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 1u5w_1_C DATA FIRST_RESID 2 DATA SEQUENCE LIMHQVVCAT TNPAKIQAIL QAFHEIFGEG SCHIASVAVE SGVPEQPFGS DATA SEQUENCE EETRAGARNR VANARRLLPE ADFWVAIEAG IDGDSTFSWV VIENASQRGE DATA SEQUENCE ARSATLPLPA VILEKVREGE ALGPVMSRYT GIDEIGRKEG AIGVFTAGKL DATA SEQUENCE TRASVYHQAV ILALSPFHNA VYSG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.848 176.870 -0.037 0.000 1.165 2 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 2 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 3 I N 3.563 124.099 120.570 -0.056 0.000 2.692 3 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 3 I C 0.631 176.685 176.117 -0.104 0.000 1.159 3 I CA 0.159 61.414 61.300 -0.075 0.000 1.423 3 I CB 1.108 39.056 38.000 -0.086 0.000 1.380 3 I HN 0.702 nan 8.210 nan 0.000 0.580 4 M N 3.728 123.279 119.600 -0.082 0.000 2.644 4 M HA 0.480 4.960 4.480 -0.000 0.000 0.316 4 M C -0.782 175.468 176.300 -0.083 0.000 1.200 4 M CA -0.913 54.348 55.300 -0.065 0.000 0.944 4 M CB 1.202 33.839 32.600 0.061 0.000 1.691 4 M HN 0.324 nan 8.290 nan 0.000 0.471 5 H N 0.940 120.013 119.070 0.005 0.000 3.070 5 H HA 0.074 4.630 4.556 -0.000 0.000 0.313 5 H C -0.517 174.804 175.328 -0.011 0.000 0.997 5 H CA 0.476 56.521 56.048 -0.006 0.000 1.438 5 H CB 0.210 29.992 29.762 0.033 0.000 1.455 5 H HN 0.566 nan 8.280 nan 0.000 0.575 6 Q N 3.498 123.327 119.800 0.049 0.000 2.349 6 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 6 Q C -0.968 174.974 176.000 -0.096 0.000 0.980 6 Q CA -0.933 54.872 55.803 0.003 0.000 0.924 6 Q CB 0.561 29.287 28.738 -0.020 0.000 1.209 6 Q HN 0.622 nan 8.270 nan 0.000 0.445 7 V N 2.338 122.155 119.914 -0.162 0.000 2.328 7 V HA 0.475 4.594 4.120 -0.000 0.000 0.278 7 V C -0.132 175.801 176.094 -0.269 0.000 1.021 7 V CA -0.860 61.248 62.300 -0.320 0.000 0.838 7 V CB 1.148 32.575 31.823 -0.659 0.000 0.999 7 V HN 0.429 nan 8.190 nan 0.000 0.447 8 V N 4.576 124.351 119.914 -0.231 0.000 2.530 8 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 8 V C 0.376 176.450 176.094 -0.034 0.000 1.048 8 V CA 0.033 62.295 62.300 -0.063 0.000 0.997 8 V CB 1.011 32.915 31.823 0.136 0.000 0.987 8 V HN 1.072 nan 8.190 nan 0.000 0.477 9 C N 4.466 123.749 119.300 -0.028 0.000 2.340 9 C HA 0.619 5.078 4.460 -0.000 0.000 0.323 9 C C 1.018 176.025 174.990 0.028 0.000 1.260 9 C CA -0.916 58.092 59.018 -0.016 0.000 1.464 9 C CB 0.734 28.434 27.740 -0.067 0.000 2.156 9 C HN 0.967 nan 8.230 nan 0.000 0.476 10 A N 3.144 125.998 122.820 0.055 0.000 2.958 10 A HA 0.498 4.818 4.320 -0.000 0.000 0.247 10 A C 0.512 178.120 177.584 0.040 0.000 1.679 10 A CA 0.462 52.532 52.037 0.055 0.000 1.345 10 A CB -0.351 18.690 19.000 0.067 0.000 1.013 10 A HN 0.913 nan 8.150 nan 0.000 0.641 11 T N -1.780 112.791 114.554 0.028 0.000 2.827 11 T HA 0.404 4.754 4.350 -0.000 0.000 0.328 11 T C 0.521 175.230 174.700 0.016 0.000 1.598 11 T CA 0.376 62.492 62.100 0.027 0.000 1.043 11 T CB 1.061 69.951 68.868 0.036 0.000 1.447 11 T HN 0.537 nan 8.240 nan 0.000 0.491 12 T N -0.275 114.290 114.554 0.018 0.000 3.040 12 T HA 0.316 4.666 4.350 -0.000 0.000 0.266 12 T C 0.549 175.256 174.700 0.013 0.000 1.005 12 T CA -0.346 61.759 62.100 0.009 0.000 0.906 12 T CB -0.140 68.734 68.868 0.009 0.000 1.082 12 T HN 0.503 nan 8.240 nan 0.000 0.531 13 N N 3.870 122.585 118.700 0.025 0.000 2.427 13 N HA 0.090 4.830 4.740 -0.000 0.000 0.269 13 N C -1.310 174.216 175.510 0.027 0.000 1.235 13 N CA -1.515 51.555 53.050 0.033 0.000 0.934 13 N CB 1.571 40.095 38.487 0.061 0.000 1.121 13 N HN 0.135 nan 8.380 nan 0.000 0.480 14 P HA -0.147 nan 4.420 nan 0.000 0.218 14 P C 0.825 178.131 177.300 0.011 0.000 1.148 14 P CA 1.035 64.137 63.100 0.003 0.000 0.822 14 P CB 0.244 31.942 31.700 -0.004 0.000 0.784 15 A N 0.801 123.634 122.820 0.020 0.000 1.898 15 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 15 A C 2.279 179.910 177.584 0.078 0.000 1.181 15 A CA 1.610 53.660 52.037 0.022 0.000 0.620 15 A CB -0.961 18.035 19.000 -0.007 0.000 0.819 15 A HN 0.143 nan 8.150 nan 0.000 0.442 16 K N -0.354 120.121 120.400 0.124 0.000 2.097 16 K HA -0.018 4.301 4.320 -0.000 0.000 0.205 16 K C 1.769 178.426 176.600 0.095 0.000 1.050 16 K CA 1.124 57.520 56.287 0.181 0.000 0.938 16 K CB -0.247 32.350 32.500 0.161 0.000 0.718 16 K HN 0.369 nan 8.250 nan 0.000 0.442 17 I N 1.730 122.325 120.570 0.041 0.000 2.179 17 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 17 I C 2.609 178.719 176.117 -0.012 0.000 1.088 17 I CA 1.533 62.827 61.300 -0.009 0.000 1.357 17 I CB -1.087 36.894 38.000 -0.033 0.000 1.051 17 I HN 0.354 nan 8.210 nan 0.000 0.409 18 Q N 0.791 120.594 119.800 0.006 0.000 2.045 18 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 18 Q C 2.340 178.365 176.000 0.042 0.000 0.991 18 Q CA 2.607 58.413 55.803 0.005 0.000 0.851 18 Q CB -0.044 28.697 28.738 0.006 0.000 0.911 18 Q HN 0.508 nan 8.270 nan 0.000 0.418 19 A N 0.987 123.864 122.820 0.094 0.000 1.892 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 19 A C 1.981 179.656 177.584 0.152 0.000 1.188 19 A CA 1.641 53.781 52.037 0.171 0.000 0.631 19 A CB -0.747 18.392 19.000 0.233 0.000 0.822 19 A HN 0.475 nan 8.150 nan 0.000 0.447 20 I N -0.737 119.890 120.570 0.096 0.000 2.099 20 I HA -0.216 3.954 4.170 -0.000 0.000 0.239 20 I C 2.494 178.655 176.117 0.074 0.000 1.066 20 I CA 1.475 62.830 61.300 0.091 0.000 1.324 20 I CB -1.460 36.529 38.000 -0.018 0.000 1.037 20 I HN 0.373 nan 8.210 nan 0.000 0.401 21 L N 0.840 122.021 121.223 -0.071 0.000 2.012 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 21 L C 2.707 179.488 176.870 -0.150 0.000 1.073 21 L CA 1.967 56.676 54.840 -0.219 0.000 0.748 21 L CB -0.944 40.940 42.059 -0.291 0.000 0.891 21 L HN 0.329 nan 8.230 nan 0.000 0.431 22 Q N -0.993 118.811 119.800 0.006 0.000 2.061 22 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 22 Q C 2.126 178.248 176.000 0.204 0.000 0.984 22 Q CA 2.065 57.939 55.803 0.118 0.000 0.846 22 Q CB -0.246 28.565 28.738 0.122 0.000 0.902 22 Q HN 0.636 nan 8.270 nan 0.000 0.421 23 A N 0.057 123.006 122.820 0.214 0.000 1.858 23 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 23 A C 1.827 179.396 177.584 -0.024 0.000 1.190 23 A CA 1.365 53.426 52.037 0.040 0.000 0.617 23 A CB -1.082 17.865 19.000 -0.089 0.000 0.827 23 A HN 0.533 nan 8.150 nan 0.000 0.443 24 F N -0.588 119.307 119.950 -0.093 0.000 2.269 24 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 24 F C 2.321 178.188 175.800 0.111 0.000 1.082 24 F CA 1.849 59.816 58.000 -0.054 0.000 1.360 24 F CB -0.249 38.668 39.000 -0.138 0.000 1.041 24 F HN 0.410 nan 8.300 nan 0.000 0.512 25 H N -1.288 117.874 119.070 0.154 0.000 2.502 25 H HA -0.042 4.514 4.556 -0.000 0.000 0.283 25 H C 1.773 177.116 175.328 0.025 0.000 1.015 25 H CA 0.650 56.759 56.048 0.103 0.000 1.298 25 H CB 0.252 30.066 29.762 0.085 0.000 1.411 25 H HN 0.370 nan 8.280 nan 0.000 0.556 26 E N 0.294 120.546 120.200 0.087 0.000 2.140 26 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 26 E C 1.814 178.305 176.600 -0.182 0.000 0.973 26 E CA 0.280 56.667 56.400 -0.022 0.000 0.829 26 E CB 0.451 30.152 29.700 0.001 0.000 0.781 26 E HN 0.366 nan 8.360 nan 0.000 0.466 27 I N 0.458 120.800 120.570 -0.380 0.000 2.353 27 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 27 I C 1.009 176.613 176.117 -0.855 0.000 1.119 27 I CA 1.179 62.005 61.300 -0.790 0.000 1.417 27 I CB -0.564 36.681 38.000 -1.257 0.000 1.078 27 I HN -0.087 nan 8.210 nan 0.000 0.421 28 F N -0.133 119.725 119.950 -0.153 0.000 2.572 28 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 28 F C 1.323 177.116 175.800 -0.012 0.000 1.064 28 F CA -1.035 56.922 58.000 -0.072 0.000 1.008 28 F CB 0.148 39.080 39.000 -0.113 0.000 1.303 28 F HN -0.137 nan 8.300 nan 0.000 0.492 29 G N 0.057 108.984 108.800 0.211 0.000 2.690 29 G HA2 0.240 4.199 3.960 -0.000 0.000 0.239 29 G HA3 0.240 4.199 3.960 -0.000 0.000 0.239 29 G C -0.790 174.082 174.900 -0.046 0.000 1.233 29 G CA -0.494 44.651 45.100 0.076 0.000 0.847 29 G HN 0.541 nan 8.290 nan 0.000 0.588 30 E N -0.391 119.723 120.200 -0.144 0.000 2.392 30 E HA 0.413 4.763 4.350 -0.000 0.000 0.264 30 E C 1.178 177.501 176.600 -0.462 0.000 1.024 30 E CA 1.086 57.257 56.400 -0.382 0.000 0.903 30 E CB 0.747 30.335 29.700 -0.186 0.000 0.963 30 E HN 1.039 nan 8.360 nan 0.000 0.432 31 G N 2.257 110.499 108.800 -0.930 0.000 2.225 31 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 31 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 31 G C 0.753 175.632 174.900 -0.035 0.000 1.024 31 G CA 0.899 45.824 45.100 -0.292 0.000 0.784 31 G HN 0.610 nan 8.290 nan 0.000 0.507 32 S N -2.480 113.227 115.700 0.013 0.000 2.540 32 S HA 0.478 4.948 4.470 -0.000 0.000 0.218 32 S C 0.747 175.549 174.600 0.337 0.000 0.977 32 S CA 0.413 58.731 58.200 0.196 0.000 0.918 32 S CB 0.440 63.787 63.200 0.245 0.000 0.806 32 S HN 0.721 nan 8.310 nan 0.000 0.496 33 C N 2.213 121.755 119.300 0.404 0.000 2.634 33 C HA 0.613 5.073 4.460 -0.000 0.000 0.313 33 C C -0.561 174.541 174.990 0.186 0.000 1.198 33 C CA -0.844 58.331 59.018 0.261 0.000 1.605 33 C CB 1.251 29.065 27.740 0.123 0.000 2.196 33 C HN 0.641 nan 8.230 nan 0.000 0.486 34 H N 2.624 121.699 119.070 0.008 0.000 2.539 34 H HA 0.522 5.078 4.556 -0.000 0.000 0.332 34 H C -1.021 174.251 175.328 -0.093 0.000 1.031 34 H CA -0.349 55.684 56.048 -0.027 0.000 1.206 34 H CB 0.991 30.745 29.762 -0.013 0.000 1.446 34 H HN 0.650 nan 8.280 nan 0.000 0.496 35 I N 3.828 124.020 120.570 -0.631 0.000 2.474 35 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 35 I C 0.055 175.909 176.117 -0.438 0.000 1.048 35 I CA -0.182 60.840 61.300 -0.463 0.000 1.383 35 I CB 1.166 38.958 38.000 -0.345 0.000 1.412 35 I HN 0.616 nan 8.210 nan 0.000 0.531 36 A N 5.321 128.011 122.820 -0.217 0.000 2.410 36 A HA 0.571 4.890 4.320 -0.000 0.000 0.289 36 A C -0.388 177.166 177.584 -0.051 0.000 1.200 36 A CA -0.433 51.549 52.037 -0.091 0.000 0.751 36 A CB 0.939 19.938 19.000 -0.002 0.000 1.161 36 A HN 0.617 nan 8.150 nan 0.000 0.459 37 S N 0.241 115.918 115.700 -0.039 0.000 2.592 37 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 37 S C -0.217 174.392 174.600 0.016 0.000 1.326 37 S CA -0.384 57.808 58.200 -0.013 0.000 1.024 37 S CB 1.515 64.706 63.200 -0.015 0.000 0.921 37 S HN 1.434 nan 8.310 nan 0.000 0.527 38 V N 1.233 121.163 119.914 0.027 0.000 2.852 38 V HA 0.640 4.760 4.120 -0.000 0.000 0.300 38 V C -1.031 175.083 176.094 0.033 0.000 1.205 38 V CA -0.698 61.624 62.300 0.037 0.000 0.940 38 V CB 1.591 33.448 31.823 0.057 0.000 1.047 38 V HN 1.046 nan 8.190 nan 0.000 0.429 39 A N 6.298 129.134 122.820 0.026 0.000 2.309 39 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 39 A C -0.266 177.331 177.584 0.021 0.000 1.206 39 A CA 0.267 52.318 52.037 0.023 0.000 0.850 39 A CB 0.643 19.654 19.000 0.018 0.000 1.118 39 A HN 1.938 nan 8.150 nan 0.000 0.523 40 V N -0.203 119.724 119.914 0.022 0.000 3.160 40 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 40 V C -0.473 175.630 176.094 0.016 0.000 1.181 40 V CA -1.205 61.105 62.300 0.017 0.000 1.047 40 V CB 1.608 33.441 31.823 0.017 0.000 1.068 40 V HN 0.723 nan 8.190 nan 0.000 0.441 41 E N 1.228 121.434 120.200 0.010 0.000 2.373 41 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 41 E C 0.942 177.549 176.600 0.012 0.000 1.073 41 E CA 0.536 56.942 56.400 0.010 0.000 0.894 41 E CB 1.666 31.369 29.700 0.005 0.000 1.008 41 E HN 0.974 nan 8.360 nan 0.000 0.420 42 S N 0.404 116.113 115.700 0.015 0.000 2.503 42 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 42 S C 1.389 175.996 174.600 0.012 0.000 1.003 42 S CA 0.329 58.540 58.200 0.018 0.000 0.910 42 S CB 0.066 63.281 63.200 0.025 0.000 0.790 42 S HN 0.747 nan 8.310 nan 0.000 0.514 43 G N 0.618 109.423 108.800 0.009 0.000 2.258 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.274 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.274 43 G C -0.076 174.829 174.900 0.009 0.000 1.021 43 G CA 0.506 45.610 45.100 0.006 0.000 0.798 43 G HN 0.858 nan 8.290 nan 0.000 0.507 44 V N 0.518 120.442 119.914 0.016 0.000 3.087 44 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 44 V C -1.831 174.280 176.094 0.028 0.000 1.187 44 V CA -1.348 60.967 62.300 0.024 0.000 0.999 44 V CB 2.511 34.351 31.823 0.028 0.000 1.049 44 V HN 0.178 nan 8.190 nan 0.000 0.431 45 P HA 0.029 