024 0.000 0.981 55 T HN 0.563 nan 8.240 nan 0.000 0.439 56 E N 1.786 121.807 120.200 -0.297 0.000 2.369 56 E HA 0.508 4.858 4.350 -0.000 0.000 0.270 56 E C -0.973 175.529 176.600 -0.163 0.000 0.909 56 E CA -1.085 55.096 56.400 -0.365 0.000 0.775 56 E CB 2.501 31.702 29.700 -0.833 0.000 1.270 56 E HN 0.491 nan 8.360 nan 0.000 0.445 57 K N 0.286 120.678 120.400 -0.013 0.000 2.144 57 K HA 0.475 4.795 4.320 -0.000 0.000 0.270 57 K C 0.436 177.113 176.600 0.127 0.000 1.005 57 K CA -0.150 56.180 56.287 0.073 0.000 0.932 57 K CB 1.086 33.617 32.500 0.052 0.000 1.021 57 K HN 0.601 nan 8.250 nan 0.000 0.462 58 G N 0.418 109.261 108.800 0.072 0.000 2.525 58 G HA2 0.015 3.974 3.960 -0.000 0.000 0.287 58 G HA3 0.015 3.974 3.960 -0.000 0.000 0.287 58 G C -0.040 174.903 174.900 0.072 0.000 1.350 58 G CA -0.537 44.644 45.100 0.135 0.000 1.039 58 G HN 0.775 nan 8.290 nan 0.000 0.513 59 D N -1.615 118.833 120.400 0.081 0.000 2.350 59 D HA -0.059 4.580 4.640 -0.000 0.000 0.216 59 D C 0.819 177.129 176.300 0.016 0.000 0.968 59 D CA 0.154 54.190 54.000 0.059 0.000 0.894 59 D CB 0.059 40.909 40.800 0.082 0.000 0.909 59 D HN 0.099 nan 8.370 nan 0.000 0.520 60 L N 0.923 122.144 121.223 -0.003 0.000 2.264 60 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 60 L C -0.452 176.390 176.870 -0.047 0.000 1.039 60 L CA -0.366 54.445 54.840 -0.048 0.000 0.829 60 L CB 1.320 43.347 42.059 -0.053 0.000 1.211 60 L HN -0.232 nan 8.230 nan 0.000 0.427 61 S N 2.785 118.467 115.700 -0.031 0.000 3.024 61 S HA 0.192 4.662 4.470 -0.000 0.000 0.316 61 S C 0.383 174.984 174.600 0.002 0.000 1.197 61 S CA -0.204 57.987 58.200 -0.015 0.000 1.097 61 S CB -0.500 62.699 63.200 -0.001 0.000 1.471 61 S HN 0.763 nan 8.310 nan 0.000 0.543 62 S N 2.504 118.204 115.700 -0.001 0.000 2.722 62 S HA 0.502 4.971 4.470 -0.000 0.000 0.292 62 S C -0.053 174.582 174.600 0.059 0.000 1.135 62 S CA -0.998 57.232 58.200 0.050 0.000 1.003 62 S CB 0.985 64.225 63.200 0.067 0.000 1.067 62 S HN 0.571 nan 8.310 nan 0.000 0.546 66 T N -0.728 113.706 114.554 -0.199 0.000 2.885 66 T HA 0.847 5.197 4.350 -0.000 0.000 0.285 66 T C 0.034 174.431 174.700 -0.505 0.000 1.019 66 T CA -0.358 61.562 62.100 -0.301 0.000 1.010 66 T CB 1.047 69.810 68.868 -0.174 0.000 1.022 66 T HN 1.951 nan 8.240 nan 0.000 0.466 67 V N 0.181 119.715 119.914 -0.634 0.000 3.019 67 V HA 0.996 5.116 4.120 -0.000 0.000 0.317 67 V C -0.099 175.866 176.094 -0.215 0.000 1.094 67 V CA -0.722 61.266 62.300 -0.519 0.000 1.000 67 V CB 1.342 32.741 31.823 -0.707 0.000 1.060 67 V HN 1.386 nan 8.190 nan 0.000 0.443 68 S N 1.454 117.102 115.700 -0.085 0.000 2.564 68 S HA 0.855 5.325 4.470 -0.000 0.000 0.274 68 S C -0.883 173.847 174.600 0.217 0.000 1.124 68 S CA -0.894 57.335 58.200 0.049 0.000 0.869 68 S CB 2.343 65.547 63.200 0.007 0.000 1.105 68 S HN 1.185 nan 8.310 nan 0.000 0.472 69 R N 1.691 122.309 120.500 0.197 0.000 2.521 69 R HA 0.639 4.979 4.340 -0.000 0.000 0.295 69 R C -0.902 175.456 176.300 0.098 0.000 1.183 69 R CA -0.393 55.827 56.100 0.199 0.000 0.957 69 R CB 0.351 30.723 30.300 0.120 0.000 1.171 69 R HN 0.743 nan 8.270 nan 0.000 0.494 70 I N 1.904 122.537 120.570 0.105 0.000 3.790 70 I HA 0.334 4.504 4.170 -0.000 0.000 0.305 70 I C -0.045 176.111 176.117 0.065 0.000 1.253 70 I CA 0.303 61.646 61.300 0.072 0.000 1.355 70 I CB 0.295 38.337 38.000 0.069 0.000 1.137 70 I HN 0.407 nan 8.210 nan 0.000 0.435 71 R N -1.130 119.421 120.500 0.085 0.000 2.686 71 R HA 0.429 4.769 4.340 -0.000 0.000 0.286 71 R C 1.023 177.309 176.300 -0.023 0.000 0.969 71 R CA -0.225 55.898 56.100 0.040 0.000 0.898 71 R CB 1.145 31.500 30.300 0.092 0.000 1.183 71 R HN -0.154 nan 8.270 nan 0.000 0.456 72 T N 0.542 115.061 114.554 -0.060 0.000 2.803 72 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 72 T C 0.958 175.576 174.700 -0.138 0.000 1.052 72 T CA 1.626 63.676 62.100 -0.083 0.000 1.136 72 T CB -0.082 68.749 68.868 -0.062 0.000 0.864 72 T HN 0.606 nan 8.240 nan 0.000 0.467 73 E N 0.284 120.326 120.200 -0.263 0.000 2.150 73 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 73 E C 0.279 176.583 176.600 -0.493 0.000 0.985 73 E CA 0.744 56.850 56.400 -0.490 0.000 0.814 73 E CB 0.055 29.259 29.700 -0.826 0.000 0.752 73 E HN 0.601 nan 8.360 nan 0.000 0.466 74 H N -1.040 118.082 119.070 0.088 0.000 2.609 74 H HA 0.239 4.795 4.556 -0.000 0.000 0.344 74 H C -1.407 174.074 175.328 0.255 0.000 1.040 74 H CA -0.758 55.375 56.048 0.142 0.000 1.216 74 H CB 0.735 30.561 29.762 0.106 0.000 1.529 74 H HN 0.026 nan 8.280 nan 0.000 0.519 75 F N 5.082 125.149 119.950 0.195 0.000 2.523 75 F HA 0.247 4.774 4.527 -0.000 0.000 0.322 75 F C -2.536 173.500 175.800 0.395 0.000 1.361 75 F CA -2.034 56.090 58.000 0.207 0.000 1.151 75 F CB 1.209 40.264 39.000 0.092 0.000 1.391 75 F HN 0.267 nan 8.300 nan 0.000 0.566 76 P HA 0.079 nan 4.420 nan 0.000 0.272 76 P C -1.089 176.105 177.300 -0.177 0.000 1.223 76 P CA -0.067 63.083 63.100 0.083 0.000 0.784 76 P CB 2.406 34.119 31.700 0.023 0.000 0.923 77 L N 1.675 122.686 121.223 -0.354 0.000 2.365 77 L HA 0.575 4.914 4.340 -0.000 0.000 0.273 77 L C -0.634 175.950 176.870 -0.477 0.000 1.000 77 L CA 0.022 54.452 54.840 -0.684 0.000 0.819 77 L CB 2.051 43.297 42.059 -1.354 0.000 1.284 77 L HN 0.341 nan 8.230 nan 0.000 0.418 78 T N 4.644 118.943 114.554 -0.425 0.000 2.893 78 T HA 0.632 4.982 4.350 -0.000 0.000 0.293 78 T C -1.034 173.481 174.700 -0.307 0.000 1.027 78 T CA -0.456 61.458 62.100 -0.311 0.000 0.988 78 T CB 1.715 70.452 68.868 -0.218 0.000 1.043 78 T HN 0.277 nan 8.240 nan 0.000 0.461 79 L N 3.175 124.229 121.223 -0.282 0.000 2.346 79 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 79 L C 1.646 178.417 176.870 -0.166 0.000 1.006 79 L CA -0.694 53.984 54.840 -0.269 0.000 0.817 79 L CB 1.532 43.362 42.059 -0.382 0.000 1.272 79 L HN 0.686 nan 8.230 nan 0.000 0.421 80 E N 1.438 121.566 120.200 -0.119 0.000 1.993 80 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 80 E C 0.499 177.078 176.600 -0.035 0.000 0.999 80 E CA 1.014 57.377 56.400 -0.062 0.000 0.850 80 E CB -0.474 29.205 29.700 -0.035 0.000 0.796 80 E HN 0.480 nan 8.360 nan 0.000 0.482 81 S N 0.522 116.223 115.700 0.002 0.000 2.462 81 S HA 0.635 5.105 4.470 -0.000 0.000 0.294 81 S C -0.158 174.491 174.600 0.083 0.000 1.144 81 S CA -0.479 57.741 58.200 0.034 0.000 1.088 81 S CB 1.637 64.865 63.200 0.046 0.000 1.009 81 S HN 0.579 nan 8.310 nan 0.000 0.484 82 A N 3.983 126.854 122.820 0.086 0.000 2.425 82 A HA 0.648 4.967 4.320 -0.000 0.000 0.249 82 A C 0.419 