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 2g3o_1_F DATA FIRST_RESID 2 DATA SEQUENCE PAMKIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVVGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNVLV DATA SEQUENCE GSFARTFSLR DGGYYSFVVD SHMHFKSAIH PSILQNGGPM FAFRRVEELH DATA SEQUENCE SNTELGIVEY QHAFKTPI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.327 177.300 0.045 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.720 31.700 0.033 0.000 0.726 3 A N 0.270 123.103 122.820 0.022 0.000 2.276 3 A HA 0.689 5.013 4.320 0.006 0.000 0.316 3 A C 0.211 177.799 177.584 0.006 0.000 1.229 3 A CA -0.125 51.909 52.037 -0.004 0.000 0.851 3 A CB 0.201 19.173 19.000 -0.047 0.000 1.165 3 A HN 0.803 nan 8.150 nan 0.000 0.513 4 M N 3.089 122.714 119.600 0.041 0.000 2.188 4 M HA 0.412 4.896 4.480 0.006 0.000 0.354 4 M C 0.674 176.975 176.300 0.001 0.000 1.342 4 M CA -0.121 55.237 55.300 0.098 0.000 1.117 4 M CB 0.298 33.090 32.600 0.321 0.000 1.670 4 M HN 0.737 nan 8.290 nan 0.000 0.466 5 K N 6.027 126.432 120.400 0.008 0.000 2.412 5 K HA 0.383 4.707 4.320 0.006 0.000 0.281 5 K C -0.836 175.736 176.600 -0.047 0.000 1.027 5 K CA 0.112 56.376 56.287 -0.038 0.000 0.989 5 K CB -0.288 32.203 32.500 -0.014 0.000 0.935 5 K HN 0.802 nan 8.250 nan 0.000 0.475 6 I N 2.160 122.643 120.570 -0.144 0.000 2.354 6 I HA 0.502 4.676 4.170 0.006 0.000 0.292 6 I C 0.679 176.711 176.117 -0.141 0.000 0.989 6 I CA -0.553 60.611 61.300 -0.228 0.000 1.188 6 I CB 1.847 39.549 38.000 -0.497 0.000 1.342 6 I HN 0.856 nan 8.210 nan 0.000 0.457 7 E N 4.571 124.734 120.200 -0.062 0.000 2.212 7 E HA 0.664 5.018 4.350 0.006 0.000 0.268 7 E C -1.459 175.165 176.600 0.039 0.000 0.902 7 E CA -0.590 55.797 56.400 -0.021 0.000 0.779 7 E CB 2.265 31.957 29.700 -0.012 0.000 1.172 7 E HN 0.743 nan 8.360 nan 0.000 0.409 8 C N 0.769 120.067 119.300 -0.003 0.000 2.880 8 C HA 1.022 5.486 4.460 0.006 0.000 0.320 8 C C -0.484 174.423 174.990 -0.138 0.000 1.176 8 C CA 0.516 59.504 59.018 -0.050 0.000 1.390 8 C CB 0.597 28.404 27.740 0.112 0.000 1.846 8 C HN 1.423 nan 8.230 nan 0.000 0.478 9 R N 3.985 124.315 120.500 -0.284 0.000 2.538 9 R HA 0.885 5.229 4.340 0.006 0.000 0.292 9 R C -1.631 174.510 176.300 -0.265 0.000 1.008 9 R CA -0.284 55.687 56.100 -0.216 0.000 0.896 9 R CB 0.893 31.084 30.300 -0.182 0.000 1.187 9 R HN 0.816 nan 8.270 nan 0.000 0.440 10 I N 2.257 122.754 120.570 -0.121 0.000 2.433 10 I HA 0.645 4.819 4.170 0.006 0.000 0.292 10 I C 0.172 176.213 176.117 -0.128 0.000 1.001 10 I CA -0.864 60.400 61.300 -0.060 0.000 1.119 10 I CB 2.777 40.851 38.000 0.123 0.000 1.289 10 I HN 0.855 nan 8.210 nan 0.000 0.438 11 T N 1.632 116.045 114.554 -0.234 0.000 2.900 11 T HA 0.953 5.306 4.350 0.006 0.000 0.295 11 T C -0.296 174.051 174.700 -0.588 0.000 1.044 11 T CA -0.838 61.029 62.100 -0.388 0.000 0.995 11 T CB 2.285 71.001 68.868 -0.254 0.000 1.072 11 T HN 0.977 nan 8.240 nan 0.000 0.473 12 G N 0.776 109.018 108.800 -0.930 0.000 2.321 12 G HA2 0.589 4.553 3.960 0.006 0.000 0.296 12 G HA3 0.589 4.553 3.960 0.006 0.000 0.296 12 G C -1.034 173.526 174.900 -0.567 0.000 1.287 12 G CA -0.261 44.377 45.100 -0.771 0.000 0.846 12 G HN 1.321 nan 8.290 nan 0.000 0.508 13 T N -2.051 112.453 114.554 -0.083 0.000 2.876 13 T HA 0.719 5.073 4.350 0.006 0.000 0.289 13 T C -1.071 173.800 174.700 0.285 0.000 1.014 13 T CA -0.621 61.574 62.100 0.157 0.000 0.986 13 T CB 2.062 70.973 68.868 0.072 0.000 1.021 13 T HN 1.072 nan 8.240 nan 0.000 0.458 14 L N 3.175 124.556 121.223 0.264 0.000 2.372 14 L HA 0.522 4.866 4.340 0.006 0.000 0.273 14 L C -0.392 176.552 176.870 0.124 0.000 0.989 14 L CA -0.196 54.666 54.840 0.037 0.000 0.841 14 L CB 0.819 42.611 42.059 -0.446 0.000 1.225 14 L HN 0.821 nan 8.230 nan 0.000 0.414 15 N N 4.039 122.833 118.700 0.156 0.000 2.721 15 N HA -0.219 4.525 4.740 0.006 0.000 0.249 15 N C 0.900 176.480 175.510 0.118 0.000 1.072 15 N CA 1.469 54.620 53.050 0.168 0.000 0.710 15 N CB -1.121 37.504 38.487 0.230 0.000 0.993 15 N HN 1.150 nan 8.380 nan 0.000 0.547 16 G N -3.434 105.431 108.800 0.109 0.000 2.217 16 G HA2 -0.137 3.827 3.960 0.006 0.000 0.246 16 G HA3 -0.137 3.827 3.960 0.006 0.000 0.246 16 G C 0.325 175.278 174.900 0.090 0.000 0.990 16 G CA 0.548 45.697 45.100 0.081 0.000 0.627 16 G HN 1.214 nan 8.290 nan 0.000 0.522 17 V N 0.773 120.765 119.914 0.129 0.000 2.432 17 V HA 0.770 4.894 4.120 0.006 0.000 0.271 17 V C 0.411 176.641 176.094 0.227 0.000 1.046 17 V CA 0.187 62.578 62.300 0.152 0.000 0.945 17 V CB 0.913 32.835 31.823 0.165 0.000 0.992 17 V HN 0.409 nan 8.190 nan 0.000 0.471 18 E N 4.026 124.323 120.200 0.162 0.000 2.366 18 E HA 0.691 5.045 4.350 0.006 0.000 0.266 18 E C -0.812 175.939 176.600 0.251 0.000 1.051 18 E CA 0.009 56.489 56.400 0.135 0.000 0.884 18 E CB 0.886 30.607 29.700 0.035 0.000 1.006 18 E HN 0.782 nan 8.360 nan 0.000 0.417 19 F N -0.075 119.919 119.950 0.073 0.000 2.631 19 F HA 0.808 5.339 4.527 0.006 0.000 0.308 19 F C -0.901 174.918 175.800 0.033 0.000 1.097 19 F CA -0.689 57.351 58.000 0.065 0.000 0.952 19 F CB 1.025 40.116 39.000 0.152 0.000 1.307 19 F HN 0.389 nan 8.300 nan 0.000 0.450 20 E N 2.407 122.664 120.200 0.095 0.000 2.321 20 E HA 0.757 5.111 4.350 0.006 0.000 0.278 20 E C -2.465 174.174 176.600 0.065 0.000 0.902 20 E CA -0.792 55.601 56.400 -0.011 0.000 0.758 20 E CB 2.100 31.762 29.700 -0.065 0.000 1.213 20 E HN 0.812 nan 8.360 nan 0.000 0.426 21 L N 0.271 121.524 121.223 0.050 0.000 2.409 21 L HA 0.899 5.243 4.340 0.006 0.000 0.262 21 L C -0.228 176.640 176.870 -0.003 0.000 0.992 21 L CA -1.159 53.705 54.840 0.040 0.000 0.817 21 L CB 2.339 44.446 42.059 0.081 0.000 1.350 21 L HN 0.821 nan 8.230 nan 0.000 0.411 22 V N -1.348 118.560 119.914 -0.010 0.000 2.925 22 V HA 1.119 5.243 4.120 0.006 0.000 0.311 22 V C -0.185 175.900 176.094 -0.015 0.000 1.104 22 V CA 0.171 62.455 62.300 -0.027 0.000 0.954 22 V CB 1.254 33.055 31.823 -0.037 0.000 1.022 22 V HN 1.028 nan 8.190 nan 0.000 0.427 23 G N 0.714 109.503 108.800 -0.018 0.000 2.455 23 G HA2 0.815 4.779 3.960 0.006 0.000 0.223 23 G HA3 0.815 4.779 3.960 0.006 0.000 0.223 23 G C -0.167 174.722 174.900 -0.018 0.000 1.226 23 G CA 0.207 45.299 45.100 -0.013 0.000 0.948 23 G HN 2.323 nan 8.290 nan 0.000 0.478 24 G N -2.545 106.242 108.800 -0.021 0.000 2.336 24 G HA2 0.798 4.762 3.960 0.006 0.000 0.286 24 G HA3 0.798 4.762 3.960 0.006 0.000 0.286 24 G C 0.013 174.868 174.900 -0.076 0.000 1.269 24 G CA 1.277 46.345 45.100 -0.053 0.000 0.873 24 G HN 