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 1d7b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAMNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.703 174.600 0.172 0.000 1.055 2 S CA 0.000 58.303 58.200 0.173 0.000 1.107 2 S CB 0.000 63.263 63.200 0.106 0.000 0.593 3 A N 2.373 125.340 122.820 0.244 0.000 2.366 3 A HA 0.814 5.135 4.320 0.001 0.000 0.249 3 A C 0.514 178.195 177.584 0.162 0.000 1.084 3 A CA -0.001 52.158 52.037 0.204 0.000 0.794 3 A CB 0.159 19.364 19.000 0.342 0.000 1.034 3 A HN 1.346 nan 8.150 nan 0.000 0.491 4 S N 0.475 116.285 115.700 0.183 0.000 2.661 4 S HA 0.579 5.050 4.470 0.001 0.000 0.285 4 S C -0.851 173.906 174.600 0.262 0.000 1.138 4 S CA -0.923 57.386 58.200 0.182 0.000 0.855 4 S CB 0.991 64.274 63.200 0.139 0.000 1.136 4 S HN 0.721 nan 8.310 nan 0.000 0.484 5 Q N 0.526 120.448 119.800 0.202 0.000 2.293 5 Q HA 0.606 4.946 4.340 0.001 0.000 0.251 5 Q C -0.998 175.158 176.000 0.259 0.000 0.930 5 Q CA -0.266 55.639 55.803 0.171 0.000 0.893 5 Q CB 0.706 29.507 28.738 0.105 0.000 1.215 5 Q HN 0.671 nan 8.270 nan 0.000 0.425 6 F N -2.292 117.733 119.950 0.126 0.000 2.686 6 F HA 0.607 5.134 4.527 0.001 0.000 0.311 6 F C -1.058 174.818 175.800 0.127 0.000 1.128 6 F CA -1.048 57.014 58.000 0.102 0.000 0.946 6 F CB 1.376 40.423 39.000 0.078 0.000 1.336 6 F HN 0.164 nan 8.300 nan 0.000 0.457 7 T N 1.305 116.005 114.554 0.243 0.000 2.797 7 T HA 0.197 4.548 4.350 0.001 0.000 0.279 7 T C -1.228 173.617 174.700 0.242 0.000 0.991 7 T CA -0.500 61.677 62.100 0.128 0.000 0.979 7 T CB 1.179 70.096 68.868 0.083 0.000 0.943 7 T HN 0.734 nan 8.240 nan 0.000 0.444 8 D N 4.259 124.779 120.400 0.200 0.000 2.371 8 D HA 0.067 4.708 4.640 0.001 0.000 0.256 8 D C -1.355 174.982 176.300 0.062 0.000 1.193 8 D CA -1.763 52.347 54.000 0.183 0.000 0.881 8 D CB 1.547 42.443 40.800 0.160 0.000 1.143 8 D HN 0.168 nan 8.370 nan 0.000 0.473 9 P HA -0.040 nan 4.420 nan 0.000 0.229 9 P C 1.048 178.339 177.300 -0.016 0.000 1.160 9 P CA 0.614 63.722 63.100 0.013 0.000 0.777 9 P CB 0.439 32.139 31.700 0.000 0.000 0.814 10 T N -0.743 113.786 114.554 -0.042 0.000 2.953 10 T HA -0.039 4.312 4.350 0.001 0.000 0.247 10 T C 1.828 176.479 174.700 -0.082 0.000 1.029 10 T CA 2.042 64.105 62.100 -0.062 0.000 1.144 10 T CB -0.753 68.067 68.868 -0.080 0.000 0.870 10 T HN 0.284 nan 8.240 nan 0.000 0.446 11 T N -1.166 113.302 114.554 -0.143 0.000 3.051 11 T HA 0.371 4.722 4.350 0.001 0.000 0.255 11 T C 1.976 176.648 174.700 -0.047 0.000 1.085 11 T CA 1.009 62.976 62.100 -0.222 0.000 1.109 11 T CB -0.159 68.297 68.868 -0.685 0.000 0.921 11 T HN 0.506 nan 8.240 nan 0.000 0.488 12 G N 1.116 109.912 108.800 -0.007 0.000 2.184 12 G HA2 -0.222 3.738 3.960 0.001 0.000 0.264 12 G HA3 -0.222 3.738 3.960 0.001 0.000 0.264 12 G C -0.074 174.870 174.900 0.072 0.000 0.975 12 G CA -0.031 45.106 45.100 0.061 0.000 0.642 12 G HN 0.504 nan 8.290 nan 0.000 0.536 13 F N 1.663 121.345 119.950 -0.446 0.000 2.607 13 F HA 0.320 4.848 4.527 0.001 0.000 0.374 13 F C 1.294 176.658 175.800 -0.725 0.000 1.104 13 F CA -0.300 57.113 58.000 -0.978 0.000 1.296 13 F CB 0.432 38.593 39.000 -1.399 0.000 1.085 13 F HN 0.180 nan 8.300 nan 0.000 0.584 14 Q N 3.497 123.041 119.800 -0.426 0.000 2.360 14 Q HA 0.374 4.715 4.340 0.001 0.000 0.254 14 Q C -1.131 174.582 176.000 -0.478 0.000 0.975 14 Q CA -0.270 55.354 55.803 -0.298 0.000 0.912 14 Q CB 0.957 29.662 28.738 -0.055 0.000 1.212 14 Q HN 0.394 nan 8.270 nan 0.000 0.452 15 F N 0.049 119.716 119.950 -0.471 0.000 2.541 15 F HA 0.455 4.983 4.527 0.001 0.000 0.331 15 F C 0.590 176.116 175.800 -0.456 0.000 1.057 15 F CA -0.717 56.961 58.000 -0.538 0.000 0.975 15 F CB 1.886 40.339 39.000 -0.912 0.000 1.246 15 F HN 0.150 nan 8.300 nan 0.000 0.484 16 T N 0.828 115.466 114.554 0.140 0.000 2.792 16 T HA 0.720 5.070 4.350 0.001 0.000 0.280 16 T C -0.014 174.962 174.700 0.460 0.000 0.990 16 T CA -0.515 61.738 62.100 0.256 0.000 0.960 16 T CB 1.208 70.242 68.868 0.276 0.000 0.939 16 T HN 0.982 nan 8.240 nan 0.000 0.439 17 G N 2.220 111.327 108.800 0.512 0.000 2.356 17 G HA2 0.577 4.537 3.960 0.001 0.000 0.281 17 G HA3 0.577 4.537 3.960 0.001 0.000 0.281 17 G C -1.884 173.106 174.900 0.150 0.000 1.246 17 G CA -0.414 44.953 45.100 0.446 0.000 0.889 17 G HN 0.947 nan 8.290 nan 0.000 0.486 18 I N -3.058 117.433 120.570 -0.132 0.000 3.191 18 I HA 0.853 5.024 4.170 0.001 0.000 0.313 18 I C -0.885 175.074 176.117 -0.264 0.000 1.193 18 I CA -1.016 60.131 61.300 -0.254 0.000 0.968 18 I CB 2.247 39.993 38.000 -0.424 0.000 1.262 18 I HN 0.432 nan 8.210 nan 0.000 0.456 19 T N 1.563 115.959 114.554 -0.264 0.000 2.786 19 T HA 0.294 4.645 4.350 0.001 0.000 0.283 19 T C -0.932 173.650 174.700 -0.197 0.000 0.992 19 T CA -0.112 61.828 62.100 -0.266 0.000 0.954 19 T CB 0.901 69.590 68.868 -0.299 0.000 0.934 19 T HN 0.780 nan 8.240 nan 0.000 0.440 20 D N 4.663 124.933 120.400 -0.218 0.000 2.358 20 D HA 0.144 4.785 4.640 0.001 0.000 0.258 20 D C -1.032 175.133 176.300 -0.225 0.000 1.223 20 D CA -1.950 51.921 54.000 -0.215 0.000 0.886 20 D CB 1.127 41.663 40.800 -0.440 0.000 1.120 20 D HN 0.132 nan 8.370 nan 0.000 0.482 21 P HA -0.089 nan 4.420 nan 0.000 0.231 21 P C 1.195 178.351 177.300 -0.241 0.000 1.168 21 P CA 0.203 63.197 63.100 -0.178 0.000 0.779 21 P CB 0.404 32.029 31.700 -0.124 0.000 0.844 22 V N 0.622 120.341 119.914 -0.325 0.000 2.283 22 V HA -0.140 3.980 4.120 0.001 0.000 0.243 22 V C 2.301 177.951 176.094 -0.740 0.000 1.039 22 V CA 1.715 63.696 62.300 -0.531 0.000 1.016 22 V CB -1.362 30.064 31.823 -0.661 0.000 0.650 22 V HN 0.233 nan 8.190 nan 0.000 0.449 23 H N -1.019 117.788 119.070 -0.437 0.000 2.586 23 H HA 0.186 4.742 4.556 0.001 0.000 0.273 23 H C 0.139 175.241 175.328 -0.378 0.000 0.997 23 H CA 0.185 55.904 56.048 -0.549 0.000 1.177 23 H CB 0.201 29.297 29.762 -1.109 0.000 1.471 23 H HN 0.418 nan 8.280 nan 0.000 0.538 24 D N 1.122 121.362 120.400 -0.266 0.000 2.708 24 D HA -0.137 4.504 4.640 0.001 0.000 0.236 24 D C -0.318 175.830 176.300 -0.253 0.000 1.146 24 D CA 0.317 54.182 54.000 -0.225 0.000 0.662 24 D CB -1.341 39.364 40.800 -0.157 0.000 1.059 24 D HN 0.111 nan 8.370 nan 0.000 0.428 25 V N 0.817 120.525 119.914 -0.344 0.000 2.439 25 V HA 0.292 4.413 4.120 0.001 0.000 0.282 25 V C 0.898 176.629 176.094 -0.605 0.000 1.039 25 V CA -0.185 61.817 62.300 -0.497 0.000 0.913 25 V