178.139 177.584 0.226 0.000 1.084 82 A CA -0.533 51.610 52.037 0.178 0.000 0.781 82 A CB 0.247 19.310 19.000 0.105 0.000 1.019 82 A HN 0.926 nan 8.150 nan 0.000 0.490 83 R N 1.861 122.564 120.500 0.339 0.000 2.725 83 R HA 0.338 4.678 4.340 -0.000 0.000 0.277 83 R C -2.247 174.057 176.300 0.006 0.000 0.987 83 R CA -1.842 54.290 56.100 0.052 0.000 0.901 83 R CB 1.877 32.083 30.300 -0.157 0.000 1.207 83 R HN 0.371 nan 8.270 nan 0.000 0.463 84 P HA -0.277 nan 4.420 nan 0.000 0.219 84 P C 1.074 178.382 177.300 0.013 0.000 1.151 84 P CA 1.713 64.839 63.100 0.043 0.000 0.850 84 P CB 0.221 31.943 31.700 0.037 0.000 0.784 85 S N -2.690 112.949 115.700 -0.101 0.000 2.522 85 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 85 S C 1.635 176.200 174.600 -0.058 0.000 0.986 85 S CA 0.457 58.594 58.200 -0.106 0.000 0.929 85 S CB -1.151 61.950 63.200 -0.164 0.000 0.769 85 S HN 0.246 nan 8.310 nan 0.000 0.529 86 H N 1.467 120.608 119.070 0.118 0.000 2.548 86 H HA 0.196 4.752 4.556 -0.000 0.000 0.268 86 H C 0.170 175.638 175.328 0.233 0.000 0.975 86 H CA 0.561 56.719 56.048 0.184 0.000 1.195 86 H CB -0.692 29.151 29.762 0.135 0.000 1.397 86 H HN 0.346 nan 8.280 nan 0.000 0.572 87 T N 2.548 117.254 114.554 0.253 0.000 2.759 87 T HA 0.219 4.569 4.350 -0.000 0.000 0.273 87 T C 0.694 175.504 174.700 0.183 0.000 0.938 87 T CA 0.373 62.606 62.100 0.222 0.000 1.197 87 T CB -0.020 68.951 68.868 0.172 0.000 0.887 87 T HN 0.526 nan 8.240 nan 0.000 0.540 88 S N 2.814 118.636 115.700 0.203 0.000 2.979 88 S HA 0.409 4.879 4.470 -0.000 0.000 0.302 88 S C -1.908 172.716 174.600 0.040 0.000 1.250 88 S CA -1.067 57.166 58.200 0.056 0.000 1.148 88 S CB 1.449 64.594 63.200 -0.092 0.000 1.409 88 S HN 0.521 nan 8.310 nan 0.000 0.517 89 Q N 0.065 119.784 119.800 -0.136 0.000 2.353 89 Q HA 0.565 4.905 4.340 -0.000 0.000 0.268 89 Q C -2.220 173.664 176.000 -0.193 0.000 1.045 89 Q CA -0.549 55.225 55.803 -0.050 0.000 0.811 89 Q CB 1.685 30.414 28.738 -0.015 0.000 1.305 89 Q HN 0.715 nan 8.270 nan 0.000 0.447 90 Y N 3.174 123.562 120.300 0.146 0.000 2.338 90 Y HA 0.402 4.952 4.550 -0.000 0.000 0.328 90 Y C -0.558 175.594 175.900 0.420 0.000 0.965 90 Y CA -0.520 57.747 58.100 0.278 0.000 1.208 90 Y CB 1.200 39.767 38.460 0.179 0.000 1.132 90 Y HN 0.429 nan 8.280 nan 0.000 0.469 91 L N 3.545 125.095 121.223 0.545 0.000 2.295 91 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 91 L C -0.257 176.803 176.870 0.317 0.000 1.035 91 L CA -0.618 54.478 54.840 0.428 0.000 0.806 91 L CB 1.288 43.589 42.059 0.403 0.000 1.214 91 L HN 0.666 nan 8.230 nan 0.000 0.426 92 c N 3.607 122.145 118.600 -0.102 0.000 2.388 92 c HA 0.890 5.460 4.570 -0.000 0.000 0.362 92 c C 0.382 174.330 174.090 -0.236 0.000 1.266 92 c CA -0.309 55.661 56.329 -0.598 0.000 2.028 92 c CB 0.029 42.023 42.510 -0.860 0.000 2.440 92 c HN 0.919 nan 8.230 nan 0.000 0.547 93 A N 3.850 126.521 122.820 -0.249 0.000 2.556 93 A HA 0.918 5.237 4.320 -0.000 0.000 0.294 93 A C -0.629 176.932 177.584 -0.039 0.000 1.091 93 A CA -0.127 51.716 52.037 -0.324 0.000 0.704 93 A CB 1.684 20.093 19.000 -0.985 0.000 1.300 93 A HN 1.660 nan 8.150 nan 0.000 0.406 94 S N 0.096 115.810 115.700 0.023 0.000 2.541 94 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 94 S C -0.577 174.244 174.600 0.369 0.000 1.133 94 S CA 0.206 58.545 58.200 0.232 0.000 0.876 94 S CB 1.508 64.805 63.200 0.162 0.000 1.105 94 S HN 2.037 nan 8.310 nan 0.000 0.470 95 S N 1.122 117.058 115.700 0.394 0.000 2.566 95 S HA 1.030 5.500 4.470 -0.000 0.000 0.298 95 S C 0.162 174.746 174.600 -0.026 0.000 1.083 95 S CA -0.436 57.937 58.200 0.288 0.000 0.978 95 S CB 1.218 64.603 63.200 0.310 0.000 1.073 95 S HN 2.083 nan 8.310 nan 0.000 0.491 96 G N 0.074 108.669 108.800 -0.342 0.000 2.328 96 G HA2 0.406 4.365 3.960 -0.000 0.000 0.295 96 G HA3 0.406 4.365 3.960 -0.000 0.000 0.295 96 G C -1.870 172.497 174.900 -0.889 0.000 1.413 96 G CA -1.075 43.481 45.100 -0.906 0.000 0.817 96 G HN 0.879 nan 8.290 nan 0.000 0.546 97 L N 1.330 121.970 121.223 -0.972 0.000 2.534 97 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 97 L C 1.971 178.702 176.870 -0.233 0.000 1.178 97 L CA -0.042 54.411 54.840 -0.644 0.000 0.907 97 L CB 0.621 42.401 42.059 -0.466 0.000 1.164 97 L HN 0.720 nan 8.230 nan 0.000 0.482 98 R N 2.533 122.978 120.500 -0.091 0.000 2.043 98 R HA 0.100 4.440 4.340 -0.000 0.000 0.221 98 R C -0.034 176.251 176.300 -0.025 0.000 1.196 98 R CA 1.010 57.126 56.100 0.027 0.000 0.949 98 R CB 0.158 30.538 30.300 0.134 0.000 0.838 98 R HN 0.865 nan 8.270 nan 0.000 0.446 99 D N -3.242 117.143 120.400 -0.025 0.000 3.010 99 D HA 0.288 4.928 4.640 -0.000 0.000 0.353 99 D C -0.170 176.124 176.300 -0.011 0.000 1.415 99 D CA 0.023 54.007 54.000 -0.027 0.000 0.864 99 D CB 0.526 41.318 40.800 -0.013 0.000 1.445 99 D HN 0.170 nan 8.370 nan 0.000 0.516 100 R N -1.544 118.955 120.500 -0.000 0.000 1.196 100 R HA -0.237 4.103 4.340 -0.000 0.000 0.018 100 R C 1.021 177.335 176.300 0.024 0.000 0.961 100 R CA 1.948 58.055 56.100 0.011 0.000 1.985 100 R CB -1.781 28.527 30.300 0.012 0.000 0.134 100 R HN 0.570 nan 8.270 nan 0.000 0.731 101 G N -1.270 107.553 108.800 0.038 0.000 4.314 101 G HA2 0.200 4.160 3.960 -0.000 0.000 0.166 101 G HA3 0.200 4.160 3.960 -0.000 0.000 0.166 101 G C -1.245 173.744 174.900 0.147 0.000 1.213 101 G CA -0.108 45.039 45.100 0.078 0.000 1.027 101 G HN 0.048 nan 8.290 nan 0.000 0.352 102 L N 2.472 123.765 121.223 0.117 0.000 2.331 102 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 102 L C 0.057 177.047 176.870 0.199 0.000 1.106 102 L CA -1.357 53.582 54.840 0.164 0.000 0.824 102 L CB 0.122 42.229 42.059 0.081 0.000 1.142 102 L HN 0.366 nan 8.230 nan 0.000 0.443 106 Q N 2.153 121.714 119.800 -0.398 0.000 2.316 106 Q HA 0.447 4.787 4.340 -0.000 0.000 0.264 106 Q C -1.708 174.017 176.000 -0.459 0.000 0.987 106 Q CA -0.619 54.995 55.803 -0.315 0.000 0.852 106 Q CB 0.976 29.564 28.738 -0.249 0.000 1.287 106 Q HN 0.468 nan 8.270 nan 0.000 0.448 107 Y N 2.570 122.842 120.300 -0.046 0.000 2.350 107 Y HA 0.442 4.991 4.550 -0.000 0.000 0.338 107 Y C -0.914 174.916 175.900 -0.116 0.000 0.961 107 Y CA -0.646 57.452 58.100 -0.002 0.000 1.100 107 Y CB 1.243 39.706 38.460 0.006 0.000 1.179 107 Y HN 0.522 nan 8.280 nan 0.000 0.454 108 F N 1.193 121.183 119.950 0.066 0.000 2.450 108 F HA 0.646 5.173 4.527 -0.000 0.000 0.332 108 F C 1.008 176.796 175.800 -0.021 0.000 1.093 108 F CA -0.743 57.262 58.000 0.008 0.000 1.003 108 F CB 1.477 40.456 39.000 -0.035 0.000 1.151 108 