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 1d7c_1_B 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 QNYLNGDSG 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 0.000 174.688 174.600 0.147 0.000 1.055 2 S CA 0.000 58.299 58.200 0.164 0.000 1.107 2 S CB 0.000 63.261 63.200 0.101 0.000 0.593 3 A N 2.396 125.342 122.820 0.209 0.000 2.406 3 A HA 0.794 5.114 4.320 0.000 0.000 0.243 3 A C 0.532 178.197 177.584 0.135 0.000 1.082 3 A CA 0.103 52.238 52.037 0.163 0.000 0.786 3 A CB 0.111 19.282 19.000 0.286 0.000 1.029 3 A HN 1.437 nan 8.150 nan 0.000 0.495 4 S N 0.592 116.387 115.700 0.159 0.000 2.651 4 S HA 0.588 5.058 4.470 0.000 0.000 0.279 4 S C -0.854 173.896 174.600 0.251 0.000 1.148 4 S CA -0.894 57.406 58.200 0.166 0.000 0.837 4 S CB 0.955 64.230 63.200 0.126 0.000 1.138 4 S HN 0.730 nan 8.310 nan 0.000 0.478 5 Q N 0.388 120.306 119.800 0.197 0.000 2.299 5 Q HA 0.665 5.005 4.340 0.000 0.000 0.246 5 Q C -0.901 175.259 176.000 0.267 0.000 0.935 5 Q CA -0.266 55.641 55.803 0.173 0.000 0.887 5 Q CB 0.707 29.506 28.738 0.102 0.000 1.223 5 Q HN 0.649 nan 8.270 nan 0.000 0.439 6 F N -2.533 117.483 119.950 0.110 0.000 2.713 6 F HA 0.595 5.122 4.527 0.000 0.000 0.311 6 F C -1.169 174.698 175.800 0.111 0.000 1.141 6 F CA -1.053 57.000 58.000 0.089 0.000 0.939 6 F CB 1.271 40.312 39.000 0.068 0.000 1.325 6 F HN 0.198 nan 8.300 nan 0.000 0.453 7 T N 1.343 116.067 114.554 0.284 0.000 2.797 7 T HA 0.195 4.545 4.350 0.000 0.000 0.279 7 T C -1.145 173.714 174.700 0.264 0.000 0.991 7 T CA -0.476 61.716 62.100 0.153 0.000 0.979 7 T CB 1.157 70.081 68.868 0.093 0.000 0.943 7 T HN 0.713 nan 8.240 nan 0.000 0.444 8 D N 4.609 125.143 120.400 0.223 0.000 2.412 8 D HA 0.028 4.668 4.640 0.000 0.000 0.257 8 D C -1.213 175.135 176.300 0.081 0.000 1.217 8 D CA -1.469 52.653 54.000 0.202 0.000 0.897 8 D CB 1.312 42.209 40.800 0.161 0.000 1.132 8 D HN 0.209 nan 8.370 nan 0.000 0.493 9 P HA -0.024 nan 4.420 nan 0.000 0.242 9 P C 0.677 177.968 177.300 -0.015 0.000 1.197 9 P CA 0.468 63.577 63.100 0.014 0.000 0.765 9 P CB 0.532 32.228 31.700 -0.007 0.000 0.936 10 T N -1.504 113.029 114.554 -0.035 0.000 3.056 10 T HA -0.004 4.347 4.350 0.000 0.000 0.243 10 T C 1.725 176.382 174.700 -0.070 0.000 0.995 10 T CA 1.423 63.489 62.100 -0.056 0.000 1.091 10 T CB -0.346 68.474 68.868 -0.079 0.000 0.990 10 T HN 0.237 nan 8.240 nan 0.000 0.464 11 T N -0.843 113.640 114.554 -0.118 0.000 3.037 11 T HA 0.393 4.743 4.350 0.000 0.000 0.251 11 T C 1.960 176.666 174.700 0.010 0.000 1.079 11 T CA 0.945 62.942 62.100 -0.171 0.000 1.067 11 T CB -0.104 68.396 68.868 -0.612 0.000 0.948 11 T HN 0.523 nan 8.240 nan 0.000 0.496 12 G N 1.230 110.047 108.800 0.028 0.000 2.162 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 12 G C -0.116 174.849 174.900 0.109 0.000 0.976 12 G CA -0.062 45.086 45.100 0.080 0.000 0.655 12 G HN 0.495 nan 8.290 nan 0.000 0.533 13 F N 1.287 121.028 119.950 -0.347 0.000 2.529 13 F HA 0.395 4.922 4.527 0.000 0.000 0.365 13 F C 1.212 176.585 175.800 -0.711 0.000 1.102 13 F CA -0.513 56.994 58.000 -0.822 0.000 1.271 13 F CB 0.580 38.800 39.000 -1.300 0.000 1.120 13 F HN 0.182 nan 8.300 nan 0.000 0.579 14 Q N 3.054 122.566 119.800 -0.479 0.000 2.303 14 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 14 Q C -1.198 174.465 176.000 -0.562 0.000 0.941 14 Q CA -0.227 55.367 55.803 -0.347 0.000 0.931 14 Q CB 1.180 29.863 28.738 -0.092 0.000 1.215 14 Q HN 0.412 nan 8.270 nan 0.000 0.437 15 F N -0.256 119.392 119.950 -0.503 0.000 2.639 15 F HA 0.522 5.050 4.527 0.001 0.000 0.339 15 F C 0.334 175.854 175.800 -0.467 0.000 1.071 15 F CA -0.847 56.827 58.000 -0.543 0.000 0.994 15 F CB 1.987 40.461 39.000 -0.878 0.000 1.341 15 F HN 0.174 nan 8.300 nan 0.000 0.498 16 T N 0.635 115.264 114.554 0.125 0.000 2.792 16 T HA 0.727 5.077 4.350 0.000 0.000 0.280 16 T C -0.051 174.921 174.700 0.453 0.000 0.990 16 T CA -0.497 61.754 62.100 0.251 0.000 0.960 16 T CB 1.250 70.289 68.868 0.285 0.000 0.939 16 T HN 1.006 nan 8.240 nan 0.000 0.439 17 G N 2.160 111.262 108.800 0.502 0.000 2.392 17 G HA2 0.542 4.502 3.960 0.000 0.000 0.260 17 G HA3 0.542 4.502 3.960 0.000 0.000 0.260 17 G C -1.873 173.082 174.900 0.091 0.000 1.226 17 G CA -0.365 44.995 45.100 0.433 0.000 0.913 17 G HN 0.961 nan 8.290 nan 0.000 0.483 18 I N -3.104 117.347 120.570 -0.198 0.000 3.191 18 I HA 0.861 5.031 4.170 0.000 0.000 0.313 18 I C -0.905 175.035 176.117 -0.294 0.000 1.193 18 I CA -1.040 60.071 61.300 -0.315 0.000 0.968 18 I CB 2.270 39.969 38.000 -0.502 0.000 1.262 18 I HN 0.426 nan 8.210 nan 0.000 0.456 19 T N 1.574 115.959 114.554 -0.281 0.000 2.791 19 T HA 0.264 4.614 4.350 0.000 0.000 0.288 19 T C -0.905 173.682 174.700 -0.190 0.000 0.999 19 T CA -0.095 61.845 62.100 -0.266 0.000 0.952 19 T CB 0.709 69.396 68.868 -0.302 0.000 0.938 19 T HN 0.774 nan 8.240 nan 0.000 0.444 20 D N 5.032 125.314 120.400 -0.196 0.000 2.382 20 D HA 0.109 4.749 4.640 0.000 0.000 0.259 20 D C -0.941 175.237 176.300 -0.202 0.000 1.224 20 D CA -1.815 52.071 54.000 -0.191 0.000 0.894 20 D CB 1.092 41.634 40.800 -0.431 0.000 1.127 20 D HN 0.137 nan 8.370 nan 0.000 0.487 21 P HA -0.109 nan 4.420 nan 0.000 0.229 21 P C 1.295 178.460 177.300 -0.225 0.000 1.160 21 P CA 0.250 63.253 63.100 -0.163 0.000 0.777 21 P CB 0.353 31.985 31.700 -0.112 0.000 0.814 22 V N 0.235 119.973 119.914 -0.295 0.000 2.323 22 V HA -0.170 3.950 4.120 0.000 0.000 0.244 22 V C 1.906 177.563 176.094 -0.729 0.000 1.041 22 V CA 2.039 64.034 62.300 -0.507 0.000 1.025 22 V CB -1.573 29.887 31.823 -0.604 0.000 0.656 22 V HN 0.217 nan 8.190 nan 0.000 0.451 23 H N -1.218 117.607 119.070 -0.407 0.000 2.652 23 H HA 0.217 4.773 4.556 0.000 0.000 0.274 23 H C 0.188 175.303 175.328 -0.354 0.000 1.021 23 H CA -0.051 55.682 56.048 -0.524 0.000 1.187 23 H CB 0.269 29.408 29.762 -1.038 0.000 1.505 23 H HN 0.260 nan 8.280 nan 0.000 0.530 24 D N 0.751 121.004 120.400 -0.245 0.000 2.772 24 D HA -0.145 4.495 4.640 0.000 0.000 0.233 24 D C -0.670 175.486 176.300 -0.240 0.000 1.143 24 D CA 0.447 54.322 54.000 -0.208 0.000 0.700 24 D CB -1.242 39.471 40.800 -0.144 0.000 1.076 24 D HN 0.168 nan 8.370 nan 0.000 0.430 25 V N 0.881 120.602 119.914 -0.322 0.000 2.432 25 V HA 0.243 4.363 4.120 0.000 0.000 0.275 25 V C 0.969 176.716 176.094 -0.579 0.000 1.043 25 V CA -0.110 61.902 62.300 -0.481 0.000 0.925 25 V CB 1.933 33.423 31.823 -0.555 0.000 0.985 25 V HN 0.015 nan 8.190 nan 0.000 0.466 26 T N 5.425 119.622 114.554 -0.595 0.000 2.799 26 T HA 0.553 