nan 4.420 nan 0.000 0.267 45 P C 0.676 177.994 177.300 0.029 0.000 1.201 45 P CA 0.267 63.386 63.100 0.033 0.000 0.775 45 P CB 0.795 32.521 31.700 0.043 0.000 0.854 46 E N 0.764 120.976 120.200 0.019 0.000 2.086 46 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 46 E C 0.577 177.185 176.600 0.013 0.000 1.012 46 E CA 1.298 57.706 56.400 0.014 0.000 0.812 46 E CB 0.103 29.807 29.700 0.007 0.000 0.743 46 E HN 0.352 nan 8.360 nan 0.000 0.453 47 Q N 1.244 121.049 119.800 0.008 0.000 2.506 47 Q HA 0.227 4.567 4.340 -0.000 0.000 0.242 47 Q C -2.511 173.510 176.000 0.035 0.000 1.060 47 Q CA -2.828 52.975 55.803 -0.000 0.000 0.826 47 Q CB 1.484 30.198 28.738 -0.041 0.000 1.169 47 Q HN -0.001 nan 8.270 nan 0.000 0.521 48 P HA 0.030 nan 4.420 nan 0.000 0.267 48 P C -1.088 176.334 177.300 0.204 0.000 1.205 48 P CA 0.205 63.375 63.100 0.116 0.000 0.765 48 P CB 0.337 32.096 31.700 0.100 0.000 0.828 49 F N 2.652 122.625 119.950 0.039 0.000 2.444 49 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 49 F C 0.509 176.369 175.800 0.101 0.000 1.121 49 F CA 0.038 58.071 58.000 0.054 0.000 0.997 49 F CB 1.530 40.554 39.000 0.039 0.000 1.130 49 F HN 0.720 nan 8.300 nan 0.000 0.454 50 G N 3.104 112.015 108.800 0.186 0.000 2.719 50 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 50 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 50 G C 0.158 175.246 174.900 0.313 0.000 1.201 50 G CA -0.245 44.899 45.100 0.074 0.000 0.768 50 G HN 0.902 nan 8.290 nan 0.000 0.629 51 S N 0.152 116.052 115.700 0.334 0.000 2.351 51 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 51 S C 2.322 177.084 174.600 0.271 0.000 1.035 51 S CA 2.165 60.625 58.200 0.433 0.000 1.031 51 S CB -0.272 63.071 63.200 0.238 0.000 0.928 51 S HN 0.842 nan 8.310 nan 0.000 0.433 52 E N 1.144 121.390 120.200 0.077 0.000 2.153 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 52 E C 1.953 178.509 176.600 -0.072 0.000 0.988 52 E CA 1.169 57.521 56.400 -0.081 0.000 0.811 52 E CB -0.681 28.973 29.700 -0.075 0.000 0.746 52 E HN 0.833 nan 8.360 nan 0.000 0.466 53 E N 1.089 121.300 120.200 0.017 0.000 2.107 53 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 53 E C 1.638 178.266 176.600 0.048 0.000 0.982 53 E CA 1.480 57.897 56.400 0.028 0.000 0.809 53 E CB 0.057 29.796 29.700 0.066 0.000 0.756 53 E HN 0.170 nan 8.360 nan 0.000 0.459 54 T N 1.077 115.711 114.554 0.133 0.000 2.674 54 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 54 T C 1.859 176.608 174.700 0.081 0.000 1.039 54 T CA 1.402 63.619 62.100 0.195 0.000 1.150 54 T CB -0.304 68.837 68.868 0.455 0.000 0.864 54 T HN 0.176 nan 8.240 nan 0.000 0.427 55 R N 1.177 121.574 120.500 -0.171 0.000 2.105 55 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 55 R C 2.519 178.664 176.300 -0.258 0.000 1.135 55 R CA 1.544 57.322 56.100 -0.536 0.000 0.967 55 R CB -0.518 28.964 30.300 -1.364 0.000 0.861 55 R HN 0.392 nan 8.270 nan 0.000 0.442 56 A N 0.386 123.103 122.820 -0.171 0.000 1.902 56 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 56 A C 2.373 179.930 177.584 -0.045 0.000 1.181 56 A CA 1.668 53.645 52.037 -0.100 0.000 0.623 56 A CB -1.152 17.807 19.000 -0.068 0.000 0.818 56 A HN 0.569 nan 8.150 nan 0.000 0.443 57 G N -0.305 108.487 108.800 -0.014 0.000 2.459 57 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.217 57 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.217 57 G C 1.804 176.715 174.900 0.020 0.000 1.183 57 G CA 1.707 46.815 45.100 0.014 0.000 0.776 57 G HN 0.848 nan 8.290 nan 0.000 0.552 58 A N 0.714 123.552 122.820 0.030 0.000 1.917 58 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 58 A C 2.463 180.069 177.584 0.037 0.000 1.182 58 A CA 1.918 53.987 52.037 0.053 0.000 0.633 58 A CB -0.437 18.621 19.000 0.096 0.000 0.819 58 A HN 0.396 nan 8.150 nan 0.000 0.448 59 R N -0.568 119.931 120.500 -0.002 0.000 2.075 59 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 59 R C 1.918 178.220 176.300 0.003 0.000 1.126 59 R CA 1.404 57.503 56.100 -0.002 0.000 0.963 59 R CB -0.376 29.898 30.300 -0.043 0.000 0.858 59 R HN 0.525 nan 8.270 nan 0.000 0.435 60 N N 0.725 119.422 118.700 -0.006 0.000 2.166 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 60 N C 1.679 177.190 175.510 0.002 0.000 1.019 60 N CA 1.221 54.267 53.050 -0.006 0.000 0.856 60 N CB -0.207 38.277 38.487 -0.006 0.000 0.993 60 N HN 0.235 nan 8.380 nan 0.000 0.426 61 R N 0.330 120.841 120.500 0.019 0.000 2.073 61 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 61 R C 2.129 178.452 176.300 0.037 0.000 1.134 61 R CA 0.902 57.020 56.100 0.030 0.000 0.952 61 R CB -0.545 29.782 30.300 0.045 0.000 0.850 61 R HN 0.043 nan 8.270 nan 0.000 0.433 62 V N 1.169 121.117 119.914 0.057 0.000 2.343 62 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 62 V C 2.468 178.558 176.094 -0.007 0.000 1.051 62 V CA 1.998 64.349 62.300 0.086 0.000 1.036 62 V CB -0.711 31.192 31.823 0.133 0.000 0.654 62 V HN 0.421 nan 8.190 nan 0.000 0.451 63 A N 0.097 122.899 122.820 -0.031 0.000 1.902 63 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 63 A C 2.061 179.573 177.584 -0.119 0.000 1.181 63 A CA 2.270 54.254 52.037 -0.089 0.000 0.623 63 A CB -0.802 18.163 19.000 -0.058 0.000 0.818 63 A HN 0.694 nan 8.150 nan 0.000 0.443 64 N N -0.108 118.551 118.700 -0.069 0.000 2.142 64 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 64 N C 2.026 177.492 175.510 -0.074 0.000 1.023 64 N CA 0.921 53.934 53.050 -0.062 0.000 0.852 64 N CB -0.233 38.239 38.487 -0.026 0.000 0.998 64 N HN 0.491 nan 8.380 nan 0.000 0.424 65 A N 1.743 124.536 122.820 -0.046 0.000 1.877 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 65 A C 2.098 179.584 177.584 -0.163 0.000 1.186 65 A CA 1.283 53.320 52.037 0.000 0.000 0.620 65 A CB -0.635 18.445 19.000 0.135 0.000 0.822 65 A HN 0.214 nan 8.150 nan 0.000 0.443 66 R N -0.470 119.716 120.500 -0.523 0.000 2.103 66 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 66 R C 2.436 178.341 176.300 -0.658 0.000 1.142 66 R CA 1.931 57.262 56.100 -1.282 0.000 0.960 66 R CB -0.281 29.242 30.300 -1.296 0.000 0.858 66 R HN 0.562 nan 8.270 nan 0.000 0.439 67 R N 0.219 120.502 120.500 -0.361 