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 3l4r_1_A DATA FIRST_RESID 7 DATA SEQUENCE EPQGGLEELS GRWHSVALAS NKSDLIKPWG HFRVFIHSMS AKDGNLHGDI DATA SEQUENCE LIPQDGQcEK VSLTAFKTAT SNKFDLEYWG HNDLYLAEVD PKSYLILYMI DATA SEQUENCE NQYNDDTSLV AHLMVRDLSR QQDFLPAFES VCEDIGLHKD QIVVLSDDDR DATA SEQUENCE c 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.609 176.600 0.015 0.000 1.382 7 E CA 0.000 56.408 56.400 0.013 0.000 0.976 7 E CB 0.000 29.708 29.700 0.014 0.000 0.812 8 P HA 0.327 nan 4.420 nan 0.000 0.265 8 P C -0.591 176.720 177.300 0.018 0.000 1.193 8 P CA 0.299 63.408 63.100 0.015 0.000 0.765 8 P CB 0.538 32.245 31.700 0.012 0.000 0.823 9 Q N 1.648 121.461 119.800 0.021 0.000 2.632 9 Q HA 0.353 4.690 4.340 -0.005 0.000 0.352 9 Q C 0.708 176.724 176.000 0.026 0.000 0.821 9 Q CA -0.139 55.680 55.803 0.025 0.000 1.060 9 Q CB 0.409 29.166 28.738 0.033 0.000 1.429 9 Q HN 0.745 nan 8.270 nan 0.000 0.391 10 G N -0.146 108.666 108.800 0.020 0.000 2.187 10 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.261 10 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.261 10 G C 0.768 175.682 174.900 0.022 0.000 1.000 10 G CA 0.513 45.624 45.100 0.019 0.000 0.718 10 G HN 1.018 nan 8.290 nan 0.000 0.519 11 G N -1.787 107.027 108.800 0.024 0.000 2.238 11 G HA2 -0.111 3.847 3.960 -0.005 0.000 0.217 11 G HA3 -0.111 3.847 3.960 -0.005 0.000 0.217 11 G C 1.123 176.041 174.900 0.030 0.000 0.996 11 G CA 0.803 45.917 45.100 0.025 0.000 0.632 11 G HN 1.387 nan 8.290 nan 0.000 0.503 12 L N 2.108 123.354 121.223 0.037 0.000 2.131 12 L HA 0.079 4.416 4.340 -0.005 0.000 0.210 12 L C 2.864 179.752 176.870 0.030 0.000 1.092 12 L CA 2.810 57.675 54.840 0.041 0.000 0.759 12 L CB -0.273 41.823 42.059 0.063 0.000 0.903 12 L HN 0.553 nan 8.230 nan 0.000 0.435 13 E N -0.590 119.628 120.200 0.029 0.000 2.209 13 E HA -0.259 4.089 4.350 -0.005 0.000 0.196 13 E C 1.403 178.022 176.600 0.031 0.000 0.993 13 E CA 1.411 57.828 56.400 0.027 0.000 0.819 13 E CB -0.601 29.112 29.700 0.022 0.000 0.745 13 E HN 0.616 nan 8.360 nan 0.000 0.477 14 E N 0.362 120.583 120.200 0.034 0.000 2.418 14 E HA -0.054 4.293 4.350 -0.005 0.000 0.197 14 E C 1.723 178.372 176.600 0.081 0.000 1.026 14 E CA 0.330 56.752 56.400 0.037 0.000 0.862 14 E CB -0.033 29.686 29.700 0.031 0.000 0.799 14 E HN 0.264 nan 8.360 nan 0.000 0.518 15 L N 0.884 122.174 121.223 0.110 0.000 2.552 15 L HA 0.002 4.339 4.340 -0.005 0.000 0.227 15 L C 0.948 177.992 176.870 0.290 0.000 1.146 15 L CA 0.588 55.568 54.840 0.233 0.000 0.858 15 L CB -0.249 41.861 42.059 0.085 0.000 0.969 15 L HN -0.202 nan 8.230 nan 0.000 0.451 16 S N -0.497 115.282 115.700 0.131 0.000 2.584 16 S HA 0.539 5.006 4.470 -0.005 0.000 0.270 16 S C 0.795 175.415 174.600 0.032 0.000 1.346 16 S CA 0.186 58.440 58.200 0.091 0.000 1.018 16 S CB 0.696 63.918 63.200 0.037 0.000 0.899 16 S HN 0.565 nan 8.310 nan 0.000 0.542 17 G N 1.875 110.680 108.800 0.008 0.000 2.472 17 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.205 17 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.205 17 G C -1.227 173.575 174.900 -0.162 0.000 1.270 17 G CA -0.933 44.106 45.100 -0.102 0.000 0.974 17 G HN 0.597 nan 8.290 nan 0.000 0.542 18 R N -0.644 119.664 120.500 -0.320 0.000 2.357 18 R HA 0.586 4.923 4.340 -0.005 0.000 0.296 18 R C -0.780 175.179 176.300 -0.569 0.000 1.052 18 R CA -0.003 55.860 56.100 -0.394 0.000 0.988 18 R CB 0.786 30.856 30.300 -0.383 0.000 1.025 18 R HN 0.528 nan 8.270 nan 0.000 0.469 19 W N -0.031 121.011 121.300 -0.429 0.000 3.029 19 W HA 0.335 4.999 4.660 0.006 0.000 0.339 19 W C -0.368 175.815 176.519 -0.561 0.000 1.198 19 W CA -0.550 56.578 57.345 -0.362 0.000 1.148 19 W CB 1.348 30.694 29.460 -0.190 0.000 1.451 19 W HN 0.546 nan 8.180 nan 0.000 0.564 20 H N -0.045 119.186 119.070 0.268 0.000 2.689 20 H HA 0.415 4.967 4.556 -0.007 0.000 0.346 20 H C -0.595 174.834 175.328 0.169 0.000 1.037 20 H CA -0.823 55.315 56.048 0.151 0.000 1.234 20 H CB 1.801 31.605 29.762 0.071 0.000 1.572 20 H HN 0.085 nan 8.280 nan 0.000 0.524 21 S N 1.854 117.713 115.700 0.266 0.000 2.531 21 S HA 0.097 4.565 4.470 -0.005 0.000 0.279 21 S C 0.905 175.546 174.600 0.068 0.000 1.305 21 S CA -0.442 57.906 58.200 0.246 0.000 1.058 21 S CB 0.977 64.409 63.200 0.387 0.000 0.899 21 S HN 0.469 nan 8.310 nan 0.000 0.493 22 V N 1.527 121.442 119.914 0.002 0.000 3.151 22 V HA 0.470 4.588 4.120 -0.005 0.000 0.241 22 V C 0.572 176.588 176.094 -0.130 0.000 1.173 22 V CA 0.894 63.161 62.300 -0.054 0.000 1.154 22 V CB 0.112 31.928 31.823 -0.012 0.000 0.898 22 V HN 0.886 nan 8.190 nan 0.000 0.473 23 A N 0.019 122.679 122.820 -0.266 0.000 2.594 23 A HA 0.816 5.133 4.320 -0.005 0.000 0.295 23 A C -1.583 175.794 177.584 -0.346 0.000 1.071 23 A CA -0.362 51.512 52.037 -0.271 0.000 0.685 23 A CB 1.558 20.391 19.000 -0.279 0.000 1.285 23 A HN 0.156 nan 8.150 nan 0.000 0.405 24 L N 0.394 121.587 121.223 -0.050 0.000 2.333 24 L HA 0.948 5.286 4.340 -0.005 0.000 0.263 24 L C 0.154 177.193 176.870 0.282 0.000 1.014 24 L CA -0.805 54.077 54.840 0.069 0.000 0.820 24 L CB 2.276 44.343 42.059 0.013 0.000 1.352 24 L HN 1.046 nan 8.230 nan 0.000 0.421 25 A N 0.954 123.941 122.820 0.278 0.000 2.572 25 A HA 0.856 5.173 4.320 -0.005 0.000 0.295 25 A C -1.140 176.489 177.584 