4.903 4.350 0.000 0.000 0.286 26 T C -0.866 173.465 174.700 -0.615 0.000 0.973 26 T CA 0.052 61.838 62.100 -0.524 0.000 1.035 26 T CB 0.269 68.857 68.868 -0.468 0.000 0.932 26 T HN 0.449 nan 8.240 nan 0.000 0.469 27 Y N 1.080 121.251 120.300 -0.214 0.000 2.341 27 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 27 Y C 0.654 176.497 175.900 -0.095 0.000 0.965 27 Y CA -0.987 57.059 58.100 -0.091 0.000 1.108 27 Y CB 1.942 40.534 38.460 0.221 0.000 1.180 27 Y HN 0.797 nan 8.280 nan 0.000 0.458 28 G N 2.670 111.246 108.800 -0.373 0.000 2.591 28 G HA2 0.718 4.678 3.960 0.000 0.000 0.306 28 G HA3 0.718 4.678 3.960 0.000 0.000 0.306 28 G C -1.905 172.458 174.900 -0.894 0.000 1.334 28 G CA -0.674 44.179 45.100 -0.411 0.000 0.981 28 G HN 0.352 nan 8.290 nan 0.000 0.491 29 F N 0.574 120.642 119.950 0.197 0.000 2.556 29 F HA 0.709 5.237 4.527 0.001 0.000 0.314 29 F C -0.149 175.837 175.800 0.310 0.000 1.106 29 F CA -1.046 57.083 58.000 0.215 0.000 0.911 29 F CB 2.785 41.914 39.000 0.215 0.000 1.190 29 F HN 0.431 nan 8.300 nan 0.000 0.448 30 V N 3.849 123.951 119.914 0.314 0.000 2.888 30 V HA 0.655 4.776 4.120 0.000 0.000 0.309 30 V C -1.746 174.433 176.094 0.142 0.000 1.114 30 V CA -0.781 61.695 62.300 0.293 0.000 0.940 30 V CB 2.026 33.990 31.823 0.235 0.000 1.021 30 V HN 0.587 nan 8.190 nan 0.000 0.426 31 F N 5.555 125.601 119.950 0.160 0.000 2.556 31 F HA 0.768 5.296 4.527 0.000 0.000 0.327 31 F C -2.119 173.567 175.800 -0.191 0.000 1.059 31 F CA -2.394 55.581 58.000 -0.042 0.000 0.953 31 F CB 1.862 40.657 39.000 -0.342 0.000 1.227 31 F HN 0.329 nan 8.300 nan 0.000 0.478 32 P HA 0.159 nan 4.420 nan 0.000 0.272 32 P C -2.651 174.683 177.300 0.058 0.000 1.240 32 P CA -1.220 61.605 63.100 -0.459 0.000 0.791 32 P CB -0.207 31.166 31.700 -0.544 0.000 0.978 33 P HA 0.019 nan 4.420 nan 0.000 0.265 33 P C -0.132 177.129 177.300 -0.065 0.000 1.187 33 P CA 0.476 63.586 63.100 0.016 0.000 0.766 33 P CB 0.156 31.846 31.700 -0.017 0.000 0.820 34 L N 1.779 122.864 121.223 -0.231 0.000 2.490 34 L HA 0.215 4.556 4.340 0.000 0.000 0.274 34 L C 0.945 177.720 176.870 -0.159 0.000 1.201 34 L CA -0.054 54.587 54.840 -0.331 0.000 0.869 34 L CB 0.100 41.899 42.059 -0.433 0.000 1.123 34 L HN 0.407 nan 8.230 nan 0.000 0.484 35 A N 1.819 124.565 122.820 -0.124 0.000 2.293 35 A HA 0.577 4.898 4.320 0.000 0.000 0.302 35 A C 0.652 178.190 177.584 -0.077 0.000 1.119 35 A CA 0.094 52.083 52.037 -0.079 0.000 0.823 35 A CB 0.960 19.928 19.000 -0.054 0.000 1.097 35 A HN 0.851 nan 8.150 nan 0.000 0.491 36 T N -3.036 111.483 114.554 -0.058 0.000 2.964 36 T HA 0.091 4.441 4.350 0.000 0.000 0.250 36 T C 1.234 175.911 174.700 -0.038 0.000 0.982 36 T CA 0.968 63.038 62.100 -0.051 0.000 0.959 36 T CB 0.051 68.891 68.868 -0.047 0.000 1.141 36 T HN 0.359 nan 8.240 nan 0.000 0.494 37 S N 0.824 116.505 115.700 -0.032 0.000 2.575 37 S HA 0.544 5.014 4.470 0.000 0.000 0.215 37 S C 0.869 175.455 174.600 -0.023 0.000 0.966 37 S CA -0.063 58.122 58.200 -0.025 0.000 0.911 37 S CB 0.274 63.462 63.200 -0.021 0.000 0.780 37 S HN 0.869 nan 8.310 nan 0.000 0.514 38 G N 0.332 109.116 108.800 -0.026 0.000 2.680 38 G HA2 0.683 4.643 3.960 0.000 0.000 0.290 38 G HA3 0.683 4.643 3.960 0.000 0.000 0.290 38 G C -0.745 174.140 174.900 -0.026 0.000 1.355 38 G CA -0.566 44.521 45.100 -0.021 0.000 0.903 38 G HN 0.293 nan 8.290 nan 0.000 0.474 39 A N 0.262 123.070 122.820 -0.020 0.000 2.466 39 A HA 0.478 4.798 4.320 0.000 0.000 0.238 39 A C 0.585 178.156 177.584 -0.021 0.000 1.074 39 A CA -0.041 51.983 52.037 -0.021 0.000 0.774 39 A CB 0.144 19.136 19.000 -0.014 0.000 1.015 39 A HN 0.538 nan 8.150 nan 0.000 0.498 40 Q N 0.863 120.648 119.800 -0.025 0.000 2.421 40 Q HA 0.171 4.512 4.340 0.000 0.000 0.255 40 Q C 0.747 176.754 176.000 0.012 0.000 1.013 40 Q CA 0.103 55.897 55.803 -0.016 0.000 0.895 40 Q CB 0.617 29.342 28.738 -0.021 0.000 1.271 40 Q HN 0.802 nan 8.270 nan 0.000 0.460 41 S N 0.267 115.983 115.700 0.027 0.000 2.566 41 S HA 0.003 4.474 4.470 0.000 0.000 0.280 41 S C 0.847 175.498 174.600 0.086 0.000 1.343 41 S CA 0.410 58.637 58.200 0.045 0.000 1.036 41 S CB 0.285 63.497 63.200 0.021 0.000 0.866 41 S HN 0.667 nan 8.310 nan 0.000 0.526 42 T N 0.461 115.073 114.554 0.096 0.000 3.145 42 T HA 0.270 4.620 4.350 0.000 0.000 0.255 42 T C 0.257 175.072 174.700 0.192 0.000 1.039 42 T CA -0.240 61.942 62.100 0.137 0.000 0.928 42 T CB -0.434 68.504 68.868 0.116 0.000 1.029 42 T HN 0.787 nan 8.240 nan 0.000 0.554 43 E N 0.910 121.210 120.200 0.168 0.000 2.281 43 E HA 0.687 5.038 4.350 0.000 0.000 0.262 43 E C -0.758 175.967 176.600 0.207 0.000 0.933 43 E CA -1.325 55.160 56.400 0.140 0.000 0.809 43 E CB 1.490 31.259 29.700 0.113 0.000 1.242 43 E HN 0.368 nan 8.360 nan 0.000 0.418 44 F N -1.342 118.663 119.950 0.091 0.000 2.745 44 F HA 0.644 5.171 4.527 0.000 0.000 0.316 44 F C -1.612 174.235 175.800 0.077 0.000 1.155 44 F CA -1.382 56.581 58.000 -0.061 0.000 0.937 44 F CB 0.954 39.530 39.000 -0.708 0.000 1.361 44 F HN 0.333 nan 8.300 nan 0.000 0.472 45 I N 0.969 121.703 120.570 0.273 0.000 2.474 45 I HA 0.764 4.934 4.170 0.000 0.000 0.294 45 I C 0.101 176.140 176.117 -0.130 0.000 1.005 45 I CA -0.691 60.582 61.300 -0.045 0.000 1.113 45 I CB 1.868 39.842 38.000 -0.043 0.000 1.289 45 I HN 0.978 nan 8.210 nan 0.000 0.436 46 G N 3.943 112.170 108.800 -0.955 0.000 2.733 46 G HA2 0.781 4.741 3.960 0.000 0.000 0.288 46 G HA3 0.781 4.741 3.960 0.000 0.000 0.288 46 G C -1.753 172.358 174.900 -1.314 0.000 1.373 46 G CA -0.440 43.963 45.100 -1.162 0.000 0.895 46 G HN 0.647 nan 8.290 nan 0.000 0.479 47 E N -1.642 117.976 120.200 -0.969 0.000 2.366 47 E HA 0.603 4.954 4.350 0.000 0.000 0.278 47 E C -1.808 174.623 176.600 -0.281 0.000 0.923 47 E CA -0.950 55.096 56.400 -0.589 0.000 0.761 47 E CB 2.445 31.696 29.700 -0.748 0.000 1.231 47 E HN 0.332 nan 8.360 nan 0.000 0.443 48 V N 2.319 122.213 119.914 -0.033 0.000 2.409 48 V HA 0.359 4.479 4.120 0.000 0.000 0.291 48 V C -0.738 175.204 176.094 -0.254 0.000 1.020 48 V CA -0.778 61.444 62.300 -0.130 0.000 0.848 48 V CB 1.612 33.529 31.823 0.156 0.000 0.990 48 V HN 0.629 nan 8.190 nan 0.000 0.430 49 V N 4.354 124.023 119.914 -0.408 0.000 2.334 49 V HA 0.838 4.959 4.120 0.000 0.000 0.281 49 V C 0.268 176.091 176.094 -0.451 0.000 1.016 49 V CA -0.386 61.701 62.300 -0.355 0.000 0.832 49 V CB 1.282 32.934 31.823 -0.285 0.000 0.999 49 V HN 0.953 nan 8.190 nan 0.000 0.439 50 A N 7.016 129.482 122.820 -0.591 0.000 2.374 50 A HA 0.941 5.262 4.320 0.000 0.000 0.305 