0.000 2.115 67 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 67 R C 2.069 178.298 176.300 -0.119 0.000 1.100 67 R CA 1.138 57.112 56.100 -0.210 0.000 0.980 67 R CB -0.083 30.130 30.300 -0.145 0.000 0.875 67 R HN 0.299 nan 8.270 nan 0.000 0.445 68 L N 0.240 121.411 121.223 -0.086 0.000 2.240 68 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 68 L C 0.748 177.633 176.870 0.025 0.000 1.106 68 L CA 0.643 55.471 54.840 -0.020 0.000 0.793 68 L CB 0.217 42.276 42.059 0.000 0.000 0.927 68 L HN 0.176 nan 8.230 nan 0.000 0.446 69 L N 0.892 122.151 121.223 0.060 0.000 2.678 69 L HA 0.222 4.562 4.340 -0.000 0.000 0.250 69 L C -1.608 175.445 176.870 0.305 0.000 1.455 69 L CA -0.845 54.104 54.840 0.182 0.000 0.823 69 L CB 1.056 43.269 42.059 0.258 0.000 1.107 69 L HN -0.146 nan 8.230 nan 0.000 0.514 70 P HA -0.144 nan 4.420 nan 0.000 0.228 70 P C 0.634 178.129 177.300 0.325 0.000 1.151 70 P CA 1.056 64.255 63.100 0.165 0.000 0.770 70 P CB 0.480 32.193 31.700 0.021 0.000 0.786 71 E N -0.405 119.945 120.200 0.250 0.000 2.489 71 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 71 E C 1.147 177.819 176.600 0.120 0.000 1.057 71 E CA -0.111 56.386 56.400 0.161 0.000 0.866 71 E CB -0.113 29.640 29.700 0.088 0.000 0.916 71 E HN 0.234 nan 8.360 nan 0.000 0.500 72 A N 1.139 124.067 122.820 0.181 0.000 2.287 72 A HA 0.152 4.472 4.320 -0.000 0.000 0.273 72 A C 0.776 178.047 177.584 -0.521 0.000 1.091 72 A CA -0.327 51.614 52.037 -0.159 0.000 0.817 72 A CB 0.567 19.410 19.000 -0.262 0.000 1.069 72 A HN -0.110 nan 8.150 nan 0.000 0.492 73 D N -0.758 119.291 120.400 -0.585 0.000 2.216 73 D HA 0.141 4.781 4.640 -0.000 0.000 0.208 73 D C -0.517 175.052 176.300 -1.218 0.000 0.960 73 D CA 1.434 54.995 54.000 -0.732 0.000 0.861 73 D CB 0.116 40.654 40.800 -0.436 0.000 0.985 73 D HN 0.444 nan 8.370 nan 0.000 0.493 74 F N -0.758 118.652 119.950 -0.901 0.000 2.588 74 F HA 0.384 4.911 4.527 -0.000 0.000 0.310 74 F C -0.614 174.628 175.800 -0.931 0.000 1.082 74 F CA -1.152 56.390 58.000 -0.764 0.000 0.929 74 F CB 1.878 40.639 39.000 -0.399 0.000 1.254 74 F HN -0.194 nan 8.300 nan 0.000 0.455 75 W N 3.347 124.745 121.300 0.163 0.000 2.619 75 W HA 0.655 5.315 4.660 -0.000 0.000 0.327 75 W C -1.182 175.392 176.519 0.092 0.000 1.027 75 W CA -1.106 56.288 57.345 0.082 0.000 1.233 75 W CB 1.670 31.171 29.460 0.068 0.000 1.370 75 W HN 0.408 nan 8.180 nan 0.000 0.453 76 V N 0.340 120.365 119.914 0.184 0.000 3.040 76 V HA 1.007 5.127 4.120 -0.000 0.000 0.312 76 V C -0.839 175.324 176.094 0.114 0.000 1.115 76 V CA -1.039 61.346 62.300 0.142 0.000 0.998 76 V CB 1.572 33.435 31.823 0.066 0.000 1.042 76 V HN 0.637 nan 8.190 nan 0.000 0.433 77 A N 3.920 126.807 122.820 0.112 0.000 2.574 77 A HA 0.902 5.222 4.320 -0.000 0.000 0.297 77 A C -1.464 176.164 177.584 0.074 0.000 1.062 77 A CA -0.556 51.533 52.037 0.086 0.000 0.686 77 A CB 1.899 20.954 19.000 0.091 0.000 1.285 77 A HN 1.000 nan 8.150 nan 0.000 0.403 78 I N 1.720 122.314 120.570 0.040 0.000 2.476 78 I HA 0.388 4.558 4.170 -0.000 0.000 0.281 78 I C -0.485 175.631 176.117 -0.001 0.000 1.040 78 I CA -0.155 61.133 61.300 -0.020 0.000 1.094 78 I CB 1.356 39.289 38.000 -0.113 0.000 1.219 78 I HN 0.864 nan 8.210 nan 0.000 0.450 79 E N 4.654 124.882 120.200 0.048 0.000 2.166 79 E HA 0.726 5.076 4.350 -0.000 0.000 0.275 79 E C -0.613 176.033 176.600 0.076 0.000 0.941 79 E CA -0.439 56.005 56.400 0.074 0.000 0.784 79 E CB 1.834 31.598 29.700 0.107 0.000 1.115 79 E HN 0.691 nan 8.360 nan 0.000 0.399 80 A N 2.918 125.771 122.820 0.054 0.000 2.304 80 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 80 A C 0.187 177.752 177.584 -0.031 0.000 1.132 80 A CA 0.229 52.283 52.037 0.028 0.000 0.819 80 A CB 1.124 20.171 19.000 0.078 0.000 1.094 80 A HN 0.677 nan 8.150 nan 0.000 0.492 81 G N -0.432 108.241 108.800 -0.212 0.000 2.645 81 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 81 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 81 G C -0.930 173.681 174.900 -0.482 0.000 1.415 81 G CA -0.236 44.724 45.100 -0.233 0.000 0.785 81 G HN 1.323 nan 8.290 nan 0.000 0.483 82 I N -1.939 118.509 120.570 -0.203 0.000 2.846 82 I HA 0.758 4.928 4.170 -0.000 0.000 0.307 82 I C -1.309 174.947 176.117 0.231 0.000 1.053 82 I CA -0.992 60.241 61.300 -0.112 0.000 1.050 82 I CB 2.489 40.470 38.000 -0.032 0.000 1.239 82 I HN 0.269 nan 8.210 nan 0.000 0.439 83 D N 2.120 122.709 120.400 0.314 0.000 2.442 83 D HA 0.434 5.074 4.640 -0.000 0.000 0.254 83 D C 0.909 177.482 176.300 0.455 0.000 1.069 83 D CA -0.452 53.816 54.000 0.448 0.000 1.017 83 D CB 2.149 43.222 40.800 0.454 0.000 1.172 83 D HN 0.804 nan 8.370 nan 0.000 0.561 84 G N -0.283 108.742 108.800 0.375 0.000 3.061 84 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 84 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 84 G C 0.635 175.646 174.900 0.184 0.000 1.175 84 G CA 0.226 45.529 45.100 0.337 0.000 0.812 84 G HN 0.369 nan 8.290 nan 0.000 0.523 85 D N -1.336 119.167 120.400 0.172 0.000 2.186 85 D HA 0.079 4.719 4.640 -0.000 0.000 0.316 85 D C 1.079 177.436 176.300 0.096 0.000 1.071 85 D CA 0.914 54.978 54.000 0.106 0.000 0.869 85 D CB 0.737 41.591 40.800 0.091 0.000 1.623 85 D HN 0.312 nan 8.370 nan 0.000 0.531 86 S N -1.860 113.932 115.700 0.153 0.000 2.757 86 S HA 0.624 5.094 4.470 -0.000 0.000 0.285 86 S C -0.655 174.021 174.600 0.128 0.000 1.196 86 S CA -0.638 57.645 58.200 0.138 0.000 0.856 86 S CB 2.178 65.481 63.200 0.173 0.000 1.212 86 S HN -0.076 nan 8.310 nan 0.000 0.516 87 T N 0.301 114.911 114.554 0.093 0.000 2.916 87 T HA 0.871 5.221 4.350 -0.000 0.000 0.292 87 T C -1.635 173.071 174.700 0.010 0.000 1.055 87 T CA -0.585 61.448 62.100 -0.111 0.000 1.009 87 T CB 0.691 69.525 68.868 -0.057 0.000 1.118 87 T HN 1.185 nan 8.240 nan 0.000 0.497 88 F N -0.594 119.429 119.950 0.121 0.000 3.332 88 F HA 0.769 5.296 4.527 -0.000 0.000 0.327 88 F C -0.883 174.978 175.800 0.102 0.000 1.128 88 F CA -0.946 57.118 58.000 0.106 0.000 0.854 88 F CB 0.526 39.536 39.000 0.017 0.000 1.500 88 F HN 0.661 nan 8.300 nan 0.000 0.485 89 S N -1.574 114.329 115.700 0.338 0.000 2.638 89 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 