0.075 0.000 1.072 25 A CA -0.460 51.665 52.037 0.146 0.000 0.691 25 A CB 2.204 21.224 19.000 0.034 0.000 1.291 25 A HN 0.532 nan 8.150 nan 0.000 0.404 26 S N -0.341 115.376 115.700 0.030 0.000 2.565 26 S HA 0.367 4.834 4.470 -0.005 0.000 0.269 26 S C 0.504 175.100 174.600 -0.007 0.000 1.153 26 S CA 0.017 58.217 58.200 0.001 0.000 0.835 26 S CB 1.074 64.270 63.200 -0.006 0.000 1.122 26 S HN 1.123 nan 8.310 nan 0.000 0.462 27 N N 2.311 121.000 118.700 -0.017 0.000 2.396 27 N HA -0.076 4.661 4.740 -0.005 0.000 0.180 27 N C 0.229 175.735 175.510 -0.006 0.000 1.028 27 N CA 0.547 53.590 53.050 -0.012 0.000 0.893 27 N CB -0.054 38.424 38.487 -0.014 0.000 0.967 27 N HN 0.533 nan 8.380 nan 0.000 0.440 28 K N 1.431 121.826 120.400 -0.009 0.000 2.464 28 K HA 0.199 4.516 4.320 -0.005 0.000 0.252 28 K C 0.728 177.325 176.600 -0.005 0.000 1.000 28 K CA -0.340 55.943 56.287 -0.007 0.000 0.951 28 K CB 0.892 33.386 32.500 -0.010 0.000 1.183 28 K HN 0.073 nan 8.250 nan 0.000 0.445 29 S N 2.678 118.378 115.700 -0.000 0.000 2.400 29 S HA -0.162 4.305 4.470 -0.005 0.000 0.232 29 S C 1.017 175.616 174.600 -0.002 0.000 1.025 29 S CA 1.280 59.483 58.200 0.006 0.000 0.993 29 S CB -0.136 63.069 63.200 0.009 0.000 0.808 29 S HN 0.643 nan 8.310 nan 0.000 0.478 30 D N 1.788 122.178 120.400 -0.018 0.000 2.263 30 D HA 0.019 4.657 4.640 -0.005 0.000 0.208 30 D C 1.749 178.009 176.300 -0.067 0.000 0.971 30 D CA 0.673 54.646 54.000 -0.044 0.000 0.867 30 D CB -0.353 40.404 40.800 -0.071 0.000 0.929 30 D HN 0.435 nan 8.370 nan 0.000 0.492 31 L N 0.287 121.493 121.223 -0.028 0.000 2.201 31 L HA -0.036 4.301 4.340 -0.005 0.000 0.212 31 L C 2.163 179.087 176.870 0.090 0.000 1.105 31 L CA 0.781 55.645 54.840 0.040 0.000 0.775 31 L CB -0.194 41.928 42.059 0.106 0.000 0.913 31 L HN 0.145 nan 8.230 nan 0.000 0.440 32 I N -6.041 114.561 120.570 0.054 0.000 4.403 32 I HA 0.187 4.355 4.170 -0.005 0.000 0.331 32 I C 0.879 177.012 176.117 0.026 0.000 1.327 32 I CA -0.328 61.010 61.300 0.064 0.000 1.175 32 I CB 0.233 38.281 38.000 0.079 0.000 1.165 32 I HN -0.170 nan 8.210 nan 0.000 0.413 33 K N 2.507 122.910 120.400 0.006 0.000 2.156 33 K HA 0.340 4.657 4.320 -0.005 0.000 0.242 33 K C -2.233 174.330 176.600 -0.062 0.000 1.033 33 K CA -1.495 54.783 56.287 -0.015 0.000 0.878 33 K CB -0.386 32.112 32.500 -0.003 0.000 1.057 33 K HN -0.074 nan 8.250 nan 0.000 0.505 34 P HA -0.146 nan 4.420 nan 0.000 0.263 34 P C -0.652 176.480 177.300 -0.280 0.000 1.175 34 P CA 0.766 63.640 63.100 -0.377 0.000 0.761 34 P CB 0.014 31.426 31.700 -0.480 0.000 0.794 35 W N -0.059 121.230 121.300 -0.020 0.000 1.828 35 W HA -0.179 4.479 4.660 -0.004 0.000 0.253 35 W C 0.991 177.439 176.519 -0.117 0.000 1.019 35 W CA 0.214 57.529 57.345 -0.051 0.000 0.447 35 W CB -2.358 27.070 29.460 -0.054 0.000 2.033 35 W HN 0.492 nan 8.180 nan 0.000 1.268 36 G N -0.362 108.446 108.800 0.013 0.000 2.483 36 G HA2 0.288 4.245 3.960 -0.005 0.000 0.248 36 G HA3 0.288 4.245 3.960 -0.005 0.000 0.248 36 G C 0.344 175.191 174.900 -0.090 0.000 1.248 36 G CA 0.152 45.192 45.100 -0.101 0.000 0.838 36 G HN 0.563 nan 8.290 nan 0.000 0.566 37 H N 0.703 119.637 119.070 -0.227 0.000 2.421 37 H HA -0.074 4.479 4.556 -0.005 0.000 0.298 37 H C 1.005 176.153 175.328 -0.300 0.000 1.087 37 H CA 1.168 56.913 56.048 -0.504 0.000 1.330 37 H CB 0.119 29.223 29.762 -1.097 0.000 1.388 37 H HN 0.485 nan 8.280 nan 0.000 0.526 38 F N -0.097 119.928 119.950 0.125 0.000 2.639 38 F HA 0.181 4.705 4.527 -0.006 0.000 0.302 38 F C 1.064 176.894 175.800 0.050 0.000 1.097 38 F CA -0.240 57.862 58.000 0.170 0.000 1.294 38 F CB 0.545 39.646 39.000 0.168 0.000 1.027 38 F HN -0.142 nan 8.300 nan 0.000 0.550 39 R N 2.404 122.944 120.500 0.066 0.000 3.266 39 R HA 0.360 4.697 4.340 -0.005 0.000 0.224 39 R C -1.069 174.993 176.300 -0.396 0.000 1.525 39 R CA -0.018 56.023 56.100 -0.099 0.000 1.364 39 R CB -0.164 30.089 30.300 -0.080 0.000 1.276 39 R HN 0.124 nan 8.270 nan 0.000 0.660 40 V N -0.160 119.500 119.914 -0.423 0.000 3.007 40 V HA 0.686 4.804 4.120 -0.005 0.000 0.311 40 V C -1.186 174.663 176.094 -0.408 0.000 1.120 40 V CA -1.190 60.773 62.300 -0.561 0.000 0.980 40 V CB 1.903 33.596 31.823 -0.217 0.000 1.033 40 V HN 0.191 nan 8.190 nan 0.000 0.429 41 F N 2.568 122.594 119.950 0.126 0.000 2.522 41 F HA 0.750 5.274 4.527 -0.005 0.000 0.324 41 F C -0.082 175.781 175.800 0.106 0.000 1.077 41 F CA -1.500 56.593 58.000 0.156 0.000 0.944 41 F CB 1.642 40.716 39.000 0.123 0.000 1.175 41 F HN 0.555 nan 8.300 nan 0.000 0.468 42 I N 1.750 122.490 120.570 0.283 0.000 2.575 42 I HA 0.127 4.294 4.170 -0.005 0.000 0.285 42 I C 0.728 176.948 176.117 0.170 0.000 1.085 42 I CA 0.573 61.945 61.300 0.120 0.000 1.403 42 I CB 0.598 38.593 38.000 -0.009 0.000 1.409 42 I HN 0.742 nan 8.210 nan 0.000 0.557 43 H N 4.354 123.455 119.070 0.051 0.000 2.368 43 H HA 0.412 4.967 4.556 -0.003 0.000 0.311 43 H C 0.030 175.368 175.328 0.017 0.000 1.042 43 H CA 0.869 56.935 56.048 0.030 0.000 1.377 43 H CB 0.411 30.194 29.762 0.034 0.000 1.473 43 H HN 0.634 nan 8.280 nan 0.000 0.593 44 S N -0.297 115.461 115.700 0.097 0.000 2.588 44 S HA 0.535 5.002 4.470 -0.005 0.000 0.269 44 S C -1.032 173.632 174.600 0.106 0.000 1.157 44 S CA -1.109 57.134 58.200 0.072 0.000 0.824 44 S CB 2.321 65.562 