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 1e94_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.036 0.000 1.109 1 T CA 0.000 62.122 62.100 0.036 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 2 T N 3.031 117.601 114.554 0.026 0.000 3.011 2 T HA 0.583 4.933 4.350 0.000 0.000 0.303 2 T C -0.757 173.951 174.700 0.013 0.000 0.997 2 T CA -0.544 61.570 62.100 0.024 0.000 1.007 2 T CB 0.608 69.506 68.868 0.051 0.000 1.017 2 T HN 0.708 nan 8.240 nan 0.000 0.443 3 I N 3.468 124.037 120.570 -0.002 0.000 2.389 3 I HA 0.542 4.712 4.170 0.000 0.000 0.288 3 I C -0.424 175.691 176.117 -0.003 0.000 0.999 3 I CA -1.134 60.163 61.300 -0.004 0.000 1.129 3 I CB 1.821 39.816 38.000 -0.010 0.000 1.288 3 I HN 0.300 nan 8.210 nan 0.000 0.444 4 V N 3.668 123.578 119.914 -0.007 0.000 2.581 4 V HA 0.541 4.661 4.120 0.000 0.000 0.303 4 V C -0.056 176.034 176.094 -0.007 0.000 1.041 4 V CA -0.650 61.644 62.300 -0.010 0.000 0.907 4 V CB 1.677 33.489 31.823 -0.019 0.000 0.994 4 V HN 0.753 nan 8.190 nan 0.000 0.442 5 S N 2.933 118.634 115.700 0.002 0.000 2.756 5 S HA 0.735 5.205 4.470 0.000 0.000 0.303 5 S C -0.984 173.626 174.600 0.016 0.000 1.135 5 S CA -0.379 57.828 58.200 0.010 0.000 1.066 5 S CB 1.183 64.393 63.200 0.018 0.000 1.008 5 S HN 0.572 nan 8.310 nan 0.000 0.482 6 V N 5.415 125.341 119.914 0.020 0.000 2.628 6 V HA 0.669 4.789 4.120 0.000 0.000 0.306 6 V C 0.042 176.170 176.094 0.057 0.000 1.045 6 V CA -0.914 61.404 62.300 0.029 0.000 0.905 6 V CB 1.909 33.743 31.823 0.018 0.000 0.997 6 V HN 0.819 nan 8.190 nan 0.000 0.436 7 R N 3.512 124.052 120.500 0.067 0.000 2.483 7 R HA 0.664 5.004 4.340 0.000 0.000 0.303 7 R C -0.969 175.384 176.300 0.090 0.000 0.987 7 R CA -0.649 55.515 56.100 0.106 0.000 0.881 7 R CB 1.271 31.640 30.300 0.114 0.000 1.177 7 R HN 0.818 nan 8.270 nan 0.000 0.451 8 R N 3.728 124.284 120.500 0.094 0.000 2.515 8 R HA 0.179 4.519 4.340 0.000 0.000 0.278 8 R C -1.019 175.274 176.300 -0.012 0.000 1.107 8 R CA -0.553 55.574 56.100 0.046 0.000 0.945 8 R CB 1.018 31.345 30.300 0.045 0.000 1.219 8 R HN 0.870 nan 8.270 nan 0.000 0.434 9 N N 2.502 121.149 118.700 -0.088 0.000 2.641 9 N HA -0.190 4.550 4.740 0.000 0.000 0.267 9 N C 0.403 175.609 175.510 -0.508 0.000 1.087 9 N CA 1.413 54.329 53.050 -0.223 0.000 0.731 9 N CB -1.111 37.270 38.487 -0.177 0.000 0.886 9 N HN 1.111 nan 8.380 nan 0.000 0.547 10 G N -0.044 108.376 108.800 -0.635 0.000 2.258 10 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 10 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 10 G C -0.440 173.811 174.900 -1.083 0.000 1.021 10 G CA 0.845 45.128 45.100 -1.361 0.000 0.798 10 G HN 0.900 nan 8.290 nan 0.000 0.507 11 H N -1.649 117.248 119.070 -0.288 0.000 2.840 11 H HA 0.616 5.172 4.556 0.000 0.000 0.340 11 H C -0.759 174.668 175.328 0.166 0.000 1.004 11 H CA -0.575 55.472 56.048 -0.001 0.000 1.288 11 H CB 1.934 31.677 29.762 -0.033 0.000 1.607 11 H HN 0.342 nan 8.280 nan 0.000 0.522 12 V N 5.272 125.402 119.914 0.359 0.000 2.482 12 V HA 0.535 4.655 4.120 0.000 0.000 0.295 12 V C -0.544 175.623 176.094 0.122 0.000 1.026 12 V CA -0.601 61.831 62.300 0.221 0.000 0.856 12 V CB 1.236 33.171 31.823 0.187 0.000 1.001 12 V HN 0.576 nan 8.190 nan 0.000 0.424 13 V N 5.715 125.671 119.914 0.070 0.000 3.103 13 V HA 0.762 4.882 4.120 0.000 0.000 0.318 13 V C -0.640 175.462 176.094 0.015 0.000 1.114 13 V CA -0.746 61.570 62.300 0.026 0.000 1.020 13 V CB 2.254 34.071 31.823 -0.009 0.000 1.085 13 V HN 0.732 nan 8.190 nan 0.000 0.446 14 I N 1.672 122.242 120.570 -0.000 0.000 2.571 14 I HA 0.767 4.937 4.170 0.000 0.000 0.289 14 I C -0.480 175.625 176.117 -0.020 0.000 1.115 14 I CA -0.702 60.597 61.300 -0.001 0.000 1.045 14 I CB 1.962 39.970 38.000 0.014 0.000 1.238 14 I HN 1.040 nan 8.210 nan 0.000 0.424 15 A N 4.474 127.276 122.820 -0.030 0.000 2.414 15 A HA 0.834 5.154 4.320 0.000 0.000 0.286 15 A C -0.489 177.085 177.584 -0.017 0.000 1.073 15 A CA -0.424 51.584 52.037 -0.049 0.000 0.727 15 A CB 1.558 20.481 19.000 -0.128 0.000 1.215 15 A HN 0.816 nan 8.150 nan 0.000 0.430 16 G N 1.335 110.146 108.800 0.019 0.000 2.511 16 G HA2 0.624 4.584 3.960 0.000 0.000 0.318 16 G HA3 0.624 4.584 3.960 0.000 0.000 0.318 16 G C -0.632 174.342 174.900 0.123 0.000 1.210 16 G CA -0.374 44.750 45.100 0.040 0.000 0.969 16 G HN 0.799 nan 8.290 nan 0.000 0.484 17 D N -1.086 119.384 120.400 0.116 0.000 2.478 17 D HA 0.403 5.043 4.640 0.000 0.000 0.269 17 D C 0.825 177.235 176.300 0.184 0.000 1.232 17 D CA -0.126 53.961 54.000 0.144 0.000 1.059 17 D CB 1.468 42.304 40.800 0.060 0.000 1.104 17 D HN 0.536 nan 8.370 nan 0.000 0.566 18 G N -1.241 107.700 108.800 0.235 0.000 3.651 18 G HA2 0.032 3.992 3.960 0.000 0.000 0.279 18 G HA3 0.032 3.992 3.960 0.000 0.000 0.279 18 G C 0.256 175.154 174.900 -0.003 0.000 1.024 18 G CA -0.314 44.877 45.100 0.151 0.000 0.813 18 G HN 0.491 nan 8.290 nan 0.000 0.518 19 Q N 1.061 120.875 119.800 0.022 0.000 2.288 19 Q HA 0.614 4.954 4.340 0.000 0.000 0.258 19 Q C -0.468 175.543 176.000 0.019 0.000 0.957 19 Q CA -0.389 55.423 55.803 0.015 0.000 0.919 19 Q CB 1.126 29.889 28.738 0.041 0.000 1.185 19 Q HN 0.160 nan 8.270 nan 0.000 0.408 20 A N 3.752 126.580 122.820 0.013 0.000 2.318 20 A HA 0.650 4.970 4.320 0.000 0.000 0.317 20 A C -0.770 176.839 177.584 0.041 0.000 1.159 20 A CA -0.499 51.550 52.037 0.021 0.000 0.799 20 A CB 1.563 20.569 19.000 0.009 0.000 1.194 20 A HN 0.742 nan 8.150 nan 0.000 0.479 21 T N 1.630 116.219 114.554 0.058 0.000 2.924 21 T HA 0.699 5.049 4.350 0.000 0.000 0.291 21 T C -0.837 173.895 174.700 0.053 0.000 1.045 21 T CA -0.422 61.728 62.100 0.084 0.000 1.015 21 T CB 1.482 70.461 68.868 0.184 0.000 1.103 21 T HN 0.723 nan 8.240 nan 0.000 0.496 22 L N 1.464 122.722 121.223 0.058 0.000 2.555 22 L HA 0.547 4.887 4.340 0.000 0.000 0.264 22 L C 0.596 177.497 176.870 0.051 0.000 0.972 22 L CA 0.338 55.201 54.840 0.040 0.000 0.876 22 L CB 0.140 42.216 42.059 0.029 0.000 1.216 22 L HN 0.954 nan 8.230 nan 0.000 0.415 23 G N 4.027 112.859 108.800 0.053 0.000 2.687 23 G