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 1u70_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRPLNCIVAV SQNMGIGKNG DRPWPPLRNE FKYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGRKTWFSI PEKNRPLKDR INIVLSRELK EPPRGAHFLA KSLDDALRLI DATA SEQUENCE EQPELASKVD MVWIVGGSSV YQEAMNQPGH LRLFVTRIMQ EFESDTFFPE DATA SEQUENCE IDLGKYKLLP EYPGVLSEVQ EEKGIKYKFE VYEKKD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.082 176.094 -0.020 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 R N 0.642 121.135 120.500 -0.011 0.000 2.197 2 R HA 0.387 4.860 4.340 0.223 0.000 0.188 2 R C -1.667 174.633 176.300 0.000 0.000 1.015 2 R CA 0.466 56.570 56.100 0.007 0.000 1.132 2 R CB -0.151 30.168 30.300 0.033 0.000 1.134 2 R HN 0.432 nan 8.270 nan 0.000 0.560 3 P HA 0.146 nan 4.420 nan 0.000 0.275 3 P C -1.453 175.747 177.300 -0.166 0.000 1.228 3 P CA -0.160 62.870 63.100 -0.118 0.000 0.786 3 P CB 0.846 32.422 31.700 -0.207 0.000 0.927 4 L N 3.453 124.575 121.223 -0.169 0.000 2.317 4 L HA 0.385 4.859 4.340 0.223 0.000 0.281 4 L C -0.181 176.589 176.870 -0.166 0.000 1.024 4 L CA -0.088 54.669 54.840 -0.137 0.000 0.810 4 L CB 0.926 42.963 42.059 -0.035 0.000 1.240 4 L HN 0.309 nan 8.230 nan 0.000 0.427 5 N N 2.636 121.177 118.700 -0.266 0.000 2.443 5 N HA 0.327 5.201 4.740 0.223 0.000 0.269 5 N C -1.228 174.303 175.510 0.035 0.000 0.985 5 N CA -0.366 52.528 53.050 -0.261 0.000 0.921 5 N CB 1.654 39.471 38.487 -1.116 0.000 1.195 5 N HN 0.444 nan 8.380 nan 0.000 0.492 6 C N 2.271 121.728 119.300 0.262 0.000 2.365 6 C HA 0.576 5.169 4.460 0.223 0.000 0.351 6 C C 0.794 176.081 174.990 0.495 0.000 1.240 6 C CA -0.698 58.560 59.018 0.400 0.000 2.062 6 C CB -0.057 27.892 27.740 0.349 0.000 2.387 6 C HN 0.670 nan 8.230 nan 0.000 0.537 7 I N 3.578 124.469 120.570 0.536 0.000 2.478 7 I HA 0.747 5.051 4.170 0.223 0.000 0.287 7 I C -0.986 175.335 176.117 0.339 0.000 1.042 7 I CA -0.043 61.546 61.300 0.482 0.000 1.067 7 I CB 1.073 39.371 38.000 0.497 0.000 1.233 7 I HN 0.506 nan 8.210 nan 0.000 0.431 8 V N 6.532 126.503 119.914 0.095 0.000 3.188 8 V HA 0.924 5.177 4.120 0.223 0.000 0.305 8 V C -1.309 174.734 176.094 -0.086 0.000 1.232 8 V CA -0.247 62.000 62.300 -0.088 0.000 1.043 8 V CB 2.279 33.648 31.823 -0.757 0.000 1.068 8 V HN 0.841 nan 8.190 nan 0.000 0.439 9 A N 3.731 126.510 122.820 -0.070 0.000 2.335 9 A HA 0.877 5.330 4.320 0.223 0.000 0.304 9 A C -0.896 176.623 177.584 -0.108 0.000 1.118 9 A CA -0.083 51.874 52.037 -0.133 0.000 0.757 9 A CB 1.417 20.334 19.000 -0.138 0.000 1.188 9 A HN 1.912 nan 8.150 nan 0.000 0.460 10 V N 0.803 120.595 119.914 -0.203 0.000 2.876 10 V HA 0.902 5.156 4.120 0.223 0.000 0.312 10 V C 0.183 176.219 176.094 -0.095 0.000 1.085 10 V CA -0.172 62.094 62.300 -0.056 0.000 0.945 10 V CB 1.263 33.054 31.823 -0.053 0.000 1.017 10 V HN 1.285 nan 8.190 nan 0.000 0.428 11 S N 2.183 117.950 115.700 0.112 0.000 2.661 11 S HA 0.327 4.931 4.470 0.223 0.000 0.265 11 S C 0.866 175.544 174.600 0.131 0.000 1.225 11 S CA 0.041 58.339 58.200 0.162 0.000 0.986 11 S CB 0.970 64.447 63.200 0.461 0.000 1.008 11 S HN 0.854 nan 8.310 nan 0.000 0.565 12 Q N 1.304 121.173 119.800 0.116 0.000 2.030 12 Q HA -0.160 4.314 4.340 0.223 0.000 0.204 12 Q C 1.079 177.148 176.000 0.116 0.000 0.986 12 Q CA 1.646 57.497 55.803 0.080 0.000 0.843 12 Q CB -0.444 28.319 28.738 0.042 0.000 0.904 12 Q HN 0.884 nan 8.270 nan 0.000 0.420 13 N N 0.838 119.632 118.700 0.158 0.000 2.683 13 N HA -0.073 4.801 4.740 0.223 0.000 0.256 13 N C -0.019 175.678 175.510 0.313 0.000 1.270 13 N CA 0.182 53.355 53.050 0.206 0.000 0.954 13 N CB 0.033 38.656 38.487 0.226 0.000 1.289 13 N HN 0.167 nan 8.380 nan 0.000 0.508 14 M N -0.408 119.344 119.600 0.253 0.000 2.322 14 M HA -0.181 4.432 4.480 0.223 0.000 0.197 14 M C 0.081 176.621 176.300 0.401 0.000 0.385 14 M CA 0.339 55.820 55.300 0.302 0.000 0.418 14 M CB -1.323 31.450 32.600 0.289 0.000 1.388 14 M HN 0.456 nan 8.290 nan 0.000 0.887 15 G N 0.891 109.848 108.800 0.261 0.000 2.389 15 G HA2 0.691 4.784 3.960 0.223 0.000 0.328 15 G HA3 0.691 4.784 3.960 0.223 0.000 0.328 15 G C -0.501 174.431 174.900 0.054 0.000 1.133 15 G CA -0.443 44.605 45.100 -0.086 0.000 0.891 15 G HN 0.938 nan 8.290 nan 0.000 0.485 16 I N -0.744 119.761 120.570 -0.109 0.000 2.686 16 I HA 0.818 5.121 4.170 0.223 0.000 0.295 16 I C 0.448 176.433 176.117 -0.220 0.000 1.114 16 I CA -0.714 60.583 61.300 -0.004 0.000 1.038 16 I CB 2.081 40.170 38.000 0.148 0.000 1.238 16 I HN 1.226 nan 8.210 nan 0.000 0.420 17 G N 3.593 112.165 108.800 -0.380 0.000 3.087 17 G HA2 -0.123 3.970 3.960 0.223 0.000 0.680 17 G HA3 -0.123 3.970 3.960 0.223 0.000 0.680 17 G C -0.756 173.950 174.900 -0.322 0.000 1.626 17 G CA 0.241 45.127 45.100 -0.357 0.000 1.157 17 G HN 1.213 nan 8.290 nan 0.000 0.599 18 K N 1.304 121.536 120.400 -0.281 0.000 2.739 18 K HA 0.437 4.891 4.320 0.223 0.000 0.288 18 K C 0.424 176.939 176.600 -0.142 0.000 1.142 18 K CA 0.001 56.169 56.287 -0.198 0.000 1.060 18 K CB -0.281 32.093 32.500 -0.210 0.000 1.338 18 K HN 0.891 nan 8.250 nan 0.000 0.514 19 N N 2.780 121.423 118.700 -0.094 0.000 2.815 19 N HA -0.173 4.701 4.740 0.223 0.000 0.249 19 N C 0.479 175.947 175.510 -0.070 0.000 1.114 19 N CA 1.691 54.701 53.050 -0.066 0.000 0.717 19 N CB -1.162 37.291 38.487 -0.057 0.000 1.074 19 N HN 1.103 nan 8.380 nan 0.000 0.555 20 G N -1.591 107.163 108.800 -0.078 0.000 2.481 20 G HA2 -0.211 3.882 3.960 0.223 0.000 0.200 20 G HA3 -0.211 3.882 3.960 0.223 0.000 0.200 20 G C -0.277 174.568 174.900 -0.092 0.000 1.012 20 G CA 0.482 45.543 45.100 -0.065 0.000 0.676 20 G HN 0.540 nan 8.290 nan 0.000 0.488 21 D N -0.244 120.073 120.400 -0.138 0.000 2.758 21 D HA 0.704 5.477 4.640 0.223 0.000 0.279 21 D C -0.017 176.093 176.300 -0.317 0.000 1.111 21 D CA -0.693 53.195 54.000 -0.186 0.000 1.109 21 D CB 1.163 41.863 40.800 -0.166 0.000 1.428 21 D HN 0.088 nan 8.370 nan 0.000 0.586 22 R N 0.642 120.864 120.500 -0.462 0.000 2.490 22 R HA 0.332 4.805 4.340 0.223 0.000 0.278 22 R C -1.482 174.223 176.300 -0.991 0.000 1.069 22 R CA -1.263 54.278 56.100 -0.932 0.000 1.080 22 R CB -0.192 29.353 30.300 -1.259 0.000 1.030 22 R HN 0.225 nan 8.270 nan 0.000 0.491 23 P HA -0.100 nan 4.420 nan 0.000 0.217 23 P C -0.426 176.455 177.300 -0.698 0.000 1.150 23 P CA 0.880 63.583 63.100 -0.661 0.000 0.832 23 P CB -0.058 31.391 31.700 -0.420 