63.200 0.068 0.000 1.126 44 S HN 0.239 nan 8.310 nan 0.000 0.464 45 M N 1.468 121.144 119.600 0.127 0.000 2.619 45 M HA 0.693 5.170 4.480 -0.005 0.000 0.297 45 M C -0.937 175.403 176.300 0.066 0.000 1.229 45 M CA -0.640 54.700 55.300 0.067 0.000 0.860 45 M CB 2.468 35.091 32.600 0.038 0.000 1.741 45 M HN 0.764 nan 8.290 nan 0.000 0.462 46 S N 0.901 116.631 115.700 0.050 0.000 2.619 46 S HA 0.767 5.234 4.470 -0.005 0.000 0.280 46 S C -1.300 173.345 174.600 0.075 0.000 1.150 46 S CA -0.595 57.643 58.200 0.063 0.000 0.978 46 S CB 1.428 64.668 63.200 0.066 0.000 1.041 46 S HN 0.761 nan 8.310 nan 0.000 0.485 47 A N 4.466 127.313 122.820 0.046 0.000 2.320 47 A HA 0.722 5.039 4.320 -0.005 0.000 0.287 47 A C -0.095 177.540 177.584 0.086 0.000 1.181 47 A CA -0.334 51.721 52.037 0.031 0.000 0.831 47 A CB 0.396 19.404 19.000 0.013 0.000 1.102 47 A HN 0.736 nan 8.150 nan 0.000 0.513 48 K N 2.286 122.764 120.400 0.130 0.000 2.535 48 K HA 0.320 4.638 4.320 -0.005 0.000 0.251 48 K C -1.114 175.560 176.600 0.124 0.000 0.942 48 K CA -0.521 55.848 56.287 0.137 0.000 0.798 48 K CB 1.059 33.654 32.500 0.158 0.000 1.267 48 K HN 0.748 nan 8.250 nan 0.000 0.434 49 D N 2.624 123.070 120.400 0.075 0.000 2.911 49 D HA -0.208 4.429 4.640 -0.005 0.000 0.227 49 D C 0.631 176.961 176.300 0.050 0.000 1.164 49 D CA 1.669 55.705 54.000 0.060 0.000 0.782 49 D CB -1.106 39.736 40.800 0.070 0.000 1.094 49 D HN 1.105 nan 8.370 nan 0.000 0.425 50 G N -0.375 108.454 108.800 0.048 0.000 2.184 50 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.264 50 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.264 50 G C 0.158 175.116 174.900 0.095 0.000 0.975 50 G CA 0.578 45.715 45.100 0.061 0.000 0.642 50 G HN 0.558 nan 8.290 nan 0.000 0.536 51 N N -0.491 118.210 118.700 0.002 0.000 2.495 51 N HA 0.670 5.407 4.740 -0.005 0.000 0.280 51 N C -0.236 175.074 175.510 -0.334 0.000 1.168 51 N CA -0.570 52.394 53.050 -0.143 0.000 0.978 51 N CB 1.259 39.498 38.487 -0.413 0.000 1.191 51 N HN 0.154 nan 8.380 nan 0.000 0.497 52 L N 1.980 122.908 121.223 -0.491 0.000 2.280 52 L HA 0.324 4.661 4.340 -0.005 0.000 0.287 52 L C -0.804 175.727 176.870 -0.564 0.000 1.023 52 L CA -0.570 53.962 54.840 -0.514 0.000 0.819 52 L CB 0.468 42.150 42.059 -0.629 0.000 1.212 52 L HN 0.536 nan 8.230 nan 0.000 0.420 53 H N 1.800 120.765 119.070 -0.174 0.000 2.488 53 H HA 0.615 5.167 4.556 -0.006 0.000 0.322 53 H C 0.282 175.537 175.328 -0.123 0.000 1.078 53 H CA -0.340 55.616 56.048 -0.153 0.000 1.260 53 H CB 1.689 31.380 29.762 -0.119 0.000 1.425 53 H HN 0.673 nan 8.280 nan 0.000 0.471 54 G N 1.803 110.591 108.800 -0.021 0.000 2.519 54 G HA2 0.342 4.299 3.960 -0.005 0.000 0.307 54 G HA3 0.342 4.299 3.960 -0.005 0.000 0.307 54 G C -1.198 173.695 174.900 -0.012 0.000 1.266 54 G CA -0.734 44.345 45.100 -0.036 0.000 0.970 54 G HN 0.509 nan 8.290 nan 0.000 0.481 55 D N 0.664 121.079 120.400 0.025 0.000 2.256 55 D HA 0.474 5.111 4.640 -0.005 0.000 0.240 55 D C 0.386 176.714 176.300 0.046 0.000 1.062 55 D CA 0.016 54.034 54.000 0.030 0.000 0.832 55 D CB 2.082 42.914 40.800 0.054 0.000 1.135 55 D HN 0.550 nan 8.370 nan 0.000 0.484 56 I N -1.583 118.988 120.570 0.002 0.000 2.797 56 I HA 0.594 4.761 4.170 -0.005 0.000 0.307 56 I C -1.077 175.058 176.117 0.031 0.000 1.033 56 I CA -1.068 60.237 61.300 0.008 0.000 1.071 56 I CB 1.707 39.652 38.000 -0.092 0.000 1.255 56 I HN 0.031 nan 8.210 nan 0.000 0.445 57 L N 4.936 126.205 121.223 0.076 0.000 2.333 57 L HA 0.555 4.893 4.340 -0.005 0.000 0.280 57 L C -0.716 176.167 176.870 0.022 0.000 1.004 57 L CA -0.479 54.419 54.840 0.098 0.000 0.820 57 L CB 1.845 44.035 42.059 0.218 0.000 1.247 57 L HN 0.522 nan 8.230 nan 0.000 0.416 58 I N 5.382 125.964 120.570 0.020 0.000 2.328 58 I HA 0.305 4.472 4.170 -0.005 0.000 0.287 58 I C -2.087 174.053 176.117 0.038 0.000 1.012 58 I CA -1.957 59.335 61.300 -0.014 0.000 1.195 58 I CB 1.709 39.744 38.000 0.058 0.000 1.350 58 I HN 0.313 nan 8.210 nan 0.000 0.464 59 P HA 0.095 nan 4.420 nan 0.000 0.276 59 P C -0.695 176.673 177.300 0.112 0.000 1.243 59 P CA -0.130 63.024 63.100 0.091 0.000 0.768 59 P CB 0.852 32.613 31.700 0.101 0.000 0.856 60 Q N 1.030 120.919 119.800 0.149 0.000 2.172 60 Q HA 0.094 4.431 4.340 -0.005 0.000 0.217 60 Q C -0.442 175.740 176.000 0.303 0.000 0.832 60 Q CA -0.293 55.642 55.803 0.220 0.000 1.010 60 Q CB 0.132 28.966 28.738 0.159 0.000 1.133 60 Q HN 0.454 nan 8.270 nan 0.000 0.489 61 D N -0.094 120.443 120.400 0.229 0.000 3.187 61 D HA -0.159 4.478 4.640 -0.005 0.000 0.244 61 D C 0.524 176.932 176.300 0.180 0.000 1.114 61 D CA 1.438 55.576 54.000 0.231 0.000 0.920 61 D CB -1.004 40.193 40.800 0.662 0.000 0.970 61 D HN 0.581 nan 8.370 nan 0.000 0.418 62 G N 1.890 110.759 108.800 0.114 0.000 2.475 62 G HA2 -0.195 3.763 3.960 -0.005 0.000 0.198 62 G HA3 -0.195 3.763 3.960 -0.005 0.000 0.198 62 G C 0.147 175.095 174.900 0.081 0.000 2.226 62 G CA 0.214 45.369 45.100 0.092 0.000 1.626 62 G HN 0.517 nan 8.290 nan 0.000 0.534 63 Q N -0.190 119.662 119.800 0.087 0.000 2.222 63 Q HA 0.657 4.995 4.340 -0.005 0.000 0.211 63 Q C -0.670 175.385 176.000 0.091 0.000 1.013 63 Q CA -0.194 55.656 55.803 0.078 0.000 0.993 63 Q CB 1.862 30.640 28.738 0.067 0.000 1.151 63 Q HN 0.526 nan 8.270 nan 0.000 0.544 64 c N 