F HN 0.617 nan 8.300 nan 0.000 0.474 109 G N 2.225 111.100 108.800 0.124 0.000 2.651 109 G HA2 0.258 4.217 3.960 -0.000 0.000 0.260 109 G HA3 0.258 4.217 3.960 -0.000 0.000 0.260 109 G C -1.784 173.163 174.900 0.079 0.000 1.216 109 G CA -0.894 44.233 45.100 0.045 0.000 0.913 109 G HN 0.478 nan 8.290 nan 0.000 0.535 110 P HA 0.147 nan 4.420 nan 0.000 0.224 110 P C 0.893 178.194 177.300 0.002 0.000 1.157 110 P CA 1.292 64.397 63.100 0.009 0.000 0.799 110 P CB 0.183 31.877 31.700 -0.010 0.000 0.809 111 G N -1.067 107.756 108.800 0.038 0.000 2.662 111 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.686 111 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.686 111 G C -1.028 173.868 174.900 -0.006 0.000 1.271 111 G CA -0.704 44.438 45.100 0.070 0.000 0.816 111 G HN 0.131 nan 8.290 nan 0.000 0.608 112 T N 1.450 116.043 114.554 0.066 0.000 2.815 112 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 112 T C 0.342 175.038 174.700 -0.007 0.000 1.000 112 T CA -0.620 61.459 62.100 -0.035 0.000 0.958 112 T CB 1.442 70.336 68.868 0.043 0.000 0.944 112 T HN 0.647 nan 8.240 nan 0.000 0.442 113 R N 3.724 124.109 120.500 -0.192 0.000 2.205 113 R HA 0.356 4.696 4.340 -0.000 0.000 0.342 113 R C -0.786 175.507 176.300 -0.012 0.000 1.058 113 R CA -0.599 55.460 56.100 -0.070 0.000 0.904 113 R CB 0.222 30.462 30.300 -0.100 0.000 1.089 113 R HN 0.452 nan 8.270 nan 0.000 0.471 114 L N 3.182 124.497 121.223 0.153 0.000 2.399 114 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 114 L C -0.610 176.413 176.870 0.256 0.000 1.114 114 L CA 0.401 55.349 54.840 0.180 0.000 0.804 114 L CB 1.940 44.139 42.059 0.234 0.000 1.146 114 L HN 0.545 nan 8.230 nan 0.000 0.451 115 T N 3.233 117.951 114.554 0.274 0.000 2.991 115 T HA 0.485 4.835 4.350 -0.000 0.000 0.303 115 T C -1.140 173.681 174.700 0.202 0.000 1.015 115 T CA -0.423 61.823 62.100 0.244 0.000 1.007 115 T CB 1.508 70.498 68.868 0.202 0.000 1.034 115 T HN 0.255 nan 8.240 nan 0.000 0.446 116 V N 3.147 123.175 119.914 0.190 0.000 2.334 116 V HA 0.561 4.680 4.120 -0.000 0.000 0.281 116 V C 0.486 176.687 176.094 0.180 0.000 1.016 116 V CA -0.566 61.837 62.300 0.173 0.000 0.832 116 V CB 1.381 33.304 31.823 0.167 0.000 0.999 116 V HN 0.962 nan 8.190 nan 0.000 0.439 117 T N 2.572 117.243 114.554 0.195 0.000 2.902 117 T HA 0.235 4.585 4.350 -0.000 0.000 0.283 117 T C 0.999 175.792 174.700 0.155 0.000 1.009 117 T CA -0.337 61.894 62.100 0.218 0.000 1.051 117 T CB 1.584 70.646 68.868 0.323 0.000 0.999 117 T HN 0.832 nan 8.240 nan 0.000 0.474 118 E N 2.503 122.779 120.200 0.126 0.000 2.023 118 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 118 E C -0.011 176.639 176.600 0.083 0.000 1.003 118 E CA 1.484 57.935 56.400 0.086 0.000 0.809 118 E CB 0.099 29.835 29.700 0.061 0.000 0.755 118 E HN 0.750 nan 8.360 nan 0.000 0.449 119 D N -1.769 118.686 120.400 0.091 0.000 2.481 119 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 119 D C 0.643 177.030 176.300 0.145 0.000 1.057 119 D CA -0.360 53.693 54.000 0.088 0.000 0.848 119 D CB 1.538 42.367 40.800 0.049 0.000 1.388 119 D HN -0.055 nan 8.370 nan 0.000 0.475 120 L N 2.554 123.879 121.223 0.169 0.000 2.395 120 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 120 L C 2.042 179.120 176.870 0.347 0.000 1.130 120 L CA 0.529 55.533 54.840 0.274 0.000 0.826 120 L CB -0.241 42.011 42.059 0.322 0.000 0.941 120 L HN 0.397 nan 8.230 nan 0.000 0.451 121 K N 0.861 121.370 120.400 0.182 0.000 2.442 121 K HA -0.192 4.128 4.320 -0.000 0.000 0.199 121 K C 1.360 178.063 176.600 0.171 0.000 1.044 121 K CA 1.465 57.817 56.287 0.108 0.000 0.941 121 K CB -0.259 32.219 32.500 -0.036 0.000 0.759 121 K HN 0.309 nan 8.250 nan 0.000 0.472 122 N N -0.598 118.225 118.700 0.204 0.000 2.331 122 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 122 N C -0.650 175.132 175.510 0.454 0.000 1.019 122 N CA 0.570 53.755 53.050 0.224 0.000 0.881 122 N CB 0.254 38.751 38.487 0.016 0.000 0.972 122 N HN -0.072 nan 8.380 nan 0.000 0.435 123 V N 1.562 121.708 119.914 0.388 0.000 2.521 123 V HA 0.125 4.244 4.120 -0.000 0.000 0.286 123 V C -0.584 175.581 176.094 0.118 0.000 1.034 123 V CA 0.379 62.934 62.300 0.425 0.000 1.045 123 V CB -0.137 31.871 31.823 0.308 0.000 0.974 123 V HN 0.050 nan 8.190 nan 0.000 0.480 124 F N 6.020 126.156 119.950 0.311 0.000 2.574 124 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 124 F C -2.194 173.462 175.800 -0.239 0.000 1.130 124 F CA -2.040 56.012 58.000 0.086 0.000 0.936 124 F CB 2.783 41.844 39.000 0.102 0.000 1.219 124 F HN 0.329 nan 8.300 nan 0.000 0.445 125 P HA 0.205 nan 4.420 nan 0.000 0.274 125 P C -2.792 174.260 177.300 -0.412 0.000 1.256 125 P CA -1.402 61.093 63.100 -1.009 0.000 0.795 125 P CB 0.391 31.779 31.700 -0.521 0.000 1.038 126 P HA 0.278 nan 4.420 nan 0.000 0.278 126 P C -0.534 176.758 177.300 -0.012 0.000 1.258 126 P CA -0.160 62.945 63.100 0.008 0.000 0.811 126 P CB 0.974 32.679 31.700 0.009 0.000 1.063 127 E N -0.141 120.090 120.200 0.052 0.000 2.166 127 E HA 0.408 4.757 4.350 -0.000 0.000 0.275 127 E C -0.907 175.718 176.600 0.043 0.000 0.941 127 E CA -0.956 55.461 56.400 0.030 0.000 0.784 127 E CB 1.743 31.464 29.700 0.035 0.000 1.115 127 E HN 0.148 nan 8.360 nan 0.000 0.399 128 V N 2.053 121.973 119.914 0.009 0.000 2.459 128 V HA 0.698 4.817 4.120 -0.000 0.000 0.295 128 V C -0.195 175.891 176.094 -0.014 0.000 1.029 128 V CA -0.582 61.719 62.300 0.002 0.000 0.874 128 V CB 1.410 33.210 31.823 -0.039 0.000 0.985 128 V HN 0.762 nan 8.190 nan 0.000 0.438 129 A N 4.035 126.855 122.820 -0.000 0.000 2.454 129 A HA 0.934 5.253 4.320 -0.000 0.000 0.302 129 A C -1.208 176.300 177.584 -0.126 0.000 1.079 129 A CA -0.638 51.327 52.037 -0.121 0.000 0.731 129 A CB 2.158 21.043 19.000 -0.193 0.000 1.299 129 A HN 0.646 nan 8.150 nan 0.000 0.413 130 V N 1.502 121.254 119.914 -0.271 0.000 2.483 130 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 130 V C -1.440 174.501 176.094 -0.255 0.000 1.027 130 V CA -0.208 62.041 62.300 -0.085 0.000 0.855 130 V CB 1.028 32.876 31.823 0.042 0.000 0.995 130 V HN 0.677 nan 8.190 nan 0.000 0.424 131 F N 2.538 122.538 119.950 0.084 0.000 2.385 131 F HA 0.464 4.991 4.527 -0.000 0.000 0.360 131 F C 0.932 176.725 175.800 -0.011 0.000 1.122 131 F CA -0.670 57.355 58.000 0.042 0.000 1.090 131 F CB 0.941 39.958 39.000 0.028 0.000 1.150 131 F HN 0.477 nan 8.300 nan 0.000 0.472 132 E N 4.132 124.397 120.200 0.109 0.000 2.404 132 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 132 E C -2.158 174.374 