HA2 -0.346 3.614 3.960 0.000 0.000 0.303 23 G HA3 -0.346 3.614 3.960 0.000 0.000 0.303 23 G C 0.418 175.382 174.900 0.107 0.000 1.209 23 G CA 0.519 45.657 45.100 0.063 0.000 0.968 23 G HN 0.636 nan 8.290 nan 0.000 0.549 24 N N 1.915 120.664 118.700 0.082 0.000 2.299 24 N HA 0.318 5.058 4.740 0.000 0.000 0.246 24 N C 0.235 175.777 175.510 0.053 0.000 1.254 24 N CA 1.073 54.171 53.050 0.080 0.000 0.879 24 N CB 1.174 39.691 38.487 0.051 0.000 1.214 24 N HN 1.085 nan 8.380 nan 0.000 0.510 25 T N -2.900 111.688 114.554 0.057 0.000 2.906 25 T HA 0.553 4.903 4.350 0.000 0.000 0.295 25 T C -0.230 174.497 174.700 0.044 0.000 1.075 25 T CA -0.636 61.486 62.100 0.038 0.000 1.005 25 T CB 1.981 70.865 68.868 0.026 0.000 1.136 25 T HN -0.237 nan 8.240 nan 0.000 0.498 26 V N 3.491 123.422 119.914 0.029 0.000 2.461 26 V HA 0.265 4.385 4.120 0.000 0.000 0.275 26 V C 1.433 177.536 176.094 0.016 0.000 1.047 26 V CA -0.561 61.755 62.300 0.027 0.000 0.955 26 V CB 0.859 32.691 31.823 0.014 0.000 0.988 26 V HN 1.035 nan 8.190 nan 0.000 0.471 27 M N 3.625 123.235 119.600 0.016 0.000 2.142 27 M HA 0.168 4.648 4.480 0.000 0.000 0.256 27 M C 1.032 177.327 176.300 -0.008 0.000 1.098 27 M CA 1.531 56.836 55.300 0.008 0.000 1.151 27 M CB 0.315 32.923 32.600 0.014 0.000 1.299 27 M HN 0.567 nan 8.290 nan 0.000 0.431 28 K N -1.110 119.279 120.400 -0.019 0.000 2.340 28 K HA 0.428 4.748 4.320 0.000 0.000 0.244 28 K C -0.064 176.492 176.600 -0.072 0.000 0.973 28 K CA -0.152 56.104 56.287 -0.051 0.000 0.828 28 K CB 1.885 34.353 32.500 -0.053 0.000 1.226 28 K HN 0.264 nan 8.250 nan 0.000 0.437 29 G N 1.000 109.725 108.800 -0.126 0.000 3.274 29 G HA2 0.025 3.985 3.960 0.000 0.000 0.250 29 G HA3 0.025 3.985 3.960 0.000 0.000 0.250 29 G C -0.257 174.437 174.900 -0.342 0.000 1.024 29 G CA -0.338 44.676 45.100 -0.144 0.000 0.840 29 G HN 0.794 nan 8.290 nan 0.000 0.522 30 N N 0.047 118.449 118.700 -0.498 0.000 2.642 30 N HA 0.331 5.071 4.740 0.000 0.000 0.308 30 N C -0.642 174.480 175.510 -0.647 0.000 1.914 30 N CA -0.508 51.872 53.050 -1.117 0.000 0.893 30 N CB 1.519 39.366 38.487 -1.066 0.000 1.322 30 N HN -0.120 nan 8.380 nan 0.000 0.490 31 V N 0.674 120.405 119.914 -0.306 0.000 2.775 31 V HA 0.102 4.222 4.120 0.000 0.000 0.299 31 V C 0.667 176.788 176.094 0.044 0.000 1.062 31 V CA -0.379 61.870 62.300 -0.086 0.000 1.063 31 V CB 1.322 33.125 31.823 -0.032 0.000 0.994 31 V HN 0.436 nan 8.190 nan 0.000 0.483 32 K N 3.331 123.793 120.400 0.103 0.000 2.257 32 K HA 0.297 4.617 4.320 0.000 0.000 0.270 32 K C 0.546 177.214 176.600 0.114 0.000 1.098 32 K CA -0.299 56.090 56.287 0.171 0.000 0.943 32 K CB 0.295 32.893 32.500 0.163 0.000 1.316 32 K HN 0.613 nan 8.250 nan 0.000 0.447 33 K N 1.499 121.898 120.400 -0.002 0.000 2.393 33 K HA 0.097 4.417 4.320 0.000 0.000 0.193 33 K C -0.194 176.349 176.600 -0.095 0.000 1.026 33 K CA 0.118 56.227 56.287 -0.297 0.000 1.064 33 K CB 0.780 33.086 32.500 -0.323 0.000 0.833 33 K HN 0.237 nan 8.250 nan 0.000 0.521 34 V N 2.670 122.614 119.914 0.050 0.000 2.540 34 V HA 0.372 4.492 4.120 0.000 0.000 0.302 34 V C -0.202 175.926 176.094 0.057 0.000 1.035 34 V CA -1.020 61.319 62.300 0.064 0.000 0.873 34 V CB 1.544 33.383 31.823 0.026 0.000 0.992 34 V HN 0.257 nan 8.190 nan 0.000 0.428 35 R N 3.777 124.274 120.500 -0.005 0.000 3.121 35 R HA 0.868 5.208 4.340 0.000 0.000 0.242 35 R C -1.072 175.158 176.300 -0.117 0.000 1.402 35 R CA -1.299 54.758 56.100 -0.071 0.000 1.042 35 R CB 1.820 32.049 30.300 -0.119 0.000 1.410 35 R HN 0.519 nan 8.270 nan 0.000 0.494 36 R N 0.437 120.867 120.500 -0.117 0.000 2.621 36 R HA 0.573 4.913 4.340 0.000 0.000 0.284 36 R C -0.952 175.300 176.300 -0.080 0.000 0.998 36 R CA -0.861 55.192 56.100 -0.079 0.000 0.895 36 R CB 2.108 32.388 30.300 -0.033 0.000 1.195 36 R HN 0.581 nan 8.270 nan 0.000 0.450 37 L N -0.612 120.592 121.223 -0.032 0.000 2.403 37 L HA 0.592 4.932 4.340 0.000 0.000 0.253 37 L C -0.661 176.293 176.870 0.140 0.000 1.045 37 L CA -1.378 53.477 54.840 0.025 0.000 0.845 37 L CB 1.080 43.147 42.059 0.014 0.000 1.447 37 L HN 0.671 nan 8.230 nan 0.000 0.411 38 Y N 1.784 122.058 120.300 -0.045 0.000 2.973 38 Y HA -0.278 4.272 4.550 0.000 0.000 0.153 38 Y C 0.476 176.353 175.900 -0.038 0.000 1.748 38 Y CA 0.952 59.020 58.100 -0.054 0.000 0.920 38 Y CB -1.460 36.945 38.460 -0.092 0.000 1.478 38 Y HN 0.947 nan 8.280 nan 0.000 0.366 39 N N 2.172 120.817 118.700 -0.093 0.000 2.716 39 N HA -0.244 4.496 4.740 0.000 0.000 0.250 39 N C 0.011 175.501 175.510 -0.033 0.000 1.033 39 N CA 1.672 54.659 53.050 -0.105 0.000 0.727 39 N CB -0.615 37.750 38.487 -0.203 0.000 0.950 39 N HN 0.774 nan 8.380 nan 0.000 0.541 40 D N -2.712 117.691 120.400 0.007 0.000 3.059 40 D HA -0.288 4.352 4.640 0.000 0.000 0.222 40 D C 0.837 177.162 176.300 0.042 0.000 1.185 40 D CA 1.463 55.474 54.000 0.019 0.000 0.904 40 D CB -0.490 40.313 40.800 0.004 0.000 1.122 40 D HN 0.664 nan 8.370 nan 0.000 0.410 41 K N 0.025 120.469 120.400 0.074 0.000 2.167 41 K HA 0.036 4.356 4.320 0.000 0.000 0.203 41 K C 1.016 177.667 176.600 0.086 0.000 1.052 41 K CA 0.710 57.052 56.287 0.091 0.000 0.956 41 K CB 0.533 33.122 32.500 0.148 0.000 0.735 41 K HN 0.006 nan 8.250 nan 0.000 0.451 42 V N 3.403 123.383 119.914 0.109 0.000 2.472 42 V HA 0.309 4.429 4.120 0.000 0.000 0.290 42 V C 0.024 176.150 176.094 0.053 0.000 1.037 42 V CA -0.935 61.416 62.300 0.085 0.000 0.908 42 V CB 1.262 33.151 31.823 0.110 0.000 0.985 42 V HN 0.147 nan 8.190 nan 0.000 0.454 43 I N 1.729 122.322 120.570 0.038 0.000 2.750 43 I HA 1.061 5.231 4.170 0.000 0.000 0.308 43 I C -0.176 175.936 176.117 -0.009 0.000 1.016 43 I CA -0.771 60.530 61.300 0.002 0.000 1.098 43 I CB 2.148 40.155 38.000 0.012 0.000 1.279 43 I HN 0.695 nan 8.210 nan 0.000 0.454 44 A N 2.212 124.995 122.820 -0.062 0.000 2.608 44 A HA 0.877 5.197 4.320 0.000 0.000 0.292 44 A C -0.801 176.815 177.584 0.054 0.000 1.066 44 A CA -0.189 51.827 52.037 -0.036 0.000 0.676 44 A CB 1.265 20.128 19.000 -0.228 0.000 1.277 44 A HN 1.267 nan 8.150 nan 0.000 0.413 45 G N -0.547 