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 2pfe_1_B DATA FIRST_RESID 15 DATA SEQUENCE AIIGGXXXXX XXXXXXNPYY FGXXNYRcSG FSVSQTGFAT AGHcTGTRXV DATA SEQUENCE SSPSXXXXXX XXXXXXXXXX GXTAGSYXXF PXXXXGRDMG WVRITSADTV DATA SEQUENCE XXXXTTVTGS QXXXEAATGS SVcRSGATTX XXXXXXXXXX XGWRcGTIQS DATA SEQUENCE KNQTVRYXAE GTVTGLTRTT AXXXcAEGGD SGGPWLGXXX XXSQAQGVTS DATA SEQUENCE GGTGcRXSGG ITFFQPINPL LSYFGLQLVT G 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.579 177.584 -0.009 0.000 1.274 15 A CA 0.000 52.041 52.037 0.006 0.000 0.836 15 A CB 0.000 19.001 19.000 0.001 0.000 0.831 16 I N 2.918 123.487 120.570 -0.003 0.000 2.337 16 I HA 0.389 4.565 4.170 0.010 0.000 0.291 16 I C -0.159 175.931 176.117 -0.045 0.000 1.046 16 I CA -0.079 61.198 61.300 -0.040 0.000 1.324 16 I CB -0.003 38.006 38.000 0.015 0.000 1.409 16 I HN 0.464 nan 8.210 nan 0.000 0.494 17 I N 4.838 125.355 120.570 -0.090 0.000 2.499 17 I HA 0.358 4.534 4.170 0.010 0.000 0.288 17 I C 0.765 176.810 176.117 -0.119 0.000 1.048 17 I CA -0.760 60.499 61.300 -0.069 0.000 1.062 17 I CB 2.216 40.186 38.000 -0.049 0.000 1.238 17 I HN 0.586 nan 8.210 nan 0.000 0.426 18 G N 3.729 112.462 108.800 -0.111 0.000 2.414 18 G HA2 0.454 4.420 3.960 0.010 0.000 0.236 18 G HA3 0.454 4.420 3.960 0.010 0.000 0.236 18 G C 0.354 175.159 174.900 -0.159 0.000 1.293 18 G CA 0.764 45.745 45.100 -0.199 0.000 0.869 18 G HN 1.156 nan 8.290 nan 0.000 0.556 32 P HA 0.237 nan 4.420 nan 0.000 0.274 32 P C -1.273 175.793 177.300 -0.389 0.000 1.231 32 P CA 0.103 63.030 63.100 -0.288 0.000 0.790 32 P CB 0.427 31.943 31.700 -0.306 0.000 0.951 33 Y N -0.205 119.742 120.300 -0.588 0.000 2.581 33 Y HA 0.737 5.294 4.550 0.012 0.000 0.345 33 Y C -1.457 174.137 175.900 -0.511 0.000 1.036 33 Y CA -1.475 56.298 58.100 -0.544 0.000 1.042 33 Y CB 1.261 39.659 38.460 -0.102 0.000 1.289 33 Y HN 0.264 nan 8.280 nan 0.000 0.471 34 Y N 2.312 122.760 120.300 0.247 0.000 2.499 34 Y HA 0.712 5.268 4.550 0.009 0.000 0.347 34 Y C -1.178 174.893 175.900 0.284 0.000 0.987 34 Y CA -1.521 56.610 58.100 0.053 0.000 1.044 34 Y CB 2.225 40.681 38.460 -0.006 0.000 1.245 34 Y HN 0.638 nan 8.280 nan 0.000 0.461 35 F N -0.605 119.482 119.950 0.228 0.000 2.651 35 F HA 0.739 5.272 4.527 0.010 0.000 0.329 35 F C 0.113 176.011 175.800 0.164 0.000 1.186 35 F CA -1.091 57.022 58.000 0.189 0.000 1.046 35 F CB 0.805 39.918 39.000 0.188 0.000 1.296 35 F HN 0.839 nan 8.300 nan 0.000 0.497 40 Y N 0.555 120.607 120.300 -0.414 0.000 2.598 40 Y HA 0.608 5.163 4.550 0.009 0.000 0.340 40 Y C 0.207 175.685 175.900 -0.702 0.000 1.038 40 Y CA -1.052 56.685 58.100 -0.605 0.000 1.100 40 Y CB 1.594 39.562 38.460 -0.819 0.000 1.281 40 Y HN -0.142 nan 8.280 nan 0.000 0.488 41 R N 0.970 121.305 120.500 -0.275 0.000 2.561 41 R HA 0.811 5.157 4.340 0.010 0.000 0.297 41 R C -1.834 174.306 176.300 -0.266 0.000 0.969 41 R CA -0.122 55.836 56.100 -0.237 0.000 0.879 41 R CB 1.138 31.437 30.300 -0.001 0.000 1.178 41 R HN 0.877 nan 8.270 nan 0.000 0.445 42 c N 1.098 119.424 118.600 -0.455 0.000 3.028 42 c HA 0.678 5.254 4.570 0.010 0.000 0.338 42 c C 0.370 174.251 174.090 -0.349 0.000 1.366 42 c CA -0.382 55.734 56.329 -0.355 0.000 1.610 42 c CB 2.429 44.754 42.510 -0.308 0.000 2.063 42 c HN 1.016 nan 8.230 nan 0.000 0.463 43 S N -0.503 115.165 115.700 -0.055 0.000 3.884 43 S HA 0.714 5.190 4.470 0.010 0.000 0.212 43 S C 0.815 175.534 174.600 0.198 0.000 1.037 43 S CA 0.396 58.613 58.200 0.030 0.000 1.611 43 S CB 0.453 63.635 63.200 -0.029 0.000 0.898 43 S HN 1.017 nan 8.310 nan 0.000 0.672 44 G N -0.323 108.460 108.800 -0.027 0.000 2.465 44 G HA2 0.535 4.501 3.960 0.010 0.000 0.178 44 G HA3 0.535 4.501 3.960 0.010 0.000 0.178 44 G C -1.076 173.571 174.900 -0.422 0.000 1.591 44 G CA -0.156 44.846 45.100 -0.164 0.000 0.689 44 G HN 0.410 nan 8.290 nan 0.000 0.708 45 F N 1.075 121.108 119.950 0.137 0.000 2.569 45 F HA 0.568 5.101 4.527 0.009 0.000 0.312 45 F C 0.206 176.094 175.800 0.147 0.000 1.109 45 F CA -0.790 57.274 58.000 0.106 0.000 0.919 45 F CB 2.521 41.575 39.000 0.091 0.000 1.211 45 F HN 0.022 nan 8.300 nan 0.000 0.446 46 S N 2.008 117.887 115.700 0.297 0.000 2.552 46 S HA 0.444 4.920 4.470 0.010 0.000 0.289 46 S C -0.015 174.701 174.600 0.193 0.000 1.304 46 S CA -0.477 57.863 58.200 0.233 0.000 1.063 46 S CB 0.554 63.848 63.200 0.156 0.000 0.848 46 S HN 0.530 nan 8.310 nan 0.000 0.499 47 V N 0.421 120.427 119.914 0.153 0.000 3.084 47 V HA 0.604 4.730 4.120 0.010 0.000 0.311 47 V C 1.158 177.251 176.094 -0.001 0.000 1.311 47 V CA -0.295 62.027 62.300 0.037 0.000 1.062 47 V CB 0.857 32.648 31.823 -0.054 0.000 1.113 47 V HN 0.801 nan 8.190 nan 0.000 0.468 48 S N -1.066 114.647 115.700 0.022 0.000 2.547 48 S HA -0.074 4.403 4.470 0.010 0.000 0.255 48 S C 0.913 175.540 174.600 0.046 0.000 0.977 48 S CA 1.525 59.742 58.200 