0.000 0.787 24 W N 0.412 121.219 121.300 -0.822 0.000 2.253 24 W HA 0.593 5.384 4.660 0.218 0.000 0.348 24 W C -2.506 173.741 176.519 -0.453 0.000 1.229 24 W CA -3.014 53.645 57.345 -1.143 0.000 1.335 24 W CB -1.741 26.875 29.460 -1.406 0.000 1.165 24 W HN -0.228 nan 8.180 nan 0.000 0.631 25 P HA 0.123 nan 4.420 nan 0.000 0.269 25 P C -2.239 175.134 177.300 0.120 0.000 1.215 25 P CA -1.182 61.943 63.100 0.042 0.000 0.780 25 P CB -0.270 31.482 31.700 0.086 0.000 0.898 26 P HA 0.043 nan 4.420 nan 0.000 0.260 26 P C -0.557 176.822 177.300 0.132 0.000 1.185 26 P CA 0.775 63.977 63.100 0.170 0.000 0.763 26 P CB 0.080 31.895 31.700 0.192 0.000 0.776 27 L N 4.962 126.204 121.223 0.032 0.000 2.297 27 L HA 0.320 4.793 4.340 0.223 0.000 0.277 27 L C 1.772 178.613 176.870 -0.048 0.000 1.040 27 L CA -0.553 54.235 54.840 -0.085 0.000 0.867 27 L CB 0.803 42.663 42.059 -0.333 0.000 1.244 27 L HN 0.312 nan 8.230 nan 0.000 0.433 28 R N 0.916 121.499 120.500 0.138 0.000 2.096 28 R HA -0.114 4.360 4.340 0.223 0.000 0.235 28 R C 1.247 177.665 176.300 0.196 0.000 1.127 28 R CA 1.129 57.382 56.100 0.256 0.000 0.968 28 R CB -0.066 30.341 30.300 0.179 0.000 0.861 28 R HN 0.624 nan 8.270 nan 0.000 0.440 29 N N 0.759 119.537 118.700 0.131 0.000 2.309 29 N HA -0.136 4.737 4.740 0.223 0.000 0.182 29 N C 1.591 177.202 175.510 0.168 0.000 1.018 29 N CA 0.783 53.938 53.050 0.176 0.000 0.876 29 N CB -0.066 38.563 38.487 0.236 0.000 0.972 29 N HN 0.257 nan 8.380 nan 0.000 0.434 30 E N -0.015 120.161 120.200 -0.039 0.000 2.216 30 E HA -0.002 4.481 4.350 0.223 0.000 0.192 30 E C 1.189 177.776 176.600 -0.022 0.000 0.988 30 E CA 0.318 56.638 56.400 -0.132 0.000 0.834 30 E CB -0.005 29.370 29.700 -0.541 0.000 0.772 30 E HN 0.201 nan 8.360 nan 0.000 0.479 31 F N 1.443 121.448 119.950 0.092 0.000 2.259 31 F HA -0.031 4.625 4.527 0.216 0.000 0.298 31 F C 2.313 178.217 175.800 0.173 0.000 1.088 31 F CA 0.928 59.002 58.000 0.123 0.000 1.358 31 F CB -0.104 38.929 39.000 0.054 0.000 1.040 31 F HN -0.050 nan 8.300 nan 0.000 0.505 32 K N -0.894 119.689 120.400 0.304 0.000 2.057 32 K HA -0.237 4.217 4.320 0.223 0.000 0.207 32 K C 2.041 178.715 176.600 0.124 0.000 1.049 32 K CA 1.795 58.194 56.287 0.187 0.000 0.931 32 K CB -0.711 31.887 32.500 0.163 0.000 0.714 32 K HN 0.293 nan 8.250 nan 0.000 0.440 33 Y N 0.787 121.099 120.300 0.021 0.000 2.224 33 Y HA -0.260 4.434 4.550 0.240 0.000 0.289 33 Y C 2.050 177.861 175.900 -0.149 0.000 1.146 33 Y CA 1.310 59.325 58.100 -0.142 0.000 1.182 33 Y CB -0.248 38.031 38.460 -0.303 0.000 0.983 33 Y HN 0.042 nan 8.280 nan 0.000 0.524 34 F N 1.106 121.008 119.950 -0.080 0.000 2.113 34 F HA -0.187 4.498 4.527 0.263 0.000 0.297 34 F C 2.554 178.185 175.800 -0.281 0.000 1.103 34 F CA 2.222 60.119 58.000 -0.172 0.000 1.248 34 F CB -0.836 38.182 39.000 0.031 0.000 0.999 34 F HN 0.194 nan 8.300 nan 0.000 0.475 35 Q N 0.516 120.227 119.800 -0.148 0.000 2.020 35 Q HA -0.281 4.193 4.340 0.223 0.000 0.202 35 Q C 2.579 178.343 176.000 -0.393 0.000 0.982 35 Q CA 2.100 57.749 55.803 -0.257 0.000 0.838 35 Q CB -0.428 28.295 28.738 -0.025 0.000 0.899 35 Q HN 0.492 nan 8.270 nan 0.000 0.423 36 R N -0.656 119.648 120.500 -0.327 0.000 2.096 36 R HA -0.170 4.303 4.340 0.223 0.000 0.235 36 R C 2.102 178.106 176.300 -0.493 0.000 1.127 36 R CA 1.640 57.540 56.100 -0.333 0.000 0.968 36 R CB -0.108 30.043 30.300 -0.249 0.000 0.861 36 R HN 0.287 nan 8.270 nan 0.000 0.440 37 M N 0.208 119.357 119.600 -0.751 0.000 2.156 37 M HA -0.082 4.532 4.480 0.223 0.000 0.264 37 M C 2.136 177.656 176.300 -1.301 0.000 1.067 37 M CA 2.173 56.886 55.300 -0.979 0.000 1.131 37 M CB -0.168 31.669 32.600 -1.271 0.000 1.368 37 M HN 0.326 nan 8.290 nan 0.000 0.416 38 T N -4.835 108.861 114.554 -1.430 0.000 3.067 38 T HA 0.040 4.524 4.350 0.223 0.000 0.257 38 T C 1.628 175.876 174.700 -0.755 0.000 1.105 38 T CA 1.270 62.419 62.100 -1.585 0.000 1.104 38 T CB -0.467 67.564 68.868 -1.396 0.000 0.925 38 T HN 0.243 nan 8.240 nan 0.000 0.498 39 T N 2.080 116.308 114.554 -0.543 0.000 3.009 39 T HA 0.096 4.580 4.350 0.223 0.000 0.258 39 T C 0.712 175.300 174.700 -0.185 0.000 1.063 39 T CA 0.636 62.562 62.100 -0.290 0.000 1.139 39 T CB -0.224 68.504 68.868 -0.233 0.000 0.890 39 T HN 0.417 nan 8.240 nan 0.000 0.471 40 T N 3.841 118.275 114.554 -0.201 0.000 2.743 40 T HA 0.343 4.826 4.350 0.223 0.000 0.290 40 T C 0.405 175.088 174.700 -0.028 0.000 0.908 40 T CA -0.483 61.555 62.100 -0.104 0.000 1.092 40 T CB 0.357 69.160 68.868 -0.108 0.000 0.882 40 T HN 0.358 nan 8.240 nan 0.000 0.531 41 S N 2.159 117.855 115.700 -0.007 0.000 2.646 41 S HA 0.324 4.928 4.470 0.223 0.000 0.276 41 S C 1.369 175.981 174.600 0.020 0.000 1.222 41 S CA -0.537 57.681 58.200 0.029 0.000 1.014 41 S CB 1.310 64.522 63.200 0.021 0.000 0.991 41 S HN 0.605 nan 8.310 nan 0.000 0.533 42 S N 0.602 116.321 115.700 0.031 0.000 2.528 42 S HA 0.227 4.831 4.470 0.223 0.000 0.219 42 S C 0.324 174.932 174.600 0.013 0.000 0.985 42 S CA -0.290 57.923 58.200 0.021 0.000 0.914 42 S CB -0.318 62.899 63.200 0.029 0.000 0.776 42 S HN 0.573 nan 8.310 nan 0.000 0.526 43 V N 1.678 121.599 119.914 0.012 0.000 2.680 43 V HA 0.490 4.744 4.120 0.223 0.000 0.309 43 V C -0.360 175.736 176.094 0.004 0.000 1.052 43 V CA -0.910 61.394 62.300 0.008 0.000 0.908 43 V CB 1.906 33.735 31.823 0.009 0.000 1.001 43 V HN 0.246 nan 8.190 nan 0.000 0.431 44 E N 2.043 122.244 120.200 0.001 0.000 2.354 44 E HA 0.501 4.984 4.350 0.223 0.000 0.269 44 E C 1.034 177.634 176.600 -0.000 0.000 1.036 44 E CA 1.350 57.749 56.400 -0.001 0.000 0.876 44 E CB 0.983 30.682 29.700 -0.002 0.000 1.009 44 E HN 0.921 nan 8.360 nan 0.000 0.416 45 G N 4.287 113.086 108.800 -0.002 0.000 2.383 45 G HA2 -0.279 3.815 3.960 0.223 0.000 0.229 45 G HA3 -0.279 3.815 3.960 0.223 0.000 0.229 45 G C -0.216 174.684 174.900 -0.001 0.000 1.089 45 G CA 0.286 45.385 45.100 -0.002 0.000 0.640 45 G HN 0.497 nan 8.290 nan 0.000 0.510 46 K N 1.432 121.833 120.400 0.002 0.000 2.172 46 K HA 0.570 5.023 4.320 0.223 0.000 0.276 46 K C 0.182 176.785 176.600 0.005 0.000 1.013 46 K CA -0.298 55.991 56.287 0.004 0.000 0.913 46 K CB 1.288 33.793 32.500 0.008 0.000 1.055 46 K HN 0.464 nan 8.250 nan 0.000 0.461 47 Q N 1.262 121.065 119.800 0.004 0.000 2.241 47 Q HA 0.281 4.754 4.340 0.223 0.000 0.262 47 Q C -0.460 175.557 176.000 0.029 0.000 1.014 47 Q CA -1.131 54.676 