108.396 108.800 0.238 0.000 2.659 45 G HA2 0.881 4.841 3.960 0.000 0.000 0.296 45 G HA3 0.881 4.841 3.960 0.000 0.000 0.296 45 G C -1.147 174.015 174.900 0.438 0.000 1.369 45 G CA -0.285 44.970 45.100 0.259 0.000 0.937 45 G HN 1.866 nan 8.290 nan 0.000 0.485 46 F N -0.648 119.440 119.950 0.228 0.000 2.619 46 F HA 0.840 5.367 4.527 0.000 0.000 0.308 46 F C -0.413 175.436 175.800 0.082 0.000 1.097 46 F CA -1.880 56.197 58.000 0.129 0.000 0.953 46 F CB 1.967 40.998 39.000 0.051 0.000 1.287 46 F HN 0.756 nan 8.300 nan 0.000 0.446 47 A N 2.356 125.221 122.820 0.074 0.000 2.508 47 A HA 0.888 5.208 4.320 0.000 0.000 0.336 47 A C 0.025 177.705 177.584 0.161 0.000 1.360 47 A CA 0.182 52.219 52.037 0.001 0.000 0.841 47 A CB -0.134 18.867 19.000 0.002 0.000 1.136 47 A HN 2.004 nan 8.150 nan 0.000 0.489 48 G N 0.461 109.423 108.800 0.271 0.000 2.498 48 G HA2 0.516 4.476 3.960 0.000 0.000 0.181 48 G HA3 0.516 4.476 3.960 0.000 0.000 0.181 48 G C 0.051 175.139 174.900 0.313 0.000 1.169 48 G CA 0.152 45.412 45.100 0.266 0.000 0.992 48 G HN 1.216 nan 8.290 nan 0.000 0.490 49 G N -0.140 108.773 108.800 0.190 0.000 2.380 49 G HA2 0.451 4.411 3.960 0.000 0.000 0.262 49 G HA3 0.451 4.411 3.960 0.000 0.000 0.262 49 G C 1.026 175.992 174.900 0.110 0.000 1.243 49 G CA 0.926 46.107 45.100 0.134 0.000 0.865 49 G HN 0.718 nan 8.290 nan 0.000 0.513 50 T N 2.303 116.963 114.554 0.177 0.000 2.778 50 T HA -0.162 4.188 4.350 0.000 0.000 0.269 50 T C 2.477 177.207 174.700 0.050 0.000 1.050 50 T CA 1.871 64.059 62.100 0.147 0.000 1.137 50 T CB 0.049 69.024 68.868 0.177 0.000 0.860 50 T HN 0.642 nan 8.240 nan 0.000 0.468 51 A N 0.637 123.500 122.820 0.072 0.000 2.115 51 A HA 0.124 4.444 4.320 0.000 0.000 0.211 51 A C 1.942 179.525 177.584 -0.002 0.000 1.169 51 A CA 0.373 52.480 52.037 0.117 0.000 0.787 51 A CB -0.045 18.993 19.000 0.063 0.000 0.858 51 A HN 0.219 nan 8.150 nan 0.000 0.474 52 D N 0.915 121.270 120.400 -0.075 0.000 2.077 52 D HA -0.101 4.540 4.640 0.000 0.000 0.193 52 D C 2.294 178.422 176.300 -0.287 0.000 0.989 52 D CA 1.852 55.762 54.000 -0.150 0.000 0.831 52 D CB -0.444 40.293 40.800 -0.106 0.000 0.979 52 D HN 0.342 nan 8.370 nan 0.000 0.449 53 A N 0.393 122.933 122.820 -0.468 0.000 1.948 53 A HA -0.213 4.107 4.320 0.000 0.000 0.220 53 A C 2.276 179.631 177.584 -0.381 0.000 1.177 53 A CA 1.226 52.785 52.037 -0.795 0.000 0.636 53 A CB -1.268 16.737 19.000 -1.659 0.000 0.815 53 A HN 0.368 nan 8.150 nan 0.000 0.449 54 F N 0.802 120.550 119.950 -0.337 0.000 2.120 54 F HA -0.260 4.267 4.527 0.000 0.000 0.300 54 F C 2.465 178.189 175.800 -0.127 0.000 1.095 54 F CA 1.717 59.633 58.000 -0.140 0.000 1.249 54 F CB 0.028 38.966 39.000 -0.102 0.000 0.995 54 F HN 0.269 nan 8.300 nan 0.000 0.480 55 T N 1.086 115.638 114.554 -0.004 0.000 2.896 55 T HA -0.077 4.273 4.350 0.000 0.000 0.263 55 T C 1.910 176.517 174.700 -0.155 0.000 1.050 55 T CA 1.056 63.087 62.100 -0.115 0.000 1.140 55 T CB -0.282 68.477 68.868 -0.183 0.000 0.877 55 T HN 0.195 nan 8.240 nan 0.000 0.457 56 L N -0.134 120.899 121.223 -0.316 0.000 1.988 56 L HA -0.013 4.327 4.340 0.000 0.000 0.207 56 L C 2.339 179.094 176.870 -0.191 0.000 1.071 56 L CA 1.413 55.978 54.840 -0.458 0.000 0.744 56 L CB -0.637 40.916 42.059 -0.843 0.000 0.893 56 L HN 0.170 nan 8.230 nan 0.000 0.433 57 F N 0.454 120.353 119.950 -0.085 0.000 2.202 57 F HA -0.233 4.294 4.527 0.000 0.000 0.301 57 F C 2.579 178.455 175.800 0.125 0.000 1.082 57 F CA 1.413 59.449 58.000 0.060 0.000 1.313 57 F CB -0.672 38.341 39.000 0.020 0.000 1.024 57 F HN 0.164 nan 8.300 nan 0.000 0.495 58 E N -0.140 120.223 120.200 0.272 0.000 2.153 58 E HA -0.203 4.147 4.350 0.000 0.000 0.194 58 E C 2.084 178.764 176.600 0.134 0.000 0.988 58 E CA 0.773 57.294 56.400 0.202 0.000 0.811 58 E CB -0.184 29.627 29.700 0.183 0.000 0.746 58 E HN 0.276 nan 8.360 nan 0.000 0.466 59 L N -0.322 120.962 121.223 0.102 0.000 2.249 59 L HA 0.059 4.399 4.340 0.000 0.000 0.207 59 L C 1.746 178.696 176.870 0.132 0.000 1.090 59 L CA 1.234 56.118 54.840 0.074 0.000 0.802 59 L CB -0.586 41.482 42.059 0.014 0.000 0.947 59 L HN 0.151 nan 8.230 nan 0.000 0.453 60 F N 0.865 120.830 119.950 0.025 0.000 2.134 60 F HA -0.159 4.368 4.527 0.000 0.000 0.299 60 F C 2.362 178.182 175.800 0.034 0.000 1.097 60 F CA 1.921 59.943 58.000 0.037 0.000 1.264 60 F CB -0.272 38.796 39.000 0.113 0.000 1.001 60 F HN 0.244 nan 8.300 nan 0.000 0.479 61 E N -0.105 120.130 120.200 0.058 0.000 2.058 61 E HA -0.281 4.069 4.350 0.000 0.000 0.194 61 E C 2.431 179.021 176.600 -0.016 0.000 0.997 61 E CA 1.241 57.631 56.400 -0.017 0.000 0.801 61 E CB -0.264 29.505 29.700 0.116 0.000 0.746 61 E HN 0.304 nan 8.360 nan 0.000 0.450 62 R N 0.452 120.971 120.500 0.032 0.000 2.193 62 R HA -0.111 4.229 4.340 0.000 0.000 0.229 62 R C 1.871 178.187 176.300 0.027 0.000 1.110 62 R CA 0.851 56.978 56.100 0.045 0.000 0.988 62 R CB 0.213 30.545 30.300 0.053 0.000 0.871 62 R HN -0.074 nan 8.270 nan 0.000 0.458 63 K N 0.411 120.786 120.400 -0.042 0.000 2.116 63 K HA -0.038 4.282 4.320 0.000 0.000 0.203 63 K C 2.018 178.558 176.600 -0.101 0.000 1.052 63 K CA 0.797 57.057 56.287 -0.044 0.000 0.952 63 K CB -0.125 32.322 32.500 -0.088 0.000 0.729 63 K HN 0.249 nan 8.250 nan 0.000 0.446 64 L N 0.848 121.855 121.223 -0.360 0.000 2.056 64 L HA -0.161 4.179 4.340 0.000 0.000 0.207 64 L C 2.063 178.874 176.870 -0.099 0.000 1.078 64 L CA 1.316 55.848 54.840 -0.514 0.000 0.749 64 L CB -0.354 40.868 42.059 -1.394 0.000 0.901 64 L HN 0.191 nan 8.230 nan 0.000 0.433 65 E N -0.510 119.775 120.200 0.142 0.000 2.268 65 E HA -0.223 4.127 4.350 0.000 0.000 0.195 65 E C 2.086 178.768 176.600 0.135 0.000 0.995 65 E CA 0.967 57.525 56.400 0.263 0.000 0.836 65 E CB -0.011 29.815 29.700 0.210 0.000 0.763 65 E HN 0.439 nan 8.360 nan 0.000 0.491 66 M N -0.376 119.302 119.600 0.131 0.000 2.510 66 M HA -0.010 4.470 4.480 0.000 0.000 0.256 66 M C 0.090 176.379 176.300 -0.018 0.000 1.132 66 M CA 0.870 56.228 55.300 0.095 0.000 1.105 66 M CB 0.517 33.221 32.600 0.174 0.000 1.375 66 M HN 0.020 nan 8.290 