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 1g4b_1_P 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 LSY 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 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.137 62.100 0.061 0.000 1.349 1 T CB 0.000 68.873 68.868 0.007 0.000 0.612 2 T N 1.304 115.881 114.554 0.039 0.000 3.293 2 T HA 0.558 4.908 4.350 -0.000 0.000 0.320 2 T C -0.828 173.876 174.700 0.008 0.000 0.995 2 T CA -0.530 61.593 62.100 0.038 0.000 1.041 2 T CB 0.477 69.383 68.868 0.063 0.000 1.058 2 T HN 0.723 nan 8.240 nan 0.000 0.453 3 I N 2.960 123.527 120.570 -0.005 0.000 2.441 3 I HA 0.634 4.804 4.170 -0.000 0.000 0.295 3 I C -0.512 175.599 176.117 -0.010 0.000 0.994 3 I CA -1.247 60.043 61.300 -0.017 0.000 1.144 3 I CB 1.964 39.952 38.000 -0.020 0.000 1.314 3 I HN 0.315 nan 8.210 nan 0.000 0.445 4 V N 3.654 123.556 119.914 -0.020 0.000 2.419 4 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 4 V C -0.164 175.921 176.094 -0.015 0.000 1.017 4 V CA -0.539 61.749 62.300 -0.019 0.000 0.844 4 V CB 1.216 33.019 31.823 -0.033 0.000 1.011 4 V HN 0.761 nan 8.190 nan 0.000 0.429 5 S N 3.886 119.586 115.700 -0.001 0.000 2.462 5 S HA 0.861 5.331 4.470 -0.000 0.000 0.294 5 S C -0.636 173.973 174.600 0.014 0.000 1.144 5 S CA -0.326 57.880 58.200 0.010 0.000 1.088 5 S CB 1.394 64.607 63.200 0.021 0.000 1.009 5 S HN 0.576 nan 8.310 nan 0.000 0.484 6 V N 4.976 124.903 119.914 0.021 0.000 2.925 6 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 6 V C -0.366 175.757 176.094 0.049 0.000 1.104 6 V CA -0.974 61.342 62.300 0.027 0.000 0.954 6 V CB 2.185 34.017 31.823 0.015 0.000 1.022 6 V HN 0.869 nan 8.190 nan 0.000 0.427 7 R N 2.997 123.530 120.500 0.055 0.000 2.468 7 R HA 0.553 4.893 4.340 -0.000 0.000 0.302 7 R C -1.213 175.126 176.300 0.064 0.000 1.041 7 R CA -0.688 55.461 56.100 0.082 0.000 0.899 7 R CB 1.054 31.414 30.300 0.099 0.000 1.167 7 R HN 0.614 nan 8.270 nan 0.000 0.483 8 R N 3.750 124.283 120.500 0.055 0.000 2.476 8 R HA 0.323 4.663 4.340 -0.000 0.000 0.305 8 R C -0.007 176.278 176.300 -0.025 0.000 0.965 8 R CA -0.426 55.690 56.100 0.026 0.000 0.867 8 R CB 1.116 31.434 30.300 0.030 0.000 1.176 8 R HN 0.910 nan 8.270 nan 0.000 0.447 9 N N 1.457 120.139 118.700 -0.030 0.000 1.424 9 N HA -0.261 4.479 4.740 -0.000 0.000 0.147 9 N C 0.812 176.212 175.510 -0.183 0.000 0.709 9 N CA 2.000 54.993 53.050 -0.094 0.000 1.052 9 N CB -1.186 37.216 38.487 -0.141 0.000 1.281 9 N HN 0.720 nan 8.380 nan 0.000 0.478 10 G N 1.032 109.508 108.800 -0.541 0.000 3.371 10 G HA2 0.191 4.151 3.960 -0.000 0.000 0.248 10 G HA3 0.191 4.151 3.960 -0.000 0.000 0.248 10 G C -0.158 173.851 174.900 -1.485 0.000 1.161 10 G CA 0.230 44.788 45.100 -0.903 0.000 0.796 10 G HN 0.545 nan 8.290 nan 0.000 0.539 11 H N -1.468 117.296 119.070 -0.511 0.000 2.928 11 H HA 0.658 5.214 4.556 0.000 0.000 0.371 11 H C -1.352 173.925 175.328 -0.086 0.000 1.186 11 H CA -0.931 54.893 56.048 -0.373 0.000 1.134 11 H CB 2.081 31.724 29.762 -0.199 0.000 1.824 11 H HN -0.040 nan 8.280 nan 0.000 0.554 12 V N 1.846 121.847 119.914 0.145 0.000 2.752 12 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 12 V C -0.996 175.159 176.094 0.102 0.000 1.133 12 V CA -0.605 61.787 62.300 0.153 0.000 0.919 12 V CB 1.469 33.428 31.823 0.227 0.000 1.026 12 V HN 0.702 nan 8.190 nan 0.000 0.429 13 V N 5.003 124.955 119.914 0.063 0.000 3.046 13 V HA 0.768 4.888 4.120 -0.000 0.000 0.316 13 V C -0.768 175.340 176.094 0.023 0.000 1.104 13 V CA -0.797 61.522 62.300 0.032 0.000 1.006 13 V CB 2.286 34.109 31.823 0.001 0.000 1.058 13 V HN 0.772 nan 8.190 nan 0.000 0.440 14 I N 2.364 122.941 120.570 0.011 0.000 2.497 14 I HA 0.752 4.922 4.170 -0.000 0.000 0.284 14 I C -0.029 176.079 176.117 -0.015 0.000 1.060 14 I CA -0.552 60.752 61.300 0.007 0.000 1.071 14 I CB 1.560 39.576 38.000 0.026 0.000 1.216 14 I HN 1.011 nan 8.210 nan 0.000 0.442 15 A N 4.458 127.255 122.820 -0.038 0.000 2.355 15 A HA 1.006 5.326 4.320 -0.000 0.000 0.324 15 A C -0.251 177.300 177.584 -0.055 0.000 1.117 15 A CA -0.548 51.447 52.037 -0.069 0.000 0.785 15 A CB 1.828 20.742 19.000 -0.143 0.000 1.254 15 A HN 0.787 nan 8.150 nan 0.000 0.453 16 G N 0.364 109.147 108.800 -0.029 0.000 2.684 16 G HA2 0.586 4.546 3.960 -0.000 0.000 0.290 16 G HA3 0.586 4.546 3.960 -0.000 0.000 0.290 16 G C -1.363 173.603 174.900 0.110 0.000 1.425 16 G CA -0.245 44.859 45.100 0.006 0.000 0.822 16 G HN 0.866 nan 8.290 nan 0.000 0.482 17 D N -1.346 119.132 120.400 0.129 0.000 2.529 17 D HA 0.537 5.177 4.640 -0.000 0.000 0.273 17 D C 0.784 177.222 176.300 0.229 0.000 1.197 17 D CA -0.115 54.013 54.000 0.213 0.000 1.070 17 D CB 1.661 42.546 40.800 0.142 0.000 1.134 17 D HN 0.716 nan 8.370 nan 0.000 0.590 18 G N -1.186 107.797 108.800 0.306 0.000 3.596 18 G HA2 0.023 3.983 3.960 -0.000 0.000 0.274 18 G HA3 0.023 3.983 3.960 -0.000 0.000 0.274 18 G C 0.289 175.213 174.900 0.040 0.000 1.007 18 G CA -0.307 44.918 45.100 0.209 0.000 0.825 18 G HN 0.490 nan 8.290 nan 0.000 0.508 19 Q N 0.998 120.835 119.800 0.063 0.000 2.314 19 Q HA 0.581 4.921 4.340 -0.000 0.000 0.258 19 Q C -0.541 175.487 176.000 0.047 0.000 0.954 19 Q CA -0.273 55.555 55.803 0.041 0.000 0.890 19 Q CB 1.044 29.818 28.738 0.060 0.000 1.210 19 Q HN 0.166 nan 8.270 nan 0.000 0.410 20 A N 3.680 126.523 122.820 0.038 0.000 2.319 20 A HA 0.631 4.951 4.320 -0.000 0.000 0.310 20 A C -0.831 176.786 177.584 0.055 0.000 1.152 20 A CA -0.540 51.525 52.037 0.046 0.000 0.783 20 A CB 1.736 20.757 19.000 0.035 0.000 1.184 20 A HN 0.735 nan 8.150 nan 0.000 0.474 21 T N 1.602 116.197 114.554 0.070 0.000 2.942 21 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 21 T C -0.828 173.903 174.700 0.053 0.000 1.044 21 T CA -0.493 61.660 62.100 0.089 0.000 1.023 21 T CB 1.499 70.480 68.868 0.188 0.000 1.123 21 T HN 0.807 nan 8.240 nan 0.000 0.512 22 L N 0.693 121.950 121.223 0.058 0.000 2.588 22 L HA 0.552 4.892 4.340 -0.000 0.000 0.263 22 L C 0.624 177.524 176.870 0.051 0.000 0.935 22 L CA 0.173 55.034 54.840 0.036 0.000 0.891 22 L CB 0.795 42.870 42.059 0.026 0.000 1.318 22 L HN 0.905 nan 8.230 nan 0.000 0.409 23 G N 4.209 113.035 