2.375 nan 8.290 nan 0.000 0.494 25 G N -1.404 107.319 108.800 -0.128 0.000 2.539 25 G HA2 0.578 4.541 3.960 0.006 0.000 0.138 25 G HA3 0.578 4.541 3.960 0.006 0.000 0.138 25 G C -1.673 173.113 174.900 -0.190 0.000 1.148 25 G CA 0.124 45.141 45.100 -0.140 0.000 1.057 25 G HN 0.799 nan 8.290 nan 0.000 0.511 26 E N -1.013 119.040 120.200 -0.245 0.000 2.356 26 E HA 0.563 4.917 4.350 0.006 0.000 0.275 26 E C -0.936 175.371 176.600 -0.489 0.000 0.904 26 E CA -0.879 55.347 56.400 -0.290 0.000 0.757 26 E CB 2.650 32.241 29.700 -0.181 0.000 1.232 26 E HN 0.813 nan 8.360 nan 0.000 0.442 27 G N 0.214 108.605 108.800 -0.681 0.000 2.662 27 G HA2 0.455 4.419 3.960 0.006 0.000 0.302 27 G HA3 0.455 4.419 3.960 0.006 0.000 0.302 27 G C -1.191 173.448 174.900 -0.436 0.000 1.389 27 G CA -0.437 43.995 45.100 -1.113 0.000 0.998 27 G HN 0.242 nan 8.290 nan 0.000 0.502 28 T N 2.966 117.430 114.554 -0.150 0.000 2.977 28 T HA 0.516 4.870 4.350 0.006 0.000 0.346 28 T C -1.410 173.431 174.700 0.235 0.000 1.140 28 T CA -1.664 60.486 62.100 0.083 0.000 1.040 28 T CB 1.504 70.397 68.868 0.040 0.000 1.046 28 T HN 0.139 nan 8.240 nan 0.000 0.494 29 P HA -0.183 nan 4.420 nan 0.000 0.216 29 P C 1.508 178.954 177.300 0.244 0.000 1.154 29 P CA 1.083 64.388 63.100 0.342 0.000 0.865 29 P CB 0.194 32.052 31.700 0.263 0.000 0.789 30 E N -0.225 120.093 120.200 0.196 0.000 2.347 30 E HA -0.194 4.160 4.350 0.006 0.000 0.196 30 E C 1.760 178.473 176.600 0.188 0.000 1.008 30 E CA 1.090 57.595 56.400 0.175 0.000 0.852 30 E CB -0.691 29.090 29.700 0.137 0.000 0.783 30 E HN 0.375 nan 8.360 nan 0.000 0.505 31 Q N -0.028 119.886 119.800 0.191 0.000 2.396 31 Q HA 0.117 4.461 4.340 0.006 0.000 0.209 31 Q C 0.613 176.778 176.000 0.275 0.000 0.906 31 Q CA 0.525 56.457 55.803 0.214 0.000 0.927 31 Q CB 0.351 29.188 28.738 0.165 0.000 1.069 31 Q HN 0.512 nan 8.270 nan 0.000 0.523 32 G N 2.086 111.018 108.800 0.221 0.000 2.198 32 G HA2 -0.320 3.644 3.960 0.006 0.000 0.260 32 G HA3 -0.320 3.644 3.960 0.006 0.000 0.260 32 G C -0.100 174.827 174.900 0.044 0.000 1.025 32 G CA 0.766 45.945 45.100 0.131 0.000 0.769 32 G HN 0.268 nan 8.290 nan 0.000 0.507 33 R N -0.540 119.972 120.500 0.020 0.000 2.670 33 R HA 0.812 5.156 4.340 0.006 0.000 0.289 33 R C 0.069 176.237 176.300 -0.220 0.000 0.965 33 R CA -0.838 55.126 56.100 -0.227 0.000 0.899 33 R CB 0.882 31.036 30.300 -0.242 0.000 1.173 33 R HN 0.604 nan 8.270 nan 0.000 0.456 34 M N 0.375 119.800 119.600 -0.292 0.000 2.520 34 M HA 0.485 4.968 4.480 0.006 0.000 0.283 34 M C -1.206 174.949 176.300 -0.241 0.000 1.237 34 M CA -0.679 54.425 55.300 -0.327 0.000 0.885 34 M CB 2.347 34.761 32.600 -0.310 0.000 1.727 34 M HN 0.560 nan 8.290 nan 0.000 0.468 35 T N -0.833 113.581 114.554 -0.232 0.000 2.924 35 T HA 0.820 5.174 4.350 0.006 0.000 0.291 35 T C -1.068 173.564 174.700 -0.113 0.000 1.045 35 T CA -0.654 61.365 62.100 -0.135 0.000 1.015 35 T CB 1.676 70.477 68.868 -0.113 0.000 1.103 35 T HN 0.883 nan 8.240 nan 0.000 0.496 36 N N 0.545 119.228 118.700 -0.029 0.000 2.493 36 N HA 0.312 5.056 4.740 0.006 0.000 0.279 36 N C -1.907 173.630 175.510 0.045 0.000 1.082 36 N CA -0.563 52.491 53.050 0.007 0.000 0.963 36 N CB 1.886 40.427 38.487 0.090 0.000 1.627 36 N HN 0.718 nan 8.380 nan 0.000 0.499 37 K N 3.020 123.435 120.400 0.025 0.000 2.376 37 K HA 0.589 4.912 4.320 0.006 0.000 0.257 37 K C -0.759 175.859 176.600 0.030 0.000 0.939 37 K CA -0.504 55.804 56.287 0.035 0.000 0.809 37 K CB 2.075 34.583 32.500 0.014 0.000 1.121 37 K HN 0.496 nan 8.250 nan 0.000 0.425 38 M N 2.041 121.664 119.600 0.038 0.000 2.446 38 M HA 0.392 4.876 4.480 0.006 0.000 0.294 38 M C -0.640 175.664 176.300 0.007 0.000 1.158 38 M CA -0.782 54.532 55.300 0.024 0.000 0.899 38 M CB 2.252 34.878 32.600 0.044 0.000 1.687 38 M HN 0.579 nan 8.290 nan 0.000 0.455 39 K N 1.180 121.579 120.400 -0.002 0.000 2.259 39 K HA 0.705 5.029 4.320 0.006 0.000 0.252 39 K C -0.312 176.282 176.600 -0.010 0.000 0.936 39 K CA -0.825 55.455 56.287 -0.012 0.000 0.810 39 K CB 1.954 34.447 32.500 -0.013 0.000 1.143 39 K HN 0.749 nan 8.250 nan 0.000 0.427 40 S N 0.631 116.319 115.700 -0.020 0.000 2.549 40 S HA 0.127 4.601 4.470 0.006 0.000 0.286 40 S C 1.126 175.721 174.600 -0.008 0.000 1.314 40 S CA 0.564 58.758 58.200 -0.009 0.000 1.062 40 S CB 0.012 63.191 63.200 -0.035 0.000 0.865 40 S HN 1.032 nan 8.310 nan 0.000 0.498 41 T N 1.581 116.135 114.554 0.001 0.000 3.105 41 T HA 0.360 4.714 4.350 0.006 0.000 0.253 41 T C 0.517 175.215 174.700 -0.005 0.000 1.047 41 T CA -0.171 61.924 62.100 -0.008 0.000 0.944 41 T CB -0.128 68.731 68.868 -0.015 0.000 1.016 41 T HN 0.640 nan 8.240 nan 0.000 0.544 42 K N 1.355 121.757 120.400 0.004 0.000 2.792 42 K HA 0.427 4.751 4.320 0.006 0.000 0.207 42 K C 0.504 177.102 176.600 -0.003 0.000 1.103 42 K CA -0.480 55.812 56.287 0.008 0.000 1.048 42 K CB 0.810 33.329 32.500 0.032 0.000 0.777 42 K HN 0.396 nan 8.250 nan 0.000 0.468 43 G N 2.135 110.926 108.800 -0.016 0.000 2.329 43 G HA2 -0.069 3.895 3.960 0.006 0.000 0.204 43 G HA3 -0.069 3.895 3.960 0.006 0.000 0.204 43 G C 0.148 175.023 174.900 -0.041 0.000 0.435 43 G CA 0.173 45.257 45.100 -0.027 0.000 0.977 43 G HN 0.724 nan 8.290 nan 0.000 0.366 44 A N 1.537 124.319 122.820 -0.065 0.000 1.822 44 A HA -0.018 4.306 4.320 0.006 0.000 0.430 44 A C 0.624 178.122 177.584 -0.142 0.000 0.670 44 A CA 0.817 52.795 52.037 -0.098 0.000 0.445 44 A CB -1.218 17.738 19.000 -0.073 0.000 2.517 44 A HN 2.022 nan 8.150 nan 0.000 0.345 45 L N 2.484 123.552 121.223 -0.258 0.000 2.461 45 L HA 0.229 4.573 4.340 0.006 0.000 0.272 45 L C 2.057 178.706 176.870 -0.368 0.000 1.197 45 L CA 0.448 55.005 54.840 -0.471 0.000 0.836 45 L CB 0.609 42.119 42.059 -0.914 0.000 1.105 45 L HN 1.080 nan 8.230 nan 0.000 0.477 46 T N -1.597 112.795 114.554 -0.271 0.000 3.113 46 T HA 0.107 4.461 4.350 0.006 0.000 0.256 46 T C 0.067 174.861 174.700 0.157 0.000 1.131 46 T CA -0.001 62.099 62.100 0.001 0.000 1.074 46 T CB -0.341 68.612 68.868 0.141 0.000 0.944 46 T HN 0.380 nan 8.240 nan 0.000 0.516 47 F N -0.434 119.485 119.950 -0.052 0.000 2.620 47 F HA 0.787 5.318 4.527 0.006 0.000 0.320 47 F C 0.023 175.693 175.800 -0.218 0.000 1.069 47 F CA -2.071 55.826 58.000 -0.171 0.000 0.953 47 F CB 1.163 39.906 39.000 -0.429 0.000 1.322 47 F HN -0.174 nan 8.300 nan 0.000 0.479 48 S N 2.843 118.509 115.700 -0.057 0.000 2.575 48 S HA 0.098 4.572 4.470 0.006 0.000 0.295 48 S C -1.161 173.401 174.600 -0.063 0.000 1.267 48 S CA -0.857 57.312 58.200 -0.052 0.000 1.074 48 S CB 0.325 63.488 63.200 -0.061 0.000 0.829 48 S HN 0.600 nan 8.310 nan 0.000 0.497 49 P HA -0.108 nan 4.420 nan 0.000 0.220 49 P C 0.671 177.816 177.300 -0.258 0.000 1.148 49 P CA 1.238 64.139 63.100 -0.332 0.000 0.803 49 P CB -0.110 31.322 31.700 -0.447 0.000 0.782 50 Y N -0.221 120.124 120.300 0.076 0.000 2.333 50 Y HA -0.122 4.431 4.550 0.006 0.000 0.290 50 Y C 2.424 178.555 175.900 0.386 0.000 1.144 50 Y CA 0.476 58.775 58.100 0.332 0.000 1.228 50 Y CB -1.213 37.423 38.460 0.293 0.000 0.985 50 Y HN -0.121 nan 8.280 nan 0.000 0.542 51 L N -0.210 121.168 121.223 0.259 0.000 2.261 51 L HA -0.184 4.160 4.340 0.006 0.000 0.216 51 L C 1.478 178.604 176.870 0.426 0.000 1.114 51 L CA 1.733 56.747 54.840 0.290 0.000 0.777 51 L CB -0.447 41.592 42.059 -0.033 0.000 0.910 51 L HN 0.263 nan 8.230 nan 0.000 0.440 52 L N -2.139 119.256 121.223 0.285 0.000 2.607 52 L HA 0.095 4.438 4.340 0.006 0.000 0.228 52 L C 2.118 179.157 176.870 0.280 0.000 1.123 52 L CA 0.017 54.980 54.840 0.206 0.000 0.890 52 L CB -0.209 41.918 42.059 0.114 0.000 1.103 52 L HN 0.067 nan 8.230 nan 0.000 0.468 53 S N 0.077 116.050 115.700 0.455 0.000 2.365 53 S HA -0.208 4.266 4.470 0.006 0.000 0.225 53 S C 1.835 176.710 174.600 0.459 0.000 1.039 53 S CA 1.769 60.260 58.200 0.486 0.000 1.033 53 S CB -0.385 63.163 63.200 0.580 0.000 0.887 53 S HN 0.618 nan 8.310 nan 0.000 0.447 54 H N 0.239 119.538 119.070 0.381 0.000 2.556 54 H HA 0.272 4.832 4.556 0.006 0.000 0.268 54 H C 1.408 176.976 175.328 0.399 0.000 0.996 54 H CA 0.425 56.691 56.048 0.363 0.000 1.157 54 H CB -0.453 29.562 29.762 0.420 0.000 1.355 54 H HN 0.298 nan 8.280 nan 0.000 0.597 55 V N 0.521 120.487 119.914 0.087 0.000 2.922 55 V HA 0.044 4.167 4.120 0.006 0.000 0.242 55 V C 1.687 178.038 176.094 0.428 0.000 1.094 55 V CA 0.334 62.757 62.300 0.206 0.000 1.106 55 V CB 0.006 31.867 31.823 0.064 0.000 0.799 55 V HN 0.174 nan 8.190 nan 0.000 0.474 61 Y N 0.248 120.449 120.300 -0.164 0.000 2.616 61 Y HA -0.144 4.410 4.550 0.007 0.000 0.296 61 Y C 2.115 177.810 175.900 -0.342 0.000 1.154 61 Y CA 0.352 58.130 58.100 -0.537 0.000 1.325 61 Y CB -0.084 37.421 38.460 -1.592 0.000 1.007 61 Y HN 0.611 nan 8.280 nan 0.000 0.542 62 H N -0.561 118.452 119.070 -0.096 0.000 2.387 62 H HA -0.160 4.400 4.556 0.006 0.000 0.299 62 H C 0.531 175.682 175.328 -0.295 0.000 1.099 62 H CA 1.077 56.965 56.048 -0.266 0.000 1.315 62 H CB -0.509 28.837 29.762 -0.694 0.000 1.380 62 H HN 0.344 nan 8.280 nan 0.000 0.513 63 F N 1.457 121.603 119.950 0.327 0.000 2.980 63 F HA 0.377 4.907 4.527 0.006 0.000 0.299 63 F C 1.102 176.984 175.800 0.137 0.000 1.211 63 F CA -0.526 57.593 58.000 0.199 0.000 1.328 63 F CB 0.629 39.716 39.000 0.144 0.000 1.154 63 F HN -0.020 nan 8.300 nan 0.000 0.528 64 G N 0.224 109.182 108.800 0.263 0.000 2.461 64 G HA2 0.462 4.426 3.960 0.006 0.000 0.323 64 G HA3 0.462 4.426 3.960 0.006 0.000 0.323 64 G C -0.414 174.669 174.900 0.306 0.000 1.229 64 G CA -0.741 44.482 45.100 0.204 0.000 0.941 64 G HN 0.122 nan 8.290 nan 0.000 0.477 65 T N -0.545 114.158 114.554 0.248 0.000 2.907 65 T HA 0.479 4.833 4.350 0.006 0.000 0.298 65 T C -0.535 174.352 174.700 0.313 0.000 1.017 65 T CA -0.112 62.179 62.100 0.318 0.000 1.118 65 T CB 0.831 69.909 68.868 0.350 0.000 0.948 65 T HN 0.352 nan 8.240 nan 0.000 0.531 66 Y N 2.264 122.647 120.300 0.139 0.000 2.509 66 Y HA 0.493 5.043 4.550 -0.001 0.000 0.341 66 Y C -1.751 174.222 175.900 0.122 0.000 1.038 66 Y CA -2.533 55.629 58.100 0.103 0.000 1.089 66 Y CB 1.887 40.399 38.460 0.086 0.000 1.241 66 Y HN 0.600 nan 8.280 nan 0.000 0.468 67 P HA 0.042 nan 4.420 nan 0.000 0.272 67 P C -0.740 176.737 177.300 0.295 0.000 1.240 67 P CA -0.404 62.803 63.100 0.179 0.000 0.791 67 P CB 0.678 32.432 31.700 0.089 0.000 0.978 68 S N -0.882 114.951 115.700 0.223 0.000 2.560 68 S HA 0.360 4.834 4.470 0.006 0.000 0.284 68 S C 1.298 176.020 174.600 0.204 0.000 1.327 68 S CA 0.322 58.633 58.200 0.184 0.000 1.055 68 S CB -0.284 62.986 63.200 0.116 0.000 0.868 68 S HN 1.041 nan 8.310 nan 0.000 0.506 69 G N 0.978 109.838 108.800 0.099 0.000 2.225 69 G HA2 -0.234 3.730 3.960 0.006 0.000 0.254 69 G HA3 -0.234 3.730 3.960 0.006 0.000 0.254 69 G C -0.249 174.539 174.900 -0.187 0.000 0.988 69 G CA 0.305 45.372 45.100 -0.054 0.000 0.625 69 G HN 0.800 nan 8.290 nan 0.000 0.527 70 Y N 0.886 121.216 120.300 0.048 0.000 2.409 70 Y HA 0.640 5.195 4.550 0.008 0.000 0.339 70 Y C 0.424 176.327 175.900 0.005 0.000 1.033 70 Y CA 0.116 58.243 58.100 0.045 0.000 1.094 70 Y CB 1.690 40.245 38.460 0.159 0.000 1.210 70 Y HN 0.392 nan 8.280 nan 0.000 0.456 71 E N 1.728 121.946 120.200 0.030 0.000 2.191 71 E HA 0.294 4.648 4.350 0.006 0.000 0.274 71 E C -0.775 175.561 176.600 -0.440 0.000 0.948 71 E CA -1.184 55.142 56.400 -0.124 0.000 0.802 71 E CB 1.085 30.700 29.700 -0.142 0.000 1.137 71 E HN 0.618 nan 8.360 nan 0.000 0.397 72 N N 3.594 121.979 118.700 -0.525 0.000 2.434 72 N HA 0.016 4.760 4.740 0.006 0.000 0.268 72 N C -1.544 173.628 175.510 -0.563 0.000 1.256 72 N CA -1.794 50.739 53.050 -0.862 0.000 0.914 72 N CB 1.415 39.727 38.487 -0.293 0.000 1.088 72 N HN 0.281 nan 8.380 nan 0.000 0.478 73 P HA -0.071 nan 4.420 nan 0.000 0.226 73 P C 0.584 177.599 177.300 -0.474 0.000 1.153 73 P CA 0.993 63.685 63.100 -0.680 0.000 0.777 73 P CB -0.056 31.023 31.700 -1.037 0.000 0.794 74 F N 0.041 119.872 119.950 -0.198 0.000 2.797 74 F HA 0.173 4.704 4.527 0.007 0.000 0.302 74 F C 0.916 176.649 175.800 -0.111 0.000 1.130 74 F CA 0.040 57.863 58.000 -0.295 0.000 1.387 74 F CB -0.481 38.160 39.000 -0.599 0.000 1.107 74 F HN -0.176 nan 8.300 nan 0.000 0.577 75 L N -4.527 116.723 121.223 0.044 0.000 2.737 75 L HA 0.428 4.772 4.340 0.006 0.000 0.261 75 L C 0.136 177.042 176.870 0.060 0.000 0.949 75 L CA -1.105 53.771 54.840 0.059 0.000 0.952 75 L CB 0.156 42.241 42.059 0.044 0.000 1.337 75 L HN 0.017 nan 8.230 nan 0.000 0.430 76 H N 2.701 121.735 119.070 -0.059 0.000 1.452 76 H HA -0.470 4.091 4.556 0.009 0.000 0.090 76 H C 1.704 177.023 175.328 -0.014 0.000 0.999 76 H CA 3.464 59.493 56.048 -0.032 0.000 1.901 76 H CB -0.387 29.355 29.762 -0.035 0.000 2.257 76 H HN 1.530 nan 8.280 nan 0.000 0.961 77 A N -0.499 122.387 122.820 0.109 0.000 1.287 77 A HA -0.405 3.919 4.320 0.006 0.000 0.240 77 A C 2.081 179.598 177.584 -0.111 0.000 0.778 77 A CA 4.315 56.383 52.037 0.052 0.000 1.094 77 A CB -2.434 16.592 19.000 0.044 0.000 1.471 77 A HN 0.935 nan 8.150 nan 0.000 0.723 78 I N -0.728 119.704 