50 A C -2.988 174.301 177.584 -0.492 0.000 1.053 50 A CA -1.964 49.667 52.037 -0.677 0.000 0.726 50 A CB 1.852 20.106 19.000 -1.243 0.000 1.229 50 A HN 0.577 nan 8.150 nan 0.000 0.431 51 P HA 0.065 nan 4.420 nan 0.000 0.268 51 P C 1.188 178.366 177.300 -0.204 0.000 1.208 51 P CA -0.102 62.709 63.100 -0.482 0.000 0.777 51 P CB 0.310 31.820 31.700 -0.316 0.000 0.875 52 I N -0.203 120.301 120.570 -0.110 0.000 2.700 52 I HA -0.167 4.003 4.170 0.000 0.000 0.261 52 I C 1.649 177.845 176.117 0.132 0.000 1.219 52 I CA 1.477 62.857 61.300 0.134 0.000 1.463 52 I CB -0.974 37.081 38.000 0.091 0.000 1.092 52 I HN 0.169 nan 8.210 nan 0.000 0.452 53 A N 0.998 123.857 122.820 0.066 0.000 2.172 53 A HA 0.030 4.351 4.320 0.000 0.000 0.216 53 A C 1.468 179.125 177.584 0.121 0.000 1.154 53 A CA 0.620 52.714 52.037 0.094 0.000 0.701 53 A CB -0.606 18.453 19.000 0.099 0.000 0.789 53 A HN 0.502 nan 8.150 nan 0.000 0.465 54 S N 1.244 117.050 115.700 0.177 0.000 2.429 54 S HA 0.188 4.658 4.470 0.000 0.000 0.292 54 S C 0.799 175.488 174.600 0.149 0.000 1.183 54 S CA -0.434 57.813 58.200 0.078 0.000 1.088 54 S CB 0.885 64.201 63.200 0.193 0.000 1.018 54 S HN 0.319 nan 8.310 nan 0.000 0.511 55 K N 1.956 122.271 120.400 -0.141 0.000 2.243 55 K HA 0.088 4.408 4.320 0.000 0.000 0.201 55 K C 0.485 177.127 176.600 0.071 0.000 1.051 55 K CA 0.523 56.785 56.287 -0.042 0.000 0.970 55 K CB 0.262 32.690 32.500 -0.120 0.000 0.755 55 K HN 0.892 nan 8.250 nan 0.000 0.465 56 W N -0.331 120.890 121.300 -0.133 0.000 3.248 56 W HA 0.487 5.148 4.660 0.000 0.000 0.311 56 W C -1.611 174.938 176.519 0.050 0.000 1.258 56 W CA -0.905 56.426 57.345 -0.022 0.000 1.191 56 W CB 0.651 29.957 29.460 -0.258 0.000 1.389 56 W HN -0.400 nan 8.180 nan 0.000 0.561 57 I N 2.386 123.328 120.570 0.620 0.000 2.533 57 I HA 0.586 4.757 4.170 0.000 0.000 0.290 57 I C 0.279 176.810 176.117 0.690 0.000 1.056 57 I CA -0.556 61.076 61.300 0.554 0.000 1.057 57 I CB 1.465 39.774 38.000 0.516 0.000 1.240 57 I HN 0.666 nan 8.210 nan 0.000 0.423 58 G N 6.024 115.245 108.800 0.702 0.000 2.448 58 G HA2 0.805 4.765 3.960 0.000 0.000 0.324 58 G HA3 0.805 4.765 3.960 0.000 0.000 0.324 58 G C -1.065 174.148 174.900 0.523 0.000 1.203 58 G CA -0.449 45.000 45.100 0.582 0.000 0.954 58 G HN 0.429 nan 8.290 nan 0.000 0.480 59 I N 1.243 122.077 120.570 0.440 0.000 2.418 59 I HA 0.473 4.644 4.170 0.000 0.000 0.287 59 I C 0.309 176.563 176.117 0.229 0.000 1.008 59 I CA -0.867 60.679 61.300 0.410 0.000 1.104 59 I CB 2.235 40.586 38.000 0.587 0.000 1.264 59 I HN 0.535 nan 8.210 nan 0.000 0.438 60 A N 7.045 129.934 122.820 0.115 0.000 2.294 60 A HA 0.507 4.827 4.320 0.000 0.000 0.316 60 A C 0.763 178.347 177.584 0.001 0.000 1.359 60 A CA -0.412 51.619 52.037 -0.010 0.000 0.956 60 A CB 0.236 19.190 19.000 -0.076 0.000 1.155 60 A HN 0.897 nan 8.150 nan 0.000 0.544 61 L N 2.369 123.605 121.223 0.021 0.000 2.376 61 L HA -0.024 4.316 4.340 0.000 0.000 0.219 61 L C 2.081 179.089 176.870 0.230 0.000 1.133 61 L CA 1.267 56.197 54.840 0.149 0.000 0.816 61 L CB 0.112 42.358 42.059 0.311 0.000 0.933 61 L HN 0.803 nan 8.230 nan 0.000 0.449 62 G N -1.742 107.158 108.800 0.168 0.000 3.393 62 G HA2 0.341 4.302 3.960 0.000 0.000 0.255 62 G HA3 0.341 4.302 3.960 0.000 0.000 0.255 62 G C 1.127 176.075 174.900 0.080 0.000 1.097 62 G CA 0.379 45.624 45.100 0.242 0.000 0.780 62 G HN 0.376 nan 8.290 nan 0.000 0.540 63 G N -1.445 107.366 108.800 0.020 0.000 2.143 63 G HA2 0.228 4.189 3.960 0.000 0.000 0.249 63 G HA3 0.228 4.189 3.960 0.000 0.000 0.249 63 G C 0.263 175.223 174.900 0.101 0.000 0.981 63 G CA 0.411 45.535 45.100 0.040 0.000 0.665 63 G HN 1.631 nan 8.290 nan 0.000 0.528 64 A N -1.434 121.390 122.820 0.005 0.000 2.609 64 A HA 0.839 5.160 4.320 0.000 0.000 0.291 64 A C 0.697 178.202 177.584 -0.131 0.000 1.096 64 A CA 0.486 52.517 52.037 -0.011 0.000 0.684 64 A CB 0.763 19.748 19.000 -0.026 0.000 1.282 64 A HN 0.732 nan 8.150 nan 0.000 0.412 65 M N 0.447 119.952 119.600 -0.157 0.000 2.132 65 M HA -0.024 4.456 4.480 0.000 0.000 0.263 65 M C -0.067 176.031 176.300 -0.336 0.000 1.065 65 M CA 1.303 56.475 55.300 -0.213 0.000 1.122 65 M CB -0.113 32.391 32.600 -0.161 0.000 1.365 65 M HN 0.722 nan 8.290 nan 0.000 0.411 66 N N 1.450 119.915 118.700 -0.391 0.000 2.456 66 N HA 0.165 4.905 4.740 0.000 0.000 0.296 66 N C -0.635 174.610 175.510 -0.441 0.000 1.102 66 N CA -0.250 52.541 53.050 -0.431 0.000 0.924 66 N CB 0.967 39.203 38.487 -0.418 0.000 1.186 66 N HN 0.182 nan 8.380 nan 0.000 0.492 67 N N 1.159 119.504 118.700 -0.592 0.000 2.740 67 N HA -0.167 4.573 4.740 0.000 0.000 0.248 67 N C -1.221 173.816 175.510 -0.788 0.000 1.062 67 N CA 1.166 53.922 53.050 -0.490 0.000 0.704 67 N CB -1.040 37.479 38.487 0.053 0.000 0.968 67 N HN 0.776 nan 8.380 nan 0.000 0.547 68 D N -1.739 117.725 120.400 -1.560 0.000 2.609 68 D HA 0.271 4.911 4.640 0.000 0.000 0.239 68 D C -0.339 174.894 176.300 -1.780 0.000 1.229 68 D CA -0.797 52.294 54.000 -1.515 0.000 0.808 68 D CB 0.628 41.027 40.800 -0.668 0.000 1.448 68 D HN -0.037 nan 8.370 nan 0.000 0.433 69 L N 0.443 120.466 121.223 -1.999 0.000 2.462 69 L HA 0.321 4.661 4.340 0.000 0.000 0.272 69 L C -0.854 175.662 176.870 -0.591 0.000 1.166 69 L CA 0.261 54.404 54.840 -1.162 0.000 0.880 69 L CB -0.158 41.115 42.059 -1.310 0.000 1.142 69 L HN 0.373 nan 8.230 nan 0.000 0.473 70 L N 5.969 127.000 121.223 -0.321 0.000 2.334 70 L HA 0.560 4.900 4.340 0.000 0.000 0.273 70 L C -0.783 176.097 176.870 0.018 0.000 1.013 70 L CA -0.790 53.988 54.840 -0.104 0.000 0.816 70 L CB 1.582 43.607 42.059 -0.057 0.000 1.278 70 L HN 0.463 nan 8.230 nan 0.000 0.431 71 L N 3.015 124.314 121.223 0.127 0.000 2.333 71 L HA 0.683 5.023 4.340 0.000 0.000 0.280 71 L C -0.822 176.168 176.870 0.201 0.000 1.004 71 L CA -0.796 54.147 54.840 0.171 0.000 0.820 71 L CB 2.020 44.220 42.059 0.234 0.000 1.247 71 L HN 0.276 nan 8.230 nan 0.000 0.416 72 V N 2.037 122.008 119.914 0.095 0.000 2.656 72 V HA 0.909 5.029 4.120 0.000 0.000 0.307 72 V C -0.178 175.786 176.094 -0.217 0.000 1.051 72 V CA -0.434 61.906 62.300 0.066 0.000 0.893 72 V CB 1.784 33.655 31.823 0.081 0.000 0.999 72 V HN 0.915 nan 8.190 nan 0.000 0.426 73 A N 3.887 126.601 122.820 -0.176 0.000 2.594 73 A HA 1.016 5.336 4.320 0.000 0.000 0.295 73 A C -1.861 175.548 177.584 -0.293 0.000 1.071 73 A CA -0.626 51.010 52.037 -0.670 0.000 0.685 73 A CB 1.791 20.039 19.000 -1.253 0.000 1.285 73 A HN 1.474 nan 8.150 nan 0.000 0.405 74 W N -0.781 120.105 121.300 -0.690 0.000 3.074 74 