176.600 -0.113 0.000 1.074 132 E CA -1.660 54.730 56.400 -0.017 0.000 0.917 132 E CB 0.069 29.859 29.700 0.150 0.000 0.965 132 E HN 0.279 nan 8.360 nan 0.000 0.433 133 P HA -0.037 nan 4.420 nan 0.000 0.270 133 P C -0.553 176.658 177.300 -0.147 0.000 1.223 133 P CA -0.103 62.782 63.100 -0.359 0.000 0.785 133 P CB 0.620 31.891 31.700 -0.715 0.000 0.923 134 S N 0.361 115.996 115.700 -0.108 0.000 2.565 134 S HA 0.052 4.522 4.470 -0.000 0.000 0.276 134 S C 1.327 175.920 174.600 -0.010 0.000 1.326 134 S CA -0.303 57.874 58.200 -0.038 0.000 1.045 134 S CB 0.359 63.535 63.200 -0.040 0.000 0.918 134 S HN 0.456 nan 8.310 nan 0.000 0.505 135 E N 4.736 124.954 120.200 0.029 0.000 2.110 135 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 135 E C 1.867 178.492 176.600 0.041 0.000 0.988 135 E CA 1.944 58.375 56.400 0.053 0.000 0.804 135 E CB -0.568 29.168 29.700 0.061 0.000 0.745 135 E HN 0.697 nan 8.360 nan 0.000 0.458 136 A N 0.875 123.709 122.820 0.023 0.000 1.902 136 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 136 A C 2.254 179.859 177.584 0.035 0.000 1.181 136 A CA 1.714 53.764 52.037 0.022 0.000 0.623 136 A CB -0.725 18.269 19.000 -0.010 0.000 0.818 136 A HN 0.447 nan 8.150 nan 0.000 0.443 137 E N -0.227 119.977 120.200 0.007 0.000 2.085 137 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 137 E C 1.806 178.427 176.600 0.036 0.000 0.994 137 E CA 1.334 57.740 56.400 0.009 0.000 0.801 137 E CB -0.202 29.471 29.700 -0.045 0.000 0.743 137 E HN 0.698 nan 8.360 nan 0.000 0.453 138 I N 0.848 121.437 120.570 0.031 0.000 2.493 138 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 138 I C 2.536 178.695 176.117 0.069 0.000 1.160 138 I CA 1.076 62.409 61.300 0.055 0.000 1.445 138 I CB -0.132 37.920 38.000 0.087 0.000 1.086 138 I HN 0.148 nan 8.210 nan 0.000 0.433 139 S N -0.791 114.955 115.700 0.076 0.000 2.387 139 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 139 S C 2.001 176.647 174.600 0.078 0.000 1.041 139 S CA 0.514 58.758 58.200 0.073 0.000 0.959 139 S CB -0.542 62.702 63.200 0.073 0.000 0.843 139 S HN 0.435 nan 8.310 nan 0.000 0.488 140 H N 2.313 121.387 119.070 0.007 0.000 2.389 140 H HA 0.032 4.587 4.556 -0.000 0.000 0.299 140 H C 1.869 177.197 175.328 0.000 0.000 1.081 140 H CA 2.143 58.192 56.048 0.002 0.000 1.345 140 H CB 0.033 29.792 29.762 -0.004 0.000 1.393 140 H HN 0.676 nan 8.280 nan 0.000 0.520 141 T N -2.528 112.071 114.554 0.076 0.000 3.058 141 T HA -0.006 4.343 4.350 -0.000 0.000 0.278 141 T C 0.374 175.085 174.700 0.019 0.000 0.974 141 T CA 0.165 62.283 62.100 0.030 0.000 0.893 141 T CB 0.307 69.212 68.868 0.061 0.000 1.138 141 T HN 0.431 nan 8.240 nan 0.000 0.529 142 Q N 1.162 120.981 119.800 0.032 0.000 2.411 142 Q HA -0.258 4.082 4.340 -0.000 0.000 0.305 142 Q C -0.927 175.102 176.000 0.049 0.000 1.273 142 Q CA 1.343 57.173 55.803 0.046 0.000 0.895 142 Q CB -2.641 26.124 28.738 0.046 0.000 1.198 142 Q HN 0.727 nan 8.270 nan 0.000 0.470 143 K N -0.502 119.914 120.400 0.026 0.000 2.444 143 K HA 0.931 5.251 4.320 -0.000 0.000 0.252 143 K C -1.061 175.508 176.600 -0.051 0.000 0.993 143 K CA -0.269 56.017 56.287 -0.001 0.000 0.847 143 K CB 2.156 34.641 32.500 -0.025 0.000 1.340 143 K HN 0.317 nan 8.250 nan 0.000 0.446 144 A N 0.849 123.592 122.820 -0.129 0.000 2.408 144 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 144 A C -1.211 176.147 177.584 -0.377 0.000 1.040 144 A CA -0.686 51.172 52.037 -0.299 0.000 0.707 144 A CB 1.337 20.035 19.000 -0.504 0.000 1.235 144 A HN 0.513 nan 8.150 nan 0.000 0.418 145 T N 2.926 117.265 114.554 -0.359 0.000 2.770 145 T HA 0.552 4.901 4.350 -0.000 0.000 0.283 145 T C -0.374 174.098 174.700 -0.380 0.000 0.988 145 T CA -0.235 61.667 62.100 -0.330 0.000 0.957 145 T CB 0.609 69.354 68.868 -0.205 0.000 0.930 145 T HN 0.388 nan 8.240 nan 0.000 0.443 146 L N 3.279 124.241 121.223 -0.435 0.000 2.312 146 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 146 L C -0.077 176.763 176.870 -0.049 0.000 1.070 146 L CA -0.483 54.178 54.840 -0.299 0.000 0.805 146 L CB 1.261 43.100 42.059 -0.368 0.000 1.174 146 L HN 0.384 nan 8.230 nan 0.000 0.434 147 V N 1.932 121.941 119.914 0.158 0.000 2.495 147 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 147 V C -0.673 175.705 176.094 0.472 0.000 1.031 147 V CA -0.648 61.819 62.300 0.279 0.000 0.871 147 V CB 1.925 33.824 31.823 0.128 0.000 0.988 147 V HN 0.905 nan 8.190 nan 0.000 0.432 148 c N 6.932 125.813 118.600 0.468 0.000 2.382 148 c HA 0.831 5.400 4.570 -0.000 0.000 0.327 148 c C -0.857 173.380 174.090 0.245 0.000 1.250 148 c CA -0.545 55.967 56.329 0.305 0.000 1.707 148 c CB 0.450 42.956 42.510 -0.007 0.000 2.272 148 c HN 0.760 nan 8.230 nan 0.000 0.506 149 L N 5.340 126.727 121.223 0.273 0.000 2.349 149 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 149 L C 0.187 177.162 176.870 0.175 0.000 0.996 149 L CA 0.050 55.029 54.840 0.233 0.000 0.825 149 L CB 1.620 43.873 42.059 0.323 0.000 1.243 149 L HN 0.862 nan 8.230 nan 0.000 0.412 150 A N 2.146 125.070 122.820 0.172 0.000 2.399 150 A HA 0.665 4.984 4.320 -0.000 0.000 0.327 150 A C 0.019 177.783 177.584 0.300 0.000 1.367 150 A CA -0.397 51.758 52.037 0.196 0.000 0.842 150 A CB 0.113 19.205 19.000 0.154 0.000 1.142 150 A HN 0.633 nan 8.150 nan 0.000 0.495 151 T N -0.835 113.839 114.554 0.200 0.000 2.902 151 T HA 0.601 4.950 4.350 -0.000 0.000 0.283 151 T C 0.827 175.580 174.700 0.088 0.000 1.009 151 T CA 0.127 62.297 62.100 0.117 0.000 1.051 151 T CB 1.446 70.353 68.868 0.065 0.000 0.999 151 T HN 2.193 nan 8.240 nan 0.000 0.474 152 G N 2.208 110.975 108.800 -0.055 0.000 2.298 152 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.287 152 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.287 152 G C -0.286 174.618 174.900 0.008 0.000 1.075 152 G CA 0.103 45.141 45.100 -0.104 0.000 0.960 152 G HN 1.252 nan 8.290 nan 0.000 0.502 153 F N -1.137 118.871 119.950 0.096 0.000 2.450 153 F HA 0.840 5.367 4.527 -0.000 0.000 0.332 153 F C -0.302 175.734 175.800 0.394 0.000 1.093 153 F CA -2.625 55.464 58.000 0.148 0.000 1.003 153 F CB 1.376 40.417 39.000 0.067 0.000 1.151 153 F HN 0.156 nan 8.300 nan 0.000 0.474 154 Y N 4.712 125.315 120.300 0.505 0.000 2.433 154 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 154 Y C -2.890 173.317 175.900 0.511 0.000 1.026 154 Y CA -2.438 55.959 58.100 0.493 0.000 1.037 154 Y CB 2.581 41.250 38.460 0.348 0.000 1.245 154 Y HN 0.506 nan 8.280 nan 0.000 0.443 155 P HA 0.116 nan 4.420 nan 0.000 0.306 155 P C -0.642 176.505 177.300 -0.257 0.000 1.309 155 P CA -0.186 62.416 63.100 -0.829 0.000 0.759 155 P CB 0.922 31.904 31.700 -1.196 0.000 1.314 156 D N -0.542 119.550 120.400 -0.514 0.000 2.911 156 D HA -0.045 4.595 4.640 -0.000 0.000 0.233 156 D C -0.598 175.645 176.300 -0.096 0.000 1.134 156 D CA 0.289 54.131 54.000 -0.263 0.000 1.011 156 D CB -1.321 39.090 40.800 -0.650 0.000 1.174 156 D HN 0.150 nan 8.370 nan 0.000 0.440 157 H N -0.239 118.725 119.070 -0.176 0.000 2.683 157 H HA 0.461 5.017 4.556 -0.000 0.000 0.270 157 H C -0.485 174.519 175.328 -0.540 0.000 1.201 157 H CA -0.626 55.066 56.048 -0.594 0.000 1.277 157 H CB 0.297 29.805 29.762 -0.424 0.000 1.400 157 H HN -0.112 nan 8.280 nan 0.000 0.504 158 V N 2.533 122.139 119.914 -0.513 0.000 2.969 158 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 158 V C -0.554 175.433 176.094 -0.179 0.000 1.192 158 V CA -0.786 61.306 62.300 -0.347 0.000 0.962 158 V CB 3.302 34.725 31.823 -0.666 0.000 1.045 158 V HN 0.613 nan 8.190 nan 0.000 0.428 159 E N 3.462 123.633 120.200 -0.049 0.000 2.255 159 E HA 0.497 4.847 4.350 -0.000 0.000 0.256 159 E C -1.269 175.343 176.600 0.021 0.000 0.887 159 E CA -0.455 55.979 56.400 0.057 0.000 0.782 159 E CB 2.592 32.405 29.700 0.189 0.000 1.214 159 E HN 0.514 nan 8.360 nan 0.000 0.417 160 L N 2.810 124.041 121.223 0.013 0.000 2.307 160 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 160 L C -0.820 176.048 176.870 -0.003 0.000 1.051 160 L CA -0.117 54.704 54.840 -0.032 0.000 0.804 160 L CB 0.951 42.973 42.059 -0.062 0.000 1.197 160 L HN 0.580 nan 8.230 nan 0.000 0.431 161 S N 1.859 117.529 115.700 -0.050 0.000 2.546 161 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 161 S C -1.579 172.967 174.600 -0.091 0.000 1.140 161 S CA -0.831 57.362 58.200 -0.010 0.000 0.920 161 S CB 0.778 64.076 63.200 0.163 0.000 1.083 161 S HN 0.569 nan 8.310 nan 0.000 0.476 162 W N 1.233 122.458 121.300 -0.125 0.000 2.469 162 W HA 0.669 5.329 4.660 -0.000 0.000 0.320 162 W C -1.336 175.012 176.519 -0.284 0.000 1.086 162 W CA -0.257 57.054 57.345 -0.057 0.000 1.211 162 W CB 1.340 30.766 29.460 -0.058 0.000 1.298 162 W HN 0.692 nan 8.180 nan 0.000 0.525 163 W N 3.802 125.249 121.300 0.245 0.000 2.499 163 W HA 0.562 5.222 4.660 -0.000 0.000 0.320 163 W C -1.198 175.368 176.519 0.080 0.000 1.010 163 W CA -0.912 56.500 57.345 0.112 0.000 1.267 163 W CB 0.941 30.438 29.460 0.060 0.000 1.316 163 W HN -0.171 nan 8.180 nan 0.000 0.431 164 V N 4.833 124.817 119.914 0.117 0.000 2.370 164 V HA 0.237 4.357 4.120 -0.000 0.000 0.283 164 V C 0.069 176.111 176.094 -0.086 0.000 1.023 164 V CA -1.074 61.146 62.300 -0.132 0.000 0.857 164 V CB 1.177 32.856 31.823 -0.240 0.000 0.985 164 V HN 0.669 nan 8.190 nan 0.000 0.443 165 N N 4.137 122.764 118.700 -0.122 0.000 2.725 165 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 165 N C 1.144 176.657 175.510 0.005 0.000 1.031 165 N CA 1.397 54.402 53.050 -0.076 0.000 0.720 165 N CB -1.113 37.323 38.487 -0.085 0.000 0.930 165 N HN 1.520 nan 8.380 nan 0.000 0.543 166 G N -0.854 107.990 108.800 0.073 0.000 2.153 166 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 166 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 166 G C -0.069 175.002 174.900 0.285 0.000 0.994 166 G CA 1.021 46.193 45.100 0.120 0.000 0.698 166 G HN 0.822 nan 8.290 nan 0.000 0.521 167 K N 0.301 120.878 120.400 0.295 0.000 2.443 167 K HA 0.524 4.843 4.320 -0.000 0.000 0.252 167 K C -0.427 176.148 176.600 -0.041 0.000 0.933 167 K CA -0.797 55.606 56.287 0.194 0.000 0.792 167 K CB 1.648 34.183 32.500 0.059 0.000 1.185 167 K HN 0.158 nan 8.250 nan 0.000 0.425 168 E N 2.792 122.684 120.200 -0.514 0.000 2.360 168 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 168 E C -0.524 175.723 176.600 -0.590 0.000 1.022 168 E CA -0.510 55.260 56.400 -1.052 0.000 0.887 168 E CB 1.004 29.788 29.700 -1.528 0.000 0.990 168 E HN 0.451 nan 8.360 nan 0.000 0.426 169 V N 1.933 121.504 119.914 -0.572 0.000 2.914 169 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 169 V C -0.015 175.747 176.094 -0.554 0.000 1.084 169 V CA -0.577 61.485 62.300 -0.397 0.000 0.963 169 V CB 1.870 33.582 31.823 -0.185 0.000 1.025 169 V HN 0.819 nan 8.190 nan 0.000 0.432 170 H N 0.588 119.617 119.070 -0.069 0.000 3.266 170 H HA 0.294 4.850 4.556 -0.000 0.000 0.246 170 H C 1.169 176.467 175.328 -0.050 0.000 0.998 170 H CA 0.673 56.695 56.048 -0.043 0.000 1.152 170 H CB 0.981 30.718 29.762 -0.040 0.000 1.466 170 H HN 0.695 nan 8.280 nan 0.000 0.481 171 S N 0.498 116.216 115.700 0.030 0.000 2.465 171 S HA 0.343 4.813 4.470 -0.000 0.000 0.280 171 S C 1.218 175.773 174.600 -0.074 0.000 1.232 171 S CA 0.821 59.007 58.200 -0.024 0.000 1.066 171 S CB -0.149 63.024 63.200 -0.045 0.000 0.929 171 S HN 0.762 nan 8.310 nan 0.000 0.494 172 G N 3.118 111.873 108.800 -0.075 0.000 2.132 172 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 172 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 172 G C -0.140 174.665 174.900 -0.157 0.000 1.000 172 G CA -0.006 45.023 45.100 -0.118 0.000 0.693 172 G HN 0.948 nan 8.290 nan 0.000 0.515 173 V N -0.596 119.264 119.914 -0.090 0.000 2.667 173 V HA 0.765 4.884 4.120 -0.000 0.000 0.308 173 V C 0.258 176.371 176.094 0.033 0.000 1.048 173 V CA -0.549 61.716 62.300 -0.058 0.000 0.928 173 V CB 2.159 34.019 31.823 0.061 0.000 1.004 173 V HN 0.531 nan 8.190 nan 0.000 0.444 174 C N 2.918 122.273 119.300 0.091 0.000 2.781 174 C HA 0.543 5.003 4.460 -0.000 0.000 0.348 174 C C 0.170 175.259 174.990 0.166 0.000 1.051 174 C CA -0.277 58.802 59.018 0.102 0.000 1.347 174 C CB 0.620 28.392 27.740 0.054 0.000 1.846 174 C HN 0.981 nan 8.230 nan 0.000 0.473 175 T N 3.783 118.434 114.554 0.162 0.000 2.829 175 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 175 T C -0.330 174.439 174.700 0.114 0.000 0.990 175 T CA -0.195 62.000 62.100 0.157 0.000 1.028 175 T CB 0.835 69.794 68.868 0.153 0.000 0.951 175 T HN 0.574 nan 8.240 nan 0.000 0.460 176 D N 4.289 124.755 120.400 0.111 0.000 2.493 176 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 176 D C -1.306 175.047 176.300 0.088 0.000 1.142 176 D CA -1.297 52.758 54.000 0.092 0.000 0.872 176 D CB 1.217 42.075 40.800 0.097 0.000 1.173 176 D HN 0.263 nan 8.370 nan 0.000 0.467 177 P HA -0.050 nan 4.420 nan 0.000 0.221 177 P C 0.129 177.471 177.300 0.071 0.000 1.150 177 P CA 0.965 64.104 63.100 0.065 0.000 0.800 177 P CB 0.509 32.238 31.700 0.047 0.000 0.787 178 Q N -0.681 119.164 119.800 0.075 0.000 2.372 178 Q HA 0.417 4.757 4.340 -0.000 0.000 0.273 178 