108.800 0.043 0.000 2.646 23 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.324 23 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.324 23 G C 0.361 175.323 174.900 0.104 0.000 1.195 23 G CA 0.947 46.080 45.100 0.056 0.000 0.976 23 G HN 0.737 nan 8.290 nan 0.000 0.546 24 N N 1.280 120.033 118.700 0.087 0.000 2.241 24 N HA 0.386 5.126 4.740 -0.000 0.000 0.238 24 N C 0.081 175.630 175.510 0.064 0.000 1.244 24 N CA 0.962 54.069 53.050 0.094 0.000 0.880 24 N CB 1.069 39.592 38.487 0.060 0.000 1.179 24 N HN 0.980 nan 8.380 nan 0.000 0.513 25 T N -2.901 111.690 114.554 0.062 0.000 2.907 25 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 25 T C -0.232 174.496 174.700 0.047 0.000 1.043 25 T CA -0.747 61.377 62.100 0.041 0.000 1.003 25 T CB 1.748 70.632 68.868 0.027 0.000 1.084 25 T HN -0.247 nan 8.240 nan 0.000 0.483 26 V N 4.343 124.276 119.914 0.032 0.000 2.405 26 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 26 V C 1.635 177.739 176.094 0.017 0.000 1.048 26 V CA -0.355 61.963 62.300 0.030 0.000 0.966 26 V CB 0.265 32.098 31.823 0.016 0.000 1.015 26 V HN 0.996 nan 8.190 nan 0.000 0.477 27 M N 3.606 123.219 119.600 0.021 0.000 2.062 27 M HA 0.018 4.497 4.480 -0.000 0.000 0.259 27 M C 1.154 177.451 176.300 -0.006 0.000 1.076 27 M CA 1.831 57.137 55.300 0.010 0.000 1.122 27 M CB 0.218 32.828 32.600 0.016 0.000 1.312 27 M HN 0.586 nan 8.290 nan 0.000 0.412 28 K N -1.647 118.746 120.400 -0.011 0.000 2.400 28 K HA 0.417 4.737 4.320 -0.000 0.000 0.246 28 K C -0.015 176.549 176.600 -0.061 0.000 0.995 28 K CA -0.141 56.122 56.287 -0.041 0.000 0.840 28 K CB 1.907 34.382 32.500 -0.042 0.000 1.293 28 K HN 0.187 nan 8.250 nan 0.000 0.445 29 G N 0.675 109.402 108.800 -0.122 0.000 3.104 29 G HA2 0.004 3.964 3.960 -0.000 0.000 0.237 29 G HA3 0.004 3.964 3.960 -0.000 0.000 0.237 29 G C -0.120 174.554 174.900 -0.376 0.000 1.035 29 G CA -0.178 44.829 45.100 -0.154 0.000 0.844 29 G HN 0.706 nan 8.290 nan 0.000 0.531 30 N N -0.037 118.354 118.700 -0.516 0.000 2.497 30 N HA 0.259 4.999 4.740 -0.000 0.000 0.284 30 N C -0.442 174.736 175.510 -0.553 0.000 1.459 30 N CA -0.371 51.995 53.050 -1.141 0.000 0.899 30 N CB 0.897 38.684 38.487 -1.166 0.000 1.316 30 N HN -0.096 nan 8.380 nan 0.000 0.500 31 V N 0.843 120.632 119.914 -0.208 0.000 2.585 31 V HA 0.017 4.137 4.120 -0.000 0.000 0.296 31 V C 0.734 176.917 176.094 0.148 0.000 1.035 31 V CA -0.154 62.155 62.300 0.014 0.000 1.084 31 V CB 0.751 32.615 31.823 0.068 0.000 0.953 31 V HN 0.389 nan 8.190 nan 0.000 0.483 32 K N 5.193 125.725 120.400 0.220 0.000 2.263 32 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 32 K C 0.468 177.241 176.600 0.289 0.000 1.089 32 K CA -0.187 56.266 56.287 0.277 0.000 0.907 32 K CB 0.572 33.227 32.500 0.258 0.000 1.148 32 K HN 0.640 nan 8.250 nan 0.000 0.470 33 K N 1.574 122.009 120.400 0.057 0.000 2.367 33 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 33 K C 0.014 176.543 176.600 -0.119 0.000 1.027 33 K CA 0.009 56.040 56.287 -0.427 0.000 1.075 33 K CB 0.839 32.989 32.500 -0.583 0.000 0.845 33 K HN 0.221 nan 8.250 nan 0.000 0.529 34 V N 2.052 122.016 119.914 0.083 0.000 2.680 34 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 34 V C -0.411 175.730 176.094 0.078 0.000 1.052 34 V CA -1.004 61.344 62.300 0.081 0.000 0.908 34 V CB 1.817 33.658 31.823 0.030 0.000 1.001 34 V HN 0.286 nan 8.190 nan 0.000 0.431 35 R N 3.061 123.552 120.500 -0.015 0.000 2.870 35 R HA 0.798 5.138 4.340 -0.000 0.000 0.262 35 R C -1.192 175.060 176.300 -0.080 0.000 1.112 35 R CA -1.258 54.812 56.100 -0.051 0.000 0.976 35 R CB 1.762 32.000 30.300 -0.103 0.000 1.261 35 R HN 0.501 nan 8.270 nan 0.000 0.453 36 R N 0.131 120.599 120.500 -0.053 0.000 2.711 36 R HA 0.612 4.952 4.340 -0.000 0.000 0.284 36 R C -1.087 175.202 176.300 -0.018 0.000 0.968 36 R CA -0.929 55.160 56.100 -0.018 0.000 0.924 36 R CB 1.428 31.735 30.300 0.011 0.000 1.162 36 R HN 0.244 nan 8.270 nan 0.000 0.465 37 L N 1.160 122.402 121.223 0.032 0.000 2.359 37 L HA 0.343 4.683 4.340 -0.000 0.000 0.256 37 L C -0.615 176.348 176.870 0.157 0.000 1.026 37 L CA -0.814 54.069 54.840 0.072 0.000 0.828 37 L CB 0.500 42.620 42.059 0.101 0.000 1.406 37 L HN 0.606 nan 8.230 nan 0.000 0.413 38 Y N 2.864 123.144 120.300 -0.034 0.000 3.001 38 Y HA -0.335 4.215 4.550 -0.000 0.000 0.187 38 Y C 0.498 176.385 175.900 -0.022 0.000 1.462 38 Y CA 0.927 58.998 58.100 -0.048 0.000 0.936 38 Y CB -1.364 37.047 38.460 -0.081 0.000 1.337 38 Y HN 0.843 nan 8.280 nan 0.000 0.428 39 N N 1.166 119.785 118.700 -0.136 0.000 2.758 39 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 39 N C -0.327 175.168 175.510 -0.025 0.000 1.076 39 N CA 0.495 53.467 53.050 -0.130 0.000 0.696 39 N CB -0.798 37.535 38.487 -0.257 0.000 0.979 39 N HN 0.694 nan 8.380 nan 0.000 0.550 40 D N -1.602 118.811 120.400 0.022 0.000 2.955 40 D HA -0.213 4.427 4.640 -0.000 0.000 0.226 40 D C 0.716 177.066 176.300 0.083 0.000 1.178 40 D CA 1.591 55.620 54.000 0.047 0.000 0.808 40 D CB -0.573 40.243 40.800 0.027 0.000 1.099 40 D HN 0.664 nan 8.370 nan 0.000 0.421 41 K N -0.730 119.750 120.400 0.134 0.000 2.361 41 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 41 K C 0.432 177.132 176.600 0.168 0.000 1.039 41 K CA 0.408 56.800 56.287 0.176 0.000 1.001 41 K CB 1.123 33.794 32.500 0.285 0.000 0.795 41 K HN 0.041 nan 8.250 nan 0.000 0.495 42 V N 2.750 122.764 119.914 0.166 0.000 2.656 42 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 42 V C -0.553 175.611 176.094 0.118 0.000 1.051 42 V CA -1.069 61.318 62.300 0.146 0.000 0.893 42 V CB 1.809 33.728 31.823 0.160 0.000 0.999 42 V HN 0.131 nan 8.190 nan 0.000 0.426 43 I N 2.161 122.794 120.570 0.105 0.000 2.530 43 I HA 1.035 5.205 4.170 -0.000 0.000 0.297 43 I C -0.249 175.904 176.117 0.061 0.000 1.011 43 I CA -0.516 60.820 61.300 0.061 0.000 1.107 43 I CB 1.991 40.026 38.000 0.059 0.000 1.285 43 I HN 0.646 nan 8.210 nan 0.000 0.436 44 A N 3.536 126.354 122.820 -0.003 0.000 2.587 44 A HA 0.964 5.284 4.320 -0.000 0.000 0.293 44 A C -0.592 177.028 177.584 0.060 0.000 1.087 44 A CA -0.416 51.637 52.037 0.028 0.000 0.692 44 A CB 1.617 20.622 19.000 0.009 