W HA 0.757 5.418 4.660 0.001 0.000 0.332 74 W C -0.379 175.496 176.519 -1.073 0.000 1.253 74 W CA -0.589 56.240 57.345 -0.860 0.000 1.180 74 W CB 1.012 30.214 29.460 -0.429 0.000 1.445 74 W HN 1.225 nan 8.180 nan 0.000 0.573 75 A N 2.363 124.577 122.820 -1.010 0.000 2.328 75 A HA 0.514 4.835 4.320 0.000 0.000 0.284 75 A C -0.804 176.660 177.584 -0.200 0.000 1.160 75 A CA -0.490 51.126 52.037 -0.702 0.000 0.818 75 A CB 0.437 18.955 19.000 -0.802 0.000 1.087 75 A HN 0.626 nan 8.150 nan 0.000 0.504 76 N N 1.816 120.442 118.700 -0.124 0.000 2.623 76 N HA 0.496 5.236 4.740 0.000 0.000 0.256 76 N C 0.598 176.083 175.510 -0.042 0.000 1.045 76 N CA 1.012 54.055 53.050 -0.012 0.000 0.863 76 N CB 0.643 39.174 38.487 0.073 0.000 1.182 76 N HN 1.355 nan 8.380 nan 0.000 0.523 77 G N 3.696 112.473 108.800 -0.037 0.000 2.556 77 G HA2 -0.370 3.590 3.960 0.000 0.000 0.283 77 G HA3 -0.370 3.590 3.960 0.000 0.000 0.283 77 G C 0.316 175.200 174.900 -0.026 0.000 1.177 77 G CA 0.343 45.429 45.100 -0.023 0.000 0.978 77 G HN 0.808 nan 8.290 nan 0.000 0.554 78 N N 0.423 119.114 118.700 -0.016 0.000 2.295 78 N HA 0.334 5.075 4.740 0.000 0.000 0.221 78 N C 0.427 175.927 175.510 -0.017 0.000 1.129 78 N CA 0.134 53.181 53.050 -0.004 0.000 0.836 78 N CB 0.534 39.025 38.487 0.007 0.000 1.040 78 N HN 0.637 nan 8.380 nan 0.000 0.494 79 Q N 0.542 120.310 119.800 -0.052 0.000 2.397 79 Q HA 0.413 4.753 4.340 0.000 0.000 0.275 79 Q C -1.088 174.807 176.000 -0.176 0.000 1.090 79 Q CA -0.854 54.902 55.803 -0.079 0.000 0.809 79 Q CB 2.369 31.064 28.738 -0.071 0.000 1.362 79 Q HN 0.154 nan 8.270 nan 0.000 0.431 80 I N 2.498 122.948 120.570 -0.199 0.000 2.395 80 I HA 0.234 4.404 4.170 0.000 0.000 0.289 80 I C -0.297 175.517 176.117 -0.506 0.000 1.023 80 I CA -0.258 60.793 61.300 -0.414 0.000 1.350 80 I CB 0.945 38.717 38.000 -0.379 0.000 1.409 80 I HN 0.346 nan 8.210 nan 0.000 0.507 81 V N 6.454 125.887 119.914 -0.801 0.000 2.435 81 V HA 0.592 4.712 4.120 0.000 0.000 0.290 81 V C 0.171 175.524 176.094 -1.235 0.000 1.030 81 V CA -0.274 61.479 62.300 -0.911 0.000 0.881 81 V CB 1.734 32.988 31.823 -0.948 0.000 0.983 81 V HN 0.982 nan 8.190 nan 0.000 0.445 82 S N 3.103 118.297 115.700 -0.843 0.000 2.607 82 S HA 0.948 5.418 4.470 0.000 0.000 0.273 82 S C -0.723 173.631 174.600 -0.410 0.000 1.148 82 S CA -0.426 57.306 58.200 -0.781 0.000 0.833 82 S CB 2.352 65.092 63.200 -0.767 0.000 1.130 82 S HN 1.184 nan 8.310 nan 0.000 0.470 83 S N -0.146 115.397 115.700 -0.263 0.000 2.547 83 S HA 0.735 5.206 4.470 0.000 0.000 0.270 83 S C -0.726 173.882 174.600 0.013 0.000 1.150 83 S CA -0.605 57.547 58.200 -0.081 0.000 0.850 83 S CB 0.990 64.161 63.200 -0.048 0.000 1.118 83 S HN 1.512 nan 8.310 nan 0.000 0.461 84 T N 0.623 115.221 114.554 0.073 0.000 2.799 84 T HA 0.758 5.109 4.350 0.000 0.000 0.286 84 T C -0.231 174.561 174.700 0.154 0.000 0.973 84 T CA -0.821 61.340 62.100 0.101 0.000 1.035 84 T CB 0.513 69.464 68.868 0.138 0.000 0.932 84 T HN 0.760 nan 8.240 nan 0.000 0.469 85 R N 1.730 122.305 120.500 0.125 0.000 2.885 85 R HA 0.594 4.935 4.340 0.000 0.000 0.260 85 R C -1.505 174.926 176.300 0.219 0.000 1.107 85 R CA -1.009 55.199 56.100 0.180 0.000 0.978 85 R CB 2.091 32.470 30.300 0.132 0.000 1.227 85 R HN 0.740 nan 8.270 nan 0.000 0.473 86 W N -0.254 121.051 121.300 0.008 0.000 3.296 86 W HA 0.622 5.283 4.660 0.000 0.000 0.314 86 W C -2.073 174.430 176.519 -0.027 0.000 1.238 86 W CA -0.321 57.012 57.345 -0.021 0.000 1.193 86 W CB 2.340 31.839 29.460 0.065 0.000 1.383 86 W HN 0.696 nan 8.180 nan 0.000 0.545 87 A N 1.775 124.527 122.820 -0.113 0.000 2.449 87 A HA 0.596 4.916 4.320 0.000 0.000 0.302 87 A C 0.191 177.752 177.584 -0.038 0.000 1.048 87 A CA 0.108 52.127 52.037 -0.030 0.000 0.708 87 A CB 1.624 20.552 19.000 -0.121 0.000 1.274 87 A HN 0.634 nan 8.150 nan 0.000 0.410 88 T N -1.786 112.807 114.554 0.065 0.000 2.985 88 T HA 0.440 4.790 4.350 0.000 0.000 0.254 88 T C 0.799 175.470 174.700 -0.048 0.000 1.021 88 T CA 0.800 62.932 62.100 0.053 0.000 0.957 88 T CB 0.365 69.317 68.868 0.140 0.000 1.047 88 T HN 1.772 nan 8.240 nan 0.000 0.511 89 G N 0.235 108.988 108.800 -0.079 0.000 5.072 89 G HA2 0.385 4.345 3.960 0.000 0.000 0.208 89 G HA3 0.385 4.345 3.960 0.000 0.000 0.208 89 G C -0.420 174.495 174.900 0.024 0.000 0.804 89 G CA -0.769 44.294 45.100 -0.062 0.000 0.619 89 G HN 0.131 nan 8.290 nan 0.000 0.427 90 Y N -1.863 118.437 120.300 0.001 0.000 3.389 90 Y HA -0.263 4.287 4.550 0.000 0.000 0.213 90 Y C 0.916 176.814 175.900 -0.003 0.000 1.272 90 Y CA 0.858 58.959 58.100 0.002 0.000 1.444 90 Y CB -2.196 36.266 38.460 0.004 0.000 1.445 90 Y HN 0.906 nan 8.280 nan 0.000 0.583 91 V N -3.294 116.666 119.914 0.077 0.000 3.158 91 V HA 0.706 4.826 4.120 0.000 0.000 0.311 91 V C 0.425 176.507 176.094 -0.021 0.000 1.181 91 V CA -1.602 60.716 62.300 0.030 0.000 1.054 91 V CB 1.869 33.700 31.823 0.013 0.000 1.085 91 V HN 0.039 nan 8.190 nan 0.000 0.446 92 Q N 2.096 121.844 119.800 -0.087 0.000 3.113 92 Q HA 0.070 4.411 4.340 0.000 0.000 0.355 92 Q C -2.371 173.540 176.000 -0.148 0.000 1.078 92 Q CA 0.223 55.905 55.803 -0.202 0.000 1.197 92 Q CB -0.542 28.048 28.738 -0.248 0.000 0.954 92 Q HN 0.691 nan 8.270 nan 0.000 0.415 93 P HA 0.046 nan 4.420 nan 0.000 0.265 93 P C -0.947 176.331 177.300 -0.037 0.000 1.193 93 P CA 0.044 63.126 63.100 -0.031 0.000 0.765 93 P CB 0.923 32.639 31.700 0.027 0.000 0.823 94 T N -0.825 113.752 114.554 0.039 0.000 2.905 94 T HA 0.729 5.079 4.350 0.000 0.000 0.283 94 T C -0.143 174.619 174.700 0.102 0.000 1.031 94 T CA -1.129 60.993 62.100 0.038 0.000 1.002 94 T CB 0.905 69.785 68.868 0.020 0.000 1.200 94 T HN 0.311 nan 8.240 nan 0.000 0.560 95 A N 0.803 123.670 122.820 0.078 0.000 2.546 95 A HA 0.340 4.660 4.320 0.000 0.000 0.243 95 A C -0.161 177.511 177.584 0.147 0.000 1.063 95 A CA -0.274 51.825 52.037 0.104 0.000 0.757 95 A CB -0.883 18.149 19.000 0.054 0.000 0.991 95 A HN 0.795 nan 8.150 nan 0.000 0.503 96 Y N 2.797 123.135 120.300 0.064 0.000 2.597 96 Y HA 0.187 4.738 4.550 0.001 0.000 0.336 96 Y C 1.661 177.548 175.900 -0.021 0.000 1.216 96 Y CA 0.995 59.126 58.100 0.053 0.000 1.463 96 Y CB 0.720 39.239 38.460 0.098 0.000 1.303 96 Y HN 0.745 nan 8.280 nan 0.000 0.576 97 T N 1.459 115.645 114.554 -0.614 0.000 3.069 97 T HA 0.378 4.728 4.350 0.000 0.000 0.252 97 T C 0.809 175.073 174.700 -0.726 0.000 1.053 97 T CA 0.142 61.924 62.100 -0.531 0.000 0.964 97 T CB -0.360 68.278 68.868 -0.384 0.000 1.005 97 T HN 0.719 nan 8.240 nan 0.000 0.532 