CB 2.050 33.527 31.823 -0.577 0.000 0.983 25 V HN 0.035 nan 8.190 nan 0.000 0.460 26 T N 5.112 119.295 114.554 -0.619 0.000 2.795 26 T HA 0.575 4.925 4.350 0.001 0.000 0.282 26 T C -0.910 173.401 174.700 -0.648 0.000 0.980 26 T CA -0.034 61.738 62.100 -0.546 0.000 1.012 26 T CB 0.415 68.999 68.868 -0.474 0.000 0.936 26 T HN 0.448 nan 8.240 nan 0.000 0.457 27 Y N 1.103 121.282 120.300 -0.202 0.000 2.328 27 Y HA 0.616 5.166 4.550 0.001 0.000 0.336 27 Y C 0.694 176.553 175.900 -0.068 0.000 0.960 27 Y CA -0.862 57.191 58.100 -0.079 0.000 1.134 27 Y CB 1.895 40.468 38.460 0.189 0.000 1.166 27 Y HN 0.827 nan 8.280 nan 0.000 0.464 28 G N 2.626 111.229 108.800 -0.328 0.000 2.571 28 G HA2 0.731 4.691 3.960 0.001 0.000 0.304 28 G HA3 0.731 4.691 3.960 0.001 0.000 0.304 28 G C -1.897 172.536 174.900 -0.779 0.000 1.314 28 G CA -0.680 44.215 45.100 -0.342 0.000 0.975 28 G HN 0.354 nan 8.290 nan 0.000 0.485 29 F N 0.316 120.431 119.950 0.275 0.000 2.556 29 F HA 0.703 5.231 4.527 0.001 0.000 0.314 29 F C -0.168 175.831 175.800 0.332 0.000 1.106 29 F CA -1.024 57.141 58.000 0.276 0.000 0.911 29 F CB 2.778 41.938 39.000 0.267 0.000 1.190 29 F HN 0.429 nan 8.300 nan 0.000 0.448 30 V N 3.933 124.031 119.914 0.308 0.000 2.851 30 V HA 0.650 4.771 4.120 0.001 0.000 0.307 30 V C -1.797 174.383 176.094 0.144 0.000 1.129 30 V CA -0.746 61.723 62.300 0.282 0.000 0.932 30 V CB 1.906 33.833 31.823 0.173 0.000 1.024 30 V HN 0.576 nan 8.190 nan 0.000 0.426 31 F N 6.097 126.126 119.950 0.133 0.000 2.556 31 F HA 0.776 5.304 4.527 0.001 0.000 0.327 31 F C -2.101 173.582 175.800 -0.196 0.000 1.059 31 F CA -2.463 55.505 58.000 -0.054 0.000 0.953 31 F CB 1.827 40.618 39.000 -0.348 0.000 1.227 31 F HN 0.328 nan 8.300 nan 0.000 0.478 32 P HA 0.160 nan 4.420 nan 0.000 0.272 32 P C -2.668 174.659 177.300 0.046 0.000 1.240 32 P CA -1.360 61.439 63.100 -0.502 0.000 0.791 32 P CB -0.192 31.113 31.700 -0.658 0.000 0.978 33 P HA -0.000 nan 4.420 nan 0.000 0.263 33 P C 0.014 177.255 177.300 -0.097 0.000 1.175 33 P CA 0.554 63.650 63.100 -0.008 0.000 0.761 33 P CB 0.118 31.799 31.700 -0.032 0.000 0.794 34 L N 1.714 122.753 121.223 -0.308 0.000 2.506 34 L HA 0.147 4.487 4.340 0.001 0.000 0.281 34 L C 0.993 177.765 176.870 -0.163 0.000 1.228 34 L CA -0.040 54.590 54.840 -0.350 0.000 0.850 34 L CB -0.011 41.776 42.059 -0.452 0.000 1.110 34 L HN 0.387 nan 8.230 nan 0.000 0.496 35 A N 1.358 124.106 122.820 -0.120 0.000 2.309 35 A HA 0.462 4.782 4.320 0.001 0.000 0.298 35 A C 0.889 178.428 177.584 -0.075 0.000 1.165 35 A CA -0.173 51.818 52.037 -0.077 0.000 0.821 35 A CB 0.722 19.691 19.000 -0.052 0.000 1.102 35 A HN 0.872 nan 8.150 nan 0.000 0.500 36 T N -0.560 113.959 114.554 -0.060 0.000 3.009 36 T HA 0.064 4.415 4.350 0.001 0.000 0.258 36 T C 0.681 175.357 174.700 -0.040 0.000 1.063 36 T CA 1.065 63.135 62.100 -0.051 0.000 1.139 36 T CB -0.086 68.757 68.868 -0.043 0.000 0.890 36 T HN 0.435 nan 8.240 nan 0.000 0.471 37 S N 1.511 117.190 115.700 -0.035 0.000 2.488 37 S HA 0.677 5.148 4.470 0.001 0.000 0.310 37 S C 0.597 175.181 174.600 -0.026 0.000 1.093 37 S CA -0.324 57.860 58.200 -0.027 0.000 1.129 37 S CB 0.639 63.826 63.200 -0.022 0.000 0.989 37 S HN 1.009 nan 8.310 nan 0.000 0.479 38 G N 2.195 110.980 108.800 -0.025 0.000 2.447 38 G HA2 0.264 4.225 3.960 0.001 0.000 0.220 38 G HA3 0.264 4.225 3.960 0.001 0.000 0.220 38 G C -0.312 174.574 174.900 -0.024 0.000 1.261 38 G CA -0.586 44.502 45.100 -0.021 0.000 1.000 38 G HN 1.100 nan 8.290 nan 0.000 0.515 39 A N -0.269 122.539 122.820 -0.019 0.000 2.386 39 A HA 0.622 4.943 4.320 0.001 0.000 0.248 39 A C 0.751 178.324 177.584 -0.019 0.000 1.082 39 A CA 0.313 52.339 52.037 -0.019 0.000 0.789 39 A CB 0.340 19.333 19.000 -0.011 0.000 1.025 39 A HN 0.748 nan 8.150 nan 0.000 0.490 40 Q N 0.644 120.431 119.800 -0.021 0.000 2.443 40 Q HA 0.207 4.548 4.340 0.001 0.000 0.232 40 Q C 0.727 176.734 176.000 0.012 0.000 1.026 40 Q CA 0.025 55.820 55.803 -0.012 0.000 0.924 40 Q CB 0.712 29.441 28.738 -0.014 0.000 1.256 40 Q HN 0.798 nan 8.270 nan 0.000 0.519 41 S N -0.206 115.511 115.700 0.028 0.000 2.573 41 S HA 0.061 4.531 4.470 0.001 0.000 0.277 41 S C 0.751 175.404 174.600 0.088 0.000 1.346 41 S CA 0.304 58.530 58.200 0.044 0.000 1.034 41 S CB 0.291 63.501 63.200 0.015 0.000 0.879 41 S HN 0.653 nan 8.310 nan 0.000 0.528 42 T N 0.277 114.889 114.554 0.096 0.000 3.092 42 T HA 0.282 4.633 4.350 0.001 0.000 0.258 42 T C 0.252 175.067 174.700 0.191 0.000 1.031 42 T CA -0.312 61.870 62.100 0.137 0.000 0.925 42 T CB -0.379 68.552 68.868 0.105 0.000 1.036 42 T HN 0.785 nan 8.240 nan 0.000 0.544 43 E N 0.975 121.271 120.200 0.161 0.000 2.264 43 E HA 0.698 5.049 4.350 0.001 0.000 0.260 43 E C -0.790 175.920 176.600 0.184 0.000 0.961 43 E CA -1.313 55.163 56.400 0.126 0.000 0.834 43 E CB 1.516 31.276 29.700 0.099 0.000 1.230 43 E HN 0.346 nan 8.360 nan 0.000 0.412 44 F N -1.452 118.532 119.950 0.057 0.000 2.741 44 F HA 0.626 5.154 4.527 0.001 0.000 0.313 44 F C -1.744 174.091 175.800 0.058 0.000 1.153 44 F CA -1.334 56.601 58.000 -0.109 0.000 0.931 44 F CB 0.893 39.424 39.000 -0.781 0.000 1.335 44 F HN 0.350 nan 8.300 nan 0.000 0.460 45 I N 1.079 121.806 120.570 0.261 0.000 2.530 45 I HA 0.774 4.945 4.170 0.001 0.000 0.297 45 I C 0.179 176.211 176.117 -0.141 0.000 1.011 45 I CA -0.715 60.554 61.300 -0.051 0.000 1.107 45 I CB 1.894 39.853 38.000 -0.068 0.000 1.285 45 I HN 0.986 nan 8.210 nan 0.000 0.436 46 G N 3.811 112.013 108.800 -0.998 0.000 2.798 46 G HA2 0.772 4.733 3.960 0.001 0.000 0.286 46 G HA3 0.772 4.733 3.960 0.001 0.000 0.286 46 G C -1.717 172.399 174.900 -1.306 0.000 1.389 46 G CA -0.420 43.973 45.100 -1.177 0.000 0.894 46 G HN 0.651 nan 8.290 nan 0.000 0.488 47 E N -1.763 117.848 120.200 -0.983 0.000 2.390 47 E HA 0.620 4.970 4.350 0.001 0.000 0.277 47 E C -1.857 174.566 176.600 -0.295 0.000 0.939 47 E CA -0.938 55.096 56.400 -0.611 0.000 0.769 47 E CB 2.450 31.701 29.700 -0.748 0.000 1.251 47 E HN 0.338 nan 8.360 nan 0.000 0.450 48 V N 2.094 121.984 119.914 -0.039 0.000 2.444 48 V HA 0.363 4.483 4.120 0.001 0.000 0.294 48 V C -0.766 175.184 176.094 -0.240 0.000 1.022 48 V CA -0.786 61.441 62.300 -0.120 0.000 0.850 48 V CB 1.683 33.599 31.823 0.156 0.000 0.992 48 V HN 0.623 nan 8.190 nan 0.000 0.426 49 V N 4.144 123.816 119.914 -0.402 0.000 2.334 49 V HA 0.850 4.970 4.120 0.001 0.000 