55.803 0.006 0.000 0.885 47 Q CB 1.187 29.919 28.738 -0.010 0.000 1.311 47 Q HN 0.407 nan 8.270 nan 0.000 0.461 48 N N 0.902 119.627 118.700 0.041 0.000 2.515 48 N HA 0.297 5.171 4.740 0.223 0.000 0.279 48 N C -1.192 174.381 175.510 0.105 0.000 1.164 48 N CA -0.311 52.801 53.050 0.104 0.000 0.982 48 N CB 0.721 39.284 38.487 0.127 0.000 1.170 48 N HN 0.346 nan 8.380 nan 0.000 0.474 49 L N 2.172 123.490 121.223 0.159 0.000 2.322 49 L HA 0.544 5.018 4.340 0.223 0.000 0.281 49 L C -0.914 176.082 176.870 0.211 0.000 1.014 49 L CA -0.898 54.028 54.840 0.143 0.000 0.815 49 L CB 1.188 43.301 42.059 0.091 0.000 1.247 49 L HN 0.320 nan 8.230 nan 0.000 0.421 50 V N 3.618 123.647 119.914 0.191 0.000 2.540 50 V HA 0.652 4.906 4.120 0.223 0.000 0.302 50 V C -0.391 175.817 176.094 0.191 0.000 1.035 50 V CA -0.667 61.763 62.300 0.217 0.000 0.873 50 V CB 1.878 33.812 31.823 0.186 0.000 0.992 50 V HN 0.630 nan 8.190 nan 0.000 0.428 51 I N 6.540 127.218 120.570 0.180 0.000 2.474 51 I HA 0.739 5.043 4.170 0.223 0.000 0.294 51 I C -0.053 176.143 176.117 0.132 0.000 1.005 51 I CA -0.629 60.749 61.300 0.131 0.000 1.113 51 I CB 1.983 40.042 38.000 0.098 0.000 1.289 51 I HN 0.913 nan 8.210 nan 0.000 0.436 52 M N 3.475 123.139 119.600 0.106 0.000 2.578 52 M HA 0.686 5.300 4.480 0.223 0.000 0.276 52 M C -0.512 175.827 176.300 0.065 0.000 1.245 52 M CA -0.708 54.648 55.300 0.092 0.000 0.871 52 M CB 1.835 34.529 32.600 0.157 0.000 1.722 52 M HN 0.509 nan 8.290 nan 0.000 0.473 53 G N 0.943 109.768 108.800 0.042 0.000 2.636 53 G HA2 0.213 4.307 3.960 0.223 0.000 0.246 53 G HA3 0.213 4.307 3.960 0.223 0.000 0.246 53 G C 0.449 175.413 174.900 0.108 0.000 1.216 53 G CA -0.423 44.708 45.100 0.052 0.000 0.854 53 G HN 0.979 nan 8.290 nan 0.000 0.572 54 R N 0.238 120.812 120.500 0.123 0.000 2.115 54 R HA -0.037 4.437 4.340 0.223 0.000 0.230 54 R C 1.976 178.479 176.300 0.338 0.000 1.111 54 R CA 1.403 57.632 56.100 0.215 0.000 0.976 54 R CB -0.296 30.135 30.300 0.219 0.000 0.870 54 R HN 0.583 nan 8.270 nan 0.000 0.445 55 K N -0.276 120.263 120.400 0.231 0.000 2.148 55 K HA -0.039 4.415 4.320 0.223 0.000 0.204 55 K C 1.979 178.690 176.600 0.184 0.000 1.050 55 K CA 1.826 58.244 56.287 0.218 0.000 0.942 55 K CB 0.012 32.583 32.500 0.118 0.000 0.724 55 K HN 0.212 nan 8.250 nan 0.000 0.446 56 T N 0.827 115.465 114.554 0.139 0.000 2.777 56 T HA -0.180 4.303 4.350 0.223 0.000 0.266 56 T C 1.216 175.971 174.700 0.092 0.000 1.040 56 T CA 0.868 63.023 62.100 0.091 0.000 1.141 56 T CB -0.262 68.650 68.868 0.074 0.000 0.868 56 T HN 0.456 nan 8.240 nan 0.000 0.444 57 W N 1.503 122.760 121.300 -0.071 0.000 2.317 57 W HA -0.209 4.576 4.660 0.207 0.000 0.318 57 W C 1.212 177.576 176.519 -0.259 0.000 1.227 57 W CA 1.157 58.368 57.345 -0.223 0.000 1.269 57 W CB -0.610 28.602 29.460 -0.412 0.000 1.155 57 W HN 0.288 nan 8.180 nan 0.000 0.484 58 F N 1.131 121.064 119.950 -0.029 0.000 2.802 58 F HA -0.061 4.604 4.527 0.231 0.000 0.300 58 F C 2.471 178.177 175.800 -0.157 0.000 1.168 58 F CA 1.032 58.944 58.000 -0.147 0.000 1.433 58 F CB -0.440 38.572 39.000 0.021 0.000 1.115 58 F HN -0.242 nan 8.300 nan 0.000 0.582 59 S N -0.037 115.659 115.700 -0.006 0.000 2.425 59 S HA 0.120 4.723 4.470 0.223 0.000 0.225 59 S C 0.954 175.476 174.600 -0.130 0.000 1.024 59 S CA 0.094 58.268 58.200 -0.044 0.000 0.951 59 S CB -0.125 63.056 63.200 -0.031 0.000 0.796 59 S HN 0.097 nan 8.310 nan 0.000 0.498 60 I N 3.262 123.699 120.570 -0.222 0.000 2.618 60 I HA 0.106 4.409 4.170 0.223 0.000 0.284 60 I C -2.454 173.500 176.117 -0.272 0.000 1.146 60 I CA -2.123 59.014 61.300 -0.272 0.000 1.425 60 I CB 0.139 37.921 38.000 -0.364 0.000 1.383 60 I HN -0.066 nan 8.210 nan 0.000 0.562 61 P HA -0.080 nan 4.420 nan 0.000 0.263 61 P C 0.605 177.782 177.300 -0.205 0.000 1.175 61 P CA 0.240 63.228 63.100 -0.185 0.000 0.761 61 P CB 0.508 32.102 31.700 -0.175 0.000 0.794 62 E N 3.656 123.759 120.200 -0.163 0.000 2.130 62 E HA -0.284 4.199 4.350 0.223 0.000 0.196 62 E C 1.551 178.065 176.600 -0.145 0.000 0.998 62 E CA 1.210 57.514 56.400 -0.159 0.000 0.806 62 E CB 0.069 29.719 29.700 -0.083 0.000 0.738 62 E HN 0.330 nan 8.360 nan 0.000 0.459 63 K N 0.157 120.486 120.400 -0.119 0.000 2.486 63 K HA -0.058 4.396 4.320 0.223 0.000 0.194 63 K C 0.417 176.951 176.600 -0.110 0.000 1.033 63 K CA 0.665 56.893 56.287 -0.097 0.000 1.004 63 K CB 0.097 32.551 32.500 -0.076 0.000 0.798 63 K HN 0.034 nan 8.250 nan 0.000 0.495 64 N N 0.949 119.559 118.700 -0.150 0.000 2.214 64 N HA 0.093 4.967 4.740 0.223 0.000 0.214 64 N C -0.592 174.809 175.510 -0.182 0.000 1.132 64 N CA -0.079 52.882 53.050 -0.148 0.000 0.856 64 N CB 0.662 39.049 38.487 -0.167 0.000 1.020 64 N HN 0.147 nan 8.380 nan 0.000 0.509 65 R N 0.945 121.308 120.500 -0.227 0.000 2.445 65 R HA 0.443 4.917 4.340 0.223 0.000 0.308 65 R C -2.441 173.783 176.300 -0.126 0.000 0.961 65 R CA -1.423 54.488 56.100 -0.315 0.000 0.862 65 R CB 1.445 31.377 30.300 -0.612 0.000 1.144 65 R HN -0.034 nan 8.270 nan 0.000 0.447 66 P HA 0.158 nan 4.420 nan 0.000 0.279 66 P C -0.538 176.782 177.300 0.032 0.000 1.252 66 P CA -0.607 62.532 63.100 0.064 0.000 0.811 66 P CB 0.641 32.401 31.700 0.098 0.000 1.035 67 L N 2.304 123.569 121.223 0.070 0.000 2.615 67 L HA 0.017 4.491 4.340 0.223 0.000 0.271 67 L C 1.152 178.064 176.870 0.069 0.000 1.183 67 L CA -0.232 54.640 54.840 0.054 0.000 0.933 67 L CB -0.343 41.769 42.059 0.088 0.000 1.199 67 L HN 0.313 nan 8.230 nan 0.000 0.487 68 K N 3.471 123.888 120.400 0.028 0.000 2.436 68 K HA 0.003 4.456 4.320 0.223 0.000 0.275 68 K C 0.264 176.871 176.600 0.011 0.000 0.999 68 K CA -0.254 56.050 56.287 0.027 0.000 0.980 68 K CB 0.310 32.810 32.500 0.000 0.000 0.919 68 K HN 0.621 nan 8.250 nan 0.000 0.484 69 D N -0.015 120.398 120.400 0.022 0.000 3.079 69 D HA -0.186 4.588 4.640 0.223 0.000 0.214 69 D C -0.439 175.858 176.300 -0.005 0.000 1.145 69 D CA 1.166 55.165 54.000 -0.002 0.000 0.958 69 D CB -0.548 40.235 40.800 -0.028 0.000 1.117 69 D HN 0.602 nan 8.370 nan 0.000 0.416 70 R N -0.424 120.094 120.500 0.031 0.000 2.744 70 R HA 0.677 5.150 4.340 0.223 0.000 0.279 70 R C -0.039 176.315 176.300 0.089 0.000 0.977 70 R CA -0.748 55.376 56.100 0.040 0.000 0.906 70 R CB 1.816 32.130 30.300 0.024 0.000 1.197 70 R HN -0.068 nan 8.270 nan 0.000 0.463 71 I N 2.046 122.645 120.570 0.048 0.000 2.371 71 I HA 0.161 4.465 4.170 