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 3ae3_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.704 174.700 0.006 0.000 1.109 6 T CA 0.000 62.104 62.100 0.007 0.000 1.349 6 T CB 0.000 68.873 68.868 0.008 0.000 0.612 7 T N 2.113 116.673 114.554 0.009 0.000 2.847 7 T HA 0.709 5.059 4.350 -0.001 0.000 0.279 7 T C 1.910 176.615 174.700 0.008 0.000 0.984 7 T CA -0.054 62.051 62.100 0.008 0.000 0.988 7 T CB 1.041 69.915 68.868 0.011 0.000 1.040 7 T HN 0.937 nan 8.240 nan 0.000 0.528 8 A N 0.562 123.385 122.820 0.005 0.000 1.969 8 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 8 A C 2.271 179.862 177.584 0.013 0.000 1.169 8 A CA 1.799 53.837 52.037 0.001 0.000 0.635 8 A CB -0.885 18.112 19.000 -0.004 0.000 0.810 8 A HN 0.862 nan 8.150 nan 0.000 0.445 9 K N 0.240 120.653 120.400 0.022 0.000 2.103 9 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 9 K C 1.774 178.406 176.600 0.053 0.000 1.052 9 K CA 1.707 58.017 56.287 0.039 0.000 0.945 9 K CB -0.217 32.303 32.500 0.034 0.000 0.722 9 K HN 0.593 nan 8.250 nan 0.000 0.443 10 E N 0.151 120.376 120.200 0.042 0.000 2.150 10 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 10 E C 1.786 178.418 176.600 0.054 0.000 0.985 10 E CA 1.047 57.475 56.400 0.047 0.000 0.814 10 E CB 0.041 29.761 29.700 0.033 0.000 0.752 10 E HN 0.386 nan 8.360 nan 0.000 0.466 11 E N 0.233 120.456 120.200 0.039 0.000 2.110 11 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 11 E C 2.000 178.633 176.600 0.056 0.000 0.988 11 E CA 1.007 57.427 56.400 0.033 0.000 0.804 11 E CB -0.007 29.694 29.700 0.002 0.000 0.745 11 E HN 0.308 nan 8.360 nan 0.000 0.458 12 M N 0.167 119.809 119.600 0.069 0.000 2.156 12 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 12 M C 2.216 178.685 176.300 0.283 0.000 1.067 12 M CA 0.909 56.283 55.300 0.124 0.000 1.131 12 M CB 0.023 32.711 32.600 0.147 0.000 1.368 12 M HN -0.052 nan 8.290 nan 0.000 0.416 13 E N 0.886 121.223 120.200 0.228 0.000 2.085 13 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 13 E C 1.964 178.681 176.600 0.195 0.000 0.994 13 E CA 1.439 57.978 56.400 0.230 0.000 0.801 13 E CB -0.074 29.708 29.700 0.137 0.000 0.743 13 E HN 0.478 nan 8.360 nan 0.000 0.453 14 R N -0.807 119.771 120.500 0.131 0.000 2.236 14 R HA -0.047 4.293 4.340 -0.001 0.000 0.208 14 R C 2.154 178.491 176.300 0.062 0.000 1.036 14 R CA 0.475 56.624 56.100 0.082 0.000 1.001 14 R CB -0.208 30.125 30.300 0.055 0.000 0.896 14 R HN 0.138 nan 8.270 nan 0.000 0.464 15 F N -0.444 119.444 119.950 -0.104 0.000 2.163 15 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 15 F C 1.330 176.966 175.800 -0.274 0.000 1.094 15 F CA 1.210 59.048 58.000 -0.269 0.000 1.290 15 F CB -0.087 38.628 39.000 -0.475 0.000 1.017 15 F HN -0.061 nan 8.300 nan 0.000 0.483 16 W N 0.932 122.255 121.300 0.039 0.000 2.443 16 W HA -0.024 4.636 4.660 -0.000 0.000 0.296 16 W C 2.434 178.893 176.519 -0.102 0.000 1.202 16 W CA 0.890 58.195 57.345 -0.068 0.000 1.312 16 W CB -0.697 28.816 29.460 0.089 0.000 1.120 16 W HN -0.062 nan 8.180 nan 0.000 0.536 17 N N 0.770 119.566 118.700 0.160 0.000 2.120 17 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 17 N C 1.769 177.279 175.510 -0.001 0.000 1.024 17 N CA 1.335 54.429 53.050 0.074 0.000 0.852 17 N CB -0.284 38.242 38.487 0.066 0.000 1.003 17 N HN 0.206 nan 8.380 nan 0.000 0.424 18 K N 1.100 121.463 120.400 -0.060 0.000 2.025 18 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 18 K C 1.538 178.054 176.600 -0.140 0.000 1.049 18 K CA 1.048 57.274 56.287 -0.101 0.000 0.933 18 K CB 0.079 32.501 32.500 -0.130 0.000 0.714 18 K HN 0.153 nan 8.250 nan 0.000 0.438 19 N N 0.728 119.278 118.700 -0.249 0.000 2.207 19 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 19 N C 1.993 177.442 175.510 -0.102 0.000 1.020 19 N CA 0.815 53.711 53.050 -0.256 0.000 0.858 19 N CB -0.023 38.142 38.487 -0.538 0.000 0.991 19 N HN 0.165 nan 8.380 nan 0.000 0.427 20 L N 0.242 121.450 121.223 -0.024 0.000 2.141 20 L HA 0.010 4.349 4.340 -0.001 0.000 0.209 20 L C 1.732 178.608 176.870 0.010 0.000 1.094 20 L CA 0.752 55.612 54.840 0.033 0.000 0.763 20 L CB -0.356 41.755 42.059 0.087 0.000 0.908 20 L HN 0.116 nan 8.230 nan 0.000 0.437 21 G N -0.460 108.339 108.800 -0.002 0.000 3.639 21 G HA2 0.237 4.197 3.960 -0.001 0.000 0.279 21 G HA3 0.237 4.197 3.960 -0.001 0.000 0.279 21 G C 0.192 175.082 174.900 -0.015 0.000 1.312 21 G CA 0.373 45.471 45.100 -0.005 0.000 1.355 21 G HN 0.347 nan 8.290 nan 0.000 0.595 22 S N -1.126 114.562 115.700 -0.020 0.000 2.720 22 S HA 0.352 4.822 4.470 -0.001 0.000 0.287 22 S C 0.463 175.055 174.600 -0.014 0.000 1.168 22 S CA -0.742 57.444 58.200 -0.024 0.000 0.832 22 S CB 1.239 64.414 63.200 -0.043 0.000 1.166 22 S HN 0.233 nan 8.310 nan 0.000 0.493 23 N N -0.428 118.264 118.700 -0.013 0.000 2.251 23 N HA 0.104 