0.000 1.291 44 A HN 1.138 nan 8.150 nan 0.000 0.407 45 G N -0.594 108.343 108.800 0.228 0.000 2.612 45 G HA2 0.808 4.768 3.960 -0.000 0.000 0.298 45 G HA3 0.808 4.768 3.960 -0.000 0.000 0.298 45 G C -1.098 174.081 174.900 0.466 0.000 1.336 45 G CA -0.479 44.777 45.100 0.259 0.000 0.953 45 G HN 1.608 nan 8.290 nan 0.000 0.482 46 F N -0.490 119.655 119.950 0.325 0.000 2.588 46 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 46 F C -0.303 175.570 175.800 0.123 0.000 1.082 46 F CA -1.923 56.196 58.000 0.198 0.000 0.929 46 F CB 2.135 41.215 39.000 0.133 0.000 1.254 46 F HN 0.704 nan 8.300 nan 0.000 0.455 47 A N 2.620 125.524 122.820 0.139 0.000 2.328 47 A HA 0.905 5.225 4.320 -0.000 0.000 0.318 47 A C 0.149 177.850 177.584 0.195 0.000 1.347 47 A CA 0.084 52.157 52.037 0.060 0.000 0.842 47 A CB 0.019 19.043 19.000 0.039 0.000 1.148 47 A HN 2.225 nan 8.150 nan 0.000 0.499 48 G N 0.875 109.836 108.800 0.268 0.000 2.288 48 G HA2 0.467 4.427 3.960 -0.000 0.000 0.227 48 G HA3 0.467 4.427 3.960 -0.000 0.000 0.227 48 G C 0.294 175.358 174.900 0.273 0.000 1.339 48 G CA 0.062 45.302 45.100 0.234 0.000 1.057 48 G HN 1.613 nan 8.290 nan 0.000 0.470 49 G N 0.349 109.228 108.800 0.132 0.000 2.195 49 G HA2 0.432 4.392 3.960 -0.000 0.000 0.264 49 G HA3 0.432 4.392 3.960 -0.000 0.000 0.264 49 G C 1.193 176.082 174.900 -0.018 0.000 1.148 49 G CA 1.111 46.243 45.100 0.054 0.000 1.023 49 G HN 1.335 nan 8.290 nan 0.000 0.429 50 T N 1.681 116.263 114.554 0.046 0.000 3.026 50 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 50 T C 2.118 176.720 174.700 -0.163 0.000 1.149 50 T CA 1.476 63.560 62.100 -0.026 0.000 1.088 50 T CB 0.085 68.997 68.868 0.075 0.000 0.857 50 T HN 0.701 nan 8.240 nan 0.000 0.551 51 A N 0.747 123.492 122.820 -0.125 0.000 2.066 51 A HA 0.224 4.544 4.320 -0.000 0.000 0.198 51 A C 1.792 179.339 177.584 -0.062 0.000 1.405 51 A CA 0.052 52.044 52.037 -0.075 0.000 0.973 51 A CB 0.133 19.099 19.000 -0.057 0.000 1.026 51 A HN 0.227 nan 8.150 nan 0.000 0.474 52 D N 1.245 121.567 120.400 -0.130 0.000 2.123 52 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 52 D C 2.154 178.256 176.300 -0.330 0.000 0.992 52 D CA 1.644 55.533 54.000 -0.185 0.000 0.833 52 D CB -0.341 40.367 40.800 -0.153 0.000 0.954 52 D HN 0.416 nan 8.370 nan 0.000 0.455 53 A N 0.497 123.042 122.820 -0.458 0.000 1.892 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 53 A C 2.136 179.428 177.584 -0.487 0.000 1.188 53 A CA 1.358 52.913 52.037 -0.804 0.000 0.631 53 A CB -1.157 17.067 19.000 -1.294 0.000 0.822 53 A HN 0.246 nan 8.150 nan 0.000 0.447 54 F N 1.505 121.267 119.950 -0.314 0.000 2.063 54 F HA -0.241 4.286 4.527 0.000 0.000 0.298 54 F C 2.556 178.298 175.800 -0.097 0.000 1.109 54 F CA 2.492 60.436 58.000 -0.093 0.000 1.212 54 F CB -0.943 37.999 39.000 -0.096 0.000 0.973 54 F HN 0.242 nan 8.300 nan 0.000 0.480 55 T N 1.505 115.962 114.554 -0.162 0.000 2.708 55 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 55 T C 2.214 176.732 174.700 -0.304 0.000 1.037 55 T CA 1.755 63.701 62.100 -0.256 0.000 1.146 55 T CB -0.572 68.190 68.868 -0.178 0.000 0.865 55 T HN 0.234 nan 8.240 nan 0.000 0.435 56 L N -0.346 120.634 121.223 -0.406 0.000 2.005 56 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 56 L C 2.419 179.152 176.870 -0.229 0.000 1.072 56 L CA 1.343 55.897 54.840 -0.475 0.000 0.744 56 L CB -0.652 40.931 42.059 -0.793 0.000 0.895 56 L HN 0.171 nan 8.230 nan 0.000 0.433 57 F N 0.657 120.528 119.950 -0.133 0.000 2.120 57 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 57 F C 2.607 178.419 175.800 0.020 0.000 1.095 57 F CA 1.705 59.711 58.000 0.009 0.000 1.249 57 F CB -0.754 38.248 39.000 0.003 0.000 0.995 57 F HN 0.139 nan 8.300 nan 0.000 0.480 58 E N 0.661 120.886 120.200 0.041 0.000 2.007 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 58 E C 2.159 178.748 176.600 -0.019 0.000 0.999 58 E CA 1.134 57.495 56.400 -0.064 0.000 0.811 58 E CB -0.871 28.676 29.700 -0.255 0.000 0.762 58 E HN 0.217 nan 8.360 nan 0.000 0.450 59 L N 0.237 121.432 121.223 -0.047 0.000 2.081 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 59 L C 2.231 179.128 176.870 0.046 0.000 1.080 59 L CA 1.948 56.773 54.840 -0.024 0.000 0.754 59 L CB -0.933 41.091 42.059 -0.058 0.000 0.893 59 L HN 0.308 nan 8.230 nan 0.000 0.433 60 F N 0.886 120.803 119.950 -0.055 0.000 2.075 60 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 60 F C 2.500 178.289 175.800 -0.019 0.000 1.113 60 F CA 2.155 60.140 58.000 -0.025 0.000 1.218 60 F CB -0.686 38.341 39.000 0.045 0.000 0.984 60 F HN 0.303 nan 8.300 nan 0.000 0.472 61 E N -0.241 119.902 120.200 -0.096 0.000 2.401 61 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 61 E C 2.090 178.636 176.600 -0.090 0.000 1.023 61 E CA 0.566 56.873 56.400 -0.154 0.000 0.859 61 E CB -0.013 29.699 29.700 0.021 0.000 0.780 61 E HN 0.470 nan 8.360 nan 0.000 0.523 62 R N -0.390 120.063 120.500 -0.078 0.000 2.210 62 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 62 R C 1.955 178.218 176.300 -0.061 0.000 1.010 62 R CA 0.294 56.373 56.100 -0.035 0.000 1.008 62 R CB 0.211 30.499 30.300 -0.020 0.000 0.923 62 R HN -0.062 nan 8.270 nan 0.000 0.469 63 K N 0.988 121.273 120.400 -0.191 0.000 2.067 63 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 63 K C 2.028 178.416 176.600 -0.353 0.000 1.048 63 K CA 0.826 56.883 56.287 -0.384 0.000 0.954 63 K CB -0.175 32.089 32.500 -0.394 0.000 0.737 63 K HN 0.169 nan 8.250 nan 0.000 0.444 64 L N 1.565 122.537 121.223 -0.419 0.000 2.353 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 64 L C 2.245 179.044 176.870 -0.117 0.000 1.133 64 L CA 0.805 55.367 54.840 -0.463 0.000 0.798 64 L CB -0.354 41.137 42.059 -0.946 0.000 0.922 64 L HN 0.183 nan 8.230 nan 0.000 0.445 65 E N 0.184 120.421 120.200 0.062 0.000 1.997 65 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 65 E C 1.122 177.829 176.600 0.178 0.000 1.011 65 E CA 1.333 57.845 56.400 0.188 0.000 0.847 65 E CB -0.150 29.621 29.700 0.119 0.000 0.787 65 E HN 0.178 nan 8.360 nan 0.000 0.472 66 M N 1.068 120.794 119.600 0.209 0.000 3.494 66 M HA 0.092 4.572 4.480 -0.000 0.000 0.213 66 M C -1.254 175.039 176.300 -0.010 0.000 1.255 66 M CA 0.205 55.565 55.300 0.100 0.000 1.360 66 M CB -0.533 32.077 32.600 0.017 0.000 1.138 66 M HN 0.110 nan 8.290 nan 0.000 0.615 67 H N -1.141 117.928 119.070 -0.001 0.000 3.411 67 H HA 0.237 4.793 4.556 -0.000 0.000 0.232 67 H C 0.625 175.951 175.328 -0.003 0.000 1.322 67 H CA 0.431 56.477 56.048 -0.002 0.000 1.077 67 H CB 0.071 29.826 29.762 -0.012 0.000 2.741 67 H HN 0.464 nan 8.280 nan 0.000 0.596 68 Q N 0.784 120.635 119.800 0.086 0.000 1.920 68 Q HA -0.293 4.047 4.340 -0.000 0.000 0.239 68 Q C 1.170 177.206 176.000 0.060 0.000 2.739 68 Q CA 3.444 59.289 55.803 0.070 0.000 0.504 68 Q CB -1.571 27.196 28.738 0.049 0.000 0.891 68 Q HN 0.778 nan 8.270 nan 0.000 0.524 69 G N -1.620 107.183 108.800 0.005 0.000 4.719 69 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 69 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 69 G C -1.060 173.784 174.900 -0.094 0.000 0.663 69 G CA 0.072 45.065 45.100 -0.179 0.000 0.969 69 G HN 0.708 nan 8.290 nan 0.000 0.716 70 H N 2.761 121.781 119.070 -0.082 0.000 3.342 70 H HA 0.189 4.745 4.556 -0.000 0.000 0.237 70 H C 1.790 177.082 175.328 -0.061 0.000 1.044 70 H CA -0.206 55.813 56.048 -0.048 0.000 1.436 70 H CB 0.306 30.066 29.762 -0.004 0.000 1.569 70 H HN 0.107 nan 8.280 nan 0.000 0.507 71 L N 5.126 126.219 121.223 -0.216 0.000 1.976 71 L HA -0.268 4.072 4.340 -0.000 0.000 0.223 71 L C 1.787 178.537 176.870 -0.201 0.000 1.081 71 L CA 2.150 56.894 54.840 -0.161 0.000 0.784 71 L CB -0.961 41.048 42.059 -0.084 0.000 0.896 71 L HN 0.570 nan 8.230 nan 0.000 0.438 72 V N 0.588 120.233 119.914 -0.448 0.000 2.231 72 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 72 V C 2.731 178.705 176.094 -0.199 0.000 1.058 72 V CA 2.555 64.647 62.300 -0.347 0.000 1.022 72 V CB -0.970 30.601 31.823 -0.420 0.000 0.640 72 V HN 0.544 nan 8.190 nan 0.000 0.445 73 K N 0.554 120.825 120.400 -0.215 0.000 2.009 73 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 73 K C 2.250 178.860 176.600 0.017 0.000 1.049 73 K CA 1.763 58.099 56.287 0.081 0.000 0.929 73 K CB -0.488 32.209 32.500 0.329 0.000 0.714 73 K HN 0.400 nan 8.250 nan 0.000 0.440 74 A N 1.075 123.866 122.820 -0.048 0.000 1.917 74 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 74 A C 2.352 179.989 177.584 0.087 0.000 1.182 74 A CA 2.263 54.227 52.037 -0.121 0.000 0.633 74 A CB -0.942 17.918 19.000 -0.233 0.000 0.819 74 A HN 0.568 nan 8.150 nan 0.000 0.448 75 A N -0.733 122.194 122.820 0.178 0.000 1.930 75 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 75 A C 2.204 179.842 177.584 0.090 0.000 1.175 75 A CA 1.657 53.804 52.037 0.183 0.000 0.627 75 A CB -0.851 18.203 19.000 0.090 0.000 0.815 75 A HN 0.456 nan 8.150 nan 0.000 0.443 76 V N 0.433 120.379 119.914 0.052 0.000 2.343 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 76 V C 2.416 178.542 176.094 0.053 0.000 1.051 76 V CA 2.056 64.381 62.300 0.042 0.000 1.036 76 V CB -0.776 31.073 31.823 0.042 0.000 0.654 76 V HN 0.538 nan 8.190 nan 0.000 0.451 77 E N -0.051 120.176 120.200 0.046 0.000 2.107 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 77 E C 2.127 178.764 176.600 0.062 0.000 0.982 77 E CA 0.986 57.410 56.400 0.039 0.000 0.809 77 E CB -0.252 29.431 29.700 -0.027 0.000 0.756 77 E HN 0.489 nan 8.360 nan 0.000 0.459 78 L N 1.501 122.780 121.223 0.093 0.000 1.961 78 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 78 L C 2.318 179.309 176.870 0.201 0.000 1.072 78 L CA 2.434 57.365 54.840 0.151 0.000 0.749 78 L CB -1.046 41.157 42.059 0.241 0.000 0.889 78 L HN 0.021 nan 8.230 nan 0.000 0.432 79 A N -0.704 122.235 122.820 0.199 0.000 2.032 79 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 79 A C 2.451 180.115 177.584 0.133 0.000 1.165 79 A CA 2.137 54.289 52.037 0.191 0.000 0.645 79 A CB -0.752 18.274 19.000 0.043 0.000 0.807 79 A HN 0.600 nan 8.150 nan 0.000 0.453 80 K N -0.639 119.821 120.400 0.100 0.000 2.057 80 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 80 K C 1.091 177.748 176.600 0.095 0.000 1.050 80 K CA 1.610 57.941 56.287 0.073 0.000 0.935 80 K CB -0.114 32.422 32.500 0.059 0.000 0.715 80 K HN 0.390 nan 8.250 nan 0.000 0.439 81 D N -0.649 119.822 120.400 0.118 0.000 2.277 81 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 81 D C 1.451 177.857 176.300 0.176 0.000 0.962 81 D CA 0.382 54.448 54.000 0.110 0.000 0.865 81 D CB -0.014 40.831 40.800 0.076 0.000 0.939 81 D HN 0.370 nan 8.370 nan 0.000 0.510 82 W N 2.430 123.721 121.300 -0.015 0.000 2.409 82 W HA -0.014 4.646 4.660 0.000 0.000 0.299 82 W C 2.061 178.567 176.519 -0.022 0.000 1.203 82 W CA 0.690 58.020 57.345 -0.025 0.000 1.298 82 W CB -0.447 28.990 29.460 -0.037 0.000 1.127 82 W HN -0.123 nan 8.180 nan 0.000 0.528 83 R N -0.104 120.496 120.500 0.167 0.000 2.280 83 R HA -0.062 4.278 4.340 -0.000 0.000 0.207 83 R C 1.545 177.878 176.300 0.055 0.000 1.043 83 R CA 1.725 57.836 56.100 0.017 0.000 1.006 83 R CB 0.031 30.300 30.300 -0.052 0.000 0.885 83 R HN 0.055 nan 8.270 nan 0.000 0.467 84 T N -0.087 114.519 114.554 0.088 0.000 3.523 84 T HA 0.029 4.379 4.350 -0.000 0.000 0.216 84 T C -0.104 174.636 174.700 0.066 0.000 0.922 84 T CA -0.140 61.997 62.100 0.063 0.000 1.558 84 T CB -0.328 68.573 68.868 0.054 0.000 1.424 84 T HN 0.095 nan 8.240 nan 0.000 0.452 85 D N 1.957 122.396 120.400 0.065 0.000 2.730 85 D HA -0.046 4.594 4.640 -0.000 0.000 0.225 85 D C 1.438 177.770 176.300 0.055 0.000 1.107 85 D CA 0.167 54.196 54.000 0.050 0.000 0.837 85 D CB 0.419 41.241 40.800 0.037 0.000 1.171 85 D HN 0.390 nan 8.370 nan 0.000 0.498 86 R N 3.687 124.210 120.500 0.038 0.000 2.094 86 R HA -0.299 4.041 4.340 -0.000 0.000 0.239 86 R C 1.882 178.202 176.300 0.034 0.000 1.137 86 R CA 1.743 57.864 56.100 0.036 0.000 0.943 86 R CB -0.487 29.827 30.300 0.023 0.000 0.850 86 R HN 0.494 nan 8.270 nan 0.000 0.433 87 M N 1.443 121.055 119.600 0.020 0.000 2.539 87 M HA -0.218 4.262 4.480 -0.000 0.000 0.265 87 M C 1.975 178.275 176.300 -0.000 0.000 1.064 87 M CA 1.947 57.249 55.300 0.003 0.000 1.077 87 M CB -0.585 32.009 32.600 -0.010 0.000 1.246 87 M HN 0.257 nan 8.290 nan 0.000 0.470 88 L N -0.062 121.159 