0.054 118.704 118.600 0.083 0.000 2.802 64 c HA 0.426 4.993 4.570 -0.005 0.000 0.307 64 c C -0.607 173.524 174.090 0.067 0.000 1.222 64 c CA -0.663 55.721 56.329 0.091 0.000 1.580 64 c CB 1.784 44.362 42.510 0.114 0.000 2.119 64 c HN 0.820 nan 8.230 nan 0.000 0.479 65 E N 1.752 121.991 120.200 0.065 0.000 2.166 65 E HA 0.324 4.671 4.350 -0.005 0.000 0.275 65 E C -0.838 175.782 176.600 0.032 0.000 0.941 65 E CA -0.399 56.028 56.400 0.046 0.000 0.784 65 E CB 0.934 30.667 29.700 0.055 0.000 1.115 65 E HN 0.600 nan 8.360 nan 0.000 0.399 66 K N 3.604 124.009 120.400 0.007 0.000 2.227 66 K HA 0.343 4.660 4.320 -0.005 0.000 0.280 66 K C -1.327 175.268 176.600 -0.008 0.000 1.041 66 K CA -0.520 55.758 56.287 -0.015 0.000 0.905 66 K CB 1.081 33.544 32.500 -0.063 0.000 1.068 66 K HN 0.272 nan 8.250 nan 0.000 0.470 67 V N 2.640 122.551 119.914 -0.006 0.000 2.735 67 V HA 0.289 4.406 4.120 -0.005 0.000 0.310 67 V C -0.681 175.404 176.094 -0.015 0.000 1.061 67 V CA -0.889 61.410 62.300 -0.001 0.000 0.913 67 V CB 2.195 34.032 31.823 0.024 0.000 1.005 67 V HN 0.815 nan 8.190 nan 0.000 0.428 68 S N 4.863 120.556 115.700 -0.010 0.000 2.462 68 S HA 0.805 5.272 4.470 -0.005 0.000 0.294 68 S C -0.603 173.993 174.600 -0.006 0.000 1.144 68 S CA -0.458 57.734 58.200 -0.013 0.000 1.088 68 S CB 0.853 64.045 63.200 -0.014 0.000 1.009 68 S HN 0.483 nan 8.310 nan 0.000 0.484 69 L N 1.873 123.085 121.223 -0.020 0.000 2.371 69 L HA 0.589 4.926 4.340 -0.005 0.000 0.262 69 L C -0.370 176.477 176.870 -0.039 0.000 1.006 69 L CA -0.703 54.128 54.840 -0.016 0.000 0.818 69 L CB 2.519 44.546 42.059 -0.053 0.000 1.354 69 L HN 0.464 nan 8.230 nan 0.000 0.415 70 T N 1.385 115.898 114.554 -0.068 0.000 2.770 70 T HA 0.540 4.887 4.350 -0.005 0.000 0.283 70 T C -0.137 174.412 174.700 -0.251 0.000 0.988 70 T CA -0.442 61.501 62.100 -0.261 0.000 0.957 70 T CB 1.568 70.134 68.868 -0.503 0.000 0.930 70 T HN 0.608 nan 8.240 nan 0.000 0.443 71 A N 4.045 126.691 122.820 -0.290 0.000 2.343 71 A HA 0.591 4.908 4.320 -0.005 0.000 0.305 71 A C -0.225 177.354 177.584 -0.009 0.000 1.308 71 A CA -0.456 51.500 52.037 -0.134 0.000 0.949 71 A CB -0.594 18.163 19.000 -0.404 0.000 1.148 71 A HN 0.797 nan 8.150 nan 0.000 0.545 72 F N 2.920 122.927 119.950 0.095 0.000 2.467 72 F HA 0.205 4.730 4.527 -0.003 0.000 0.362 72 F C 1.417 177.319 175.800 0.170 0.000 1.090 72 F CA -0.054 58.009 58.000 0.105 0.000 1.202 72 F CB 0.974 40.014 39.000 0.067 0.000 1.113 72 F HN 0.625 nan 8.300 nan 0.000 0.541 73 K N 1.353 121.910 120.400 0.261 0.000 2.380 73 K HA 0.338 4.655 4.320 -0.005 0.000 0.267 73 K C -0.039 176.517 176.600 -0.073 0.000 0.990 73 K CA -0.394 55.884 56.287 -0.016 0.000 0.946 73 K CB 0.639 33.132 32.500 -0.012 0.000 0.937 73 K HN 0.707 nan 8.250 nan 0.000 0.491 74 T N -2.804 111.604 114.554 -0.243 0.000 2.888 74 T HA 0.513 4.860 4.350 -0.005 0.000 0.288 74 T C 0.949 175.558 174.700 -0.152 0.000 1.063 74 T CA -0.507 61.498 62.100 -0.159 0.000 1.010 74 T CB 1.601 70.365 68.868 -0.173 0.000 1.214 74 T HN 0.559 nan 8.240 nan 0.000 0.533 75 A N 0.366 123.128 122.820 -0.097 0.000 2.067 75 A HA 0.244 4.561 4.320 -0.005 0.000 0.219 75 A C 1.249 178.783 177.584 -0.084 0.000 1.158 75 A CA 0.644 52.637 52.037 -0.075 0.000 0.661 75 A CB -0.977 17.996 19.000 -0.045 0.000 0.801 75 A HN 0.826 nan 8.150 nan 0.000 0.452 76 T N 0.764 115.255 114.554 -0.105 0.000 2.780 76 T HA 0.381 4.728 4.350 -0.005 0.000 0.294 76 T C 0.237 174.842 174.700 -0.159 0.000 0.949 76 T CA -0.069 61.976 62.100 -0.091 0.000 1.074 76 T CB 1.224 70.059 68.868 -0.055 0.000 0.910 76 T HN 0.195 nan 8.240 nan 0.000 0.501 77 S N 2.522 118.153 115.700 -0.115 0.000 2.614 77 S HA 0.175 4.642 4.470 -0.005 0.000 0.265 77 S C 1.046 175.568 174.600 -0.130 0.000 1.303 77 S CA -0.431 57.678 58.200 -0.153 0.000 1.000 77 S CB 0.045 63.196 63.200 -0.082 0.000 0.935 77 S HN 0.853 nan 8.310 nan 0.000 0.551 78 N N 0.313 118.924 118.700 -0.148 0.000 2.732 78 N HA -0.175 4.562 4.740 -0.005 0.000 0.250 78 N C -0.506 174.956 175.510 -0.081 0.000 1.097 78 N CA 1.249 54.292 53.050 -0.011 0.000 0.812 78 N CB -0.917 37.612 38.487 0.071 0.000 1.148 78 N HN 0.645 nan 8.380 nan 0.000 0.572 79 K N -0.046 120.108 120.400 -0.410 0.000 2.345 79 K HA 0.554 4.871 4.320 -0.005 0.000 0.255 79 K C -1.182 174.998 176.600 -0.700 0.000 0.934 79 K CA -0.374 55.615 56.287 -0.497 0.000 0.801 79 K CB 0.929 33.179 32.500 -0.418 0.000 1.137 79 K HN -0.097 nan 8.250 nan 0.000 0.424 80 F N 1.088 120.867 119.950 -0.284 0.000 2.599 80 F HA 0.302 4.826 4.527 -0.006 0.000 0.311 80 F C -0.187 175.545 175.800 -0.112 0.000 1.076 80 F CA -0.995 56.919 58.000 -0.143 0.000 0.937 80 F CB 1.773 40.697 39.000 -0.128 0.000 1.282 80 F HN 0.386 nan 8.300 nan 0.000 0.460 81 D N 2.220 122.740 120.400 0.199 0.000 2.225 81 D HA 0.448 5.085 4.640 -0.005 0.000 0.248 81 D C -1.088 175.347 176.300 0.226 0.000 1.096 81 D CA -0.054 54.053 54.000 0.179 0.000 0.863 81 D CB 2.098 43.024 40.800 0.210 0.000 1.156 81 D HN 0.288 nan 8.370 nan 0.000 0.450 82 L N 2.352 123.624 121.223 0.081 0.000 2.406 82 L HA 0.240 4.577 4.340 -0.005 0.000 0.272 82 L C -1.044 175.901 176.870 0.124 0.000 0.980 82 L CA -0.528 54.393 54.840 0.134 0.000 0.831 82 L CB 1.656 43.757 42.059 0.070 0.000 1.253 82 L HN 0.071 nan 8.230 nan 