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 1r3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 2 I N 1.355 121.907 120.570 -0.030 0.000 2.471 2 I HA 0.160 4.330 4.170 0.000 0.000 0.286 2 I C -0.155 175.942 176.117 -0.033 0.000 1.079 2 I CA -0.456 60.828 61.300 -0.027 0.000 1.398 2 I CB 0.424 38.400 38.000 -0.039 0.000 1.403 2 I HN 0.197 nan 8.210 nan 0.000 0.530 3 L N 8.539 129.755 121.223 -0.012 0.000 2.276 3 L HA 0.441 4.781 4.340 0.000 0.000 0.286 3 L C -0.652 176.217 176.870 -0.002 0.000 1.061 3 L CA -0.003 54.835 54.840 -0.003 0.000 0.807 3 L CB 0.826 42.892 42.059 0.011 0.000 1.177 3 L HN 0.412 nan 8.230 nan 0.000 0.429 4 L N 5.059 126.279 121.223 -0.005 0.000 2.280 4 L HA 0.455 4.795 4.340 0.000 0.000 0.287 4 L C -0.201 176.687 176.870 0.030 0.000 1.023 4 L CA -0.423 54.413 54.840 -0.007 0.000 0.819 4 L CB 1.480 43.503 42.059 -0.060 0.000 1.212 4 L HN 0.562 nan 8.230 nan 0.000 0.420 5 T N 2.909 117.492 114.554 0.047 0.000 2.749 5 T HA 0.318 4.668 4.350 0.000 0.000 0.287 5 T C -0.236 174.519 174.700 0.091 0.000 0.970 5 T CA -0.435 61.704 62.100 0.066 0.000 0.980 5 T CB 1.050 69.955 68.868 0.062 0.000 0.924 5 T HN 0.469 nan 8.240 nan 0.000 0.456 6 Q N 2.134 121.994 119.800 0.101 0.000 2.368 6 Q HA 0.586 4.926 4.340 0.000 0.000 0.263 6 Q C -0.703 175.373 176.000 0.125 0.000 1.009 6 Q CA -0.503 55.384 55.803 0.141 0.000 0.818 6 Q CB 1.696 30.525 28.738 0.152 0.000 1.239 6 Q HN 0.583 nan 8.270 nan 0.000 0.464 7 S N 2.988 118.764 115.700 0.127 0.000 2.548 7 S HA 0.636 5.106 4.470 0.000 0.000 0.276 7 S C -2.523 172.130 174.600 0.088 0.000 1.129 7 S CA -1.212 57.045 58.200 0.094 0.000 0.931 7 S CB 1.236 64.478 63.200 0.070 0.000 1.068 7 S HN 0.415 nan 8.310 nan 0.000 0.480 8 P HA 0.341 nan 4.420 nan 0.000 0.274 8 P C 0.392 177.743 177.300 0.084 0.000 1.246 8 P CA -0.430 62.705 63.100 0.058 0.000 0.795 8 P CB 0.825 32.544 31.700 0.032 0.000 1.006 9 A N 1.446 124.310 122.820 0.072 0.000 2.066 9 A HA 0.107 4.427 4.320 0.000 0.000 0.218 9 A C 1.210 178.847 177.584 0.089 0.000 1.157 9 A CA 0.877 52.961 52.037 0.078 0.000 0.670 9 A CB -0.512 18.524 19.000 0.059 0.000 0.804 9 A HN 0.547 nan 8.150 nan 0.000 0.453 10 I N -0.429 120.187 120.570 0.077 0.000 2.569 10 I HA 0.404 4.574 4.170 0.000 0.000 0.290 10 I C -1.552 174.596 176.117 0.052 0.000 1.088 10 I CA -0.770 60.580 61.300 0.082 0.000 1.047 10 I CB 2.241 40.282 38.000 0.068 0.000 1.237 10 I HN 0.009 nan 8.210 nan 0.000 0.421 11 L N 4.875 126.126 121.223 0.047 0.000 2.349 11 L HA 0.524 4.864 4.340 0.000 0.000 0.278 11 L C -0.582 176.279 176.870 -0.015 0.000 0.996 11 L CA 0.020 54.838 54.840 -0.036 0.000 0.825 11 L CB 1.866 43.816 42.059 -0.183 0.000 1.243 11 L HN 0.491 nan 8.230 nan 0.000 0.412 12 S N 3.574 119.266 115.700 -0.014 0.000 2.437 12 S HA 0.795 5.266 4.470 0.000 0.000 0.305 12 S C -0.777 173.811 174.600 -0.019 0.000 1.109 12 S CA -0.519 57.689 58.200 0.014 0.000 1.099 12 S CB 1.723 64.948 63.200 0.041 0.000 1.004 12 S HN 0.499 nan 8.310 nan 0.000 0.475 13 V N 2.747 122.651 119.914 -0.017 0.000 3.078 13 V HA 0.650 4.770 4.120 0.000 0.000 0.311 13 V C -0.452 175.627 176.094 -0.025 0.000 1.138 13 V CA -0.535 61.740 62.300 -0.042 0.000 1.007 13 V CB 2.508 34.280 31.823 -0.086 0.000 1.045 13 V HN 0.828 nan 8.190 nan 0.000 0.432 14 S N 5.512 121.191 115.700 -0.035 0.000 2.586 14 S HA 0.488 4.958 4.470 0.000 0.000 0.274 14 S C -2.672 171.899 174.600 -0.049 0.000 1.281 14 S CA -0.791 57.387 58.200 -0.037 0.000 1.035 14 S CB 1.242 64.422 63.200 -0.034 0.000 0.962 14 S HN 0.820 nan 8.310 nan 0.000 0.512 15 P HA 0.105 nan 4.420 nan 0.000 0.264 15 P C 0.838 178.106 177.300 -0.054 0.000 1.193 15 P CA 0.787 63.854 63.100 -0.055 0.000 0.763 15 P CB 0.216 31.880 31.700 -0.060 0.000 0.810 16 G N 0.313 109.078 108.800 -0.058 0.000 2.225 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 16 G C 0.304 175.163 174.900 -0.068 0.000 0.988 16 G CA 0.425 45.489 45.100 -0.060 0.000 0.625 16 G HN 0.924 nan 8.290 nan 0.000 0.527 17 E N 0.607 120.764 120.200 -0.071 0.000 2.349 17 E HA 0.722 5.072 4.350 0.000 0.000 0.262 17 E C 0.446 176.984 176.600 -0.102 0.000 1.088 17 E CA 0.106 56.459 56.400 -0.078 0.000 0.899 17 E CB 0.457 30.114 29.700 -0.073 0.000 1.044 17 E HN 0.774 nan 8.360 nan 0.000 0.420 18 R N 0.217 120.654 120.500 -0.106 0.000 2.441 18 R HA 0.532 4.872 4.340 0.000 0.000 0.284 18 R C -0.833 175.372 176.300 -0.159 0.000 1.070 18 R CA -0.183 55.840 56.100 -0.129 0.000 1.047 18 R CB 0.987 31.221 30.300 -0.110 0.000 1.016 18 R HN 0.433 nan 8.270 nan 0.000 0.477 19 V N 2.395 122.185 119.914 -0.208 0.000 2.925 19 V HA 0.527 4.647 4.120 0.000 0.000 0.311 19 V C -1.364 174.520 176.094 -0.350 0.000 1.104 19 V CA -0.388 61.731 62.300 -0.301 0.000 0.954 19 V CB 2.759 34.355 31.823 -0.378 0.000 1.022 19 V HN 0.901 nan 8.190 nan 0.000 0.427 20 S N 5.048 120.500 115.700 -0.414 0.000 2.594 20 S HA 0.719 5.189 4.470 0.000 0.000 0.296 20 S C -1.208 173.145 174.600 -0.412 0.000 1.124 20 S CA -0.271 57.736 58.200 -0.320 0.000 1.011 20 S CB 1.318 64.420 63.200 -0.164 0.000 1.016 20 S HN 0.510 nan 8.310 nan 0.000 0.485 21 F N 1.669 121.504 119.950 -0.192 0.000 2.421 21 F HA 0.605 5.132 4.527 0.000 0.000 0.337 21 F C 0.903 176.742 175.800 0.065 0.000 1.105 21 F CA -0.560 57.384 58.000 -0.093 0.000 1.049 21 F CB 1.560 40.450 39.000 -0.182 0.000 1.139 21 F HN 0.456 nan 8.300 nan 0.000 0.479 22 S N 2.215 118.122 115.700 0.346 0.000 2.475 22 S HA 0.639 5.109 4.470 0.000 0.000 0.298 22 S C -1.166 173.692 174.600 0.430 0.000 1.119 22 S CA -0.477 57.929 58.200 0.342 0.000 1.085 22 S CB 1.098 64.409 63.200 0.185 0.000 1.028 22 S HN 0.852 nan 8.310 nan 0.000 0.489 23 c N 6.221 125.078 118.600 0.428 0.000 2.432 23 c HA 0.686 5.256 4.570 0.000 0.000 0.334 23 c C -0.612 173.637 174.090 0.264 0.000 1.155 23 c CA -0.639 55.850 56.329 0.266 0.000 1.335 23 c CB 0.202 42.740 42.510 0.046 0.000 1.964 23 c HN 1.072 nan 8.230 nan 0.000 0.444 24 R N 4.621 125.225 120.500 0.173 0.000 2.387 24 R HA 0.754 5.094 4.340 0.000 0.000 0.314 24 R C -0.332 176.040 176.300 0.120 0.000 0.958 24 R CA -0.124 56.071 56.100 0.160 0.000 0.846 24 R CB 1.471 31.834 30.300 0.105 0.000 1.147 24 R HN 0.884 nan 8.270 nan 0.000 0.447 25 A N 2.295 125.206 122.820 0.152 0.000 2.304 25 A HA 0.254 4.574 4.320 0.000 0.000 0.301 25 A C 0.937 178.561 177.584 0.067 0.000 1.132 25 A CA -0.366 51.725 52.037 0.090 0.000 0.819 25 A CB 1.109 20.177 19.000 0.113 0.000 1.094 25 A HN 0.975 nan 8.150 nan 0.000 0.492 26 S N 0.634 116.358 115.700 0.040 0.000 2.507 26 S HA -0.020 4.450 4.470 0.000 0.000 0.235 26 S C 0.604 175.225 174.600 0.035 0.000 0.988 26 S CA 1.056 59.277 58.200 0.034 0.000 0.944 26 S CB -0.501 62.713 63.200 0.023 0.000 0.762 26 S HN 0.968 nan 8.310 nan 0.000 0.526 27 Q N -0.439 119.386 119.800 0.042 0.000 2.534 27 Q HA 0.543 4.883 4.340 0.000 0.000 0.290 27 Q C -1.266 174.771 176.000 0.061 0.000 0.991 27 Q CA -0.854 54.974 55.803 0.043 0.000 0.783 27 Q CB 1.090 29.849 28.738 0.036 0.000 1.470 27 Q HN -0.033 nan 8.270 nan 0.000 0.406 28 S N 0.956 116.691 115.700 0.058 0.000 2.498 28 S HA 0.237 4.707 4.470 0.000 0.000 0.281 28 S C 0.518 175.170 174.600 0.087 0.000 1.265 28 S CA -0.346 57.898 58.200 0.074 0.000 1.071 28 S CB -0.451 62.779 63.200 0.051 0.000 0.894 28 S HN 0.509 nan 