0.223 0.000 0.290 71 I C -0.199 176.087 176.117 0.281 0.000 1.028 71 I CA -0.049 61.254 61.300 0.006 0.000 1.345 71 I CB 0.866 38.857 38.000 -0.015 0.000 1.407 71 I HN 0.412 nan 8.210 nan 0.000 0.501 72 N N 8.036 127.114 118.700 0.629 0.000 2.469 72 N HA 0.462 5.336 4.740 0.223 0.000 0.253 72 N C -0.849 174.788 175.510 0.212 0.000 0.970 72 N CA -0.517 52.750 53.050 0.360 0.000 0.940 72 N CB 1.732 40.413 38.487 0.324 0.000 1.128 72 N HN 0.405 nan 8.380 nan 0.000 0.503 73 I N 2.684 123.351 120.570 0.162 0.000 2.321 73 I HA 0.271 4.574 4.170 0.223 0.000 0.291 73 I C -0.053 176.051 176.117 -0.021 0.000 0.998 73 I CA -0.893 60.467 61.300 0.099 0.000 1.227 73 I CB 1.599 39.665 38.000 0.111 0.000 1.368 73 I HN 0.086 nan 8.210 nan 0.000 0.466 74 V N 7.362 127.180 119.914 -0.161 0.000 2.472 74 V HA 0.406 4.660 4.120 0.223 0.000 0.290 74 V C 0.160 176.195 176.094 -0.099 0.000 1.037 74 V CA -0.608 61.564 62.300 -0.212 0.000 0.908 74 V CB 1.850 33.351 31.823 -0.537 0.000 0.985 74 V HN 0.471 nan 8.190 nan 0.000 0.454 75 L N 3.885 125.085 121.223 -0.039 0.000 2.295 75 L HA 0.780 5.253 4.340 0.223 0.000 0.285 75 L C -0.001 176.872 176.870 0.005 0.000 1.035 75 L CA 0.025 54.860 54.840 -0.008 0.000 0.806 75 L CB 1.689 43.755 42.059 0.012 0.000 1.214 75 L HN 0.743 nan 8.230 nan 0.000 0.426 76 S N 1.847 117.552 115.700 0.008 0.000 2.560 76 S HA 0.389 4.993 4.470 0.223 0.000 0.283 76 S C -0.005 174.608 174.600 0.022 0.000 1.141 76 S CA -0.725 57.491 58.200 0.027 0.000 0.902 76 S CB 1.612 64.834 63.200 0.036 0.000 1.104 76 S HN 0.731 nan 8.310 nan 0.000 0.454 77 R N 2.002 122.518 120.500 0.027 0.000 2.237 77 R HA 0.218 4.692 4.340 0.223 0.000 0.195 77 R C 1.297 177.610 176.300 0.021 0.000 0.956 77 R CA 0.466 56.579 56.100 0.021 0.000 1.029 77 R CB 0.162 30.475 30.300 0.021 0.000 0.972 77 R HN 0.664 nan 8.270 nan 0.000 0.493 78 E N 0.798 121.015 120.200 0.028 0.000 2.102 78 E HA 0.065 4.549 4.350 0.223 0.000 0.190 78 E C 0.251 176.867 176.600 0.026 0.000 0.971 78 E CA 0.222 56.638 56.400 0.025 0.000 0.821 78 E CB 0.243 29.959 29.700 0.027 0.000 0.777 78 E HN 0.121 nan 8.360 nan 0.000 0.460 79 L N 1.469 122.713 121.223 0.036 0.000 2.426 79 L HA 0.054 4.528 4.340 0.223 0.000 0.271 79 L C 0.899 177.780 176.870 0.018 0.000 1.169 79 L CA 0.043 54.903 54.840 0.034 0.000 0.836 79 L CB 0.500 42.586 42.059 0.046 0.000 1.112 79 L HN -0.100 nan 8.230 nan 0.000 0.465 80 K N 0.772 121.181 120.400 0.014 0.000 2.402 80 K HA 0.213 4.666 4.320 0.223 0.000 0.203 80 K C -0.296 176.306 176.600 0.004 0.000 1.077 80 K CA 0.149 56.441 56.287 0.009 0.000 1.051 80 K CB 0.595 33.100 32.500 0.009 0.000 0.907 80 K HN 0.514 nan 8.250 nan 0.000 0.554 81 E N 0.699 120.900 120.200 0.001 0.000 2.292 81 E HA 0.326 4.810 4.350 0.223 0.000 0.272 81 E C -2.669 173.913 176.600 -0.029 0.000 0.881 81 E CA -2.538 53.856 56.400 -0.009 0.000 0.754 81 E CB 1.616 31.315 29.700 -0.001 0.000 1.201 81 E HN -0.222 nan 8.360 nan 0.000 0.425 82 P HA 0.102 nan 4.420 nan 0.000 0.265 82 P C -2.458 174.770 177.300 -0.120 0.000 1.193 82 P CA -0.695 62.330 63.100 -0.126 0.000 0.765 82 P CB 0.069 31.680 31.700 -0.148 0.000 0.823 83 P HA 0.148 nan 4.420 nan 0.000 0.275 83 P C -0.219 177.060 177.300 -0.036 0.000 1.228 83 P CA -0.464 62.602 63.100 -0.056 0.000 0.786 83 P CB 0.615 32.263 31.700 -0.088 0.000 0.927 84 R N 2.025 122.571 120.500 0.077 0.000 2.486 84 R HA 0.132 4.605 4.340 0.223 0.000 0.304 84 R C 1.424 177.802 176.300 0.130 0.000 0.913 84 R CA 2.008 58.151 56.100 0.073 0.000 1.124 84 R CB -1.517 28.839 30.300 0.093 0.000 0.891 84 R HN 0.891 nan 8.270 nan 0.000 0.410 85 G N 2.127 110.944 108.800 0.028 0.000 2.279 85 G HA2 -0.248 3.846 3.960 0.223 0.000 0.223 85 G HA3 -0.248 3.846 3.960 0.223 0.000 0.223 85 G C 0.126 174.938 174.900 -0.146 0.000 1.015 85 G CA -0.018 45.107 45.100 0.041 0.000 0.621 85 G HN 1.033 nan 8.290 nan 0.000 0.506 86 A N 1.194 123.836 122.820 -0.297 0.000 2.451 86 A HA 0.571 5.024 4.320 0.223 0.000 0.266 86 A C 1.279 178.591 177.584 -0.453 0.000 1.119 86 A CA 0.728 52.404 52.037 -0.602 0.000 0.786 86 A CB -0.059 18.452 19.000 -0.816 0.000 1.061 86 A HN 0.443 nan 8.150 nan 0.000 0.503 87 H N 2.297 121.214 119.070 -0.255 0.000 2.270 87 H HA -0.006 4.687 4.556 0.228 0.000 0.299 87 H C -0.209 174.713 175.328 -0.678 0.000 1.077 87 H CA 1.617 57.416 56.048 -0.416 0.000 1.294 87 H CB -0.075 29.517 29.762 -0.284 0.000 1.371 87 H HN 0.664 nan 8.280 nan 0.000 0.491 88 F N -0.615 119.335 119.950 -0.000 0.000 2.593 88 F HA 0.434 5.085 4.527 0.207 0.000 0.320 88 F C -0.113 175.613 175.800 -0.123 0.000 1.060 88 F CA -0.910 57.062 58.000 -0.046 0.000 0.940 88 F CB 2.418 41.410 39.000 -0.013 0.000 1.268 88 F HN -0.145 nan 8.300 nan 0.000 0.475 89 L N 2.230 123.519 121.223 0.111 0.000 2.409 89 L HA 0.881 5.355 4.340 0.223 0.000 0.272 89 L C -1.511 175.379 176.870 0.033 0.000 0.980 89 L CA -0.422 54.415 54.840 -0.005 0.000 0.826 89 L CB 1.033 43.063 42.059 -0.048 0.000 1.268 89 L HN 0.759 nan 8.230 nan 0.000 0.407 90 A N 4.435 127.260 122.820 0.008 0.000 2.386 90 A HA 0.431 4.884 4.320 0.223 0.000 0.311 90 A C 0.503 178.088 177.584 0.002 0.000 1.068 90 A CA -0.594 51.447 52.037 0.007 0.000 0.743 90 A CB 1.539 20.538 19.000 -0.002 0.000 1.258 90 A HN 0.861 nan 8.150 nan 0.000 0.429 91 K N 0.597 121.000 120.400 0.004 0.000 2.365 91 K HA 0.023 4.477 4.320 0.223 0.000 0.199 91 K C 0.293 176.898 176.600 0.008 0.000 1.045 91 K CA 1.425 57.716 56.287 0.007 0.000 0.962 91 K CB -0.078 32.426 32.500 0.007 0.000 0.759 91 K HN 0.940 nan 8.250 nan 0.000 0.469 92 S N -1.971 113.733 115.700 0.006 0.000 2.627 92 S HA 0.071 4.674 4.470 0.223 0.000 0.268 92 S C 0.101 174.706 174.600 0.008 0.000 1.130 92 S CA -0.941 57.265 58.200 0.010 0.000 0.819 92 S CB 0.475 63.681 63.200 0.009 0.000 1.100 92 S HN -0.009 nan 8.310 nan 0.000 0.465 93 L N 1.132 122.363 121.223 0.014 0.000 2.265 93 L HA 0.084 4.558 4.340 0.223 0.000 0.215 93 L C 1.379 178.254 176.870 0.007 0.000 1.117 93 L CA 2.163 57.013 54.840 0.016 0.000 0.782 93 L CB -1.071 41.005 42.059 0.028 0.000 0.914 93 L HN 0.820 nan 8.230 nan 0.000 0.441 94 D N -1.034 119.368 120.400 0.004 0.000 2.120 94 D HA -0.139 4.634 4.640 0.223 0.000 0.202 94 D C 1.747 178.039 176.300 -0.013 0.000 0.972 94 D CA 1.119 55.117 54.000 -0.003 0.000 0.837 94 D CB -0.065 40.736 40.800 0.000 0.000 0.989 94 D HN 0.259 nan 8.370 nan 0.000 