0.000 0.406 83 E N 5.447 125.770 120.200 0.206 0.000 2.046 83 E HA 0.306 4.653 4.350 -0.005 0.000 0.279 83 E C -1.649 175.093 176.600 0.237 0.000 0.989 83 E CA -0.103 56.413 56.400 0.194 0.000 0.798 83 E CB 1.289 31.084 29.700 0.159 0.000 1.086 83 E HN 0.519 nan 8.360 nan 0.000 0.399 84 Y N 1.554 121.903 120.300 0.081 0.000 2.299 84 Y HA 0.150 4.698 4.550 -0.003 0.000 0.318 84 Y C -1.249 174.731 175.900 0.133 0.000 1.205 84 Y CA -1.013 57.097 58.100 0.017 0.000 1.106 84 Y CB 0.546 39.022 38.460 0.026 0.000 1.246 84 Y HN 0.616 nan 8.280 nan 0.000 0.415 85 W N 4.688 125.702 121.300 -0.476 0.000 6.486 85 W HA 0.027 4.683 4.660 -0.006 0.000 0.411 85 W C 1.013 177.642 176.519 0.184 0.000 1.595 85 W CA 1.962 59.125 57.345 -0.304 0.000 1.075 85 W CB -1.107 27.968 29.460 -0.643 0.000 2.798 85 W HN 1.325 nan 8.180 nan 0.000 1.534 86 G N -1.065 107.959 108.800 0.372 0.000 2.466 86 G HA2 -0.056 3.902 3.960 -0.005 0.000 0.316 86 G HA3 -0.056 3.902 3.960 -0.005 0.000 0.316 86 G C -0.885 174.193 174.900 0.297 0.000 1.270 86 G CA -0.444 44.892 45.100 0.394 0.000 0.982 86 G HN 0.777 nan 8.290 nan 0.000 0.506 87 H N 1.466 120.653 119.070 0.194 0.000 2.527 87 H HA 0.658 5.211 4.556 -0.005 0.000 0.321 87 H C 0.104 175.544 175.328 0.188 0.000 1.087 87 H CA -0.341 55.797 56.048 0.150 0.000 1.337 87 H CB 0.530 30.341 29.762 0.083 0.000 1.440 87 H HN 0.501 nan 8.280 nan 0.000 0.490 88 N N 4.504 122.867 118.700 -0.561 0.000 2.342 88 N HA 0.130 4.867 4.740 -0.005 0.000 0.293 88 N C -1.284 173.914 175.510 -0.520 0.000 1.026 88 N CA -0.686 52.164 53.050 -0.333 0.000 0.857 88 N CB 1.759 40.246 38.487 -0.001 0.000 1.256 88 N HN 0.642 nan 8.380 nan 0.000 0.484 89 D N 2.128 122.400 120.400 -0.213 0.000 2.347 89 D HA 0.199 4.836 4.640 -0.005 0.000 0.235 89 D C -0.102 176.082 176.300 -0.193 0.000 1.149 89 D CA -0.124 53.788 54.000 -0.146 0.000 0.850 89 D CB 1.730 42.553 40.800 0.038 0.000 1.061 89 D HN 0.329 nan 8.370 nan 0.000 0.487 90 L N 3.415 124.466 121.223 -0.286 0.000 2.295 90 L HA 0.373 4.710 4.340 -0.005 0.000 0.285 90 L C -1.429 175.191 176.870 -0.416 0.000 1.035 90 L CA -0.655 54.053 54.840 -0.221 0.000 0.806 90 L CB 0.606 42.614 42.059 -0.086 0.000 1.214 90 L HN 0.237 nan 8.230 nan 0.000 0.426 91 Y N 4.931 125.050 120.300 -0.300 0.000 2.350 91 Y HA 0.413 4.960 4.550 -0.006 0.000 0.338 91 Y C -0.397 175.331 175.900 -0.287 0.000 0.961 91 Y CA -0.711 57.169 58.100 -0.365 0.000 1.100 91 Y CB 1.755 39.727 38.460 -0.814 0.000 1.179 91 Y HN 0.373 nan 8.280 nan 0.000 0.454 92 L N 3.617 124.862 121.223 0.036 0.000 2.315 92 L HA 0.329 4.666 4.340 -0.005 0.000 0.283 92 L C 0.865 177.768 176.870 0.056 0.000 1.089 92 L CA -0.074 54.773 54.840 0.012 0.000 0.833 92 L CB 0.962 43.037 42.059 0.027 0.000 1.170 92 L HN 0.937 nan 8.230 nan 0.000 0.442 93 A N 3.576 126.448 122.820 0.086 0.000 1.887 93 A HA 0.099 4.417 4.320 -0.005 0.000 0.210 93 A C 0.691 178.336 177.584 0.101 0.000 1.221 93 A CA 0.530 52.669 52.037 0.171 0.000 0.635 93 A CB 0.251 19.437 19.000 0.311 0.000 0.881 93 A HN 0.714 nan 8.150 nan 0.000 0.456 94 E N -0.468 119.761 120.200 0.050 0.000 2.287 94 E HA 0.532 4.879 4.350 -0.005 0.000 0.274 94 E C -2.136 174.324 176.600 -0.234 0.000 0.896 94 E CA -0.397 56.000 56.400 -0.006 0.000 0.788 94 E CB 2.115 31.897 29.700 0.136 0.000 1.244 94 E HN 0.087 nan 8.360 nan 0.000 0.408 95 V N 3.246 122.971 119.914 -0.316 0.000 2.733 95 V HA 0.367 4.484 4.120 -0.005 0.000 0.306 95 V C -1.084 174.760 176.094 -0.417 0.000 1.084 95 V CA -0.913 61.113 62.300 -0.456 0.000 0.905 95 V CB 2.005 33.688 31.823 -0.234 0.000 1.010 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 D N 5.317 125.398 120.400 -0.533 0.000 2.462 96 D HA 0.457 5.094 4.640 -0.005 0.000 0.245 96 D C -2.025 174.264 176.300 -0.018 0.000 1.122 96 D CA -2.067 51.833 54.000 -0.166 0.000 0.864 96 D CB 2.837 43.629 40.800 -0.012 0.000 1.098 96 D HN 0.156 nan 8.370 nan 0.000 0.541 97 P HA -0.086 nan 4.420 nan 0.000 0.221 97 P C 0.747 178.065 177.300 0.031 0.000 1.145 97 P CA 1.004 64.185 63.100 0.134 0.000 0.795 97 P CB 0.334 32.080 31.700 0.077 0.000 0.775 98 K N -1.061 119.346 120.400 0.012 0.000 2.400 98 K HA 0.086 4.403 4.320 -0.005 0.000 0.194 98 K C 1.509 178.100 176.600 -0.015 0.000 1.033 98 K CA 1.222 57.492 56.287 -0.029 0.000 1.021 98 K CB 0.149 32.656 32.500 0.012 0.000 0.808 98 K HN 0.266 nan 8.250 nan 0.000 0.505 99 S N -1.334 114.402 115.700 0.060 0.000 3.113 99 S HA 0.058 4.525 4.470 -0.005 0.000 0.265 99 S C -0.049 174.671 174.600 0.201 0.000 1.079 99 S CA -0.714 57.570 58.200 0.140 0.000 0.892 99 S CB -0.003 63.354 63.200 0.262 0.000 0.880 99 S HN 0.310 nan 8.310 nan 0.000 0.444 100 Y N -0.218 120.061 120.300 -0.034 0.000 2.624 100 Y HA 0.819 5.364 4.550 -0.008 0.000 0.334 100 Y C -1.825 174.040 175.900 -0.057 0.000 1.155 100 Y CA -1.500 56.542 58.100 -0.096 0.000 1.046 100 Y CB 1.312 39.249 38.460 -0.873 0.000 1.316 100 Y HN 0.329 nan 8.280 nan 0.000 0.457 101 L N 4.039 125.110 121.223 -0.254 0.000 2.464 101 L HA 0.709 5.046 4.340 -0.005 0.000 0.266 101 L C -1.960 174.796 176.870 -0.190 0.000 0.965 101 L CA -0.755 53.811 54.840 -0.456 0.000 0.833 101 L CB 1.803 43.351 42.059 -0.852 0.000 1.296 101 L HN 0.801 nan 8.230 nan 0.000 0.405 102 I N 5.869 126.390 120.570 -0.082 0.000 2.389 