0.281 49 V C 0.279 176.103 176.094 -0.450 0.000 1.016 49 V CA -0.404 61.685 62.300 -0.352 0.000 0.832 49 V CB 1.237 32.888 31.823 -0.287 0.000 0.999 49 V HN 0.960 nan 8.190 nan 0.000 0.439 50 A N 6.892 129.348 122.820 -0.606 0.000 2.386 50 A HA 0.975 5.295 4.320 0.001 0.000 0.311 50 A C -3.007 174.293 177.584 -0.474 0.000 1.068 50 A CA -2.070 49.564 52.037 -0.671 0.000 0.743 50 A CB 1.917 20.181 19.000 -1.227 0.000 1.258 50 A HN 0.583 nan 8.150 nan 0.000 0.429 51 P HA 0.119 nan 4.420 nan 0.000 0.269 51 P C 1.113 178.295 177.300 -0.197 0.000 1.209 51 P CA -0.190 62.609 63.100 -0.501 0.000 0.776 51 P CB 0.322 31.812 31.700 -0.350 0.000 0.876 52 I N -0.141 120.371 120.570 -0.097 0.000 2.850 52 I HA -0.142 4.028 4.170 0.001 0.000 0.266 52 I C 1.573 177.771 176.117 0.135 0.000 1.257 52 I CA 1.342 62.732 61.300 0.150 0.000 1.465 52 I CB -0.818 37.246 38.000 0.108 0.000 1.091 52 I HN 0.159 nan 8.210 nan 0.000 0.467 53 A N 0.878 123.735 122.820 0.061 0.000 2.168 53 A HA 0.066 4.386 4.320 0.001 0.000 0.215 53 A C 1.446 179.101 177.584 0.119 0.000 1.152 53 A CA 0.496 52.583 52.037 0.084 0.000 0.716 53 A CB -0.594 18.452 19.000 0.076 0.000 0.794 53 A HN 0.498 nan 8.150 nan 0.000 0.465 54 S N 1.232 117.036 115.700 0.173 0.000 2.443 54 S HA 0.171 4.642 4.470 0.001 0.000 0.284 54 S C 0.879 175.568 174.600 0.148 0.000 1.206 54 S CA -0.400 57.868 58.200 0.113 0.000 1.074 54 S CB 0.911 64.226 63.200 0.192 0.000 0.963 54 S HN 0.330 nan 8.310 nan 0.000 0.501 55 K N 2.043 122.346 120.400 -0.162 0.000 2.166 55 K HA 0.092 4.412 4.320 0.001 0.000 0.201 55 K C 0.591 177.218 176.600 0.045 0.000 1.052 55 K CA 0.685 56.932 56.287 -0.066 0.000 0.969 55 K CB 0.241 32.651 32.500 -0.151 0.000 0.761 55 K HN 0.883 nan 8.250 nan 0.000 0.459 56 W N -0.172 121.032 121.300 -0.160 0.000 3.167 56 W HA 0.527 5.188 4.660 0.001 0.000 0.324 56 W C -1.396 175.148 176.519 0.043 0.000 1.230 56 W CA -0.911 56.413 57.345 -0.035 0.000 1.184 56 W CB 0.711 30.007 29.460 -0.272 0.000 1.414 56 W HN -0.387 nan 8.180 nan 0.000 0.551 57 I N 2.214 123.141 120.570 0.595 0.000 2.545 57 I HA 0.637 4.808 4.170 0.001 0.000 0.292 57 I C 0.281 176.809 176.117 0.686 0.000 1.040 57 I CA -0.536 61.080 61.300 0.526 0.000 1.068 57 I CB 1.530 39.848 38.000 0.529 0.000 1.251 57 I HN 0.677 nan 8.210 nan 0.000 0.424 58 G N 5.676 114.883 108.800 0.679 0.000 2.519 58 G HA2 0.813 4.773 3.960 0.001 0.000 0.307 58 G HA3 0.813 4.773 3.960 0.001 0.000 0.307 58 G C -1.240 173.968 174.900 0.512 0.000 1.266 58 G CA -0.445 45.008 45.100 0.587 0.000 0.970 58 G HN 0.414 nan 8.290 nan 0.000 0.481 59 I N 1.000 121.827 120.570 0.429 0.000 2.436 59 I HA 0.502 4.672 4.170 0.001 0.000 0.289 59 I C 0.222 176.475 176.117 0.226 0.000 1.010 59 I CA -0.893 60.650 61.300 0.404 0.000 1.098 59 I CB 2.319 40.672 38.000 0.587 0.000 1.266 59 I HN 0.550 nan 8.210 nan 0.000 0.434 60 A N 7.038 129.926 122.820 0.112 0.000 2.280 60 A HA 0.527 4.848 4.320 0.001 0.000 0.320 60 A C 0.663 178.240 177.584 -0.013 0.000 1.366 60 A CA -0.406 51.621 52.037 -0.017 0.000 0.938 60 A CB 0.233 19.184 19.000 -0.082 0.000 1.157 60 A HN 0.887 nan 8.150 nan 0.000 0.536 61 L N 2.311 123.534 121.223 0.000 0.000 2.465 61 L HA 0.006 4.347 4.340 0.001 0.000 0.224 61 L C 2.106 179.105 176.870 0.216 0.000 1.145 61 L CA 1.193 56.114 54.840 0.134 0.000 0.834 61 L CB 0.132 42.371 42.059 0.301 0.000 0.944 61 L HN 0.802 nan 8.230 nan 0.000 0.451 62 G N -1.662 107.206 108.800 0.113 0.000 3.126 62 G HA2 0.315 4.276 3.960 0.001 0.000 0.224 62 G HA3 0.315 4.276 3.960 0.001 0.000 0.224 62 G C 1.188 176.135 174.900 0.078 0.000 1.142 62 G CA 0.436 45.671 45.100 0.224 0.000 0.759 62 G HN 0.389 nan 8.290 nan 0.000 0.550 63 G N -1.468 107.339 108.800 0.011 0.000 2.159 63 G HA2 0.220 4.180 3.960 0.001 0.000 0.256 63 G HA3 0.220 4.180 3.960 0.001 0.000 0.256 63 G C 0.269 175.226 174.900 0.094 0.000 0.977 63 G CA 0.458 45.579 45.100 0.034 0.000 0.652 63 G HN 1.604 nan 8.290 nan 0.000 0.531 64 A N -1.391 121.430 122.820 0.002 0.000 2.594 64 A HA 0.847 5.167 4.320 0.001 0.000 0.291 64 A C 0.716 178.230 177.584 -0.117 0.000 1.105 64 A CA 0.475 52.509 52.037 -0.004 0.000 0.694 64 A CB 0.820 19.814 19.000 -0.011 0.000 1.291 64 A HN 0.777 nan 8.150 nan 0.000 0.410 65 M N 0.493 120.025 119.600 -0.114 0.000 2.200 65 M HA -0.016 4.465 4.480 0.001 0.000 0.265 65 M C -0.036 176.082 176.300 -0.302 0.000 1.066 65 M CA 1.288 56.491 55.300 -0.162 0.000 1.127 65 M CB -0.101 32.464 32.600 -0.057 0.000 1.379 65 M HN 0.712 nan 8.290 nan 0.000 0.420 66 N N 1.455 119.948 118.700 -0.345 0.000 2.456 66 N HA 0.175 4.915 4.740 0.001 0.000 0.296 66 N C -0.611 174.647 175.510 -0.419 0.000 1.102 66 N CA -0.224 52.580 53.050 -0.410 0.000 0.924 66 N CB 1.046 39.296 38.487 -0.395 0.000 1.186 66 N HN 0.227 nan 8.380 nan 0.000 0.492 67 N N 0.649 119.021 118.700 -0.547 0.000 2.747 67 N HA -0.156 4.584 4.740 0.001 0.000 0.249 67 N C -1.166 173.961 175.510 -0.639 0.000 1.107 67 N CA 1.149 54.000 53.050 -0.332 0.000 0.707 67 N CB -1.135 37.372 38.487 0.033 0.000 1.054 67 N HN 0.794 nan 8.380 nan 0.000 0.555 68 D N -1.491 118.035 120.400 -1.457 0.000 2.599 68 D HA 0.304 4.945 4.640 0.001 0.000 0.252 68 D C -0.366 174.871 176.300 -1.771 0.000 1.232 68 D CA -0.795 52.332 54.000 -1.454 0.000 0.819 68 D CB 0.606 40.969 40.800 -0.728 0.000 1.401 68 D HN -0.051 nan 8.370 nan 0.000 0.429 69 L N 0.390 120.477 121.223 -1.893 0.000 2.462 69 L HA 0.324 4.665 4.340 0.001 0.000 0.272 69 L C -0.838 175.671 176.870 -0.603 0.000 1.166 69 L CA 0.181 54.344 54.840 -1.128 0.000 0.880 69 L CB -0.218 41.086 42.059 -1.258 0.000 1.142 69 L HN 0.369 nan 8.230 nan 0.000 0.473 70 L N 6.177 127.184 121.223 -0.360 0.000 2.334 70 L HA 0.542 4.883 4.340 0.001 0.000 0.276 70 L C -0.713 176.160 176.870 0.004 0.000 1.014 70 L CA -0.757 54.008 54.840 -0.126 0.000 0.815 70 L CB 1.509 43.520 42.059 -0.080 0.000 1.268 70 L HN 0.478 nan 8.230 nan 0.000 0.428 71 L N 3.359 124.652 121.223 0.118 0.000 2.322 71 L HA 0.712 5.052 4.340 0.001 0.000 0.281 71 L C -0.737 176.251 176.870 0.196 0.000 1.014 71 L CA -0.810 54.128 54.840 0.163 0.000 0.815 71 L CB 2.022 44.217 42.059 0.225 0.000 1.247 71 L HN 0.283 nan 8.230 nan 0.000 0.421 72 V N 1.858 121.830 119.914 0.096 0.000 2.709 72 V HA 0.918 5.038 4.120 0.001 0.000 0.308 72 V C -0.274 175.706 176.094 -0.190 0.000 1.062 72 V CA -0.451 61.899 62.300 0.083 