98 G N 0.747 108.627 108.800 -1.533 0.000 2.532 98 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 98 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 98 G C -0.785 173.884 174.900 -0.385 0.000 1.349 98 G CA -0.643 43.895 45.100 -0.937 0.000 1.038 98 G HN 0.234 nan 8.290 nan 0.000 0.518 99 T N 0.586 115.137 114.554 -0.005 0.000 2.738 99 T HA 0.602 4.952 4.350 0.000 0.000 0.298 99 T C -0.038 174.830 174.700 0.279 0.000 0.962 99 T CA 0.302 62.470 62.100 0.114 0.000 0.972 99 T CB 0.810 69.728 68.868 0.083 0.000 0.928 99 T HN 1.007 nan 8.240 nan 0.000 0.474 100 A N 3.070 126.056 122.820 0.276 0.000 2.555 100 A HA 0.673 4.993 4.320 0.000 0.000 0.297 100 A C -0.374 177.319 177.584 0.182 0.000 1.060 100 A CA -0.911 51.287 52.037 0.269 0.000 0.710 100 A CB 1.406 20.615 19.000 0.348 0.000 1.282 100 A HN 0.564 nan 8.150 nan 0.000 0.399 101 T N 2.813 117.448 114.554 0.134 0.000 2.815 101 T HA 0.520 4.870 4.350 0.000 0.000 0.289 101 T C -0.554 174.203 174.700 0.095 0.000 1.000 101 T CA -0.182 61.980 62.100 0.105 0.000 0.958 101 T CB 0.694 69.614 68.868 0.087 0.000 0.944 101 T HN 0.498 nan 8.240 nan 0.000 0.442 102 L N 3.631 124.917 121.223 0.106 0.000 2.257 102 L HA 0.456 4.796 4.340 0.000 0.000 0.290 102 L C -0.099 176.859 176.870 0.147 0.000 1.044 102 L CA -0.333 54.584 54.840 0.129 0.000 0.810 102 L CB 1.036 43.187 42.059 0.153 0.000 1.193 102 L HN 0.649 nan 8.230 nan 0.000 0.425 103 T N 1.244 115.889 114.554 0.152 0.000 2.809 103 T HA 0.229 4.580 4.350 0.000 0.000 0.284 103 T C -0.001 174.808 174.700 0.181 0.000 0.992 103 T CA -0.464 61.720 62.100 0.140 0.000 0.957 103 T CB 1.364 70.286 68.868 0.090 0.000 0.942 103 T HN 0.405 nan 8.240 nan 0.000 0.439 104 T N 4.945 119.637 114.554 0.229 0.000 2.799 104 T HA 0.281 4.631 4.350 0.000 0.000 0.296 104 T C 0.566 175.350 174.700 0.140 0.000 0.947 104 T CA -0.212 62.046 62.100 0.263 0.000 1.141 104 T CB -0.039 69.021 68.868 0.320 0.000 0.891 104 T HN 0.312 nan 8.240 nan 0.000 0.533 105 L N 5.779 127.054 121.223 0.087 0.000 2.439 105 L HA 0.294 4.634 4.340 0.000 0.000 0.259 105 L C -1.095 175.805 176.870 0.049 0.000 1.129 105 L CA -2.339 52.532 54.840 0.051 0.000 0.803 105 L CB 0.793 42.866 42.059 0.022 0.000 1.161 105 L HN 0.383 nan 8.230 nan 0.000 0.462 106 P HA -0.076 nan 4.420 nan 0.000 0.226 106 P C 0.655 177.952 177.300 -0.006 0.000 1.153 106 P CA 0.730 63.846 63.100 0.026 0.000 0.777 106 P CB 0.238 31.953 31.700 0.025 0.000 0.794 107 E N -0.907 119.261 120.200 -0.054 0.000 2.472 107 E HA -0.033 4.317 4.350 0.000 0.000 0.200 107 E C 0.384 176.942 176.600 -0.070 0.000 1.046 107 E CA 0.546 56.867 56.400 -0.133 0.000 0.871 107 E CB -1.205 28.292 29.700 -0.339 0.000 0.806 107 E HN 0.165 nan 8.360 nan 0.000 0.533 108 T N 1.675 116.235 114.554 0.010 0.000 2.908 108 T HA 0.159 4.509 4.350 0.000 0.000 0.301 108 T C 0.161 174.911 174.700 0.085 0.000 1.019 108 T CA 0.384 62.541 62.100 0.095 0.000 1.152 108 T CB 0.392 69.373 68.868 0.189 0.000 0.966 108 T HN 0.191 nan 8.240 nan 0.000 0.540 109 T N 1.350 115.966 114.554 0.103 0.000 2.906 109 T HA 0.766 5.117 4.350 0.000 0.000 0.295 109 T C -0.595 174.192 174.700 0.144 0.000 1.061 109 T CA -0.897 61.257 62.100 0.089 0.000 1.000 109 T CB 1.232 70.129 68.868 0.048 0.000 1.103 109 T HN 0.412 nan 8.240 nan 0.000 0.486 110 I N 2.990 123.635 120.570 0.124 0.000 2.499 110 I HA 0.494 4.664 4.170 0.000 0.000 0.288 110 I C -0.578 175.607 176.117 0.114 0.000 1.048 110 I CA -0.707 60.686 61.300 0.155 0.000 1.062 110 I CB 1.933 40.008 38.000 0.126 0.000 1.238 110 I HN 0.925 nan 8.210 nan 0.000 0.426 111 N N 2.144 120.923 118.700 0.131 0.000 3.379 111 N HA 0.315 5.055 4.740 0.000 0.000 0.350 111 N C 0.517 176.085 175.510 0.097 0.000 1.553 111 N CA -0.351 52.756 53.050 0.095 0.000 0.712 111 N CB 0.230 38.766 38.487 0.082 0.000 1.880 111 N HN 0.343 nan 8.380 nan 0.000 0.648 112 S N -2.247 113.498 115.700 0.075 0.000 2.453 112 S HA -0.074 4.396 4.470 0.000 0.000 0.231 112 S C 1.218 175.851 174.600 0.055 0.000 1.005 112 S CA 1.404 59.640 58.200 0.059 0.000 0.949 112 S CB -1.135 62.090 63.200 0.042 0.000 0.774 112 S HN 0.837 nan 8.310 nan 0.000 0.510 113 T N -2.490 112.115 114.554 0.085 0.000 2.969 113 T HA 0.359 4.709 4.350 0.000 0.000 0.250 113 T C 0.085 174.676 174.700 -0.181 0.000 1.021 113 T CA -0.148 61.956 62.100 0.007 0.000 1.003 113 T CB -0.106 68.833 68.868 0.119 0.000 1.040 113 T HN 0.484 nan 8.240 nan 0.000 0.492 114 H N -0.034 119.057 119.070 0.035 0.000 2.961 114 H HA 0.581 5.137 4.556 0.001 0.000 0.371 114 H C -1.275 174.127 175.328 0.123 0.000 1.190 114 H CA -1.418 54.634 56.048 0.007 0.000 1.138 114 H CB 1.138 30.859 29.762 -0.069 0.000 1.816 114 H HN 0.383 nan 8.280 nan 0.000 0.551 115 W N 1.445 122.815 121.300 0.116 0.000 2.587 115 W HA 0.596 5.257 4.660 0.000 0.000 0.324 115 W C -1.214 175.364 176.519 0.097 0.000 1.040 115 W CA -1.073 56.323 57.345 0.086 0.000 1.222 115 W CB 1.169 30.662 29.460 0.054 0.000 1.381 115 W HN 0.502 nan 8.180 nan 0.000 0.483 116 K N 3.734 124.302 120.400 0.280 0.000 2.449 116 K HA 0.227 4.548 4.320 0.000 0.000 0.257 116 K C -1.529 175.264 176.600 0.322 0.000 0.989 116 K CA -0.447 55.933 56.287 0.154 0.000 0.916 116 K CB 1.068 33.585 32.500 0.029 0.000 1.136 116 K HN 0.464 nan 8.250 nan 0.000 0.439 117 W N 6.161 127.571 121.300 0.184 0.000 2.308 117 W HA 0.352 5.012 4.660 0.001 0.000 0.311 117 W C -1.405 175.238 176.519 0.206 0.000 1.088 117 W CA -0.719 56.776 57.345 0.250 0.000 1.309 117 W CB 0.741 30.433 29.460 0.387 0.000 1.229 117 W HN 0.163 nan 8.180 nan 0.000 0.427 118 V N 9.397 129.315 119.914 0.006 0.000 2.398 118 V HA 0.529 4.649 4.120 0.000 0.000 0.286 118 V C -0.335 175.593 176.094 -0.277 0.000 1.026 118 V CA -0.662 61.511 62.300 -0.212 0.000 0.868 118 V CB 0.259 31.993 31.823 -0.149 0.000 0.982 118 V HN 0.305 nan 8.190 nan 0.000 0.443 119 F N 2.151 121.795 119.950 -0.511 0.000 2.626 119 F HA 0.783 5.310 4.527 0.001 0.000 0.311 119 F C -0.666 174.972 175.800 -0.270 0.000 1.088 119 F CA -1.372 56.338 58.000 -0.484 0.000 0.949 119 F CB 1.727 40.144 39.000 -0.971 0.000 1.322 119 F HN 0.397 nan 8.300 nan 0.000 0.461 120 R N 1.636 122.131 120.500 -0.009 0.000 2.407 120 R HA 0.674 5.014 4.340 0.000 0.000 0.303 120 R C -1.883 174.432 176.300 0.025 0.000 0.981 120 R CA -0.506 55.569 56.100 -0.041 0.000 0.905 120 R CB 1.465 31.761 30.300 -0.007 0.000 1.099 120 R HN 1.005 nan 8.270 nan 0.000 0.459 121 C N 5.138 124.339 119.300 -0.165 0.000 2.386 121 C HA 0.362 4.822 4.460 0.000 0.000 0.318 121 C C -0.630 174.251 174.990 -0.182 0.000 1.128 121 C CA -0.438 58.442 59.018 -0.230 0.000 1.438 121 C CB 0.819 28.206 27.740 -0.588 0.000 1.987 121 C HN 0.824 nan 8.230 nan 0.000 0.426 122 Q N 2.124 121.919 119.800 -0.008 0.000 2.241 122 Q HA 0.491 4.831 4.340 0.000 0.000 0.254 122 Q C 0.991 177.058 176.000 0.111 0.000 0.917 122 Q CA 0.435 56.272 55.803 0.057 0.000 0.919 122 Q CB 1.569 30.351 28.738 0.075 0.000 1.237 122 Q HN 1.076 nan 8.270 nan 0.000 0.434 123 G N 1.355 110.241 108.800 0.143 0.000 2.176 123 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 123 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 123 G C 0.398 175.471 174.900 0.288 0.000 1.024 123 G CA 0.181 45.401 45.100 0.200 0.000 0.755 123 G HN 0.728 nan 8.290 nan 0.000 0.507 124 C N 0.064 119.539 119.300 0.292 0.000 2.906 124 C HA 0.332 4.792 4.460 0.000 0.000 0.274 124 C C 2.548 177.934 174.990 0.659 0.000 1.257 124 C CA 1.228 60.521 59.018 0.458 0.000 1.695 124 C CB -0.713 27.223 27.740 0.327 0.000 1.958 124 C HN 0.840 nan 8.230 nan 0.000 0.619 125 T N -2.495 112.296 114.554 0.394 0.000 3.044 125 T HA 0.158 4.508 4.350 0.000 0.000 0.250 125 T C 0.178 174.717 174.700 -0.269 0.000 1.081 125 T CA 0.430 62.616 62.100 0.143 0.000 1.040 125 T CB 0.131 69.076 68.868 0.128 0.000 0.962 125 T HN 0.550 nan 8.240 nan 0.000 0.506 126 E N 0.606 120.710 120.200 -0.161 0.000 2.246 126 E HA 0.427 4.778 4.350 0.000 0.000 0.266 126 E C -1.215 175.398 176.600 0.021 0.000 0.880 126 E CA -0.991 55.249 56.400 -0.267 0.000 0.762 126 E CB 1.487 31.142 29.700 -0.074 0.000 1.180 126 E HN 0.300 nan 8.360 nan 0.000 0.416 127 W N 1.768 123.189 121.300 0.202 0.000 2.736 127 W HA 0.198 4.858 4.660 0.000 0.000 0.355 127 W C 1.117 177.766 176.519 0.216 0.000 1.102 127 W CA -1.041 56.483 57.345 0.299 0.000 1.164 127 W CB 0.201 29.919 29.460 0.430 0.000 1.422 127 W HN 0.524 nan 8.180 nan 0.000 0.572 128 N N 0.927 119.891 118.700 0.441 0.000 2.449 128 N HA -0.157 4.584 4.740 0.000 0.000 0.191 128 N C 0.219 175.764 175.510 0.059 0.000 1.161 128 N CA 0.407 53.540 53.050 0.139 0.000 0.863 128 N CB -0.701 37.759 38.487 -0.045 0.000 0.980 128 N HN 0.446 nan 8.380 nan 0.000 0.458 129 N N -0.691 118.100 118.700 0.152 0.000 2.236 129 N HA 0.126 4.866 4.740 0.000 0.000 0.196 129 N C 1.079 176.685 175.510 0.159 0.000 1.114 129 N CA 0.506 53.633 53.050 0.127 0.000 0.859 129 N CB -0.051 38.563 38.487 0.211 0.000 0.982 129 N HN 0.258 nan 8.380 nan 0.000 0.493 130 G N -1.079 107.815 108.800 0.157 0.000 2.195 130 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 130 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 130 G C 0.416 175.368 174.900 0.087 0.000 0.984 130 G CA 0.115 45.274 45.100 0.099 0.000 0.633 130 G HN 0.781 nan 8.290 nan 0.000 0.525 131 G N -0.795 108.118 108.800 0.189 0.000 2.510 131 G HA2 0.883 4.843 3.960 0.000 0.000 0.280 131 G HA3 0.883 4.843 3.960 0.000 0.000 0.280 131 G C 0.537 175.206 174.900 -0.384 0.000 1.386 131 G CA 0.612 45.754 45.100 0.070 0.000 1.047 131 G HN 1.789 nan 8.290 nan 0.000 0.527 132 G N -1.623 106.601 108.800 -0.960 0.000 2.343 132 G HA2 0.452 4.413 3.960 0.000 0.000 0.289 132 G HA3 0.452 4.413 3.960 0.000 0.000 0.289 132 G C -0.984 173.341 174.900 -0.958 0.000 1.295 132 G CA -0.266 43.838 45.100 -1.660 0.000 0.869 132 G HN 1.299 nan 8.290 nan 0.000 0.522 133 I N -2.096 118.084 120.570 -0.650 0.000 2.750 133 I HA 0.783 4.954 4.170 0.000 0.000 0.308 133 I C -1.405 174.506 176.117 -0.344 0.000 1.016 133 I CA -0.888 60.184 61.300 -0.380 0.000 1.098 133 I CB 2.395 40.176 38.000 -0.365 0.000 1.279 133 I HN 0.362 nan 8.210 nan 0.000 0.454 134 D N 4.130 124.365 120.400 -0.276 0.000 2.443 134 D HA 0.218 4.859 4.640 0.000 0.000 0.221 134 D C 0.860 176.994 176.300 -0.277 0.000 1.097 134 D CA -0.610 53.262 54.000 -0.214 0.000 0.865 134 D CB 1.657 42.392 40.800 -0.108 0.000 1.034 134 D HN 0.523 nan 8.370 nan 0.000 0.511 135 V N 2.073 121.785 119.914 -0.336 0.000 3.510 135 V HA 0.018 4.138 4.120 0.000 0.000 0.270 135 V C 1.377 177.456 176.094 -0.026 0.000 1.201 135 V CA 1.448 63.510 62.300 -0.397 0.000 1.166 135 V CB -1.124 30.471 31.823 -0.380 0.000 0.825 135 V HN 0.628 nan 8.190 nan 0.000 0.484 136 T N -2.362 112.171 114.554 -0.035 0.000 3.069 136 T HA 0.339 4.689 4.350 0.000 0.000 0.252 136 T C 0.813 175.527 174.700 0.023 0.000 1.053 136 T CA 0.496 62.591 62.100 -0.008 0.000 0.964 136 T CB -0.008 68.826 68.868 -0.057 0.000 1.005 136 T HN 0.803 nan 8.240 nan 0.000 0.532 137 S N 0.346 116.077 115.700 0.052 0.000 3.081 137 S HA 0.716 5.186 4.470 0.000 0.000 0.316 137 S C -1.335 173.327 174.600 0.103 0.000 1.089 137 S CA -1.008 57.227 58.200 0.057 0.000 0.897 137 S CB 1.012 64.228 63.200 0.025 0.000 1.358 137 S HN 0.175 nan 8.310 nan 0.000 0.678 138 Q N -0.191 119.640 119.800 0.052 0.000 2.230 138 Q HA 0.801 5.141 4.340 0.000 0.000 0.253 138 Q C 0.137 176.149 176.000 0.020 0.000 0.919 138 Q CA 0.120 55.922 55.803 -0.001 0.000 0.908 138 Q CB 1.555 30.282 28.738 -0.018 0.000 1.245 138 Q HN 1.006 nan 8.270 nan 0.000 0.437 139 G N -0.331 108.425 108.800 -0.073 0.000 2.749 139 G HA2 0.671 4.631 3.960 0.000 0.000 0.300 139 G HA3 0.671 4.631 3.960 0.000 0.000 0.300 139 G C -1.571 173.260 174.900 -0.115 0.000 1.352 139 G CA -0.610 44.488 45.100 -0.003 0.000 0.789 139 G HN 0.400 nan 8.290 nan 0.000 0.509 140 V N 0.447 120.315 119.914 -0.076 0.000 2.588 140 V HA 0.581 4.702 4.120 0.000 0.000 0.304 140 V C -0.250 175.733 176.094 -0.185 0.000 1.042 140 V CA -0.521 61.698 62.300 -0.135 0.000 0.877 140 V CB 1.383 33.165 31.823 -0.068 0.000 0.996 140 V HN 0.589 nan 8.190 nan 0.000 0.425 141 L N 3.309 124.259 121.223 -0.456 0.000 2.334 141 L HA 0.972 5.313 4.340 0.000 0.000 0.270 141 L C 0.199 176.795 176.870 -0.457 0.000 1.018 141 L CA -0.449 54.063 54.840 -0.547 0.000 0.811 141 L CB 1.980 43.438 42.059 -1.002 0.000 1.271 141 L HN 0.799 nan 8.230 nan 0.000 0.443 142 A N 1.164 123.826 122.820 -0.263 0.000 2.515 142 A HA 0.805 5.125 4.320 0.000 0.000 0.296 142 A C -1.781 175.722 177.584 -0.134 0.000 1.094 142 A CA -0.564 51.293 52.037 -0.300 0.000 0.718 142 A CB 1.601 20.398 19.000 -0.338 0.000 1.307 142 A HN 0.755 nan 8.150 nan 0.000 0.408 143 W N -0.603 120.578 121.300 -0.198 0.000 2.962 143 W HA 0.829 5.490 4.660 0.001 0.000 0.341 143 W C -0.646 175.853 176.519 -0.033 0.000 1.155 143 W CA -0.789 56.494 57.345 -0.104 0.000 1.165 143 W CB 1.539 30.775 29.460 -0.372 0.000 1.435 143 W HN 1.192 nan 8.180 nan 0.000 0.546 144 A N 2.240 125.343 122.820 0.471 0.000 2.414 144 A HA 