8.310 nan 0.000 0.491 29 I N 2.766 123.418 120.570 0.136 0.000 3.491 29 I HA 0.510 4.680 4.170 0.000 0.000 0.332 29 I C 0.983 177.186 176.117 0.144 0.000 1.565 29 I CA -0.484 60.879 61.300 0.105 0.000 1.050 29 I CB -0.384 37.633 38.000 0.029 0.000 1.348 29 I HN 0.789 nan 8.210 nan 0.000 0.506 30 G N 3.034 111.933 108.800 0.165 0.000 2.660 30 G HA2 -0.421 3.539 3.960 0.000 0.000 0.321 30 G HA3 -0.421 3.539 3.960 0.000 0.000 0.321 30 G C 0.673 175.742 174.900 0.281 0.000 1.246 30 G CA 1.294 46.495 45.100 0.168 0.000 1.000 30 G HN 0.803 nan 8.290 nan 0.000 0.550 31 T N -2.768 111.925 114.554 0.231 0.000 3.252 31 T HA 0.436 4.786 4.350 0.000 0.000 0.286 31 T C 0.087 174.830 174.700 0.071 0.000 1.013 31 T CA 0.799 63.066 62.100 0.279 0.000 0.914 31 T CB 0.588 69.616 68.868 0.266 0.000 1.131 31 T HN 0.323 nan 8.240 nan 0.000 0.529 32 D N 1.944 122.300 120.400 -0.074 0.000 2.982 32 D HA 0.310 4.950 4.640 0.000 0.000 0.238 32 D C -0.390 175.401 176.300 -0.847 0.000 1.168 32 D CA -0.070 53.718 54.000 -0.353 0.000 0.947 32 D CB -0.000 40.706 40.800 -0.156 0.000 1.147 32 D HN 0.421 nan 8.370 nan 0.000 0.450 33 I N 0.745 120.699 120.570 -1.027 0.000 2.569 33 I HA 0.221 4.391 4.170 0.000 0.000 0.296 33 I C -0.851 174.552 176.117 -1.190 0.000 1.028 33 I CA -0.655 59.928 61.300 -1.195 0.000 1.082 33 I CB 1.468 38.644 38.000 -1.373 0.000 1.264 33 I HN 0.027 nan 8.210 nan 0.000 0.429 34 H N 4.441 123.150 119.070 -0.600 0.000 2.768 34 H HA 0.375 4.931 4.556 0.000 0.000 0.371 34 H C -1.705 173.282 175.328 -0.569 0.000 1.151 34 H CA -0.585 55.168 56.048 -0.492 0.000 1.165 34 H CB 1.198 30.665 29.762 -0.491 0.000 1.722 34 H HN 0.549 nan 8.280 nan 0.000 0.543 35 W N 1.459 122.554 121.300 -0.341 0.000 2.632 35 W HA 0.461 5.121 4.660 0.000 0.000 0.328 35 W C -0.910 175.299 176.519 -0.516 0.000 1.044 35 W CA -0.511 56.673 57.345 -0.268 0.000 1.225 35 W CB 1.119 30.516 29.460 -0.106 0.000 1.396 35 W HN 0.402 nan 8.180 nan 0.000 0.499 36 Y N 0.972 121.460 120.300 0.312 0.000 2.499 36 Y HA 0.397 4.947 4.550 0.000 0.000 0.347 36 Y C -0.076 175.874 175.900 0.083 0.000 0.987 36 Y CA -1.415 56.780 58.100 0.158 0.000 1.044 36 Y CB 2.056 40.593 38.460 0.129 0.000 1.245 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.570 122.399 119.800 0.049 0.000 2.316 37 Q HA 0.398 4.738 4.340 0.000 0.000 0.264 37 Q C -1.537 174.373 176.000 -0.150 0.000 0.987 37 Q CA -0.853 54.776 55.803 -0.291 0.000 0.852 37 Q CB 1.863 30.381 28.738 -0.367 0.000 1.287 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 4.230 123.919 119.800 -0.186 0.000 2.303 38 Q HA 0.359 4.699 4.340 0.000 0.000 0.267 38 Q C -1.197 174.748 176.000 -0.092 0.000 1.011 38 Q CA -0.481 55.280 55.803 -0.070 0.000 0.740 38 Q CB 1.331 30.096 28.738 0.044 0.000 1.250 38 Q HN 0.648 nan 8.270 nan 0.000 0.458 39 R N 0.992 121.445 120.500 -0.078 0.000 2.577 39 R HA 0.331 4.671 4.340 0.000 0.000 0.269 39 R C -0.152 176.131 176.300 -0.028 0.000 1.084 39 R CA -0.443 55.626 56.100 -0.053 0.000 1.163 39 R CB 0.627 30.902 30.300 -0.041 0.000 1.100 39 R HN 0.517 nan 8.270 nan 0.000 0.547 40 T N 3.167 117.711 114.554 -0.016 0.000 2.866 40 T HA -0.060 4.290 4.350 0.000 0.000 0.293 40 T C 0.583 175.275 174.700 -0.013 0.000 1.005 40 T CA 0.351 62.448 62.100 -0.006 0.000 1.162 40 T CB -0.123 68.743 68.868 -0.003 0.000 0.968 40 T HN 0.635 nan 8.240 nan 0.000 0.530 41 N N 0.147 118.840 118.700 -0.011 0.000 2.753 41 N HA -0.140 4.600 4.740 0.000 0.000 0.251 41 N C 0.365 175.859 175.510 -0.026 0.000 1.097 41 N CA 1.430 54.470 53.050 -0.017 0.000 0.786 41 N CB -1.238 37.240 38.487 -0.014 0.000 1.137 41 N HN 0.852 nan 8.380 nan 0.000 0.566 42 G N -1.266 107.516 108.800 -0.031 0.000 2.597 42 G HA2 0.659 4.619 3.960 0.000 0.000 0.317 42 G HA3 0.659 4.619 3.960 0.000 0.000 0.317 42 G C -0.410 174.461 174.900 -0.050 0.000 1.230 42 G CA -0.178 44.900 45.100 -0.037 0.000 0.996 42 G HN 0.066 nan 8.290 nan 0.000 0.490 43 S N 0.671 116.340 115.700 -0.052 0.000 2.616 43 S HA 0.521 4.991 4.470 0.000 0.000 0.277 43 S C -2.221 172.338 174.600 -0.067 0.000 1.234 43 S CA -0.631 57.527 58.200 -0.070 0.000 1.028 43 S CB 1.452 64.615 63.200 -0.061 0.000 0.988 43 S HN 0.369 nan 8.310 nan 0.000 0.522 44 P HA 0.196 nan 4.420 nan 0.000 0.268 44 P C -0.600 176.714 177.300 0.023 0.000 1.208 44 P CA -0.104 62.959 63.100 -0.061 0.000 0.777 44 P CB 0.416 31.991 31.700 -0.208 0.000 0.875 45 R N 2.511 123.073 120.500 0.103 0.000 2.532 45 R HA 0.400 4.740 4.340 0.000 0.000 0.297 45 R C -1.171 175.222 176.300 0.154 0.000 0.984 45 R CA -1.046 55.111 56.100 0.095 0.000 0.884 45 R CB 0.745 31.042 30.300 -0.006 0.000 1.182 45 R HN 0.318 nan 8.270 nan 0.000 0.442 46 L N 5.557 126.872 121.223 0.152 0.000 2.462 46 L HA 0.108 4.449 4.340 0.000 0.000 0.272 46 L C -0.137 176.656 176.870 -0.130 0.000 1.166 46 L CA 0.733 55.536 54.840 -0.060 0.000 0.880 46 L CB 0.657 42.696 42.059 -0.033 0.000 1.142 46 L HN 0.865 nan 8.230 nan 0.000 0.473 47 L N 5.192 126.301 121.223 -0.190 0.000 2.433 47 L HA 0.317 4.657 4.340 0.000 0.000 0.200 47 L C -0.031 176.781 176.870 -0.097 0.000 1.059 47 L CA 0.042 54.771 54.840 -0.186 0.000 0.835 47 L CB 0.215 42.131 42.059 -0.239 0.000 1.076 47 L HN 0.444 nan 8.230 nan 0.000 0.481 48 I N 0.802 121.353 120.570 -0.032 0.000 2.619 48 I HA 0.254 4.424 4.170 0.000 0.000 0.292 48 I C -0.794 175.368 176.117 0.074 0.000 1.100 48 I CA -0.452 60.885 61.300 0.062 0.000 1.043 48 I CB 2.082 40.170 38.000 0.147 0.000 1.239 48 I HN 0.154 nan 8.210 nan 0.000 0.420 49 K N 4.126 124.592 120.400 0.110 0.000 2.267 49 K HA 0.550 4.870 4.320 0.000 0.000 0.246 49 K C -1.023 175.740 176.600 0.272 0.000 0.954 49 K CA -0.692 55.703 56.287 0.180 0.000 0.824 49 K CB 1.525 34.082 32.500 0.095 0.000 1.167 49 K HN 0.412 nan 8.250 nan 0.000 0.431 50 Y N 1.141 121.596 120.300 0.259 0.000 3.037 50 Y HA -0.353 4.197 4.550 0.000 0.000 0.204 50 Y C 1.111 177.046 175.900 0.058 0.000 1.275 50 Y CA 0.987 59.123 58.100 0.059 0.000 1.066 50 Y CB -2.047 36.471 38.460 0.097 0.000 1.305 50 Y HN 1.070 nan 8.280 nan 0.000 0.499 51 A N -1.291 121.587 122.820 0.096 0.000 2.617 51 A HA -0.424 3.896 4.320 0.000 0.000 0.236 51 A C 1.685 179.432 177.584 0.271 0.000 0.514 51 A CA 2.819 55.001 52.037 0.242 0.000 1.126 51 A CB -2.028 17.187 19.000 0.358 0.000 1.393 51 A HN 1.675 nan 8.150 nan 0.000 0.693 52 S N -1.296 114.532 115.700 0.213 0.000 2.820 52 S HA 0.369 4.839 4.470 0.000 0.000 0.265 52 S C -0.157 174.522 174.600 0.132 0.000 1.043 52 S CA 0.484 58.780 58.200 0.160 0.000 1.245 52 S CB 0.115 63.395 63.200 0.133 0.000 1.187 52 S HN 0.634 nan 8.310 nan 0.000 0.673 53 E N 3.361 123.653 120.200 0.153 0.000 2.290 53 E HA 0.345 4.695 4.350 0.000 0.000 0.277 53 E C -0.070 176.589 176.600 0.098 0.000 1.035 53 E CA -0.235 56.239 56.400 0.124 0.000 0.873 53 E CB 1.019 30.812 29.700 0.154 0.000 1.029 53 E HN 0.584 nan 8.360 nan 0.000 0.419 54 S N 3.484 119.228 115.700 0.075 0.000 2.585 54 S HA 0.297 4.767 4.470 0.000 0.000 0.273 54 S C 0.230 174.857 174.600 0.045 0.000 1.339 54 S CA -0.720 57.515 58.200 0.059 0.000 1.028 54 S CB 0.802 64.036 63.200 0.057 0.000 0.906 54 S HN 0.310 nan 8.310 nan 0.000 0.528 55 I N 1.601 122.188 120.570 0.027 0.000 2.493 55 I HA 0.299 4.469 4.170 0.000 0.000 0.298 55 I C 0.413 176.538 176.117 0.013 0.000 0.998 55 I