nan 0.000 0.477 67 H N -0.126 118.941 119.070 -0.005 0.000 2.676 67 H HA 0.294 4.850 4.556 0.000 0.000 0.238 67 H C -0.718 174.625 175.328 0.026 0.000 1.276 67 H CA -0.416 55.632 56.048 -0.000 0.000 0.983 67 H CB -0.004 29.751 29.762 -0.011 0.000 2.000 67 H HN 0.196 nan 8.280 nan 0.000 0.584 68 Q N 0.705 120.579 119.800 0.125 0.000 2.429 68 Q HA -0.240 4.100 4.340 0.000 0.000 0.365 68 Q C 1.192 177.279 176.000 0.145 0.000 1.384 68 Q CA 0.744 56.630 55.803 0.137 0.000 1.089 68 Q CB -1.281 27.518 28.738 0.102 0.000 1.264 68 Q HN 0.992 nan 8.270 nan 0.000 0.342 69 G N 0.696 109.556 108.800 0.100 0.000 2.291 69 G HA2 -0.390 3.570 3.960 0.000 0.000 0.287 69 G HA3 -0.390 3.570 3.960 0.000 0.000 0.287 69 G C 0.089 174.937 174.900 -0.088 0.000 0.998 69 G CA 0.794 45.830 45.100 -0.107 0.000 0.728 69 G HN 0.800 nan 8.290 nan 0.000 0.519 70 H N 1.091 120.124 119.070 -0.062 0.000 3.289 70 H HA 0.147 4.703 4.556 0.000 0.000 0.248 70 H C 1.697 176.985 175.328 -0.067 0.000 1.175 70 H CA -0.014 56.015 56.048 -0.032 0.000 1.496 70 H CB 0.160 29.933 29.762 0.018 0.000 1.571 70 H HN 0.139 nan 8.280 nan 0.000 0.495 71 L N 5.817 126.948 121.223 -0.153 0.000 1.991 71 L HA -0.265 4.075 4.340 0.000 0.000 0.221 71 L C 2.168 179.097 176.870 0.099 0.000 1.079 71 L CA 1.974 56.794 54.840 -0.033 0.000 0.778 71 L CB -0.876 41.156 42.059 -0.046 0.000 0.893 71 L HN 0.496 nan 8.230 nan 0.000 0.437 72 V N -0.999 118.959 119.914 0.073 0.000 2.490 72 V HA -0.211 3.909 4.120 0.000 0.000 0.250 72 V C 2.585 178.808 176.094 0.215 0.000 1.061 72 V CA 1.519 63.920 62.300 0.168 0.000 1.064 72 V CB -0.826 31.098 31.823 0.167 0.000 0.670 72 V HN 0.330 nan 8.190 nan 0.000 0.461 73 K N 0.525 121.115 120.400 0.317 0.000 2.211 73 K HA 0.247 4.567 4.320 0.000 0.000 0.201 73 K C 2.215 178.757 176.600 -0.097 0.000 1.052 73 K CA 1.246 57.577 56.287 0.073 0.000 0.973 73 K CB -0.345 32.154 32.500 -0.002 0.000 0.766 73 K HN 0.476 nan 8.250 nan 0.000 0.466 74 A N 0.639 123.425 122.820 -0.057 0.000 2.066 74 A HA 0.050 4.370 4.320 0.000 0.000 0.218 74 A C 2.143 179.817 177.584 0.149 0.000 1.157 74 A CA 1.596 53.541 52.037 -0.153 0.000 0.670 74 A CB -0.205 18.621 19.000 -0.291 0.000 0.804 74 A HN 0.247 nan 8.150 nan 0.000 0.453 75 A N -0.968 122.015 122.820 0.272 0.000 1.871 75 A HA 0.128 4.448 4.320 0.000 0.000 0.211 75 A C 2.099 179.760 177.584 0.129 0.000 1.207 75 A CA 1.194 53.403 52.037 0.286 0.000 0.620 75 A CB -0.975 18.147 19.000 0.203 0.000 0.860 75 A HN 0.649 nan 8.150 nan 0.000 0.450 76 V N 0.088 120.049 119.914 0.078 0.000 2.867 76 V HA -0.147 3.973 4.120 0.000 0.000 0.260 76 V C 2.138 178.249 176.094 0.028 0.000 1.099 76 V CA 2.258 64.585 62.300 0.044 0.000 1.122 76 V CB -0.493 31.349 31.823 0.031 0.000 0.708 76 V HN 0.521 nan 8.190 nan 0.000 0.490 77 E N -0.467 119.733 120.200 0.000 0.000 2.075 77 E HA -0.046 4.304 4.350 0.000 0.000 0.190 77 E C 1.977 178.611 176.600 0.056 0.000 0.969 77 E CA 1.015 57.403 56.400 -0.021 0.000 0.815 77 E CB -0.234 29.353 29.700 -0.189 0.000 0.776 77 E HN 0.545 nan 8.360 nan 0.000 0.457 78 L N 1.264 122.552 121.223 0.108 0.000 2.079 78 L HA -0.097 4.243 4.340 0.000 0.000 0.210 78 L C 2.102 179.102 176.870 0.215 0.000 1.081 78 L CA 2.214 57.152 54.840 0.163 0.000 0.752 78 L CB -0.684 41.519 42.059 0.240 0.000 0.896 78 L HN 0.026 nan 8.230 nan 0.000 0.433 79 A N -0.919 122.020 122.820 0.199 0.000 2.015 79 A HA -0.167 4.153 4.320 0.000 0.000 0.219 79 A C 2.394 180.062 177.584 0.140 0.000 1.163 79 A CA 1.553 53.714 52.037 0.205 0.000 0.646 79 A CB -0.557 18.495 19.000 0.086 0.000 0.806 79 A HN 0.427 nan 8.150 nan 0.000 0.448 80 K N -0.115 120.346 120.400 0.101 0.000 2.167 80 K HA -0.111 4.209 4.320 0.000 0.000 0.203 80 K C 0.889 177.546 176.600 0.095 0.000 1.052 80 K CA 1.479 57.808 56.287 0.070 0.000 0.956 80 K CB -0.239 32.289 32.500 0.047 0.000 0.735 80 K HN 0.339 nan 8.250 nan 0.000 0.451 81 D N -0.304 120.167 120.400 0.119 0.000 2.149 81 D HA -0.146 4.494 4.640 0.000 0.000 0.201 81 D C 1.418 177.824 176.300 0.177 0.000 0.972 81 D CA 0.555 54.623 54.000 0.113 0.000 0.835 81 D CB -0.187 40.666 40.800 0.088 0.000 0.966 81 D HN 0.262 nan 8.370 nan 0.000 0.476 82 W N 1.789 123.081 121.300 -0.012 0.000 2.381 82 W HA -0.003 4.657 4.660 0.000 0.000 0.301 82 W C 2.040 178.546 176.519 -0.023 0.000 1.205 82 W CA 0.911 58.242 57.345 -0.024 0.000 1.285 82 W CB -0.368 29.070 29.460 -0.037 0.000 1.133 82 W HN -0.096 nan 8.180 nan 0.000 0.521 83 R N -0.591 119.991 120.500 0.136 0.000 2.200 83 R HA -0.035 4.305 4.340 0.000 0.000 0.208 83 R C 1.842 178.163 176.300 0.035 0.000 1.033 83 R CA 1.600 57.700 56.100 0.000 0.000 1.000 83 R CB -0.050 30.210 30.300 -0.066 0.000 0.906 83 R HN 0.019 nan 8.270 nan 0.000 0.462 84 T N 0.248 114.841 114.554 0.064 0.000 2.837 84 T HA -0.064 4.286 4.350 0.000 0.000 0.242 84 T C 0.354 175.087 174.700 0.053 0.000 1.044 84 T CA 0.272 62.400 62.100 0.048 0.000 1.202 84 T CB -0.313 68.582 68.868 0.045 0.000 0.905 84 T HN 0.223 nan 8.240 nan 0.000 0.413 85 D N 1.130 121.570 120.400 0.066 0.000 2.586 85 D HA -0.039 4.601 4.640 0.000 0.000 0.234 85 D C 0.874 177.208 176.300 0.056 0.000 1.132 85 D CA 0.198 54.230 54.000 0.053 0.000 0.860 85 D CB 0.672 41.502 40.800 0.050 0.000 1.159 85 D HN 0.164 nan 8.370 nan 0.000 0.490 86 R N 2.938 123.460 120.500 0.036 0.000 2.148 86 R HA -0.030 4.310 4.340 0.000 0.000 0.223 86 R C 2.075 178.393 176.300 0.029 0.000 1.088 86 R CA 0.961 57.080 56.100 0.032 0.000 0.985 86 R CB 0.076 30.387 30.300 0.019 0.000 0.880 86 R HN 0.535 nan 8.270 nan 0.000 0.451 87 M N -0.054 119.557 119.600 0.019 0.000 2.254 87 M HA -0.028 4.452 4.480 0.000 0.000 0.265 87 M C 1.898 178.199 176.300 0.002 0.000 1.066 87 M CA 1.490 56.791 55.300 0.003 0.000 1.123 87 M CB -0.383 32.212 32.600 -0.009 0.000 1.388 87 M HN 0.164 nan 8.290 nan 0.000 0.425 88 L N -0.903 120.333 121.223 0.023 0.000 2.298 88 L HA 0.042 4.382 4.340 0.000 0.000 0.209 88 L C 2.603 179.562 176.870 0.147 0.000 1.084 88 L CA 0.302 55.155 54.840 0.021 0.000 0.816 88 L CB -0.447 41.622 42.059 0.018 