121.223 -0.003 0.000 2.012 88 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 88 L C 2.674 179.627 176.870 0.138 0.000 1.073 88 L CA 2.368 57.193 54.840 -0.024 0.000 0.748 88 L CB -1.907 40.145 42.059 -0.012 0.000 0.891 88 L HN 0.596 nan 8.230 nan 0.000 0.431 89 R N 0.352 120.964 120.500 0.186 0.000 2.185 89 R HA -0.220 4.120 4.340 -0.000 0.000 0.247 89 R C 2.378 178.773 176.300 0.159 0.000 1.159 89 R CA 1.379 57.601 56.100 0.202 0.000 0.988 89 R CB -0.056 30.309 30.300 0.108 0.000 0.871 89 R HN 0.231 nan 8.270 nan 0.000 0.458 90 K N 1.499 121.960 120.400 0.102 0.000 2.001 90 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 90 K C 0.524 177.176 176.600 0.087 0.000 1.048 90 K CA 0.988 57.317 56.287 0.070 0.000 0.932 90 K CB -0.565 31.955 32.500 0.033 0.000 0.715 90 K HN 0.221 nan 8.250 nan 0.000 0.437 91 L N 2.137 123.407 121.223 0.078 0.000 2.453 91 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 91 L C -0.447 176.553 176.870 0.216 0.000 1.182 91 L CA -0.106 54.774 54.840 0.067 0.000 0.858 91 L CB 0.099 42.115 42.059 -0.072 0.000 1.120 91 L HN 0.107 nan 8.230 nan 0.000 0.474 92 E N 2.182 122.482 120.200 0.167 0.000 2.199 92 E HA 0.916 5.266 4.350 -0.000 0.000 0.269 92 E C -0.753 175.971 176.600 0.207 0.000 0.899 92 E CA -1.094 55.437 56.400 0.219 0.000 0.772 92 E CB 1.952 31.720 29.700 0.113 0.000 1.155 92 E HN 0.982 nan 8.360 nan 0.000 0.408 93 A N 2.621 125.625 122.820 0.307 0.000 2.571 93 A HA 0.355 4.675 4.320 -0.000 0.000 0.296 93 A C -1.760 176.000 177.584 0.294 0.000 1.005 93 A CA -0.846 51.338 52.037 0.246 0.000 0.682 93 A CB 0.858 19.949 19.000 0.152 0.000 1.292 93 A HN 0.559 nan 8.150 nan 0.000 0.420 94 L N 1.698 123.032 121.223 0.186 0.000 2.264 94 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 94 L C -0.694 176.273 176.870 0.161 0.000 1.044 94 L CA -0.479 54.441 54.840 0.134 0.000 0.807 94 L CB 1.192 43.291 42.059 0.067 0.000 1.192 94 L HN 0.686 nan 8.230 nan 0.000 0.425 95 L N 3.999 125.320 121.223 0.163 0.000 2.287 95 L HA 0.624 4.963 4.340 -0.000 0.000 0.287 95 L C -0.163 176.751 176.870 0.073 0.000 1.022 95 L CA -0.226 54.690 54.840 0.126 0.000 0.814 95 L CB 1.528 43.656 42.059 0.116 0.000 1.217 95 L HN 0.680 nan 8.230 nan 0.000 0.420 96 A N 4.975 127.857 122.820 0.103 0.000 2.363 96 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 96 A C -1.322 176.302 177.584 0.066 0.000 1.237 96 A CA -0.431 51.641 52.037 0.059 0.000 0.773 96 A CB 1.493 20.527 19.000 0.056 0.000 1.153 96 A HN 0.435 nan 8.150 nan 0.000 0.473 97 V N 2.616 122.534 119.914 0.008 0.000 2.540 97 V HA 0.870 4.990 4.120 -0.000 0.000 0.302 97 V C 0.102 176.229 176.094 0.056 0.000 1.035 97 V CA 0.211 62.529 62.300 0.029 0.000 0.873 97 V CB 1.528 33.304 31.823 -0.078 0.000 0.992 97 V HN 1.459 nan 8.190 nan 0.000 0.428 98 A N 4.948 127.818 122.820 0.084 0.000 2.389 98 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 98 A C -0.826 176.816 177.584 0.097 0.000 1.186 98 A CA -0.113 51.972 52.037 0.080 0.000 0.828 98 A CB 1.745 20.793 19.000 0.080 0.000 1.369 98 A HN 1.143 nan 8.150 nan 0.000 0.446 99 D N -1.649 118.799 120.400 0.080 0.000 2.912 99 D HA 0.003 4.643 4.640 -0.000 0.000 0.263 99 D C 0.119 176.421 176.300 0.003 0.000 1.152 99 D CA -0.206 53.836 54.000 0.070 0.000 0.728 99 D CB -0.180 40.647 40.800 0.045 0.000 1.337 99 D HN 0.494 nan 8.370 nan 0.000 0.435 100 E N 0.106 120.285 120.200 -0.035 0.000 2.217 100 E HA -0.287 4.063 4.350 -0.000 0.000 0.219 100 E C 1.311 177.607 176.600 -0.507 0.000 1.070 100 E CA 2.978 59.124 56.400 -0.422 0.000 0.889 100 E CB -0.113 29.415 29.700 -0.286 0.000 0.768 100 E HN 0.608 nan 8.360 nan 0.000 0.465 101 T N 0.119 114.536 114.554 -0.229 0.000 2.542 101 T HA 0.050 4.400 4.350 -0.000 0.000 0.257 101 T C 0.533 175.163 174.700 -0.116 0.000 1.111 101 T CA 1.241 63.248 62.100 -0.155 0.000 1.203 101 T CB -0.040 68.788 68.868 -0.066 0.000 0.866 101 T HN 0.333 nan 8.240 nan 0.000 0.399 102 A N 0.505 123.288 122.820 -0.062 0.000 2.612 102 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 102 A C -0.537 177.045 177.584 -0.004 0.000 1.075 102 A CA -0.779 51.241 52.037 -0.028 0.000 0.680 102 A CB 1.262 20.247 19.000 -0.024 0.000 1.279 102 A HN 0.445 nan 8.150 nan 0.000 0.411 103 S N 0.068 115.776 115.700 0.013 0.000 2.617 103 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 103 S C -0.378 174.226 174.600 0.007 0.000 1.189 103 S CA -0.335 57.878 58.200 0.022 0.000 1.036 103 S CB 1.025 64.247 63.200 0.035 0.000 1.014 103 S HN 2.001 nan 8.310 nan 0.000 0.522 104 L N -1.456 119.768 121.223 0.002 0.000 2.765 104 L HA 0.730 5.070 4.340 -0.000 0.000 0.263 104 L C -1.421 175.438 176.870 -0.019 0.000 1.068 104 L CA -1.077 53.756 54.840 -0.012 0.000 0.903 104 L CB 0.662 42.709 42.059 -0.020 0.000 1.512 104 L HN 0.716 nan 8.230 nan 0.000 0.404 105 I N 1.511 122.066 120.570 -0.025 0.000 2.433 105 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 105 I C -0.745 175.348 176.117 -0.040 0.000 1.001 105 I CA -0.442 60.843 61.300 -0.026 0.000 1.119 105 I CB 1.824 39.810 38.000 -0.024 0.000 1.289 105 I HN 0.465 nan 8.210 nan 0.000 0.438 106 I N 4.772 125.325 120.570 -0.029 0.000 2.530 106 I HA 0.516 4.686 4.170 -0.000 0.000 0.297 106 I C 0.106 176.173 176.117 -0.084 0.000 1.011 106 I CA -0.394 60.886 61.300 -0.033 0.000 1.107 106 I CB 2.332 40.358 38.000 0.043 0.000 1.285 106 I HN 0.605 nan 8.210 nan 0.000 0.436 107 T N 0.206 114.574 114.554 -0.310 0.000 2.887 107 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 107 T C 0.899 174.839 174.700 -1.267 0.000 1.087 107 T CA -0.284 61.475 62.100 -0.568 0.000 1.009 107 T CB 1.586 70.254 68.868 -0.333 0.000 1.203 107 T HN 0.682 nan 8.240 nan 0.000 0.518 108 G N 0.601 108.575 108.800 -1.378 0.000 2.432 108 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 108 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 108 G C 1.028 175.410 174.900 -0.863 0.000 1.135 108 G CA 0.468 44.598 45.100 -1.618 0.000 0.767 108 G HN 0.776 nan 8.290 nan 0.000 0.550 109 N N 0.652 119.039 118.700 -0.523 0.000 2.635 109 N HA 0.197 4.937 4.740 -0.000 0.000 0.191 109 N C 1.462 176.805 175.510 -0.277 0.000 1.155 109 