0.000 0.901 72 V CB 1.866 33.742 31.823 0.089 0.000 1.003 72 V HN 0.926 nan 8.190 nan 0.000 0.425 73 A N 3.565 126.295 122.820 -0.152 0.000 2.606 73 A HA 1.022 5.343 4.320 0.001 0.000 0.293 73 A C -1.936 175.500 177.584 -0.247 0.000 1.082 73 A CA -0.611 51.053 52.037 -0.621 0.000 0.685 73 A CB 1.826 20.104 19.000 -1.204 0.000 1.284 73 A HN 1.570 nan 8.150 nan 0.000 0.408 74 W N -0.851 120.039 121.300 -0.682 0.000 3.146 74 W HA 0.751 5.412 4.660 0.001 0.000 0.319 74 W C -0.364 175.508 176.519 -1.078 0.000 1.258 74 W CA -0.561 56.274 57.345 -0.849 0.000 1.189 74 W CB 0.943 30.161 29.460 -0.403 0.000 1.412 74 W HN 1.250 nan 8.180 nan 0.000 0.567 75 A N 2.372 124.572 122.820 -1.034 0.000 2.363 75 A HA 0.499 4.820 4.320 0.001 0.000 0.270 75 A C -0.674 176.795 177.584 -0.193 0.000 1.121 75 A CA -0.449 51.170 52.037 -0.697 0.000 0.800 75 A CB 0.474 19.029 19.000 -0.741 0.000 1.052 75 A HN 0.622 nan 8.150 nan 0.000 0.493 76 N N 1.480 120.101 118.700 -0.131 0.000 2.746 76 N HA 0.481 5.221 4.740 0.001 0.000 0.250 76 N C 0.556 176.041 175.510 -0.041 0.000 1.146 76 N CA 1.040 54.083 53.050 -0.012 0.000 0.828 76 N CB 0.420 38.940 38.487 0.055 0.000 1.158 76 N HN 1.368 nan 8.380 nan 0.000 0.519 77 G N 2.971 111.749 108.800 -0.035 0.000 2.531 77 G HA2 -0.339 3.621 3.960 0.001 0.000 0.274 77 G HA3 -0.339 3.621 3.960 0.001 0.000 0.274 77 G C 0.208 175.091 174.900 -0.027 0.000 1.159 77 G CA 0.249 45.335 45.100 -0.023 0.000 0.969 77 G HN 0.709 nan 8.290 nan 0.000 0.554 78 N N 1.144 119.833 118.700 -0.019 0.000 2.279 78 N HA 0.144 4.884 4.740 0.001 0.000 0.226 78 N C 0.259 175.755 175.510 -0.022 0.000 1.126 78 N CA 0.228 53.274 53.050 -0.007 0.000 0.846 78 N CB 0.793 39.284 38.487 0.006 0.000 1.050 78 N HN 0.724 nan 8.380 nan 0.000 0.502 79 Q N 0.594 120.358 119.800 -0.060 0.000 2.394 79 Q HA 0.444 4.785 4.340 0.001 0.000 0.273 79 Q C -0.787 175.099 176.000 -0.189 0.000 1.089 79 Q CA -0.840 54.910 55.803 -0.090 0.000 0.812 79 Q CB 2.679 31.366 28.738 -0.086 0.000 1.353 79 Q HN 0.129 nan 8.270 nan 0.000 0.438 80 I N 2.203 122.646 120.570 -0.211 0.000 2.365 80 I HA 0.245 4.416 4.170 0.001 0.000 0.291 80 I C -0.098 175.711 176.117 -0.514 0.000 1.004 80 I CA -0.408 60.636 61.300 -0.428 0.000 1.311 80 I CB 1.200 38.966 38.000 -0.390 0.000 1.401 80 I HN 0.304 nan 8.210 nan 0.000 0.491 81 V N 6.388 125.824 119.914 -0.797 0.000 2.370 81 V HA 0.525 4.645 4.120 0.001 0.000 0.283 81 V C 0.210 175.581 176.094 -1.204 0.000 1.023 81 V CA -0.273 61.474 62.300 -0.922 0.000 0.857 81 V CB 1.514 32.698 31.823 -1.065 0.000 0.985 81 V HN 0.969 nan 8.190 nan 0.000 0.443 82 S N 3.325 118.532 115.700 -0.822 0.000 2.618 82 S HA 0.966 5.436 4.470 0.001 0.000 0.277 82 S C -0.619 173.738 174.600 -0.406 0.000 1.138 82 S CA -0.459 57.289 58.200 -0.753 0.000 0.844 82 S CB 2.397 65.167 63.200 -0.717 0.000 1.127 82 S HN 1.100 nan 8.310 nan 0.000 0.474 83 S N -0.208 115.334 115.700 -0.263 0.000 2.565 83 S HA 0.747 5.218 4.470 0.001 0.000 0.269 83 S C -0.755 173.854 174.600 0.016 0.000 1.153 83 S CA -0.691 57.462 58.200 -0.079 0.000 0.835 83 S CB 0.932 64.104 63.200 -0.046 0.000 1.122 83 S HN 1.412 nan 8.310 nan 0.000 0.462 84 T N 0.633 115.237 114.554 0.083 0.000 2.799 84 T HA 0.769 5.120 4.350 0.001 0.000 0.286 84 T C -0.309 174.489 174.700 0.165 0.000 0.973 84 T CA -0.878 61.291 62.100 0.116 0.000 1.035 84 T CB 0.562 69.540 68.868 0.184 0.000 0.932 84 T HN 0.713 nan 8.240 nan 0.000 0.469 85 R N 1.575 122.149 120.500 0.125 0.000 2.905 85 R HA 0.537 4.877 4.340 0.001 0.000 0.260 85 R C -1.424 175.006 176.300 0.217 0.000 1.086 85 R CA -0.864 55.344 56.100 0.180 0.000 0.978 85 R CB 2.162 32.541 30.300 0.131 0.000 1.215 85 R HN 0.771 nan 8.270 nan 0.000 0.480 86 W N -0.059 121.256 121.300 0.024 0.000 3.256 86 W HA 0.620 5.281 4.660 0.001 0.000 0.324 86 W C -1.809 174.700 176.519 -0.018 0.000 1.196 86 W CA -0.429 56.913 57.345 -0.005 0.000 1.206 86 W CB 2.419 31.942 29.460 0.105 0.000 1.385 86 W HN 0.662 nan 8.180 nan 0.000 0.522 87 A N 2.385 125.048 122.820 -0.262 0.000 2.343 87 A HA 0.679 5.000 4.320 0.001 0.000 0.316 87 A C -0.741 176.782 177.584 -0.101 0.000 1.104 87 A CA -0.396 51.569 52.037 -0.120 0.000 0.768 87 A CB 1.242 20.142 19.000 -0.166 0.000 1.213 87 A HN 0.314 nan 8.150 nan 0.000 0.456 88 T N 1.923 116.500 114.554 0.038 0.000 3.029 88 T HA 0.603 4.954 4.350 0.001 0.000 0.346 88 T C 0.588 175.269 174.700 -0.032 0.000 1.211 88 T CA 0.472 62.600 62.100 0.048 0.000 1.009 88 T CB 0.036 68.968 68.868 0.106 0.000 1.084 88 T HN 2.223 nan 8.240 nan 0.000 0.536 89 G N 1.829 110.555 108.800 -0.122 0.000 2.796 89 G HA2 -0.211 3.749 3.960 0.001 0.000 0.571 89 G HA3 -0.211 3.749 3.960 0.001 0.000 0.571 89 G C -0.770 174.014 174.900 -0.193 0.000 1.370 89 G CA -0.995 44.009 45.100 -0.161 0.000 0.856 89 G HN 0.592 nan 8.290 nan 0.000 0.538 90 Y N 0.752 121.045 120.300 -0.012 0.000 2.830 90 Y HA 0.423 4.973 4.550 0.001 0.000 0.371 90 Y C 1.457 177.344 175.900 -0.022 0.000 1.246 90 Y CA 0.356 58.446 58.100 -0.016 0.000 1.890 90 Y CB -0.358 38.096 38.460 -0.010 0.000 1.995 90 Y HN 0.820 nan 8.280 nan 0.000 0.430 91 V N -2.084 117.863 119.914 0.056 0.000 3.155 91 V HA 0.492 4.612 4.120 0.001 0.000 0.313 91 V C -0.112 175.957 176.094 -0.041 0.000 1.162 91 V CA -1.836 60.471 62.300 0.011 0.000 1.048 91 V CB 1.519 33.340 31.823 -0.004 0.000 1.092 91 V HN 0.109 nan 8.190 nan 0.000 0.447 92 Q N 2.099 121.835 119.800 -0.107 0.000 2.804 92 Q HA 0.100 4.441 4.340 0.001 0.000 0.334 92 Q C -2.368 173.533 176.000 -0.164 0.000 1.105 92 Q CA 0.045 55.714 55.803 -0.223 0.000 1.128 92 Q CB -0.446 28.130 28.738 -0.270 0.000 0.972 92 Q HN 0.678 nan 8.270 nan 0.000 0.403 93 P HA 0.037 nan 4.420 nan 0.000 0.265 93 P C -0.857 176.417 177.300 -0.044 0.000 1.193 93 P CA 0.007 63.080 63.100 -0.046 0.000 0.765 93 P CB 0.868 32.575 31.700 0.011 0.000 0.823 94 T N -0.907 113.671 114.554 0.040 0.000 2.919 94 T HA 0.721 5.072 4.350 0.001 0.000 0.282 94 T C -0.097 174.669 174.700 0.109 0.000 1.020 94 T CA -1.098 61.027 62.100 0.041 0.000 0.994 94 T CB 0.913 69.801 68.868 0.033 0.000 1.180 94 T HN 0.324 nan 8.240 nan 0.000 0.566 95 A N 0.908 123.780 122.820 0.087 0.000 2.524 95 A HA 0.353 4.674 4.320 0.001 0.000 0.250 95 A C -0.220 177.464 177.584 0.167 0.000 1.078 95 A CA -0.334 51.773 52.037 0.117 0.000 0.761 95 A CB -0.880 18.159 19.000 0.065 0.000 1.012 95 A