120.570 -0.231 0.000 2.567 78 I HA 0.129 4.303 4.170 0.006 0.000 0.257 78 I C 2.047 178.088 176.117 -0.128 0.000 1.184 78 I CA 2.401 63.576 61.300 -0.207 0.000 1.451 78 I CB -1.566 36.316 38.000 -0.198 0.000 1.089 78 I HN 0.757 nan 8.210 nan 0.000 0.441 79 N N 1.483 120.054 118.700 -0.216 0.000 2.093 79 N HA -0.169 4.575 4.740 0.006 0.000 0.191 79 N C 1.641 177.061 175.510 -0.151 0.000 1.062 79 N CA 1.499 54.402 53.050 -0.245 0.000 0.854 79 N CB -1.218 36.957 38.487 -0.520 0.000 1.043 79 N HN 0.577 nan 8.380 nan 0.000 0.438 80 N N -0.533 118.058 118.700 -0.183 0.000 1.300 80 N HA -0.166 4.578 4.740 0.006 0.000 0.110 80 N C 0.561 176.116 175.510 0.076 0.000 0.359 80 N CA 3.042 56.121 53.050 0.047 0.000 0.807 80 N CB -0.751 37.858 38.487 0.202 0.000 0.661 80 N HN 0.953 nan 8.380 nan 0.000 1.393 81 G N -3.139 105.719 108.800 0.097 0.000 2.753 81 G HA2 0.586 4.550 3.960 0.006 0.000 0.295 81 G HA3 0.586 4.550 3.960 0.006 0.000 0.295 81 G C -0.074 174.934 174.900 0.181 0.000 1.437 81 G CA -0.079 45.101 45.100 0.133 0.000 1.094 81 G HN 0.618 nan 8.290 nan 0.000 0.540 82 G N 0.123 109.055 108.800 0.221 0.000 2.667 82 G HA2 0.619 4.583 3.960 0.006 0.000 0.209 82 G HA3 0.619 4.583 3.960 0.006 0.000 0.209 82 G C -0.549 174.428 174.900 0.129 0.000 1.963 82 G CA 0.084 45.331 45.100 0.246 0.000 0.728 82 G HN 1.315 nan 8.290 nan 0.000 0.807 83 Y N -1.326 118.910 120.300 -0.107 0.000 2.562 83 Y HA 0.784 5.339 4.550 0.009 0.000 0.345 83 Y C -0.076 175.787 175.900 -0.062 0.000 1.045 83 Y CA -0.893 56.982 58.100 -0.376 0.000 1.028 83 Y CB 0.867 38.638 38.460 -1.148 0.000 1.297 83 Y HN 0.659 nan 8.280 nan 0.000 0.463 84 T N 1.636 116.206 114.554 0.028 0.000 2.907 84 T HA 0.532 4.886 4.350 0.006 0.000 0.284 84 T C -0.910 173.919 174.700 0.216 0.000 1.004 84 T CA -0.873 61.275 62.100 0.081 0.000 1.063 84 T CB 0.570 69.484 68.868 0.076 0.000 0.992 84 T HN 0.693 nan 8.240 nan 0.000 0.483 85 N N 0.929 119.765 118.700 0.226 0.000 2.399 85 N HA 0.667 5.411 4.740 0.006 0.000 0.284 85 N C -0.783 174.891 175.510 0.274 0.000 1.025 85 N CA -0.083 53.105 53.050 0.229 0.000 0.885 85 N CB 1.633 40.147 38.487 0.045 0.000 1.339 85 N HN 0.965 nan 8.380 nan 0.000 0.487 86 T N 0.775 115.459 114.554 0.216 0.000 2.812 86 T HA 0.663 5.017 4.350 0.006 0.000 0.282 86 T C -0.128 174.692 174.700 0.200 0.000 0.990 86 T CA -0.768 61.448 62.100 0.193 0.000 0.960 86 T CB 0.452 69.399 68.868 0.131 0.000 0.948 86 T HN 0.629 nan 8.240 nan 0.000 0.438 87 R N 2.450 123.081 120.500 0.220 0.000 2.686 87 R HA 0.837 5.181 4.340 0.006 0.000 0.283 87 R C -1.734 174.653 176.300 0.144 0.000 0.978 87 R CA -0.833 55.380 56.100 0.189 0.000 0.897 87 R CB 1.209 31.656 30.300 0.246 0.000 1.192 87 R HN 0.405 nan 8.270 nan 0.000 0.457 88 I N 2.430 123.044 120.570 0.074 0.000 2.362 88 I HA 0.266 4.439 4.170 0.006 0.000 0.289 88 I C -0.463 175.625 176.117 -0.049 0.000 0.994 88 I CA -0.607 60.677 61.300 -0.027 0.000 1.158 88 I CB 1.975 39.967 38.000 -0.013 0.000 1.315 88 I HN 0.630 nan 8.210 nan 0.000 0.451 89 E N 5.945 126.121 120.200 -0.041 0.000 2.155 89 E HA 0.518 4.872 4.350 0.006 0.000 0.264 89 E C -0.392 176.189 176.600 -0.032 0.000 0.886 89 E CA -0.756 55.644 56.400 0.000 0.000 0.752 89 E CB 1.568 31.359 29.700 0.151 0.000 1.133 89 E HN 0.534 nan 8.360 nan 0.000 0.414 90 K N 3.053 123.388 120.400 -0.107 0.000 2.265 90 K HA 0.383 4.706 4.320 0.006 0.000 0.267 90 K C -1.361 175.157 176.600 -0.137 0.000 0.994 90 K CA -0.542 55.700 56.287 -0.074 0.000 0.860 90 K CB 0.495 32.952 32.500 -0.071 0.000 1.099 90 K HN 0.370 nan 8.250 nan 0.000 0.448 91 Y N 1.043 121.289 120.300 -0.090 0.000 2.352 91 Y HA 0.159 4.713 4.550 0.007 0.000 0.326 91 Y C 1.881 177.742 175.900 -0.064 0.000 1.166 91 Y CA -0.532 57.518 58.100 -0.084 0.000 1.182 91 Y CB 2.024 40.418 38.460 -0.110 0.000 1.216 91 Y HN 0.868 nan 8.280 nan 0.000 0.474 92 E N -0.311 119.938 120.200 0.081 0.000 2.153 92 E HA -0.225 4.129 4.350 0.006 0.000 0.194 92 E C 0.502 177.195 176.600 0.155 0.000 0.988 92 E CA 1.699 58.158 56.400 0.098 0.000 0.811 92 E CB -0.177 29.584 29.700 0.101 0.000 0.746 92 E HN 0.742 nan 8.360 nan 0.000 0.466 93 D N -0.240 120.320 120.400 0.267 0.000 2.336 93 D HA 0.071 4.715 4.640 0.006 0.000 0.229 93 D C 1.314 177.669 176.300 0.092 0.000 1.061 93 D CA 0.626 54.754 54.000 0.213 0.000 0.875 93 D CB 0.470 41.447 40.800 0.294 0.000 0.904 93 D HN 0.417 nan 8.370 nan 0.000 0.525 94 G N -0.913 107.904 108.800 0.029 0.000 2.195 94 G HA2 -0.150 3.814 3.960 0.006 0.000 0.224 94 G HA3 -0.150 3.814 3.960 0.006 0.000 0.224 94 G C 0.663 175.427 174.900 -0.227 0.000 0.990 94 G CA -0.127 44.939 45.100 -0.057 0.000 0.639 94 G HN 0.759 nan 8.290 nan 0.000 0.514 95 G N -0.538 107.975 108.800 -0.477 0.000 2.491 95 G HA2 0.570 4.534 3.960 0.006 0.000 0.242 95 G HA3 0.570 4.534 3.960 0.006 0.000 0.242 95 G C -0.285 174.149 174.900 -0.775 0.000 1.266 95 G CA 0.565 44.813 45.100 -1.420 0.000 0.844 95 G HN 1.098 nan 8.290 nan 0.000 0.571 96 V N 2.564 122.093 119.914 -0.642 0.000 2.638 96 V HA 0.405 4.529 4.120 0.006 0.000 0.306 96 V C -0.680 175.406 176.094 -0.013 0.000 1.052 96 V CA -0.723 61.476 62.300 -0.169 0.000 0.885 96 V CB 1.803 33.538 31.823 -0.145 0.000 0.999 96 V HN 0.603 nan 8.190 nan 0.000 0.424 97 L N 4.657 125.934 121.223 0.090 0.000 2.325 97 L HA 0.582 4.926 4.340 0.006 0.000 0.281 97 L C -0.408 176.442 176.870 -0.033 0.000 1.004 97 L CA -0.133 54.782 54.840 0.125 0.000 0.823 97 L CB 1.219 43.449 42.059 0.285 0.000 1.236 97 L HN 0.581 nan 8.230 nan 0.000 0.415 98 H N 4.307 123.434 119.070 0.096 0.000 2.556 98 H HA 0.589 5.149 4.556 0.006 0.000 0.310 98 H C -1.025 174.315 175.328 0.021 0.000 1.057 98 H CA -0.305 55.778 56.048 0.058 0.000 1.264 98 H CB 1.620 31.404 29.762 0.035 0.000 1.404 98 H HN 0.249 nan 8.280 nan 0.000 0.462 99 V N 3.213 123.197 119.914 0.117 0.000 2.577 99 V HA 0.252 4.376 4.120 0.006 0.000 0.303 99 V C -0.012 176.018 176.094 -0.107 0.000 1.042 99 V CA -0.876 61.389 62.300 -0.058 0.000 0.872 99 V CB 1.790 33.564 31.823 -0.082 0.000 0.998 99 V HN 0.814 nan 8.190 nan 0.000 0.423 100 S N 4.067 119.611 115.700 -0.261 0.000 2.482 100 S HA 0.844 5.318 4.470 0.006 0.000 0.303 100 S C -1.191 173.145 174.600 -0.440 0.000 1.091 100 S CA -0.511 57.576 58.200 -0.188 0.000 1.057 100 S CB 1.309 64.458 63.200 -0.085 0.000 1.031 100 S HN 0.350 nan 8.310 nan 0.000 0.485 101 F N 1.688 121.504 119.950 -0.223 0.000 2.402 101 F HA 0.556 5.088 4.527 0.008 0.000 0.355 101 F C 0.575 176.143 175.800 -0.386 