4.843 4.740 -0.001 0.000 0.217 23 N C -0.345 175.162 175.510 -0.005 0.000 1.124 23 N CA -0.572 52.475 53.050 -0.006 0.000 0.843 23 N CB 0.187 38.672 38.487 -0.003 0.000 1.024 23 N HN 0.373 nan 8.380 nan 0.000 0.501 24 R N 2.214 122.705 120.500 -0.015 0.000 2.537 24 R HA 0.226 4.565 4.340 -0.001 0.000 0.280 24 R C -1.957 174.344 176.300 0.002 0.000 1.058 24 R CA -0.852 55.240 56.100 -0.014 0.000 1.057 24 R CB 0.226 30.504 30.300 -0.037 0.000 0.973 24 R HN 0.265 nan 8.270 nan 0.000 0.438 25 P HA 0.220 nan 4.420 nan 0.000 0.287 25 P C -0.743 176.582 177.300 0.043 0.000 1.270 25 P CA -0.627 62.491 63.100 0.029 0.000 0.844 25 P CB 0.942 32.659 31.700 0.029 0.000 1.068 26 L N 1.676 122.938 121.223 0.066 0.000 2.367 26 L HA 0.150 4.489 4.340 -0.001 0.000 0.275 26 L C 1.019 177.954 176.870 0.109 0.000 1.129 26 L CA -0.304 54.592 54.840 0.093 0.000 0.839 26 L CB 0.637 42.769 42.059 0.122 0.000 1.133 26 L HN 0.531 nan 8.230 nan 0.000 0.453 27 S N 4.484 120.247 115.700 0.105 0.000 2.560 27 S HA 0.246 4.716 4.470 -0.001 0.000 0.284 27 S C -2.217 172.480 174.600 0.161 0.000 1.327 27 S CA -1.344 56.918 58.200 0.103 0.000 1.055 27 S CB 0.149 63.398 63.200 0.082 0.000 0.868 27 S HN 0.402 nan 8.310 nan 0.000 0.506 28 P HA 0.092 nan 4.420 nan 0.000 0.265 28 P C 0.319 177.654 177.300 0.059 0.000 1.193 28 P CA 0.047 63.155 63.100 0.012 0.000 0.765 28 P CB 0.377 32.066 31.700 -0.018 0.000 0.823 29 H N 3.804 122.892 119.070 0.029 0.000 2.451 29 H HA 0.061 4.616 4.556 -0.001 0.000 0.240 29 H C 1.657 176.984 175.328 -0.003 0.000 1.071 29 H CA 0.110 56.163 56.048 0.007 0.000 1.477 29 H CB -0.610 29.141 29.762 -0.018 0.000 1.376 29 H HN 0.270 nan 8.280 nan 0.000 0.549 30 I N 1.673 122.194 120.570 -0.082 0.000 2.676 30 I HA -0.063 4.106 4.170 -0.001 0.000 0.259 30 I C 1.405 177.499 176.117 -0.039 0.000 1.194 30 I CA 1.262 62.533 61.300 -0.048 0.000 1.473 30 I CB -1.492 36.544 38.000 0.060 0.000 1.096 30 I HN 0.108 nan 8.210 nan 0.000 0.443 31 T N 2.935 117.426 114.554 -0.104 0.000 2.881 31 T HA -0.041 4.308 4.350 -0.001 0.000 0.270 31 T C 1.755 176.464 174.700 0.014 0.000 1.068 31 T CA 2.301 64.381 62.100 -0.033 0.000 1.131 31 T CB -0.298 68.520 68.868 -0.083 0.000 0.871 31 T HN 0.692 nan 8.240 nan 0.000 0.479 32 I N -4.324 116.245 120.570 -0.002 0.000 4.624 32 I HA 0.417 4.587 4.170 -0.001 0.000 0.327 32 I C 0.417 176.517 176.117 -0.028 0.000 1.295 32 I CA -0.981 60.322 61.300 0.005 0.000 1.267 32 I CB -0.314 37.691 38.000 0.008 0.000 1.249 32 I HN -0.100 nan 8.210 nan 0.000 0.440 33 Y N 3.490 123.687 120.300 -0.172 0.000 2.610 33 Y HA 0.292 4.842 4.550 -0.001 0.000 0.332 33 Y C 1.076 176.788 175.900 -0.314 0.000 1.201 33 Y CA -0.299 57.665 58.100 -0.227 0.000 1.465 33 Y CB 0.382 38.689 38.460 -0.256 0.000 1.283 33 Y HN 0.147 nan 8.280 nan 0.000 0.563 34 R N 5.195 125.282 120.500 -0.689 0.000 2.488 34 R HA -0.072 4.268 4.340 -0.001 0.000 0.317 34 R C -1.496 174.709 176.300 -0.158 0.000 0.941 34 R CA 0.309 56.185 56.100 -0.373 0.000 1.076 34 R CB -0.214 29.823 30.300 -0.438 0.000 0.917 34 R HN 0.634 nan 8.270 nan 0.000 0.407 35 W N 4.547 125.867 121.300 0.033 0.000 2.356 35 W HA 0.171 4.831 4.660 -0.000 0.000 0.311 35 W C 0.296 176.854 176.519 0.065 0.000 1.328 35 W CA 0.009 57.401 57.345 0.079 0.000 1.251 35 W CB 0.802 30.300 29.460 0.063 0.000 1.280 35 W HN 0.666 nan 8.180 nan 0.000 0.524 36 S N 2.600 118.515 115.700 0.359 0.000 2.638 36 S HA 0.387 4.856 4.470 -0.001 0.000 0.302 36 S C 0.123 174.874 174.600 0.251 0.000 1.096 36 S CA -0.981 57.361 58.200 0.236 0.000 0.953 36 S CB 1.808 65.104 63.200 0.161 0.000 1.107 36 S HN 0.490 nan 8.310 nan 0.000 0.503 37 L N 1.753 123.085 121.223 0.182 0.000 2.017 37 L HA 0.113 4.453 4.340 -0.001 0.000 0.208 37 L C -0.848 176.137 176.870 0.191 0.000 1.073 37 L CA 1.811 56.755 54.840 0.174 0.000 0.745 37 L CB -1.295 40.846 42.059 0.136 0.000 0.894 37 L HN 0.601 nan 8.230 nan 0.000 0.432 38 P HA -0.251 nan 4.420 nan 0.000 0.215 38 P C 2.014 179.424 177.300 0.185 0.000 1.157 38 P CA 1.828 65.025 63.100 0.161 0.000 0.868 38 P CB -0.260 31.489 31.700 0.081 0.000 0.788 39 M N -0.591 119.120 119.600 0.186 0.000 2.117 39 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 39 M C 2.075 178.558 176.300 0.305 0.000 1.065 39 M CA 2.176 57.599 55.300 0.204 0.000 1.114 39 M CB -0.517 32.186 32.600 0.170 0.000 1.361 39 M HN -0.101 nan 8.290 nan 0.000 0.408 40 A N -0.131 122.905 122.820 0.359 0.000 1.929 40 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 40 A C 1.951 179.692 177.584 0.262 0.000 1.176 40 A CA 1.224 53.458 52.037 0.328 0.000 0.628 40 A CB -0.543 18.603 19.000 0.243 0.000 0.816 40 A HN 0.569 nan 8.150 nan 0.000 0.444 41 M N -0.928 118.839 119.600 0.279 0.000 2.476 41 M HA -0.054 4.426 4.480 -0.001 0.000 0.262 41 M C 2.262 178.794 176.300 0.386 0.000 1.079 41 M CA 1.064 56.576 