0.469 95 D N -0.009 120.383 120.400 -0.012 0.000 2.133 95 D HA -0.155 4.618 4.640 0.223 0.000 0.195 95 D C 1.913 178.188 176.300 -0.041 0.000 0.997 95 D CA 1.445 55.432 54.000 -0.022 0.000 0.840 95 D CB -0.214 40.578 40.800 -0.013 0.000 0.947 95 D HN 0.181 nan 8.370 nan 0.000 0.452 96 A N -0.147 122.653 122.820 -0.034 0.000 1.872 96 A HA -0.044 4.409 4.320 0.223 0.000 0.214 96 A C 2.303 179.852 177.584 -0.058 0.000 1.187 96 A CA 0.719 52.727 52.037 -0.050 0.000 0.614 96 A CB -0.683 18.305 19.000 -0.020 0.000 0.826 96 A HN 0.238 nan 8.150 nan 0.000 0.442 97 L N -1.229 119.974 121.223 -0.033 0.000 2.201 97 L HA -0.127 4.347 4.340 0.223 0.000 0.212 97 L C 2.649 179.493 176.870 -0.043 0.000 1.105 97 L CA 0.965 55.786 54.840 -0.031 0.000 0.775 97 L CB -0.261 41.791 42.059 -0.012 0.000 0.913 97 L HN 0.223 nan 8.230 nan 0.000 0.440 98 R N -0.655 119.817 120.500 -0.046 0.000 2.161 98 R HA -0.033 4.440 4.340 0.223 0.000 0.213 98 R C 1.842 178.097 176.300 -0.075 0.000 1.055 98 R CA 0.529 56.600 56.100 -0.048 0.000 0.996 98 R CB -0.591 29.688 30.300 -0.036 0.000 0.901 98 R HN 0.146 nan 8.270 nan 0.000 0.456 99 L N 0.411 121.569 121.223 -0.108 0.000 2.072 99 L HA 0.052 4.525 4.340 0.223 0.000 0.205 99 L C 1.619 178.373 176.870 -0.195 0.000 1.079 99 L CA 1.653 56.388 54.840 -0.175 0.000 0.752 99 L CB -0.392 41.512 42.059 -0.258 0.000 0.906 99 L HN 0.115 nan 8.230 nan 0.000 0.436 100 I N -0.233 120.238 120.570 -0.165 0.000 2.454 100 I HA -0.200 4.104 4.170 0.223 0.000 0.254 100 I C 1.723 177.787 176.117 -0.089 0.000 1.156 100 I CA 0.972 62.192 61.300 -0.133 0.000 1.433 100 I CB -0.236 37.710 38.000 -0.089 0.000 1.082 100 I HN 0.292 nan 8.210 nan 0.000 0.432 101 E N 0.485 120.642 120.200 -0.073 0.000 2.437 101 E HA 0.026 4.510 4.350 0.223 0.000 0.189 101 E C 0.218 176.789 176.600 -0.047 0.000 1.054 101 E CA 0.013 56.384 56.400 -0.049 0.000 0.874 101 E CB 0.084 29.763 29.700 -0.035 0.000 1.011 101 E HN 0.240 nan 8.360 nan 0.000 0.474 102 Q N 0.120 119.882 119.800 -0.064 0.000 2.314 102 Q HA 0.089 4.563 4.340 0.223 0.000 0.258 102 Q C -1.743 174.235 176.000 -0.037 0.000 0.954 102 Q CA -1.713 54.059 55.803 -0.051 0.000 0.890 102 Q CB 0.726 29.424 28.738 -0.068 0.000 1.210 102 Q HN 0.025 nan 8.270 nan 0.000 0.410 103 P HA -0.273 nan 4.420 nan 0.000 0.217 103 P C 0.654 177.948 177.300 -0.010 0.000 1.158 103 P CA 1.865 64.957 63.100 -0.014 0.000 0.887 103 P CB 0.248 31.942 31.700 -0.009 0.000 0.792 104 E N -1.264 118.931 120.200 -0.008 0.000 2.160 104 E HA -0.163 4.321 4.350 0.223 0.000 0.195 104 E C 1.770 178.373 176.600 0.004 0.000 0.991 104 E CA 0.880 57.282 56.400 0.004 0.000 0.810 104 E CB -0.674 29.033 29.700 0.012 0.000 0.742 104 E HN 0.191 nan 8.360 nan 0.000 0.466 105 L N 0.638 121.850 121.223 -0.018 0.000 2.187 105 L HA 0.132 4.606 4.340 0.223 0.000 0.197 105 L C 2.609 179.468 176.870 -0.019 0.000 1.090 105 L CA 1.369 56.194 54.840 -0.025 0.000 0.781 105 L CB -1.535 40.471 42.059 -0.089 0.000 0.956 105 L HN 0.158 nan 8.230 nan 0.000 0.463 106 A N -0.139 122.665 122.820 -0.027 0.000 2.023 106 A HA -0.341 4.112 4.320 0.223 0.000 0.223 106 A C 2.539 180.118 177.584 -0.008 0.000 1.180 106 A CA 2.418 54.444 52.037 -0.018 0.000 0.659 106 A CB -0.936 18.053 19.000 -0.018 0.000 0.817 106 A HN 0.522 nan 8.150 nan 0.000 0.466 107 S N 0.080 115.777 115.700 -0.005 0.000 2.442 107 S HA -0.156 4.448 4.470 0.223 0.000 0.236 107 S C 1.506 176.108 174.600 0.002 0.000 1.007 107 S CA 1.554 59.754 58.200 -0.000 0.000 0.965 107 S CB -0.295 62.906 63.200 0.002 0.000 0.773 107 S HN 0.800 nan 8.310 nan 0.000 0.504 108 K N -0.094 120.307 120.400 0.002 0.000 2.501 108 K HA 0.390 4.844 4.320 0.223 0.000 0.204 108 K C -0.558 176.044 176.600 0.004 0.000 1.067 108 K CA -0.317 55.972 56.287 0.004 0.000 1.060 108 K CB 0.748 33.251 32.500 0.006 0.000 0.873 108 K HN 0.208 nan 8.250 nan 0.000 0.540 109 V N 1.602 121.518 119.914 0.004 0.000 2.555 109 V HA 0.118 4.372 4.120 0.223 0.000 0.302 109 V C -0.222 175.879 176.094 0.012 0.000 1.038 109 V CA -0.436 61.869 62.300 0.009 0.000 0.887 109 V CB 1.811 33.635 31.823 0.002 0.000 0.991 109 V HN 0.200 nan 8.190 nan 0.000 0.434 110 D N 3.033 123.447 120.400 0.024 0.000 2.733 110 D HA 0.297 5.071 4.640 0.223 0.000 0.262 110 D C 0.489 176.803 176.300 0.023 0.000 1.497 110 D CA 0.567 54.583 54.000 0.027 0.000 1.101 110 D CB 0.299 41.122 40.800 0.038 0.000 1.014 110 D HN 0.452 nan 8.370 nan 0.000 0.319 111 M N 0.742 120.374 119.600 0.053 0.000 2.367 111 M HA 0.422 5.035 4.480 0.223 0.000 0.339 111 M C -0.888 175.403 176.300 -0.016 0.000 1.177 111 M CA -0.862 54.434 55.300 -0.007 0.000 1.068 111 M CB 2.641 35.273 32.600 0.053 0.000 1.602 111 M HN -0.164 nan 8.290 nan 0.000 0.457 112 V N 1.776 121.581 119.914 -0.182 0.000 2.417 112 V HA 0.386 4.639 4.120 0.223 0.000 0.291 112 V C -1.433 174.479 176.094 -0.303 0.000 1.024 112 V CA -0.486 61.751 62.300 -0.106 0.000 0.861 112 V CB 1.207 32.991 31.823 -0.065 0.000 0.985 112 V HN 0.771 nan 8.190 nan 0.000 0.436 113 W N 4.939 126.243 121.300 0.007 0.000 2.532 113 W HA 0.645 5.272 4.660 -0.055 0.000 0.321 113 W C -0.491 176.081 176.519 0.088 0.000 1.037 113 W CA -0.687 56.673 57.345 0.025 0.000 1.220 113 W CB 1.338 30.771 29.460 -0.046 0.000 1.361 113 W HN 0.247 nan 8.180 nan 0.000 0.468 114 I N 5.012 125.771 120.570 0.316 0.000 2.325 114 I HA 0.104 4.407 4.170 0.223 0.000 0.291 114 I C 0.841 177.204 176.117 0.410 0.000 1.019 114 I CA -0.414 61.062 61.300 0.293 0.000 1.302 114 I CB 0.788 38.962 38.000 0.290 0.000 1.401 114 I HN 0.539 nan 8.210 nan 0.000 0.485 115 V N 3.041 123.147 119.914 0.321 0.000 3.432 115 V HA 0.665 4.918 4.120 0.223 0.000 0.298 115 V C 0.408 176.624 176.094 0.203 0.000 1.464 115 V CA 0.219 62.755 62.300 0.393 0.000 1.046 115 V CB 0.650 32.761 31.823 0.480 0.000 0.887 115 V HN 0.782 nan 8.190 nan 0.000 0.441 116 G N -1.007 107.754 108.800 -0.065 0.000 2.728 116 G HA2 0.665 4.759 3.960 0.223 0.000 0.294 116 G HA3 0.665 4.759 3.960 0.223 0.000 0.294 116 G C -0.297 174.412 174.900 -0.319 0.000 1.398 116 G CA 0.031 45.019 45.100 -0.187 0.000 1.183 116 G HN 1.484 nan 8.290 nan 0.000 0.578 117 G N 0.391 108.942 108.800 -0.416 0.000 3.088 117 G HA2 0.356 4.450 3.960 0.223 0.000 0.620 117 G HA3 0.356 4.450 3.960 0.223 0.000 0.620 117 G C 0.616 175.385 174.900 -0.219 0.000 1.375 117 G CA 0.266 45.225 45.100 -0.234 0.000 1.016 