0.028 0.000 0.960 48 S CB -1.434 61.782 63.200 0.026 0.000 0.746 48 S HN 1.826 nan 8.310 nan 0.000 0.532 49 Q N 0.886 120.725 119.800 0.066 0.000 2.306 49 Q HA 0.580 4.926 4.340 0.010 0.000 0.241 49 Q C 0.220 176.291 176.000 0.118 0.000 0.948 49 Q CA -0.112 55.759 55.803 0.114 0.000 0.886 49 Q CB 0.356 29.215 28.738 0.201 0.000 1.227 49 Q HN 0.757 nan 8.270 nan 0.000 0.457 50 T N -2.212 112.432 114.554 0.150 0.000 2.907 50 T HA 0.934 5.290 4.350 0.010 0.000 0.292 50 T C 0.320 175.165 174.700 0.242 0.000 1.043 50 T CA -0.065 62.128 62.100 0.156 0.000 1.003 50 T CB 1.922 70.854 68.868 0.106 0.000 1.084 50 T HN 1.682 nan 8.240 nan 0.000 0.483 51 G N 0.649 109.608 108.800 0.265 0.000 2.435 51 G HA2 0.605 4.572 3.960 0.010 0.000 0.296 51 G HA3 0.605 4.572 3.960 0.010 0.000 0.296 51 G C -1.941 173.141 174.900 0.304 0.000 1.240 51 G CA -0.704 44.555 45.100 0.266 0.000 0.872 51 G HN 1.234 nan 8.290 nan 0.000 0.480 52 F N -1.173 118.892 119.950 0.193 0.000 2.608 52 F HA 0.882 5.413 4.527 0.008 0.000 0.309 52 F C 0.059 175.954 175.800 0.159 0.000 1.103 52 F CA -1.281 56.789 58.000 0.117 0.000 0.954 52 F CB 1.316 40.311 39.000 -0.008 0.000 1.267 52 F HN 0.893 nan 8.300 nan 0.000 0.444 53 A N 1.756 124.804 122.820 0.380 0.000 2.407 53 A HA 0.678 5.004 4.320 0.010 0.000 0.248 53 A C 0.129 177.923 177.584 0.350 0.000 1.082 53 A CA 0.541 52.776 52.037 0.331 0.000 0.785 53 A CB 0.651 19.871 19.000 0.367 0.000 1.020 53 A HN 1.157 nan 8.150 nan 0.000 0.489 54 T N -0.729 113.977 114.554 0.254 0.000 2.665 54 T HA 0.588 4.944 4.350 0.010 0.000 0.303 54 T C -0.587 174.205 174.700 0.154 0.000 1.334 54 T CA 0.189 62.426 62.100 0.228 0.000 1.011 54 T CB 0.745 69.767 68.868 0.258 0.000 1.573 54 T HN 1.767 nan 8.240 nan 0.000 0.492 55 A N 0.322 123.177 122.820 0.059 0.000 2.401 55 A HA 0.580 4.907 4.320 0.010 0.000 0.259 55 A C 1.560 179.057 177.584 -0.146 0.000 1.103 55 A CA 0.369 52.361 52.037 -0.075 0.000 0.789 55 A CB 0.002 18.791 19.000 -0.351 0.000 1.035 55 A HN 1.133 nan 8.150 nan 0.000 0.491 56 G N 0.722 109.515 108.800 -0.013 0.000 2.432 56 G HA2 -0.255 3.712 3.960 0.010 0.000 0.219 56 G HA3 -0.255 3.712 3.960 0.010 0.000 0.219 56 G C 1.239 176.057 174.900 -0.138 0.000 1.135 56 G CA 1.255 46.391 45.100 0.060 0.000 0.767 56 G HN 1.061 nan 8.290 nan 0.000 0.550 57 H N -0.964 117.815 119.070 -0.484 0.000 2.546 57 H HA 0.032 4.595 4.556 0.012 0.000 0.277 57 H C 1.960 177.027 175.328 -0.433 0.000 1.004 57 H CA 0.925 56.413 56.048 -0.932 0.000 1.231 57 H CB -0.642 28.088 29.762 -1.720 0.000 1.382 57 H HN 0.292 nan 8.280 nan 0.000 0.580 58 c N 1.504 119.791 118.600 -0.522 0.000 2.450 58 c HA 0.016 4.593 4.570 0.010 0.000 0.279 58 c C 1.170 175.016 174.090 -0.406 0.000 1.335 58 c CA 0.632 56.789 56.329 -0.287 0.000 1.749 58 c CB -0.686 41.717 42.510 -0.179 0.000 1.963 58 c HN 0.511 nan 8.230 nan 0.000 0.501 59 T N 0.030 114.549 114.554 -0.058 0.000 2.817 59 T HA 0.461 4.817 4.350 0.010 0.000 0.293 59 T C 1.099 175.743 174.700 -0.094 0.000 0.964 59 T CA 0.987 63.029 62.100 -0.097 0.000 1.085 59 T CB 1.023 69.864 68.868 -0.045 0.000 0.921 59 T HN 0.664 nan 8.240 nan 0.000 0.502 60 G N 3.092 111.810 108.800 -0.136 0.000 2.194 60 G HA2 -0.255 3.712 3.960 0.010 0.000 0.236 60 G HA3 -0.255 3.712 3.960 0.010 0.000 0.236 60 G C 0.357 175.202 174.900 -0.092 0.000 0.987 60 G CA -0.149 44.888 45.100 -0.104 0.000 0.635 60 G HN 0.799 nan 8.290 nan 0.000 0.520 61 T N 2.150 116.637 114.554 -0.110 0.000 2.853 61 T HA 0.557 4.913 4.350 0.010 0.000 0.298 61 T C 1.041 175.691 174.700 -0.083 0.000 0.978 61 T CA 0.889 62.939 62.100 -0.084 0.000 1.152 61 T CB 0.949 69.733 68.868 -0.140 0.000 0.914 61 T HN 1.039 nan 8.240 nan 0.000 0.539 65 S N 0.509 116.397 115.700 0.315 0.000 2.638 65 S HA 0.810 5.287 4.470 0.010 0.000 0.302 65 S C 0.028 174.822 174.600 0.323 0.000 1.096 65 S CA -0.090 58.267 58.200 0.263 0.000 0.953 65 S CB 1.585 64.918 63.200 0.223 0.000 1.107 65 S HN 2.074 nan 8.310 nan 0.000 0.503 66 S N 2.424 118.279 115.700 0.258 0.000 3.310 66 S HA -0.100 4.376 4.470 0.010 0.000 0.381 66 S C -2.246 172.457 174.600 0.171 0.000 0.908 66 S CA 0.116 58.460 58.200 0.240 0.000 1.333 66 S CB -1.556 61.877 63.200 0.389 0.000 0.931 66 S HN 0.547 nan 8.310 nan 0.000 0.570 67 P HA 0.399 nan 4.420 nan 0.000 0.281 67 P C 0.434 177.830 177.300 0.160 0.000 1.264 67 P CA -0.552 62.634 63.100 0.143 0.000 0.824 67 P CB 1.214 32.992 31.700 0.131 0.000 1.092 88 A N -0.195 122.083 122.820 -0.903 0.000 2.442 88 A HA 0.717 5.043 4.320 0.010 0.000 0.158 88 A C 0.518 177.757 177.584 -0.576 0.000 1.759 88 A CA 0.994 52.499 52.037 -0.887 0.000 1.304 88 A CB 0.598 18.653 19.000 -1.576 0.000 1.570 88 A HN 1.343 nan 8.150 nan 0.000 0.440 89 G N -0.665 107.734 108.800 -0.669 0.000 2.742 89 G HA2 0.565 4.531 3.960 0.010 0.000 0.296 89 G HA3 0.565 4.531 