102 I HA 0.432 4.599 4.170 -0.005 0.000 0.288 102 I C -0.828 175.348 176.117 0.098 0.000 0.999 102 I CA -0.703 60.673 61.300 0.126 0.000 1.129 102 I CB 1.785 39.979 38.000 0.324 0.000 1.288 102 I HN 0.445 nan 8.210 nan 0.000 0.444 103 L N 5.635 126.938 121.223 0.134 0.000 2.309 103 L HA 0.816 5.153 4.340 -0.005 0.000 0.261 103 L C -1.050 175.980 176.870 0.266 0.000 1.021 103 L CA -0.787 54.113 54.840 0.099 0.000 0.823 103 L CB 1.460 43.485 42.059 -0.057 0.000 1.366 103 L HN 0.542 nan 8.230 nan 0.000 0.423 104 Y N 0.047 120.442 120.300 0.157 0.000 2.588 104 Y HA 0.902 5.449 4.550 -0.005 0.000 0.343 104 Y C -0.849 175.160 175.900 0.181 0.000 1.065 104 Y CA -1.510 56.681 58.100 0.152 0.000 1.038 104 Y CB 1.818 40.342 38.460 0.107 0.000 1.297 104 Y HN 0.946 nan 8.280 nan 0.000 0.467 105 M N 2.154 121.909 119.600 0.259 0.000 2.484 105 M HA 0.679 5.156 4.480 -0.005 0.000 0.289 105 M C -2.184 174.234 176.300 0.197 0.000 1.206 105 M CA -0.867 54.541 55.300 0.179 0.000 0.892 105 M CB 2.870 35.515 32.600 0.075 0.000 1.712 105 M HN 0.681 nan 8.290 nan 0.000 0.462 106 I N 2.744 123.441 120.570 0.212 0.000 2.307 106 I HA 0.296 4.464 4.170 -0.005 0.000 0.289 106 I C -0.511 175.672 176.117 0.109 0.000 1.021 106 I CA -0.338 61.062 61.300 0.168 0.000 1.224 106 I CB 1.006 39.139 38.000 0.222 0.000 1.376 106 I HN 0.749 nan 8.210 nan 0.000 0.470 107 N N 5.327 124.070 118.700 0.073 0.000 2.455 107 N HA 0.265 5.002 4.740 -0.005 0.000 0.280 107 N C -0.751 174.865 175.510 0.177 0.000 1.055 107 N CA -0.366 52.756 53.050 0.119 0.000 0.961 107 N CB 1.041 39.564 38.487 0.059 0.000 1.121 107 N HN 0.492 nan 8.380 nan 0.000 0.476 108 Q N 3.105 123.047 119.800 0.238 0.000 2.325 108 Q HA 0.355 4.692 4.340 -0.005 0.000 0.270 108 Q C -2.132 174.057 176.000 0.316 0.000 1.020 108 Q CA -0.682 55.268 55.803 0.244 0.000 0.785 108 Q CB 0.726 29.595 28.738 0.219 0.000 1.259 108 Q HN 0.705 nan 8.270 nan 0.000 0.452 109 Y N 4.480 124.873 120.300 0.154 0.000 2.322 109 Y HA 0.363 4.910 4.550 -0.005 0.000 0.324 109 Y C -0.769 175.201 175.900 0.118 0.000 1.027 109 Y CA -0.799 57.395 58.100 0.158 0.000 1.179 109 Y CB 1.136 39.719 38.460 0.205 0.000 1.136 109 Y HN 0.857 nan 8.280 nan 0.000 0.449 110 N N 5.715 124.295 118.700 -0.200 0.000 2.669 110 N HA -0.249 4.488 4.740 -0.005 0.000 0.266 110 N C -0.329 175.191 175.510 0.018 0.000 1.024 110 N CA 1.845 54.826 53.050 -0.115 0.000 0.766 110 N CB -0.690 37.712 38.487 -0.142 0.000 0.898 110 N HN 0.914 nan 8.380 nan 0.000 0.548 111 D N -2.192 118.228 120.400 0.034 0.000 3.006 111 D HA -0.180 4.457 4.640 -0.005 0.000 0.208 111 D C -0.491 175.857 176.300 0.080 0.000 1.116 111 D CA 1.658 55.689 54.000 0.051 0.000 0.998 111 D CB -0.653 40.167 40.800 0.034 0.000 1.124 111 D HN 0.564 nan 8.370 nan 0.000 0.413 112 D N -0.216 120.256 120.400 0.119 0.000 2.163 112 D HA 0.507 5.144 4.640 -0.005 0.000 0.248 112 D C 0.498 176.883 176.300 0.142 0.000 1.035 112 D CA -0.067 54.010 54.000 0.129 0.000 0.872 112 D CB 1.265 42.159 40.800 0.156 0.000 1.183 112 D HN 0.121 nan 8.370 nan 0.000 0.445 113 T N -1.579 113.040 114.554 0.109 0.000 2.887 113 T HA 0.811 5.158 4.350 -0.005 0.000 0.288 113 T C -0.213 174.532 174.700 0.074 0.000 1.021 113 T CA -0.733 61.431 62.100 0.105 0.000 1.000 113 T CB 1.483 70.408 68.868 0.095 0.000 1.034 113 T HN 0.105 nan 8.240 nan 0.000 0.467 114 S N 0.833 116.568 115.700 0.059 0.000 2.627 114 S HA 0.741 5.208 4.470 -0.005 0.000 0.283 114 S C -1.583 173.012 174.600 -0.007 0.000 1.127 114 S CA -0.853 57.354 58.200 0.011 0.000 0.863 114 S CB 1.665 64.853 63.200 -0.021 0.000 1.121 114 S HN 0.846 nan 8.310 nan 0.000 0.479 115 L N 2.243 123.452 121.223 -0.023 0.000 2.341 115 L HA 0.807 5.144 4.340 -0.005 0.000 0.278 115 L C -1.502 175.342 176.870 -0.044 0.000 1.005 115 L CA -0.377 54.459 54.840 -0.007 0.000 0.818 115 L CB 1.407 43.462 42.059 -0.006 0.000 1.259 115 L HN 0.491 nan 8.230 nan 0.000 0.418 116 V N 4.401 124.295 119.914 -0.034 0.000 2.638 116 V HA 0.922 5.039 4.120 -0.005 0.000 0.306 116 V C -0.192 175.982 176.094 0.134 0.000 1.052 116 V CA -0.349 61.934 62.300 -0.029 0.000 0.885 116 V CB 1.435 33.110 31.823 -0.246 0.000 0.999 116 V HN 0.978 nan 8.190 nan 0.000 0.424 117 A N 3.073 126.015 122.820 0.203 0.000 2.384 117 A HA 0.921 5.238 4.320 -0.005 0.000 0.312 117 A C -1.154 176.724 177.584 0.489 0.000 1.113 117 A CA -0.584 51.671 52.037 0.362 0.000 0.779 117 A CB 1.553 20.721 19.000 0.280 0.000 1.307 117 A HN 1.062 nan 8.150 nan 0.000 0.436 118 H N -0.081 119.215 119.070 0.377 0.000 2.947 118 H HA 0.538 5.091 4.556 -0.005 0.000 0.354 118 H C -1.851 173.429 175.328 -0.079 0.000 1.085 118 H CA -0.563 55.554 56.048 0.114 0.000 1.253 118 H CB 1.416 31.221 29.762 0.070 0.000 1.757 118 H HN 0.681 nan 8.280 nan 0.000 0.523 119 L N 6.717 127.754 121.223 -0.310 0.000 2.313 119 L HA 0.534 4.871 4.340 -0.005 0.000 0.283 119 L C -1.091 175.783 176.870 0.007 0.000 1.013 119 L CA -0.461 54.202 54.840 -0.294 0.000 0.816 119 L CB 1.046 42.634 42.059 -0.785 0.000 1.236 119 L HN 0.748 nan 8.230 nan 0.000 0.419 120 M N 5.476 125.117 119.600 0.068 0.000 2.644 120 M HA 0.879 5.357 4.480 -0.005 0.000 0.304 120 M C -1.237 175.237 176.300 0.290 0.000 1.215 120 M CA -0.893 54.502 55.300 0.158 0.000 0.871 120 M CB 2.128 34.765 32.600 