117 G HN 1.293 nan 8.290 nan 0.000 0.590 118 S N 0.933 116.684 115.700 0.085 0.000 2.383 118 S HA -0.133 4.470 4.470 0.223 0.000 0.227 118 S C 2.738 177.447 174.600 0.183 0.000 1.026 118 S CA 1.987 60.359 58.200 0.287 0.000 0.981 118 S CB -0.224 63.121 63.200 0.241 0.000 0.818 118 S HN 1.497 nan 8.310 nan 0.000 0.472 119 S N 2.058 117.812 115.700 0.090 0.000 2.368 119 S HA -0.053 4.551 4.470 0.223 0.000 0.224 119 S C 1.966 176.603 174.600 0.061 0.000 1.029 119 S CA 1.137 59.378 58.200 0.069 0.000 0.988 119 S CB -0.867 62.362 63.200 0.049 0.000 0.838 119 S HN 0.351 nan 8.310 nan 0.000 0.462 120 V N 0.899 120.820 119.914 0.012 0.000 2.358 120 V HA -0.166 4.087 4.120 0.223 0.000 0.246 120 V C 2.192 178.353 176.094 0.112 0.000 1.047 120 V CA 1.583 63.891 62.300 0.013 0.000 1.035 120 V CB -1.203 30.581 31.823 -0.066 0.000 0.658 120 V HN 0.490 nan 8.190 nan 0.000 0.452 121 Y N 0.577 120.969 120.300 0.153 0.000 2.097 121 Y HA -0.345 4.334 4.550 0.215 0.000 0.282 121 Y C 2.918 178.861 175.900 0.072 0.000 1.152 121 Y CA 1.833 60.042 58.100 0.182 0.000 1.136 121 Y CB -0.321 38.327 38.460 0.313 0.000 0.975 121 Y HN 0.236 nan 8.280 nan 0.000 0.498 122 Q N 0.059 119.979 119.800 0.201 0.000 2.045 122 Q HA -0.274 4.199 4.340 0.223 0.000 0.206 122 Q C 2.201 178.248 176.000 0.078 0.000 0.991 122 Q CA 1.994 57.843 55.803 0.077 0.000 0.851 122 Q CB -0.247 28.524 28.738 0.055 0.000 0.911 122 Q HN 0.479 nan 8.270 nan 0.000 0.418 123 E N -0.331 119.920 120.200 0.084 0.000 2.204 123 E HA -0.153 4.331 4.350 0.223 0.000 0.194 123 E C 1.799 178.448 176.600 0.081 0.000 0.989 123 E CA 0.659 57.099 56.400 0.068 0.000 0.824 123 E CB 0.030 29.763 29.700 0.055 0.000 0.756 123 E HN 0.368 nan 8.360 nan 0.000 0.477 124 A N 0.686 123.576 122.820 0.117 0.000 1.873 124 A HA -0.156 4.297 4.320 0.223 0.000 0.215 124 A C 2.100 179.761 177.584 0.127 0.000 1.186 124 A CA 1.262 53.376 52.037 0.129 0.000 0.616 124 A CB -0.352 18.761 19.000 0.189 0.000 0.823 124 A HN 0.210 nan 8.150 nan 0.000 0.442 125 M N -0.422 119.262 119.600 0.141 0.000 2.254 125 M HA -0.042 4.571 4.480 0.223 0.000 0.265 125 M C 0.462 176.822 176.300 0.100 0.000 1.066 125 M CA 0.707 56.097 55.300 0.151 0.000 1.123 125 M CB -0.364 32.317 32.600 0.134 0.000 1.388 125 M HN 0.197 nan 8.290 nan 0.000 0.425 126 N N 2.695 121.437 118.700 0.069 0.000 2.715 126 N HA 0.004 4.877 4.740 0.223 0.000 0.254 126 N C -0.702 174.830 175.510 0.036 0.000 1.306 126 N CA 0.241 53.317 53.050 0.044 0.000 0.956 126 N CB -0.292 38.215 38.487 0.035 0.000 1.296 126 N HN 0.458 nan 8.380 nan 0.000 0.512 127 Q N -1.923 117.899 119.800 0.038 0.000 2.443 127 Q HA 0.393 4.867 4.340 0.223 0.000 0.258 127 Q C -3.239 172.774 176.000 0.021 0.000 0.967 127 Q CA -1.543 54.276 55.803 0.027 0.000 0.951 127 Q CB 0.941 29.697 28.738 0.030 0.000 1.459 127 Q HN -0.142 nan 8.270 nan 0.000 0.415 128 P HA 0.343 nan 4.420 nan 0.000 0.266 128 P C -0.117 177.193 177.300 0.016 0.000 1.180 128 P CA 1.519 64.621 63.100 0.003 0.000 0.765 128 P CB 0.373 32.073 31.700 0.000 0.000 0.806 129 G N 0.231 109.044 108.800 0.020 0.000 2.334 129 G HA2 0.061 4.155 3.960 0.223 0.000 0.566 129 G HA3 0.061 4.155 3.960 0.223 0.000 0.566 129 G C -1.529 173.426 174.900 0.093 0.000 1.413 129 G CA -0.950 44.179 45.100 0.050 0.000 0.993 129 G HN 0.706 nan 8.290 nan 0.000 0.642 130 H N 0.055 119.122 119.070 -0.005 0.000 3.145 130 H HA 0.560 5.254 4.556 0.229 0.000 0.263 130 H C -0.233 175.108 175.328 0.022 0.000 1.057 130 H CA 0.048 56.097 56.048 0.002 0.000 1.477 130 H CB 0.538 30.304 29.762 0.007 0.000 1.529 130 H HN 0.682 nan 8.280 nan 0.000 0.508 131 L N 5.687 126.933 121.223 0.040 0.000 2.362 131 L HA 0.560 5.034 4.340 0.223 0.000 0.271 131 L C -0.838 176.061 176.870 0.049 0.000 1.002 131 L CA -0.517 54.327 54.840 0.006 0.000 0.818 131 L CB 1.353 43.488 42.059 0.127 0.000 1.298 131 L HN 0.665 nan 8.230 nan 0.000 0.420 132 R N 4.910 125.408 120.500 -0.003 0.000 2.621 132 R HA 0.684 5.157 4.340 0.223 0.000 0.292 132 R C -1.583 174.747 176.300 0.050 0.000 0.969 132 R CA -0.772 55.319 56.100 -0.016 0.000 0.887 132 R CB 1.881 32.095 30.300 -0.143 0.000 1.180 132 R HN 0.562 nan 8.270 nan 0.000 0.450 133 L N 3.703 124.917 121.223 -0.015 0.000 2.305 133 L HA 0.495 4.969 4.340 0.223 0.000 0.284 133 L C -1.009 175.839 176.870 -0.036 0.000 1.013 133 L CA -0.609 54.270 54.840 0.065 0.000 0.819 133 L CB 1.031 43.094 42.059 0.007 0.000 1.227 133 L HN 0.455 nan 8.230 nan 0.000 0.417 134 F N 3.177 123.208 119.950 0.134 0.000 2.332 134 F HA 0.409 5.089 4.527 0.255 0.000 0.368 134 F C 0.113 176.007 175.800 0.157 0.000 1.110 134 F CA -0.692 57.412 58.000 0.174 0.000 1.087 134 F CB 1.444 40.615 39.000 0.287 0.000 1.235 134 F HN 0.030 nan 8.300 nan 0.000 0.470 135 V N 2.465 122.524 119.914 0.242 0.000 2.435 135 V HA 0.407 4.660 4.120 0.223 0.000 0.290 135 V C 0.062 176.242 176.094 0.144 0.000 1.030 135 V CA -0.692 61.682 62.300 0.125 0.000 0.881 135 V CB 1.719 33.610 31.823 0.114 0.000 0.983 135 V HN 0.654 nan 8.190 nan 0.000 0.445 136 T N 5.580 120.176 114.554 0.070 0.000 2.753 136 T HA 0.344 4.828 4.350 0.223 0.000 0.297 136 T C 0.184 174.833 174.700 -0.085 0.000 0.981 136 T CA -0.562 61.565 62.100 0.045 0.000 0.956 136 T CB 0.268 69.134 68.868 -0.003 0.000 0.936 136 T HN 0.377 nan 8.240 nan 0.000 0.463 137 R N 3.639 124.101 120.500 -0.064 0.000 2.248 137 R HA 0.231 4.705 4.340 0.223 0.000 0.337 137 R C -0.119 176.125 176.300 -0.094 0.000 1.106 137 R CA -0.594 55.461 56.100 -0.075 0.000 0.959 137 R CB 0.038 30.315 30.300 -0.039 0.000 1.075 137 R HN 0.535 nan 8.270 nan 0.000 0.480 138 I N 5.195 125.662 120.570 -0.172 0.000 2.389 138 I HA 0.048 4.351 4.170 0.223 0.000 0.295 138 I C 1.180 177.276 176.117 -0.035 0.000 1.117 138 I CA 0.014 61.217 61.300 -0.163 0.000 1.317 138 I CB 0.058 37.819 38.000 -0.399 0.000 1.431 138 I HN 0.374 nan 8.210 nan 0.000 0.521 139 M N 6.591 126.179 119.600 -0.019 0.000 3.705 139 M HA 0.104 4.718 4.480 0.223 0.000 0.191 139 M C 0.143 176.429 176.300 -0.023 0.000 1.570 139 M CA 0.510 55.794 55.300 -0.026 0.000 1.714 139 M CB -0.581 31.986 32.600 -0.054 0.000 1.148 139 M HN 0.598 nan 8.290 nan 0.000 0.547 140 Q N -0.038 119.752 119.800 -0.015 0.000 2.617 140 Q HA 0.253 4.727 4.340 0.223 0.000 0.270 140 Q C -1.616 174.277 176.000 -0.178 0.000 0.967 140 Q CA -0.648 55.081 55.803 -0.123 0.000 0.887 140 Q CB 1.772 30.410 