3.960 0.010 0.000 0.296 89 G C -1.255 173.470 174.900 -0.292 0.000 1.436 89 G CA 0.407 45.314 45.100 -0.322 0.000 0.928 89 G HN 1.080 nan 8.290 nan 0.000 0.520 90 S N 0.164 115.959 115.700 0.158 0.000 2.584 90 S HA 0.634 5.111 4.470 0.010 0.000 0.280 90 S C -1.867 172.978 174.600 0.408 0.000 1.162 90 S CA -0.588 57.766 58.200 0.256 0.000 0.951 90 S CB 1.142 64.387 63.200 0.074 0.000 1.108 90 S HN 0.909 nan 8.310 nan 0.000 0.464 101 R N 0.440 120.804 120.500 -0.226 0.000 2.981 101 R HA 0.705 5.051 4.340 0.010 0.000 0.228 101 R C -1.470 174.926 176.300 0.160 0.000 1.421 101 R CA -0.575 55.402 56.100 -0.205 0.000 1.073 101 R CB 0.575 30.517 30.300 -0.597 0.000 1.568 101 R HN 0.272 nan 8.270 nan 0.000 0.514 102 D N 1.015 121.542 120.400 0.211 0.000 2.735 102 D HA 0.247 4.894 4.640 0.010 0.000 0.291 102 D C -0.993 175.462 176.300 0.259 0.000 1.205 102 D CA -0.188 54.042 54.000 0.384 0.000 0.777 102 D CB 0.043 41.121 40.800 0.463 0.000 1.234 102 D HN 0.434 nan 8.370 nan 0.000 0.520 103 M N -0.207 119.563 119.600 0.283 0.000 2.446 103 M HA 0.907 5.394 4.480 0.010 0.000 0.294 103 M C -0.455 176.134 176.300 0.481 0.000 1.158 103 M CA -0.852 54.655 55.300 0.346 0.000 0.899 103 M CB 2.706 35.490 32.600 0.307 0.000 1.687 103 M HN 0.044 nan 8.290 nan 0.000 0.455 104 G N 1.509 110.525 108.800 0.360 0.000 2.559 104 G HA2 0.723 4.689 3.960 0.010 0.000 0.291 104 G HA3 0.723 4.689 3.960 0.010 0.000 0.291 104 G C -2.719 172.144 174.900 -0.063 0.000 1.424 104 G CA -0.680 44.437 45.100 0.028 0.000 0.786 104 G HN 1.150 nan 8.290 nan 0.000 0.485 105 W N -0.351 120.601 121.300 -0.580 0.000 3.118 105 W HA 0.718 5.381 4.660 0.006 0.000 0.328 105 W C -2.099 174.079 176.519 -0.568 0.000 1.239 105 W CA -1.396 55.654 57.345 -0.492 0.000 1.176 105 W CB 0.970 30.187 29.460 -0.405 0.000 1.433 105 W HN 0.510 nan 8.180 nan 0.000 0.562 106 V N 3.452 122.844 119.914 -0.871 0.000 2.417 106 V HA 0.435 4.562 4.120 0.010 0.000 0.291 106 V C 0.245 175.763 176.094 -0.961 0.000 1.024 106 V CA -0.866 60.767 62.300 -1.112 0.000 0.861 106 V CB 1.479 32.399 31.823 -1.504 0.000 0.985 106 V HN 0.569 nan 8.190 nan 0.000 0.436 107 R N 5.040 124.980 120.500 -0.933 0.000 2.265 107 R HA 0.586 4.932 4.340 0.010 0.000 0.314 107 R C -0.232 175.895 176.300 -0.287 0.000 1.053 107 R CA -0.322 55.438 56.100 -0.567 0.000 0.931 107 R CB 0.788 30.736 30.300 -0.587 0.000 1.024 107 R HN 0.840 nan 8.270 nan 0.000 0.457 108 I N -0.022 120.487 120.570 -0.102 0.000 3.501 108 I HA 0.595 4.771 4.170 0.010 0.000 0.297 108 I C 0.134 176.253 176.117 0.004 0.000 1.199 108 I CA -0.945 60.342 61.300 -0.022 0.000 0.987 108 I CB 1.835 39.880 38.000 0.075 0.000 1.365 108 I HN 0.588 nan 8.210 nan 0.000 0.574 109 T N -1.773 112.795 114.554 0.023 0.000 2.938 109 T HA 0.291 4.647 4.350 0.010 0.000 0.285 109 T C 0.947 175.669 174.700 0.036 0.000 1.028 109 T CA -0.066 62.049 62.100 0.024 0.000 1.005 109 T CB 1.319 70.199 68.868 0.019 0.000 1.157 109 T HN 0.794 nan 8.240 nan 0.000 0.550 110 S N -0.068 115.651 115.700 0.031 0.000 2.500 110 S HA -0.003 4.474 4.470 0.010 0.000 0.239 110 S C 2.215 176.834 174.600 0.032 0.000 0.989 110 S CA 0.485 58.704 58.200 0.031 0.000 0.951 110 S CB -1.078 62.138 63.200 0.026 0.000 0.759 110 S HN 1.033 nan 8.310 nan 0.000 0.523 111 A N 1.302 124.141 122.820 0.033 0.000 2.125 111 A HA 0.046 4.373 4.320 0.010 0.000 0.219 111 A C 0.730 178.337 177.584 0.039 0.000 1.156 111 A CA 0.821 52.878 52.037 0.034 0.000 0.671 111 A CB -0.181 18.840 19.000 0.035 0.000 0.794 111 A HN 0.567 nan 8.150 nan 0.000 0.459 112 D N -1.791 118.637 120.400 0.046 0.000 2.490 112 D HA 0.463 5.110 4.640 0.010 0.000 0.232 112 D C -1.124 175.207 176.300 0.051 0.000 1.053 112 D CA -0.064 53.966 54.000 0.050 0.000 0.914 112 D CB 1.757 42.596 40.800 0.064 0.000 1.431 112 D HN -0.086 nan 8.370 nan 0.000 0.483 113 T N 0.603 115.185 114.554 0.047 0.000 2.815 113 T HA 0.359 4.715 4.350 0.010 0.000 0.289 113 T C 0.651 175.381 174.700 0.050 0.000 1.000 113 T CA -0.676 61.450 62.100 0.044 0.000 0.958 113 T CB 1.261 70.148 68.868 0.031 0.000 0.944 113 T HN 0.259 nan 8.240 nan 0.000 0.442 120 T N 1.446 116.021 114.554 0.036 0.000 2.792 120 T HA 0.657 5.013 4.350 0.010 0.000 0.280 120 T C -0.282 174.464 174.700 0.078 0.000 0.990 120 T CA -0.528 61.602 62.100 0.051 0.000 0.960 120 T CB 1.413 70.299 68.868 0.030 0.000 0.939 120 T HN 0.696 nan 8.240 nan 0.000 0.439 121 V N 4.152 124.127 119.914 0.101 0.000 2.455 121 V HA 0.246 4.372 4.120 0.010 0.000 0.273 121 V C 1.592 177.713 176.094 0.046 0.000 1.045 121 V CA -0.028 62.332 62.300 0.100 0.000 0.976 121 V CB 0.729 32.641 31.823 0.147 0.000 0.993 121 V HN 1.171 nan 8.190 nan 0.000 0.475 122 T N 0.681 115.251 114.554 0.027 0.000 2.985 122 T HA 0.537 4.893 4.350 0.010 0.000 0.254 122 T C 0.641 175.335 174.700 -0.010 0.000 1.021 122 T CA 0.434 