0.000 1.123 101 F CA -0.434 57.306 58.000 -0.435 0.000 1.021 101 F CB 2.083 40.676 39.000 -0.678 0.000 1.160 101 F HN 0.576 nan 8.300 nan 0.000 0.451 102 S N 2.826 118.365 115.700 -0.267 0.000 2.501 102 S HA 0.719 5.193 4.470 0.006 0.000 0.301 102 S C -1.408 172.851 174.600 -0.568 0.000 1.096 102 S CA -0.669 57.354 58.200 -0.296 0.000 1.063 102 S CB 1.047 64.145 63.200 -0.170 0.000 1.042 102 S HN 0.419 nan 8.310 nan 0.000 0.494 103 Y N 0.010 120.209 120.300 -0.169 0.000 2.492 103 Y HA 0.726 5.281 4.550 0.008 0.000 0.346 103 Y C 0.505 176.104 175.900 -0.502 0.000 0.997 103 Y CA -0.968 56.942 58.100 -0.316 0.000 1.025 103 Y CB 1.249 39.483 38.460 -0.377 0.000 1.263 103 Y HN 0.705 nan 8.280 nan 0.000 0.454 104 R N 0.736 120.990 120.500 -0.410 0.000 2.892 104 R HA 0.896 5.240 4.340 0.006 0.000 0.265 104 R C -2.168 173.750 176.300 -0.637 0.000 1.025 104 R CA -1.137 54.688 56.100 -0.458 0.000 0.982 104 R CB 1.063 31.255 30.300 -0.180 0.000 1.185 104 R HN 0.763 nan 8.270 nan 0.000 0.484 105 Y N -0.829 119.515 120.300 0.072 0.000 2.386 105 Y HA 0.618 5.173 4.550 0.008 0.000 0.334 105 Y C 0.439 176.365 175.900 0.042 0.000 1.002 105 Y CA -0.639 57.497 58.100 0.060 0.000 1.068 105 Y CB 2.576 41.070 38.460 0.057 0.000 1.203 105 Y HN 0.850 nan 8.280 nan 0.000 0.443 106 E N 1.962 122.262 120.200 0.167 0.000 2.518 106 E HA 0.606 4.960 4.350 0.006 0.000 0.240 106 E C 0.089 176.741 176.600 0.086 0.000 0.996 106 E CA -0.728 55.732 56.400 0.100 0.000 0.768 106 E CB 0.980 30.715 29.700 0.058 0.000 1.329 106 E HN 1.552 nan 8.360 nan 0.000 0.408 107 A N 0.939 123.808 122.820 0.082 0.000 2.360 107 A HA 0.327 4.650 4.320 0.006 0.000 0.289 107 A C 1.617 179.238 177.584 0.063 0.000 1.437 107 A CA 1.311 53.384 52.037 0.061 0.000 0.734 107 A CB -1.850 17.176 19.000 0.044 0.000 1.145 107 A HN 2.586 nan 8.150 nan 0.000 0.374 108 G N -2.176 106.668 108.800 0.074 0.000 2.256 108 G HA2 0.425 4.389 3.960 0.006 0.000 0.272 108 G HA3 0.425 4.389 3.960 0.006 0.000 0.272 108 G C 0.212 175.168 174.900 0.092 0.000 1.076 108 G CA 1.360 46.505 45.100 0.076 0.000 0.882 108 G HN 2.998 nan 8.290 nan 0.000 0.497 109 R N -1.574 118.999 120.500 0.122 0.000 2.508 109 R HA 0.887 5.231 4.340 0.006 0.000 0.283 109 R C -0.139 176.278 176.300 0.195 0.000 1.120 109 R CA 0.038 56.212 56.100 0.123 0.000 0.958 109 R CB 0.631 30.976 30.300 0.074 0.000 1.215 109 R HN 1.849 nan 8.270 nan 0.000 0.427 110 V N 1.071 121.116 119.914 0.218 0.000 2.465 110 V HA 0.792 4.916 4.120 0.006 0.000 0.279 110 V C 0.135 176.379 176.094 0.250 0.000 1.045 110 V CA -0.949 61.533 62.300 0.304 0.000 0.938 110 V CB 1.309 33.299 31.823 0.278 0.000 0.986 110 V HN 0.694 nan 8.190 nan 0.000 0.467 111 I N 5.044 125.715 120.570 0.169 0.000 2.382 111 I HA 0.591 4.765 4.170 0.006 0.000 0.286 111 I C 0.706 176.880 176.117 0.095 0.000 1.002 111 I CA -0.152 61.210 61.300 0.104 0.000 1.135 111 I CB 1.023 39.011 38.000 -0.020 0.000 1.288 111 I HN 0.847 nan 8.210 nan 0.000 0.448 112 G N 2.881 111.729 108.800 0.080 0.000 2.335 112 G HA2 0.557 4.521 3.960 0.006 0.000 0.316 112 G HA3 0.557 4.521 3.960 0.006 0.000 0.316 112 G C -0.581 173.865 174.900 -0.756 0.000 1.129 112 G CA -0.233 44.600 45.100 -0.445 0.000 0.899 112 G HN 0.766 nan 8.290 nan 0.000 0.448 113 D N 2.052 122.068 120.400 -0.640 0.000 2.446 113 D HA 0.625 5.269 4.640 0.006 0.000 0.251 113 D C -0.374 175.774 176.300 -0.253 0.000 1.137 113 D CA -0.709 53.022 54.000 -0.448 0.000 0.890 113 D CB 0.279 40.926 40.800 -0.255 0.000 1.071 113 D HN 0.439 nan 8.370 nan 0.000 0.528 114 F N 0.448 120.209 119.950 -0.315 0.000 2.458 114 F HA 0.588 5.119 4.527 0.006 0.000 0.330 114 F C 0.715 176.302 175.800 -0.354 0.000 1.082 114 F CA -1.105 56.626 58.000 -0.449 0.000 0.995 114 F CB 2.307 40.981 39.000 -0.543 0.000 1.170 114 F HN 0.063 nan 8.300 nan 0.000 0.478 115 K N 2.349 122.640 120.400 -0.181 0.000 2.426 115 K HA 0.543 4.866 4.320 0.006 0.000 0.254 115 K C -1.376 175.131 176.600 -0.155 0.000 0.936 115 K CA -0.840 55.346 56.287 -0.167 0.000 0.801 115 K CB 2.796 35.211 32.500 -0.143 0.000 1.139 115 K HN 0.466 nan 8.250 nan 0.000 0.424 116 V N 1.949 121.803 119.914 -0.101 0.000 2.555 116 V HA 0.613 4.737 4.120 0.006 0.000 0.302 116 V C -1.145 174.973 176.094 0.040 0.000 1.038 116 V CA -0.520 61.784 62.300 0.007 0.000 0.887 116 V CB 1.784 33.687 31.823 0.133 0.000 0.991 116 V HN 0.438 nan 8.190 nan 0.000 0.434 117 V N 5.951 125.920 119.914 0.092 0.000 2.378 117 V HA 0.801 4.925 4.120 0.006 0.000 0.288 117 V C 0.710 176.901 176.094 0.161 0.000 1.016 117 V CA 0.232 62.602 62.300 0.117 0.000 0.840 117 V CB 1.372 33.261 31.823 0.109 0.000 0.994 117 V HN 1.199 nan 8.190 nan 0.000 0.431 118 G N 2.907 111.797 108.800 0.149 0.000 2.487 118 G HA2 0.712 4.676 3.960 0.006 0.000 0.314 118 G HA3 0.712 4.676 3.960 0.006 0.000 0.314 118 G C -0.321 174.718 174.900 0.232 0.000 1.267 118 G CA -0.281 44.936 45.100 0.196 0.000 0.937 118 G HN 0.760 nan 8.290 nan 0.000 0.481 119 T N -1.251 113.437 114.554 0.222 0.000 2.883 119 T HA 0.654 5.007 4.350 0.006 0.000 0.296 119 T C 0.946 175.663 174.700 0.027 0.000 1.117 119 T CA 0.146 62.338 62.100 0.153 0.000 1.006 119 T CB 1.670 70.600 68.868 0.103 0.000 1.191 119 T HN 2.074 nan 8.240 nan 0.000 0.508 120 G N 0.238 109.064 108.800 0.043 0.000 2.155 120 G HA2 -0.220 3.743 3.960 0.006 0.000 0.257 120 G HA3 -0.220 3.743 3.960 0.006 0.000 0.257 120 G C -0.167 174.665 174.900 -0.113 0.000 0.983 120 G CA -0.076 44.997 45.100 -0.046 0.000 0.676 120 G HN 0.759 nan 8.290 nan 0.000 0.528 121 F N 2.689 122.663 119.950 0.040 0.000 2.444 121 F HA 0.384 4.915 4.527 0.006 0.000 0.360 121 F C -0.774 175.117 175.800 0.151 0.000 1.106 121 F CA -1.952 56.073 58.000 0.042 0.000 1.170 121 F CB 0.830 39.778 39.000 -0.088 0.000 1.113 121 F HN -0.060 nan 8.300 nan 0.000 0.521 122 P HA 0.025 nan 4.420 nan 0.000 0.271 122 P C 0.319 177.794 177.300 0.293 0.000 1.233 122 P CA -0.047 63.179 63.100 0.210 0.000 0.789 122 P CB 1.001 32.784 31.700 0.138 0.000 0.951 123 E N 0.690 120.996 120.200 0.176 0.000 2.085 123 E HA -0.217 4.137 4.350 0.006 0.000 0.194 123 E C 0.936 177.641 176.600 0.176 0.000 0.994 123 E CA 2.034 58.500 56.400 0.111 0.000 0.801 123 E CB -0.594 29.108 29.700 0.003 0.000 0.743 123 E HN 0.626 nan 8.360 nan 0.000 0.453 124 D N -0.602 119.878 120.400 0.133 0.000 2.323 124 D HA 0.005 4.649 4.640 0.006 0.000 0.239 124 D C 0.072 176.430 176.300 0.096 0.000 1.129 124 D CA -0.035 54.025 54.000 0.101 0.000 0.865 124 D CB 0.085 40.921 40.800 0.060 