89 S C -2.299 172.350 174.600 0.082 0.000 1.157 89 S CA -0.712 57.561 58.200 0.121 0.000 0.826 89 S CB 1.883 64.886 63.200 -0.329 0.000 1.139 89 S HN 0.819 nan 8.310 nan 0.000 0.474 90 W N 0.553 121.880 121.300 0.045 0.000 2.736 90 W HA 0.656 5.316 4.660 -0.000 0.000 0.335 90 W C -0.717 175.780 176.519 -0.036 0.000 1.059 90 W CA -0.687 56.677 57.345 0.032 0.000 1.226 90 W CB 2.101 31.606 29.460 0.076 0.000 1.416 90 W HN 0.689 nan 8.180 nan 0.000 0.505 91 V N 5.602 125.679 119.914 0.271 0.000 2.448 91 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 91 V C -1.499 174.747 176.094 0.253 0.000 1.025 91 V CA -0.662 61.740 62.300 0.170 0.000 0.859 91 V CB 1.414 33.276 31.823 0.065 0.000 0.988 91 V HN 0.283 nan 8.190 nan 0.000 0.431 92 V N 7.969 128.006 119.914 0.205 0.000 2.487 92 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 92 V C -0.496 175.733 176.094 0.225 0.000 1.028 92 V CA -0.557 61.869 62.300 0.209 0.000 0.860 92 V CB 1.654 33.571 31.823 0.157 0.000 0.991 92 V HN 0.735 nan 8.190 nan 0.000 0.427 93 I N 3.729 124.471 120.570 0.286 0.000 2.530 93 I HA 0.655 4.825 4.170 -0.000 0.000 0.297 93 I C -0.108 176.300 176.117 0.485 0.000 1.011 93 I CA -0.610 60.890 61.300 0.334 0.000 1.107 93 I CB 1.957 40.127 38.000 0.283 0.000 1.285 93 I HN 0.667 nan 8.210 nan 0.000 0.436 94 E N 3.827 124.315 120.200 0.480 0.000 2.331 94 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 94 E C -1.086 175.848 176.600 0.557 0.000 0.895 94 E CA -0.611 56.142 56.400 0.589 0.000 0.753 94 E CB 3.468 33.462 29.700 0.489 0.000 1.216 94 E HN 0.844 nan 8.360 nan 0.000 0.434 95 N N 0.009 119.040 118.700 0.553 0.000 3.439 95 N HA 0.542 5.282 4.740 -0.000 0.000 0.343 95 N C 0.764 176.482 175.510 0.348 0.000 1.597 95 N CA -0.349 52.820 53.050 0.197 0.000 0.733 95 N CB 0.838 39.271 38.487 -0.089 0.000 1.973 95 N HN 0.309 nan 8.380 nan 0.000 0.646 96 A N -0.034 122.889 122.820 0.172 0.000 1.917 96 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 96 A C 1.755 179.444 177.584 0.175 0.000 1.182 96 A CA 2.569 54.727 52.037 0.201 0.000 0.633 96 A CB -1.091 17.965 19.000 0.094 0.000 0.819 96 A HN 0.769 nan 8.150 nan 0.000 0.448 97 S N -2.770 113.028 115.700 0.163 0.000 2.780 97 S HA 0.428 4.898 4.470 -0.000 0.000 0.248 97 S C 0.162 174.826 174.600 0.107 0.000 1.036 97 S CA -0.540 57.732 58.200 0.121 0.000 1.061 97 S CB 0.207 63.457 63.200 0.084 0.000 1.037 97 S HN 0.598 nan 8.310 nan 0.000 0.584 98 Q N 0.790 120.687 119.800 0.162 0.000 2.565 98 Q HA 0.627 4.967 4.340 -0.000 0.000 0.294 98 Q C -1.497 174.596 176.000 0.154 0.000 1.005 98 Q CA -1.099 54.721 55.803 0.028 0.000 0.771 98 Q CB 2.160 30.735 28.738 -0.273 0.000 1.486 98 Q HN 0.521 nan 8.270 nan 0.000 0.422 99 R N -1.392 119.113 120.500 0.010 0.000 2.584 99 R HA 0.808 5.147 4.340 -0.000 0.000 0.276 99 R C -1.013 175.321 176.300 0.056 0.000 1.046 99 R CA -0.915 55.312 56.100 0.212 0.000 0.906 99 R CB 1.536 31.948 30.300 0.186 0.000 1.215 99 R HN 0.612 nan 8.270 nan 0.000 0.449 100 G N 1.554 110.520 108.800 0.278 0.000 2.513 100 G HA2 0.557 4.517 3.960 -0.000 0.000 0.317 100 G HA3 0.557 4.517 3.960 -0.000 0.000 0.317 100 G C -1.242 173.791 174.900 0.221 0.000 1.277 100 G CA -0.634 44.569 45.100 0.171 0.000 0.955 100 G HN 0.580 nan 8.290 nan 0.000 0.484 101 E N -0.249 120.061 120.200 0.184 0.000 2.293 101 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 101 E C -0.676 176.108 176.600 0.307 0.000 0.879 101 E CA -0.873 55.696 56.400 0.281 0.000 0.756 101 E CB 2.624 32.490 29.700 0.276 0.000 1.208 101 E HN 0.764 nan 8.360 nan 0.000 0.428 102 A N 2.392 125.406 122.820 0.323 0.000 2.589 102 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 102 A C -1.390 175.974 177.584 -0.368 0.000 1.062 102 A CA -0.704 51.347 52.037 0.023 0.000 0.686 102 A CB 1.718 20.706 19.000 -0.021 0.000 1.282 102 A HN 0.554 nan 8.150 nan 0.000 0.404 103 R N 1.224 121.203 120.500 -0.867 0.000 2.460 103 R HA 0.590 4.930 4.340 -0.000 0.000 0.303 103 R C 0.530 176.513 176.300 -0.528 0.000 0.968 103 R CA 0.286 55.664 56.100 -1.203 0.000 0.889 103 R CB 1.266 30.542 30.300 -1.707 0.000 1.123 103 R HN 1.065 nan 8.270 nan 0.000 0.455 104 S N 3.085 118.589 115.700 -0.327 0.000 2.617 104 S HA 0.373 4.843 4.470 -0.000 0.000 0.259 104 S C 0.354 174.914 174.600 -0.067 0.000 1.301 104 S CA -0.466 57.677 58.200 -0.094 0.000 0.984 104 S CB 1.029 64.284 63.200 0.091 0.000 0.954 104 S HN 0.741 nan 8.310 nan 0.000 0.572 105 A N 1.228 124.058 122.820 0.017 0.000 2.406 105 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 105 A C 0.895 178.532 177.584 0.088 0.000 1.082 105 A CA 0.033 52.082 52.037 0.020 0.000 0.786 105 A CB -0.608 18.415 19.000 0.038 0.000 1.029 105 A HN 1.256 nan 8.150 nan 0.000 0.495 106 T N -0.709 113.891 114.554 0.077 0.000 2.929 106 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 106 T C -0.514 174.267 174.700 0.136 0.000 1.014 106 T CA -0.611 61.589 62.100 0.166 0.000 1.051 106 T CB 1.099 70.055 68.868 0.148 0.000 1.028 106 T HN 0.945 nan 8.240 nan 0.000 0.485 107 L N 4.057 125.377 121.223 0.161 0.000 2.294 107 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 107 L C -2.585 174.332 176.870 0.079 0.000 1.015 107 L CA -2.335 52.574 54.840 0.115 0.000 0.831 107 L CB 1.321 43.465 42.059 0.141 0.000 1.217 107 L HN 0.473 nan 8.230 nan 0.000 0.420 108 P HA 0.138 nan 4.420 nan 0.000 0.271 108 P C -1.012 176.225 177.300 -0.106 0.000 1.216 108 P CA 0.005 63.094 63.100 -0.017 0.000 0.771 108 P CB 1.007 32.688 31.700 -0.032 0.000 0.864 109 L N 5.429 126.588 121.223 -0.106 0.000 2.331 109 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 109 L C -1.818 174.908 176.870 -0.239 0.000 1.022 109 L CA -2.554 52.163 54.840 -0.204 0.000 0.812 109 L CB 1.714 43.727 42.059 -0.076 0.000 1.257 109 L HN 0.247 nan 8.230 nan 0.000 0.435 110 P HA 0.026 nan 4.420 nan 0.000 0.269 110 P C 0.199 177.406 177.300 -0.155 0.000 1.209 110 P CA -0.179 62.767 63.100 -0.257 0.000 0.776 110 P CB 1.109 32.625 31.700 -0.307 0.000 0.876 111 A N 3.679 126.435 122.820 -0.108 0.000 1.903 111 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 111 A C 2.101 179.641 177.584 -0.073 0.000 1.191 111 A CA 2.859 