CA -0.650 60.658 61.300 0.013 0.000 1.137 55 I CB 1.517 39.509 38.000 -0.014 0.000 1.310 55 I HN 0.680 nan 8.210 nan 0.000 0.445 56 S N 3.565 119.273 115.700 0.014 0.000 2.525 56 S HA 0.350 4.820 4.470 0.000 0.000 0.285 56 S C 1.108 175.714 174.600 0.010 0.000 1.283 56 S CA 0.668 58.877 58.200 0.015 0.000 1.072 56 S CB 0.539 63.747 63.200 0.014 0.000 0.867 56 S HN 1.106 nan 8.310 nan 0.000 0.492 57 G N 2.397 111.207 108.800 0.016 0.000 2.194 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 57 G C 0.009 174.919 174.900 0.017 0.000 0.987 57 G CA -0.460 44.649 45.100 0.015 0.000 0.635 57 G HN 0.573 nan 8.290 nan 0.000 0.520 58 I N 2.115 122.695 120.570 0.017 0.000 2.342 58 I HA 0.347 4.517 4.170 0.000 0.000 0.291 58 I C -1.594 174.587 176.117 0.107 0.000 1.010 58 I CA -2.901 58.410 61.300 0.018 0.000 1.308 58 I CB 0.518 38.491 38.000 -0.045 0.000 1.400 58 I HN -0.131 nan 8.210 nan 0.000 0.488 59 P HA -0.020 nan 4.420 nan 0.000 0.266 59 P C 0.932 178.364 177.300 0.221 0.000 1.186 59 P CA 0.192 63.422 63.100 0.216 0.000 0.767 59 P CB 0.472 32.348 31.700 0.293 0.000 0.820 60 S N 2.741 118.511 115.700 0.116 0.000 2.474 60 S HA -0.172 4.298 4.470 0.000 0.000 0.235 60 S C 1.411 176.040 174.600 0.048 0.000 0.997 60 S CA 0.526 58.774 58.200 0.080 0.000 0.949 60 S CB -0.603 62.622 63.200 0.042 0.000 0.766 60 S HN 0.590 nan 8.310 nan 0.000 0.517 61 R N -0.332 120.167 120.500 -0.002 0.000 2.316 61 R HA 0.195 4.535 4.340 0.000 0.000 0.202 61 R C -0.577 175.585 176.300 -0.229 0.000 1.029 61 R CA 0.173 56.190 56.100 -0.138 0.000 1.018 61 R CB -0.511 29.652 30.300 -0.229 0.000 0.888 61 R HN 0.373 nan 8.270 nan 0.000 0.471 62 F N 1.893 121.832 119.950 -0.017 0.000 2.410 62 F HA 0.333 4.860 4.527 0.000 0.000 0.349 62 F C 0.409 176.183 175.800 -0.043 0.000 1.117 62 F CA -0.217 57.762 58.000 -0.035 0.000 1.104 62 F CB 1.721 40.711 39.000 -0.017 0.000 1.122 62 F HN 0.108 nan 8.300 nan 0.000 0.483 63 S N 1.618 117.378 115.700 0.101 0.000 2.596 63 S HA 0.942 5.412 4.470 0.000 0.000 0.270 63 S C -0.771 173.822 174.600 -0.010 0.000 1.155 63 S CA -0.758 57.470 58.200 0.047 0.000 0.827 63 S CB 1.764 64.975 63.200 0.019 0.000 1.130 63 S HN 0.919 nan 8.310 nan 0.000 0.467 64 G N 0.101 108.912 108.800 0.019 0.000 2.574 64 G HA2 0.795 4.755 3.960 0.000 0.000 0.299 64 G HA3 0.795 4.755 3.960 0.000 0.000 0.299 64 G C -0.824 174.136 174.900 0.099 0.000 1.298 64 G CA -0.369 44.747 45.100 0.026 0.000 0.952 64 G HN 1.730 nan 8.290 nan 0.000 0.477 65 S N -1.367 114.421 115.700 0.147 0.000 2.625 65 S HA 0.945 5.415 4.470 0.000 0.000 0.271 65 S C -0.121 174.580 174.600 0.168 0.000 1.161 65 S CA 0.081 58.359 58.200 0.131 0.000 0.820 65 S CB 1.594 64.828 63.200 0.058 0.000 1.137 65 S HN 2.723 nan 8.310 nan 0.000 0.470 66 G N -0.021 108.815 108.800 0.059 0.000 2.515 66 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 66 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 66 G C -0.562 174.207 174.900 -0.219 0.000 1.274 66 G CA 0.053 45.065 45.100 -0.147 0.000 0.874 66 G HN 2.409 nan 8.290 nan 0.000 0.631 67 S N -0.576 114.812 115.700 -0.521 0.000 2.587 67 S HA 1.010 5.480 4.470 0.000 0.000 0.269 67 S C 0.957 175.320 174.600 -0.395 0.000 1.154 67 S CA 0.729 58.755 58.200 -0.290 0.000 0.824 67 S CB 1.376 64.556 63.200 -0.033 0.000 1.118 67 S HN 3.169 nan 8.310 nan 0.000 0.462 68 G N 1.550 110.298 108.800 -0.086 0.000 2.866 68 G HA2 -0.291 3.669 3.960 0.000 0.000 0.274 68 G HA3 -0.291 3.669 3.960 0.000 0.000 0.274 68 G C 0.880 175.794 174.900 0.024 0.000 1.413 68 G CA 1.268 46.347 45.100 -0.035 0.000 0.997 68 G HN 2.243 nan 8.290 nan 0.000 0.559 69 T N -1.981 112.522 114.554 -0.086 0.000 2.971 69 T HA 0.462 4.812 4.350 0.000 0.000 0.252 69 T C 0.258 174.951 174.700 -0.011 0.000 1.022 69 T CA 1.231 63.358 62.100 0.045 0.000 0.980 69 T CB 0.630 69.518 68.868 0.033 0.000 1.044 69 T HN 0.466 nan 8.240 nan 0.000 0.501 70 D N 0.695 120.904 120.400 -0.317 0.000 2.408 70 D HA 0.619 5.259 4.640 0.000 0.000 0.243 70 D C -1.348 174.635 176.300 -0.530 0.000 1.075 70 D CA -0.368 53.496 54.000 -0.226 0.000 0.832 70 D CB 1.166 41.895 40.800 -0.118 0.000 1.162 70 D HN 0.199 nan 8.370 nan 0.000 0.515 71 F N 0.500 120.528 119.950 0.129 0.000 2.577 71 F HA 0.654 5.181 4.527 0.000 0.000 0.318 71 F C 0.290 176.285 175.800 0.326 0.000 1.065 71 F CA -0.720 57.411 58.000 0.218 0.000 0.929 71 F CB 2.345 41.486 39.000 0.234 0.000 1.237 71 F HN 0.013 nan 8.300 nan 0.000 0.468 72 T N 2.681 117.512 114.554 0.462 0.000 2.916 72 T HA 0.554 4.904 4.350 0.000 0.000 0.298 72 T C -1.765 172.924 174.700 -0.018 0.000 1.031 72 T CA -0.482 61.764 62.100 0.244 0.000 0.993 72 T CB 1.899 70.823 68.868 0.093 0.000 1.045 72 T HN 0.466 nan 8.240 nan 0.000 0.454 73 L N 2.520 123.485 121.223 -0.429 0.000 2.313 73 L HA 0.815 5.155 4.340 0.000 0.000 0.283 73 L C -0.614 176.115 176.870 -0.236 0.000 1.013 73 L CA 0.141 54.527 54.840 -0.756 0.000 0.816 73 L CB 1.566 42.600 42.059 -1.709 0.000 1.236 73 L HN 0.618 nan 8.230 nan 0.000 0.419 74 S N 5.252 120.860 115.700 -0.153 0.000 2.566 74 S HA 0.734 5.204 4.470 0.000 0.000 0.298 74 S C -0.707 173.814 174.600 -0.131 0.000 1.083 74 S CA -0.486 57.648 58.200 -0.110 0.000 0.978 74 S CB 1.562 64.700 63.200 -0.103 0.000 1.073 74 S HN 0.528 nan 8.310 nan 0.000 0.491 75 I N 2.625 123.079 120.570 -0.194 0.000 2.439 75 I HA 0.326 4.496 4.170 0.000 0.000 0.285 75 I C -0.949 175.011 176.117 -0.261 0.000 1.021 75 I CA -0.737 60.355 61.300 -0.347 0.000 1.091 75 I CB 1.771 39.529 38.000 -0.403 0.000 1.242 75 I HN 0.473 nan 8.210 nan 0.000 0.439 76 N N 3.806 122.361 118.700 -0.242 0.000 2.458 76 N HA 0.186 4.926 4.740 0.000 0.000 0.270 76 N C 0.003 175.414 175.510 -0.165 0.000 1.102 76 N CA 0.265 53.216 53.050 -0.165 0.000 0.967 76 N CB 0.986 39.400 38.487 -0.123 0.000 1.078 76 N HN 0.618 nan 8.380 nan 0.000 0.471 77 S N 1.143 116.765 115.700 -0.130 0.000 3.430 77 S HA -0.169 4.301 4.470 0.000 0.000 0.442 77 S C -0.062 174.463 174.600 -0.125 0.000 0.845 77 S CA -0.195 57.940 58.200 -0.109 0.000 1.357 77 S CB -0.885 62.263 63.200 -0.087 0.000 0.925 77 S HN 0.472 nan 8.310 nan 0.000 0.642 78 V N 4.489 124.329 119.914 -0.123 0.000 2.740 78 V HA 0.559 4.679 4.120 0.000 0.000 0.303 78 V C 0.389 176.444 176.094 -0.065 0.000 1.054 78 V CA 1.093 63.328 62.300 -0.108 0.000 1.106 78 V CB 1.010 32.781 31.823 -0.087 0.000 0.957 78 V HN 0.877 nan 8.190 nan 0.000 0.486 79 E N 3.450 123.627 120.200 -0.038 0.000 2.410 79 E HA 0.465 4.815 4.350 0.000 0.000 0.269 79 E C 0.585 177.192 176.600 0.011 0.000 0.937 79 E CA -0.428 55.961 56.400 -0.018 0.000 0.793 79 E CB 1.553 31.244 29.700 -0.016 0.000 1.314 79 E HN 0.359 nan 8.360 nan 0.000 0.447 80 S N 0.418 116.119 115.700 0.001 0.000 2.380 80 S HA -0.291 4.179 4.470 0.000 0.000 0.229 80 S C 1.530 176.148 174.600 0.031 0.000 1.043 80 S CA 2.208 60.410 58.200 0.004 0.000 1.038 80 S CB -0.622 62.568 63.200 -0.017 0.000 0.872 80 S HN 0.727 nan 8.310 nan 0.000 0.456 81 E N 0.960 121.187 120.200 0.045 0.000 2.401 81 E HA -0.156 4.194 4.350 0.000 0.000 0.199 81 E C 0.599 177.278 176.600 0.131 0.000 1.023 81 E CA 1.160 57.601 56.400 0.069 0.000 0.859 81 E CB -0.226 29.517 29.700 0.071 0.000 0.780 81 E HN 0.388 nan 8.360 nan 0.000 0.523 82 D N 1.052 121.550 120.400 0.164 0.000 2.347 82 D HA 0.058 4.698 