0.000 0.913 124 D HN -0.085 nan 8.370 nan 0.000 0.517 125 S N -0.941 114.854 115.700 0.158 0.000 2.568 125 S HA 0.197 4.671 4.470 0.006 0.000 0.282 125 S C 1.921 176.433 174.600 -0.148 0.000 1.338 125 S CA -0.137 58.074 58.200 0.019 0.000 1.045 125 S CB 0.773 64.007 63.200 0.056 0.000 0.873 125 S HN 0.309 nan 8.310 nan 0.000 0.516 126 V N 5.865 125.546 119.914 -0.387 0.000 2.568 126 V HA -0.099 4.024 4.120 0.006 0.000 0.253 126 V C 2.017 177.845 176.094 -0.443 0.000 1.072 126 V CA 2.496 64.527 62.300 -0.448 0.000 1.084 126 V CB -1.241 30.157 31.823 -0.708 0.000 0.676 126 V HN 1.003 nan 8.190 nan 0.000 0.469 127 I N -4.476 115.738 120.570 -0.593 0.000 2.756 127 I HA -0.048 4.126 4.170 0.006 0.000 0.262 127 I C 1.822 177.634 176.117 -0.508 0.000 1.225 127 I CA 1.299 62.221 61.300 -0.629 0.000 1.472 127 I CB -0.478 36.967 38.000 -0.926 0.000 1.094 127 I HN 0.230 nan 8.210 nan 0.000 0.454 128 F N 1.351 121.211 119.950 -0.150 0.000 2.668 128 F HA 0.383 4.914 4.527 0.007 0.000 0.297 128 F C 2.004 177.756 175.800 -0.080 0.000 1.124 128 F CA 0.403 58.349 58.000 -0.090 0.000 1.353 128 F CB 0.340 39.300 39.000 -0.067 0.000 0.992 128 F HN 0.194 nan 8.300 nan 0.000 0.524 129 T N -2.077 112.490 114.554 0.021 0.000 2.969 129 T HA 0.273 4.627 4.350 0.006 0.000 0.258 129 T C 1.131 175.819 174.700 -0.020 0.000 0.962 129 T CA 0.707 62.807 62.100 0.000 0.000 0.903 129 T CB -0.345 68.506 68.868 -0.029 0.000 1.177 129 T HN 0.144 nan 8.240 nan 0.000 0.511 130 D N -0.268 120.112 120.400 -0.034 0.000 2.911 130 D HA -0.049 4.595 4.640 0.006 0.000 0.227 130 D C 1.272 177.546 176.300 -0.044 0.000 1.164 130 D CA 2.178 56.168 54.000 -0.017 0.000 0.782 130 D CB -2.584 38.224 40.800 0.013 0.000 1.094 130 D HN 1.092 nan 8.370 nan 0.000 0.425 131 K N -0.606 119.748 120.400 -0.077 0.000 2.365 131 K HA 0.564 4.888 4.320 0.006 0.000 0.197 131 K C 1.183 177.712 176.600 -0.119 0.000 1.042 131 K CA 0.843 57.079 56.287 -0.084 0.000 0.987 131 K CB -0.091 32.362 32.500 -0.078 0.000 0.779 131 K HN 0.936 nan 8.250 nan 0.000 0.484 132 I N 1.707 122.176 120.570 -0.169 0.000 2.533 132 I HA 0.112 4.285 4.170 0.006 0.000 0.284 132 I C 1.391 177.232 176.117 -0.460 0.000 1.109 132 I CA -0.106 61.047 61.300 -0.245 0.000 1.412 132 I CB 1.176 38.996 38.000 -0.301 0.000 1.396 132 I HN 0.420 nan 8.210 nan 0.000 0.543 133 I N 3.867 124.195 120.570 -0.403 0.000 3.939 133 I HA 0.303 4.477 4.170 0.006 0.000 0.313 133 I C 0.540 176.367 176.117 -0.484 0.000 1.274 133 I CA -0.163 60.882 61.300 -0.424 0.000 1.301 133 I CB 0.171 38.076 38.000 -0.160 0.000 1.105 133 I HN 0.616 nan 8.210 nan 0.000 0.427 134 R N 1.066 121.379 120.500 -0.313 0.000 2.709 134 R HA 0.544 4.888 4.340 0.006 0.000 0.270 134 R C -1.255 175.205 176.300 0.267 0.000 1.038 134 R CA -0.434 55.681 56.100 0.026 0.000 0.872 134 R CB 0.708 31.064 30.300 0.094 0.000 1.259 134 R HN 0.108 nan 8.270 nan 0.000 0.473 135 S N 0.992 116.920 115.700 0.379 0.000 2.608 135 S HA 0.552 5.026 4.470 0.006 0.000 0.291 135 S C -0.475 174.172 174.600 0.078 0.000 1.146 135 S CA -1.014 57.300 58.200 0.191 0.000 1.043 135 S CB 1.209 64.467 63.200 0.096 0.000 1.037 135 S HN 0.594 nan 8.310 nan 0.000 0.520 136 N N 0.418 119.106 118.700 -0.021 0.000 2.502 136 N HA 0.591 5.335 4.740 0.006 0.000 0.280 136 N C -0.177 175.285 175.510 -0.081 0.000 1.223 136 N CA -0.591 52.458 53.050 -0.002 0.000 0.966 136 N CB 1.152 39.669 38.487 0.051 0.000 1.203 136 N HN 0.916 nan 8.380 nan 0.000 0.565 137 A N 0.004 122.786 122.820 -0.062 0.000 2.445 137 A HA 0.453 4.777 4.320 0.006 0.000 0.242 137 A C 0.461 177.937 177.584 -0.179 0.000 1.075 137 A CA 0.051 51.993 52.037 -0.158 0.000 0.777 137 A CB -0.277 18.723 19.000 -0.001 0.000 1.013 137 A HN 0.692 nan 8.150 nan 0.000 0.493 138 T N -1.756 112.612 114.554 -0.309 0.000 2.901 138 T HA 0.658 5.012 4.350 0.006 0.000 0.293 138 T C -0.876 173.752 174.700 -0.121 0.000 1.084 138 T CA -0.726 61.239 62.100 -0.226 0.000 1.008 138 T CB 1.474 70.104 68.868 -0.397 0.000 1.170 138 T HN 0.739 nan 8.240 nan 0.000 0.509 139 V N 1.486 121.417 119.914 0.028 0.000 2.409 139 V HA 0.460 4.584 4.120 0.006 0.000 0.290 139 V C -0.085 176.087 176.094 0.129 0.000 1.017 139 V CA -0.778 61.609 62.300 0.146 0.000 0.841 139 V CB 1.214 33.203 31.823 0.276 0.000 1.003 139 V HN 1.052 nan 8.190 nan 0.000 0.426 140 E N 3.279 123.518 120.200 0.064 0.000 2.283 140 E HA 0.307 4.661 4.350 0.006 0.000 0.278 140 E C -0.650 176.068 176.600 0.197 0.000 1.027 140 E CA -0.610 55.888 56.400 0.162 0.000 0.843 140 E CB 0.842 30.580 29.700 0.062 0.000 1.062 140 E HN 0.825 nan 8.360 nan 0.000 0.401 141 H N 4.609 123.767 119.070 0.147 0.000 2.604 141 H HA 0.353 4.914 4.556 0.009 0.000 0.306 141 H C -1.168 174.138 175.328 -0.037 0.000 1.075 141 H CA -0.499 55.561 56.048 0.020 0.000 1.357 141 H CB 0.389 30.224 29.762 0.123 0.000 1.426 141 H HN 0.352 nan 8.280 nan 0.000 0.470 142 L N 7.129 128.108 121.223 -0.407 0.000 2.333 142 L HA 0.340 4.684 4.340 0.006 0.000 0.280 142 L C -0.535 176.151 176.870 -0.307 0.000 1.004 142 L CA -0.758 53.944 54.840 -0.230 0.000 0.820 142 L CB 1.294 43.252 42.059 -0.168 0.000 1.247 142 L HN 0.789 nan 8.230 nan 0.000 0.416 143 H N 2.542 121.482 119.070 -0.217 0.000 2.930 143 H HA 0.549 5.108 4.556 0.005 0.000 0.371 143 H C -3.194 172.098 175.328 -0.059 0.000 1.169 143 H CA -2.602 53.349 56.048 -0.160 0.000 1.157 143 H CB 2.273 31.980 29.762 -0.092 0.000 1.789 143 H HN 0.231 nan 8.280 nan 0.000 0.547 144 P HA 0.110 nan 4.420 nan 0.000 0.276 144 P C 0.863 178.075 177.300 -0.147 0.000 1.230 144 P CA -0.065 62.960 63.100 -0.126 0.000 0.776 144 P CB 0.981 32.700 31.700 0.032 0.000 0.888 145 M N 2.144 121.664 119.600 -0.133 0.000 2.325 145 M HA 0.287 4.771 4.480 0.006 0.000 0.265 145 M C 1.199 177.507 176.300 0.012 0.000 1.094 145 M CA 2.036 57.312 55.300 -0.040 0.000 1.161 145 M CB -1.166 31.417 32.600 -0.028 0.000 1.358 145 M HN 0.518 nan 8.290 nan 0.000 0.446 146 G N -0.346 108.459 108.800 0.008 0.000 3.253 146 G HA2 0.443 4.407 3.960 0.006 0.000 0.175 146 G HA3 0.443 4.407 3.960 0.006 0.000 0.175 146 G C -0.054 174.806 174.900 -0.066 0.000 1.098 146 G CA 0.799 45.892 45.100 -0.011 0.000 0.790 146 G HN 0.443 nan 8.290 nan 0.000 0.648 147 D N -1.302 119.030 120.400 -0.113 0.000 2.271 147 D HA 0.106 4.750 4.640 0.006 0.000 0.206 147 D C 1.454 177.503 176.300 -0.420 0.000 0.967 147 D CA 1.397 55.234 54.000 -0.271 0.000 0.867 147 D CB -0.579 40.110 40.800 -0.185 0.000 0.960 147 D HN 0.476 nan 8.370 nan 0.000 0.509 148 