0.000 0.967 88 L HN 0.227 nan 8.230 nan 0.000 0.460 89 R N 0.557 121.161 120.500 0.173 0.000 2.241 89 R HA -0.118 4.222 4.340 0.000 0.000 0.224 89 R C 1.922 178.311 176.300 0.149 0.000 1.101 89 R CA 0.791 57.010 56.100 0.198 0.000 0.995 89 R CB 0.178 30.539 30.300 0.101 0.000 0.870 89 R HN 0.164 nan 8.270 nan 0.000 0.463 90 K N 0.563 121.024 120.400 0.101 0.000 2.155 90 K HA -0.053 4.267 4.320 0.000 0.000 0.203 90 K C 0.638 177.289 176.600 0.084 0.000 1.052 90 K CA 0.540 56.867 56.287 0.068 0.000 0.948 90 K CB -0.243 32.277 32.500 0.033 0.000 0.728 90 K HN 0.161 nan 8.250 nan 0.000 0.448 91 L N 1.168 122.455 121.223 0.107 0.000 2.326 91 L HA 0.326 4.666 4.340 0.000 0.000 0.278 91 L C -0.199 176.826 176.870 0.259 0.000 1.092 91 L CA -0.655 54.245 54.840 0.101 0.000 0.810 91 L CB 0.559 42.605 42.059 -0.022 0.000 1.153 91 L HN 0.041 nan 8.230 nan 0.000 0.439 92 E N 2.097 122.415 120.200 0.196 0.000 2.212 92 E HA 0.951 5.301 4.350 0.000 0.000 0.268 92 E C -0.735 176.008 176.600 0.238 0.000 0.902 92 E CA -1.084 55.468 56.400 0.253 0.000 0.779 92 E CB 2.110 31.882 29.700 0.120 0.000 1.172 92 E HN 0.975 nan 8.360 nan 0.000 0.409 93 A N 2.319 125.345 122.820 0.343 0.000 2.438 93 A HA 0.552 4.872 4.320 0.000 0.000 0.301 93 A C -1.911 175.847 177.584 0.290 0.000 1.101 93 A CA -0.920 51.276 52.037 0.264 0.000 0.621 93 A CB 1.074 20.169 19.000 0.158 0.000 1.350 93 A HN 0.523 nan 8.150 nan 0.000 0.496 94 L N 0.935 122.290 121.223 0.220 0.000 2.427 94 L HA 0.434 4.774 4.340 0.000 0.000 0.264 94 L C -1.601 175.368 176.870 0.165 0.000 0.989 94 L CA -0.573 54.365 54.840 0.164 0.000 0.865 94 L CB 1.368 43.477 42.059 0.083 0.000 1.209 94 L HN 0.602 nan 8.230 nan 0.000 0.430 95 L N 3.465 124.780 121.223 0.154 0.000 2.305 95 L HA 0.585 4.925 4.340 0.000 0.000 0.281 95 L C 0.432 177.364 176.870 0.103 0.000 1.085 95 L CA 0.148 55.051 54.840 0.106 0.000 0.813 95 L CB 1.488 43.527 42.059 -0.034 0.000 1.157 95 L HN 0.564 nan 8.230 nan 0.000 0.436 96 A N 4.105 127.017 122.820 0.153 0.000 2.293 96 A HA 0.741 5.061 4.320 0.000 0.000 0.312 96 A C -0.834 176.808 177.584 0.096 0.000 1.309 96 A CA -0.482 51.611 52.037 0.093 0.000 0.839 96 A CB 0.878 19.928 19.000 0.083 0.000 1.155 96 A HN 0.424 nan 8.150 nan 0.000 0.501 97 V N 1.664 121.597 119.914 0.032 0.000 2.680 97 V HA 0.892 5.012 4.120 0.000 0.000 0.309 97 V C 0.237 176.355 176.094 0.041 0.000 1.052 97 V CA 0.324 62.640 62.300 0.026 0.000 0.908 97 V CB 1.737 33.493 31.823 -0.112 0.000 1.001 97 V HN 1.401 nan 8.190 nan 0.000 0.431 98 A N 3.861 126.714 122.820 0.055 0.000 2.602 98 A HA 0.983 5.303 4.320 0.000 0.000 0.290 98 A C -1.484 176.107 177.584 0.013 0.000 1.114 98 A CA -0.222 51.830 52.037 0.025 0.000 0.683 98 A CB 2.216 21.225 19.000 0.016 0.000 1.281 98 A HN 0.991 nan 8.150 nan 0.000 0.416 99 D N -1.602 118.768 120.400 -0.050 0.000 2.992 99 D HA 0.165 4.805 4.640 0.000 0.000 0.349 99 D C 0.534 176.671 176.300 -0.272 0.000 1.393 99 D CA 0.106 54.050 54.000 -0.093 0.000 0.887 99 D CB -0.114 40.651 40.800 -0.059 0.000 1.447 99 D HN 0.475 nan 8.370 nan 0.000 0.524 100 E N -0.885 119.116 120.200 -0.333 0.000 2.171 100 E HA -0.242 4.108 4.350 0.000 0.000 0.197 100 E C 1.402 177.544 176.600 -0.763 0.000 0.997 100 E CA 2.632 58.602 56.400 -0.717 0.000 0.810 100 E CB -0.067 29.447 29.700 -0.310 0.000 0.738 100 E HN 0.532 nan 8.360 nan 0.000 0.467 101 T N -1.965 112.366 114.554 -0.371 0.000 2.837 101 T HA 0.368 4.718 4.350 0.000 0.000 0.242 101 T C 0.660 175.251 174.700 -0.181 0.000 1.044 101 T CA 0.259 62.212 62.100 -0.244 0.000 1.202 101 T CB 0.097 68.855 68.868 -0.183 0.000 0.905 101 T HN 0.179 nan 8.240 nan 0.000 0.413 102 A N 0.426 123.163 122.820 -0.137 0.000 2.479 102 A HA 0.760 5.080 4.320 0.000 0.000 0.296 102 A C -0.598 176.958 177.584 -0.047 0.000 1.121 102 A CA -0.848 51.144 52.037 -0.075 0.000 0.743 102 A CB 1.833 20.803 19.000 -0.051 0.000 1.323 102 A HN 0.477 nan 8.150 nan 0.000 0.415 103 S N -0.395 115.294 115.700 -0.018 0.000 2.537 103 S HA 0.795 5.265 4.470 0.000 0.000 0.301 103 S C -0.824 173.779 174.600 0.006 0.000 1.092 103 S CA -0.482 57.718 58.200 0.000 0.000 1.048 103 S CB 1.165 64.371 63.200 0.010 0.000 1.053 103 S HN 1.283 nan 8.310 nan 0.000 0.501 104 L N -0.624 120.605 121.223 0.010 0.000 2.765 104 L HA 0.729 5.069 4.340 0.000 0.000 0.263 104 L C -1.394 175.477 176.870 0.002 0.000 1.068 104 L CA -0.835 54.009 54.840 0.007 0.000 0.903 104 L CB 0.450 42.516 42.059 0.011 0.000 1.512 104 L HN 0.585 nan 8.230 nan 0.000 0.404 105 I N 1.262 121.832 120.570 -0.001 0.000 2.530 105 I HA 0.610 4.780 4.170 0.000 0.000 0.297 105 I C -0.888 175.226 176.117 -0.005 0.000 1.011 105 I CA -0.582 60.718 61.300 0.001 0.000 1.107 105 I CB 2.145 40.143 38.000 -0.004 0.000 1.285 105 I HN 0.467 nan 8.210 nan 0.000 0.436 106 I N 4.231 124.809 120.570 0.014 0.000 2.466 106 I HA 0.354 4.524 4.170 0.000 0.000 0.289 106 I C -0.045 176.086 176.117 0.023 0.000 1.026 106 I CA -0.395 60.928 61.300 0.038 0.000 1.078 106 I CB 2.223 40.279 38.000 0.093 0.000 1.249 106 I HN 0.590 nan 8.210 nan 0.000 0.429 107 T N 0.813 115.258 114.554 -0.182 0.000 2.940 107 T HA 0.419 4.769 4.350 0.000 0.000 0.288 107 T C 1.121 175.170 174.700 -1.085 0.000 1.045 107 T CA -0.363 61.475 62.100 -0.437 0.000 1.018 107 T CB 1.826 70.529 68.868 -0.275 0.000 1.151 107 T HN 0.671 nan 8.240 nan 0.000 0.529 108 G N 0.490 108.480 108.800 -1.349 0.000 2.535 108 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 108 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 108 G C 0.964 175.327 174.900 -0.896 0.000 1.122 108 G CA 0.396 44.459 45.100 -1.728 0.000 0.769 108 G HN 0.809 nan 8.290 nan 0.000 0.549 109 N N 0.027 118.402 118.700 -0.542 0.000 2.457 109 N HA 0.251 4.991 4.740 0.000 0.000 0.180 109 N C 1.520 176.874 175.510 -0.260 0.000 1.050 109 N CA 0.931 53.794 53.050 -0.313 0.000 0.906 109 N CB 0.163 38.524 38.487 -0.210 0.000 0.968 109 N HN 0.350 nan 8.380 nan 0.000 0.445 110 G N -0.011 108.600 108.800 -0.314 0.000 2.135 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.183 