4.640 0.000 0.000 0.213 82 D C 0.584 177.072 176.300 0.313 0.000 0.985 82 D CA 0.254 54.433 54.000 0.298 0.000 0.879 82 D CB 0.019 40.964 40.800 0.241 0.000 0.919 82 D HN 0.295 nan 8.370 nan 0.000 0.526 83 I N 1.492 122.171 120.570 0.181 0.000 2.752 83 I HA 0.101 4.271 4.170 0.000 0.000 0.286 83 I C 0.652 176.845 176.117 0.126 0.000 1.180 83 I CA 0.266 61.659 61.300 0.156 0.000 1.404 83 I CB 0.045 38.082 38.000 0.061 0.000 1.389 83 I HN -0.053 nan 8.210 nan 0.000 0.549 84 A N 5.667 128.582 122.820 0.159 0.000 2.361 84 A HA 0.423 4.743 4.320 0.000 0.000 0.297 84 A C -1.443 176.122 177.584 -0.030 0.000 1.036 84 A CA -0.865 51.160 52.037 -0.019 0.000 0.589 84 A CB 0.727 19.595 19.000 -0.221 0.000 1.418 84 A HN 0.650 nan 8.150 nan 0.000 0.539 85 N N -0.544 118.051 118.700 -0.176 0.000 2.443 85 N HA 0.635 5.375 4.740 0.000 0.000 0.295 85 N C -1.836 173.423 175.510 -0.418 0.000 1.076 85 N CA -0.070 52.882 53.050 -0.163 0.000 0.919 85 N CB 1.089 39.510 38.487 -0.110 0.000 1.176 85 N HN 0.486 nan 8.380 nan 0.000 0.487 86 Y N 1.540 121.669 120.300 -0.285 0.000 2.376 86 Y HA 0.397 4.947 4.550 0.000 0.000 0.340 86 Y C -0.935 174.841 175.900 -0.206 0.000 0.965 86 Y CA -0.632 57.343 58.100 -0.209 0.000 1.078 86 Y CB 0.919 39.065 38.460 -0.524 0.000 1.193 86 Y HN 0.436 nan 8.280 nan 0.000 0.452 87 Y N 1.553 122.032 120.300 0.298 0.000 2.446 87 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 87 Y C 0.082 176.075 175.900 0.154 0.000 0.984 87 Y CA -1.391 56.851 58.100 0.237 0.000 1.058 87 Y CB 1.483 40.057 38.460 0.190 0.000 1.220 87 Y HN 0.732 nan 8.280 nan 0.000 0.455 88 c N 1.405 119.991 118.600 -0.022 0.000 2.399 88 c HA 0.847 5.417 4.570 0.000 0.000 0.348 88 c C -0.707 173.269 174.090 -0.190 0.000 1.183 88 c CA -0.672 55.315 56.329 -0.570 0.000 2.023 88 c CB 1.517 43.295 42.510 -1.220 0.000 2.361 88 c HN 0.864 nan 8.230 nan 0.000 0.521 89 Q N 1.398 120.993 119.800 -0.341 0.000 2.340 89 Q HA 0.488 4.828 4.340 0.000 0.000 0.276 89 Q C -1.703 173.989 176.000 -0.514 0.000 1.048 89 Q CA -0.016 55.556 55.803 -0.384 0.000 0.832 89 Q CB 2.455 30.995 28.738 -0.330 0.000 1.373 89 Q HN 1.007 nan 8.270 nan 0.000 0.409 90 Q N 0.568 120.064 119.800 -0.506 0.000 2.306 90 Q HA 0.629 4.969 4.340 0.000 0.000 0.265 90 Q C -0.561 175.129 176.000 -0.516 0.000 1.022 90 Q CA -0.417 55.078 55.803 -0.512 0.000 0.853 90 Q CB 1.936 30.448 28.738 -0.376 0.000 1.327 90 Q HN 0.539 nan 8.270 nan 0.000 0.449 91 S N 0.357 115.750 115.700 -0.512 0.000 2.952 91 S HA 0.175 4.645 4.470 0.000 0.000 0.251 91 S C 0.364 174.903 174.600 -0.101 0.000 1.021 91 S CA -0.115 57.749 58.200 -0.560 0.000 1.067 91 S CB -0.260 62.481 63.200 -0.765 0.000 1.002 91 S HN 0.690 nan 8.310 nan 0.000 0.574 92 N N 2.068 120.723 118.700 -0.074 0.000 2.207 92 N HA 0.061 4.801 4.740 0.000 0.000 0.182 92 N C 0.293 175.867 175.510 0.106 0.000 1.020 92 N CA 0.918 53.984 53.050 0.027 0.000 0.858 92 N CB 0.211 38.696 38.487 -0.004 0.000 0.991 92 N HN 0.230 nan 8.380 nan 0.000 0.427 93 R N -1.089 119.479 120.500 0.114 0.000 2.795 93 R HA 0.188 4.528 4.340 0.000 0.000 0.275 93 R C -1.536 174.886 176.300 0.203 0.000 0.981 93 R CA -0.748 55.447 56.100 0.158 0.000 0.917 93 R CB 0.120 30.481 30.300 0.102 0.000 1.202 93 R HN 0.140 nan 8.270 nan 0.000 0.469 94 W N 4.947 126.286 121.300 0.065 0.000 2.272 94 W HA 0.341 5.001 4.660 0.000 0.000 0.318 94 W C -1.639 174.878 176.519 -0.002 0.000 1.255 94 W CA -0.764 56.582 57.345 0.002 0.000 1.200 94 W CB 0.582 30.007 29.460 -0.058 0.000 1.170 94 W HN 0.377 nan 8.180 nan 0.000 0.549 95 P HA 0.306 nan 4.420 nan 0.000 0.283 95 P C -0.871 176.109 177.300 -0.534 0.000 1.271 95 P CA -0.453 61.744 63.100 -1.505 0.000 0.841 95 P CB 0.983 31.596 31.700 -1.811 0.000 1.122 96 F N 0.490 120.084 119.950 -0.595 0.000 2.553 96 F HA 0.159 4.686 4.527 0.000 0.000 0.356 96 F C 1.397 176.932 175.800 -0.441 0.000 1.142 96 F CA 0.190 57.938 58.000 -0.420 0.000 1.322 96 F CB 0.672 39.449 39.000 -0.372 0.000 1.126 96 F HN 0.322 nan 8.300 nan 0.000 0.599 97 T N -0.230 114.170 114.554 -0.257 0.000 2.896 97 T HA 0.625 4.975 4.350 0.000 0.000 0.297 97 T C -1.048 173.416 174.700 -0.394 0.000 1.108 97 T CA -0.882 61.067 62.100 -0.251 0.000 1.004 97 T CB 1.891 70.676 68.868 -0.139 0.000 1.159 97 T HN 0.247 nan 8.240 nan 0.000 0.499 98 F N 0.186 120.088 119.950 -0.079 0.000 2.507 98 F HA 0.715 5.242 4.527 0.000 0.000 0.327 98 F C 1.163 176.952 175.800 -0.017 0.000 1.068 98 F CA -0.503 57.460 58.000 -0.062 0.000 0.965 98 F CB 1.835 40.784 39.000 -0.084 0.000 1.192 98 F HN 1.022 nan 8.300 nan 0.000 0.476 99 G N -0.207 108.730 108.800 0.228 0.000 2.562 99 G HA2 0.339 4.299 3.960 0.000 0.000 0.275 99 G HA3 0.339 4.299 3.960 0.000 0.000 0.275 99 G C 0.607 175.661 174.900 0.257 0.000 1.196 99 G CA -0.142 45.053 45.100 0.158 0.000 0.908 99 G HN 0.740 nan 8.290 nan 0.000 0.524 100 S N -0.925 114.880 115.700 0.175 0.000 2.555 100 S HA 0.358 4.828 4.470 0.000 0.000 0.230 100 S C 1.283 175.961 174.600 0.131 0.000 0.978 100 S CA 0.611 58.916 58.200 0.176 0.000 0.934 100 S CB -0.658 62.606 63.200 0.108 0.000 0.766 100 S HN 2.386 nan 8.310 nan 0.000 0.533 101 G N -0.378 108.427 108.800 0.008 0.000 2.721 101 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 101 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 101 G C -0.621 174.202 174.900 -0.128 0.000 1.236 101 G CA -0.480 44.385 45.100 -0.393 0.000 0.786 101 G HN 0.512 nan 8.290 nan 0.000 0.616 102 T N 2.089 116.611 114.554 -0.054 0.000 2.848 102 T HA 0.561 4.911 4.350 0.000 0.000 0.285 102 T C 0.151 174.977 174.700 0.211 0.000 0.995 102 T CA -0.623 61.570 62.100 0.155 0.000 0.970 102 T CB 1.794 70.891 68.868 0.383 0.000 0.976 102 T HN 0.735 nan 8.240 nan 0.000 0.441 103 K N 2.825 123.342 120.400 0.195 0.000 2.172 103 K HA 0.565 4.885 4.320 0.000 0.000 0.276 103 K C -0.973 175.808 176.600 0.302 0.000 1.013 103 K CA -0.792 55.625 56.287 0.218 0.000 0.913 103 K CB 0.770 33.348 32.500 0.130 0.000 1.055 103 K HN 0.349 nan 8.250 nan 0.000 0.461 104 L N 3.629 125.073 121.223 0.369 0.000 2.282 104 L HA 0.360 4.700 4.340 0.000 0.000 0.288 104 L C -1.062 175.928 176.870 0.200 0.000 1.033 104 L CA 0.258 55.289 54.840 0.317 0.000 0.807 104 L CB 1.307 43.643 42.059 0.462 0.000 1.209 104 L HN 0.692 nan 8.230 nan 0.000 0.423 105 E N 5.261 125.545 120.200 0.140 0.000 2.238 105 E HA 0.523 4.873 4.350 0.000 0.000 0.267 105 E C -1.183 175.482 176.600 0.109 0.000 0.887 105 E CA -0.658 55.824 56.400 0.137 0.000 0.769 105 E CB 2.506 32.300 29.700 0.158 0.000 1.187 105 E HN 0.529 nan 8.360 nan 0.000 0.416 106 I N 2.271 122.909 120.570 0.112 0.000 2.404 106 I HA 0.257 4.428 4.170 0.000 0.000 0.293 106 I C -0.303 175.863 176.117 0.082 0.000 0.992 106 I CA -0.792 60.545 61.300 0.061 0.000 1.149 106 I CB 1.472 39.478 38.000 0.010 0.000 1.315 106 I HN 0.215 nan 8.210 nan 0.000 0.446 107 K N 7.155 127.578 120.400 0.039 0.000 2.231 107 K HA 0.328 4.648 4.320 0.000 0.000 0.275 107 K C -0.269 176.224 176.600 -0.177 0.000 1.105 107 K CA -0.542 55.764 56.287 0.031 0.000 0.931 107 K CB 0.640 33.190 32.500 0.083 0.000 1.296 107 K HN 0.566 nan 8.250 nan 0.000 0.446 108 R N 0.759 120.938 120.500 -0.535 0.000 2.606 108 R HA 0.652 4.992 4.340 0.000 0.000 0.249 108 R C -0.239 175.797 176.300 -0.441 0.000 1.127 108 R CA -0.912 54.910 