N N -0.055 118.587 118.700 -0.096 0.000 2.171 148 N HA 0.361 5.105 4.740 0.006 0.000 0.212 148 N C 0.001 175.713 175.510 0.336 0.000 1.184 148 N CA -0.056 53.059 53.050 0.109 0.000 0.888 148 N CB 0.778 39.338 38.487 0.121 0.000 1.038 148 N HN 0.055 nan 8.380 nan 0.000 0.517 149 V N 1.124 121.189 119.914 0.252 0.000 2.487 149 V HA 0.615 4.739 4.120 0.006 0.000 0.298 149 V C -1.077 175.082 176.094 0.109 0.000 1.028 149 V CA -0.865 61.566 62.300 0.217 0.000 0.860 149 V CB 1.559 33.455 31.823 0.122 0.000 0.991 149 V HN 0.413 nan 8.190 nan 0.000 0.427 150 L N 5.901 127.152 121.223 0.047 0.000 2.305 150 L HA 0.634 4.977 4.340 0.006 0.000 0.284 150 L C -0.304 176.548 176.870 -0.030 0.000 1.013 150 L CA -0.015 54.754 54.840 -0.119 0.000 0.819 150 L CB 1.882 43.775 42.059 -0.276 0.000 1.227 150 L HN 0.477 nan 8.230 nan 0.000 0.417 151 V N 4.103 123.922 119.914 -0.159 0.000 2.439 151 V HA 0.775 4.899 4.120 0.006 0.000 0.282 151 V C 0.640 176.770 176.094 0.060 0.000 1.039 151 V CA -0.410 61.851 62.300 -0.064 0.000 0.913 151 V CB 1.093 32.822 31.823 -0.156 0.000 0.983 151 V HN 0.869 nan 8.190 nan 0.000 0.460 152 G N 2.316 111.199 108.800 0.139 0.000 2.448 152 G HA2 0.628 4.592 3.960 0.006 0.000 0.324 152 G HA3 0.628 4.592 3.960 0.006 0.000 0.324 152 G C -0.843 174.158 174.900 0.169 0.000 1.203 152 G CA -0.510 44.706 45.100 0.194 0.000 0.954 152 G HN 0.801 nan 8.290 nan 0.000 0.480 153 S N 0.282 116.100 115.700 0.197 0.000 2.575 153 S HA 0.815 5.289 4.470 0.006 0.000 0.278 153 S C -1.220 173.480 174.600 0.167 0.000 1.139 153 S CA -0.841 57.407 58.200 0.079 0.000 0.954 153 S CB 0.705 63.932 63.200 0.045 0.000 1.054 153 S HN 1.341 nan 8.310 nan 0.000 0.483 154 F N 1.933 121.878 119.950 -0.008 0.000 2.596 154 F HA 0.892 5.423 4.527 0.007 0.000 0.311 154 F C -0.461 175.233 175.800 -0.176 0.000 1.116 154 F CA -1.072 56.886 58.000 -0.070 0.000 0.957 154 F CB 0.827 39.783 39.000 -0.073 0.000 1.250 154 F HN 0.704 nan 8.300 nan 0.000 0.444 155 A N 3.486 126.295 122.820 -0.020 0.000 2.302 155 A HA 0.881 5.205 4.320 0.006 0.000 0.285 155 A C -0.460 176.985 177.584 -0.232 0.000 1.105 155 A CA -0.718 51.200 52.037 -0.198 0.000 0.816 155 A CB 0.982 19.880 19.000 -0.169 0.000 1.067 155 A HN 1.002 nan 8.150 nan 0.000 0.489 156 R N -0.335 119.813 120.500 -0.586 0.000 2.643 156 R HA 0.576 4.920 4.340 0.006 0.000 0.269 156 R C -0.955 174.934 176.300 -0.686 0.000 1.037 156 R CA 0.064 55.734 56.100 -0.717 0.000 0.894 156 R CB 2.020 31.652 30.300 -1.113 0.000 1.238 156 R HN 0.967 nan 8.270 nan 0.000 0.459 157 T N -0.527 113.789 114.554 -0.397 0.000 2.916 157 T HA 0.624 4.978 4.350 0.006 0.000 0.292 157 T C -0.761 173.847 174.700 -0.154 0.000 1.064 157 T CA -0.629 61.393 62.100 -0.129 0.000 1.011 157 T CB 1.133 70.046 68.868 0.076 0.000 1.152 157 T HN 0.237 nan 8.240 nan 0.000 0.510 158 F N 0.790 120.926 119.950 0.311 0.000 2.469 158 F HA 0.581 5.112 4.527 0.008 0.000 0.332 158 F C 0.900 176.813 175.800 0.189 0.000 1.103 158 F CA -0.826 57.335 58.000 0.269 0.000 0.979 158 F CB 2.187 41.387 39.000 0.333 0.000 1.137 158 F HN 0.544 nan 8.300 nan 0.000 0.463 159 S N 3.568 119.402 115.700 0.224 0.000 2.548 159 S HA 0.513 4.987 4.470 0.006 0.000 0.277 159 S C -0.178 174.411 174.600 -0.018 0.000 1.315 159 S CA -0.567 57.619 58.200 -0.023 0.000 1.050 159 S CB 0.347 63.511 63.200 -0.060 0.000 0.918 159 S HN 0.359 nan 8.310 nan 0.000 0.497 160 L N 2.516 123.684 121.223 -0.092 0.000 2.358 160 L HA 0.544 4.888 4.340 0.006 0.000 0.268 160 L C 2.017 178.834 176.870 -0.088 0.000 1.032 160 L CA -0.935 53.866 54.840 -0.065 0.000 0.805 160 L CB 0.512 42.553 42.059 -0.030 0.000 1.253 160 L HN 0.743 nan 8.230 nan 0.000 0.452 161 R N 0.798 121.254 120.500 -0.073 0.000 2.105 161 R HA -0.169 4.175 4.340 0.006 0.000 0.239 161 R C 1.358 177.628 176.300 -0.051 0.000 1.135 161 R CA 2.314 58.378 56.100 -0.060 0.000 0.967 161 R CB -1.668 28.604 30.300 -0.048 0.000 0.861 161 R HN 0.867 nan 8.270 nan 0.000 0.442 162 D N -1.743 118.629 120.400 -0.047 0.000 2.264 162 D HA 0.157 4.800 4.640 0.006 0.000 0.208 162 D C 1.412 177.683 176.300 -0.048 0.000 0.966 162 D CA 1.725 55.703 54.000 -0.036 0.000 0.864 162 D CB 0.205 40.992 40.800 -0.021 0.000 0.933 162 D HN 0.683 nan 8.370 nan 0.000 0.499 163 G N -0.805 107.942 108.800 -0.088 0.000 2.201 163 G HA2 -0.150 3.813 3.960 0.006 0.000 0.212 163 G HA3 -0.150 3.813 3.960 0.006 0.000 0.212 163 G C 0.738 175.509 174.900 -0.215 0.000 0.994 163 G CA -0.117 44.908 45.100 -0.126 0.000 0.644 163 G HN 0.635 nan 8.290 nan 0.000 0.508 164 G N -0.863 107.841 108.800 -0.160 0.000 2.494 164 G HA2 0.580 4.544 3.960 0.006 0.000 0.270 164 G HA3 0.580 4.544 3.960 0.006 0.000 0.270 164 G C -0.572 174.137 174.900 -0.319 0.000 1.423 164 G CA -0.608 44.419 45.100 -0.121 0.000 1.055 164 G HN 0.417 nan 8.290 nan 0.000 0.536 165 Y N -2.336 118.045 120.300 0.134 0.000 2.512 165 Y HA 0.450 5.004 4.550 0.006 0.000 0.348 165 Y C -1.245 174.835 175.900 0.300 0.000 0.990 165 Y CA -0.719 57.492 58.100 0.186 0.000 1.033 165 Y CB 2.515 41.050 38.460 0.124 0.000 1.259 165 Y HN 0.493 nan 8.280 nan 0.000 0.461 166 Y N 2.854 123.391 120.300 0.395 0.000 2.328 166 Y HA 0.595 5.149 4.550 0.007 0.000 0.333 166 Y C -0.553 175.656 175.900 0.515 0.000 0.958 166 Y CA -1.231 57.118 58.100 0.415 0.000 1.167 166 Y CB 1.116 39.814 38.460 0.396 0.000 1.151 166 Y HN 0.554 nan 8.280 nan 0.000 0.470 167 S N 6.277 122.013 115.700 0.060 0.000 2.568 167 S HA 0.896 5.370 4.470 0.006 0.000 0.302 167 S C -0.965 173.586 174.600 -0.081 0.000 1.082 167 S CA -0.573 57.616 58.200 -0.018 0.000 1.009 167 S CB 1.617 64.793 63.200 -0.041 0.000 1.069 167 S HN 0.649 nan 8.310 nan 0.000 0.500 168 F N -0.463 119.266 119.950 -0.367 0.000 2.664 168 F HA 0.857 5.388 4.527 0.007 0.000 0.317 168 F C -1.046 174.524 175.800 -0.383 0.000 1.108 168 F CA -1.524 56.159 58.000 -0.528 0.000 0.957 168 F CB 1.257 39.548 39.000 -1.181 0.000 1.365 168 F HN 0.592 nan 8.300 nan 0.000 0.475 169 V N -0.096 119.667 119.914 -0.251 0.000 2.680 169 V HA 0.898 5.022 4.120 0.006 0.000 0.309 169 V C -1.282 174.647 176.094 -0.276 0.000 1.052 169 V CA -1.000 61.126 62.300 -0.289 0.000 0.908 169 V CB 1.220 32.928 31.823 -0.192 0.000 1.001 169 V HN 0.857 nan 8.190 nan 0.000 0.431 170 V N 2.705 122.343 119.914 -0.460 0.000 2.588 170 V HA 0.567 4.691 4.120 0.006 0.000 0.304 170 V C -1.039 174.835 176.094 -0.366 0.000 1.042 170 V CA -0.292 61.716 62.300 -0.487 0.000 0.877 170 V CB 1.793 33.002 31.823 -1.024 0.000 0.996 170 V HN 