55.300 0.353 0.000 1.104 41 M CB -0.043 32.755 32.600 0.330 0.000 1.409 41 M HN 0.475 nan 8.290 nan 0.000 0.467 42 S N 0.658 116.552 115.700 0.323 0.000 2.406 42 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 42 S C 1.671 176.459 174.600 0.313 0.000 1.030 42 S CA 0.575 58.974 58.200 0.332 0.000 0.958 42 S CB -0.033 63.327 63.200 0.266 0.000 0.811 42 S HN 0.373 nan 8.310 nan 0.000 0.489 43 I N 0.966 121.697 120.570 0.268 0.000 2.226 43 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 43 I C 2.333 178.572 176.117 0.204 0.000 1.100 43 I CA 0.895 62.328 61.300 0.221 0.000 1.374 43 I CB -0.507 37.622 38.000 0.216 0.000 1.057 43 I HN 0.389 nan 8.210 nan 0.000 0.413 44 C N -0.333 119.097 119.300 0.217 0.000 2.435 44 C HA -0.183 4.277 4.460 -0.001 0.000 0.279 44 C C 2.804 178.006 174.990 0.353 0.000 1.321 44 C CA 0.927 60.036 59.018 0.152 0.000 1.752 44 C CB -1.394 26.299 27.740 -0.077 0.000 1.959 44 C HN 0.533 nan 8.230 nan 0.000 0.500 45 H N 0.581 119.887 119.070 0.393 0.000 2.389 45 H HA -0.008 4.548 4.556 -0.001 0.000 0.299 45 H C 2.515 177.993 175.328 0.250 0.000 1.081 45 H CA 1.391 57.621 56.048 0.304 0.000 1.345 45 H CB -0.051 29.787 29.762 0.127 0.000 1.393 45 H HN 0.178 nan 8.280 nan 0.000 0.520 46 R N -0.407 120.220 120.500 0.211 0.000 2.073 46 R HA -0.012 4.328 4.340 -0.001 0.000 0.229 46 R C 2.501 178.852 176.300 0.084 0.000 1.120 46 R CA 0.972 57.145 56.100 0.122 0.000 0.967 46 R CB -0.859 29.522 30.300 0.135 0.000 0.862 46 R HN 0.505 nan 8.270 nan 0.000 0.436 47 G N 0.598 109.459 108.800 0.101 0.000 2.446 47 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 47 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 47 G C 1.529 176.452 174.900 0.038 0.000 1.168 47 G CA 1.754 46.891 45.100 0.061 0.000 0.771 47 G HN 0.473 nan 8.290 nan 0.000 0.551 48 T N -0.783 113.817 114.554 0.076 0.000 2.746 48 T HA 0.046 4.396 4.350 -0.001 0.000 0.267 48 T C 2.470 177.109 174.700 -0.101 0.000 1.039 48 T CA 1.634 63.762 62.100 0.046 0.000 1.142 48 T CB -0.807 68.181 68.868 0.201 0.000 0.866 48 T HN 0.282 nan 8.240 nan 0.000 0.444 49 G N 1.613 110.354 108.800 -0.099 0.000 2.446 49 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.217 49 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.217 49 G C 1.553 176.351 174.900 -0.169 0.000 1.168 49 G CA 0.906 45.837 45.100 -0.281 0.000 0.771 49 G HN 0.568 nan 8.290 nan 0.000 0.551 50 I N 1.270 121.796 120.570 -0.074 0.000 2.202 50 I HA -0.120 4.050 4.170 -0.001 0.000 0.242 50 I C 3.302 179.385 176.117 -0.056 0.000 1.091 50 I CA 0.967 62.238 61.300 -0.049 0.000 1.368 50 I CB -0.236 37.756 38.000 -0.012 0.000 1.058 50 I HN 0.238 nan 8.210 nan 0.000 0.410 51 A N 0.908 123.697 122.820 -0.053 0.000 1.877 51 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 51 A C 2.295 179.837 177.584 -0.069 0.000 1.186 51 A CA 1.521 53.531 52.037 -0.046 0.000 0.620 51 A CB -0.900 18.082 19.000 -0.030 0.000 0.822 51 A HN 0.371 nan 8.150 nan 0.000 0.443 52 L N -0.576 120.575 121.223 -0.120 0.000 2.056 52 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 52 L C 2.824 179.619 176.870 -0.125 0.000 1.078 52 L CA 1.469 56.222 54.840 -0.146 0.000 0.749 52 L CB -0.378 41.537 42.059 -0.240 0.000 0.901 52 L HN 0.307 nan 8.230 nan 0.000 0.433 53 S N -0.207 115.416 115.700 -0.128 0.000 2.402 53 S HA -0.112 4.358 4.470 -0.001 0.000 0.229 53 S C 2.146 176.715 174.600 -0.050 0.000 1.021 53 S CA 1.059 59.205 58.200 -0.091 0.000 0.974 53 S CB -0.209 62.939 63.200 -0.087 0.000 0.800 53 S HN 0.485 nan 8.310 nan 0.000 0.484 54 A N 1.444 124.239 122.820 -0.042 0.000 1.929 54 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 54 A C 2.290 179.871 177.584 -0.004 0.000 1.176 54 A CA 1.507 53.533 52.037 -0.018 0.000 0.628 54 A CB -1.232 17.759 19.000 -0.014 0.000 0.816 54 A HN 0.504 nan 8.150 nan 0.000 0.444 55 G N -0.534 108.257 108.800 -0.016 0.000 2.402 55 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.216 55 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.216 55 G C 1.493 176.406 174.900 0.023 0.000 1.162 55 G CA 1.177 46.278 45.100 0.001 0.000 0.777 55 G HN 0.287 nan 8.290 nan 0.000 0.539 56 V N 0.949 120.855 119.914 -0.013 0.000 2.343 56 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 56 V C 3.119 179.253 176.094 0.068 0.000 1.051 56 V CA 2.215 64.516 62.300 0.002 0.000 1.036 56 V CB -0.420 31.375 31.823 -0.047 0.000 0.654 56 V HN 0.352 nan 8.190 nan 0.000 0.451 57 S N -0.174 115.547 115.700 0.035 0.000 2.355 57 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 57 S C 1.879 176.510 174.600 0.051 0.000 1.031 57 S CA 1.322 59.543 58.200 0.035 0.000 0.993 57 S CB -0.363 62.843 63.200 0.010 0.000 0.859 57 S HN 0.358 nan 8.310 nan 0.000 0.453 58 L N 0.442 121.700 121.223 0.058 0.000 2.127 58 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 58 L C 