0.816 5.136 4.320 0.000 0.000 0.306 144 A C -2.361 175.451 177.584 0.379 0.000 1.054 144 A CA -0.669 51.549 52.037 0.301 0.000 0.724 144 A CB 2.117 21.251 19.000 0.224 0.000 1.267 144 A HN 0.685 nan 8.150 nan 0.000 0.418 145 F N 1.697 121.667 119.950 0.033 0.000 2.551 145 F HA 0.773 5.301 4.527 0.000 0.000 0.316 145 F C -0.143 175.278 175.800 -0.632 0.000 1.089 145 F CA -0.194 57.645 58.000 -0.268 0.000 0.915 145 F CB 2.140 40.992 39.000 -0.246 0.000 1.186 145 F HN 0.610 nan 8.300 nan 0.000 0.456 146 S N 2.910 117.582 115.700 -1.714 0.000 2.546 146 S HA 0.337 4.807 4.470 0.000 0.000 0.274 146 S C -0.685 173.097 174.600 -1.364 0.000 1.121 146 S CA -0.764 56.612 58.200 -1.374 0.000 0.887 146 S CB 1.066 63.473 63.200 -1.322 0.000 1.094 146 S HN 0.792 nan 8.310 nan 0.000 0.474 147 N N 2.502 120.800 118.700 -0.670 0.000 2.273 147 N HA 0.156 4.897 4.740 0.000 0.000 0.231 147 N C -0.754 174.653 175.510 -0.170 0.000 1.134 147 N CA -0.125 52.724 53.050 -0.335 0.000 0.856 147 N CB 0.332 38.830 38.487 0.017 0.000 1.068 147 N HN 0.226 nan 8.380 nan 0.000 0.510 148 V N 0.788 120.593 119.914 -0.182 0.000 2.448 148 V HA 0.680 4.800 4.120 0.000 0.000 0.295 148 V C 0.489 176.563 176.094 -0.034 0.000 1.025 148 V CA -1.428 60.834 62.300 -0.064 0.000 0.859 148 V CB 1.048 32.869 31.823 -0.004 0.000 0.988 148 V HN 0.414 nan 8.190 nan 0.000 0.431 149 A N 4.551 127.340 122.820 -0.052 0.000 2.555 149 A HA 0.409 4.729 4.320 0.000 0.000 0.233 149 A C 0.518 178.033 177.584 -0.115 0.000 1.060 149 A CA 0.238 52.215 52.037 -0.100 0.000 0.759 149 A CB 0.183 19.117 19.000 -0.110 0.000 0.995 149 A HN 1.506 nan 8.150 nan 0.000 0.506 150 V N 0.224 119.948 119.914 -0.318 0.000 3.237 150 V HA 0.117 4.238 4.120 0.000 0.000 0.305 150 V C 0.816 176.756 176.094 -0.257 0.000 1.096 150 V CA 0.380 62.434 62.300 -0.409 0.000 1.130 150 V CB 0.247 31.436 31.823 -1.056 0.000 1.048 150 V HN 0.839 nan 8.190 nan 0.000 0.484 151 D N 0.793 121.092 120.400 -0.168 0.000 2.144 151 D HA -0.032 4.609 4.640 0.000 0.000 0.199 151 D C 0.567 176.799 176.300 -0.113 0.000 0.984 151 D CA 2.274 56.208 54.000 -0.110 0.000 0.834 151 D CB 0.009 40.758 40.800 -0.085 0.000 0.955 151 D HN 0.928 nan 8.370 nan 0.000 0.465 152 D N -1.426 118.894 120.400 -0.135 0.000 2.364 152 D HA 0.173 4.813 4.640 0.000 0.000 0.251 152 D C -2.253 174.009 176.300 -0.064 0.000 1.282 152 D CA -1.870 52.083 54.000 -0.078 0.000 0.927 152 D CB 1.610 42.390 40.800 -0.033 0.000 1.267 152 D HN -0.226 nan 8.370 nan 0.000 0.531 153 P HA -0.092 nan 4.420 nan 0.000 0.222 153 P C 1.118 178.573 177.300 0.257 0.000 1.147 153 P CA 0.846 63.941 63.100 -0.008 0.000 0.790 153 P CB 0.228 31.887 31.700 -0.069 0.000 0.780 154 S N -2.621 113.153 115.700 0.123 0.000 2.562 154 S HA -0.007 4.463 4.470 0.000 0.000 0.221 154 S C 0.790 175.458 174.600 0.114 0.000 0.975 154 S CA 0.068 58.332 58.200 0.106 0.000 0.918 154 S CB -0.666 62.561 63.200 0.045 0.000 0.772 154 S HN 0.010 nan 8.310 nan 0.000 0.531 155 D N 2.373 122.867 120.400 0.157 0.000 2.317 155 D HA 0.386 5.026 4.640 0.000 0.000 0.234 155 D C -2.016 174.426 176.300 0.237 0.000 1.112 155 D CA -2.547 51.535 54.000 0.138 0.000 0.840 155 D CB 1.798 42.654 40.800 0.094 0.000 1.078 155 D HN -0.068 nan 8.370 nan 0.000 0.486 156 P HA -0.105 nan 4.420 nan 0.000 0.219 156 P C 0.604 177.988 177.300 0.141 0.000 1.146 156 P CA 0.951 64.051 63.100 0.000 0.000 0.808 156 P CB 0.319 31.966 31.700 -0.088 0.000 0.779 157 Q N -0.833 119.051 119.800 0.140 0.000 2.222 157 Q HA 0.142 4.482 4.340 0.000 0.000 0.206 157 Q C 0.467 176.541 176.000 0.125 0.000 0.877 157 Q CA -0.038 55.839 55.803 0.124 0.000 0.958 157 Q CB -0.283 28.488 28.738 0.054 0.000 1.075 157 Q HN 0.131 nan 8.270 nan 0.000 0.483 158 S N 1.654 117.480 115.700 0.211 0.000 2.558 158 S HA 0.050 4.520 4.470 0.000 0.000 0.287 158 S C 0.556 175.147 174.600 -0.015 0.000 1.321 158 S CA -0.023 58.227 58.200 0.082 0.000 1.048 158 S CB 0.507 63.723 63.200 0.027 0.000 0.844 158 S HN 0.455 nan 8.310 nan 0.000 0.512 159 T N 2.028 116.496 114.554 -0.144 0.000 2.788 159 T HA 0.652 5.002 4.350 0.000 0.000 0.287 159 T C -0.245 174.278 174.700 -0.296 0.000 1.007 159 T CA -0.432 61.455 62.100 -0.354 0.000 1.005 159 T CB 0.279 68.994 68.868 -0.256 0.000 1.012 159 T HN 0.802 nan 8.240 nan 0.000 0.530 160 F N -2.542 117.266 119.950 -0.236 0.000 2.858 160 F HA 0.645 5.173 4.527 0.001 0.000 0.319 160 F C -0.457 175.285 175.800 -0.097 0.000 1.166 160 F CA -1.386 56.472 58.000 -0.236 0.000 0.899 160 F CB 0.566 39.278 39.000 -0.480 0.000 1.332 160 F HN 0.791 nan 8.300 nan 0.000 0.461 161 S N -1.034 114.851 115.700 0.308 0.000 2.672 161 S HA 0.409 4.879 4.470 0.000 0.000 0.276 161 S C -0.415 174.425 174.600 0.399 0.000 1.207 161 S CA -0.783 57.552 58.200 0.224 0.000 1.002 161 S CB 1.617 64.905 63.200 0.147 0.000 0.998 161 S HN 0.944 nan 8.310 nan 0.000 0.542 162 E N 0.821 121.142 120.200 0.201 0.000 2.467 162 E HA -0.050 4.300 4.350 0.000 0.000 0.264 162 E C -0.149 176.535 176.600 0.139 0.000 1.020 162 E CA -0.290 56.158 56.400 0.080 0.000 0.945 162 E CB 0.159 29.787 29.700 -0.121 0.000 0.942 162 E HN 0.822 nan 8.360 nan 0.000 0.449 163 H N 0.896 120.243 119.070 0.462 0.000 2.929 163 H HA 0.001 4.557 4.556 0.001 0.000 0.358 163 H C 1.043 176.446 175.328 0.125 0.000 1.111 163 H CA 0.436 56.556 56.048 0.121 0.000 1.409 163 H CB 0.366 30.205 29.762 0.128 0.000 1.373 163 H HN 0.552 nan 8.280 nan 0.000 0.610 164 T N -2.681 111.979 114.554 0.176 0.000 3.065 164 T HA 0.087 4.437 4.350 0.000 0.000 0.252 164 T C 0.159 175.017 174.700 0.262 0.000 1.099 164 T CA 0.508 62.728 62.100 0.202 0.000 1.063 164 T CB 0.151 69.118 68.868 0.165 0.000 0.948 164 T HN 0.648 nan 8.240 nan 0.000 0.506 165 D N 0.141 120.733 120.400 0.320 0.000 2.609 165 D HA 0.583 5.223 4.640 0.000 0.000 0.239 165 D C -1.591 174.798 176.300 0.149 0.000 1.229 165 D CA -1.061 53.065 54.000 0.210 0.000 0.808 165 D CB 2.080 43.089 40.800 0.349 0.000 1.448 165 D HN 0.201 nan 8.370 nan 0.000 0.433 166 F N -0.599 119.168 119.950 -0.305 0.000 2.686 166 F HA 0.922 5.449 4.527 0.000 0.000 0.311 166 F C -0.367 174.505 175.800 -1.548 0.000 1.128 166 F CA -0.672 56.756 58.000 -0.954 0.000 0.946 166 F CB 1.520 40.033 39.000 -0.813 0.000 1.336 166 F HN 0.451 nan 8.300 nan 0.000 0.457 167 G N 0.123 107.649 108.800 -2.125 0.000 2.559 167 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 167 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 167 G C -2.499 171.545 174.900 -1.427 0.000 1.424 167 G CA -0.981 43.166 