62.540 62.100 0.010 0.000 0.957 122 T CB 0.599 69.476 68.868 0.015 0.000 1.047 122 T HN 1.088 nan 8.240 nan 0.000 0.511 123 G N 0.812 109.595 108.800 -0.030 0.000 2.340 123 G HA2 0.422 4.388 3.960 0.010 0.000 0.299 123 G HA3 0.422 4.388 3.960 0.010 0.000 0.299 123 G C -0.767 174.079 174.900 -0.090 0.000 1.291 123 G CA -0.104 44.964 45.100 -0.052 0.000 0.841 123 G HN 0.663 nan 8.290 nan 0.000 0.500 124 S N -0.797 114.851 115.700 -0.087 0.000 2.740 124 S HA 0.377 4.854 4.470 0.010 0.000 0.244 124 S C 0.251 174.821 174.600 -0.050 0.000 1.101 124 S CA 0.077 58.214 58.200 -0.105 0.000 1.123 124 S CB 0.523 63.630 63.200 -0.155 0.000 1.012 124 S HN 0.857 nan 8.310 nan 0.000 0.491 130 A N 2.366 125.230 122.820 0.073 0.000 2.322 130 A HA 0.770 5.096 4.320 0.010 0.000 0.269 130 A C 0.204 177.829 177.584 0.069 0.000 1.094 130 A CA 0.325 52.406 52.037 0.073 0.000 0.807 130 A CB 0.879 19.936 19.000 0.094 0.000 1.047 130 A HN 0.647 nan 8.150 nan 0.000 0.487 131 A N 1.103 123.955 122.820 0.053 0.000 2.351 131 A HA 0.537 4.864 4.320 0.010 0.000 0.257 131 A C 0.763 178.371 177.584 0.040 0.000 1.087 131 A CA -0.062 51.998 52.037 0.039 0.000 0.798 131 A CB -0.400 18.617 19.000 0.029 0.000 1.033 131 A HN 0.914 nan 8.150 nan 0.000 0.488 132 T N 1.052 115.619 114.554 0.022 0.000 2.933 132 T HA 0.384 4.740 4.350 0.010 0.000 0.306 132 T C 1.510 176.219 174.700 0.016 0.000 1.045 132 T CA 1.706 63.813 62.100 0.011 0.000 1.143 132 T CB 0.316 69.180 68.868 -0.006 0.000 1.003 132 T HN 2.039 nan 8.240 nan 0.000 0.540 133 G N 2.455 111.266 108.800 0.018 0.000 2.213 133 G HA2 -0.266 3.700 3.960 0.010 0.000 0.236 133 G HA3 -0.266 3.700 3.960 0.010 0.000 0.236 133 G C 0.467 175.388 174.900 0.036 0.000 0.991 133 G CA 0.192 45.305 45.100 0.021 0.000 0.629 133 G HN 0.976 nan 8.290 nan 0.000 0.517 134 S N 0.188 115.917 115.700 0.049 0.000 2.572 134 S HA 0.549 5.025 4.470 0.010 0.000 0.279 134 S C 1.000 175.645 174.600 0.074 0.000 1.341 134 S CA 0.978 59.215 58.200 0.061 0.000 1.043 134 S CB 1.059 64.302 63.200 0.072 0.000 0.887 134 S HN 1.428 nan 8.310 nan 0.000 0.516 135 S N 2.150 117.892 115.700 0.070 0.000 2.579 135 S HA 0.476 4.953 4.470 0.010 0.000 0.275 135 S C -0.522 174.136 174.600 0.097 0.000 1.345 135 S CA -0.302 57.943 58.200 0.076 0.000 1.031 135 S CB 0.517 63.756 63.200 0.065 0.000 0.892 135 S HN 0.889 nan 8.310 nan 0.000 0.529 136 V N 3.606 123.580 119.914 0.101 0.000 3.077 136 V HA 0.586 4.713 4.120 0.010 0.000 0.299 136 V C -1.308 174.776 176.094 -0.017 0.000 1.276 136 V CA -0.628 61.742 62.300 0.117 0.000 0.993 136 V CB 1.671 33.667 31.823 0.288 0.000 1.076 136 V HN 1.154 nan 8.190 nan 0.000 0.434 137 c N 4.847 123.315 118.600 -0.220 0.000 2.707 137 c HA 0.899 5.475 4.570 0.010 0.000 0.313 137 c C -0.260 173.243 174.090 -0.979 0.000 1.209 137 c CA -0.875 55.021 56.329 -0.722 0.000 1.635 137 c CB 1.762 43.536 42.510 -1.226 0.000 2.206 137 c HN 1.057 nan 8.230 nan 0.000 0.485 138 R N 0.709 120.440 120.500 -1.281 0.000 2.803 138 R HA 0.855 5.201 4.340 0.010 0.000 0.276 138 R C -0.845 174.924 176.300 -0.885 0.000 0.978 138 R CA -0.248 55.038 56.100 -1.356 0.000 0.939 138 R CB 1.513 30.563 30.300 -2.083 0.000 1.179 138 R HN 0.565 nan 8.270 nan 0.000 0.472 139 S N 0.024 115.387 115.700 -0.562 0.000 2.500 139 S HA 0.849 5.325 4.470 0.010 0.000 0.301 139 S C -0.841 173.641 174.600 -0.197 0.000 1.092 139 S CA -0.256 57.818 58.200 -0.210 0.000 1.030 139 S CB 1.536 64.737 63.200 0.001 0.000 1.031 139 S HN 0.918 nan 8.310 nan 0.000 0.483 140 G N 1.114 109.846 108.800 -0.112 0.000 2.623 140 G HA2 0.595 4.561 3.960 0.010 0.000 0.290 140 G HA3 0.595 4.561 3.960 0.010 0.000 0.290 140 G C 0.267 175.139 174.900 -0.048 0.000 1.437 140 G CA -0.056 44.992 45.100 -0.086 0.000 0.798 140 G HN 0.946 nan 8.290 nan 0.000 0.488 141 A N -0.573 122.221 122.820 -0.044 0.000 2.066 141 A HA 0.210 4.536 4.320 0.010 0.000 0.218 141 A C 2.108 179.687 177.584 -0.010 0.000 1.157 141 A CA 2.514 54.534 52.037 -0.029 0.000 0.670 141 A CB -0.356 18.618 19.000 -0.043 0.000 0.804 141 A HN 0.596 nan 8.150 nan 0.000 0.453 142 T N -0.686 113.862 114.554 -0.010 0.000 2.953 142 T HA 0.075 4.431 4.350 0.010 0.000 0.247 142 T C 1.247 175.947 174.700 -0.001 0.000 1.029 142 T CA 1.331 63.431 62.100 -0.000 0.000 1.144 142 T CB -0.168 68.702 68.868 0.004 0.000 0.870 142 T HN 0.693 nan 8.240 nan 0.000 0.446 157 W N 2.616 123.855 121.300 -0.102 0.000 2.349 157 W HA 0.759 5.424 4.660 0.009 0.000 0.309 157 W C -0.859 175.591 176.519 -0.114 0.000 1.083 157 W CA -0.452 56.819 57.345 -0.124 0.000 1.224 157 W CB 1.175 30.577 29.460 -0.095 0.000 1.256 157 W HN 0.273 nan 8.180 nan 0.000 0.461 158 R N 4.739 124.985 120.500 -0.425 0.000 2.673 158 R HA 0.526 4.872 4.340 0.010 0.000 0.281 158 R C -1.051 174.953 176.300 -0.493 0.000 0.991 158 R CA -0.447 55.458 56.100 -0.324 0.000 0.896 158 R CB 1.552 31.722 30.300 -0.216 0.000 1.201 158 R HN 0.396 nan 8.270 nan 0.000 0.457 159 c N -0.078 118.356 118.600 -0.277 0.000 2.719 159 c HA 0.997 5.574 4.570 0.010 0.000 0.327 159 c C 0.815 174.864 174.090 -0.068 0.000 1.238 159 c CA -0.411 55.788 56.329 -0.217 0.000 1.727 159 c CB 1.994 44.423 42.510 -0.135 0.000 2.256 159 c HN 1.010 nan 8.230 nan 0.000 0.489 160 G N 0.268 109.067 108.800 -0.002 0.000 2.500 160 G HA2 0.646 4.612 3.960 0.010 0.000 0.299 160 G HA3 0.646 4.612 3.960 0.010 0.000 0.299 160 G C -1.568 173.379 174.900 0.077 0.000 1.242 160 G CA -0.176 44.954 45.100 0.050 0.000 0.859 160 G HN 0.651 nan 8.290 nan 0.000 0.481 161 T N 0.788 115.389 114.554 0.078 0.000 2.861 161 T HA 0.538 4.894 4.350 0.010 0.000 0.287 161 T C -0.048 174.692 174.700 0.067 0.000 1.003 161 T CA -0.232 61.909 62.100 0.068 0.000 0.977 161 T CB 1.535 70.424 68.868 0.035 0.000 0.996 161 T HN 0.444 nan 8.240 nan 0.000 0.448 162 I N 3.284 123.900 120.570 0.076 0.000 2.505 162 I HA 0.083 4.259 4.170 0.010 0.000 0.287 162 I C 1.494 177.601 176.117 -0.017 0.000 1.104 162 I CA 0.155 61.476 61.300 0.036 0.000 1.387 162 I CB 0.801 38.848 38.000 0.077 0.000 1.404 162 I HN 0.698 nan 8.210 nan 0.000 0.528 163 Q N 3.126 122.885 119.800 -0.068 0.000 2.304 163 Q HA 0.146 4.492 4.340 0.010 0.000 0.204 163 Q C 0.389 176.349 176.000 -0.067 0.000 0.936 163 Q CA 0.504 56.269 55.803 -0.064 0.000 0.878 163 Q CB 0.797 29.486 28.738 -0.081 0.000 0.983 163 Q HN 0.679 nan 8.270 nan 0.000 0.516 164 S N -0.314 115.327 115.700 -0.100 0.000 2.548 164 S HA 0.372 4.848 4.470 0.010 0.000 0.278 164 S C -1.721 172.810 174.600 -0.116 0.000 1.150 164 S CA -0.693 57.458 58.200 -0.082 0.000 0.907 164 S CB 1.247 64.415 63.200 -0.054 0.000 1.108 164 S HN 0.024 nan 8.310 nan 0.000 0.459 165 K N 1.818 122.160 120.400 -0.097 0.000 2.211 165 K HA 0.494 4.821 4.320 0.010 0.000 0.237 165 K C -0.028 176.520 176.600 -0.087 0.000 1.002 165 K CA -0.894 55.322 56.287 -0.119 0.000 0.885 165 K CB 0.495 32.940 32.500 -0.091 0.000 1.136 165 K HN 0.702 nan 8.250 nan 0.000 0.448 166 N N 1.689 120.332 118.700 -0.095 0.000 2.738 166 N HA -0.161 4.586 4.740 0.010 0.000 0.249 166 N C -1.228 174.237 175.510 -0.075 0.000 1.047 166 N CA 0.606 53.608 53.050 -0.079 0.000 0.707 166 N CB -0.469 37.981 38.487 -0.062 0.000 0.937 166 N HN 0.416 nan 8.380 nan 0.000 0.545 167 Q N -0.110 119.646 119.800 -0.073 0.000 2.230 167 Q HA 0.385 4.732 4.340 0.010 0.000 0.253 167 Q C -0.050 175.860 176.000 -0.150 0.000 0.919 167 Q CA -0.011 55.752 55.803 -0.066 0.000 0.908 167 Q CB 1.186 29.954 28.738 0.049 0.000 1.245 167 Q HN 0.242 nan 8.270 nan 0.000 0.437 168 T N 1.535 115.983 114.554 -0.176 0.000 2.795 168 T HA 0.515 4.871 4.350 0.010 0.000 0.282 168 T C -0.304 174.178 174.700 -0.363 0.000 0.980 168 T CA -0.449 61.507 62.100 -0.240 0.000 1.012 168 T CB 0.931 69.698 68.868 -0.169 0.000 0.936 168 T HN 0.223 nan 8.240 nan 0.000 0.457 169 V N 4.535 124.132 119.914 -0.528 0.000 2.531 169 V HA 0.420 4.546 4.120 0.010 0.000 0.301 169 V C 0.246 175.964 176.094 -0.627 0.000 1.034 169 V CA -1.071 60.797 62.300 -0.719 0.000 0.865 169 V CB 1.854 32.931 31.823 -1.243 0.000 0.995 169 V HN 0.765 nan 8.190 nan 0.000 0.424 170 R N 4.403 124.663 120.500 -0.399 0.000 3.266 170 R HA 0.318 4.664 4.340 0.010 0.000 0.224 170 R C -0.475 175.736 176.300 -0.149 0.000 1.525 170 R CA -0.132 55.828 56.100 -0.234 0.000 1.364 170 R CB -0.095 30.127 30.300 -0.131 0.000 1.276 170 R HN 0.651 nan 8.270 nan 0.000 0.660 174 E N 0.415 120.701 120.200 0.144 0.000 2.435 174 E HA 0.443 4.799 4.350 0.010 0.000 0.195 174 E C 0.884 177.466 176.600 -0.030 0.000 1.029 174 E CA 1.185 57.645 56.400 0.100 0.000 0.865 174 E CB 0.494 30.348 29.700 0.257 0.000 0.833 174 E HN 1.253 nan 8.360 nan 0.000 0.510 175 G N -0.943 107.846 108.800 -0.019 0.000 2.333 175 G HA2 -0.002 3.964 3.960 0.010 0.000 0.330 175 G HA3 -0.002 3.964 3.960 0.010 0.000 0.330 175 G C -0.681 174.164 174.900 -0.091 0.000 1.465 175 G CA -0.904 44.139 45.100 -0.095 0.000 0.996 175 G HN -0.105 nan 8.290 nan 0.000 0.655 176 T N 0.237 114.722 114.554 -0.115 0.000 2.884 176 T HA 0.511 4.868 4.350 0.010 0.000 0.298 176 T C 0.307 174.917 174.700 -0.149 0.000 0.998 176 T CA -0.068 61.945 62.100 -0.145 0.000 1.124 176 T CB 1.384 70.176 68.868 -0.128 0.000 0.931 176 T HN 0.811 nan 8.240 nan 0.000 0.531 177 V N 3.902 123.704 119.914 -0.188 0.000 2.540 177 V HA 0.626 4.752 4.120 0.010 0.000 0.302 177 V C 0.550 176.536 176.094 -0.181 0.000 1.035 177 V CA -0.870 61.359 62.300 -0.119 0.000 0.873 177 V CB 2.022 33.895 31.823 0.082 0.000 0.992 177 V HN 1.129 nan 8.190 nan 0.000 0.428 178 T N 0.053 114.524 114.554 -0.137 0.000 2.927 178 T HA 0.698 5.054 4.350 0.010 0.000 0.286 178 T C 0.894 175.522 174.700 -0.120 0.000 1.040 178 T CA 0.038 62.054 62.100 -0.140 0.000 1.010 178 T CB 1.645 70.440 68.868 -0.122 0.000 1.177 178 T HN 1.912 nan 8.240 nan 0.000 0.546 179 G N 0.190 108.923 108.800 -0.111 0.000 2.153 179 G HA2 -0.192 3.774 3.960 0.010 0.000 0.252 179 G HA3 -0.192 3.774 3.960 0.010 0.000 0.252 179 G C -0.037 174.805 174.900 -0.096 0.000 0.994 179 G CA 0.355 45.397 45.100 -0.096 0.000 0.698 179 G HN 0.869 nan 8.290 nan 0.000 0.521 180 L N 0.495 121.656 121.223 -0.103 0.000 2.418 180 L HA 0.530 4.876 4.340 0.010 0.000 0.265 180 L C 0.679 177.442 176.870 -0.178 0.000 1.143 180 L CA -0.402 54.376 54.840 -0.104 0.000 0.809 180 L CB 1.214 43.249 42.059 -0.040 0.000 1.124 180 L HN 0.080 nan 8.230 nan 0.000 0.456 181 T N 2.103 116.375 114.554 -0.470 0.000 2.749 181 T HA 0.299 4.655 4.350 0.010 0.000 0.287 181 T C -0.061 174.259 174.700 -0.633 0.000 0.970 181 T CA -0.473 61.201 62.100 -0.710 0.000 0.980 181 T CB 0.968 68.966 68.868 -1.451 0.000 0.924 181 T HN 0.428 nan 8.240 nan 0.000 0.456 182 R N 2.504 122.769 120.500 -0.392 0.000 2.357 182 R HA 0.531 4.878 4.340 0.010 0.000 0.296 182 R C 0.126 176.169 176.300 -0.428 0.000 1.052 182 R CA -0.306 55.455 56.100 -0.565 0.000 0.988 182 R CB 0.534 30.578 30.300 -0.428 0.000 1.025 182 R HN 0.794 nan 8.270 nan 0.000 0.469 183 T N -0.750 113.566 114.554 -0.398 0.000 2.887 183 T HA 0.187 4.543 4.350 0.010 0.000 0.292 183 T C 0.809 175.456 174.700 -0.088 0.000 1.087 183 T CA -0.416 61.602 62.100 -0.137 0.000 1.009 183 T CB 1.682 70.595 68.868 0.075 0.000 1.203 183 T HN 0.612 nan 8.240 nan 0.000 0.518 184 T N -1.028 113.524 114.554 -0.003 0.000 3.129 184 T HA 0.508 4.864 4.350 0.010 0.000 0.251 184 T C 1.070 175.796 174.700 0.042 0.000 1.117 184 T CA 0.072 62.173 62.100 0.002 0.000 1.034 184 T CB -0.519 68.352 68.868 0.004 0.000 0.968 184 T HN 0.998 nan 8.240 nan 0.000 0.526 190 A N 1.243 124.096 122.820 0.055 0.000 2.609 190 A HA 0.975 5.301 4.320 0.010 0.000 0.291 190 A C -1.230 176.387 177.584 0.055 0.000 1.096 190 A CA -0.440 51.627 52.037 0.049 0.000 0.684 190 A CB 1.635 20.700 19.000 0.107 0.000 1.282 190 A HN 1.017 nan 8.150 nan 0.000 0.412 191 E N -0.486 119.739 120.200 0.042 0.000 2.433 191 E HA 0.538 4.894 4.350 0.010 0.000 0.273 191 E C 0.117 176.742 176.600 0.042 0.000 0.950 191 E CA -0.916 55.508 56.400 0.040 0.000 0.796 191 E CB 1.835 31.551 29.700 0.026 0.000 1.330 191 E HN 1.010 nan 8.360 nan 0.000 0.455 192 G N -0.496 108.327 108.800 0.038 0.000 2.321 192 G HA2 0.280 4.246 3.960 0.010 0.000 0.237 192 G HA3 0.280 4.246 3.960 0.010 0.000 0.237 192 G C 0.876 175.793 174.900 0.029 0.000 1.282 192 G CA 0.647 45.769 45.100 0.037 0.000 0.886 192 G HN 0.753 nan 8.290 nan 0.000 0.528 193 G N 1.818 110.635 108.800 0.028 0.000 2.284 193 G HA2 -0.265 3.701 3.960 0.010 0.000 0.230 193 G HA3 -0.265 3.701 3.960 0.010 0.000 0.230 193 G C 0.916 175.811 174.900 -0.008 0.000 1.021 193 G CA 0.697 45.796 45.100 -0.001 0.000 0.619 193 G HN 0.622 nan 8.290 nan 0.000 0.510 194 D N 1.399 121.809 120.400 0.017 0.000 2.347 194 D HA 0.179 4.825 4.640 0.010 0.000 0.215 194 D C 1.347 177.680 176.300 0.055 0.000 0.976 194 D CA 0.877 54.886 54.000 0.013 0.000 0.884 194 D CB 0.041 40.849 40.800 0.012 0.000 0.915 194 D HN 0.426 nan 8.370 nan 0.000 0.526 195 S N -0.607 115.147 115.700 0.090 0.000 2.549 195 S HA 0.366 4.842 4.470 0.010 0.000 0.286 195 S C 1.565 176.217 174.600 0.087 0.000 1.314 195 S CA 0.419 58.702 58.200 0.139 0.000 1.062 195 S CB 1.306 64.645 63.200 0.231 0.000 0.865 195 S HN 0.423 nan 8.310 nan 0.000 0.498 196 G N 2.049 110.921 108.800 0.120 0.000 2.234 196 G HA2 -0.174 3.793 3.960 0.010 0.000 0.235 196 G HA3 -0.174 3.793 3.960 0.010 0.000 0.235 196 G C 0.423 175.402 174.900 0.131 0.000 0.997 196 G CA -0.211 44.975 45.100 0.143 0.000 0.623 196 G HN 1.131 nan 8.290 nan 0.000 0.514 197 G N 1.227 110.072 108.800 0.075 0.000 2.606 197 G HA2 0.563 4.530 3.960 0.010 0.000 0.252 197 G HA3 0.563 4.530 3.960 0.010 0.000 0.252 197 G C -1.772 173.055 174.900 -0.121 0.000 1.206 197 G CA -0.136 44.924 45.100 -0.066 0.000 0.861 197 G HN 0.367 nan 8.290 nan 0.000 0.561 198 P HA 0.210 nan 4.420 nan 0.000 0.277 198 P C -1.319 175.761 177.300 -0.367 0.000 1.240 198 P CA -0.460 62.308 63.100 -0.554 0.000 0.798 198 P CB 1.126 32.168 31.700 -1.097 0.000 0.979 199 W N 2.036 123.236 121.300 -0.167 0.000 2.587 199 W HA 0.556 5.222 4.660 0.010 0.000 0.324 199 W C -0.044 176.445 176.519 -0.050 0.000 1.040 199 W CA -0.228 56.978 57.345 -0.231 0.000 1.222 199 W CB 1.260 30.370 29.460 -0.583 0.000 1.381 199 W HN 0.198 nan 8.180 nan 0.000 0.483 200 L N 1.427 122.695 121.223 0.074 0.000 2.192 200 L HA 0.807 5.153 4.340 0.010 0.000 0.250 200 L C 1.381 178.304 176.870 0.089 0.000 1.114 200 L CA -1.260 53.657 54.840 0.129 0.000 1.065 200 L CB -0.026 42.148 42.059 0.192 0.000 1.609 200 L HN 0.558 nan 8.230 nan 0.000 0.495 208 Q N 