1.937 178.856 176.870 0.082 0.000 1.089 58 L CA 1.505 56.380 54.840 0.059 0.000 0.757 58 L CB -0.657 41.439 42.059 0.062 0.000 0.899 58 L HN 0.296 nan 8.230 nan 0.000 0.434 59 F N -0.297 119.640 119.950 -0.022 0.000 2.128 59 F HA -0.047 4.479 4.527 -0.001 0.000 0.295 59 F C 2.252 178.029 175.800 -0.039 0.000 1.100 59 F CA 1.573 59.557 58.000 -0.026 0.000 1.260 59 F CB -0.708 38.271 39.000 -0.035 0.000 1.009 59 F HN 0.048 nan 8.300 nan 0.000 0.476 60 G N 0.132 108.985 108.800 0.089 0.000 2.408 60 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 60 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 60 G C 1.526 176.382 174.900 -0.073 0.000 1.150 60 G CA 0.914 46.008 45.100 -0.009 0.000 0.776 60 G HN 0.305 nan 8.290 nan 0.000 0.542 61 L N 1.781 122.978 121.223 -0.044 0.000 2.027 61 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 61 L C 3.224 180.051 176.870 -0.072 0.000 1.074 61 L CA 2.112 56.925 54.840 -0.045 0.000 0.745 61 L CB -0.633 41.414 42.059 -0.020 0.000 0.898 61 L HN 0.377 nan 8.230 nan 0.000 0.433 62 S N -1.056 114.587 115.700 -0.094 0.000 2.481 62 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 62 S C 1.862 176.356 174.600 -0.176 0.000 0.996 62 S CA 0.580 58.715 58.200 -0.109 0.000 0.942 62 S CB -0.508 62.636 63.200 -0.094 0.000 0.768 62 S HN 0.281 nan 8.310 nan 0.000 0.520 63 A N 0.426 123.097 122.820 -0.248 0.000 2.238 63 A HA 0.490 4.809 4.320 -0.001 0.000 0.208 63 A C 1.841 179.336 177.584 -0.148 0.000 1.177 63 A CA 0.234 52.111 52.037 -0.267 0.000 0.804 63 A CB -0.368 18.397 19.000 -0.393 0.000 0.823 63 A HN 0.564 nan 8.150 nan 0.000 0.482 64 L N -1.817 119.343 121.223 -0.105 0.000 2.717 64 L HA 0.296 4.635 4.340 -0.001 0.000 0.239 64 L C 1.679 178.523 176.870 -0.043 0.000 1.086 64 L CA 0.353 55.155 54.840 -0.063 0.000 0.897 64 L CB 0.296 42.325 42.059 -0.051 0.000 1.214 64 L HN 0.374 nan 8.230 nan 0.000 0.508 65 L N -1.080 120.117 121.223 -0.043 0.000 2.435 65 L HA 0.140 4.480 4.340 -0.001 0.000 0.195 65 L C 0.354 177.218 176.870 -0.011 0.000 1.072 65 L CA -0.237 54.589 54.840 -0.023 0.000 0.833 65 L CB 0.155 42.203 42.059 -0.019 0.000 1.081 65 L HN -0.045 nan 8.230 nan 0.000 0.485 66 L N 2.518 123.735 121.223 -0.010 0.000 2.380 66 L HA 0.249 4.589 4.340 -0.001 0.000 0.273 66 L C -1.823 175.080 176.870 0.054 0.000 1.138 66 L CA -1.242 53.616 54.840 0.030 0.000 0.832 66 L CB -0.170 41.925 42.059 0.062 0.000 1.124 66 L HN -0.018 nan 8.230 nan 0.000 0.454 67 P HA 0.409 nan 4.420 nan 0.000 0.274 67 P C -0.133 177.254 177.300 0.145 0.000 1.237 67 P CA -0.023 63.118 63.100 0.069 0.000 0.793 67 P CB 1.139 32.859 31.700 0.033 0.000 0.977 68 G N 1.223 110.095 108.800 0.120 0.000 2.675 68 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.686 68 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.686 68 G C -0.680 174.352 174.900 0.220 0.000 1.215 68 G CA -0.648 44.545 45.100 0.155 0.000 0.777 68 G HN 0.965 nan 8.290 nan 0.000 0.638 69 N N -0.251 118.559 118.700 0.184 0.000 2.447 69 N HA 0.569 5.309 4.740 -0.001 0.000 0.271 69 N C 1.137 176.807 175.510 0.267 0.000 1.226 69 N CA -0.597 52.555 53.050 0.171 0.000 0.980 69 N CB 1.010 39.566 38.487 0.116 0.000 1.206 69 N HN 0.567 nan 8.380 nan 0.000 0.558 70 F N 0.418 120.395 119.950 0.046 0.000 2.186 70 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 70 F C 2.010 177.873 175.800 0.106 0.000 1.090 70 F CA 1.367 59.394 58.000 0.045 0.000 1.307 70 F CB -0.002 39.006 39.000 0.013 0.000 1.019 70 F HN 0.617 nan 8.300 nan 0.000 0.489 71 E N -0.379 119.899 120.200 0.130 0.000 2.110 71 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 71 E C 2.353 178.932 176.600 -0.034 0.000 0.988 71 E CA 1.638 58.058 56.400 0.035 0.000 0.804 71 E CB -0.296 29.450 29.700 0.078 0.000 0.745 71 E HN 0.499 nan 8.360 nan 0.000 0.458 72 S N 0.034 115.736 115.700 0.002 0.000 2.406 72 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 72 S C 1.715 176.247 174.600 -0.113 0.000 1.020 72 S CA 0.941 59.115 58.200 -0.045 0.000 0.965 72 S CB -0.363 62.817 63.200 -0.034 0.000 0.798 72 S HN 0.282 nan 8.310 nan 0.000 0.488 73 H N 1.254 120.221 119.070 -0.171 0.000 2.423 73 H HA 0.238 4.794 4.556 -0.001 0.000 0.297 73 H C 1.883 177.056 175.328 -0.258 0.000 1.075 73 H CA 1.564 57.489 56.048 -0.204 0.000 1.342 73 H CB -0.226 29.402 29.762 -0.224 0.000 1.395 73 H HN 0.299 nan 8.280 nan 0.000 0.530 74 L N -0.035 121.039 121.223 -0.249 0.000 2.131 74 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 74 L C 2.226 179.027 176.870 -0.114 0.000 1.087 74 L CA 0.834 55.542 54.840 -0.221 0.000 0.767 74 L CB -0.120 41.778 42.059 -0.269 0.000 0.917 74 L HN 0.271 nan 8.230 nan 0.000 0.441 75 E N 0.597 120.737 120.200 -0.099 0.000 2.153 75 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 75 E C 2.142 178.704 176.600 -0.063 0.000 0.988 75 E CA 1.360 57.720 