Q C -2.664 173.398 176.000 0.104 0.000 1.078 178 Q CA -2.110 53.741 55.803 0.081 0.000 0.806 178 Q CB 1.887 30.666 28.738 0.068 0.000 1.332 178 Q HN 0.006 nan 8.270 nan 0.000 0.435 179 P HA 0.356 nan 4.420 nan 0.000 0.278 179 P C -0.703 176.693 177.300 0.159 0.000 1.266 179 P CA -0.634 62.567 63.100 0.168 0.000 0.807 179 P CB 0.680 32.505 31.700 0.207 0.000 1.094 180 L N 0.870 122.172 121.223 0.132 0.000 2.325 180 L HA 0.315 4.654 4.340 -0.000 0.000 0.279 180 L C 0.697 177.604 176.870 0.061 0.000 1.054 180 L CA -0.205 54.684 54.840 0.082 0.000 0.804 180 L CB 0.643 42.722 42.059 0.034 0.000 1.200 180 L HN 0.170 nan 8.230 nan 0.000 0.436 181 K N 3.067 123.470 120.400 0.005 0.000 2.349 181 K HA 0.077 4.396 4.320 -0.000 0.000 0.289 181 K C 0.707 177.216 176.600 -0.151 0.000 1.064 181 K CA -0.268 55.932 56.287 -0.145 0.000 0.947 181 K CB 0.851 33.277 32.500 -0.123 0.000 1.007 181 K HN 0.545 nan 8.250 nan 0.000 0.478 182 E N 2.160 122.230 120.200 -0.217 0.000 2.097 182 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 182 E C -0.087 176.429 176.600 -0.141 0.000 1.000 182 E CA 1.539 57.837 56.400 -0.170 0.000 0.804 182 E CB 0.215 29.791 29.700 -0.206 0.000 0.740 182 E HN 0.531 nan 8.360 nan 0.000 0.454 183 Q N 0.000 119.703 119.800 -0.162 0.000 2.878 183 Q HA 0.217 4.557 4.340 -0.000 0.000 0.232 183 Q C -2.565 173.364 176.000 -0.118 0.000 0.893 183 Q CA -1.537 54.193 55.803 -0.122 0.000 0.742 183 Q CB 2.474 31.142 28.738 -0.117 0.000 1.354 183 Q HN 0.022 nan 8.270 nan 0.000 0.466 184 P HA 0.165 nan 4.420 nan 0.000 0.272 184 P C 0.269 177.537 177.300 -0.053 0.000 1.230 184 P CA 0.700 63.760 63.100 -0.067 0.000 0.788 184 P CB 1.609 33.285 31.700 -0.041 0.000 0.949 185 A N 0.272 123.067 122.820 -0.041 0.000 2.705 185 A HA -0.230 4.090 4.320 -0.000 0.000 0.225 185 A C 0.344 177.903 177.584 -0.041 0.000 0.668 185 A CA 0.673 52.690 52.037 -0.034 0.000 1.354 185 A CB -2.520 16.461 19.000 -0.032 0.000 1.286 185 A HN 0.532 nan 8.150 nan 0.000 0.688 186 L N 2.540 123.727 121.223 -0.060 0.000 2.455 186 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 186 L C 1.262 178.089 176.870 -0.072 0.000 1.174 186 L CA 0.778 55.576 54.840 -0.071 0.000 0.869 186 L CB 0.191 42.192 42.059 -0.096 0.000 1.130 186 L HN 0.447 nan 8.230 nan 0.000 0.474 187 N N 2.457 121.122 118.700 -0.058 0.000 2.080 187 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 187 N C -0.370 175.110 175.510 -0.051 0.000 1.036 187 N CA 1.547 54.575 53.050 -0.037 0.000 0.846 187 N CB 0.086 38.561 38.487 -0.021 0.000 1.015 187 N HN 0.694 nan 8.380 nan 0.000 0.423 188 D N 0.606 120.937 120.400 -0.114 0.000 2.781 188 D HA 0.160 4.800 4.640 -0.000 0.000 0.254 188 D C -0.621 175.482 176.300 -0.329 0.000 1.213 188 D CA -0.013 53.846 54.000 -0.235 0.000 0.994 188 D CB 0.610 41.212 40.800 -0.330 0.000 1.019 188 D HN -0.049 nan 8.370 nan 0.000 0.514 189 S N 0.875 116.420 115.700 -0.260 0.000 2.592 189 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 189 S C 0.527 174.875 174.600 -0.419 0.000 1.326 189 S CA -0.797 57.211 58.200 -0.321 0.000 1.024 189 S CB 0.596 63.614 63.200 -0.304 0.000 0.921 189 S HN 0.185 nan 8.310 nan 0.000 0.527 190 R N 1.558 121.835 120.500 -0.372 0.000 2.637 190 R HA 0.272 4.612 4.340 -0.000 0.000 0.269 190 R C -1.074 174.890 176.300 -0.561 0.000 1.089 190 R CA 0.016 55.921 56.100 -0.324 0.000 1.177 190 R CB 0.075 30.208 30.300 -0.278 0.000 1.091 190 R HN 0.625 nan 8.270 nan 0.000 0.540 191 Y N -0.938 119.107 120.300 -0.426 0.000 2.468 191 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 191 Y C 0.234 175.632 175.900 -0.838 0.000 1.021 191 Y CA -0.781 56.936 58.100 -0.638 0.000 1.079 191 Y CB 2.145 40.132 38.460 -0.790 0.000 1.226 191 Y HN 0.676 nan 8.280 nan 0.000 0.460 192 A N 2.698 125.375 122.820 -0.237 0.000 2.401 192 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 192 A C -2.067 175.598 177.584 0.135 0.000 1.075 192 A CA -0.677 51.328 52.037 -0.054 0.000 0.746 192 A CB 1.631 20.622 19.000 -0.015 0.000 1.277 192 A HN 0.634 nan 8.150 nan 0.000 0.425 193 L N 1.303 122.687 121.223 0.268 0.000 2.472 193 L HA 0.813 5.153 4.340 -0.000 0.000 0.260 193 L C -0.331 176.651 176.870 0.186 0.000 0.963 193 L CA 0.075 55.068 54.840 0.255 0.000 0.829 193 L CB 2.212 44.487 42.059 0.360 0.000 1.348 193 L HN 1.072 nan 8.230 nan 0.000 0.408 194 S N 1.969 117.755 115.700 0.145 0.000 2.570 194 S HA 0.935 5.405 4.470 -0.000 0.000 0.286 194 S C -0.823 173.869 174.600 0.153 0.000 1.099 194 S CA -0.571 57.709 58.200 0.134 0.000 0.913 194 S CB 1.794 65.051 63.200 0.096 0.000 1.085 194 S HN 0.890 nan 8.310 nan 0.000 0.480 195 S N 0.188 116.012 115.700 0.207 0.000 2.540 195 S HA 0.723 5.192 4.470 -0.000 0.000 0.275 195 S C -1.377 173.468 174.600 0.408 0.000 1.123 195 S CA -0.836 57.553 58.200 0.316 0.000 0.907 195 S CB 1.106 64.537 63.200 0.386 0.000 1.081 195 S HN 0.781 nan 8.310 nan 0.000 0.476 196 R N 1.505 122.174 120.500 0.282 0.000 2.664 196 R HA 0.771 5.111 4.340 -0.000 0.000 0.286 196 R C -1.295 174.893 176.300 -0.186 0.000 0.967 196 R CA -0.713 55.441 56.100 0.091 0.000 0.933 196 R CB 1.336 31.631 30.300 -0.009 0.000 1.146 196 R HN 0.432 nan 8.270 nan 0.000 0.468 197 L N 0.923 121.816 121.223 -0.550 0.000 2.406 197 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 197 L C -1.113 175.462 176.870 -0.492 0.000 0.980 197 L CA -0.382 53.966 54.840 -0.820 0.000 0.831 197 L CB 1.655 42.723 42.059 -1.653 0.000 1.253 197 L HN 0.547 nan 8.230 nan 0.000 0.406 198 R N 3.900 124.200 120.500 -0.333 0.000 2.387 198 R HA 0.867 5.207 4.340 -0.000 0.000 0.314 198 R C -1.277 174.912 176.300 -0.184 0.000 0.958 198 R CA -0.549 55.407 56.100 -0.241 0.000 0.846 198 R CB 1.592 31.790 30.300 -0.170 0.000 1.147 198 R HN 0.626 nan 8.270 nan 0.000 0.447 199 V N -0.041 119.783 119.914 -0.151 0.000 3.130 199 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 199 V C -0.190 175.906 176.094 0.003 0.000 1.158 199 V CA -1.102 61.167 62.300 -0.052 0.000 1.029 199 V CB 1.828 33.715 31.823 0.106 0.000 1.057 199 V HN 0.702 nan 8.190 nan 0.000 0.436 200 S N 1.017 116.746 115.700 0.048 0.000 2.537 200 S HA 0.394 4.864 4.470 -0.000 0.000 0.286 200 S C 1.537 176.302 174.600 0.275 0.000 1.299 200 S CA 0.184 58.480 58.200 0.158 0.000 1.067 200 S CB 0.755 64.109 63.200 0.256 0.000 0.864 200 S HN 1.778 nan 8.310 nan 0.000 0.494 201 A N 4.242 127.182 122.820 0.200 0.000 2.032 201 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 201 A C 2.311 180.064 177.584 0.281 0.000 1.165 201 A CA 2.330 54.511 