N CA 0.920 53.784 53.050 -0.309 0.000 0.927 109 N CB -0.137 38.222 38.487 -0.213 0.000 0.976 109 N HN 0.398 nan 8.380 nan 0.000 0.448 110 G N 0.095 108.669 108.800 -0.377 0.000 2.272 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 110 G C -0.882 173.922 174.900 -0.160 0.000 1.067 110 G CA -0.204 44.763 45.100 -0.223 0.000 0.902 110 G HN 0.316 nan 8.290 nan 0.000 0.500 111 D N -0.233 120.049 120.400 -0.197 0.000 2.256 111 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 111 D C -0.098 176.138 176.300 -0.105 0.000 1.062 111 D CA -0.222 53.698 54.000 -0.133 0.000 0.832 111 D CB 1.980 42.696 40.800 -0.139 0.000 1.135 111 D HN 0.029 nan 8.370 nan 0.000 0.484 112 V N 4.018 123.892 119.914 -0.065 0.000 2.304 112 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 112 V C 0.182 176.251 176.094 -0.040 0.000 1.018 112 V CA -0.631 61.641 62.300 -0.046 0.000 0.814 112 V CB 1.499 33.307 31.823 -0.026 0.000 1.021 112 V HN 0.256 nan 8.190 nan 0.000 0.440 113 V N 5.389 125.277 119.914 -0.042 0.000 2.628 113 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 113 V C -0.282 175.796 176.094 -0.027 0.000 1.045 113 V CA -0.650 61.629 62.300 -0.034 0.000 0.905 113 V CB 2.116 33.915 31.823 -0.040 0.000 0.997 113 V HN 0.981 nan 8.190 nan 0.000 0.436 114 Q N 4.871 124.658 119.800 -0.020 0.000 2.320 114 Q HA 0.557 4.897 4.340 -0.000 0.000 0.268 114 Q C -2.720 173.273 176.000 -0.012 0.000 1.023 114 Q CA -1.697 54.097 55.803 -0.015 0.000 0.744 114 Q CB 2.031 30.761 28.738 -0.012 0.000 1.246 114 Q HN 0.543 nan 8.270 nan 0.000 0.462 115 P HA -0.131 nan 4.420 nan 0.000 0.269 115 P C 0.245 177.542 177.300 -0.006 0.000 1.211 115 P CA 0.168 63.262 63.100 -0.010 0.000 0.781 115 P CB 0.987 32.681 31.700 -0.009 0.000 0.877 116 E N 2.064 122.261 120.200 -0.006 0.000 2.045 116 E HA -0.260 4.090 4.350 -0.000 0.000 0.212 116 E C 0.244 176.845 176.600 0.002 0.000 1.039 116 E CA 1.604 58.003 56.400 -0.003 0.000 0.860 116 E CB -0.853 28.845 29.700 -0.003 0.000 0.776 116 E HN 0.484 nan 8.360 nan 0.000 0.467 117 N N 1.520 120.223 118.700 0.004 0.000 2.994 117 N HA 0.072 4.812 4.740 -0.000 0.000 0.306 117 N C -1.166 174.352 175.510 0.014 0.000 1.348 117 N CA 0.056 53.111 53.050 0.009 0.000 1.109 117 N CB 0.461 38.954 38.487 0.010 0.000 1.415 117 N HN 0.068 nan 8.380 nan 0.000 0.529 118 D N -0.226 120.181 120.400 0.012 0.000 2.845 118 D HA -0.212 4.428 4.640 -0.000 0.000 0.229 118 D C -0.625 175.685 176.300 0.018 0.000 1.170 118 D CA 0.705 54.715 54.000 0.016 0.000 0.717 118 D CB -0.691 40.125 40.800 0.027 0.000 1.073 118 D HN 0.308 nan 8.370 nan 0.000 0.424 119 L N 0.594 121.824 121.223 0.010 0.000 2.255 119 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 119 L C -0.308 176.563 176.870 0.002 0.000 1.046 119 L CA -0.385 54.460 54.840 0.008 0.000 0.816 119 L CB 0.651 42.712 42.059 0.004 0.000 1.197 119 L HN 0.030 nan 8.230 nan 0.000 0.427 120 I N 5.163 125.735 120.570 0.003 0.000 2.412 120 I HA 0.698 4.868 4.170 -0.000 0.000 0.296 120 I C 0.030 176.145 176.117 -0.005 0.000 0.987 120 I CA -0.637 60.663 61.300 -0.001 0.000 1.180 120 I CB 1.846 39.850 38.000 0.006 0.000 1.340 120 I HN 0.765 nan 8.210 nan 0.000 0.455 121 A N 7.795 130.608 122.820 -0.011 0.000 3.007 121 A HA 0.557 4.877 4.320 -0.000 0.000 0.314 121 A C -0.370 177.202 177.584 -0.019 0.000 1.153 121 A CA -0.473 51.556 52.037 -0.014 0.000 0.780 121 A CB 0.100 19.088 19.000 -0.020 0.000 1.258 121 A HN 0.717 nan 8.150 nan 0.000 0.460 122 I N -0.809 119.755 120.570 -0.010 0.000 3.223 122 I HA 0.923 5.093 4.170 -0.000 0.000 0.317 122 I C 0.679 176.794 176.117 -0.003 0.000 1.050 122 I CA -0.159 61.136 61.300 -0.009 0.000 1.069 122 I CB 1.235 39.237 38.000 0.003 0.000 1.406 122 I HN 1.244 nan 8.210 nan 0.000 0.596 123 G N 1.791 110.592 108.800 0.000 0.000 2.758 123 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 123 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 123 G C 0.425 175.341 174.900 0.026 0.000 1.389 123 G CA 0.035 45.143 45.100 0.014 0.000 0.845 123 G HN 1.523 nan 8.290 nan 0.000 0.572 124 S N -0.648 115.084 115.700 0.053 0.000 2.444 124 S HA -0.030 4.440 4.470 -0.000 0.000 0.244 124 S C 2.250 176.954 174.600 0.174 0.000 1.025 124 S CA 2.182 60.446 58.200 0.106 0.000 0.995 124 S CB -0.250 63.052 63.200 0.170 0.000 0.781 124 S HN 2.276 nan 8.310 nan 0.000 0.496 125 G N -0.119 108.784 108.800 0.172 0.000 3.126 125 G HA2 0.442 4.402 3.960 -0.000 0.000 0.224 125 G HA3 0.442 4.402 3.960 -0.000 0.000 0.224 125 G C 1.185 176.145 174.900 0.101 0.000 1.142 125 G CA 0.250 45.525 45.100 0.291 0.000 0.759 125 G HN 0.609 nan 8.290 nan 0.000 0.550 126 G N 2.235 111.033 108.800 -0.003 0.000 2.649 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 126 G C 0.046 174.878 174.900 -0.113 0.000 1.189 126 G CA 1.448 46.520 45.100 -0.047 0.000 0.777 126 G HN 0.382 nan 8.290 nan 0.000 0.602 127 P HA -0.145 nan 4.420 nan 0.000 0.215 127 P C 1.301 178.443 177.300 -0.264 0.000 1.157 127 P CA 1.402 64.307 63.100 -0.325 0.000 0.874 127 P CB -0.181 31.216 31.700 -0.505 0.000 0.790 128 Y N -0.293 120.012 120.300 0.008 0.000 2.181 128 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 128 Y C 2.599 178.500 175.900 0.003 0.000 1.146 128 Y CA 0.903 59.007 58.100 0.006 0.000 1.164 128 Y CB -1.872 36.593 38.460 0.008 0.000 0.982 128 Y HN -0.101 nan 8.280 nan 0.000 0.515 129 A N 0.180 123.080 122.820 0.133 0.000 1.865 129 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 129 A C 2.283 179.886 177.584 0.032 0.000 1.191 129 A CA 2.093 54.170 52.037 0.067 0.000 0.623 129 A CB -1.065 17.958 19.000 0.038 0.000 0.826 129 A HN 0.553 nan 8.150 nan 0.000 0.444 130 Q N -0.563 119.240 119.800 0.004 0.000 2.045 130 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 130 Q C 2.237 178.240 176.000 0.005 0.000 0.991 130 Q CA 2.118 57.917 55.803 -0.007 0.000 0.851 130 Q CB -0.425 28.295 28.738 -0.031 0.000 0.911 130 Q HN 0.596 nan 8.270 nan 0.000 0.418 131 A N 0.721 123.548 122.820 0.011 0.000 1.892 131 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 131 A C 2.278 179.881 177.584 0.033 0.000 1.188 131 A CA 2.195 54.246 52.037 0.025 0.000 0.631 131 A CB -1.136 