56.400 -0.066 0.000 0.811 75 E CB -0.184 29.482 29.700 -0.056 0.000 0.746 75 E HN 0.509 nan 8.360 nan 0.000 0.466 76 L N -1.987 119.186 121.223 -0.084 0.000 2.313 76 L HA 0.026 4.365 4.340 -0.001 0.000 0.214 76 L C 1.675 178.514 176.870 -0.052 0.000 1.119 76 L CA 0.686 55.481 54.840 -0.075 0.000 0.809 76 L CB -0.222 41.773 42.059 -0.107 0.000 0.933 76 L HN -0.224 nan 8.230 nan 0.000 0.449 77 V N -0.592 119.292 119.914 -0.050 0.000 3.252 77 V HA 0.211 4.331 4.120 -0.001 0.000 0.350 77 V C 1.609 177.691 176.094 -0.020 0.000 1.329 77 V CA 0.327 62.611 62.300 -0.027 0.000 1.258 77 V CB -0.917 30.895 31.823 -0.018 0.000 1.208 77 V HN 0.415 nan 8.190 nan 0.000 0.462 78 K N 0.820 121.206 120.400 -0.024 0.000 2.306 78 K HA 0.111 4.431 4.320 -0.001 0.000 0.200 78 K C 1.339 177.933 176.600 -0.010 0.000 1.083 78 K CA 0.748 57.027 56.287 -0.014 0.000 0.959 78 K CB 0.333 32.822 32.500 -0.017 0.000 0.994 78 K HN 0.485 nan 8.250 nan 0.000 0.492 79 S N 2.605 118.296 115.700 -0.015 0.000 4.183 79 S HA 0.206 4.675 4.470 -0.001 0.000 0.195 79 S C 0.480 175.074 174.600 -0.010 0.000 1.421 79 S CA -0.467 57.725 58.200 -0.012 0.000 0.920 79 S CB -0.768 62.422 63.200 -0.017 0.000 1.525 79 S HN 0.392 nan 8.310 nan 0.000 0.447 80 L N -1.984 119.236 121.223 -0.005 0.000 3.556 80 L HA 0.473 4.813 4.340 -0.001 0.000 0.346 80 L C -0.817 176.055 176.870 0.004 0.000 1.340 80 L CA -0.842 53.998 54.840 -0.001 0.000 0.962 80 L CB -0.669 41.389 42.059 -0.001 0.000 1.384 80 L HN 0.390 nan 8.230 nan 0.000 0.615 81 C N 1.304 120.606 119.300 0.004 0.000 2.024 81 C HA -0.151 4.309 4.460 -0.001 0.000 0.262 81 C C 0.819 175.817 174.990 0.012 0.000 0.752 81 C CA -0.331 58.691 59.018 0.007 0.000 3.025 81 C CB -2.057 25.687 27.740 0.007 0.000 1.723 81 C HN 0.668 nan 8.230 nan 0.000 0.317 82 L N 3.422 124.652 121.223 0.013 0.000 2.376 82 L HA 0.303 4.643 4.340 -0.001 0.000 0.250 82 L C 1.480 178.364 176.870 0.024 0.000 1.335 82 L CA 0.826 55.678 54.840 0.020 0.000 1.214 82 L CB -0.244 41.827 42.059 0.019 0.000 1.395 82 L HN 0.880 nan 8.230 nan 0.000 0.424 83 G N 1.490 110.306 108.800 0.026 0.000 2.378 83 G HA2 0.244 4.203 3.960 -0.001 0.000 0.255 83 G HA3 0.244 4.203 3.960 -0.001 0.000 0.255 83 G C -1.822 173.102 174.900 0.040 0.000 1.270 83 G CA -0.927 44.189 45.100 0.027 0.000 0.876 83 G HN 0.303 nan 8.290 nan 0.000 0.521 84 P HA -0.018 nan 4.420 nan 0.000 0.223 84 P C 1.717 179.041 177.300 0.040 0.000 1.151 84 P CA 0.960 64.082 63.100 0.035 0.000 0.787 84 P CB 0.376 32.076 31.700 0.001 0.000 0.788 85 T N -1.194 113.376 114.554 0.026 0.000 3.067 85 T HA 0.058 4.407 4.350 -0.001 0.000 0.261 85 T C 1.417 176.160 174.700 0.071 0.000 1.110 85 T CA 0.469 62.584 62.100 0.026 0.000 1.113 85 T CB -0.182 68.688 68.868 0.003 0.000 0.917 85 T HN -0.002 nan 8.240 nan 0.000 0.499 86 L N -0.057 121.211 121.223 0.075 0.000 2.433 86 L HA 0.394 4.734 4.340 -0.001 0.000 0.200 86 L C 1.956 178.884 176.870 0.096 0.000 1.059 86 L CA 0.820 55.705 54.840 0.076 0.000 0.835 86 L CB -0.573 41.515 42.059 0.049 0.000 1.076 86 L HN 0.134 nan 8.230 nan 0.000 0.481 87 I N -0.454 120.175 120.570 0.098 0.000 2.286 87 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 87 I C 2.425 178.619 176.117 0.129 0.000 1.115 87 I CA 1.346 62.703 61.300 0.096 0.000 1.392 87 I CB -0.567 37.482 38.000 0.081 0.000 1.065 87 I HN 0.240 nan 8.210 nan 0.000 0.418 88 Y N 1.147 121.473 120.300 0.044 0.000 2.145 88 Y HA -0.315 4.235 4.550 -0.001 0.000 0.286 88 Y C 2.591 178.551 175.900 0.099 0.000 1.145 88 Y CA 2.342 60.476 58.100 0.057 0.000 1.148 88 Y CB -0.581 37.889 38.460 0.017 0.000 0.981 88 Y HN 0.130 nan 8.280 nan 0.000 0.507 89 T N 0.562 115.232 114.554 0.194 0.000 2.777 89 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 89 T C 2.115 176.879 174.700 0.108 0.000 1.040 89 T CA 1.261 63.453 62.100 0.154 0.000 1.141 89 T CB -0.754 68.204 68.868 0.150 0.000 0.868 89 T HN 0.486 nan 8.240 nan 0.000 0.444 90 A N 2.060 124.925 122.820 0.074 0.000 1.902 90 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 90 A C 2.231 179.830 177.584 0.026 0.000 1.181 90 A CA 1.994 54.061 52.037 0.050 0.000 0.623 90 A CB -0.539 18.490 19.000 0.047 0.000 0.818 90 A HN 0.573 nan 8.150 nan 0.000 0.443 91 K N -1.752 118.652 120.400 0.007 0.000 2.155 91 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 91 K C 1.746 178.322 176.600 -0.040 0.000 1.052 91 K CA 1.418 57.692 56.287 -0.022 0.000 0.948 91 K CB -0.334 32.149 32.500 -0.027 0.000 0.728 91 K HN 0.348 nan 8.250 nan 0.000 0.448 92 F N 1.268 121.070 119.950 -0.247 0.000 2.206 92 F HA 0.153 4.680 4.527 -0.001 0.000 0.298 92 F C 1.825 177.594 175.800 -0.052 0.000 1.090 92 F CA 1.561 59.427 58.000 -0.223 0.000 1.323 92 F CB -0.399 38.377 39.000 -0.374 0.000 1.028 92 F HN 0.077 nan 8.300 nan 0.000 0.492 93 G N 0.318 109.064 108.800 -0.090 0.000 2.744 