2.253 122.092 119.800 0.065 0.000 2.340 208 Q HA 0.712 5.058 4.340 0.010 0.000 0.259 208 Q C -0.037 175.978 176.000 0.025 0.000 0.964 208 Q CA 0.074 55.893 55.803 0.026 0.000 0.900 208 Q CB 1.586 30.337 28.738 0.022 0.000 1.228 208 Q HN 0.589 nan 8.270 nan 0.000 0.449 209 A N 2.950 125.727 122.820 -0.072 0.000 2.546 209 A HA 0.048 4.374 4.320 0.010 0.000 0.243 209 A C 0.747 178.268 177.584 -0.106 0.000 1.063 209 A CA 0.272 52.194 52.037 -0.191 0.000 0.757 209 A CB 0.337 18.794 19.000 -0.906 0.000 0.991 209 A HN 0.643 nan 8.150 nan 0.000 0.503 210 Q N 1.108 120.906 119.800 -0.002 0.000 2.477 210 Q HA 0.313 4.660 4.340 0.010 0.000 0.252 210 Q C 0.840 176.728 176.000 -0.185 0.000 0.869 210 Q CA 1.178 56.913 55.803 -0.113 0.000 0.969 210 Q CB 0.933 29.513 28.738 -0.264 0.000 1.144 210 Q HN 1.153 nan 8.270 nan 0.000 0.577 211 G N 0.090 108.833 108.800 -0.094 0.000 2.320 211 G HA2 0.428 4.395 3.960 0.010 0.000 0.296 211 G HA3 0.428 4.395 3.960 0.010 0.000 0.296 211 G C -1.674 173.421 174.900 0.326 0.000 1.306 211 G CA -0.123 44.991 45.100 0.023 0.000 0.836 211 G HN 0.142 nan 8.290 nan 0.000 0.517 212 V N -2.588 117.530 119.914 0.341 0.000 2.823 212 V HA 0.852 4.978 4.120 0.010 0.000 0.312 212 V C 0.162 176.528 176.094 0.453 0.000 1.072 212 V CA -0.722 61.828 62.300 0.416 0.000 0.937 212 V CB 1.409 33.422 31.823 0.316 0.000 1.013 212 V HN 0.949 nan 8.190 nan 0.000 0.430 213 T N 3.015 117.921 114.554 0.587 0.000 2.853 213 T HA 0.185 4.541 4.350 0.010 0.000 0.298 213 T C 1.040 175.981 174.700 0.403 0.000 0.978 213 T CA 0.962 63.441 62.100 0.632 0.000 1.152 213 T CB 1.192 70.383 68.868 0.538 0.000 0.914 213 T HN 1.051 nan 8.240 nan 0.000 0.539 214 S N 2.112 118.054 115.700 0.403 0.000 2.506 214 S HA 0.525 5.001 4.470 0.010 0.000 0.230 214 S C 0.877 175.664 174.600 0.311 0.000 1.066 214 S CA 0.629 59.058 58.200 0.383 0.000 0.940 214 S CB 0.012 63.448 63.200 0.393 0.000 0.818 214 S HN 1.058 nan 8.310 nan 0.000 0.518 215 G N -1.608 107.418 108.800 0.376 0.000 2.340 215 G HA2 0.526 4.492 3.960 0.010 0.000 0.299 215 G HA3 0.526 4.492 3.960 0.010 0.000 0.299 215 G C -0.336 174.849 174.900 0.475 0.000 1.291 215 G CA 0.029 45.313 45.100 0.306 0.000 0.841 215 G HN 1.123 nan 8.290 nan 0.000 0.500 216 G N -2.235 106.829 108.800 0.440 0.000 2.351 216 G HA2 0.637 4.603 3.960 0.010 0.000 0.279 216 G HA3 0.637 4.603 3.960 0.010 0.000 0.279 216 G C -1.107 173.957 174.900 0.273 0.000 1.297 216 G CA 0.945 46.303 45.100 0.431 0.000 0.886 216 G HN 1.682 nan 8.290 nan 0.000 0.493 217 T N -1.328 113.345 114.554 0.198 0.000 2.900 217 T HA 0.796 5.152 4.350 0.010 0.000 0.303 217 T C 0.553 175.309 174.700 0.093 0.000 1.142 217 T CA 1.608 63.790 62.100 0.137 0.000 1.007 217 T CB 1.055 70.002 68.868 0.131 0.000 1.156 217 T HN 2.760 nan 8.240 nan 0.000 0.490 218 G N 1.626 110.470 108.800 0.073 0.000 2.481 218 G HA2 -0.201 3.766 3.960 0.010 0.000 0.230 218 G HA3 -0.201 3.766 3.960 0.010 0.000 0.230 218 G C 0.926 175.856 174.900 0.049 0.000 1.210 218 G CA 0.087 45.219 45.100 0.053 0.000 0.936 218 G HN 1.027 nan 8.290 nan 0.000 0.583 219 c N 1.531 120.142 118.600 0.018 0.000 2.791 219 c HA 0.462 5.039 4.570 0.010 0.000 0.270 219 c C 1.574 175.671 174.090 0.012 0.000 1.257 219 c CA 0.409 56.745 56.329 0.011 0.000 1.699 219 c CB -1.251 41.261 42.510 0.004 0.000 1.904 219 c HN 0.621 nan 8.230 nan 0.000 0.603 223 G N 0.040 108.851 108.800 0.018 0.000 2.541 223 G HA2 0.474 4.440 3.960 0.010 0.000 0.686 223 G HA3 0.474 4.440 3.960 0.010 0.000 0.686 223 G C -0.283 174.631 174.900 0.024 0.000 1.286 223 G CA -0.303 44.808 45.100 0.018 0.000 0.894 223 G HN 1.328 nan 8.290 nan 0.000 0.575 224 G N -1.253 107.561 108.800 0.024 0.000 2.348 224 G HA2 0.800 4.766 3.960 0.010 0.000 0.296 224 G HA3 0.800 4.766 3.960 0.010 0.000 0.296 224 G C -0.794 174.116 174.900 0.016 0.000 1.258 224 G CA 0.262 45.381 45.100 0.030 0.000 0.868 224 G HN 2.250 nan 8.290 nan 0.000 0.488 225 I N -2.326 118.250 120.570 0.011 0.000 2.828 225 I HA 0.924 5.100 4.170 0.010 0.000 0.302 225 I C -0.967 175.120 176.117 -0.049 0.000 1.101 225 I CA -0.875 60.387 61.300 -0.064 0.000 1.031 225 I CB 2.612 40.523 38.000 -0.148 0.000 1.231 225 I HN 0.494 nan 8.210 nan 0.000 0.427 226 T N 4.130 118.614 114.554 -0.117 0.000 2.971 226 T HA 0.544 4.900 4.350 0.010 0.000 0.304 226 T C -0.975 173.615 174.700 -0.185 0.000 1.038 226 T CA -0.256 61.871 62.100 0.045 0.000 1.007 226 T CB 1.167 70.231 68.868 0.327 0.000 1.055 226 T HN 0.382 nan 8.240 nan 0.000 0.451 227 F N 3.189 123.180 119.950 0.070 0.000 2.422 227 F HA 0.712 5.245 4.527 0.010 0.000 0.333 227 F C 0.023 175.768 175.800 -0.091 0.000 1.095 227 F CA -1.200 56.742 58.000 -0.096 0.000 1.038 227 F CB 0.984 39.979 39.000 -0.008 0.000 1.156 227 F HN 0.564 nan 8.300 nan 0.000 0.483 228 F N 0.275 120.075 119.950 -0.249 0.000 2.522 