52.037 0.240 0.000 0.645 201 A CB -1.474 17.623 19.000 0.162 0.000 0.807 201 A HN 1.051 nan 8.150 nan 0.000 0.453 202 T N -3.651 111.056 114.554 0.255 0.000 2.812 202 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 202 T C 1.471 176.262 174.700 0.151 0.000 1.042 202 T CA 1.193 63.392 62.100 0.164 0.000 1.140 202 T CB -0.609 68.321 68.868 0.103 0.000 0.870 202 T HN 0.315 nan 8.240 nan 0.000 0.445 203 F N 0.006 120.056 119.950 0.167 0.000 2.771 203 F HA 0.249 4.776 4.527 -0.000 0.000 0.299 203 F C 1.976 177.988 175.800 0.354 0.000 1.177 203 F CA -0.086 58.040 58.000 0.209 0.000 1.450 203 F CB -0.061 39.052 39.000 0.187 0.000 1.114 203 F HN 0.368 nan 8.300 nan 0.000 0.587 204 W N 0.146 121.596 121.300 0.250 0.000 2.952 204 W HA 0.022 4.682 4.660 -0.000 0.000 0.251 204 W C 1.258 177.855 176.519 0.130 0.000 1.144 204 W CA 0.213 57.654 57.345 0.160 0.000 1.551 204 W CB -0.283 29.167 29.460 -0.017 0.000 0.978 204 W HN -0.138 nan 8.180 nan 0.000 0.648 205 Q N 1.282 121.006 119.800 -0.125 0.000 2.541 205 Q HA -0.113 4.226 4.340 -0.000 0.000 0.215 205 Q C -0.138 175.752 176.000 -0.184 0.000 0.977 205 Q CA 0.513 56.160 55.803 -0.260 0.000 0.934 205 Q CB -0.295 28.424 28.738 -0.030 0.000 0.988 205 Q HN 0.010 nan 8.270 nan 0.000 0.521 206 N N 1.426 120.061 118.700 -0.108 0.000 2.437 206 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 206 N C -2.025 173.475 175.510 -0.016 0.000 1.041 206 N CA -1.942 51.079 53.050 -0.049 0.000 0.940 206 N CB 1.019 39.492 38.487 -0.023 0.000 1.133 206 N HN -0.084 nan 8.380 nan 0.000 0.506 207 P HA -0.071 nan 4.420 nan 0.000 0.244 207 P C 0.660 178.104 177.300 0.241 0.000 1.211 207 P CA 0.548 63.696 63.100 0.080 0.000 0.760 207 P CB 0.371 32.076 31.700 0.007 0.000 0.961 208 R N -0.300 120.314 120.500 0.189 0.000 2.080 208 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 208 R C 0.432 176.884 176.300 0.254 0.000 1.107 208 R CA 0.437 56.685 56.100 0.246 0.000 0.980 208 R CB -0.633 29.736 30.300 0.116 0.000 0.879 208 R HN 0.256 nan 8.270 nan 0.000 0.439 209 N N 1.654 120.444 118.700 0.150 0.000 2.447 209 N HA -0.056 4.684 4.740 -0.000 0.000 0.263 209 N C -0.502 174.962 175.510 -0.077 0.000 1.226 209 N CA 0.530 53.590 53.050 0.017 0.000 0.906 209 N CB 0.291 38.867 38.487 0.147 0.000 1.060 209 N HN 0.202 nan 8.380 nan 0.000 0.468 210 H N 1.816 120.553 119.070 -0.554 0.000 2.466 210 H HA 0.501 5.057 4.556 -0.000 0.000 0.338 210 H C -1.254 173.718 175.328 -0.594 0.000 1.091 210 H CA -0.684 54.890 56.048 -0.790 0.000 1.207 210 H CB 0.382 29.410 29.762 -1.223 0.000 1.466 210 H HN 0.316 nan 8.280 nan 0.000 0.493 211 F N 3.625 123.197 119.950 -0.629 0.000 2.532 211 F HA 0.517 5.043 4.527 -0.000 0.000 0.321 211 F C -0.125 175.527 175.800 -0.247 0.000 1.089 211 F CA -0.847 57.042 58.000 -0.184 0.000 0.926 211 F CB 1.976 41.037 39.000 0.100 0.000 1.168 211 F HN 0.498 nan 8.300 nan 0.000 0.459 212 R N 2.073 122.729 120.500 0.260 0.000 2.508 212 R HA 0.531 4.871 4.340 -0.000 0.000 0.283 212 R C -1.987 174.422 176.300 0.182 0.000 1.120 212 R CA -0.403 55.803 56.100 0.177 0.000 0.958 212 R CB 1.370 31.772 30.300 0.170 0.000 1.215 212 R HN 0.889 nan 8.270 nan 0.000 0.427 213 c N 4.259 122.804 118.600 -0.092 0.000 2.347 213 c HA 0.461 5.031 4.570 -0.000 0.000 0.353 213 c C -0.333 173.628 174.090 -0.214 0.000 1.273 213 c CA -0.080 55.967 56.329 -0.472 0.000 1.861 213 c CB 0.781 42.858 42.510 -0.721 0.000 2.420 213 c HN 0.917 nan 8.230 nan 0.000 0.542 214 Q N 4.506 124.217 119.800 -0.148 0.000 2.337 214 Q HA 0.703 5.043 4.340 -0.000 0.000 0.270 214 Q C -1.863 174.099 176.000 -0.063 0.000 1.043 214 Q CA -0.517 55.253 55.803 -0.055 0.000 0.794 214 Q CB 1.839 30.597 28.738 0.032 0.000 1.281 214 Q HN 0.634 nan 8.270 nan 0.000 0.446 215 V N 3.922 123.790 119.914 -0.077 0.000 2.376 215 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 215 V C -0.540 175.510 176.094 -0.073 0.000 1.015 215 V CA -0.744 61.506 62.300 -0.084 0.000 0.834 215 V CB 1.406 33.160 31.823 -0.116 0.000 1.001 215 V HN 0.815 nan 8.190 nan 0.000 0.428 216 Q N 3.627 123.386 119.800 -0.067 0.000 2.304 216 Q HA 0.403 4.743 4.340 -0.000 0.000 0.260 216 Q C -1.228 174.678 176.000 -0.157 0.000 0.965 216 Q CA 0.226 55.944 55.803 -0.141 0.000 0.898 216 Q CB 0.889 29.532 28.738 -0.158 0.000 1.196 216 Q HN 0.599 nan 8.270 nan 0.000 0.402 217 F N 4.577 124.311 119.950 -0.361 0.000 2.507 217 F HA 0.446 4.973 4.527 -0.000 0.000 0.325 217 F C -1.779 173.824 175.800 -0.328 0.000 1.116 217 F CA -0.899 56.928 58.000 -0.288 0.000 0.930 217 F CB 0.974 39.863 39.000 -0.185 0.000 1.146 217 F HN 0.539 nan 8.300 nan 0.000 0.447 218 Y N 5.515 125.312 120.300 -0.838 0.000 2.417 218 Y HA 0.573 5.122 4.550 -0.000 0.000 0.336 218 Y C 0.616 175.980 175.900 -0.894 0.000 0.961 218 Y CA -0.093 57.644 58.100 -0.605 0.000 1.215 218 Y CB 1.295 39.589 38.460 -0.276 0.000 1.120 218 Y HN 0.781 nan 8.280 nan 0.000 0.499 219 G N 1.946 110.424 108.800 -0.537 0.000 3.364 219 G HA2 0.453 4.413 3.960 -0.000 0.000 0.191 219 G HA3 0.453 4.413 3.960 -0.000 0.000 0.191 219 G C -1.034 173.835 174.900 -0.052 0.000 1.352 219 G CA -0.506 44.425 45.100 -0.283 0.000 0.758 219 G HN 0.254 nan 8.290 nan 0.000 0.730 220 L N 0.660 121.873 121.223 -0.017 0.000 2.387 220 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 220 L C 0.418 177.278 176.870 -0.017 0.000 1.059 220 L CA -0.180 54.654 54.840 -0.009 0.000 0.801 220 L CB 1.967 44.007 42.059 -0.032 0.000 1.223 220 L HN 0.320 nan 8.230 nan 0.000 0.456 221 S N -0.697 115.002 115.700 -0.000 0.000 2.651 221 S HA 0.230 4.700 4.470 -0.000 0.000 0.291 221 S C 0.484 175.082 174.600 -0.003 0.000 1.141 221 S CA -0.624 57.575 58.200 -0.001 0.000 1.027 221 S CB 1.226 64.431 63.200 0.009 0.000 1.043 221 S HN 0.627 nan 8.310 nan 0.000 0.530 222 E N 0.533 120.730 120.200 -0.006 0.000 2.520 222 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 222 E C 0.755 177.362 176.600 0.012 0.000 1.122 222 E CA 0.730 57.129 56.400 -0.001 0.000 0.896 222 E CB -0.464 29.233 29.700 -0.005 0.000 0.891 222 E HN 0.599 nan 8.360 nan 0.000 0.533 223 N N 0.351 119.061 118.700 0.017 0.000 2.414 223 N HA -0.039 4.700 4.740 -0.000 0.000 0.177 223 N C -0.384 175.150 175.510 0.040 0.000 1.062 223 N CA 0.032 53.096 53.050 0.024 0.000 0.890 223 N CB 0.508 39.005 38.487 0.017 0.000 1.070 223 N HN -0.023 nan 8.380 nan 0.000 0.454 224 D N 1.469 121.899 120.400 0.050 0.000 2.302 224 D HA 0.082 4.722 4.640 -0.000 0.000 0.248 224 D C -0.246 176.128 176.300 0.123 0.000 1.094 224 D CA 0.057 54.105 54.000 