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.183 110 G C -0.983 173.850 174.900 -0.111 0.000 1.004 110 G CA -0.481 44.519 45.100 -0.166 0.000 0.677 110 G HN 0.260 nan 8.290 nan 0.000 0.512 111 D N -0.117 120.196 120.400 -0.145 0.000 2.256 111 D HA 0.530 5.170 4.640 0.000 0.000 0.250 111 D C 0.336 176.600 176.300 -0.059 0.000 1.093 111 D CA 0.083 54.027 54.000 -0.092 0.000 0.882 111 D CB 1.774 42.513 40.800 -0.103 0.000 1.185 111 D HN 0.143 nan 8.370 nan 0.000 0.437 112 V N 3.521 123.417 119.914 -0.029 0.000 2.276 112 V HA 0.217 4.337 4.120 0.000 0.000 0.268 112 V C -0.076 176.012 176.094 -0.009 0.000 1.032 112 V CA -0.773 61.522 62.300 -0.008 0.000 0.810 112 V CB 1.104 32.935 31.823 0.014 0.000 1.060 112 V HN 0.269 nan 8.190 nan 0.000 0.446 113 V N 3.851 123.755 119.914 -0.015 0.000 2.546 113 V HA 0.349 4.469 4.120 0.000 0.000 0.284 113 V C 0.175 176.267 176.094 -0.004 0.000 1.050 113 V CA -0.281 62.011 62.300 -0.013 0.000 0.981 113 V CB 1.708 33.519 31.823 -0.021 0.000 0.990 113 V HN 0.930 nan 8.190 nan 0.000 0.474 114 Q N 6.680 126.479 119.800 -0.001 0.000 2.508 114 Q HA 0.383 4.723 4.340 0.000 0.000 0.247 114 Q C -2.282 173.719 176.000 0.002 0.000 1.047 114 Q CA -1.570 54.235 55.803 0.003 0.000 0.783 114 Q CB 1.259 30.002 28.738 0.008 0.000 1.172 114 Q HN 0.611 nan 8.270 nan 0.000 0.515 115 P HA -0.088 nan 4.420 nan 0.000 0.270 115 P C 0.165 177.467 177.300 0.003 0.000 1.221 115 P CA 0.093 63.193 63.100 -0.001 0.000 0.788 115 P CB 1.044 32.743 31.700 -0.001 0.000 0.904 116 E N 1.116 121.318 120.200 0.002 0.000 2.063 116 E HA -0.218 4.132 4.350 0.000 0.000 0.221 116 E C 0.817 177.423 176.600 0.009 0.000 1.052 116 E CA 1.838 58.241 56.400 0.005 0.000 0.891 116 E CB -0.263 29.440 29.700 0.004 0.000 0.792 116 E HN 0.495 nan 8.360 nan 0.000 0.482 117 N N 1.039 119.746 118.700 0.011 0.000 2.635 117 N HA 0.052 4.792 4.740 0.000 0.000 0.307 117 N C -1.045 174.477 175.510 0.020 0.000 1.433 117 N CA 0.187 53.246 53.050 0.016 0.000 0.973 117 N CB 1.018 39.514 38.487 0.016 0.000 1.304 117 N HN 0.093 nan 8.380 nan 0.000 0.507 118 D N 0.564 120.975 120.400 0.017 0.000 2.882 118 D HA -0.190 4.450 4.640 0.000 0.000 0.229 118 D C -0.421 175.891 176.300 0.019 0.000 1.167 118 D CA 0.621 54.632 54.000 0.019 0.000 0.759 118 D CB -1.066 39.751 40.800 0.027 0.000 1.088 118 D HN 0.338 nan 8.370 nan 0.000 0.425 119 L N 0.745 121.976 121.223 0.014 0.000 2.272 119 L HA 0.422 4.762 4.340 0.000 0.000 0.284 119 L C -0.197 176.675 176.870 0.004 0.000 1.045 119 L CA -0.394 54.452 54.840 0.011 0.000 0.842 119 L CB 0.489 42.553 42.059 0.009 0.000 1.224 119 L HN 0.033 nan 8.230 nan 0.000 0.430 120 I N 4.637 125.210 120.570 0.005 0.000 2.499 120 I HA 0.646 4.816 4.170 0.000 0.000 0.296 120 I C 0.311 176.425 176.117 -0.005 0.000 0.992 120 I CA -0.548 60.753 61.300 0.001 0.000 1.297 120 I CB 1.643 39.648 38.000 0.008 0.000 1.410 120 I HN 0.758 nan 8.210 nan 0.000 0.507 121 A N 7.437 130.249 122.820 -0.014 0.000 3.124 121 A HA 0.464 4.784 4.320 0.000 0.000 0.295 121 A C -0.469 177.094 177.584 -0.035 0.000 1.199 121 A CA -0.484 51.538 52.037 -0.024 0.000 0.845 121 A CB 0.031 19.012 19.000 -0.031 0.000 1.381 121 A HN 0.679 nan 8.150 nan 0.000 0.537 122 I N -0.805 119.751 120.570 -0.024 0.000 2.918 122 I HA 0.936 5.106 4.170 0.000 0.000 0.316 122 I C 0.542 176.642 176.117 -0.029 0.000 1.001 122 I CA -0.052 61.233 61.300 -0.025 0.000 1.142 122 I CB 1.717 39.714 38.000 -0.005 0.000 1.356 122 I HN 1.371 nan 8.210 nan 0.000 0.524 123 G N 2.500 111.281 108.800 -0.031 0.000 2.692 123 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 123 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 123 G C 0.341 175.221 174.900 -0.033 0.000 1.243 123 G CA -0.087 44.998 45.100 -0.024 0.000 0.782 123 G HN 1.443 nan 8.290 nan 0.000 0.625 124 S N -0.357 115.341 115.700 -0.004 0.000 2.441 124 S HA 0.009 4.479 4.470 0.000 0.000 0.242 124 S C 2.164 176.785 174.600 0.035 0.000 1.018 124 S CA 2.083 60.301 58.200 0.031 0.000 0.988 124 S CB -0.087 63.180 63.200 0.112 0.000 0.778 124 S HN 2.234 nan 8.310 nan 0.000 0.498 125 G N -0.146 108.681 108.800 0.045 0.000 3.159 125 G HA2 0.459 4.419 3.960 0.000 0.000 0.232 125 G HA3 0.459 4.419 3.960 0.000 0.000 0.232 125 G C 1.111 175.937 174.900 -0.123 0.000 1.116 125 G CA 0.177 45.322 45.100 0.075 0.000 0.767 125 G HN 0.573 nan 8.290 nan 0.000 0.547 126 G N 2.097 110.812 108.800 -0.141 0.000 2.513 126 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 126 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 126 G C -0.046 174.743 174.900 -0.185 0.000 1.160 126 G CA 1.212 46.236 45.100 -0.126 0.000 0.767 126 G HN 0.403 nan 8.290 nan 0.000 0.571 127 P HA 0.018 nan 4.420 nan 0.000 0.229 127 P C 0.816 177.969 177.300 -0.244 0.000 1.160 127 P CA 0.640 63.554 63.100 -0.310 0.000 0.777 127 P CB 0.003 31.485 31.700 -0.363 0.000 0.814 128 Y N -0.466 119.843 120.300 0.016 0.000 2.365 128 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 128 Y C 2.506 178.414 175.900 0.014 0.000 1.119 128 Y CA 0.320 58.430 58.100 0.015 0.000 1.203 128 Y CB -1.709 36.761 38.460 0.018 0.000 1.026 128 Y HN -0.107 nan 8.280 nan 0.000 0.549 129 A N 0.027 122.907 122.820 0.101 0.000 1.930 129 A HA -0.212 4.108 4.320 0.000 0.000 0.217 129 A C 2.242 179.845 177.584 0.031 0.000 1.175 129 A CA 1.625 53.699 52.037 0.062 0.000 0.627 129 A CB -0.642 18.378 19.000 0.035 0.000 0.815 129 A HN 0.511 nan 8.150 nan 0.000 0.443 130 Q N -0.458 119.345 119.800 0.006 0.000 2.016 130 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 130 Q C 2.215 178.225 176.000 0.017 0.000 0.978 130 Q CA 1.431 57.234 55.803 0.000 0.000 0.833 130 Q CB -0.354 28.371 28.738 -0.022 0.000 0.895 130 Q HN 0.565 nan 8.270 nan 0.000 0.427 131 A N 0.595 123.433 122.820 0.030 0.000 1.986 131 A HA -0.174 4.146 4.320 0.000 0.000 0.220 131 A C 2.131 179.741 177.584 0.044 0.000 1.171 131 A CA 1.909 53.972 52.037 0.043 0.000 0.640 131 A CB -0.739 18.305 19.000 0.073 0.000 0.811 131 A HN 0.560 nan 8.150 nan 0.000 0.451 132 A N -1.010 121.841 122.820 