HN 0.785 nan 8.150 nan 0.000 0.500 96 Y N 2.847 123.196 120.300 0.082 0.000 2.610 96 Y HA 0.196 4.746 4.550 0.001 0.000 0.332 96 Y C 1.643 177.545 175.900 0.003 0.000 1.201 96 Y CA 1.048 59.192 58.100 0.073 0.000 1.465 96 Y CB 0.769 39.304 38.460 0.125 0.000 1.283 96 Y HN 0.738 nan 8.280 nan 0.000 0.563 97 T N 1.380 115.576 114.554 -0.596 0.000 3.054 97 T HA 0.359 4.709 4.350 0.001 0.000 0.255 97 T C 0.912 175.204 174.700 -0.680 0.000 1.035 97 T CA 0.133 61.939 62.100 -0.491 0.000 0.941 97 T CB -0.297 68.375 68.868 -0.327 0.000 1.026 97 T HN 0.723 nan 8.240 nan 0.000 0.533 98 G N 1.178 109.107 108.800 -1.451 0.000 2.553 98 G HA2 0.443 4.403 3.960 0.001 0.000 0.278 98 G HA3 0.443 4.403 3.960 0.001 0.000 0.278 98 G C -0.562 174.131 174.900 -0.345 0.000 1.349 98 G CA -0.567 43.977 45.100 -0.927 0.000 1.037 98 G HN 0.275 nan 8.290 nan 0.000 0.508 99 T N 0.697 115.268 114.554 0.028 0.000 2.811 99 T HA 0.588 4.938 4.350 0.001 0.000 0.309 99 T C -0.019 174.859 174.700 0.297 0.000 1.005 99 T CA 0.318 62.499 62.100 0.134 0.000 0.955 99 T CB 0.569 69.501 68.868 0.107 0.000 0.970 99 T HN 1.002 nan 8.240 nan 0.000 0.496 100 A N 2.914 125.905 122.820 0.286 0.000 2.532 100 A HA 0.652 4.972 4.320 0.001 0.000 0.296 100 A C -0.281 177.423 177.584 0.199 0.000 1.058 100 A CA -0.875 51.338 52.037 0.293 0.000 0.729 100 A CB 1.346 20.589 19.000 0.404 0.000 1.285 100 A HN 0.491 nan 8.150 nan 0.000 0.396 101 T N 3.075 117.715 114.554 0.144 0.000 2.815 101 T HA 0.499 4.849 4.350 0.001 0.000 0.289 101 T C -0.523 174.242 174.700 0.108 0.000 1.000 101 T CA -0.160 62.009 62.100 0.114 0.000 0.958 101 T CB 0.612 69.535 68.868 0.092 0.000 0.944 101 T HN 0.498 nan 8.240 nan 0.000 0.442 102 L N 3.689 124.984 121.223 0.121 0.000 2.255 102 L HA 0.418 4.758 4.340 0.001 0.000 0.289 102 L C 0.053 177.021 176.870 0.164 0.000 1.046 102 L CA -0.278 54.651 54.840 0.149 0.000 0.816 102 L CB 0.929 43.085 42.059 0.162 0.000 1.197 102 L HN 0.613 nan 8.230 nan 0.000 0.427 103 T N 1.428 116.089 114.554 0.177 0.000 2.792 103 T HA 0.235 4.586 4.350 0.001 0.000 0.280 103 T C 0.040 174.874 174.700 0.223 0.000 0.990 103 T CA -0.375 61.823 62.100 0.163 0.000 0.960 103 T CB 1.415 70.349 68.868 0.109 0.000 0.939 103 T HN 0.383 nan 8.240 nan 0.000 0.439 104 T N 4.980 119.682 114.554 0.248 0.000 2.752 104 T HA 0.337 4.688 4.350 0.001 0.000 0.295 104 T C 0.492 175.293 174.700 0.168 0.000 0.923 104 T CA -0.299 61.981 62.100 0.300 0.000 1.112 104 T CB -0.105 68.961 68.868 0.329 0.000 0.884 104 T HN 0.305 nan 8.240 nan 0.000 0.525 105 L N 6.061 127.357 121.223 0.122 0.000 2.418 105 L HA 0.273 4.614 4.340 0.001 0.000 0.265 105 L C -1.078 175.833 176.870 0.068 0.000 1.143 105 L CA -2.256 52.630 54.840 0.078 0.000 0.809 105 L CB 0.721 42.814 42.059 0.058 0.000 1.124 105 L HN 0.371 nan 8.230 nan 0.000 0.456 106 P HA -0.117 nan 4.420 nan 0.000 0.225 106 P C 0.743 178.048 177.300 0.009 0.000 1.148 106 P CA 0.853 63.976 63.100 0.038 0.000 0.779 106 P CB 0.248 31.968 31.700 0.033 0.000 0.780 107 E N -1.044 119.138 120.200 -0.031 0.000 2.338 107 E HA -0.040 4.311 4.350 0.001 0.000 0.197 107 E C 0.386 176.951 176.600 -0.058 0.000 1.007 107 E CA 0.563 56.897 56.400 -0.109 0.000 0.849 107 E CB -1.162 28.358 29.700 -0.301 0.000 0.774 107 E HN 0.176 nan 8.360 nan 0.000 0.506 108 T N 1.472 116.038 114.554 0.020 0.000 2.871 108 T HA 0.099 4.449 4.350 0.001 0.000 0.296 108 T C -0.078 174.672 174.700 0.085 0.000 0.998 108 T CA 0.534 62.695 62.100 0.102 0.000 1.162 108 T CB 0.484 69.476 68.868 0.206 0.000 0.947 108 T HN -0.041 nan 8.240 nan 0.000 0.536 109 T N 4.366 118.978 114.554 0.097 0.000 2.921 109 T HA 0.571 4.922 4.350 0.001 0.000 0.297 109 T C -0.339 174.440 174.700 0.130 0.000 1.013 109 T CA -0.570 61.577 62.100 0.079 0.000 0.990 109 T CB 0.947 69.834 68.868 0.032 0.000 1.023 109 T HN 0.424 nan 8.240 nan 0.000 0.447 110 I N 4.174 124.814 120.570 0.117 0.000 2.436 110 I HA 0.476 4.647 4.170 0.001 0.000 0.289 110 I C -0.243 175.939 176.117 0.110 0.000 1.010 110 I CA -0.852 60.538 61.300 0.149 0.000 1.098 110 I CB 1.712 39.789 38.000 0.129 0.000 1.266 110 I HN 0.685 nan 8.210 nan 0.000 0.434 111 N N 2.399 121.174 118.700 0.126 0.000 3.283 111 N HA 0.273 5.013 4.740 0.001 0.000 0.338 111 N C 0.560 176.128 175.510 0.096 0.000 1.517 111 N CA -0.464 52.641 53.050 0.092 0.000 0.733 111 N CB 0.308 38.842 38.487 0.077 0.000 1.797 111 N HN 0.382 nan 8.380 nan 0.000 0.637 112 S N -2.353 113.392 115.700 0.075 0.000 2.481 112 S HA -0.089 4.381 4.470 0.001 0.000 0.231 112 S C 1.168 175.805 174.600 0.063 0.000 0.996 112 S CA 1.454 59.691 58.200 0.061 0.000 0.942 112 S CB -1.167 62.059 63.200 0.043 0.000 0.768 112 S HN 0.853 nan 8.310 nan 0.000 0.520 113 T N -2.804 111.807 114.554 0.095 0.000 2.959 113 T HA 0.377 4.728 4.350 0.001 0.000 0.254 113 T C 0.041 174.675 174.700 -0.110 0.000 1.003 113 T CA -0.226 61.895 62.100 0.035 0.000 0.950 113 T CB -0.058 68.887 68.868 0.128 0.000 1.090 113 T HN 0.484 nan 8.240 nan 0.000 0.503 114 H N -0.038 119.056 119.070 0.039 0.000 3.012 114 H HA 0.569 5.126 4.556 0.001 0.000 0.367 114 H C -1.329 174.079 175.328 0.133 0.000 1.211 114 H CA -1.397 54.659 56.048 0.013 0.000 1.139 114 H CB 1.105 30.828 29.762 -0.066 0.000 1.838 114 H HN 0.373 nan 8.280 nan 0.000 0.550 115 W N 1.505 122.880 121.300 0.125 0.000 2.529 115 W HA 0.587 5.248 4.660 0.001 0.000 0.321 115 W C -1.148 175.434 176.519 0.105 0.000 1.047 115 W CA -1.086 56.315 57.345 0.094 0.000 1.216 115 W CB 1.157 30.655 29.460 0.064 0.000 1.357 115 W HN 0.517 nan 8.180 nan 0.000 0.489 116 K N 3.842 124.422 120.400 0.299 0.000 2.464 116 K HA 0.216 4.536 4.320 0.001 0.000 0.252 116 K C -1.534 175.260 176.600 0.323 0.000 1.000 116 K CA -0.430 55.956 56.287 0.166 0.000 0.951 116 K CB 0.919 33.441 32.500 0.035 0.000 1.183 116 K HN 0.464 nan 8.250 nan 0.000 0.445 117 W N 6.052 127.472 121.300 0.199 0.000 2.316 117 W HA 0.355 5.015 4.660 0.001 0.000 0.308 117 W C -1.426 175.224 176.519 0.218 0.000 1.106 117 W CA -0.729 56.776 57.345 0.266 0.000 1.262 117 W CB 0.770 30.482 29.460 0.420 0.000 1.233 117 W HN 0.155 nan 8.180 nan 0.000 0.447 118 V N 9.596 129.501 119.914 -0.014 0.000 2.370 118 V HA 0.504 4.624 4.120 0.001 0.000 0.283 118 V C -0.292 175.633 176.094 -0.281 0.000 1.023 118 V CA -0.626 61.541 62.300 -0.222 0.000 0.857 118 V CB 0.062 31.805 31.823 -0.134 0.000 0.985 118 V HN 