0.080 0.000 0.897 224 D CB 0.806 41.657 40.800 0.085 0.000 1.200 224 D HN 0.171 nan 8.370 nan 0.000 0.429 225 E N 0.985 121.266 120.200 0.136 0.000 2.384 225 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 225 E C -0.396 176.376 176.600 0.287 0.000 1.012 225 E CA 0.178 56.672 56.400 0.156 0.000 0.901 225 E CB 1.250 31.007 29.700 0.096 0.000 0.967 225 E HN 0.489 nan 8.360 nan 0.000 0.435 226 W N 3.604 124.907 121.300 0.005 0.000 2.740 226 W HA 0.061 4.721 4.660 -0.000 0.000 0.316 226 W C -0.141 176.377 176.519 -0.003 0.000 1.020 226 W CA -0.430 56.915 57.345 -0.001 0.000 1.278 226 W CB 1.180 30.638 29.460 -0.003 0.000 1.224 226 W HN 0.495 nan 8.180 nan 0.000 0.393 227 T N -0.651 113.671 114.554 -0.388 0.000 3.054 227 T HA 0.080 4.430 4.350 -0.000 0.000 0.255 227 T C 0.561 174.983 174.700 -0.463 0.000 1.035 227 T CA 0.136 62.049 62.100 -0.311 0.000 0.941 227 T CB 0.590 69.348 68.868 -0.183 0.000 1.026 227 T HN 0.338 nan 8.240 nan 0.000 0.533 228 Q N 1.450 120.688 119.800 -0.937 0.000 2.417 228 Q HA 0.094 4.434 4.340 -0.000 0.000 0.241 228 Q C 0.517 176.312 176.000 -0.341 0.000 1.008 228 Q CA 0.116 55.484 55.803 -0.725 0.000 0.901 228 Q CB 1.162 29.263 28.738 -1.063 0.000 1.259 228 Q HN 0.175 nan 8.270 nan 0.000 0.489 229 D N 1.093 121.416 120.400 -0.128 0.000 2.224 229 D HA -0.075 4.564 4.640 -0.000 0.000 0.205 229 D C 0.787 177.146 176.300 0.099 0.000 0.965 229 D CA 0.774 54.771 54.000 -0.005 0.000 0.852 229 D CB 0.472 41.271 40.800 -0.002 0.000 0.947 229 D HN 0.444 nan 8.370 nan 0.000 0.494 230 R N -0.104 120.507 120.500 0.184 0.000 2.650 230 R HA 0.631 4.971 4.340 -0.000 0.000 0.232 230 R C 0.181 176.672 176.300 0.318 0.000 1.247 230 R CA -0.698 55.539 56.100 0.228 0.000 1.061 230 R CB 0.011 30.442 30.300 0.219 0.000 1.279 230 R HN -0.144 nan 8.270 nan 0.000 0.549 231 A N 0.690 123.618 122.820 0.179 0.000 2.309 231 A HA 0.222 4.542 4.320 -0.000 0.000 0.298 231 A C -0.323 177.147 177.584 -0.190 0.000 1.165 231 A CA -0.657 51.409 52.037 0.049 0.000 0.821 231 A CB 0.509 19.509 19.000 0.000 0.000 1.102 231 A HN 0.596 nan 8.150 nan 0.000 0.500 232 K N 3.393 123.526 120.400 -0.444 0.000 2.447 232 K HA 0.118 4.438 4.320 -0.000 0.000 0.281 232 K C -2.029 174.181 176.600 -0.650 0.000 1.031 232 K CA -1.182 54.467 56.287 -1.064 0.000 1.019 232 K CB 0.453 32.499 32.500 -0.757 0.000 0.918 232 K HN 0.419 nan 8.250 nan 0.000 0.476 233 P HA 0.007 nan 4.420 nan 0.000 0.230 233 P C 0.004 177.260 177.300 -0.075 0.000 1.791 233 P CA -0.272 62.649 63.100 -0.298 0.000 1.020 233 P CB -0.315 31.222 31.700 -0.272 0.000 1.977 234 V N -0.616 119.239 119.914 -0.098 0.000 3.185 234 V HA 0.274 4.393 4.120 -0.000 0.000 0.305 234 V C 0.636 176.764 176.094 0.057 0.000 1.090 234 V CA -0.289 61.987 62.300 -0.040 0.000 1.107 234 V CB -0.528 31.252 31.823 -0.071 0.000 1.061 234 V HN 0.171 nan 8.190 nan 0.000 0.480 235 T N 4.497 119.043 114.554 -0.013 0.000 2.908 235 T HA 0.366 4.715 4.350 -0.000 0.000 0.301 235 T C 0.006 174.682 174.700 -0.040 0.000 1.019 235 T CA 0.556 62.613 62.100 -0.071 0.000 1.152 235 T CB -0.344 68.458 68.868 -0.111 0.000 0.966 235 T HN 1.094 nan 8.240 nan 0.000 0.540 236 Q N 1.711 121.493 119.800 -0.030 0.000 2.702 236 Q HA 0.539 4.879 4.340 -0.000 0.000 0.289 236 Q C -1.785 174.181 176.000 -0.057 0.000 0.923 236 Q CA -1.029 54.754 55.803 -0.033 0.000 0.787 236 Q CB 0.970 29.711 28.738 0.004 0.000 1.476 236 Q HN 0.510 nan 8.270 nan 0.000 0.402 237 I N 1.474 121.999 120.570 -0.074 0.000 2.353 237 I HA 0.467 4.636 4.170 -0.000 0.000 0.293 237 I C -0.719 175.356 176.117 -0.069 0.000 0.992 237 I CA -1.056 60.195 61.300 -0.082 0.000 1.268 237 I CB 1.852 39.790 38.000 -0.103 0.000 1.387 237 I HN 0.390 nan 8.210 nan 0.000 0.478 238 V N 4.809 124.682 119.914 -0.069 0.000 2.448 238 V HA 0.544 4.663 4.120 -0.000 0.000 0.295 238 V C -0.215 175.835 176.094 -0.074 0.000 1.025 238 V CA -0.478 61.781 62.300 -0.069 0.000 0.859 238 V CB 1.588 33.367 31.823 -0.072 0.000 0.988 238 V HN 0.771 nan 8.190 nan 0.000 0.431 239 S N 3.270 118.930 115.700 -0.067 0.000 2.541 239 S HA 0.915 5.385 4.470 -0.000 0.000 0.280 239 S C -0.589 173.983 174.600 -0.048 0.000 1.112 239 S CA 0.111 58.270 58.200 -0.069 0.000 0.925 239 S CB 1.875 65.026 63.200 -0.081 0.000 1.067 239 S HN 1.346 nan 8.310 nan 0.000 0.479 240 A N 2.821 125.610 122.820 -0.052 0.000 2.384 240 A HA 0.957 5.277 4.320 -0.000 0.000 0.312 240 A C -0.644 176.935 177.584 -0.008 0.000 1.113 240 A CA -0.724 51.295 52.037 -0.030 0.000 0.779 240 A CB 1.325 20.294 19.000 -0.051 0.000 1.307 240 A HN 0.982 nan 8.150 nan 0.000 0.436 241 E N -0.644 119.569 120.200 0.022 0.000 2.458 241 E HA 0.797 5.147 4.350 -0.000 0.000 0.278 241 E C -0.923 175.707 176.600 0.049 0.000 1.004 241 E CA -1.011 55.400 56.400 0.018 0.000 0.823 241 E CB 2.004 31.716 29.700 0.020 0.000 1.396 241 E HN 1.482 nan 8.360 nan 0.000 0.463 242 A N 0.425 123.248 122.820 0.006 0.000 2.566 242 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 242 A C -2.201 175.449 177.584 0.110 0.000 1.059 242 A CA -0.852 51.275 52.037 0.149 0.000 0.691 242 A CB 0.687 19.829 19.000 0.236 0.000 1.282 242 A HN 0.554 nan 8.150 nan 0.000 0.401 243 W N 0.846 122.225 121.300 0.131 0.000 2.436 243 W HA 0.544 5.204 4.660 -0.000 0.000 0.347 243 W C 1.036 177.522 176.519 -0.056 0.000 1.136 243 W CA 0.463 57.877 57.345 0.114 0.000 1.286 243 W CB 1.404 30.917 29.460 0.088 0.000 1.253 243 W HN 1.059 nan 8.180 nan 0.000 0.617 244 G N 2.544 111.398 108.800 0.089 0.000 2.299 244 G HA2 0.195 4.155 3.960 -0.000 0.000 0.256 244 G HA3 0.195 4.155 3.960 -0.000 0.000 0.256 244 G C -0.206 174.397 174.900 -0.495 0.000 1.259 244 G CA -0.507 44.252 45.100 -0.568 0.000 0.943 244 G HN 0.362 nan 8.290 nan 0.000 0.479 245 R N 2.234 122.259 120.500 -0.791 0.000 2.539 245 R HA 0.472 4.812 4.340 -0.000 0.000 0.275 245 R C 1.322 177.482 176.300 -0.233 0.000 1.077 245 R CA 0.496 56.420 56.100 -0.293 0.000 1.097 245 R CB 0.621 30.896 30.300 -0.042 0.000 1.018 245 R HN 0.472 nan 8.270 nan 0.000 0.483 246 A N 2.432 125.193 122.820 -0.098 0.000 1.827 246 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 246 A C 0.225 177.786 177.584 -0.040 0.000 1.212 246 A CA 1.575 53.574 52.037 -0.065 0.000 0.624 246 A CB -0.908 18.072 19.000 -0.032 0.000 0.853 246 A HN 0.883 nan 8.150 nan 0.000 0.450 247 D N 0.000 120.401 120.400 0.001 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.021 54.000 0.036 0.000 0.868 247 D CB 0.000 40.848 40.800 0.080 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683