0.061 0.000 1.740 120 M HN 0.409 nan 8.290 nan 0.000 0.464 121 V N -0.384 119.790 119.914 0.434 0.000 3.040 121 V HA 0.628 4.745 4.120 -0.005 0.000 0.312 121 V C 0.437 176.778 176.094 0.412 0.000 1.115 121 V CA -0.887 61.688 62.300 0.457 0.000 0.998 121 V CB 2.139 34.164 31.823 0.337 0.000 1.042 121 V HN 1.011 nan 8.190 nan 0.000 0.433 122 R N 0.615 121.200 120.500 0.142 0.000 2.119 122 R HA 0.182 4.519 4.340 -0.005 0.000 0.222 122 R C 0.020 176.386 176.300 0.110 0.000 1.088 122 R CA 1.131 57.163 56.100 -0.112 0.000 0.984 122 R CB -0.222 29.906 30.300 -0.287 0.000 0.884 122 R HN 0.952 nan 8.270 nan 0.000 0.447 123 D N -0.456 120.023 120.400 0.131 0.000 2.686 123 D HA 0.141 4.778 4.640 -0.005 0.000 0.249 123 D C 0.713 177.032 176.300 0.033 0.000 1.260 123 D CA -0.279 53.754 54.000 0.055 0.000 0.910 123 D CB 1.341 42.164 40.800 0.038 0.000 1.323 123 D HN -0.177 nan 8.370 nan 0.000 0.561 124 L N 2.092 123.260 121.223 -0.091 0.000 2.362 124 L HA -0.078 4.259 4.340 -0.005 0.000 0.219 124 L C 2.006 178.848 176.870 -0.047 0.000 1.134 124 L CA 0.532 55.320 54.840 -0.087 0.000 0.807 124 L CB -0.123 41.816 42.059 -0.200 0.000 0.927 124 L HN 0.325 nan 8.230 nan 0.000 0.447 125 S N -0.222 115.453 115.700 -0.041 0.000 2.440 125 S HA -0.105 4.362 4.470 -0.005 0.000 0.238 125 S C 1.596 176.184 174.600 -0.019 0.000 1.010 125 S CA 1.021 59.203 58.200 -0.031 0.000 0.972 125 S CB -0.184 62.999 63.200 -0.028 0.000 0.774 125 S HN 0.437 nan 8.310 nan 0.000 0.501 126 R N 1.384 121.895 120.500 0.019 0.000 2.480 126 R HA 0.083 4.420 4.340 -0.005 0.000 0.277 126 R C 1.865 178.185 176.300 0.034 0.000 1.008 126 R CA -0.037 56.076 56.100 0.022 0.000 1.090 126 R CB -0.115 30.276 30.300 0.151 0.000 1.234 126 R HN 0.645 nan 8.270 nan 0.000 0.549 127 Q N 0.247 120.059 119.800 0.019 0.000 2.291 127 Q HA -0.230 4.108 4.340 -0.005 0.000 0.206 127 Q C 1.724 177.720 176.000 -0.007 0.000 0.976 127 Q CA 1.316 57.135 55.803 0.026 0.000 0.875 127 Q CB 0.003 28.739 28.738 -0.004 0.000 0.927 127 Q HN 0.119 nan 8.270 nan 0.000 0.450 128 Q N 1.139 120.905 119.800 -0.058 0.000 2.302 128 Q HA -0.075 4.262 4.340 -0.005 0.000 0.202 128 Q C 1.059 176.963 176.000 -0.161 0.000 0.936 128 Q CA 1.440 57.194 55.803 -0.082 0.000 0.886 128 Q CB 0.186 28.875 28.738 -0.082 0.000 0.986 128 Q HN 0.382 nan 8.270 nan 0.000 0.487 129 D N -0.528 119.687 120.400 -0.308 0.000 2.178 129 D HA -0.128 4.509 4.640 -0.005 0.000 0.201 129 D C 0.313 176.142 176.300 -0.784 0.000 0.980 129 D CA 1.036 54.660 54.000 -0.628 0.000 0.842 129 D CB 0.035 40.243 40.800 -0.987 0.000 0.948 129 D HN 0.341 nan 8.370 nan 0.000 0.472 130 F N -0.290 119.585 119.950 -0.125 0.000 2.661 130 F HA 0.292 4.814 4.527 -0.007 0.000 0.306 130 F C 1.819 177.599 175.800 -0.033 0.000 1.094 130 F CA -0.284 57.607 58.000 -0.182 0.000 1.254 130 F CB -0.214 38.583 39.000 -0.338 0.000 1.040 130 F HN -0.155 nan 8.300 nan 0.000 0.562 131 L N 0.798 122.071 121.223 0.084 0.000 2.046 131 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 131 L C -0.326 176.624 176.870 0.132 0.000 1.077 131 L CA 1.444 56.364 54.840 0.132 0.000 0.747 131 L CB -1.614 40.486 42.059 0.068 0.000 0.896 131 L HN 0.064 nan 8.230 nan 0.000 0.432 132 P HA -0.147 nan 4.420 nan 0.000 0.216 132 P C 1.496 178.843 177.300 0.079 0.000 1.153 132 P CA 1.668 64.793 63.100 0.041 0.000 0.848 132 P CB 0.007 31.705 31.700 -0.002 0.000 0.787 133 A N -1.082 121.809 122.820 0.119 0.000 1.902 133 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 133 A C 2.117 179.840 177.584 0.232 0.000 1.181 133 A CA 1.418 53.557 52.037 0.170 0.000 0.623 133 A CB -1.844 17.275 19.000 0.199 0.000 0.818 133 A HN 0.112 nan 8.150 nan 0.000 0.443 134 F N 0.714 120.725 119.950 0.102 0.000 2.102 134 F HA -0.131 4.393 4.527 -0.004 0.000 0.298 134 F C 2.206 178.032 175.800 0.043 0.000 1.105 134 F CA 1.965 60.021 58.000 0.093 0.000 1.239 134 F CB -0.427 38.632 39.000 0.098 0.000 0.991 134 F HN 0.450 nan 8.300 nan 0.000 0.474 135 E N -0.496 119.701 120.200 -0.004 0.000 2.085 135 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 135 E C 2.248 178.763 176.600 -0.141 0.000 0.994 135 E CA 1.590 57.909 56.400 -0.136 0.000 0.801 135 E CB -0.159 29.503 29.700 -0.063 0.000 0.743 135 E HN 0.398 nan 8.360 nan 0.000 0.453 136 S N -0.179 115.486 115.700 -0.058 0.000 2.368 136 S HA -0.121 4.346 4.470 -0.005 0.000 0.224 136 S C 2.038 176.597 174.600 -0.068 0.000 1.029 136 S CA 1.037 59.210 58.200 -0.045 0.000 0.988 136 S CB -0.106 63.098 63.200 0.006 0.000 0.838 136 S HN 0.141 nan 8.310 nan 0.000 0.462 137 V N 1.135 121.016 119.914 -0.055 0.000 2.343 137 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 137 V C 2.497 178.472 176.094 -0.198 0.000 1.051 137 V CA 1.461 63.717 62.300 -0.073 0.000 1.036 137 V CB -0.893 30.952 31.823 0.038 0.000 0.654 137 V HN 0.582 nan 8.190 nan 0.000 0.451 138 C N -0.114 118.996 119.300 -0.317 0.000 2.413 138 C HA -0.188 4.269 4.460 -0.005 0.000 0.276 138 C C 2.697 177.550 174.990 -0.228 0.000 1.236 138 C CA 1.281 60.090 59.018 -0.348 0.000 1.735 138 C CB -1.039 26.413 27.740 -0.480 0.000 2.031 138 C HN 0.629 nan 8.230 nan 0.000 0.474 139 E N 0.578 120.670 120.200 -0.181 0.000 2.110 139 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 139 E C 1.589 178.120 176.600 -0.114 