0.321 nan 8.190 nan 0.000 0.443 119 F N 2.271 121.914 119.950 -0.512 0.000 2.629 119 F HA 0.805 5.332 4.527 0.001 0.000 0.316 119 F C -0.604 175.061 175.800 -0.226 0.000 1.081 119 F CA -1.437 56.295 58.000 -0.446 0.000 0.954 119 F CB 1.767 40.252 39.000 -0.859 0.000 1.337 119 F HN 0.379 nan 8.300 nan 0.000 0.474 120 R N 1.472 121.995 120.500 0.040 0.000 2.445 120 R HA 0.654 4.995 4.340 0.001 0.000 0.308 120 R C -1.941 174.391 176.300 0.053 0.000 0.961 120 R CA -0.525 55.568 56.100 -0.011 0.000 0.862 120 R CB 1.484 31.792 30.300 0.014 0.000 1.144 120 R HN 1.012 nan 8.270 nan 0.000 0.447 121 C N 5.443 124.650 119.300 -0.155 0.000 2.362 121 C HA 0.357 4.818 4.460 0.001 0.000 0.309 121 C C -0.482 174.399 174.990 -0.180 0.000 1.110 121 C CA -0.457 58.434 59.018 -0.212 0.000 1.485 121 C CB 0.628 28.018 27.740 -0.584 0.000 1.949 121 C HN 0.821 nan 8.230 nan 0.000 0.419 122 Q N 2.157 121.953 119.800 -0.006 0.000 2.261 122 Q HA 0.474 4.814 4.340 0.001 0.000 0.252 122 Q C 1.094 177.156 176.000 0.104 0.000 0.915 122 Q CA 0.570 56.404 55.803 0.052 0.000 0.915 122 Q CB 1.389 30.171 28.738 0.073 0.000 1.204 122 Q HN 1.061 nan 8.270 nan 0.000 0.421 123 G N 1.307 110.185 108.800 0.130 0.000 2.143 123 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 123 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 123 G C 0.472 175.536 174.900 0.274 0.000 0.991 123 G CA 0.150 45.360 45.100 0.183 0.000 0.689 123 G HN 0.725 nan 8.290 nan 0.000 0.522 124 C N 0.715 120.185 119.300 0.282 0.000 2.697 124 C HA 0.322 4.782 4.460 0.001 0.000 0.267 124 C C 2.619 177.999 174.990 0.650 0.000 1.278 124 C CA 1.276 60.575 59.018 0.468 0.000 1.708 124 C CB -1.058 26.875 27.740 0.322 0.000 1.860 124 C HN 0.830 nan 8.230 nan 0.000 0.589 125 T N -2.682 112.106 114.554 0.390 0.000 3.081 125 T HA 0.105 4.455 4.350 0.001 0.000 0.250 125 T C 0.247 174.793 174.700 -0.256 0.000 1.100 125 T CA 0.712 62.904 62.100 0.154 0.000 1.038 125 T CB 0.146 69.089 68.868 0.125 0.000 0.962 125 T HN 0.424 nan 8.240 nan 0.000 0.516 126 E N 0.859 120.961 120.200 -0.163 0.000 2.246 126 E HA 0.319 4.669 4.350 0.001 0.000 0.266 126 E C -1.104 175.493 176.600 -0.005 0.000 0.880 126 E CA -0.600 55.633 56.400 -0.277 0.000 0.762 126 E CB 1.533 31.187 29.700 -0.077 0.000 1.180 126 E HN 0.357 nan 8.360 nan 0.000 0.416 127 W N 1.776 123.199 121.300 0.205 0.000 2.576 127 W HA 0.192 4.852 4.660 0.001 0.000 0.360 127 W C 1.310 177.936 176.519 0.178 0.000 1.109 127 W CA -0.931 56.588 57.345 0.289 0.000 1.237 127 W CB 0.112 29.823 29.460 0.419 0.000 1.369 127 W HN 0.423 nan 8.180 nan 0.000 0.609 128 N N 0.729 119.654 118.700 0.374 0.000 2.449 128 N HA -0.166 4.574 4.740 0.001 0.000 0.191 128 N C 0.353 175.882 175.510 0.032 0.000 1.161 128 N CA 0.407 53.514 53.050 0.094 0.000 0.863 128 N CB -0.767 37.676 38.487 -0.074 0.000 0.980 128 N HN 0.421 nan 8.380 nan 0.000 0.458 129 N N -0.326 118.444 118.700 0.117 0.000 2.336 129 N HA 0.097 4.838 4.740 0.001 0.000 0.189 129 N C 1.134 176.739 175.510 0.160 0.000 1.113 129 N CA 0.687 53.808 53.050 0.118 0.000 0.858 129 N CB -0.201 38.431 38.487 0.241 0.000 0.970 129 N HN 0.297 nan 8.380 nan 0.000 0.471 130 G N -1.300 107.594 108.800 0.156 0.000 2.195 130 G HA2 -0.186 3.774 3.960 0.001 0.000 0.246 130 G HA3 -0.186 3.774 3.960 0.001 0.000 0.246 130 G C 0.396 175.339 174.900 0.071 0.000 0.984 130 G CA 0.082 45.236 45.100 0.091 0.000 0.633 130 G HN 0.783 nan 8.290 nan 0.000 0.525 131 G N -0.725 108.177 108.800 0.170 0.000 2.543 131 G HA2 0.867 4.828 3.960 0.001 0.000 0.290 131 G HA3 0.867 4.828 3.960 0.001 0.000 0.290 131 G C 0.537 175.153 174.900 -0.475 0.000 1.310 131 G CA 0.645 45.776 45.100 0.052 0.000 1.025 131 G HN 1.747 nan 8.290 nan 0.000 0.502 132 G N -1.867 106.316 108.800 -1.029 0.000 2.333 132 G HA2 0.367 4.328 3.960 0.001 0.000 0.288 132 G HA3 0.367 4.328 3.960 0.001 0.000 0.288 132 G C -1.546 172.817 174.900 -0.895 0.000 1.286 132 G CA -0.801 43.282 45.100 -1.694 0.000 0.865 132 G HN 0.702 nan 8.290 nan 0.000 0.506 133 I N 0.737 120.954 120.570 -0.589 0.000 2.530 133 I HA 0.374 4.545 4.170 0.001 0.000 0.297 133 I C -1.121 174.786 176.117 -0.350 0.000 1.011 133 I CA -0.696 60.381 61.300 -0.373 0.000 1.107 133 I CB 2.133 39.908 38.000 -0.376 0.000 1.285 133 I HN 0.429 nan 8.210 nan 0.000 0.436 134 D N 5.152 125.372 120.400 -0.300 0.000 2.396 134 D HA 0.156 4.797 4.640 0.001 0.000 0.225 134 D C 0.748 176.873 176.300 -0.292 0.000 1.121 134 D CA -0.482 53.385 54.000 -0.222 0.000 0.853 134 D CB 1.608 42.339 40.800 -0.115 0.000 1.043 134 D HN 0.354 nan 8.370 nan 0.000 0.500 135 V N 2.016 121.748 119.914 -0.303 0.000 3.510 135 V HA 0.025 4.145 4.120 0.001 0.000 0.270 135 V C 1.422 177.502 176.094 -0.023 0.000 1.201 135 V CA 1.367 63.452 62.300 -0.357 0.000 1.166 135 V CB -1.071 30.583 31.823 -0.282 0.000 0.825 135 V HN 0.636 nan 8.190 nan 0.000 0.484 136 T N -2.184 112.355 114.554 -0.025 0.000 3.069 136 T HA 0.297 4.648 4.350 0.001 0.000 0.252 136 T C 0.848 175.567 174.700 0.032 0.000 1.053 136 T CA 0.499 62.603 62.100 0.007 0.000 0.964 136 T CB -0.060 68.787 68.868 -0.035 0.000 1.005 136 T HN 0.810 nan 8.240 nan 0.000 0.532 137 S N 0.372 116.107 115.700 0.058 0.000 2.823 137 S HA 0.725 5.196 4.470 0.001 0.000 0.316 137 S C -1.246 173.421 174.600 0.111 0.000 1.116 137 S CA -0.978 57.261 58.200 0.064 0.000 0.911 137 S CB 1.339 64.561 63.200 0.035 0.000 1.276 137 S HN 0.177 nan 8.310 nan 0.000 0.565 138 Q N -0.328 119.505 119.800 0.054 0.000 2.256 138 Q HA 0.783 5.124 4.340 0.001 0.000 0.257 138 Q C 0.175 176.186 176.000 0.019 0.000 0.936 138 Q CA 0.045 55.847 55.803 -0.002 0.000 0.903 138 Q CB 1.606 30.332 28.738 -0.019 0.000 1.263 138 Q HN 1.000 nan 8.270 nan 0.000 0.440 139 G N -0.147 108.613 108.800 -0.066 0.000 2.870 139 G HA2 0.687 4.647 3.960 0.001 0.000 0.299 139 G HA3 0.687 4.647 3.960 0.001 0.000 0.299 139 G C -1.520 173.318 174.900 -0.103 0.000 1.324 139 G CA -0.596 44.510 45.100 0.010 0.000 0.808 139 G HN 0.404 nan 8.290 nan 0.000 0.535 140 V N 0.358 120.231 119.914 -0.068 0.000 2.604 140 V HA 0.591 4.711 4.120 0.001 0.000 0.305 140 V C -0.306 175.661 176.094 -0.212 0.000 1.043 140 V CA -0.497 61.719 62.300 -0.141 0.000 0.888 140 V CB 1.424 33.214 31.823 -0.055 0.000 0.995 140 V HN 0.573 nan 8.190 nan 0.000 0.429 141 L N 3.299 124.211 121.223 -0.518 0.000 2.322 141 L HA 0.974 5.315 4.340 0.001 0.000 