45.100 -1.587 0.000 0.786 167 G HN 0.627 nan 8.290 nan 0.000 0.485 168 F N -0.558 119.272 119.950 -0.200 0.000 2.593 168 F HA 0.857 5.385 4.527 0.000 0.000 0.320 168 F C -0.339 175.585 175.800 0.206 0.000 1.060 168 F CA -0.918 57.038 58.000 -0.072 0.000 0.940 168 F CB 2.505 41.464 39.000 -0.068 0.000 1.268 168 F HN 0.576 nan 8.300 nan 0.000 0.475 169 F N -1.085 118.998 119.950 0.222 0.000 2.650 169 F HA 0.782 5.309 4.527 0.001 0.000 0.310 169 F C -0.420 175.428 175.800 0.079 0.000 1.112 169 F CA -1.664 56.431 58.000 0.158 0.000 0.986 169 F CB 0.680 39.784 39.000 0.174 0.000 1.285 169 F HN 0.678 nan 8.300 nan 0.000 0.440 170 G N 2.371 111.287 108.800 0.193 0.000 2.432 170 G HA2 0.493 4.453 3.960 0.000 0.000 0.257 170 G HA3 0.493 4.453 3.960 0.000 0.000 0.257 170 G C -1.299 173.646 174.900 0.074 0.000 1.238 170 G CA -0.587 44.545 45.100 0.053 0.000 0.838 170 G HN 1.051 nan 8.290 nan 0.000 0.547 171 I N 1.176 121.671 120.570 -0.124 0.000 2.569 171 I HA 0.294 4.464 4.170 0.000 0.000 0.290 171 I C -1.458 174.452 176.117 -0.345 0.000 1.088 171 I CA -1.009 60.169 61.300 -0.204 0.000 1.047 171 I CB 2.413 40.192 38.000 -0.368 0.000 1.237 171 I HN 0.365 nan 8.210 nan 0.000 0.421 172 D N 6.423 126.717 120.400 -0.177 0.000 2.468 172 D HA 0.127 4.767 4.640 0.000 0.000 0.218 172 D C 0.425 176.658 176.300 -0.112 0.000 1.155 172 D CA 0.122 54.052 54.000 -0.118 0.000 0.924 172 D CB 0.394 41.181 40.800 -0.022 0.000 1.029 172 D HN 0.432 nan 8.370 nan 0.000 0.515 173 Y N 1.371 121.617 120.300 -0.089 0.000 2.333 173 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 173 Y C 2.659 178.492 175.900 -0.111 0.000 1.144 173 Y CA 1.257 59.216 58.100 -0.236 0.000 1.228 173 Y CB -0.425 37.810 38.460 -0.375 0.000 0.985 173 Y HN 0.441 nan 8.280 nan 0.000 0.542 174 S N -1.101 114.685 115.700 0.142 0.000 2.442 174 S HA -0.156 4.314 4.470 0.000 0.000 0.236 174 S C 1.767 176.487 174.600 0.200 0.000 1.007 174 S CA 1.401 59.702 58.200 0.169 0.000 0.965 174 S CB -0.989 62.254 63.200 0.071 0.000 0.773 174 S HN 0.546 nan 8.310 nan 0.000 0.504 175 T N -2.534 112.100 114.554 0.133 0.000 3.086 175 T HA 0.583 4.933 4.350 0.000 0.000 0.250 175 T C 1.221 176.004 174.700 0.138 0.000 1.074 175 T CA 0.215 62.389 62.100 0.123 0.000 0.988 175 T CB 0.205 69.121 68.868 0.081 0.000 0.988 175 T HN 0.465 nan 8.240 nan 0.000 0.530 176 A N 0.869 123.756 122.820 0.112 0.000 2.423 176 A HA 0.293 4.613 4.320 0.000 0.000 0.246 176 A C 0.413 178.050 177.584 0.089 0.000 1.278 176 A CA -0.525 51.587 52.037 0.126 0.000 0.903 176 A CB -0.415 18.714 19.000 0.215 0.000 0.997 176 A HN 0.635 nan 8.150 nan 0.000 0.510 177 H N -0.080 119.096 119.070 0.177 0.000 2.482 177 H HA 0.502 5.058 4.556 0.000 0.000 0.344 177 H C -0.463 174.930 175.328 0.108 0.000 1.151 177 H CA 0.315 56.461 56.048 0.163 0.000 1.300 177 H CB 1.628 31.432 29.762 0.070 0.000 1.494 177 H HN 0.253 nan 8.280 nan 0.000 0.542 178 S N 0.207 116.021 115.700 0.190 0.000 2.547 178 S HA 0.444 4.914 4.470 0.000 0.000 0.281 178 S C 0.641 175.241 174.600 -0.001 0.000 1.118 178 S CA -0.160 58.081 58.200 0.067 0.000 0.947 178 S CB 1.459 64.670 63.200 0.019 0.000 1.053 178 S HN 0.734 nan 8.310 nan 0.000 0.482 179 A N 3.629 126.423 122.820 -0.044 0.000 2.121 179 A HA 0.050 4.370 4.320 0.000 0.000 0.218 179 A C 1.458 178.942 177.584 -0.167 0.000 1.154 179 A CA 0.899 52.892 52.037 -0.073 0.000 0.679 179 A CB -0.490 18.476 19.000 -0.057 0.000 0.795 179 A HN 0.802 nan 8.150 nan 0.000 0.458 180 N N -1.467 117.042 118.700 -0.318 0.000 2.383 180 N HA -0.015 4.725 4.740 0.000 0.000 0.192 180 N C 0.950 175.889 175.510 -0.952 0.000 1.141 180 N CA 0.196 52.872 53.050 -0.622 0.000 0.851 180 N CB -0.322 37.689 38.487 -0.792 0.000 0.976 180 N HN 0.673 nan 8.380 nan 0.000 0.465 181 Y N 1.952 121.859 120.300 -0.655 0.000 2.128 181 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 181 Y C 2.621 178.310 175.900 -0.352 0.000 1.154 181 Y CA 1.960 59.764 58.100 -0.493 0.000 1.149 181 Y CB 0.049 38.407 38.460 -0.170 0.000 0.976 181 Y HN 0.036 nan 8.280 nan 0.000 0.505 182 Q N 0.627 120.361 119.800 -0.110 0.000 2.124 182 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 182 Q C 1.633 177.523 176.000 -0.183 0.000 0.977 182 Q CA 2.316 58.064 55.803 -0.092 0.000 0.850 182 Q CB -0.521 28.204 28.738 -0.021 0.000 0.901 182 Q HN 0.654 nan 8.270 nan 0.000 0.429 183 N N -1.289 117.253 118.700 -0.263 0.000 2.104 183 N HA -0.181 4.559 4.740 0.000 0.000 0.190 183 N C 1.210 176.617 175.510 -0.171 0.000 1.024 183 N CA 1.338 54.262 53.050 -0.210 0.000 0.853 183 N CB -0.214 38.136 38.487 -0.228 0.000 1.008 183 N HN 0.242 nan 8.380 nan 0.000 0.424 184 Y N 1.102 121.120 120.300 -0.471 0.000 2.165 184 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 184 Y C 2.069 177.794 175.900 -0.292 0.000 1.155 184 Y CA 0.497 58.186 58.100 -0.684 0.000 1.164 184 Y CB -0.943 36.868 38.460 -1.081 0.000 0.978 184 Y HN 0.100 nan 8.280 nan 0.000 0.513 185 L N 0.090 121.215 121.223 -0.163 0.000 2.127 185 L HA -0.251 4.089 4.340 0.000 0.000 0.211 185 L C 1.519 178.379 176.870 -0.016 0.000 1.089 185 L CA 1.403 56.182 54.840 -0.102 0.000 0.757 185 L CB -0.446 41.540 42.059 -0.123 0.000 0.899 185 L HN 0.298 nan 8.230 nan 0.000 0.434 186 N N 0.032 118.724 118.700 -0.014 0.000 2.398 186 N HA 0.025 4.765 4.740 0.000 0.000 0.188 186 N C 1.266 176.810 175.510 0.056 0.000 1.122 186 N CA 0.989 54.049 53.050 0.016 0.000 0.866 186 N CB 0.720 39.208 38.487 0.001 0.000 0.970 186 N HN 0.409 nan 8.380 nan 0.000 0.462 187 G N 0.898 109.766 108.800 0.113 0.000 2.132 187 G HA2 -0.185 3.776 3.960 0.000 0.000 0.228 187 G HA3 -0.185 3.776 3.960 0.000 0.000 0.228 187 G C -0.773 174.245 174.900 0.197 0.000 1.000 187 G CA -0.268 44.936 45.100 0.174 0.000 0.693 187 G HN 0.263 nan 8.290 nan 0.000 0.515 188 D N -0.100 120.406 120.400 0.176 0.000 2.375 188 D HA 0.499 5.139 4.640 0.000 0.000 0.247 188 D C 1.469 177.886 176.300 0.194 0.000 1.061 188 D CA 0.245 54.335 54.000 0.149 0.000 0.834 188 D CB 1.630 42.461 40.800 0.052 0.000 1.247 188 D HN 0.223 nan 8.370 nan 0.000 0.489 189 S N 1.271 117.112 115.700 0.236 0.000 2.481 189 S HA 0.118 4.588 4.470 0.000 0.000 0.231 189 S C 1.171 175.849 174.600 0.129 0.000 0.996 189 S CA 0.634 58.981 58.200 0.245 0.000 0.942 189 S CB -0.184 63.149 63.200 0.222 0.000 0.768 189 S HN 0.854 nan 8.310 nan 0.000 0.520 190 G N 0.000 108.827 108.800 0.046 0.000 5.446 190 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 190 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925