56.100 -0.463 0.000 1.133 108 R CB 0.480 30.501 30.300 -0.464 0.000 1.243 108 R HN 0.321 nan 8.270 nan 0.000 0.558 109 A N 0.897 123.585 122.820 -0.220 0.000 2.425 109 A HA 0.129 4.449 4.320 0.000 0.000 0.242 109 A C -0.493 177.095 177.584 0.006 0.000 1.077 109 A CA -0.422 51.572 52.037 -0.072 0.000 0.781 109 A CB -0.055 18.929 19.000 -0.026 0.000 1.020 109 A HN 0.749 nan 8.150 nan 0.000 0.494 110 D N 0.252 120.743 120.400 0.151 0.000 2.423 110 D HA 0.433 5.073 4.640 0.000 0.000 0.238 110 D C 0.069 176.513 176.300 0.241 0.000 1.142 110 D CA 1.359 55.539 54.000 0.300 0.000 0.884 110 D CB 1.014 41.966 40.800 0.254 0.000 1.199 110 D HN 0.738 nan 8.370 nan 0.000 0.438 111 A N 0.801 123.814 122.820 0.323 0.000 2.427 111 A HA 0.631 4.951 4.320 0.000 0.000 0.298 111 A C -0.458 177.237 177.584 0.185 0.000 1.036 111 A CA -0.705 51.462 52.037 0.217 0.000 0.701 111 A CB 1.457 20.565 19.000 0.181 0.000 1.250 111 A HN 0.540 nan 8.150 nan 0.000 0.412 112 A N 3.946 126.836 122.820 0.117 0.000 2.425 112 A HA 0.679 4.999 4.320 0.000 0.000 0.249 112 A C -2.148 175.442 177.584 0.010 0.000 1.084 112 A CA -1.141 50.917 52.037 0.036 0.000 0.781 112 A CB -0.344 18.693 19.000 0.062 0.000 1.019 112 A HN 0.604 nan 8.150 nan 0.000 0.490 113 P HA 0.178 nan 4.420 nan 0.000 0.275 113 P C -0.492 176.842 177.300 0.055 0.000 1.227 113 P CA 0.044 63.173 63.100 0.050 0.000 0.781 113 P CB 0.739 32.375 31.700 -0.106 0.000 0.906 114 T N 2.347 116.964 114.554 0.104 0.000 2.733 114 T HA 0.278 4.628 4.350 0.000 0.000 0.294 114 T C 0.166 174.925 174.700 0.098 0.000 0.956 114 T CA -0.256 61.894 62.100 0.083 0.000 0.987 114 T CB 0.196 69.118 68.868 0.090 0.000 0.920 114 T HN 0.092 nan 8.240 nan 0.000 0.470 115 V N 3.762 123.707 119.914 0.051 0.000 2.427 115 V HA 0.571 4.691 4.120 0.000 0.000 0.286 115 V C 0.142 176.241 176.094 0.009 0.000 1.034 115 V CA -0.595 61.727 62.300 0.037 0.000 0.893 115 V CB 1.693 33.499 31.823 -0.028 0.000 0.982 115 V HN 0.899 nan 8.190 nan 0.000 0.452 116 S N 4.877 120.589 115.700 0.019 0.000 2.571 116 S HA 0.651 5.121 4.470 0.000 0.000 0.284 116 S C -0.671 173.716 174.600 -0.356 0.000 1.128 116 S CA -0.379 57.720 58.200 -0.169 0.000 0.970 116 S CB 1.788 64.978 63.200 -0.017 0.000 1.039 116 S HN 0.690 nan 8.310 nan 0.000 0.485 117 I N 2.969 123.222 120.570 -0.528 0.000 2.493 117 I HA 0.670 4.840 4.170 0.000 0.000 0.298 117 I C -1.845 173.832 176.117 -0.733 0.000 0.998 117 I CA -1.043 60.028 61.300 -0.382 0.000 1.137 117 I CB 0.857 38.820 38.000 -0.062 0.000 1.310 117 I HN 0.548 nan 8.210 nan 0.000 0.445 118 F N 6.798 126.649 119.950 -0.166 0.000 2.518 118 F HA 0.552 5.080 4.527 0.000 0.000 0.323 118 F C -2.346 173.213 175.800 -0.402 0.000 1.129 118 F CA -2.203 55.624 58.000 -0.288 0.000 0.920 118 F CB 1.368 40.203 39.000 -0.276 0.000 1.160 118 F HN 0.257 nan 8.300 nan 0.000 0.440 119 P HA 0.194 nan 4.420 nan 0.000 0.274 119 P C -2.472 174.646 177.300 -0.304 0.000 1.237 119 P CA -1.124 61.558 63.100 -0.695 0.000 0.793 119 P CB 0.073 31.242 31.700 -0.886 0.000 0.977 120 P HA 0.027 nan 4.420 nan 0.000 0.272 120 P C -0.346 176.839 177.300 -0.193 0.000 1.223 120 P CA 0.047 62.968 63.100 -0.297 0.000 0.784 120 P CB 0.400 31.795 31.700 -0.507 0.000 0.923 121 S N 0.754 116.367 115.700 -0.146 0.000 2.632 121 S HA 0.154 4.624 4.470 0.000 0.000 0.267 121 S C 1.396 175.953 174.600 -0.072 0.000 1.276 121 S CA -0.398 57.746 58.200 -0.093 0.000 0.998 121 S CB 0.355 63.507 63.200 -0.080 0.000 0.953 121 S HN 0.401 nan 8.310 nan 0.000 0.547 122 S N 1.345 117.021 115.700 -0.041 0.000 2.368 122 S HA -0.111 4.359 4.470 0.000 0.000 0.225 122 S C 1.717 176.301 174.600 -0.026 0.000 1.030 122 S CA 1.594 59.781 58.200 -0.021 0.000 0.999 122 S CB -0.615 62.580 63.200 -0.008 0.000 0.844 122 S HN 0.845 nan 8.310 nan 0.000 0.459 123 E N 1.466 121.647 120.200 -0.032 0.000 2.085 123 E HA -0.207 4.143 4.350 0.000 0.000 0.194 123 E C 2.160 178.737 176.600 -0.038 0.000 0.994 123 E CA 1.220 57.602 56.400 -0.031 0.000 0.801 123 E CB -0.228 29.452 29.700 -0.033 0.000 0.743 123 E HN 0.585 nan 8.360 nan 0.000 0.453 124 Q N 0.431 120.197 119.800 -0.056 0.000 2.046 124 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 124 Q C 2.158 178.122 176.000 -0.061 0.000 0.975 124 Q CA 1.059 56.822 55.803 -0.067 0.000 0.836 124 Q CB -0.083 28.597 28.738 -0.098 0.000 0.896 124 Q HN 0.297 nan 8.270 nan 0.000 0.428 125 L N 0.257 121.442 121.223 -0.062 0.000 2.013 125 L HA -0.209 4.131 4.340 0.000 0.000 0.212 125 L C 2.384 179.248 176.870 -0.010 0.000 1.073 125 L CA 1.694 56.513 54.840 -0.035 0.000 0.753 125 L CB -0.737 41.317 42.059 -0.008 0.000 0.890 125 L HN 0.271 nan 8.230 nan 0.000 0.432 126 T N -1.240 113.308 114.554 -0.010 0.000 2.969 126 T HA -0.134 4.216 4.350 0.000 0.000 0.271 126 T C 1.515 176.211 174.700 -0.007 0.000 1.127 126 T CA 1.267 63.365 62.100 -0.004 0.000 1.102 126 T CB -0.142 68.722 68.868 -0.006 0.000 0.855 126 T HN 0.240 nan 8.240 nan 0.000 0.536 127 S N -0.159 115.533 115.700 -0.014 0.000 2.602 127 S HA 0.444 4.914 4.470 0.000 0.000 0.240 127 S C 1.515 176.108 174.600 -0.012 0.000 0.992 127 S CA 0.016 58.207 58.200 -0.014 0.000 0.971 127 S CB 0.519 63.706 63.200 -0.021 0.000 0.855 127 S HN 0.650 nan 8.310 nan 0.000 0.481 128 G N 1.269 110.066 108.800 -0.005 0.000 2.179 128 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 128 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 128 G C 0.203 175.100 174.900 -0.006 0.000 1.010 128 G CA 0.005 45.106 45.100 0.003 0.000 0.736 128 G HN 0.849 nan 8.290 nan 0.000 0.513 129 G N -1.343 107.441 108.800 -0.027 0.000 2.524 129 G HA2 0.911 4.871 3.960 0.000 0.000 0.310 129 G HA3 0.911 4.871 3.960 0.000 0.000 0.310 129 G C -0.567 174.272 174.900 -0.102 0.000 1.279 129 G CA -0.047 45.022 45.100 -0.051 0.000 0.974 129 G HN 1.653 nan 8.290 nan 0.000 0.484 130 A N 0.889 123.623 122.820 -0.143 0.000 2.414 130 A HA 0.758 5.078 4.320 0.000 0.000 0.286 130 A C -0.411 177.005 177.584 -0.280 0.000 1.073 130 A CA -0.504 51.355 52.037 -0.297 0.000 0.727 130 A CB 1.460 20.187 19.000 -0.455 0.000 1.215 130 A HN 0.777 nan 8.150 nan 0.000 0.430 131 S N 1.089 116.624 115.700 -0.276 0.000 2.498 131 S HA 0.557 5.027 4.470 0.000 0.000 0.317 131 S C -0.380 174.080 174.600 -0.233 0.000 1.090 131 S CA -0.483 57.581 58.200 -0.225 0.000 1.089 131 S CB 1.491 64.596 63.200 -0.160 0.000 0.997 131 S HN 0.641 nan 8.310 nan 0.000 0.470 132 V N 4.259 124.040 119.914 -0.222 0.000 2.350 132 V HA 0.416 4.536 4.120 0.000 0.000 0.276 132 V C -0.153 175.955 176.094 0.024 0.000 1.028 132 V CA -0.595 61.655 62.300 -0.082 0.000 0.860 132 V CB 1.261 33.080 31.823 -0.007 0.000 0.990 132 V HN 0.664 nan 8.190 nan 0.000 0.453 133 V N 4.206 124.172 119.914 0.088 0.000 2.483 133 V HA 0.463 4.583 4.120 0.000 0.000 0.295 133 V C -0.085 176.102 176.094 0.155 0.000 1.035 133 V CA -0.463 61.880 62.300 0.071 0.000 0.896 133 V CB 1.767 33.481 31.823 -0.182 0.000 0.986 133 V HN 0.990 nan 8.190 nan 0.000 0.447 134 c N 6.241 124.938 118.600 0.163 0.000 2.396 134 c HA 0.757 5.327 4.570 0.000 0.000 0.321 134 c C -1.024 173.127 174.090 0.103 0.000 1.233 134 c CA -0.613 55.760 56.329 0.073 0.000 1.440 134 c CB 0.200 42.717 42.510 0.011 0.000 2.110 134 c HN 0.664 nan 8.230 nan 0.000 0.473 135 F N 5.954 126.029 119.950 0.209 0.000 2.427 