0.051 0.000 1.984 132 A HA 0.470 4.790 4.320 0.000 0.000 0.214 132 A C 2.337 179.939 177.584 0.029 0.000 1.173 132 A CA 1.254 53.317 52.037 0.043 0.000 0.673 132 A CB -0.628 18.404 19.000 0.054 0.000 0.830 132 A HN 0.939 nan 8.150 nan 0.000 0.453 133 A N -0.117 122.718 122.820 0.024 0.000 2.014 133 A HA -0.026 4.294 4.320 0.000 0.000 0.218 133 A C 2.126 179.719 177.584 0.014 0.000 1.163 133 A CA 1.737 53.783 52.037 0.015 0.000 0.652 133 A CB -0.330 18.676 19.000 0.010 0.000 0.808 133 A HN 0.425 nan 8.150 nan 0.000 0.449 134 R N 0.053 120.563 120.500 0.016 0.000 2.055 134 R HA 0.085 4.425 4.340 0.000 0.000 0.228 134 R C 2.277 178.586 176.300 0.015 0.000 1.143 134 R CA 1.732 57.840 56.100 0.014 0.000 0.945 134 R CB -0.848 29.461 30.300 0.014 0.000 0.841 134 R HN 0.336 nan 8.270 nan 0.000 0.429 135 A N 0.426 123.256 122.820 0.018 0.000 1.948 135 A HA -0.170 4.150 4.320 0.000 0.000 0.220 135 A C 1.941 179.534 177.584 0.014 0.000 1.177 135 A CA 1.528 53.575 52.037 0.017 0.000 0.636 135 A CB -0.615 18.397 19.000 0.020 0.000 0.815 135 A HN 0.290 nan 8.150 nan 0.000 0.449 136 L N -1.566 119.666 121.223 0.014 0.000 2.049 136 L HA 0.016 4.356 4.340 0.000 0.000 0.203 136 L C 2.212 179.089 176.870 0.011 0.000 1.074 136 L CA 1.270 56.117 54.840 0.012 0.000 0.749 136 L CB -1.022 41.044 42.059 0.011 0.000 0.907 136 L HN 0.342 nan 8.230 nan 0.000 0.439 137 L N -0.506 120.724 121.223 0.012 0.000 2.447 137 L HA -0.165 4.175 4.340 0.000 0.000 0.225 137 L C 1.769 178.646 176.870 0.011 0.000 1.148 137 L CA 1.581 56.428 54.840 0.012 0.000 0.808 137 L CB -0.520 41.547 42.059 0.014 0.000 0.928 137 L HN 0.390 nan 8.230 nan 0.000 0.448 138 E N -2.187 118.019 120.200 0.010 0.000 2.562 138 E HA 0.182 4.532 4.350 0.000 0.000 0.214 138 E C 0.484 177.089 176.600 0.008 0.000 0.979 138 E CA -0.046 56.359 56.400 0.009 0.000 1.002 138 E CB 0.392 30.098 29.700 0.009 0.000 1.048 138 E HN 0.404 nan 8.360 nan 0.000 0.488 139 N N 0.593 119.298 118.700 0.008 0.000 2.081 139 N HA 0.029 4.769 4.740 0.000 0.000 0.230 139 N C -0.414 175.100 175.510 0.006 0.000 1.351 139 N CA 0.380 53.434 53.050 0.007 0.000 0.840 139 N CB 1.772 40.264 38.487 0.008 0.000 1.189 139 N HN 0.083 nan 8.380 nan 0.000 0.503 140 T N -2.551 112.007 114.554 0.007 0.000 2.843 140 T HA 0.359 4.709 4.350 0.000 0.000 0.302 140 T C -0.123 174.581 174.700 0.006 0.000 1.232 140 T CA -0.502 61.602 62.100 0.006 0.000 1.009 140 T CB 2.434 71.305 68.868 0.006 0.000 1.254 140 T HN -0.287 nan 8.240 nan 0.000 0.504 141 E N 0.834 121.037 120.200 0.005 0.000 2.444 141 E HA 0.269 4.619 4.350 0.000 0.000 0.191 141 E C 0.466 177.071 176.600 0.008 0.000 1.041 141 E CA -0.182 56.221 56.400 0.005 0.000 0.883 141 E CB -0.062 29.640 29.700 0.003 0.000 1.024 141 E HN 0.587 nan 8.360 nan 0.000 0.470 142 L N 1.911 123.138 121.223 0.007 0.000 2.506 142 L HA -0.014 4.326 4.340 0.000 0.000 0.281 142 L C 1.173 178.051 176.870 0.012 0.000 1.228 142 L CA -0.001 54.843 54.840 0.006 0.000 0.850 142 L CB -0.029 42.032 42.059 0.002 0.000 1.110 142 L HN -0.006 nan 8.230 nan 0.000 0.496 143 S N 1.538 117.247 115.700 0.015 0.000 2.624 143 S HA 0.327 4.797 4.470 0.000 0.000 0.263 143 S C 1.206 175.820 174.600 0.024 0.000 1.287 143 S CA -0.284 57.935 58.200 0.033 0.000 0.990 143 S CB 1.418 64.639 63.200 0.035 0.000 0.950 143 S HN 0.709 nan 8.310 nan 0.000 0.561 144 A N 1.287 124.138 122.820 0.052 0.000 1.940 144 A HA -0.232 4.088 4.320 0.000 0.000 0.221 144 A C 2.296 179.880 177.584 0.000 0.000 1.190 144 A CA 2.114 54.177 52.037 0.043 0.000 0.647 144 A CB -1.000 18.057 19.000 0.094 0.000 0.821 144 A HN 0.949 nan 8.150 nan 0.000 0.457 145 R N -0.156 120.326 120.500 -0.032 0.000 2.073 145 R HA -0.119 4.221 4.340 0.000 0.000 0.229 145 R C 1.945 178.208 176.300 -0.061 0.000 1.120 145 R CA 1.577 57.640 56.100 -0.062 0.000 0.967 145 R CB -0.320 29.921 30.300 -0.098 0.000 0.862 145 R HN 0.687 nan 8.270 nan 0.000 0.436 146 E N 0.402 120.575 120.200 -0.045 0.000 2.150 146 E HA -0.170 4.181 4.350 0.000 0.000 0.193 146 E C 2.054 178.634 176.600 -0.034 0.000 0.985 146 E CA 1.231 57.608 56.400 -0.039 0.000 0.814 146 E CB -0.071 29.615 29.700 -0.023 0.000 0.752 146 E HN 0.430 nan 8.360 nan 0.000 0.466 147 I N 1.306 121.862 120.570 -0.024 0.000 2.133 147 I HA -0.238 3.932 4.170 0.000 0.000 0.238 147 I C 2.626 178.724 176.117 -0.031 0.000 1.074 147 I CA 0.888 62.178 61.300 -0.016 0.000 1.342 147 I CB -0.359 37.640 38.000 -0.002 0.000 1.053 147 I HN 0.077 nan 8.210 nan 0.000 0.404 148 A N 0.269 123.064 122.820 -0.042 0.000 1.958 148 A HA -0.256 4.064 4.320 0.000 0.000 0.221 148 A C 2.232 179.745 177.584 -0.118 0.000 1.178 148 A CA 1.792 53.790 52.037 -0.065 0.000 0.642 148 A CB -0.565 18.394 19.000 -0.068 0.000 0.816 148 A HN 0.428 nan 8.150 nan 0.000 0.453 149 E N -0.154 119.962 120.200 -0.141 0.000 2.006 149 E HA -0.173 4.177 4.350 0.000 0.000 0.192 149 E C 2.076 178.609 176.600 -0.111 0.000 0.993 149 E CA 1.487 57.760 56.400 -0.212 0.000 0.808 149 E CB -0.305 29.303 29.700 -0.153 0.000 0.764 149 E HN 0.659 nan 8.360 nan 0.000 0.449 150 K N 0.609 120.985 120.400 -0.040 0.000 2.147 150 K HA -0.101 4.219 4.320 0.000 0.000 0.205 150 K C 2.077 178.692 176.600 0.025 0.000 1.049 150 K CA 1.044 57.337 56.287 0.010 0.000 0.936 150 K CB -0.108 32.398 32.500 0.010 0.000 0.722 150 K HN 0.058 nan 8.250 nan 0.000 0.446 151 A N 1.383 124.205 122.820 0.004 0.000 1.873 151 A HA -0.117 4.203 4.320 0.000 0.000 0.215 151 A C 2.077 179.683 177.584 0.037 0.000 1.186 151 A CA 1.035 53.084 52.037 0.021 0.000 0.616 151 A CB -0.565 18.438 19.000 0.005 0.000 0.823 151 A HN 0.242 nan 8.150 nan 0.000 0.442 152 L N -0.720 120.506 121.223 0.005 0.000 2.201 152 L HA -0.177 4.163 4.340 0.000 0.000 0.212 152 L C 1.734 178.690 176.870 0.143 0.000 1.105 152 L CA 1.592 56.460 54.840 0.046 0.000 0.775 152 L CB -0.348 41.674 42.059 -0.062 0.000 0.913 152 L HN 0.343 nan 8.230 nan 0.000 0.440 153 D N -0.079 120.423 120.400 0.169 0.000 2.123 153 D HA -0.134 4.506 4.640 0.000 0.000 0.200 153 D C 2.197 178.607 176.300 0.183 0.000 0.976 153 D