93 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.211 93 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.211 93 G C 1.381 176.231 174.900 -0.083 0.000 1.143 93 G CA 0.733 45.760 45.100 -0.121 0.000 0.788 93 G HN 0.346 nan 8.290 nan 0.000 0.534 94 I N -0.015 120.509 120.570 -0.076 0.000 2.810 94 I HA 0.093 4.262 4.170 -0.001 0.000 0.262 94 I C 2.536 178.609 176.117 -0.074 0.000 1.131 94 I CA 0.455 61.721 61.300 -0.057 0.000 1.453 94 I CB -0.631 37.345 38.000 -0.040 0.000 1.161 94 I HN 0.053 nan 8.210 nan 0.000 0.444 95 V N 0.660 120.520 119.914 -0.090 0.000 2.809 95 V HA -0.208 3.911 4.120 -0.001 0.000 0.256 95 V C 2.288 178.332 176.094 -0.083 0.000 1.080 95 V CA 1.142 63.395 62.300 -0.078 0.000 1.102 95 V CB -0.355 31.443 31.823 -0.042 0.000 0.705 95 V HN 0.249 nan 8.190 nan 0.000 0.475 96 F N 2.130 121.884 119.950 -0.327 0.000 2.098 96 F HA 0.055 4.581 4.527 -0.001 0.000 0.294 96 F C -0.210 175.526 175.800 -0.107 0.000 1.107 96 F CA 1.696 59.502 58.000 -0.323 0.000 1.234 96 F CB -1.361 37.260 39.000 -0.631 0.000 1.002 96 F HN 0.271 nan 8.300 nan 0.000 0.472 97 P HA -0.157 nan 4.420 nan 0.000 0.218 97 P C 2.241 179.515 177.300 -0.045 0.000 1.149 97 P CA 1.303 64.374 63.100 -0.050 0.000 0.817 97 P CB -0.089 31.607 31.700 -0.006 0.000 0.785 98 L N -1.564 119.609 121.223 -0.082 0.000 2.027 98 L HA -0.154 4.186 4.340 -0.001 0.000 0.206 98 L C 2.184 178.992 176.870 -0.103 0.000 1.074 98 L CA 1.654 56.436 54.840 -0.096 0.000 0.745 98 L CB -0.456 41.533 42.059 -0.116 0.000 0.898 98 L HN -0.021 nan 8.230 nan 0.000 0.433 99 M N -1.366 118.160 119.600 -0.122 0.000 2.117 99 M HA -0.254 4.225 4.480 -0.001 0.000 0.262 99 M C 2.200 178.481 176.300 -0.032 0.000 1.065 99 M CA 1.625 56.849 55.300 -0.127 0.000 1.114 99 M CB -1.340 31.272 32.600 0.019 0.000 1.361 99 M HN 0.279 nan 8.290 nan 0.000 0.408 100 Y N 0.101 120.299 120.300 -0.169 0.000 2.114 100 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 100 Y C 2.666 178.591 175.900 0.042 0.000 1.143 100 Y CA 2.454 60.502 58.100 -0.087 0.000 1.135 100 Y CB -0.714 37.599 38.460 -0.245 0.000 0.980 100 Y HN 0.380 nan 8.280 nan 0.000 0.499 101 H N -0.868 118.205 119.070 0.004 0.000 2.421 101 H HA -0.106 4.450 4.556 -0.001 0.000 0.298 101 H C 1.972 177.257 175.328 -0.072 0.000 1.087 101 H CA 2.143 58.181 56.048 -0.017 0.000 1.330 101 H CB -0.053 29.657 29.762 -0.087 0.000 1.388 101 H HN 0.370 nan 8.280 nan 0.000 0.526 102 T N -0.896 113.610 114.554 -0.080 0.000 2.770 102 T HA -0.163 4.187 4.350 -0.001 0.000 0.263 102 T C 1.566 176.078 174.700 -0.312 0.000 1.039 102 T CA 1.469 63.411 62.100 -0.263 0.000 1.142 102 T CB -0.458 68.113 68.868 -0.495 0.000 0.868 102 T HN 0.500 nan 8.240 nan 0.000 0.435 103 W N 1.762 122.956 121.300 -0.175 0.000 2.381 103 W HA 0.052 4.712 4.660 -0.001 0.000 0.301 103 W C 2.541 178.869 176.519 -0.318 0.000 1.205 103 W CA 0.224 57.439 57.345 -0.217 0.000 1.285 103 W CB -0.281 29.063 29.460 -0.195 0.000 1.133 103 W HN 0.263 nan 8.180 nan 0.000 0.521 104 N N 0.221 118.782 118.700 -0.232 0.000 2.396 104 N HA -0.095 4.644 4.740 -0.001 0.000 0.180 104 N C 1.950 177.204 175.510 -0.427 0.000 1.028 104 N CA 0.983 53.783 53.050 -0.416 0.000 0.893 104 N CB -0.326 37.789 38.487 -0.619 0.000 0.967 104 N HN 0.166 nan 8.380 nan 0.000 0.440 105 G N 1.365 109.992 108.800 -0.287 0.000 2.402 105 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 105 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 105 G C 1.540 176.331 174.900 -0.181 0.000 1.162 105 G CA 0.351 45.327 45.100 -0.208 0.000 0.777 105 G HN 0.244 nan 8.290 nan 0.000 0.539 106 I N 0.016 120.488 120.570 -0.164 0.000 2.226 106 I HA -0.139 4.031 4.170 -0.001 0.000 0.245 106 I C 2.819 178.790 176.117 -0.242 0.000 1.100 106 I CA 1.105 62.324 61.300 -0.136 0.000 1.374 106 I CB -0.235 37.740 38.000 -0.042 0.000 1.057 106 I HN 0.092 nan 8.210 nan 0.000 0.413 107 R N 0.117 120.386 120.500 -0.386 0.000 2.091 107 R HA -0.222 4.118 4.340 -0.001 0.000 0.238 107 R C 2.358 177.976 176.300 -1.137 0.000 1.136 107 R CA 1.728 57.376 56.100 -0.754 0.000 0.959 107 R CB -0.270 29.518 30.300 -0.852 0.000 0.856 107 R HN 0.382 nan 8.270 nan 0.000 0.437 108 H N -0.323 118.239 119.070 -0.847 0.000 2.353 108 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 108 H C 1.864 177.093 175.328 -0.165 0.000 1.090 108 H CA 1.954 57.740 56.048 -0.437 0.000 1.327 108 H CB 0.056 29.649 29.762 -0.281 0.000 1.383 108 H HN 0.142 nan 8.280 nan 0.000 0.508 109 L N -0.354 120.832 121.223 -0.061 0.000 2.156 109 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 109 L C 1.981 178.836 176.870 -0.025 0.000 1.095 109 L CA 0.728 55.558 54.840 -0.017 0.000 0.770 109 L CB -0.192 41.846 42.059 -0.034 0.000 0.914 109 L HN 0.327 nan 8.230 nan 0.000 0.439 110 I N -1.520 118.985 120.570 -0.109 0.000 2.252 110 