135 F HA 0.607 5.134 4.527 0.000 0.000 0.346 135 F C 0.131 176.000 175.800 0.115 0.000 1.120 135 F CA -1.186 56.917 58.000 0.172 0.000 1.033 135 F CB 1.307 40.449 39.000 0.235 0.000 1.126 135 F HN 0.340 nan 8.300 nan 0.000 0.462 136 L N 4.557 125.978 121.223 0.331 0.000 2.337 136 L HA 0.440 4.780 4.340 0.000 0.000 0.269 136 L C -0.577 176.530 176.870 0.394 0.000 1.018 136 L CA -0.283 54.711 54.840 0.256 0.000 0.876 136 L CB 0.642 42.780 42.059 0.131 0.000 1.236 136 L HN 0.610 nan 8.230 nan 0.000 0.436 137 N N 3.061 121.938 118.700 0.296 0.000 2.417 137 N HA 0.322 5.062 4.740 0.000 0.000 0.300 137 N C -0.357 175.258 175.510 0.176 0.000 1.102 137 N CA -0.884 52.285 53.050 0.197 0.000 0.886 137 N CB 1.043 39.586 38.487 0.092 0.000 1.203 137 N HN 0.499 nan 8.380 nan 0.000 0.496 138 N N 1.141 119.860 118.700 0.031 0.000 2.696 138 N HA -0.190 4.550 4.740 0.000 0.000 0.256 138 N C -1.250 174.307 175.510 0.080 0.000 1.031 138 N CA 0.866 53.913 53.050 -0.004 0.000 0.730 138 N CB -1.177 37.323 38.487 0.022 0.000 0.894 138 N HN 0.385 nan 8.380 nan 0.000 0.544 139 F N -0.993 119.014 119.950 0.095 0.000 2.557 139 F HA 0.826 5.353 4.527 0.000 0.000 0.336 139 F C -0.357 175.604 175.800 0.269 0.000 1.058 139 F CA -1.342 56.679 58.000 0.036 0.000 0.988 139 F CB 1.091 39.949 39.000 -0.237 0.000 1.275 139 F HN 0.030 nan 8.300 nan 0.000 0.488 140 Y N 0.950 121.504 120.300 0.423 0.000 2.424 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 140 Y C -3.083 173.108 175.900 0.486 0.000 1.174 140 Y CA -2.460 55.895 58.100 0.424 0.000 1.060 140 Y CB 2.052 40.674 38.460 0.271 0.000 1.314 140 Y HN 0.433 nan 8.280 nan 0.000 0.439 141 P HA 0.094 nan 4.420 nan 0.000 0.272 141 P C -0.141 177.087 177.300 -0.119 0.000 1.254 141 P CA 0.127 62.896 63.100 -0.551 0.000 0.795 141 P CB 0.649 32.133 31.700 -0.361 0.000 1.022 142 K N -0.282 119.794 120.400 -0.539 0.000 2.439 142 K HA -0.007 4.313 4.320 0.000 0.000 0.197 142 K C -0.296 176.335 176.600 0.051 0.000 1.041 142 K CA 0.854 56.884 56.287 -0.429 0.000 0.970 142 K CB -0.384 31.395 32.500 -1.201 0.000 0.773 142 K HN 0.295 nan 8.250 nan 0.000 0.479 143 D N 1.876 122.247 120.400 -0.048 0.000 2.371 143 D HA 0.203 4.843 4.640 0.000 0.000 0.256 143 D C -0.282 176.032 176.300 0.023 0.000 1.193 143 D CA 0.396 54.371 54.000 -0.042 0.000 0.881 143 D CB 1.149 41.877 40.800 -0.120 0.000 1.143 143 D HN 0.258 nan 8.370 nan 0.000 0.473 144 I N 0.337 120.927 120.570 0.034 0.000 2.882 144 I HA 0.324 4.494 4.170 0.000 0.000 0.298 144 I C -1.447 174.697 176.117 0.044 0.000 1.462 144 I CA -0.338 60.951 61.300 -0.018 0.000 1.000 144 I CB 1.892 39.710 38.000 -0.302 0.000 1.340 144 I HN 0.398 nan 8.210 nan 0.000 0.462 145 N N 4.374 123.079 118.700 0.008 0.000 2.258 145 N HA 0.755 5.495 4.740 0.000 0.000 0.299 145 N C -1.935 173.578 175.510 0.005 0.000 1.047 145 N CA -0.339 52.737 53.050 0.044 0.000 0.814 145 N CB 2.666 41.169 38.487 0.026 0.000 1.413 145 N HN 0.469 nan 8.380 nan 0.000 0.478 146 V N 0.837 120.769 119.914 0.031 0.000 2.628 146 V HA 0.805 4.925 4.120 0.000 0.000 0.306 146 V C -0.469 175.614 176.094 -0.018 0.000 1.045 146 V CA -0.639 61.638 62.300 -0.038 0.000 0.905 146 V CB 1.556 33.355 31.823 -0.040 0.000 0.997 146 V HN 0.945 nan 8.190 nan 0.000 0.436 147 K N 5.273 125.606 120.400 -0.112 0.000 2.427 147 K HA 0.454 4.774 4.320 0.000 0.000 0.252 147 K C -2.000 174.514 176.600 -0.145 0.000 0.931 147 K CA -0.630 55.633 56.287 -0.040 0.000 0.793 147 K CB 1.669 34.155 32.500 -0.023 0.000 1.211 147 K HN 0.698 nan 8.250 nan 0.000 0.426 148 W N 3.022 124.327 121.300 0.009 0.000 2.551 148 W HA 0.451 5.111 4.660 0.000 0.000 0.330 148 W C -0.308 176.199 176.519 -0.020 0.000 1.063 148 W CA -0.494 56.857 57.345 0.009 0.000 1.222 148 W CB 1.622 31.099 29.460 0.028 0.000 1.349 148 W HN 0.271 nan 8.180 nan 0.000 0.536 149 K N 3.763 124.283 120.400 0.200 0.000 2.482 149 K HA 0.543 4.863 4.320 0.000 0.000 0.251 149 K C -1.154 175.434 176.600 -0.019 0.000 0.936 149 K CA -0.808 55.511 56.287 0.053 0.000 0.791 149 K CB 2.181 34.672 32.500 -0.014 0.000 1.213 149 K HN 0.353 nan 8.250 nan 0.000 0.428 150 I N 2.899 123.377 120.570 -0.153 0.000 2.382 150 I HA 0.120 4.290 4.170 0.000 0.000 0.286 150 I C -0.495 175.413 176.117 -0.348 0.000 1.002 150 I CA -0.431 60.623 61.300 -0.410 0.000 1.135 150 I CB 1.443 39.074 38.000 -0.615 0.000 1.288 150 I HN 0.684 nan 8.210 nan 0.000 0.448 151 D N 5.590 125.798 120.400 -0.320 0.000 2.708 151 D HA -0.192 4.448 4.640 0.000 0.000 0.236 151 D C 1.159 177.384 176.300 -0.125 0.000 1.146 151 D CA 1.553 55.439 54.000 -0.190 0.000 0.662 151 D CB -0.782 39.937 40.800 -0.136 0.000 1.059 151 D HN 1.151 nan 8.370 nan 0.000 0.428 152 G N -1.377 107.355 108.800 -0.113 0.000 2.267 152 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 152 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 152 G C 0.444 175.306 174.900 -0.063 0.000 0.998 152 G CA 0.559 45.614 45.100 -0.075 0.000 0.620 152 G HN 0.580 nan 8.290 nan 0.000 0.529 153 S N 0.793 116.446 115.700 -0.077 0.000 2.480 153 S HA 0.498 4.968 4.470 0.000 0.000 0.286 153 S C 0.151 174.725 174.600 -0.043 0.000 1.180 153 S CA -0.414 57.752 58.200 -0.056 0.000 1.075 153 S CB 1.917 65.081 63.200 -0.060 0.000 0.996 153 S HN 0.526 nan 8.310 nan 0.000 0.487 154 E N 1.592 121.783 120.200 -0.014 0.000 2.442 154 E HA 0.041 4.391 4.350 0.000 0.000 0.262 154 E C -0.103 176.511 176.600 0.023 0.000 1.004 154 E CA 0.046 56.456 56.400 0.017 0.000 0.928 154 E CB 0.452 30.165 29.700 0.022 0.000 0.937 154 E HN 0.306 nan 8.360 nan 0.000 0.446 155 R N 2.608 123.150 120.500 0.070 0.000 2.532 155 R HA 0.169 4.509 4.340 0.000 0.000 0.297 155 R C -0.468 175.888 176.300 0.094 0.000 0.984 155 R CA -0.099 56.036 56.100 0.057 0.000 0.884 155 R CB 1.113 31.438 30.300 0.041 0.000 1.182 155 R HN 0.651 nan 8.270 nan 0.000 0.442 156 Q N 1.369 121.201 119.800 0.054 0.000 2.245 156 Q HA 0.240 4.580 4.340 0.000 0.000 0.250 156 Q C -0.100 175.914 176.000 0.024 0.000 0.830 156 Q CA -0.285 55.555 55.803 0.061 0.000 0.950 156 Q CB 0.675 29.449 28.738 0.060 0.000 1.124 156 Q HN 0.476 nan 8.270 nan 0.000 0.502 157 N N 0.548 119.250 118.700 0.003 0.000 2.514 157 N HA 0.108 4.848 4.740 0.000 0.000 0.277 157 N C 0.567 176.050 175.510 -0.045 0.000 1.126 157 N CA 1.337 54.381 53.050 -0.010 0.000 0.978 157 N CB 1.119 39.605 38.487 -0.001 0.000 1.106 157 N HN 0.374 nan 8.380 nan 0.000 0.461 158 G N 1.758 110.531 108.800 -0.045 0.000 2.143 158 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 158 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 158 G C -0.276 174.544 174.900 -0.133 0.000 0.991 158 G CA 0.312 45.366 45.100 -0.077 0.000 0.689 158 G HN 0.512 nan 8.290 nan 0.000 0.522 159 V N 1.261 121.108 119.914 -0.113 0.000 2.394 159 V HA 0.692 4.812 4.120 0.000 0.000 0.282 159 V C 0.518 176.589 176.094 -0.038 0.000 1.031 159 V CA -0.506 61.712 62.300 -0.136 0.000 0.881 159 V CB 1.688 33.462 31.823 -0.082 0.000 0.982 159 V HN 0.295 nan 8.190 nan 0.000 0.451 160 L N 5.430 126.627 121.223 -0.043 0.000 2.381 160 L HA 0.602 4.942 4.340 0.000 0.000 0.274 160 L C -0.513 176.334 176.870 -0.038 0.000 0.988 160 L CA -0.527 54.305 54.840 -0.012 0.000 0.824 160 L CB 2.058 44.106 42.059 -0.017 0.000 1.263 160 L HN 0.582 nan 8.230 nan 0.000 0.410 161 N N 1.318 