228 F HA 0.633 5.167 4.527 0.011 0.000 0.324 228 F C -0.579 175.155 175.800 -0.109 0.000 1.077 228 F CA -1.638 56.157 58.000 -0.341 0.000 0.944 228 F CB 1.107 39.409 39.000 -1.163 0.000 1.175 228 F HN 0.394 nan 8.300 nan 0.000 0.468 229 Q N 4.302 124.274 119.800 0.288 0.000 2.307 229 Q HA 0.437 4.784 4.340 0.010 0.000 0.259 229 Q C -2.771 173.435 176.000 0.344 0.000 0.998 229 Q CA -2.110 53.834 55.803 0.234 0.000 0.923 229 Q CB 1.024 29.896 28.738 0.224 0.000 1.196 229 Q HN 0.394 nan 8.270 nan 0.000 0.416 230 P HA -0.063 nan 4.420 nan 0.000 0.265 230 P C 0.187 177.600 177.300 0.189 0.000 1.187 230 P CA 0.262 63.545 63.100 0.305 0.000 0.766 230 P CB 0.597 32.407 31.700 0.184 0.000 0.820 231 I N 2.574 123.232 120.570 0.146 0.000 2.406 231 I HA -0.198 3.978 4.170 0.010 0.000 0.249 231 I C 1.409 177.560 176.117 0.056 0.000 1.122 231 I CA 1.229 62.589 61.300 0.100 0.000 1.431 231 I CB 0.023 38.024 38.000 0.001 0.000 1.087 231 I HN 0.244 nan 8.210 nan 0.000 0.424 232 N N 1.378 120.097 118.700 0.032 0.000 2.120 232 N HA -0.117 4.629 4.740 0.010 0.000 0.188 232 N C -0.913 174.612 175.510 0.025 0.000 1.024 232 N CA 1.488 54.545 53.050 0.013 0.000 0.852 232 N CB -1.819 36.669 38.487 0.003 0.000 1.003 232 N HN 0.330 nan 8.380 nan 0.000 0.424 233 P HA -0.095 nan 4.420 nan 0.000 0.216 233 P C 1.876 179.197 177.300 0.034 0.000 1.150 233 P CA 0.670 63.781 63.100 0.018 0.000 0.837 233 P CB 0.067 31.763 31.700 -0.008 0.000 0.786 234 L N -1.091 120.181 121.223 0.082 0.000 1.994 234 L HA -0.167 4.179 4.340 0.010 0.000 0.208 234 L C 2.237 179.233 176.870 0.210 0.000 1.071 234 L CA 1.648 56.597 54.840 0.182 0.000 0.745 234 L CB -0.743 41.474 42.059 0.264 0.000 0.892 234 L HN -0.118 nan 8.230 nan 0.000 0.431 235 L N -0.510 120.786 121.223 0.120 0.000 2.046 235 L HA -0.205 4.141 4.340 0.010 0.000 0.208 235 L C 2.863 179.752 176.870 0.032 0.000 1.077 235 L CA 1.460 56.334 54.840 0.057 0.000 0.747 235 L CB -0.874 41.183 42.059 -0.003 0.000 0.896 235 L HN 0.477 nan 8.230 nan 0.000 0.432 236 S N -0.798 114.916 115.700 0.023 0.000 2.356 236 S HA -0.287 4.190 4.470 0.010 0.000 0.223 236 S C 2.062 176.651 174.600 -0.018 0.000 1.032 236 S CA 1.097 59.296 58.200 -0.001 0.000 1.005 236 S CB -0.993 62.208 63.200 0.002 0.000 0.867 236 S HN 0.403 nan 8.310 nan 0.000 0.449 237 Y N 1.623 121.821 120.300 -0.169 0.000 2.165 237 Y HA -0.019 4.537 4.550 0.010 0.000 0.286 237 Y C 1.638 177.366 175.900 -0.287 0.000 1.155 237 Y CA 1.579 59.495 58.100 -0.306 0.000 1.164 237 Y CB -0.383 37.733 38.460 -0.573 0.000 0.978 237 Y HN 0.333 nan 8.280 nan 0.000 0.513 238 F N -0.545 119.485 119.950 0.134 0.000 2.727 238 F HA 0.265 4.800 4.527 0.013 0.000 0.302 238 F C 1.597 177.324 175.800 -0.123 0.000 1.097 238 F CA 0.239 58.264 58.000 0.043 0.000 1.330 238 F CB 0.069 39.102 39.000 0.055 0.000 1.084 238 F HN 0.080 nan 8.300 nan 0.000 0.578 239 G N 2.159 110.964 108.800 0.009 0.000 2.314 239 G HA2 -0.289 3.677 3.960 0.010 0.000 0.292 239 G HA3 -0.289 3.677 3.960 0.010 0.000 0.292 239 G C -0.363 174.459 174.900 -0.130 0.000 1.059 239 G CA -0.171 44.895 45.100 -0.057 0.000 0.982 239 G HN 0.311 nan 8.290 nan 0.000 0.505 240 L N -0.711 120.420 121.223 -0.153 0.000 2.334 240 L HA 0.625 4.971 4.340 0.010 0.000 0.273 240 L C 0.530 177.312 176.870 -0.148 0.000 1.013 240 L CA -0.951 53.739 54.840 -0.250 0.000 0.816 240 L CB 1.998 43.852 42.059 -0.343 0.000 1.278 240 L HN 0.375 nan 8.230 nan 0.000 0.431 241 Q N 2.785 122.498 119.800 -0.143 0.000 2.325 241 Q HA 0.341 4.687 4.340 0.010 0.000 0.262 241 Q C -1.099 174.856 176.000 -0.075 0.000 0.968 241 Q CA -0.954 54.796 55.803 -0.089 0.000 0.877 241 Q CB 1.924 30.620 28.738 -0.070 0.000 1.253 241 Q HN 0.525 nan 8.270 nan 0.000 0.448 242 L N 4.608 125.791 121.223 -0.067 0.000 2.499 242 L HA 0.090 4.436 4.340 0.010 0.000 0.273 242 L C -0.887 175.968 176.870 -0.024 0.000 1.195 242 L CA 0.375 55.182 54.840 -0.056 0.000 0.882 242 L CB 1.030 43.022 42.059 -0.112 0.000 1.133 242 L HN 0.528 nan 8.230 nan 0.000 0.483 243 V N 5.259 125.183 119.914 0.016 0.000 2.415 243 V HA 0.277 4.403 4.120 0.010 0.000 0.267 243 V C 0.619 176.732 176.094 0.032 0.000 1.042 243 V CA 0.080 62.399 62.300 0.031 0.000 1.000 243 V CB 0.140 31.998 31.823 0.059 0.000 1.015 243 V HN 0.979 nan 8.190 nan 0.000 0.478 244 T N 2.386 116.948 114.554 0.015 0.000 2.950 244 T HA 0.889 5.245 4.350 0.010 0.000 0.288 244 T C 0.075 174.787 174.700 0.019 0.000 1.035 244 T CA -0.276 61.833 62.100 0.014 0.000 1.028 244 T CB 2.227 71.092 68.868 -0.005 0.000 1.109 244 T HN 0.799 nan 8.240 nan 0.000 0.514 245 G N 0.000 108.813 108.800 0.022 0.000 5.446 245 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 245 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 245 G CA 0.000 45.112 45.100 0.020 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925