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 110 I C 2.290 178.448 176.117 0.067 0.000 1.102 110 I CA 1.142 62.404 61.300 -0.064 0.000 1.385 110 I CB -0.360 37.556 38.000 -0.140 0.000 1.064 110 I HN 0.350 nan 8.210 nan 0.000 0.414 111 W N 1.411 122.678 121.300 -0.054 0.000 2.358 111 W HA -0.175 4.485 4.660 -0.000 0.000 0.303 111 W C 2.333 178.831 176.519 -0.036 0.000 1.208 111 W CA 0.777 58.081 57.345 -0.069 0.000 1.274 111 W CB -1.261 28.113 29.460 -0.143 0.000 1.138 111 W HN 0.213 nan 8.180 nan 0.000 0.515 112 D N -0.175 120.357 120.400 0.220 0.000 2.178 112 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 112 D C 2.151 178.504 176.300 0.089 0.000 0.980 112 D CA 1.032 55.115 54.000 0.138 0.000 0.842 112 D CB -0.425 40.446 40.800 0.118 0.000 0.948 112 D HN 0.071 nan 8.370 nan 0.000 0.472 113 L N -0.459 120.812 121.223 0.080 0.000 2.376 113 L HA 0.096 4.436 4.340 -0.001 0.000 0.219 113 L C 1.744 178.648 176.870 0.057 0.000 1.133 113 L CA 1.160 56.033 54.840 0.055 0.000 0.816 113 L CB -0.267 41.816 42.059 0.040 0.000 0.933 113 L HN 0.220 nan 8.230 nan 0.000 0.449 114 G N -1.359 107.490 108.800 0.081 0.000 2.148 114 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.203 114 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.203 114 G C 0.382 175.323 174.900 0.069 0.000 0.993 114 G CA -0.300 44.837 45.100 0.062 0.000 0.661 114 G HN 0.288 nan 8.290 nan 0.000 0.518 115 K N -0.068 120.395 120.400 0.106 0.000 2.156 115 K HA 0.579 4.899 4.320 -0.001 0.000 0.254 115 K C 0.957 177.663 176.600 0.177 0.000 0.950 115 K CA -0.333 56.015 56.287 0.101 0.000 0.849 115 K CB 1.791 34.332 32.500 0.068 0.000 1.100 115 K HN 1.292 nan 8.250 nan 0.000 0.434 116 G N 1.947 110.824 108.800 0.128 0.000 2.289 116 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.280 116 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.280 116 G C 0.084 175.071 174.900 0.146 0.000 1.089 116 G CA -0.195 45.000 45.100 0.159 0.000 0.939 116 G HN 0.569 nan 8.290 nan 0.000 0.499 117 L N 0.745 121.982 121.223 0.024 0.000 2.965 117 L HA 0.256 4.595 4.340 -0.001 0.000 0.254 117 L C 1.537 178.356 176.870 -0.085 0.000 1.220 117 L CA 0.404 55.182 54.840 -0.103 0.000 1.023 117 L CB 0.267 42.242 42.059 -0.139 0.000 1.355 117 L HN 0.527 nan 8.230 nan 0.000 0.545 118 T N -3.940 110.594 114.554 -0.032 0.000 2.918 118 T HA 0.285 4.634 4.350 -0.001 0.000 0.283 118 T C 1.543 176.230 174.700 -0.022 0.000 1.001 118 T CA -0.765 61.318 62.100 -0.028 0.000 1.041 118 T CB 1.853 70.716 68.868 -0.008 0.000 1.028 118 T HN -0.151 nan 8.240 nan 0.000 0.511 119 I N 1.544 122.100 120.570 -0.022 0.000 2.286 119 I HA -0.007 4.163 4.170 -0.001 0.000 0.248 119 I C -0.658 175.466 176.117 0.011 0.000 1.115 119 I CA 0.488 61.782 61.300 -0.010 0.000 1.392 119 I CB -2.525 35.470 38.000 -0.009 0.000 1.065 119 I HN 0.549 nan 8.210 nan 0.000 0.418 120 P HA -0.147 nan 4.420 nan 0.000 0.218 120 P C 1.675 178.994 177.300 0.031 0.000 1.149 120 P CA 1.300 64.412 63.100 0.020 0.000 0.817 120 P CB -0.049 31.659 31.700 0.014 0.000 0.785 121 Q N -1.474 118.348 119.800 0.036 0.000 2.378 121 Q HA 0.026 4.365 4.340 -0.001 0.000 0.205 121 Q C 1.802 177.861 176.000 0.100 0.000 0.954 121 Q CA 0.593 56.432 55.803 0.060 0.000 0.901 121 Q CB -0.322 28.454 28.738 0.063 0.000 0.981 121 Q HN 0.253 nan 8.270 nan 0.000 0.483 122 L N -0.469 120.805 121.223 0.086 0.000 2.162 122 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 122 L C 2.407 179.344 176.870 0.112 0.000 1.086 122 L CA 1.429 56.346 54.840 0.127 0.000 0.778 122 L CB -0.169 41.923 42.059 0.055 0.000 0.928 122 L HN 0.256 nan 8.230 nan 0.000 0.446 123 T N -3.726 110.872 114.554 0.074 0.000 2.951 123 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 123 T C 1.749 176.482 174.700 0.055 0.000 1.073 123 T CA 0.748 62.887 62.100 0.066 0.000 1.134 123 T CB -0.127 68.771 68.868 0.050 0.000 0.884 123 T HN 0.302 nan 8.240 nan 0.000 0.479 124 Q N 1.464 121.294 119.800 0.049 0.000 2.008 124 Q HA -0.044 4.295 4.340 -0.001 0.000 0.196 124 Q C 2.842 178.857 176.000 0.025 0.000 0.973 124 Q CA 1.675 57.497 55.803 0.032 0.000 0.826 124 Q CB -0.173 28.581 28.738 0.025 0.000 0.894 124 Q HN 0.735 nan 8.270 nan 0.000 0.439 125 S N -0.217 115.506 115.700 0.038 0.000 2.423 125 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 125 S C 1.976 176.583 174.600 0.011 0.000 1.014 125 S CA 0.899 59.105 58.200 0.011 0.000 0.965 125 S CB -0.468 62.745 63.200 0.022 0.000 0.785 125 S HN 0.438 nan 8.310 nan 0.000 0.495 126 G N 1.489 110.325 108.800 0.062 0.000 2.422 126 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.218 126 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.218 126 G C 1.393 176.329 174.900 0.061 0.000 1.146 126 G CA 0.962 46.110 45.100 0.079 0.000 0.769 126 G HN 0.475 nan 8.290 nan 0.000 0.547 127 V N 0.506 120.446 119.914 0.043 