119.961 118.700 -0.096 0.000 2.443 161 N HA 0.525 5.265 4.740 0.000 0.000 0.293 161 N C -1.009 174.183 175.510 -0.529 0.000 1.159 161 N CA -0.457 52.368 53.050 -0.376 0.000 0.904 161 N CB 2.296 40.414 38.487 -0.616 0.000 1.214 161 N HN 0.398 nan 8.380 nan 0.000 0.513 162 S N 0.453 115.756 115.700 -0.661 0.000 2.575 162 S HA 0.551 5.021 4.470 0.000 0.000 0.278 162 S C -1.800 172.599 174.600 -0.335 0.000 1.139 162 S CA -0.757 57.252 58.200 -0.317 0.000 0.954 162 S CB 0.584 63.747 63.200 -0.063 0.000 1.054 162 S HN 0.410 nan 8.310 nan 0.000 0.483 163 W N 3.518 124.896 121.300 0.131 0.000 2.632 163 W HA 0.360 5.020 4.660 0.000 0.000 0.328 163 W C 0.625 177.214 176.519 0.117 0.000 1.044 163 W CA -0.853 56.583 57.345 0.151 0.000 1.225 163 W CB 1.661 31.220 29.460 0.164 0.000 1.396 163 W HN 0.754 nan 8.180 nan 0.000 0.499 164 T N -1.116 113.616 114.554 0.297 0.000 2.847 164 T HA 0.260 4.610 4.350 0.000 0.000 0.279 164 T C -0.214 174.606 174.700 0.199 0.000 0.984 164 T CA -0.320 61.883 62.100 0.171 0.000 0.988 164 T CB 1.645 70.547 68.868 0.057 0.000 1.040 164 T HN 0.182 nan 8.240 nan 0.000 0.528 165 D N -0.095 120.364 120.400 0.099 0.000 2.423 165 D HA 0.235 4.875 4.640 0.000 0.000 0.255 165 D C 0.116 176.333 176.300 -0.139 0.000 1.174 165 D CA -0.349 53.695 54.000 0.074 0.000 1.008 165 D CB 0.526 41.355 40.800 0.047 0.000 1.101 165 D HN 0.689 nan 8.370 nan 0.000 0.516 166 Q N 0.790 120.399 119.800 -0.319 0.000 2.286 166 Q HA -0.031 4.309 4.340 0.000 0.000 0.290 166 Q C -0.895 174.904 176.000 -0.336 0.000 1.049 166 Q CA 0.012 55.390 55.803 -0.710 0.000 0.923 166 Q CB 0.507 28.932 28.738 -0.521 0.000 1.183 166 Q HN 0.345 nan 8.270 nan 0.000 0.383 167 D N 1.404 121.606 120.400 -0.330 0.000 2.371 167 D HA -0.009 4.631 4.640 0.000 0.000 0.256 167 D C 0.569 176.800 176.300 -0.115 0.000 1.193 167 D CA 0.185 54.080 54.000 -0.175 0.000 0.881 167 D CB 0.819 41.527 40.800 -0.154 0.000 1.143 167 D HN 0.546 nan 8.370 nan 0.000 0.473 168 S N 1.915 117.574 115.700 -0.069 0.000 2.660 168 S HA -0.043 4.427 4.470 0.000 0.000 0.228 168 S C 1.638 176.223 174.600 -0.026 0.000 0.966 168 S CA 0.672 58.854 58.200 -0.031 0.000 0.940 168 S CB -0.168 63.026 63.200 -0.009 0.000 0.773 168 S HN 0.505 nan 8.310 nan 0.000 0.535 169 K N 1.658 122.033 120.400 -0.042 0.000 2.287 169 K HA 0.165 4.486 4.320 0.000 0.000 0.199 169 K C 1.191 177.769 176.600 -0.036 0.000 1.061 169 K CA 0.895 57.162 56.287 -0.033 0.000 0.976 169 K CB -0.348 32.131 32.500 -0.035 0.000 0.898 169 K HN 0.696 nan 8.250 nan 0.000 0.492 170 D N -2.681 117.687 120.400 -0.053 0.000 2.563 170 D HA 0.129 4.769 4.640 0.000 0.000 0.256 170 D C -0.076 176.183 176.300 -0.069 0.000 1.400 170 D CA 0.652 54.621 54.000 -0.052 0.000 0.800 170 D CB -0.164 40.611 40.800 -0.041 0.000 1.145 170 D HN 0.053 nan 8.370 nan 0.000 0.501 171 S N -0.602 115.046 115.700 -0.087 0.000 3.380 171 S HA -0.187 4.283 4.470 0.000 0.000 0.300 171 S C 0.694 175.246 174.600 -0.080 0.000 1.255 171 S CA 1.331 59.471 58.200 -0.100 0.000 0.963 171 S CB -2.434 60.711 63.200 -0.092 0.000 1.106 171 S HN 0.899 nan 8.310 nan 0.000 0.629 172 T N -1.522 112.973 114.554 -0.099 0.000 2.884 172 T HA 0.766 5.116 4.350 0.000 0.000 0.277 172 T C -0.299 174.229 174.700 -0.286 0.000 0.976 172 T CA -0.579 61.514 62.100 -0.012 0.000 0.956 172 T CB 0.970 69.830 68.868 -0.014 0.000 1.113 172 T HN 0.152 nan 8.240 nan 0.000 0.554 173 Y N -1.057 119.044 120.300 -0.332 0.000 2.602 173 Y HA 0.710 5.260 4.550 0.000 0.000 0.342 173 Y C 0.355 175.753 175.900 -0.837 0.000 1.029 173 Y CA -0.904 56.892 58.100 -0.507 0.000 1.080 173 Y CB 2.626 40.760 38.460 -0.543 0.000 1.284 173 Y HN 0.829 nan 8.280 nan 0.000 0.485 174 S N 2.152 117.681 115.700 -0.286 0.000 2.588 174 S HA 0.728 5.198 4.470 0.000 0.000 0.275 174 S C -1.534 173.190 174.600 0.207 0.000 1.130 174 S CA -0.863 57.294 58.200 -0.071 0.000 0.855 174 S CB 2.203 65.373 63.200 -0.049 0.000 1.116 174 S HN 0.607 nan 8.310 nan 0.000 0.472 175 M N 2.467 122.263 119.600 0.326 0.000 2.465 175 M HA 0.517 4.997 4.480 0.000 0.000 0.284 175 M C -1.727 174.649 176.300 0.127 0.000 1.212 175 M CA -0.421 54.970 55.300 0.151 0.000 0.910 175 M CB 2.118 34.795 32.600 0.128 0.000 1.725 175 M HN 0.818 nan 8.290 nan 0.000 0.477 176 S N 1.848 117.562 115.700 0.023 0.000 2.513 176 S HA 0.755 5.225 4.470 0.000 0.000 0.299 176 S C -0.987 173.636 174.600 0.039 0.000 1.087 176 S CA -0.612 57.705 58.200 0.195 0.000 1.012 176 S CB 1.966 65.354 63.200 0.312 0.000 1.044 176 S HN 0.679 nan 8.310 nan 0.000 0.485 177 S N 1.497 117.293 115.700 0.159 0.000 2.605 177 S HA 0.676 5.146 4.470 0.000 0.000 0.308 177 S C -1.105 173.684 174.600 0.315 0.000 1.113 177 S CA -0.416 57.921 58.200 0.229 0.000 1.049 177 S CB 1.080 64.509 63.200 0.382 0.000 1.001 177 S HN 0.818 nan 8.310 nan 0.000 0.480 178 T N 5.145 119.764 114.554 0.109 0.000 2.809 178 T HA 0.437 4.787 4.350 0.000 0.000 0.284 178 T C -1.041 173.490 174.700 -0.281 0.000 0.992 178 T CA -0.411 61.663 62.100 -0.043 0.000 0.957 178 T CB 1.066 69.906 68.868 -0.045 0.000 0.942 178 T HN 0.521 nan 8.240 nan 0.000 0.439 179 L N 4.367 125.242 121.223 -0.580 0.000 2.262 179 L HA 0.549 4.889 4.340 0.000 0.000 0.288 179 L C -0.269 176.379 176.870 -0.369 0.000 1.035 179 L CA 0.119 54.547 54.840 -0.686 0.000 0.820 179 L CB 0.692 41.993 42.059 -1.263 0.000 1.204 179 L HN 0.562 nan 8.230 nan 0.000 0.424 180 T N 6.763 121.175 114.554 -0.236 0.000 2.758 180 T HA 0.639 4.989 4.350 0.000 0.000 0.285 180 T C -0.186 174.456 174.700 -0.097 0.000 0.981 180 T CA -0.283 61.725 62.100 -0.154 0.000 0.965 180 T CB 0.612 69.414 68.868 -0.111 0.000 0.927 180 T HN 0.448 nan 8.240 nan 0.000 0.448 181 L N 2.284 123.468 121.223 -0.066 0.000 2.333 181 L HA 0.621 4.961 4.340 0.000 0.000 0.263 181 L C 0.960 177.842 176.870 0.020 0.000 1.014 181 L CA -1.355 53.494 54.840 0.015 0.000 0.820 181 L CB 2.050 44.180 42.059 0.119 0.000 1.352 181 L HN 0.630 nan 8.230 nan 0.000 0.421 182 T N -2.901 111.683 114.554 0.050 0.000 2.860 182 T HA 0.088 4.439 4.350 0.000 0.000 0.299 182 T C 0.901 175.652 174.700 0.085 0.000 1.045 182 T CA -0.446 61.681 62.100 0.044 0.000 1.071 182 T CB 1.303 70.197 68.868 0.043 0.000 0.985 182 T HN 0.748 nan 8.240 nan 0.000 0.537 183 K N 0.811 121.252 120.400 0.068 0.000 2.074 183 K HA -0.226 4.094 4.320 0.000 0.000 0.209 183 K C 1.483 178.175 176.600 0.154 0.000 1.048 183 K CA 2.208 58.564 56.287 0.115 0.000 0.926 183 K CB -0.424 32.119 32.500 0.072 0.000 0.713 183 K HN 0.696 nan 8.250 nan 0.000 0.444 184 D N 0.282 120.739 120.400 0.094 0.000 2.104 184 D HA -0.187 4.453 4.640 0.000 0.000 0.194 184 D C 1.829 178.176 176.300 0.078 0.000 0.994 184 D CA 1.509 55.550 54.000 0.068 0.000 0.830 184 D CB -0.121 40.703 40.800 0.039 0.000 0.959 184 D HN 0.338 nan 8.370 nan 0.000 0.452 185 E N -0.472 119.795 120.200 0.111 0.000 2.058 185 E HA -0.238 4.112 4.350 0.000 0.000 0.194 185 E C 1.952 178.705 176.600 0.255 0.000 0.997 185 E CA 0.980 57.469 56.400 0.149 0.000 0.801 185 E CB -0.528 29.274 29.700 0.170 0.000 0.746 185 E HN 0.429 nan 8.360 nan 0.000 0.450 186 Y N 1.362 121.760 120.300 0.164 0.000 2.256 186 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 186 Y C 1.761 177.796 175.900 0.226 0.000 1.155 186 Y CA 1.994 60.236 58.100 0.237 0.000 1.203 186 Y CB -0.004 