17.891 19.000 0.045 0.000 0.822 131 A HN 0.615 nan 8.150 nan 0.000 0.447 132 A N -0.601 122.246 122.820 0.045 0.000 1.929 132 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 132 A C 2.495 180.093 177.584 0.024 0.000 1.176 132 A CA 1.833 53.893 52.037 0.039 0.000 0.628 132 A CB -0.943 18.086 19.000 0.049 0.000 0.816 132 A HN 1.057 nan 8.150 nan 0.000 0.444 133 A N -0.167 122.665 122.820 0.020 0.000 1.877 133 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 133 A C 2.256 179.846 177.584 0.010 0.000 1.186 133 A CA 1.725 53.769 52.037 0.011 0.000 0.620 133 A CB -0.440 18.564 19.000 0.006 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.443 134 R N -0.741 119.765 120.500 0.010 0.000 2.075 134 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 134 R C 2.498 178.804 176.300 0.010 0.000 1.126 134 R CA 1.169 57.274 56.100 0.008 0.000 0.963 134 R CB -0.449 29.855 30.300 0.006 0.000 0.858 134 R HN 0.510 nan 8.270 nan 0.000 0.435 135 A N 0.890 123.718 122.820 0.013 0.000 1.892 135 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 135 A C 1.869 179.460 177.584 0.012 0.000 1.188 135 A CA 1.402 53.447 52.037 0.014 0.000 0.631 135 A CB -0.524 18.487 19.000 0.018 0.000 0.822 135 A HN 0.120 nan 8.150 nan 0.000 0.447 136 L N -1.403 119.828 121.223 0.012 0.000 1.973 136 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 136 L C 2.380 179.255 176.870 0.010 0.000 1.073 136 L CA 1.575 56.422 54.840 0.011 0.000 0.746 136 L CB -1.410 40.655 42.059 0.010 0.000 0.891 136 L HN 0.355 nan 8.230 nan 0.000 0.433 137 L N -0.366 120.863 121.223 0.010 0.000 2.103 137 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 137 L C 2.526 179.402 176.870 0.009 0.000 1.080 137 L CA 1.668 56.514 54.840 0.010 0.000 0.764 137 L CB -0.557 41.508 42.059 0.010 0.000 0.890 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 E N -0.289 119.916 120.200 0.008 0.000 2.028 138 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 138 E C 1.057 177.662 176.600 0.007 0.000 0.988 138 E CA 1.594 57.999 56.400 0.008 0.000 0.799 138 E CB -0.041 29.663 29.700 0.008 0.000 0.755 138 E HN 0.629 nan 8.360 nan 0.000 0.447 139 N N -0.408 118.297 118.700 0.008 0.000 2.458 139 N HA 0.154 4.894 4.740 -0.000 0.000 0.274 139 N C -1.148 174.367 175.510 0.007 0.000 1.242 139 N CA -0.016 53.039 53.050 0.007 0.000 0.904 139 N CB 1.180 39.672 38.487 0.008 0.000 1.206 139 N HN -0.075 nan 8.380 nan 0.000 0.510 140 T N -0.671 113.888 114.554 0.008 0.000 2.840 140 T HA 0.169 4.519 4.350 -0.000 0.000 0.317 140 T C 0.038 174.743 174.700 0.008 0.000 1.401 140 T CA -0.576 61.528 62.100 0.008 0.000 1.028 140 T CB 2.416 71.288 68.868 0.008 0.000 1.317 140 T HN -0.081 nan 8.240 nan 0.000 0.495 141 E N 0.795 120.999 120.200 0.008 0.000 2.474 141 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 141 E C 0.588 177.194 176.600 0.010 0.000 1.039 141 E CA -0.120 56.285 56.400 0.008 0.000 0.881 141 E CB 0.076 29.781 29.700 0.007 0.000 0.970 141 E HN 0.509 nan 8.360 nan 0.000 0.486 142 L N 2.291 123.520 121.223 0.009 0.000 2.554 142 L HA -0.079 4.261 4.340 -0.000 0.000 0.293 142 L C 1.135 178.014 176.870 0.014 0.000 1.252 142 L CA 0.142 54.987 54.840 0.009 0.000 0.862 142 L CB -0.016 42.047 42.059 0.007 0.000 1.113 142 L HN 0.053 nan 8.230 nan 0.000 0.510 143 S N 1.937 117.647 115.700 0.016 0.000 2.589 143 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 143 S C 1.171 175.787 174.600 0.026 0.000 1.342 143 S CA -0.250 57.968 58.200 0.031 0.000 1.005 143 S CB 1.283 64.499 63.200 0.027 0.000 0.909 143 S HN 0.703 nan 8.310 nan 0.000 0.555 144 A N 1.090 123.939 122.820 0.049 0.000 1.978 144 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 144 A C 2.296 179.886 177.584 0.010 0.000 1.170 144 A CA 1.751 53.812 52.037 0.039 0.000 0.636 144 A CB -0.783 18.261 19.000 0.073 0.000 0.810 144 A HN 0.933 nan 8.150 nan 0.000 0.448 145 R N -0.594 119.901 120.500 -0.008 0.000 2.080 145 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 145 R C 1.984 178.261 176.300 -0.037 0.000 1.107 145 R CA 1.333 57.412 56.100 -0.036 0.000 0.980 145 R CB -0.274 29.991 30.300 -0.059 0.000 0.879 145 R HN 0.590 nan 8.270 nan 0.000 0.439 146 E N 0.347 120.533 120.200 -0.024 0.000 2.153 146 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 146 E C 1.863 178.452 176.600 -0.019 0.000 0.988 146 E CA 1.359 57.748 56.400 -0.020 0.000 0.811 146 E CB 0.046 29.740 29.700 -0.009 0.000 0.746 146 E HN 0.401 nan 8.360 nan 0.000 0.466 147 I N 0.097 120.658 120.570 -0.014 0.000 2.235 147 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 147 I C 2.429 178.530 176.117 -0.027 0.000 1.085 147 I CA 0.787 62.081 61.300 -0.011 0.000 1.378 147 I CB -0.255 37.745 38.000 -0.001 0.000 1.076 147 I HN 0.107 nan 8.210 nan 0.000 0.415 148 A N 0.250 123.048 122.820 -0.036 0.000 1.986 148 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 148 A C 2.272 179.788 177.584 -0.114 0.000 1.171 148 A CA 2.233 54.235 52.037 -0.059 0.000 0.640 148 A CB -0.672 18.296 19.000 -0.054 0.000 0.811 148 A HN 0.568 nan 8.150 nan 0.000 0.451 149 E N -0.213 119.914 120.200 -0.121 0.000 2.033 149 E HA -0.160 4.190 4.350 -0.000 0.000 0.189 149 E C 1.937 178.466 176.600 -0.118 0.000 0.979 149 E CA 1.135 57.420 56.400 -0.191 0.000 0.802 149 E CB -0.140 29.488 29.700 -0.120 0.000 0.763 149 E HN 0.594 nan 8.360 nan 0.000 0.449 150 K N 0.323 120.699 120.400 -0.040 0.000 2.147 150 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 150 K C 2.111 178.718 176.600 0.012 0.000 1.049 150 K CA 1.001 57.292 56.287 0.007 0.000 0.936 150 K CB -0.100 32.406 32.500 0.011 0.000 0.722 150 K HN 0.153 nan 8.250 nan 0.000 0.446 151 A N 1.433 124.246 122.820 -0.011 0.000 1.898 151 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 151 A C 2.094 179.680 177.584 0.004 0.000 1.181 151 A CA 1.057 53.096 52.037 0.003 0.000 0.620 151 A CB -0.556 18.441 19.000 -0.006 0.000 0.819 151 A HN 0.237 nan 8.150 nan 0.000 0.442 152 L N -0.746 120.447 121.223 -0.050 0.000 2.056 152 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 152 L C 2.139 179.035 176.870 0.043 0.000 1.078 152 L CA 1.697 56.501 54.840 -0.059 0.000 0.749 152 