28.738 -0.167 0.000 1.516 140 Q HN 0.377 nan 8.270 nan 0.000 0.395 141 E N 2.427 122.461 120.200 -0.276 0.000 2.259 141 E HA 0.417 4.900 4.350 0.223 0.000 0.281 141 E C -1.068 175.280 176.600 -0.420 0.000 1.027 141 E CA -0.045 56.243 56.400 -0.187 0.000 0.838 141 E CB 0.768 30.416 29.700 -0.088 0.000 1.066 141 E HN 0.356 nan 8.360 nan 0.000 0.401 142 F N 0.623 120.641 119.950 0.114 0.000 2.620 142 F HA 0.224 4.886 4.527 0.224 0.000 0.320 142 F C 0.348 176.195 175.800 0.079 0.000 1.069 142 F CA -0.923 57.142 58.000 0.108 0.000 0.953 142 F CB 1.520 40.624 39.000 0.175 0.000 1.322 142 F HN 0.310 nan 8.300 nan 0.000 0.479 143 E N 1.165 121.517 120.200 0.254 0.000 2.200 143 E HA 0.509 4.993 4.350 0.223 0.000 0.283 143 E C -1.333 175.300 176.600 0.056 0.000 1.015 143 E CA -0.176 56.313 56.400 0.149 0.000 0.819 143 E CB 0.845 30.612 29.700 0.112 0.000 1.081 143 E HN 0.593 nan 8.360 nan 0.000 0.397 144 S N 3.748 119.433 115.700 -0.024 0.000 2.536 144 S HA 0.214 4.817 4.470 0.223 0.000 0.298 144 S C -0.017 174.444 174.600 -0.232 0.000 1.083 144 S CA -0.934 57.090 58.200 -0.293 0.000 0.995 144 S CB 1.751 64.525 63.200 -0.710 0.000 1.058 144 S HN 0.590 nan 8.310 nan 0.000 0.488 145 D N 1.579 121.868 120.400 -0.184 0.000 2.121 145 D HA -0.020 4.753 4.640 0.223 0.000 0.209 145 D C 1.079 177.416 176.300 0.061 0.000 0.981 145 D CA 1.191 55.192 54.000 0.001 0.000 0.875 145 D CB -0.106 40.683 40.800 -0.018 0.000 1.016 145 D HN 0.533 nan 8.370 nan 0.000 0.452 146 T N -0.870 113.645 114.554 -0.066 0.000 2.874 146 T HA 0.396 4.879 4.350 0.223 0.000 0.281 146 T C -0.551 174.053 174.700 -0.159 0.000 0.994 146 T CA -0.372 61.771 62.100 0.071 0.000 1.015 146 T CB 0.405 69.314 68.868 0.069 0.000 1.028 146 T HN -0.164 nan 8.240 nan 0.000 0.523 147 F N 0.669 120.704 119.950 0.142 0.000 2.849 147 F HA 0.712 5.372 4.527 0.223 0.000 0.341 147 F C -0.857 175.107 175.800 0.274 0.000 1.185 147 F CA -1.280 56.831 58.000 0.184 0.000 1.007 147 F CB 1.210 40.289 39.000 0.131 0.000 1.454 147 F HN 0.557 nan 8.300 nan 0.000 0.518 148 F N 2.026 122.155 119.950 0.300 0.000 2.529 148 F HA 0.678 5.338 4.527 0.221 0.000 0.320 148 F C -2.566 173.293 175.800 0.099 0.000 1.118 148 F CA -2.855 55.237 58.000 0.154 0.000 0.915 148 F CB 1.322 40.350 39.000 0.046 0.000 1.161 148 F HN 0.107 nan 8.300 nan 0.000 0.445 149 P HA -0.003 nan 4.420 nan 0.000 0.266 149 P C -1.266 175.807 177.300 -0.377 0.000 1.186 149 P CA 0.191 63.001 63.100 -0.482 0.000 0.767 149 P CB 0.306 31.664 31.700 -0.571 0.000 0.820 150 E N 2.241 122.335 120.200 -0.176 0.000 2.383 150 E HA 0.257 4.740 4.350 0.223 0.000 0.264 150 E C -0.561 175.953 176.600 -0.142 0.000 1.050 150 E CA -0.064 56.275 56.400 -0.102 0.000 0.896 150 E CB 0.158 29.825 29.700 -0.055 0.000 0.982 150 E HN 0.269 nan 8.360 nan 0.000 0.424 151 I N 2.233 122.717 120.570 -0.145 0.000 2.291 151 I HA 0.103 4.406 4.170 0.223 0.000 0.290 151 I C -0.178 175.897 176.117 -0.071 0.000 1.050 151 I CA -0.803 60.370 61.300 -0.211 0.000 1.245 151 I CB 0.726 38.460 38.000 -0.444 0.000 1.405 151 I HN 0.554 nan 8.210 nan 0.000 0.478 152 D N 7.312 127.740 120.400 0.047 0.000 2.349 152 D HA 0.056 4.830 4.640 0.223 0.000 0.266 152 D C 0.951 177.339 176.300 0.148 0.000 1.293 152 D CA 0.137 54.193 54.000 0.093 0.000 0.926 152 D CB 0.841 41.706 40.800 0.107 0.000 1.090 152 D HN 0.440 nan 8.370 nan 0.000 0.502 153 L N 2.878 124.158 121.223 0.095 0.000 2.675 153 L HA 0.124 4.597 4.340 0.223 0.000 0.238 153 L C 1.932 178.867 176.870 0.107 0.000 1.155 153 L CA 0.291 55.206 54.840 0.124 0.000 0.881 153 L CB -0.124 41.995 42.059 0.100 0.000 1.008 153 L HN 0.436 nan 8.230 nan 0.000 0.443 154 G N -0.467 108.384 108.800 0.085 0.000 2.833 154 G HA2 -0.070 4.023 3.960 0.223 0.000 0.210 154 G HA3 -0.070 4.023 3.960 0.223 0.000 0.210 154 G C 1.607 176.526 174.900 0.033 0.000 1.139 154 G CA -0.128 45.003 45.100 0.051 0.000 0.771 154 G HN 0.203 nan 8.290 nan 0.000 0.535 155 K N -1.086 119.342 120.400 0.045 0.000 2.313 155 K HA 0.252 4.705 4.320 0.223 0.000 0.197 155 K C -0.477 176.021 176.600 -0.170 0.000 1.061 155 K CA -0.036 56.208 56.287 -0.073 0.000 0.980 155 K CB 0.281 32.721 32.500 -0.100 0.000 0.888 155 K HN 0.255 nan 8.250 nan 0.000 0.502 156 Y N 1.332 121.660 120.300 0.047 0.000 2.509 156 Y HA 0.279 4.960 4.550 0.219 0.000 0.341 156 Y C -0.562 175.411 175.900 0.123 0.000 1.038 156 Y CA -0.982 57.170 58.100 0.088 0.000 1.089 156 Y CB 1.470 39.989 38.460 0.097 0.000 1.241 156 Y HN -0.158 nan 8.280 nan 0.000 0.468 157 K N 2.619 123.198 120.400 0.299 0.000 2.324 157 K HA 0.518 4.971 4.320 0.223 0.000 0.253 157 K C -1.455 175.247 176.600 0.170 0.000 0.932 157 K CA -0.890 55.516 56.287 0.200 0.000 0.799 157 K CB 2.158 34.723 32.500 0.108 0.000 1.154 157 K HN 0.569 nan 8.250 nan 0.000 0.425 158 L N 5.258 126.535 121.223 0.090 0.000 2.361 158 L HA 0.227 4.701 4.340 0.223 0.000 0.278 158 L C -0.758 176.037 176.870 -0.126 0.000 1.113 158 L CA -0.236 54.506 54.840 -0.163 0.000 0.849 158 L CB 0.168 42.151 42.059 -0.127 0.000 1.155 158 L HN 0.764 nan 8.230 nan 0.000 0.452 159 L N 8.797 129.909 121.223 -0.184 0.000 2.369 159 L HA 0.208 4.681 4.340 0.223 0.000 0.279 159 L C -0.826 176.011 176.870 -0.055 0.000 1.108 159 L CA -1.342 53.457 54.840 -0.068 0.000 0.852 159 L CB 0.654 42.696 42.059 -0.029 0.000 1.169 159 L HN 0.531 nan 8.230 nan 0.000 0.452 160 P HA -0.172 nan 4.420 nan 0.000 0.216 160 P C -0.112 177.200 177.300 0.019 0.000 1.150 160 P CA 1.380 64.477 63.100 -0.005 0.000 0.843 160 P CB 0.270 31.975 31.700 0.008 0.000 0.787 161 E N -2.528 117.704 120.200 0.053 0.000 2.390 161 E HA 0.494 4.978 4.350 0.223 0.000 0.277 161 E C -1.787 174.918 176.600 0.175 0.000 0.939 161 E CA -1.092 55.365 56.400 0.095 0.000 0.769 161 E CB 1.513 31.252 29.700 0.066 0.000 1.251 161 E HN -0.045 nan 8.360 nan 0.000 0.450 162 Y N 1.632 121.960 120.300 0.048 0.000 2.470 162 Y HA 0.382 5.059 4.550 0.211 0.000 0.341 162 Y C -2.663 173.298 175.900 0.102 0.000 1.021 162 Y CA -2.019 56.125 58.100 0.073 0.000 1.025 162 Y CB 2.119 40.629 38.460 0.083 0.000 1.266 162 Y HN 0.461 nan 8.280 nan 0.000 0.448 163 P HA 0.188 nan 4.420 nan 0.000 0.266 163 P C 0.599 177.877 177.300 -0.038 0.000 1.195 163 P CA 1.536 64.522 63.100 -0.190 0.000 0.768 163 P CB 0.958 32.490 31.700 -0.280 0.000 0.838 164 G N 1.102 109.930 108.800 0.046 0.000 2.212 164 G HA2 -0.206 3.887 3.960 