CA 1.111 55.268 54.000 0.262 0.000 0.831 153 D CB 0.003 40.973 40.800 0.283 0.000 0.974 153 D HN 0.281 nan 8.370 nan 0.000 0.469 154 I N 0.887 121.532 120.570 0.125 0.000 2.286 154 I HA -0.275 3.895 4.170 0.000 0.000 0.248 154 I C 2.355 178.528 176.117 0.093 0.000 1.115 154 I CA 0.957 62.316 61.300 0.099 0.000 1.392 154 I CB -0.210 37.838 38.000 0.080 0.000 1.065 154 I HN -0.054 nan 8.210 nan 0.000 0.418 155 A N 1.092 123.978 122.820 0.110 0.000 1.841 155 A HA -0.172 4.148 4.320 0.000 0.000 0.216 155 A C 2.488 180.107 177.584 0.059 0.000 1.199 155 A CA 2.023 54.152 52.037 0.153 0.000 0.621 155 A CB -1.643 17.439 19.000 0.137 0.000 0.835 155 A HN 0.437 nan 8.150 nan 0.000 0.445 156 G N -0.321 108.446 108.800 -0.054 0.000 2.507 156 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 156 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 156 G C 1.001 175.846 174.900 -0.091 0.000 1.119 156 G CA 1.377 46.317 45.100 -0.265 0.000 0.751 156 G HN 0.529 nan 8.290 nan 0.000 0.574 157 D N -0.180 120.268 120.400 0.080 0.000 2.317 157 D HA 0.071 4.711 4.640 0.000 0.000 0.211 157 D C 2.293 178.591 176.300 -0.004 0.000 0.966 157 D CA 0.359 54.432 54.000 0.123 0.000 0.876 157 D CB 0.329 41.206 40.800 0.128 0.000 0.927 157 D HN 0.444 nan 8.370 nan 0.000 0.519 158 I N -0.417 120.107 120.570 -0.076 0.000 3.194 158 I HA 0.019 4.189 4.170 0.000 0.000 0.271 158 I C 0.967 176.941 176.117 -0.239 0.000 1.150 158 I CA -0.039 61.128 61.300 -0.222 0.000 1.440 158 I CB 0.660 38.403 38.000 -0.428 0.000 1.276 158 I HN -0.105 nan 8.210 nan 0.000 0.457 159 C N 2.145 121.367 119.300 -0.129 0.000 2.627 159 C HA 0.160 4.620 4.460 0.000 0.000 0.404 159 C C 1.839 176.785 174.990 -0.073 0.000 1.340 159 C CA -0.415 58.603 59.018 -0.001 0.000 1.758 159 C CB -0.392 27.473 27.740 0.209 0.000 2.501 159 C HN 0.325 nan 8.230 nan 0.000 0.588 160 I N 4.764 125.216 120.570 -0.196 0.000 3.001 160 I HA -0.025 4.145 4.170 0.000 0.000 0.268 160 I C 0.868 176.703 176.117 -0.471 0.000 1.267 160 I CA 1.420 62.497 61.300 -0.371 0.000 1.472 160 I CB -0.274 37.402 38.000 -0.541 0.000 1.089 160 I HN 0.777 nan 8.210 nan 0.000 0.468 161 Y N -1.102 119.217 120.300 0.032 0.000 2.507 161 Y HA 0.339 4.889 4.550 0.000 0.000 0.254 161 Y C 0.614 176.522 175.900 0.013 0.000 1.171 161 Y CA -0.465 57.649 58.100 0.024 0.000 1.238 161 Y CB -0.052 38.427 38.460 0.032 0.000 1.148 161 Y HN -0.148 nan 8.280 nan 0.000 0.525 162 T N 1.414 116.018 114.554 0.084 0.000 2.861 162 T HA 0.396 4.746 4.350 0.000 0.000 0.287 162 T C -0.450 174.211 174.700 -0.065 0.000 1.003 162 T CA -0.902 61.216 62.100 0.030 0.000 0.977 162 T CB 1.648 70.541 68.868 0.043 0.000 0.996 162 T HN 0.245 nan 8.240 nan 0.000 0.448 163 N N 0.173 118.818 118.700 -0.092 0.000 2.906 163 N HA 0.368 5.108 4.740 0.000 0.000 0.327 163 N C -0.398 174.898 175.510 -0.356 0.000 1.344 163 N CA -0.838 52.123 53.050 -0.149 0.000 0.823 163 N CB 0.237 38.728 38.487 0.006 0.000 1.351 163 N HN 0.528 nan 8.380 nan 0.000 0.604 164 H N -2.028 117.001 119.070 -0.069 0.000 2.507 164 H HA 0.313 4.869 4.556 0.000 0.000 0.294 164 H C -1.084 173.995 175.328 -0.415 0.000 1.064 164 H CA -0.581 55.312 56.048 -0.258 0.000 1.138 164 H CB -0.455 29.216 29.762 -0.151 0.000 1.515 164 H HN 0.401 nan 8.280 nan 0.000 0.547 165 F N 2.592 122.375 119.950 -0.279 0.000 2.411 165 F HA 0.288 4.815 4.527 0.000 0.000 0.350 165 F C -0.269 175.388 175.800 -0.239 0.000 1.114 165 F CA -0.604 57.275 58.000 -0.201 0.000 1.135 165 F CB 0.370 39.322 39.000 -0.080 0.000 1.120 165 F HN 0.157 nan 8.300 nan 0.000 0.495 166 H N 3.108 121.793 119.070 -0.642 0.000 2.710 166 H HA 0.513 5.069 4.556 0.000 0.000 0.361 166 H C -0.773 174.242 175.328 -0.522 0.000 1.175 166 H CA -1.065 54.742 56.048 -0.402 0.000 1.206 166 H CB 2.067 31.696 29.762 -0.221 0.000 1.750 166 H HN 0.492 nan 8.280 nan 0.000 0.553 167 T N 2.775 117.288 114.554 -0.067 0.000 3.050 167 T HA 0.434 4.784 4.350 0.000 0.000 0.310 167 T C 0.119 174.800 174.700 -0.031 0.000 0.978 167 T CA -0.509 61.557 62.100 -0.055 0.000 1.013 167 T CB 0.525 69.419 68.868 0.042 0.000 1.000 167 T HN 0.312 nan 8.240 nan 0.000 0.447 168 I N 1.995 122.535 120.570 -0.051 0.000 2.750 168 I HA 0.628 4.798 4.170 0.000 0.000 0.308 168 I C -0.227 175.869 176.117 -0.035 0.000 1.016 168 I CA -1.025 60.242 61.300 -0.054 0.000 1.098 168 I CB 1.895 39.845 38.000 -0.083 0.000 1.279 168 I HN 0.357 nan 8.210 nan 0.000 0.454 169 E N 3.648 123.831 120.200 -0.027 0.000 2.768 169 E HA 0.225 4.575 4.350 0.000 0.000 0.290 169 E C -1.004 175.593 176.600 -0.005 0.000 1.100 169 E CA -0.307 56.084 56.400 -0.015 0.000 0.768 169 E CB 1.720 31.414 29.700 -0.009 0.000 1.501 169 E HN 0.592 nan 8.360 nan 0.000 0.384 170 E N 1.750 121.942 120.200 -0.013 0.000 2.369 170 E HA 0.442 4.792 4.350 0.000 0.000 0.255 170 E C -0.876 175.751 176.600 0.045 0.000 1.172 170 E CA -0.535 55.866 56.400 0.000 0.000 0.932 170 E CB 0.724 30.388 29.700 -0.059 0.000 1.040 170 E HN 0.156 nan 8.360 nan 0.000 0.454 171 L N 1.853 123.142 121.223 0.111 0.000 2.727 171 L HA 0.239 4.579 4.340 0.000 0.000 0.255 171 L C -1.501 175.568 176.870 0.331 0.000 0.983 171 L CA 0.116 55.059 54.840 0.172 0.000 0.945 171 L CB 1.495 43.640 42.059 0.142 0.000 1.242 171 L HN 0.359 nan 8.230 nan 0.000 0.449 172 S N 3.661 119.532 115.700 0.286 0.000 2.523 172 S HA 0.691 5.161 4.470 0.000 0.000 0.275 172 S C -0.586 174.155 174.600 0.235 0.000 1.281 172 S CA -0.161 58.221 58.200 0.303 0.000 1.050 172 S CB 0.562 63.926 63.200 0.272 0.000 0.937 172 S HN 0.589 nan 8.310 nan 0.000 0.492 173 Y N 0.831 121.148 120.300 0.029 0.000 3.246 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.281 173 Y C -0.246 175.636 175.900 -0.031 0.000 1.948 173 Y CA -1.507 56.594 58.100 0.003 0.000 1.035 173 Y CB 0.198 38.664 38.460 0.009 0.000 1.620 173 Y HN 0.132 nan 8.280 nan 0.000 0.500 174 K N 0.000 120.484 120.400 0.139 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.300 56.287 0.022 0.000 0.838 174 K CB 0.000 32.564 32.500 0.107 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543