54.853 52.037 -0.071 0.000 0.638 111 A CB -1.885 17.085 19.000 -0.050 0.000 0.823 111 A HN 0.526 nan 8.150 nan 0.000 0.451 112 V N -1.901 117.963 119.914 -0.084 0.000 2.469 112 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 112 V C 2.112 178.145 176.094 -0.101 0.000 1.064 112 V CA 1.903 64.155 62.300 -0.080 0.000 1.066 112 V CB -0.901 30.874 31.823 -0.080 0.000 0.667 112 V HN 0.454 nan 8.190 nan 0.000 0.461 113 I N -0.184 120.307 120.570 -0.133 0.000 2.233 113 I HA -0.070 4.100 4.170 -0.000 0.000 0.243 113 I C 2.635 178.705 176.117 -0.079 0.000 1.093 113 I CA 1.196 62.424 61.300 -0.120 0.000 1.380 113 I CB -1.054 36.880 38.000 -0.111 0.000 1.067 113 I HN 0.299 nan 8.210 nan 0.000 0.413 114 L N 0.804 121.984 121.223 -0.072 0.000 2.042 114 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 114 L C 2.529 179.359 176.870 -0.066 0.000 1.076 114 L CA 1.757 56.560 54.840 -0.061 0.000 0.749 114 L CB -1.430 40.605 42.059 -0.040 0.000 0.893 114 L HN 0.414 nan 8.230 nan 0.000 0.432 115 E N -0.213 119.954 120.200 -0.055 0.000 2.077 115 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 115 E C 2.081 178.651 176.600 -0.051 0.000 0.989 115 E CA 1.043 57.414 56.400 -0.047 0.000 0.800 115 E CB 0.256 29.935 29.700 -0.035 0.000 0.746 115 E HN 0.246 nan 8.360 nan 0.000 0.452 116 K N 0.339 120.709 120.400 -0.051 0.000 2.057 116 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 116 K C 2.329 178.896 176.600 -0.055 0.000 1.049 116 K CA 1.448 57.710 56.287 -0.043 0.000 0.931 116 K CB -0.716 31.764 32.500 -0.035 0.000 0.714 116 K HN 0.333 nan 8.250 nan 0.000 0.440 117 V N -1.031 118.838 119.914 -0.074 0.000 2.591 117 V HA -0.039 4.081 4.120 -0.000 0.000 0.249 117 V C 2.345 178.353 176.094 -0.143 0.000 1.053 117 V CA 1.193 63.433 62.300 -0.099 0.000 1.068 117 V CB -0.375 31.381 31.823 -0.112 0.000 0.689 117 V HN 0.009 nan 8.190 nan 0.000 0.462 118 R N 2.087 122.499 120.500 -0.147 0.000 2.092 118 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 118 R C 2.231 178.466 176.300 -0.108 0.000 1.119 118 R CA 1.797 57.794 56.100 -0.171 0.000 0.970 118 R CB -0.531 29.695 30.300 -0.123 0.000 0.864 118 R HN 0.892 nan 8.270 nan 0.000 0.440 119 E N -1.793 118.363 120.200 -0.072 0.000 2.463 119 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 119 E C 0.739 177.314 176.600 -0.042 0.000 1.083 119 E CA 0.497 56.869 56.400 -0.046 0.000 0.872 119 E CB 0.454 30.135 29.700 -0.031 0.000 0.966 119 E HN 0.393 nan 8.360 nan 0.000 0.491 120 G N 0.794 109.560 108.800 -0.057 0.000 3.288 120 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 120 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 120 G C -0.124 174.750 174.900 -0.043 0.000 1.093 120 G CA -0.408 44.666 45.100 -0.044 0.000 0.852 120 G HN 0.274 nan 8.290 nan 0.000 0.453 121 E N 1.043 121.219 120.200 -0.041 0.000 2.374 121 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 121 E C 0.463 177.036 176.600 -0.045 0.000 1.101 121 E CA 0.036 56.416 56.400 -0.033 0.000 0.907 121 E CB 1.413 31.100 29.700 -0.022 0.000 1.014 121 E HN 0.611 nan 8.360 nan 0.000 0.427 122 A N 1.665 124.465 122.820 -0.032 0.000 2.302 122 A HA 0.132 4.451 4.320 -0.000 0.000 0.285 122 A C 0.731 178.299 177.584 -0.028 0.000 1.105 122 A CA -0.488 51.528 52.037 -0.035 0.000 0.816 122 A CB 0.526 19.514 19.000 -0.019 0.000 1.067 122 A HN 0.668 nan 8.150 nan 0.000 0.489 123 L N 2.811 124.014 121.223 -0.032 0.000 2.012 123 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 123 L C 2.275 179.147 176.870 0.002 0.000 1.073 123 L CA 3.026 57.855 54.840 -0.017 0.000 0.748 123 L CB -1.128 40.919 42.059 -0.020 0.000 0.891 123 L HN 0.838 nan 8.230 nan 0.000 0.431 124 G N -0.408 108.393 108.800 0.003 0.000 2.586 124 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 124 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 124 G C -0.505 174.401 174.900 0.011 0.000 1.216 124 G CA 1.130 46.236 45.100 0.009 0.000 0.786 124 G HN 0.393 nan 8.290 nan 0.000 0.583 125 P HA -0.035 nan 4.420 nan 0.000 0.215 125 P C 2.172 179.485 177.300 0.023 0.000 1.153 125 P CA 0.982 64.089 63.100 0.012 0.000 0.853 125 P CB -0.126 31.578 31.700 0.006 0.000 0.788 126 V N -0.973 118.954 119.914 0.021 0.000 2.332 126 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 126 V C 2.331 178.472 176.094 0.078 0.000 1.055 126 V CA 1.722 64.044 62.300 0.036 0.000 1.038 126 V CB -1.051 30.777 31.823 0.010 0.000 0.651 126 V HN 0.122 nan 8.190 nan 0.000 0.450 127 M N -0.452 119.188 119.600 0.067 0.000 2.254 127 M HA -0.065 4.414 4.480 -0.000 0.000 0.265 127 M C 2.361 178.712 176.300 0.084 0.000 1.066 127 M CA 1.356 56.715 55.300 0.099 0.000 1.123 127 M CB -1.222 31.404 32.600 0.045 0.000 1.388 127 M HN 0.370 nan 8.290 nan 0.000 0.425 128 S N -0.002 115.724 115.700 0.043 0.000 2.368 128 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 128 S C 1.974 176.586 174.600 0.022 0.000 1.029 128 S CA 1.098 59.308 58.200 0.017 0.000 0.988 128 S CB -0.229 62.975 63.200 0.007 0.000 0.838 128 S HN 0.449 nan 8.310 nan 0.000 0.462 129 R N -0.288 120.240 120.500 0.046 0.000 2.115 129 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 129 R C 2.139 178.479 176.300 0.067 0.000 1.100 129 R CA 1.040 57.167 56.100 0.045 0.000 0.980 129 R CB -0.312 30.019 30.300 0.051 0.000 0.875 129 R HN 0.507 nan 8.270 nan 0.000 0.445 130 Y N 0.770 121.063 120.300 -0.012 0.000 2.395 130 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 130 Y C 1.862 177.748 175.900 -0.023 0.000 1.123 130 Y CA 1.737 59.833 58.100 -0.006 0.000 1.227 130 Y CB 0.126 38.593 38.460 0.013 0.000 1.012 130 Y HN 0.160 nan 8.280 nan 0.000 0.552 131 T N -4.444 110.000 114.554 -0.183 0.000 3.023 131 T HA 0.328 4.677 4.350 -0.000 0.000 0.253 131 T C 1.615 176.216 174.700 -0.164 0.000 1.038 131 T CA 0.349 62.293 62.100 -0.259 0.000 0.962 131 T CB -0.138 68.636 68.868 -0.157 0.000 1.018 131 T HN 0.509 nan 8.240 nan 0.000 0.521 132 G N 1.584 110.321 108.800 -0.106 0.000 2.155 132 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 132 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 132 G C -0.012 174.852 174.900 -0.060 0.000 0.983 132 G CA 0.250 45.305 45.100 -0.075 0.000 0.676 