0.269 141 L C 0.154 176.756 176.870 -0.447 0.000 1.012 141 L CA -0.457 54.038 54.840 -0.576 0.000 0.815 141 L CB 1.994 43.456 42.059 -0.996 0.000 1.295 141 L HN 0.781 nan 8.230 nan 0.000 0.438 142 A N 1.005 123.680 122.820 -0.242 0.000 2.469 142 A HA 0.825 5.146 4.320 0.001 0.000 0.299 142 A C -1.793 175.712 177.584 -0.133 0.000 1.098 142 A CA -0.552 51.307 52.037 -0.297 0.000 0.737 142 A CB 1.603 20.373 19.000 -0.383 0.000 1.312 142 A HN 0.760 nan 8.150 nan 0.000 0.414 143 W N -0.721 120.464 121.300 -0.191 0.000 2.962 143 W HA 0.828 5.489 4.660 0.001 0.000 0.341 143 W C -0.686 175.806 176.519 -0.045 0.000 1.155 143 W CA -0.772 56.499 57.345 -0.122 0.000 1.165 143 W CB 1.527 30.724 29.460 -0.438 0.000 1.435 143 W HN 1.220 nan 8.180 nan 0.000 0.546 144 A N 2.138 125.239 122.820 0.469 0.000 2.449 144 A HA 0.826 5.146 4.320 0.001 0.000 0.302 144 A C -2.436 175.369 177.584 0.368 0.000 1.048 144 A CA -0.665 51.552 52.037 0.300 0.000 0.708 144 A CB 2.201 21.337 19.000 0.228 0.000 1.274 144 A HN 0.692 nan 8.150 nan 0.000 0.410 145 F N 1.584 121.538 119.950 0.007 0.000 2.565 145 F HA 0.755 5.283 4.527 0.001 0.000 0.313 145 F C -0.168 175.241 175.800 -0.652 0.000 1.091 145 F CA -0.164 57.663 58.000 -0.287 0.000 0.915 145 F CB 2.169 41.044 39.000 -0.209 0.000 1.208 145 F HN 0.603 nan 8.300 nan 0.000 0.453 146 S N 3.113 117.754 115.700 -1.764 0.000 2.541 146 S HA 0.330 4.801 4.470 0.001 0.000 0.280 146 S C -0.439 173.354 174.600 -1.345 0.000 1.112 146 S CA -0.756 56.625 58.200 -1.365 0.000 0.925 146 S CB 1.008 63.406 63.200 -1.336 0.000 1.067 146 S HN 0.780 nan 8.310 nan 0.000 0.479 147 N N 2.631 120.943 118.700 -0.647 0.000 2.235 147 N HA 0.128 4.868 4.740 0.001 0.000 0.209 147 N C -0.575 174.837 175.510 -0.164 0.000 1.122 147 N CA -0.067 52.796 53.050 -0.312 0.000 0.845 147 N CB 0.236 38.742 38.487 0.031 0.000 1.004 147 N HN 0.237 nan 8.380 nan 0.000 0.499 148 V N 0.838 120.648 119.914 -0.174 0.000 2.417 148 V HA 0.682 4.802 4.120 0.001 0.000 0.291 148 V C 0.450 176.525 176.094 -0.032 0.000 1.024 148 V CA -1.467 60.796 62.300 -0.061 0.000 0.861 148 V CB 1.076 32.898 31.823 -0.001 0.000 0.985 148 V HN 0.383 nan 8.190 nan 0.000 0.436 149 A N 4.479 127.268 122.820 -0.052 0.000 2.520 149 A HA 0.456 4.776 4.320 0.001 0.000 0.235 149 A C 0.476 177.984 177.584 -0.126 0.000 1.065 149 A CA 0.144 52.118 52.037 -0.105 0.000 0.764 149 A CB 0.253 19.186 19.000 -0.112 0.000 1.002 149 A HN 1.453 nan 8.150 nan 0.000 0.502 150 V N 0.181 119.892 119.914 -0.338 0.000 3.376 150 V HA 0.136 4.257 4.120 0.001 0.000 0.303 150 V C 0.781 176.720 176.094 -0.258 0.000 1.100 150 V CA 0.348 62.403 62.300 -0.409 0.000 1.126 150 V CB 0.290 31.501 31.823 -1.019 0.000 1.085 150 V HN 0.832 nan 8.190 nan 0.000 0.480 151 D N 0.400 120.700 120.400 -0.167 0.000 2.178 151 D HA -0.001 4.640 4.640 0.001 0.000 0.202 151 D C 0.437 176.674 176.300 -0.106 0.000 0.974 151 D CA 1.990 55.926 54.000 -0.108 0.000 0.841 151 D CB 0.059 40.811 40.800 -0.080 0.000 0.953 151 D HN 0.882 nan 8.370 nan 0.000 0.478 152 D N -1.305 119.021 120.400 -0.123 0.000 2.330 152 D HA 0.169 4.810 4.640 0.001 0.000 0.249 152 D C -2.202 174.078 176.300 -0.034 0.000 1.306 152 D CA -1.930 52.032 54.000 -0.063 0.000 0.956 152 D CB 1.699 42.488 40.800 -0.018 0.000 1.261 152 D HN -0.233 nan 8.370 nan 0.000 0.544 153 P HA -0.113 nan 4.420 nan 0.000 0.219 153 P C 1.206 178.695 177.300 0.316 0.000 1.146 153 P CA 0.930 64.059 63.100 0.048 0.000 0.808 153 P CB 0.235 31.917 31.700 -0.031 0.000 0.779 154 S N -2.493 113.295 115.700 0.148 0.000 2.522 154 S HA -0.031 4.440 4.470 0.001 0.000 0.227 154 S C 0.787 175.458 174.600 0.119 0.000 0.986 154 S CA 0.135 58.402 58.200 0.113 0.000 0.929 154 S CB -0.729 62.501 63.200 0.049 0.000 0.769 154 S HN 0.011 nan 8.310 nan 0.000 0.529 155 D N 2.192 122.696 120.400 0.174 0.000 2.329 155 D HA 0.400 5.040 4.640 0.001 0.000 0.232 155 D C -2.046 174.393 176.300 0.232 0.000 1.088 155 D CA -2.574 51.513 54.000 0.145 0.000 0.835 155 D CB 1.834 42.696 40.800 0.103 0.000 1.078 155 D HN -0.067 nan 8.370 nan 0.000 0.495 156 P HA -0.094 nan 4.420 nan 0.000 0.219 156 P C 0.591 177.959 177.300 0.113 0.000 1.146 156 P CA 0.911 63.992 63.100 -0.031 0.000 0.808 156 P CB 0.332 31.975 31.700 -0.095 0.000 0.779 157 Q N -0.995 118.884 119.800 0.132 0.000 2.204 157 Q HA 0.153 4.494 4.340 0.001 0.000 0.209 157 Q C 0.393 176.472 176.000 0.131 0.000 0.861 157 Q CA -0.099 55.778 55.803 0.123 0.000 0.971 157 Q CB -0.259 28.512 28.738 0.056 0.000 1.095 157 Q HN 0.109 nan 8.270 nan 0.000 0.486 158 S N 1.717 117.552 115.700 0.224 0.000 2.561 158 S HA 0.008 4.479 4.470 0.001 0.000 0.294 158 S C 0.533 175.139 174.600 0.009 0.000 1.294 158 S CA 0.137 58.404 58.200 0.111 0.000 1.055 158 S CB 0.430 63.673 63.200 0.072 0.000 0.819 158 S HN 0.472 nan 8.310 nan 0.000 0.503 159 T N 2.345 116.828 114.554 -0.120 0.000 2.788 159 T HA 0.649 5.000 4.350 0.001 0.000 0.287 159 T C -0.251 174.294 174.700 -0.259 0.000 1.007 159 T CA -0.450 61.459 62.100 -0.318 0.000 1.005 159 T CB 0.370 69.096 68.868 -0.236 0.000 1.012 159 T HN 0.743 nan 8.240 nan 0.000 0.530 160 F N -2.378 117.423 119.950 -0.249 0.000 2.817 160 F HA 0.666 5.193 4.527 0.001 0.000 0.317 160 F C -0.479 175.242 175.800 -0.131 0.000 1.168 160 F CA -1.416 56.426 58.000 -0.264 0.000 0.911 160 F CB 0.559 39.238 39.000 -0.536 0.000 1.337 160 F HN 0.772 nan 8.300 nan 0.000 0.464 161 S N -1.002 114.873 115.700 0.292 0.000 2.672 161 S HA 0.372 4.842 4.470 0.001 0.000 0.276 161 S C -0.386 174.439 174.600 0.376 0.000 1.207 161 S CA -0.792 57.539 58.200 0.218 0.000 1.002 161 S CB 1.494 64.787 63.200 0.154 0.000 0.998 161 S HN 0.925 nan 8.310 nan 0.000 0.542 162 E N 1.033 121.338 120.200 0.176 0.000 2.568 162 E HA -0.097 4.254 4.350 0.001 0.000 0.262 162 E C -0.170 176.520 176.600 0.150 0.000 0.961 162 E CA -0.159 56.270 56.400 0.049 0.000 0.945 162 E CB 0.136 29.778 29.700 -0.097 0.000 0.924 162 E HN 0.811 nan 8.360 nan 0.000 0.467 163 H N 1.156 120.505 119.070 0.464 0.000 2.948 163 H HA -0.005 4.552 4.556 0.001 0.000 0.351 163 H C 1.098 176.502 175.328 0.126 0.000 1.079 163 H CA 0.440 56.584 56.048 0.160 0.000 1.407 163 H CB 0.352 30.206 29.762 0.153 0.000 1.373 163 H HN 0.539 nan 8.280 nan 0.000 0.605 164 T N -2.465 112.198 114.554 0.182 0.000 3.065 164 T HA 0.079 4.430 4.350 0.001 0.000 0.252 164 T C 0.151 175.017 