0.000 0.988 139 E CA 1.263 57.590 56.400 -0.122 0.000 0.804 139 E CB -0.234 29.410 29.700 -0.094 0.000 0.745 139 E HN 0.615 nan 8.360 nan 0.000 0.458 140 D N 0.710 121.036 120.400 -0.125 0.000 2.178 140 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 140 D C 1.954 178.150 176.300 -0.174 0.000 0.980 140 D CA 0.984 54.911 54.000 -0.122 0.000 0.842 140 D CB -0.133 40.604 40.800 -0.105 0.000 0.948 140 D HN 0.401 nan 8.370 nan 0.000 0.472 141 I N -4.169 116.252 120.570 -0.248 0.000 3.883 141 I HA 0.361 4.528 4.170 -0.005 0.000 0.326 141 I C 1.097 177.090 176.117 -0.207 0.000 1.283 141 I CA 0.427 61.536 61.300 -0.318 0.000 1.161 141 I CB 0.300 37.947 38.000 -0.588 0.000 1.012 141 I HN 0.005 nan 8.210 nan 0.000 0.421 142 G N 1.771 110.483 108.800 -0.147 0.000 2.144 142 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.218 142 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.218 142 G C -0.134 174.723 174.900 -0.071 0.000 0.988 142 G CA -0.131 44.913 45.100 -0.093 0.000 0.659 142 G HN 0.346 nan 8.290 nan 0.000 0.522 143 L N 0.251 121.418 121.223 -0.094 0.000 2.334 143 L HA 0.694 5.031 4.340 -0.005 0.000 0.275 143 L C 0.624 177.476 176.870 -0.030 0.000 1.036 143 L CA -1.280 53.522 54.840 -0.064 0.000 0.807 143 L CB 1.371 43.364 42.059 -0.111 0.000 1.231 143 L HN 0.289 nan 8.230 nan 0.000 0.438 144 H N 1.053 120.074 119.070 -0.082 0.000 2.496 144 H HA 0.154 4.707 4.556 -0.004 0.000 0.342 144 H C 0.746 176.034 175.328 -0.065 0.000 1.170 144 H CA -0.567 55.441 56.048 -0.067 0.000 1.274 144 H CB 1.384 31.118 29.762 -0.046 0.000 1.538 144 H HN 0.549 nan 8.280 nan 0.000 0.542 145 K N 1.200 121.174 120.400 -0.710 0.000 2.209 145 K HA -0.126 4.191 4.320 -0.005 0.000 0.204 145 K C 0.278 176.792 176.600 -0.143 0.000 1.048 145 K CA 1.798 57.859 56.287 -0.377 0.000 0.940 145 K CB 0.174 32.449 32.500 -0.375 0.000 0.729 145 K HN 0.481 nan 8.250 nan 0.000 0.451 146 D N 1.389 121.799 120.400 0.017 0.000 2.363 146 D HA -0.064 4.574 4.640 -0.005 0.000 0.226 146 D C 1.034 177.386 176.300 0.086 0.000 1.020 146 D CA 0.731 54.804 54.000 0.122 0.000 0.892 146 D CB 0.246 41.179 40.800 0.221 0.000 0.900 146 D HN 0.483 nan 8.370 nan 0.000 0.531 147 Q N -0.130 119.708 119.800 0.064 0.000 2.280 147 Q HA 0.222 4.559 4.340 -0.005 0.000 0.201 147 Q C 0.348 176.369 176.000 0.035 0.000 0.890 147 Q CA -0.015 55.813 55.803 0.041 0.000 0.947 147 Q CB 1.147 29.904 28.738 0.032 0.000 1.081 147 Q HN 0.266 nan 8.270 nan 0.000 0.502 148 I N 1.054 121.646 120.570 0.037 0.000 2.396 148 I HA 0.157 4.324 4.170 -0.005 0.000 0.292 148 I C -0.363 175.807 176.117 0.089 0.000 0.999 148 I CA -0.711 60.645 61.300 0.094 0.000 1.310 148 I CB 1.505 39.572 38.000 0.111 0.000 1.404 148 I HN -0.220 nan 8.210 nan 0.000 0.496 149 V N 7.333 127.310 119.914 0.104 0.000 2.357 149 V HA 0.255 4.372 4.120 -0.005 0.000 0.284 149 V C 0.067 176.196 176.094 0.058 0.000 1.018 149 V CA -0.659 61.680 62.300 0.065 0.000 0.841 149 V CB 1.648 33.503 31.823 0.053 0.000 0.991 149 V HN 0.378 nan 8.190 nan 0.000 0.437 150 V N 6.967 126.903 119.914 0.038 0.000 2.498 150 V HA 0.400 4.517 4.120 -0.005 0.000 0.279 150 V C 0.180 176.266 176.094 -0.013 0.000 1.048 150 V CA -0.335 61.972 62.300 0.012 0.000 0.967 150 V CB 1.372 33.204 31.823 0.015 0.000 0.988 150 V HN 0.610 nan 8.190 nan 0.000 0.473 151 L N 4.443 125.642 121.223 -0.039 0.000 2.375 151 L HA 0.720 5.057 4.340 -0.005 0.000 0.268 151 L C 0.460 177.278 176.870 -0.085 0.000 1.058 151 L CA -0.011 54.787 54.840 -0.069 0.000 0.803 151 L CB 1.880 43.874 42.059 -0.109 0.000 1.212 151 L HN 0.854 nan 8.230 nan 0.000 0.451 152 S N -1.860 113.777 115.700 -0.105 0.000 2.740 152 S HA 0.305 4.773 4.470 -0.005 0.000 0.300 152 S C 0.208 174.731 174.600 -0.130 0.000 1.147 152 S CA -0.470 57.671 58.200 -0.098 0.000 0.871 152 S CB 1.540 64.699 63.200 -0.068 0.000 1.173 152 S HN 0.698 nan 8.310 nan 0.000 0.510 153 D N 0.527 120.864 120.400 -0.105 0.000 2.149 153 D HA -0.195 4.442 4.640 -0.005 0.000 0.198 153 D C 1.039 177.280 176.300 -0.098 0.000 0.990 153 D CA 1.576 55.513 54.000 -0.105 0.000 0.839 153 D CB -0.749 40.005 40.800 -0.077 0.000 0.948 153 D HN 0.542 nan 8.370 nan 0.000 0.460 154 D N 0.216 120.569 120.400 -0.078 0.000 2.218 154 D HA -0.113 4.524 4.640 -0.005 0.000 0.204 154 D C 1.227 177.484 176.300 -0.072 0.000 0.976 154 D CA 0.856 54.820 54.000 -0.061 0.000 0.853 154 D CB -0.079 40.694 40.800 -0.045 0.000 0.939 154 D HN 0.174 nan 8.370 nan 0.000 0.481 155 D N -0.512 119.823 120.400 -0.108 0.000 2.213 155 D HA 0.006 4.643 4.640 -0.005 0.000 0.205 155 D C 0.942 177.120 176.300 -0.204 0.000 0.961 155 D CA 0.353 54.287 54.000 -0.110 0.000 0.853 155 D CB 0.328 41.060 40.800 -0.113 0.000 0.967 155 D HN 0.207 nan 8.370 nan 0.000 0.496 156 R N -0.038 120.239 120.500 -0.370 0.000 2.580 156 R HA 0.336 4.673 4.340 -0.005 0.000 0.267 156 R C 0.142 176.356 176.300 -0.143 0.000 1.125 156 R CA -0.525 55.224 56.100 -0.585 0.000 1.188 156 R CB 0.932 30.925 30.300 -0.512 0.000 1.155 156 R HN 0.046 nan 8.270 nan 0.000 0.586 157 c N 0.000 118.601 118.600 0.001 0.000 2.653 157 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 157 c CA 0.000 56.401 56.329 0.119 0.000 1.963 157 c CB 0.000 42.650 42.510 0.233 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568