132 G HN 0.645 nan 8.290 nan 0.000 0.528 133 I N 1.658 122.193 120.570 -0.059 0.000 2.355 133 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 133 I C -0.486 175.611 176.117 -0.034 0.000 0.999 133 I CA -0.852 60.419 61.300 -0.049 0.000 1.163 133 I CB 0.689 38.653 38.000 -0.060 0.000 1.316 133 I HN 0.100 nan 8.210 nan 0.000 0.454 134 D N 6.389 126.773 120.400 -0.027 0.000 2.382 134 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 134 D C 0.394 176.684 176.300 -0.017 0.000 1.120 134 D CA 0.427 54.416 54.000 -0.018 0.000 0.890 134 D CB 0.435 41.225 40.800 -0.015 0.000 1.201 134 D HN 0.437 nan 8.370 nan 0.000 0.433 135 E N 0.563 120.756 120.200 -0.010 0.000 2.328 135 E HA -0.256 4.094 4.350 -0.000 0.000 0.233 135 E C 0.689 177.281 176.600 -0.013 0.000 1.219 135 E CA -0.043 56.352 56.400 -0.008 0.000 0.717 135 E CB -1.130 28.567 29.700 -0.006 0.000 1.210 135 E HN 0.626 nan 8.360 nan 0.000 0.381 136 I N -1.459 119.100 120.570 -0.019 0.000 2.381 136 I HA -0.256 3.914 4.170 -0.000 0.000 0.255 136 I C 1.889 177.988 176.117 -0.030 0.000 1.140 136 I CA 1.907 63.188 61.300 -0.031 0.000 1.404 136 I CB -0.125 37.852 38.000 -0.038 0.000 1.075 136 I HN 0.439 nan 8.210 nan 0.000 0.433 137 G N 0.043 108.835 108.800 -0.013 0.000 2.598 137 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 137 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 137 G C 1.584 176.485 174.900 0.001 0.000 1.131 137 G CA 0.050 45.148 45.100 -0.003 0.000 0.785 137 G HN 0.395 nan 8.290 nan 0.000 0.539 138 R N -0.647 119.851 120.500 -0.004 0.000 2.362 138 R HA 0.253 4.592 4.340 -0.000 0.000 0.227 138 R C 1.375 177.665 176.300 -0.016 0.000 0.905 138 R CA 0.145 56.245 56.100 -0.001 0.000 1.067 138 R CB 0.366 30.667 30.300 0.002 0.000 1.078 138 R HN 0.261 nan 8.270 nan 0.000 0.516 139 K N 0.198 120.580 120.400 -0.030 0.000 4.399 139 K HA 0.187 4.507 4.320 -0.000 0.000 0.226 139 K C 0.987 177.551 176.600 -0.060 0.000 1.205 139 K CA -0.260 56.003 56.287 -0.040 0.000 1.822 139 K CB 0.380 32.856 32.500 -0.040 0.000 2.605 139 K HN -0.093 nan 8.250 nan 0.000 0.531 140 E N 0.427 120.585 120.200 -0.070 0.000 2.447 140 E HA 0.157 4.507 4.350 -0.000 0.000 0.204 140 E C 0.448 176.985 176.600 -0.104 0.000 0.977 140 E CA 0.187 56.534 56.400 -0.089 0.000 0.950 140 E CB 1.034 30.686 29.700 -0.079 0.000 0.975 140 E HN 0.549 nan 8.360 nan 0.000 0.496 141 G N 1.627 110.374 108.800 -0.089 0.000 2.740 141 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.250 141 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.250 141 G C 0.921 175.758 174.900 -0.105 0.000 1.358 141 G CA 0.026 45.075 45.100 -0.083 0.000 0.897 141 G HN 0.314 nan 8.290 nan 0.000 0.567 142 A N -0.948 121.825 122.820 -0.078 0.000 1.948 142 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 142 A C 2.593 180.139 177.584 -0.063 0.000 1.177 142 A CA 2.742 54.718 52.037 -0.101 0.000 0.636 142 A CB -0.407 18.643 19.000 0.083 0.000 0.815 142 A HN 0.976 nan 8.150 nan 0.000 0.449 143 I N -0.071 120.493 120.570 -0.011 0.000 2.118 143 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 143 I C 2.716 178.822 176.117 -0.018 0.000 1.070 143 I CA 1.810 63.118 61.300 0.013 0.000 1.327 143 I CB -2.084 35.888 38.000 -0.046 0.000 1.034 143 I HN 0.369 nan 8.210 nan 0.000 0.405 144 G N 0.646 109.402 108.800 -0.073 0.000 2.440 144 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 144 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 144 G C 1.918 176.761 174.900 -0.094 0.000 1.154 144 G CA 1.292 46.347 45.100 -0.075 0.000 0.767 144 G HN 0.387 nan 8.290 nan 0.000 0.552 145 V N -0.699 119.098 119.914 -0.195 0.000 2.379 145 V HA 0.075 4.195 4.120 -0.000 0.000 0.245 145 V C 2.381 178.367 176.094 -0.179 0.000 1.044 145 V CA 1.630 63.770 62.300 -0.267 0.000 1.036 145 V CB -0.495 31.055 31.823 -0.456 0.000 0.664 145 V HN 0.368 nan 8.190 nan 0.000 0.453 146 F N 1.523 121.494 119.950 0.035 0.000 2.615 146 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 146 F C 2.245 178.057 175.800 0.019 0.000 1.124 146 F CA 0.907 58.926 58.000 0.032 0.000 1.451 146 F CB -0.163 38.854 39.000 0.028 0.000 1.103 146 F HN 0.390 nan 8.300 nan 0.000 0.569 147 T N -2.417 112.228 114.554 0.152 0.000 3.145 147 T HA 0.518 4.868 4.350 -0.000 0.000 0.255 147 T C 1.097 175.829 174.700 0.054 0.000 1.039 147 T CA 0.232 62.387 62.100 0.092 0.000 0.928 147 T CB 0.201 69.106 68.868 0.060 0.000 1.029 147 T HN 0.250 nan 8.240 nan 0.000 0.554 148 A N 0.388 123.238 122.820 0.050 0.000 2.822 148 A HA 0.106 4.426 4.320 -0.000 0.000 0.287 148 A C 1.883 179.469 177.584 0.003 0.000 1.479 148 A CA 1.063 53.114 52.037 0.024 0.000 0.779 148 A CB -2.296 16.723 19.000 0.031 0.000 1.022 148 A HN 2.132 nan 8.150 nan 0.000 0.532 149 G N -1.918 106.877 108.800 -0.008 0.000 2.212 149 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.266 149 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.266 149 G C 0.750 175.642 174.900 -0.013 0.000 0.978 149 G CA 1.310 46.398 45.100 -0.019 0.000 0.632 149 G HN 1.132 nan 8.290 nan 0.000 0.537 150 K N -1.063 119.337 120.400 -0.001 0.000 2.362 150 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 150 K C 0.718 177.317 176.600 -0.002 0.000 1.046 150 K CA 0.703 56.990 56.287 0.001 0.000 0.952 150 K CB 0.051 32.556 32.500 0.009 0.000 0.753 150 K HN 0.417 nan 8.250 nan 0.000 0.466 151 L N -1.237 119.984 121.223 -0.003 0.000 2.371 151 L HA 0.430 4.770 4.340 -0.000 0.000 0.262 151 L C -0.688 176.165 176.870 -0.028 0.000 1.006 151 L CA -0.256 54.579 54.840 -0.007 0.000 0.818 151 L CB 2.483 44.547 42.059 0.009 0.000 1.354 151 L HN -0.266 nan 8.230 nan 0.000 0.415 152 T N 1.101 115.628 114.554 -0.045 0.000 2.893 152 T HA 0.327 4.677 4.350 -0.000 0.000 0.291 152 T C 0.834 175.452 174.700 -0.138 0.000 1.028 152 T CA -0.455 61.597 62.100 -0.079 0.000 0.995 152 T CB 2.181 71.007 68.868 -0.069 0.000 1.051 152 T HN 0.632 nan 8.240 nan 0.000 0.470 153 R N 2.361 122.736 120.500 -0.208 0.000 2.133 153 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 153 R C 2.116 178.128 176.300 -0.481 0.000 1.151 153 R CA 2.438 58.278 56.100 -0.434 0.000 0.971 153 R CB -0.503 29.561 30.300 -0.394 0.000 0.866 153 R HN 