38.511 38.460 0.091 0.000 0.980 186 Y HN 0.088 nan 8.280 nan 0.000 0.530 187 E N 0.623 120.844 120.200 0.034 0.000 2.152 187 E HA -0.170 4.180 4.350 0.000 0.000 0.192 187 E C 1.826 178.349 176.600 -0.129 0.000 0.983 187 E CA 1.301 57.653 56.400 -0.081 0.000 0.818 187 E CB -0.394 29.305 29.700 -0.002 0.000 0.758 187 E HN 0.698 nan 8.360 nan 0.000 0.467 188 R N 0.694 121.086 120.500 -0.179 0.000 2.346 188 R HA 0.068 4.408 4.340 0.000 0.000 0.225 188 R C 0.068 176.022 176.300 -0.577 0.000 0.987 188 R CA 0.274 56.169 56.100 -0.342 0.000 1.106 188 R CB -0.070 30.000 30.300 -0.382 0.000 1.090 188 R HN 0.047 nan 8.270 nan 0.000 0.502 189 H N -0.506 118.504 119.070 -0.100 0.000 2.928 189 H HA 0.203 4.759 4.556 0.000 0.000 0.371 189 H C -0.523 174.693 175.328 -0.186 0.000 1.186 189 H CA -0.961 54.979 56.048 -0.181 0.000 1.134 189 H CB 2.008 31.590 29.762 -0.301 0.000 1.824 189 H HN 0.043 nan 8.280 nan 0.000 0.554 190 N N 0.284 118.935 118.700 -0.083 0.000 2.622 190 N HA -0.041 4.699 4.740 0.000 0.000 0.213 190 N C -0.108 175.324 175.510 -0.130 0.000 1.037 190 N CA 0.224 53.225 53.050 -0.083 0.000 0.999 190 N CB 0.546 38.993 38.487 -0.067 0.000 1.342 190 N HN 0.483 nan 8.380 nan 0.000 0.465 191 S N -0.303 115.251 115.700 -0.242 0.000 2.489 191 S HA 0.449 4.919 4.470 0.000 0.000 0.291 191 S C -1.298 173.027 174.600 -0.458 0.000 1.151 191 S CA -0.671 57.366 58.200 -0.273 0.000 1.082 191 S CB 1.058 64.153 63.200 -0.176 0.000 1.019 191 S HN 0.221 nan 8.310 nan 0.000 0.492 192 Y N 1.011 121.056 120.300 -0.426 0.000 2.376 192 Y HA 0.635 5.185 4.550 0.000 0.000 0.340 192 Y C 0.638 176.455 175.900 -0.139 0.000 0.965 192 Y CA -0.555 57.409 58.100 -0.226 0.000 1.078 192 Y CB 2.404 40.733 38.460 -0.219 0.000 1.193 192 Y HN 0.943 nan 8.280 nan 0.000 0.452 193 T N -0.266 114.353 114.554 0.108 0.000 2.900 193 T HA 0.548 4.898 4.350 0.000 0.000 0.295 193 T C -1.323 173.245 174.700 -0.219 0.000 1.044 193 T CA -0.746 61.337 62.100 -0.027 0.000 0.995 193 T CB 1.374 70.202 68.868 -0.067 0.000 1.072 193 T HN 0.796 nan 8.240 nan 0.000 0.473 194 c N 3.621 121.979 118.600 -0.403 0.000 2.319 194 c HA 0.685 5.255 4.570 0.000 0.000 0.323 194 c C -0.490 173.359 174.090 -0.401 0.000 1.277 194 c CA -0.293 55.589 56.329 -0.744 0.000 1.517 194 c CB -0.347 41.652 42.510 -0.852 0.000 2.206 194 c HN 0.982 nan 8.230 nan 0.000 0.486 195 E N 4.113 124.101 120.200 -0.354 0.000 2.176 195 E HA 0.619 4.969 4.350 0.000 0.000 0.267 195 E C -0.777 175.718 176.600 -0.175 0.000 0.893 195 E CA -0.396 55.883 56.400 -0.202 0.000 0.761 195 E CB 1.964 31.582 29.700 -0.137 0.000 1.133 195 E HN 0.787 nan 8.360 nan 0.000 0.409 196 A N 2.572 125.312 122.820 -0.133 0.000 2.303 196 A HA 0.540 4.860 4.320 0.000 0.000 0.320 196 A C -0.411 177.131 177.584 -0.070 0.000 1.192 196 A CA -0.601 51.368 52.037 -0.113 0.000 0.821 196 A CB 1.193 20.115 19.000 -0.131 0.000 1.188 196 A HN 0.474 nan 8.150 nan 0.000 0.492 197 T N 3.247 117.770 114.554 -0.052 0.000 2.770 197 T HA 0.507 4.857 4.350 0.000 0.000 0.283 197 T C -0.687 174.022 174.700 0.015 0.000 0.988 197 T CA -0.055 62.033 62.100 -0.020 0.000 0.957 197 T CB 0.213 69.066 68.868 -0.025 0.000 0.930 197 T HN 0.692 nan 8.240 nan 0.000 0.443 198 H N 2.060 121.075 119.070 -0.092 0.000 2.894 198 H HA 0.290 4.846 4.556 0.000 0.000 0.367 198 H C 0.829 176.131 175.328 -0.043 0.000 1.144 198 H CA -0.678 55.313 56.048 -0.095 0.000 1.180 198 H CB 1.863 31.547 29.762 -0.130 0.000 1.758 198 H HN 0.621 nan 8.280 nan 0.000 0.541 199 K N 1.532 121.614 120.400 -0.530 0.000 2.242 199 K HA -0.173 4.147 4.320 0.000 0.000 0.206 199 K C 1.155 177.688 176.600 -0.111 0.000 1.045 199 K CA 2.337 58.436 56.287 -0.313 0.000 0.930 199 K CB -0.021 32.252 32.500 -0.379 0.000 0.726 199 K HN 0.648 nan 8.250 nan 0.000 0.462 200 T N -2.372 112.210 114.554 0.047 0.000 3.072 200 T HA -0.009 4.341 4.350 0.000 0.000 0.266 200 T C 0.783 175.545 174.700 0.103 0.000 1.127 200 T CA 0.472 62.675 62.100 0.171 0.000 1.107 200 T CB 0.088 69.158 68.868 0.338 0.000 0.910 200 T HN 0.115 nan 8.240 nan 0.000 0.513 201 S N 0.282 116.026 115.700 0.073 0.000 2.543 201 S HA 0.428 4.898 4.470 0.000 0.000 0.271 201 S C 0.996 175.606 174.600 0.017 0.000 1.148 201 S CA -0.098 58.127 58.200 0.042 0.000 0.914 201 S CB 1.613 64.840 63.200 0.046 0.000 1.096 201 S HN 0.363 nan 8.310 nan 0.000 0.471 202 T N 1.268 115.827 114.554 0.007 0.000 2.915 202 T HA 0.097 4.447 4.350 0.000 0.000 0.269 202 T C 0.762 175.460 174.700 -0.004 0.000 1.071 202 T CA 0.761 62.860 62.100 -0.002 0.000 1.132 202 T CB -0.255 68.611 68.868 -0.003 0.000 0.878 202 T HN 0.420 nan 8.240 nan 0.000 0.479 203 S N 3.295 118.994 115.700 -0.001 0.000 2.541 203 S HA 0.533 5.003 4.470 0.000 0.000 0.283 203 S C -2.437 172.159 174.600 -0.007 0.000 1.196 203 S CA -1.288 56.908 58.200 -0.006 0.000 1.062 203 S CB 1.422 64.619 63.200 -0.005 0.000 1.009 203 S HN 0.377 nan 8.310 nan 0.000 0.502 204 P HA 0.320 nan 4.420 nan 0.000 0.277 204 P C -0.946 176.335 177.300 -0.032 0.000 1.240 204 P CA -0.395 62.689 63.100 -0.027 0.000 0.798 204 P CB 0.571 32.248 31.700 -0.038 0.000 0.979 205 I N 2.372 122.918 120.570 -0.040 0.000 2.325 205 I HA 0.205 4.375 4.170 0.000 0.000 0.291 205 I C 0.700 176.777 176.117 -0.068 0.000 1.019 205 I CA -0.751 60.522 61.300 -0.044 0.000 1.302 205 I CB 1.349 39.324 38.000 -0.041 0.000 1.401 205 I HN 0.156 nan 8.210 nan 0.000 0.485 206 V N 4.567 124.443 119.914 -0.063 0.000 2.769 206 V HA 0.700 4.820 4.120 0.000 0.000 0.312 206 V C -0.752 175.299 176.094 -0.073 0.000 1.061 206 V CA -0.611 61.640 62.300 -0.082 0.000 0.931 206 V CB 2.069 33.850 31.823 -0.069 0.000 1.010 206 V HN 0.578 nan 8.190 nan 0.000 0.433 207 K N 2.936 123.281 120.400 -0.091 0.000 2.513 207 K HA 0.734 5.054 4.320 0.000 0.000 0.251 207 K C -1.078 175.501 176.600 -0.035 0.000 0.939 207 K CA -0.330 55.918 56.287 -0.065 0.000 0.793 207 K CB 2.239 34.685 32.500 -0.089 0.000 1.241 207 K HN 0.946 nan 8.250 nan 0.000 0.431 208 S N 1.290 117.003 115.700 0.021 0.000 2.732 208 S HA 0.835 5.305 4.470 0.000 0.000 0.293 208 S C -1.238 173.479 174.600 0.194 0.000 1.159 208 S CA -0.888 57.350 58.200 0.063 0.000 0.847 208 S CB 1.398 64.591 63.200 -0.011 0.000 1.169 208 S HN 0.550 nan 8.310 nan 0.000 0.501 209 F N -0.663 119.333 119.950 0.076 0.000 2.690 209 F HA 0.664 5.191 4.527 0.000 0.000 0.311 209 F C -1.864 174.020 175.800 0.139 0.000 1.111 209 F CA -0.920 57.128 58.000 0.080 0.000 1.003 209 F CB 0.552 39.591 39.000 0.065 0.000 1.283 209 F HN 0.373 nan 8.300 nan 0.000 0.442 210 N N 2.414 121.210 118.700 0.158 0.000 2.426 210 N HA 0.374 5.114 4.740 0.000 0.000 0.275 210 N C 0.796 176.454 175.510 0.247 0.000 1.019 210 N CA -0.765 52.329 53.050 0.074 0.000 0.941 210 N CB 1.874 40.397 38.487 0.060 0.000 1.123 210 N HN 0.806 nan 8.380 nan 0.000 0.486 211 R N 1.892 122.503 120.500 0.185 0.000 2.211 211 R HA -0.172 4.168 4.340 0.000 0.000 0.240 211 R C 0.667 177.066 176.300 0.165 0.000 1.144 211 R CA 1.428 57.672 56.100 0.240 0.000 0.992 211 R CB -0.373 29.924 30.300 -0.005 0.000 0.869 211 R HN 0.728 nan 8.270 nan 0.000 0.462 212 N N 0.000 118.765 118.700 0.109 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.097 53.050 0.078 0.000 0.885 212 N CB 0.000 38.512 38.487 0.042 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667