0.223 0.000 0.266 164 G HA3 -0.206 3.887 3.960 0.223 0.000 0.266 164 G C -0.051 174.954 174.900 0.175 0.000 0.978 164 G CA 0.133 45.288 45.100 0.092 0.000 0.632 164 G HN 0.598 nan 8.290 nan 0.000 0.537 165 V N 1.021 121.097 119.914 0.269 0.000 2.555 165 V HA 0.735 4.989 4.120 0.223 0.000 0.302 165 V C 0.180 176.443 176.094 0.281 0.000 1.038 165 V CA -0.888 61.617 62.300 0.341 0.000 0.887 165 V CB 1.752 33.863 31.823 0.481 0.000 0.991 165 V HN 0.256 nan 8.190 nan 0.000 0.434 166 L N 3.496 124.907 121.223 0.314 0.000 2.322 166 L HA 0.450 4.923 4.340 0.223 0.000 0.279 166 L C 1.024 178.053 176.870 0.264 0.000 1.036 166 L CA 0.442 55.435 54.840 0.255 0.000 0.807 166 L CB 2.086 44.285 42.059 0.233 0.000 1.226 166 L HN 0.792 nan 8.230 nan 0.000 0.433 167 S N -0.776 115.007 115.700 0.138 0.000 2.557 167 S HA 0.262 4.866 4.470 0.223 0.000 0.223 167 S C 0.257 174.848 174.600 -0.016 0.000 0.969 167 S CA -0.571 57.670 58.200 0.068 0.000 0.927 167 S CB -0.410 62.821 63.200 0.051 0.000 0.806 167 S HN 0.631 nan 8.310 nan 0.000 0.489 168 E N 1.493 121.677 120.200 -0.027 0.000 2.349 168 E HA 0.377 4.861 4.350 0.223 0.000 0.265 168 E C -0.560 175.930 176.600 -0.183 0.000 1.064 168 E CA -0.764 55.587 56.400 -0.082 0.000 0.886 168 E CB 1.022 30.689 29.700 -0.056 0.000 1.036 168 E HN 0.022 nan 8.360 nan 0.000 0.413 169 V N 2.428 122.222 119.914 -0.200 0.000 2.673 169 V HA -0.066 4.187 4.120 0.223 0.000 0.303 169 V C 0.191 176.049 176.094 -0.393 0.000 1.046 169 V CA 0.452 62.572 62.300 -0.300 0.000 1.126 169 V CB 0.751 32.438 31.823 -0.226 0.000 0.934 169 V HN 0.637 nan 8.190 nan 0.000 0.487 170 Q N 2.569 121.964 119.800 -0.675 0.000 2.359 170 Q HA 0.656 5.130 4.340 0.223 0.000 0.275 170 Q C -0.636 174.849 176.000 -0.859 0.000 1.082 170 Q CA -0.470 54.852 55.803 -0.800 0.000 0.849 170 Q CB 1.985 30.025 28.738 -1.163 0.000 1.377 170 Q HN 0.809 nan 8.270 nan 0.000 0.452 171 E N 0.949 120.836 120.200 -0.521 0.000 2.347 171 E HA 0.289 4.773 4.350 0.223 0.000 0.285 171 E C -1.774 174.816 176.600 -0.017 0.000 0.925 171 E CA -0.224 56.027 56.400 -0.248 0.000 0.779 171 E CB 1.520 31.124 29.700 -0.161 0.000 1.233 171 E HN 0.590 nan 8.360 nan 0.000 0.414 172 E N 3.359 123.635 120.200 0.126 0.000 2.308 172 E HA 0.233 4.716 4.350 0.223 0.000 0.275 172 E C -0.971 175.693 176.600 0.107 0.000 0.890 172 E CA -0.434 56.048 56.400 0.136 0.000 0.754 172 E CB 1.112 30.935 29.700 0.205 0.000 1.207 172 E HN 0.584 nan 8.360 nan 0.000 0.426 173 K N 2.111 122.558 120.400 0.078 0.000 3.016 173 K HA -0.284 4.169 4.320 0.223 0.000 0.262 173 K C 0.640 177.284 176.600 0.072 0.000 1.043 173 K CA 0.750 57.081 56.287 0.073 0.000 0.761 173 K CB -1.561 30.990 32.500 0.084 0.000 1.230 173 K HN 1.011 nan 8.250 nan 0.000 0.485 174 G N -0.211 108.622 108.800 0.055 0.000 2.184 174 G HA2 -0.313 3.780 3.960 0.223 0.000 0.264 174 G HA3 -0.313 3.780 3.960 0.223 0.000 0.264 174 G C 0.198 175.129 174.900 0.051 0.000 0.975 174 G CA 0.506 45.631 45.100 0.042 0.000 0.642 174 G HN 0.406 nan 8.290 nan 0.000 0.536 175 I N 1.195 121.817 120.570 0.087 0.000 2.321 175 I HA 0.324 4.628 4.170 0.223 0.000 0.291 175 I C 0.470 176.649 176.117 0.103 0.000 0.998 175 I CA -0.653 60.715 61.300 0.114 0.000 1.227 175 I CB 1.324 39.432 38.000 0.179 0.000 1.368 175 I HN -0.035 nan 8.210 nan 0.000 0.466 176 K N 6.628 127.040 120.400 0.020 0.000 2.144 176 K HA 0.595 5.048 4.320 0.223 0.000 0.270 176 K C -1.231 175.334 176.600 -0.059 0.000 1.005 176 K CA -0.465 55.755 56.287 -0.112 0.000 0.932 176 K CB 1.387 33.808 32.500 -0.132 0.000 1.021 176 K HN 0.514 nan 8.250 nan 0.000 0.462 177 Y N -1.521 118.638 120.300 -0.236 0.000 2.662 177 Y HA 0.442 5.126 4.550 0.223 0.000 0.334 177 Y C -1.661 173.976 175.900 -0.438 0.000 1.185 177 Y CA -1.532 56.379 58.100 -0.315 0.000 1.074 177 Y CB 1.115 39.356 38.460 -0.365 0.000 1.330 177 Y HN 0.579 nan 8.280 nan 0.000 0.458 178 K N 1.148 121.352 120.400 -0.328 0.000 2.532 178 K HA 0.671 5.124 4.320 0.223 0.000 0.265 178 K C -2.098 174.278 176.600 -0.373 0.000 0.948 178 K CA -0.821 55.158 56.287 -0.513 0.000 0.842 178 K CB 2.231 34.542 32.500 -0.314 0.000 1.392 178 K HN 0.596 nan 8.250 nan 0.000 0.436 179 F N 1.264 121.147 119.950 -0.111 0.000 2.396 179 F HA 0.358 5.025 4.527 0.233 0.000 0.343 179 F C 0.324 176.088 175.800 -0.059 0.000 1.104 179 F CA -0.393 57.527 58.000 -0.134 0.000 1.161 179 F CB 1.308 40.159 39.000 -0.249 0.000 1.146 179 F HN 0.440 nan 8.300 nan 0.000 0.522 180 E N 1.397 121.685 120.200 0.146 0.000 2.343 180 E HA 0.676 5.160 4.350 0.223 0.000 0.270 180 E C -1.528 174.980 176.600 -0.152 0.000 0.895 180 E CA -1.009 55.367 56.400 -0.040 0.000 0.767 180 E CB 3.201 32.875 29.700 -0.044 0.000 1.248 180 E HN 0.283 nan 8.360 nan 0.000 0.440 181 V N 2.490 122.140 119.914 -0.441 0.000 2.569 181 V HA 0.389 4.642 4.120 0.223 0.000 0.301 181 V C -1.425 174.264 176.094 -0.676 0.000 1.044 181 V CA -0.849 61.092 62.300 -0.598 0.000 0.874 181 V CB 0.724 32.101 31.823 -0.744 0.000 1.002 181 V HN 0.572 nan 8.190 nan 0.000 0.424 182 Y N 1.937 122.073 120.300 -0.274 0.000 2.528 182 Y HA 0.760 5.441 4.550 0.219 0.000 0.335 182 Y C 0.211 176.092 175.900 -0.032 0.000 1.093 182 Y CA -0.850 57.191 58.100 -0.098 0.000 1.134 182 Y CB 1.895 40.299 38.460 -0.094 0.000 1.253 182 Y HN 0.689 nan 8.280 nan 0.000 0.478 183 E N 1.824 122.192 120.200 0.280 0.000 2.356 183 E HA 0.486 4.970 4.350 0.223 0.000 0.275 183 E C -1.886 174.864 176.600 0.251 0.000 0.904 183 E CA -1.028 55.521 56.400 0.248 0.000 0.757 183 E CB 2.179 31.979 29.700 0.167 0.000 1.232 183 E HN 0.626 nan 8.360 nan 0.000 0.442 184 K N 2.821 123.320 120.400 0.165 0.000 2.501 184 K HA 0.357 4.811 4.320 0.223 0.000 0.252 184 K C -1.667 174.987 176.600 0.090 0.000 0.934 184 K CA -0.823 55.425 56.287 -0.065 0.000 0.797 184 K CB 1.524 33.705 32.500 -0.533 0.000 1.270 184 K HN 0.243 nan 8.250 nan 0.000 0.431 185 K N 3.811 124.220 120.400 0.015 0.000 2.690 185 K HA 0.229 4.682 4.320 0.223 0.000 0.243 185 K C -2.012 174.571 176.600 -0.029 0.000 0.982 185 K CA -0.280 56.020 56.287 0.021 0.000 0.955 185 K CB 0.801 33.243 32.500 -0.096 0.000 1.185 185 K HN 0.924 nan 8.250 nan 0.000 0.467 186 D N 0.000 120.389 120.400 -0.018 0.000 6.856 186 D HA 0.000 4.774 4.640 0.223 0.000 0.175 186 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 186 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683