0.661 nan 8.270 nan 0.000 0.447 154 A N -0.135 122.556 122.820 -0.215 0.000 1.897 154 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 154 A C 2.180 179.768 177.584 0.008 0.000 1.181 154 A CA 1.595 53.586 52.037 -0.076 0.000 0.620 154 A CB -0.741 18.235 19.000 -0.039 0.000 0.821 154 A HN 0.593 nan 8.150 nan 0.000 0.443 155 S N -0.603 115.083 115.700 -0.022 0.000 2.423 155 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 155 S C 1.645 176.304 174.600 0.098 0.000 1.014 155 S CA 1.320 59.534 58.200 0.024 0.000 0.965 155 S CB -0.485 62.705 63.200 -0.018 0.000 0.785 155 S HN 0.203 nan 8.310 nan 0.000 0.495 156 V N 0.314 120.255 119.914 0.046 0.000 2.446 156 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 156 V C 2.266 178.509 176.094 0.248 0.000 1.039 156 V CA 1.085 63.447 62.300 0.103 0.000 1.045 156 V CB -0.854 30.997 31.823 0.047 0.000 0.681 156 V HN 0.434 nan 8.190 nan 0.000 0.459 157 Y N 0.315 120.656 120.300 0.068 0.000 2.293 157 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 157 Y C 2.651 178.586 175.900 0.057 0.000 1.137 157 Y CA 1.145 59.279 58.100 0.057 0.000 1.202 157 Y CB -1.205 37.291 38.460 0.061 0.000 0.990 157 Y HN 0.464 nan 8.280 nan 0.000 0.537 158 H N 0.661 119.830 119.070 0.165 0.000 2.387 158 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 158 H C 1.500 176.859 175.328 0.052 0.000 1.099 158 H CA 1.891 57.990 56.048 0.085 0.000 1.315 158 H CB 0.129 29.921 29.762 0.050 0.000 1.380 158 H HN 0.405 nan 8.280 nan 0.000 0.513 159 Q N -0.010 119.756 119.800 -0.057 0.000 2.119 159 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 159 Q C 2.528 178.457 176.000 -0.118 0.000 0.972 159 Q CA 1.006 56.734 55.803 -0.124 0.000 0.847 159 Q CB -0.045 28.708 28.738 0.025 0.000 0.903 159 Q HN 0.563 nan 8.270 nan 0.000 0.433 160 A N 0.336 123.129 122.820 -0.045 0.000 1.969 160 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 160 A C 2.235 179.779 177.584 -0.067 0.000 1.169 160 A CA 1.014 53.017 52.037 -0.056 0.000 0.635 160 A CB -0.285 18.687 19.000 -0.046 0.000 0.810 160 A HN 0.192 nan 8.150 nan 0.000 0.445 161 V N 0.315 120.180 119.914 -0.081 0.000 2.488 161 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 161 V C 2.353 178.347 176.094 -0.165 0.000 1.046 161 V CA 1.100 63.354 62.300 -0.076 0.000 1.053 161 V CB -0.584 31.225 31.823 -0.024 0.000 0.679 161 V HN 0.467 nan 8.190 nan 0.000 0.458 162 I N 0.178 120.602 120.570 -0.244 0.000 2.163 162 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 162 I C 2.380 178.410 176.117 -0.146 0.000 1.085 162 I CA 1.901 63.049 61.300 -0.253 0.000 1.347 162 I CB -1.051 36.780 38.000 -0.281 0.000 1.044 162 I HN 0.280 nan 8.210 nan 0.000 0.408 163 L N 0.612 121.773 121.223 -0.103 0.000 2.017 163 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 163 L C 2.742 179.594 176.870 -0.029 0.000 1.073 163 L CA 1.449 56.258 54.840 -0.051 0.000 0.745 163 L CB -0.794 41.237 42.059 -0.047 0.000 0.894 163 L HN 0.177 nan 8.230 nan 0.000 0.432 164 A N -0.526 122.286 122.820 -0.014 0.000 2.019 164 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 164 A C 2.075 179.710 177.584 0.086 0.000 1.164 164 A CA 1.200 53.268 52.037 0.052 0.000 0.644 164 A CB -0.455 18.600 19.000 0.092 0.000 0.805 164 A HN 0.284 nan 8.150 nan 0.000 0.449 165 L N -0.131 121.094 121.223 0.004 0.000 2.552 165 L HA 0.039 4.379 4.340 -0.000 0.000 0.227 165 L C 2.372 179.329 176.870 0.146 0.000 1.146 165 L CA 1.234 56.099 54.840 0.041 0.000 0.858 165 L CB -0.816 41.042 42.059 -0.335 0.000 0.969 165 L HN 0.305 nan 8.230 nan 0.000 0.451 166 S N 0.760 116.456 115.700 -0.007 0.000 2.372 166 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 166 S C -0.451 173.812 174.600 -0.561 0.000 1.044 166 S CA 1.962 60.056 58.200 -0.177 0.000 1.050 166 S CB -1.037 62.012 63.200 -0.252 0.000 0.901 166 S HN 0.373 nan 8.310 nan 0.000 0.447 167 P HA 0.009 nan 4.420 nan 0.000 0.223 167 P C 0.695 177.719 177.300 -0.461 0.000 1.151 167 P CA 0.799 63.327 63.100 -0.954 0.000 0.787 167 P CB -0.138 31.048 31.700 -0.857 0.000 0.788 168 F N -1.566 118.375 119.950 -0.015 0.000 2.748 168 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 168 F C 1.515 177.466 175.800 0.252 0.000 1.154 168 F CA 0.866 58.972 58.000 0.177 0.000 1.446 168 F CB -0.923 38.243 39.000 0.275 0.000 1.112 168 F HN 0.264 nan 8.300 nan 0.000 0.584 169 H N -4.194 114.928 119.070 0.088 0.000 3.007 169 H HA 0.379 4.935 4.556 -0.000 0.000 0.251 169 H C -0.578 174.782 175.328 0.053 0.000 1.188 169 H CA -0.534 55.550 56.048 0.059 0.000 1.017 169 H CB -0.338 29.379 29.762 -0.074 0.000 1.805 169 H HN -0.109 nan 8.280 nan 0.000 0.659 170 N N 1.408 120.040 118.700 -0.114 0.000 2.617 170 N HA 0.239 4.979 4.740 -0.000 0.000 0.263 170 N C 0.522 176.097 175.510 0.108 0.000 1.074 170 N CA 0.322 53.358 53.050 -0.025 0.000 0.841 170 N CB 1.889 40.420 38.487 0.073 0.000 1.221 170 N HN 0.411 nan 8.380 nan 0.000 0.529 171 A N 1.520 124.379 122.820 0.065 0.000 2.042 171 A HA -0.148 4.172 4.320 -0.000 0.000 0.222 171 A C 2.048 179.662 177.584 0.050 0.000 1.167 171 A CA 1.431 53.505 52.037 0.062 0.000 0.649 171 A CB -0.269 18.757 19.000 0.044 0.000 0.809 171 A HN 0.447 nan 8.150 nan 0.000 0.457 172 V N -1.439 118.488 119.914 0.021 0.000 2.568 172 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 172 V C 2.157 178.199 176.094 -0.087 0.000 1.072 172 V CA 2.134 64.398 62.300 -0.060 0.000 1.084 172 V CB -0.758 30.978 31.823 -0.144 0.000 0.676 172 V HN 0.694 nan 8.190 nan 0.000 0.469 173 Y N 1.231 121.490 120.300 -0.067 0.000 2.242 173 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 173 Y C 2.335 178.199 175.900 -0.061 0.000 1.137 173 Y CA 1.515 59.572 58.100 -0.072 0.000 1.181 173 Y CB -0.317 38.080 38.460 -0.104 0.000 0.989 173 Y HN 0.485 nan 8.280 nan 0.000 0.527 174 S N -0.142 115.618 115.700 0.101 0.000 2.945 174 S HA 0.575 5.045 4.470 -0.000 0.000 0.227 174 S C 0.291 174.906 174.600 0.025 0.000 1.353 174 S CA -0.025 58.203 58.200 0.047 0.000 1.236 174 S CB -0.276 62.946 63.200 0.036 0.000 1.069 174 S HN 0.289 nan 8.310 nan 0.000 0.509 175 G N 0.000 108.805 108.800 0.008 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925