174.700 0.277 0.000 1.099 164 T CA 0.534 62.762 62.100 0.214 0.000 1.063 164 T CB 0.119 69.087 68.868 0.167 0.000 0.948 164 T HN 0.644 nan 8.240 nan 0.000 0.506 165 D N 0.089 120.687 120.400 0.331 0.000 2.609 165 D HA 0.578 5.219 4.640 0.001 0.000 0.239 165 D C -1.622 174.769 176.300 0.151 0.000 1.229 165 D CA -1.044 53.096 54.000 0.233 0.000 0.808 165 D CB 2.032 43.067 40.800 0.391 0.000 1.448 165 D HN 0.211 nan 8.370 nan 0.000 0.433 166 F N -0.644 119.095 119.950 -0.351 0.000 2.686 166 F HA 0.911 5.439 4.527 0.001 0.000 0.311 166 F C -0.364 174.481 175.800 -1.590 0.000 1.128 166 F CA -0.695 56.684 58.000 -1.035 0.000 0.946 166 F CB 1.555 40.020 39.000 -0.891 0.000 1.336 166 F HN 0.441 nan 8.300 nan 0.000 0.457 167 G N 0.220 107.712 108.800 -2.181 0.000 2.608 167 G HA2 0.661 4.622 3.960 0.001 0.000 0.291 167 G HA3 0.661 4.622 3.960 0.001 0.000 0.291 167 G C -2.517 171.542 174.900 -1.401 0.000 1.425 167 G CA -0.982 43.167 45.100 -1.585 0.000 0.787 167 G HN 0.620 nan 8.290 nan 0.000 0.484 168 F N -0.500 119.349 119.950 -0.169 0.000 2.603 168 F HA 0.851 5.379 4.527 0.001 0.000 0.317 168 F C -0.361 175.597 175.800 0.263 0.000 1.066 168 F CA -0.891 57.098 58.000 -0.018 0.000 0.941 168 F CB 2.562 41.538 39.000 -0.040 0.000 1.291 168 F HN 0.595 nan 8.300 nan 0.000 0.472 169 F N -1.030 119.053 119.950 0.222 0.000 2.665 169 F HA 0.806 5.333 4.527 0.001 0.000 0.308 169 F C -0.487 175.361 175.800 0.081 0.000 1.112 169 F CA -1.683 56.413 58.000 0.159 0.000 0.972 169 F CB 0.733 39.839 39.000 0.175 0.000 1.295 169 F HN 0.673 nan 8.300 nan 0.000 0.440 170 G N 2.060 110.969 108.800 0.183 0.000 2.415 170 G HA2 0.532 4.492 3.960 0.001 0.000 0.269 170 G HA3 0.532 4.492 3.960 0.001 0.000 0.269 170 G C -1.403 173.528 174.900 0.052 0.000 1.209 170 G CA -0.679 44.441 45.100 0.034 0.000 0.835 170 G HN 1.074 nan 8.290 nan 0.000 0.534 171 I N 1.038 121.518 120.570 -0.151 0.000 2.607 171 I HA 0.289 4.460 4.170 0.001 0.000 0.290 171 I C -1.532 174.365 176.117 -0.367 0.000 1.129 171 I CA -0.981 60.181 61.300 -0.231 0.000 1.042 171 I CB 2.454 40.198 38.000 -0.427 0.000 1.242 171 I HN 0.372 nan 8.210 nan 0.000 0.421 172 D N 6.477 126.757 120.400 -0.200 0.000 2.468 172 D HA 0.128 4.768 4.640 0.001 0.000 0.218 172 D C 0.490 176.703 176.300 -0.145 0.000 1.155 172 D CA 0.105 54.022 54.000 -0.138 0.000 0.924 172 D CB 0.387 41.168 40.800 -0.032 0.000 1.029 172 D HN 0.437 nan 8.370 nan 0.000 0.515 173 Y N 1.404 121.638 120.300 -0.111 0.000 2.315 173 Y HA -0.228 4.323 4.550 0.001 0.000 0.288 173 Y C 2.672 178.504 175.900 -0.114 0.000 1.154 173 Y CA 1.330 59.275 58.100 -0.258 0.000 1.229 173 Y CB -0.488 37.741 38.460 -0.385 0.000 0.980 173 Y HN 0.441 nan 8.280 nan 0.000 0.540 174 S N -1.067 114.713 115.700 0.132 0.000 2.442 174 S HA -0.144 4.327 4.470 0.001 0.000 0.236 174 S C 1.601 176.320 174.600 0.198 0.000 1.007 174 S CA 1.392 59.689 58.200 0.161 0.000 0.965 174 S CB -0.953 62.288 63.200 0.069 0.000 0.773 174 S HN 0.510 nan 8.310 nan 0.000 0.504 175 T N -2.464 112.170 114.554 0.132 0.000 3.214 175 T HA 0.704 5.055 4.350 0.001 0.000 0.264 175 T C 0.758 175.540 174.700 0.137 0.000 1.012 175 T CA 0.037 62.216 62.100 0.130 0.000 0.901 175 T CB 0.586 69.503 68.868 0.082 0.000 1.070 175 T HN 0.439 nan 8.240 nan 0.000 0.561 176 A N 0.846 123.737 122.820 0.118 0.000 2.500 176 A HA 0.333 4.653 4.320 0.001 0.000 0.267 176 A C 0.353 177.996 177.584 0.098 0.000 1.290 176 A CA -0.549 51.560 52.037 0.121 0.000 0.928 176 A CB -0.276 18.819 19.000 0.157 0.000 1.066 176 A HN 0.659 nan 8.150 nan 0.000 0.516 177 H N -0.330 118.851 119.070 0.185 0.000 2.496 177 H HA 0.549 5.105 4.556 0.001 0.000 0.342 177 H C -0.560 174.834 175.328 0.109 0.000 1.170 177 H CA 0.050 56.201 56.048 0.172 0.000 1.274 177 H CB 1.734 31.542 29.762 0.078 0.000 1.538 177 H HN 0.237 nan 8.280 nan 0.000 0.542 178 S N -0.088 115.726 115.700 0.190 0.000 2.547 178 S HA 0.439 4.909 4.470 0.001 0.000 0.281 178 S C 0.646 175.239 174.600 -0.011 0.000 1.118 178 S CA -0.172 58.063 58.200 0.059 0.000 0.947 178 S CB 1.416 64.611 63.200 -0.009 0.000 1.053 178 S HN 0.744 nan 8.310 nan 0.000 0.482 179 A N 3.759 126.553 122.820 -0.044 0.000 2.121 179 A HA 0.049 4.369 4.320 0.001 0.000 0.218 179 A C 1.424 178.915 177.584 -0.155 0.000 1.154 179 A CA 0.930 52.926 52.037 -0.069 0.000 0.679 179 A CB -0.442 18.528 19.000 -0.051 0.000 0.795 179 A HN 0.788 nan 8.150 nan 0.000 0.458 180 N N -1.579 116.942 118.700 -0.298 0.000 2.322 180 N HA 0.014 4.754 4.740 0.001 0.000 0.194 180 N C 0.927 175.873 175.510 -0.941 0.000 1.126 180 N CA 0.084 52.810 53.050 -0.541 0.000 0.845 180 N CB -0.323 37.816 38.487 -0.582 0.000 0.976 180 N HN 0.646 nan 8.380 nan 0.000 0.475 181 Y N 2.055 121.901 120.300 -0.757 0.000 2.069 181 Y HA -0.345 4.206 4.550 0.001 0.000 0.278 181 Y C 2.583 178.230 175.900 -0.421 0.000 1.175 181 Y CA 2.077 59.804 58.100 -0.620 0.000 1.134 181 Y CB -0.003 38.315 38.460 -0.237 0.000 0.965 181 Y HN 0.035 nan 8.280 nan 0.000 0.498 182 Q N 0.711 120.444 119.800 -0.111 0.000 2.181 182 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 182 Q C 1.649 177.542 176.000 -0.177 0.000 0.980 182 Q CA 2.095 57.843 55.803 -0.091 0.000 0.862 182 Q CB -0.448 28.277 28.738 -0.022 0.000 0.905 182 Q HN 0.539 nan 8.270 nan 0.000 0.429 183 N N -0.921 117.628 118.700 -0.251 0.000 2.244 183 N HA -0.142 4.599 4.740 0.001 0.000 0.183 183 N C 1.224 176.666 175.510 -0.112 0.000 1.016 183 N CA 0.988 53.940 53.050 -0.164 0.000 0.866 183 N CB -0.318 38.083 38.487 -0.144 0.000 0.980 183 N HN 0.339 nan 8.380 nan 0.000 0.430 184 Y N 1.316 121.336 120.300 -0.468 0.000 2.274 184 Y HA 0.022 4.572 4.550 0.001 0.000 0.290 184 Y C 2.322 178.014 175.900 -0.347 0.000 1.145 184 Y CA 0.061 57.729 58.100 -0.719 0.000 1.203 184 Y CB -0.857 36.837 38.460 -1.276 0.000 0.984 184 Y HN 0.019 nan 8.280 nan 0.000 0.533 185 L N -0.680 120.435 121.223 -0.180 0.000 2.179 185 L HA -0.079 4.262 4.340 0.001 0.000 0.208 185 L C 1.057 177.914 176.870 -0.022 0.000 1.096 185 L CA 0.591 55.367 54.840 -0.108 0.000 0.779 185 L CB -0.275 41.714 42.059 -0.117 0.000 0.922 185 L HN 0.168 nan 8.230 nan 0.000 0.443 186 N N 0.000 118.690 118.700 -0.017 0.000 1.763 186 N HA 0.000 4.741 4.740 0.001 0.000 0.220 186 N CA 0.000 53.057 53.050 0.011 0.000 0.885 186 N CB 0.000 38.488 38.487 0.002 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667