0.000 2.307 127 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 127 V C 3.025 179.116 176.094 -0.006 0.000 1.045 127 V CA 1.367 63.686 62.300 0.031 0.000 1.024 127 V CB -0.323 31.515 31.823 0.024 0.000 0.651 127 V HN 0.239 nan 8.190 nan 0.000 0.449 128 V N -0.216 119.676 119.914 -0.037 0.000 2.332 128 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 128 V C 2.429 178.429 176.094 -0.157 0.000 1.055 128 V CA 1.948 64.189 62.300 -0.100 0.000 1.038 128 V CB -0.532 31.227 31.823 -0.108 0.000 0.651 128 V HN 0.407 nan 8.190 nan 0.000 0.450 129 V N -0.667 119.179 119.914 -0.112 0.000 2.295 129 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 129 V C 2.353 178.419 176.094 -0.046 0.000 1.049 129 V CA 1.837 64.067 62.300 -0.116 0.000 1.024 129 V CB -0.496 31.265 31.823 -0.103 0.000 0.648 129 V HN 0.394 nan 8.190 nan 0.000 0.447 130 L N -0.642 120.607 121.223 0.045 0.000 2.042 130 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 130 L C 2.233 179.143 176.870 0.066 0.000 1.076 130 L CA 1.831 56.744 54.840 0.122 0.000 0.749 130 L CB -0.680 41.462 42.059 0.139 0.000 0.893 130 L HN 0.200 nan 8.230 nan 0.000 0.432 131 I N -1.013 119.551 120.570 -0.010 0.000 2.202 131 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 131 I C 2.439 178.491 176.117 -0.109 0.000 1.091 131 I CA 1.376 62.656 61.300 -0.034 0.000 1.368 131 I CB -1.071 36.897 38.000 -0.053 0.000 1.058 131 I HN 0.216 nan 8.210 nan 0.000 0.410 132 L N 0.065 121.110 121.223 -0.296 0.000 2.191 132 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 132 L C 2.468 179.107 176.870 -0.385 0.000 1.103 132 L CA 1.144 55.622 54.840 -0.604 0.000 0.769 132 L CB -0.694 40.549 42.059 -1.360 0.000 0.908 132 L HN 0.255 nan 8.230 nan 0.000 0.438 133 T N -0.815 113.678 114.554 -0.101 0.000 2.732 133 T HA -0.135 4.215 4.350 -0.001 0.000 0.261 133 T C 2.006 176.841 174.700 0.225 0.000 1.040 133 T CA 1.271 63.475 62.100 0.173 0.000 1.145 133 T CB -0.158 68.787 68.868 0.128 0.000 0.866 133 T HN 0.038 nan 8.240 nan 0.000 0.427 134 V N 1.660 121.725 119.914 0.251 0.000 2.287 134 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 134 V C 2.504 178.769 176.094 0.285 0.000 1.053 134 V CA 1.610 64.122 62.300 0.353 0.000 1.027 134 V CB -0.718 31.264 31.823 0.265 0.000 0.646 134 V HN 0.403 nan 8.190 nan 0.000 0.447 135 L N 0.655 121.979 121.223 0.168 0.000 2.056 135 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 135 L C 2.673 179.652 176.870 0.183 0.000 1.078 135 L CA 1.862 56.784 54.840 0.138 0.000 0.749 135 L CB -0.635 41.455 42.059 0.053 0.000 0.901 135 L HN 0.545 nan 8.230 nan 0.000 0.433 136 S N -2.034 113.799 115.700 0.221 0.000 2.436 136 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 136 S C 2.004 176.757 174.600 0.255 0.000 1.014 136 S CA 0.963 59.327 58.200 0.273 0.000 0.950 136 S CB -0.106 63.373 63.200 0.464 0.000 0.784 136 S HN 0.269 nan 8.310 nan 0.000 0.504 137 S N 1.334 117.215 115.700 0.301 0.000 2.395 137 S HA 0.093 4.563 4.470 -0.001 0.000 0.225 137 S C 1.860 176.734 174.600 0.457 0.000 1.027 137 S CA 0.954 59.350 58.200 0.326 0.000 0.965 137 S CB -0.339 63.103 63.200 0.403 0.000 0.812 137 S HN 0.417 nan 8.310 nan 0.000 0.482 138 V N 1.677 121.875 119.914 0.473 0.000 2.667 138 V HA -0.024 4.096 4.120 -0.001 0.000 0.252 138 V C 2.485 178.740 176.094 0.267 0.000 1.065 138 V CA 1.651 64.173 62.300 0.369 0.000 1.083 138 V CB -1.233 30.744 31.823 0.257 0.000 0.692 138 V HN 0.561 nan 8.190 nan 0.000 0.468 139 G N -0.119 108.813 108.800 0.221 0.000 2.394 139 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 139 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 139 G C 1.504 176.494 174.900 0.150 0.000 1.176 139 G CA 0.526 45.726 45.100 0.167 0.000 0.786 139 G HN 0.465 nan 8.290 nan 0.000 0.533 140 L N 0.859 122.169 121.223 0.146 0.000 2.376 140 L HA 0.128 4.468 4.340 -0.001 0.000 0.219 140 L C 2.905 179.832 176.870 0.094 0.000 1.133 140 L CA 0.470 55.373 54.840 0.104 0.000 0.816 140 L CB -0.074 42.032 42.059 0.078 0.000 0.933 140 L HN 0.289 nan 8.230 nan 0.000 0.449 141 A N -0.335 122.556 122.820 0.119 0.000 2.252 141 A HA 0.314 4.633 4.320 -0.001 0.000 0.207 141 A C 1.823 179.507 177.584 0.167 0.000 1.194 141 A CA 1.026 53.092 52.037 0.049 0.000 0.809 141 A CB -0.325 18.593 19.000 -0.137 0.000 0.814 141 A HN 0.346 nan 8.150 nan 0.000 0.482 142 A N -1.498 121.427 122.820 0.174 0.000 2.551 142 A HA 0.533 4.852 4.320 -0.001 0.000 0.252 142 A C 0.842 178.493 177.584 0.111 0.000 1.199 142 A CA -0.226 51.915 52.037 0.173 0.000 0.972 142 A CB -0.035 19.066 19.000 0.168 0.000 1.153 142 A HN 0.426 nan 8.150 nan 0.000 0.559 143 M N 0.000 119.655 119.600 0.092 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.340 55.300 0.068 0.000 0.988 143 M CB 0.000 32.634 32.600 0.056 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411