L CB -0.410 41.486 42.059 -0.272 0.000 0.901 152 L HN 0.411 nan 8.230 nan 0.000 0.433 153 D N 0.077 120.538 120.400 0.102 0.000 2.084 153 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 153 D C 2.235 178.614 176.300 0.132 0.000 0.990 153 D CA 1.636 55.780 54.000 0.241 0.000 0.826 153 D CB -0.050 40.925 40.800 0.291 0.000 0.971 153 D HN 0.355 nan 8.370 nan 0.000 0.453 154 I N 1.459 122.086 120.570 0.096 0.000 2.151 154 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 154 I C 2.608 178.744 176.117 0.032 0.000 1.080 154 I CA 1.227 62.569 61.300 0.069 0.000 1.339 154 I CB -0.243 37.793 38.000 0.060 0.000 1.039 154 I HN -0.061 nan 8.210 nan 0.000 0.409 155 A N 0.913 123.757 122.820 0.041 0.000 1.883 155 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 155 A C 2.467 180.009 177.584 -0.070 0.000 1.186 155 A CA 1.996 54.059 52.037 0.044 0.000 0.624 155 A CB -1.573 17.492 19.000 0.108 0.000 0.822 155 A HN 0.476 nan 8.150 nan 0.000 0.444 156 G N -0.282 108.437 108.800 -0.135 0.000 2.475 156 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 156 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 156 G C 0.972 175.710 174.900 -0.270 0.000 1.125 156 G CA 1.501 46.380 45.100 -0.368 0.000 0.755 156 G HN 0.620 nan 8.290 nan 0.000 0.565 157 D N -0.394 119.967 120.400 -0.065 0.000 2.271 157 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 157 D C 2.102 178.357 176.300 -0.075 0.000 0.967 157 D CA 0.127 54.153 54.000 0.044 0.000 0.867 157 D CB 0.204 41.069 40.800 0.107 0.000 0.960 157 D HN 0.322 nan 8.370 nan 0.000 0.509 158 I N -0.022 120.443 120.570 -0.175 0.000 2.494 158 I HA -0.010 4.160 4.170 -0.000 0.000 0.250 158 I C 0.710 176.595 176.117 -0.386 0.000 1.112 158 I CA 0.204 61.312 61.300 -0.320 0.000 1.438 158 I CB 0.125 37.803 38.000 -0.536 0.000 1.111 158 I HN 0.047 nan 8.210 nan 0.000 0.431 159 C N 1.993 121.073 119.300 -0.366 0.000 2.555 159 C HA 0.225 4.685 4.460 -0.000 0.000 0.385 159 C C 2.189 177.077 174.990 -0.169 0.000 1.296 159 C CA -0.533 58.349 59.018 -0.226 0.000 1.757 159 C CB -1.170 26.556 27.740 -0.024 0.000 2.445 159 C HN 0.396 nan 8.230 nan 0.000 0.571 160 I N 4.134 124.553 120.570 -0.251 0.000 2.567 160 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 160 I C 0.794 176.659 176.117 -0.422 0.000 1.184 160 I CA 1.556 62.636 61.300 -0.366 0.000 1.451 160 I CB -0.118 37.573 38.000 -0.516 0.000 1.089 160 I HN 0.762 nan 8.210 nan 0.000 0.441 161 Y N 0.235 120.537 120.300 0.003 0.000 2.468 161 Y HA 0.113 4.663 4.550 -0.000 0.000 0.268 161 Y C 1.056 176.962 175.900 0.010 0.000 1.177 161 Y CA -0.410 57.698 58.100 0.014 0.000 1.265 161 Y CB -0.170 38.309 38.460 0.031 0.000 1.103 161 Y HN 0.051 nan 8.280 nan 0.000 0.522 162 T N -1.703 112.891 114.554 0.067 0.000 2.912 162 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 162 T C -0.555 174.119 174.700 -0.042 0.000 1.052 162 T CA -0.970 61.152 62.100 0.036 0.000 0.996 162 T CB 2.336 71.229 68.868 0.041 0.000 1.070 162 T HN 0.163 nan 8.240 nan 0.000 0.465 163 N N 0.395 119.080 118.700 -0.026 0.000 2.741 163 N HA 0.381 5.121 4.740 -0.000 0.000 0.310 163 N C -0.295 175.124 175.510 -0.153 0.000 1.295 163 N CA -0.966 52.052 53.050 -0.054 0.000 0.893 163 N CB 0.048 38.568 38.487 0.055 0.000 1.247 163 N HN 0.716 nan 8.380 nan 0.000 0.596 164 H N -1.924 117.128 119.070 -0.030 0.000 2.567 164 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 164 H C -1.000 174.071 175.328 -0.428 0.000 1.050 164 H CA -0.490 55.422 56.048 -0.227 0.000 1.168 164 H CB -0.607 29.056 29.762 -0.166 0.000 1.422 164 H HN 0.403 nan 8.280 nan 0.000 0.562 165 F N 2.798 122.619 119.950 -0.215 0.000 2.421 165 F HA 0.224 4.751 4.527 0.000 0.000 0.358 165 F C -0.233 175.493 175.800 -0.123 0.000 1.115 165 F CA -0.745 57.159 58.000 -0.161 0.000 1.160 165 F CB 0.150 39.123 39.000 -0.044 0.000 1.123 165 F HN 0.181 nan 8.300 nan 0.000 0.508 166 H N 3.194 121.957 119.070 -0.513 0.000 2.567 166 H HA 0.521 5.077 4.556 0.000 0.000 0.345 166 H C -0.577 174.463 175.328 -0.480 0.000 1.169 166 H CA -1.215 54.625 56.048 -0.348 0.000 1.227 166 H CB 1.790 31.439 29.762 -0.189 0.000 1.607 166 H HN 0.475 nan 8.280 nan 0.000 0.534 167 T N 3.039 117.557 114.554 -0.061 0.000 3.078 167 T HA 0.417 4.767 4.350 -0.000 0.000 0.328 167 T C 0.238 174.924 174.700 -0.022 0.000 0.987 167 T CA -0.498 61.574 62.100 -0.047 0.000 1.049 167 T CB 0.188 69.090 68.868 0.056 0.000 1.011 167 T HN 0.314 nan 8.240 nan 0.000 0.463 168 I N 2.271 122.819 120.570 -0.036 0.000 2.493 168 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 168 I C -0.214 175.889 176.117 -0.022 0.000 0.998 168 I CA -1.002 60.276 61.300 -0.038 0.000 1.137 168 I CB 1.793 39.758 38.000 -0.058 0.000 1.310 168 I HN 0.331 nan 8.210 nan 0.000 0.445 169 E N 4.369 124.561 120.200 -0.014 0.000 2.293 169 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 169 E C -1.288 175.312 176.600 -0.001 0.000 0.879 169 E CA -0.616 55.782 56.400 -0.003 0.000 0.756 169 E CB 3.132 32.837 29.700 0.009 0.000 1.208 169 E HN 0.571 nan 8.360 nan 0.000 0.428 170 E N 1.431 121.630 120.200 -0.002 0.000 2.392 170 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 170 E C -1.564 175.054 176.600 0.030 0.000 0.924 170 E CA -0.831 55.568 56.400 -0.001 0.000 0.784 170 E CB 1.674 31.339 29.700 -0.059 0.000 1.292 170 E HN 0.135 nan 8.360 nan 0.000 0.447 171 L N 1.578 122.837 121.223 0.061 0.000 2.476 171 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 171 L C -1.395 175.518 176.870 0.073 0.000 0.965 171 L CA -0.140 54.771 54.840 0.117 0.000 0.845 171 L CB 2.098 44.285 42.059 0.214 0.000 1.259 171 L HN 0.431 nan 8.230 nan 0.000 0.403 172 S N 3.462 119.200 115.700 0.064 0.000 2.509 172 S HA 0.899 5.369 4.470 -0.000 0.000 0.297 172 S C -1.299 173.281 174.600 -0.033 0.000 1.118 172 S CA -0.377 57.828 58.200 0.007 0.000 1.074 172 S CB 1.362 64.631 63.200 0.115 0.000 1.038 172 S HN 0.504 nan 8.310 nan 0.000 0.498 173 Y N 0.000 120.342 120.300 0.071 0.000 2.660 173 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 173 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 173 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758