1.015 nan 8.190 nan 0.000 0.425 171 D N 2.550 122.849 120.400 -0.169 0.000 2.391 171 D HA 0.611 5.254 4.640 0.006 0.000 0.245 171 D C -0.701 175.603 176.300 0.007 0.000 1.069 171 D CA -0.041 53.921 54.000 -0.064 0.000 0.831 171 D CB 2.294 43.082 40.800 -0.020 0.000 1.204 171 D HN 0.566 nan 8.370 nan 0.000 0.503 172 S N 0.421 116.158 115.700 0.061 0.000 2.536 172 S HA 0.714 5.188 4.470 0.006 0.000 0.298 172 S C 0.017 174.699 174.600 0.136 0.000 1.083 172 S CA -0.740 57.536 58.200 0.127 0.000 0.995 172 S CB 1.548 64.863 63.200 0.192 0.000 1.058 172 S HN 0.623 nan 8.310 nan 0.000 0.488 173 H N 1.775 120.933 119.070 0.147 0.000 2.708 173 H HA 0.676 5.236 4.556 0.006 0.000 0.320 173 H C -0.244 175.195 175.328 0.185 0.000 0.991 173 H CA -1.125 55.010 56.048 0.145 0.000 1.243 173 H CB 0.614 30.448 29.762 0.120 0.000 1.446 173 H HN 0.711 nan 8.280 nan 0.000 0.502 174 M N 1.658 121.396 119.600 0.230 0.000 2.111 174 M HA 0.431 4.915 4.480 0.006 0.000 0.351 174 M C -0.002 176.502 176.300 0.340 0.000 1.214 174 M CA -0.746 54.729 55.300 0.293 0.000 1.120 174 M CB -0.710 32.123 32.600 0.387 0.000 1.443 174 M HN 0.914 nan 8.290 nan 0.000 0.429 175 H N 3.417 122.633 119.070 0.243 0.000 2.800 175 H HA 0.556 5.116 4.556 0.006 0.000 0.291 175 H C -1.594 173.870 175.328 0.227 0.000 1.076 175 H CA -0.293 55.906 56.048 0.252 0.000 1.452 175 H CB 0.161 30.022 29.762 0.164 0.000 1.461 175 H HN 0.688 nan 8.280 nan 0.000 0.488 176 F N 2.527 122.593 119.950 0.194 0.000 2.399 176 F HA 0.303 4.835 4.527 0.008 0.000 0.334 176 F C 1.613 177.505 175.800 0.155 0.000 1.097 176 F CA -0.643 57.482 58.000 0.208 0.000 1.076 176 F CB 1.913 41.048 39.000 0.226 0.000 1.162 176 F HN 0.648 nan 8.300 nan 0.000 0.495 177 K N 2.666 123.232 120.400 0.276 0.000 1.998 177 K HA -0.116 4.208 4.320 0.006 0.000 0.228 177 K C 0.818 177.504 176.600 0.144 0.000 1.053 177 K CA 1.983 58.375 56.287 0.175 0.000 0.988 177 K CB -0.798 31.789 32.500 0.145 0.000 0.735 177 K HN 0.989 nan 8.250 nan 0.000 0.448 178 S N -2.423 113.355 115.700 0.130 0.000 3.716 178 S HA 0.016 4.490 4.470 0.006 0.000 0.741 178 S C 0.317 175.052 174.600 0.225 0.000 1.683 178 S CA 0.486 58.768 58.200 0.136 0.000 1.667 178 S CB -1.475 61.787 63.200 0.104 0.000 0.373 178 S HN 1.059 nan 8.310 nan 0.000 0.933 179 A N 1.413 124.365 122.820 0.219 0.000 2.855 179 A HA 0.632 4.955 4.320 0.006 0.000 0.301 179 A C 0.437 178.101 177.584 0.133 0.000 1.076 179 A CA 0.306 52.427 52.037 0.141 0.000 1.004 179 A CB -0.506 18.562 19.000 0.113 0.000 1.152 179 A HN 2.229 nan 8.150 nan 0.000 0.531 180 I N -0.881 119.714 120.570 0.042 0.000 8.970 180 I HA -0.236 3.937 4.170 0.006 0.000 0.126 180 I C 1.084 177.119 176.117 -0.138 0.000 1.865 180 I CA 0.543 61.755 61.300 -0.147 0.000 2.038 180 I CB -1.246 36.668 38.000 -0.144 0.000 3.930 180 I HN 0.614 nan 8.210 nan 0.000 0.169 181 H N 3.647 122.511 119.070 -0.343 0.000 2.319 181 H HA -0.010 4.549 4.556 0.004 0.000 0.299 181 H C -1.302 173.679 175.328 -0.577 0.000 1.092 181 H CA 2.272 57.973 56.048 -0.579 0.000 1.302 181 H CB -0.935 28.434 29.762 -0.655 0.000 1.373 181 H HN 0.533 nan 8.280 nan 0.000 0.497 182 P HA 0.187 nan 4.420 nan 0.000 0.346 182 P C 0.900 178.034 177.300 -0.276 0.000 1.306 182 P CA 0.472 63.295 63.100 -0.462 0.000 0.778 182 P CB 0.402 31.732 31.700 -0.617 0.000 1.710 183 S N -1.117 114.444 115.700 -0.231 0.000 2.584 183 S HA 0.010 4.484 4.470 0.006 0.000 0.240 183 S C 1.669 176.176 174.600 -0.155 0.000 0.975 183 S CA 1.141 59.238 58.200 -0.171 0.000 0.949 183 S CB -1.750 61.365 63.200 -0.143 0.000 0.761 183 S HN 0.521 nan 8.310 nan 0.000 0.536 184 I N -0.026 120.442 120.570 -0.170 0.000 3.136 184 I HA 0.667 4.841 4.170 0.006 0.000 0.286 184 I C 0.975 177.079 176.117 -0.022 0.000 1.091 184 I CA 0.835 62.062 61.300 -0.122 0.000 1.768 184 I CB -1.607 36.334 38.000 -0.098 0.000 1.240 184 I HN 1.042 nan 8.210 nan 0.000 0.738 185 L N 0.067 121.261 121.223 -0.049 0.000 3.153 185 L HA 0.704 5.048 4.340 0.006 0.000 0.354 185 L C 1.020 177.865 176.870 -0.043 0.000 1.300 185 L CA 0.946 55.776 54.840 -0.017 0.000 0.831 185 L CB -1.343 40.712 42.059 -0.007 0.000 1.209 185 L HN 0.979 nan 8.230 nan 0.000 0.574 186 Q N -0.610 119.156 119.800 -0.058 0.000 2.324 186 Q HA 0.409 4.753 4.340 0.006 0.000 0.207 186 Q C 1.200 177.178 176.000 -0.035 0.000 0.928 186 Q CA 1.584 57.352 55.803 -0.058 0.000 0.890 186 Q CB -0.547 28.145 28.738 -0.076 0.000 1.001 186 Q HN 1.923 nan 8.270 nan 0.000 0.517 187 N N -0.036 118.647 118.700 -0.029 0.000 2.520 187 N HA 0.487 5.231 4.740 0.006 0.000 0.273 187 N C 0.967 176.495 175.510 0.031 0.000 1.155 187 N CA 0.319 53.373 53.050 0.007 0.000 0.967 187 N CB 0.731 39.231 38.487 0.021 0.000 1.092 187 N HN 1.221 nan 8.380 nan 0.000 0.457 188 G N -1.283 107.529 108.800 0.021 0.000 3.732 188 G HA2 0.556 4.520 3.960 0.006 0.000 0.220 188 G HA3 0.556 4.520 3.960 0.006 0.000 0.220 188 G C 0.356 175.262 174.900 0.010 0.000 0.903 188 G CA 0.737 45.847 45.100 0.017 0.000 0.896 188 G HN 1.951 nan 8.290 nan 0.000 0.685 189 G N -0.430 108.364 108.800 -0.010 0.000 2.324 189 G HA2 0.623 4.587 3.960 0.006 0.000 0.293 189 G HA3 0.623 4.587 3.960 0.006 0.000 0.293 189 G C -2.974 171.841 174.900 -0.142 0.000 1.297 189 G CA 0.186 45.258 45.100 -0.047 0.000 0.853 189 G HN 0.439 nan 8.290 nan 0.000 0.535 190 P HA 0.585 nan 4.420 nan 0.000 0.275 190 P C -0.673 176.210 177.300 -0.695 0.000 1.266 190 P CA -0.247 62.500 63.100 -0.589 0.000 0.793 190 P CB 1.079 32.132 31.700 -1.079 0.000 1.074 191 M N 0.476 119.607 119.600 -0.782 0.000 2.456 191 M HA 0.519 5.002 4.480 0.006 0.000 0.324 191 M C -1.676 174.018 176.300 -1.010 0.000 1.124 191 M CA -0.675 54.181 55.300 -0.739 0.000 0.959 191 M CB 0.840 33.199 32.600 -0.402 0.000 1.692 191 M HN 0.143 nan 8.290 nan 0.000 0.444 192 F N 2.942 122.479 119.950 -0.690 0.000 2.469 192 F HA 0.787 5.316 4.527 0.002 0.000 0.332 192 F C 0.055 175.425 175.800 -0.718 0.000 1.103 192 F CA -0.852 56.671 58.000 -0.796 0.000 0.979 192 F CB 1.777 39.995 39.000 -1.303 0.000 1.137 192 F HN 0.692 nan 8.300 nan 0.000 0.463 193 A N 4.010 126.709 122.820 -0.202 0.000 2.293 193 A HA 0.543 4.867 4.320 0.006 0.000 0.312 193 A C -1.314 176.297 177.584 0.045 0.000 1.309 193 A CA -0.484 51.471 52.037 -0.137 0.000 0.839 193 A CB -0.001 18.847 19.000 -0.252 0.000 1.155 193 A HN 0.660 nan 8.150 nan 0.000 0.501 194 F N 3.458 123.477 119.950 0.114 0.000 2.427 194 F HA 0.617 5.148 4.527 0.006 0.000 0.352 194 F C 0.446 176.261 175.800 0.025 0.000 1.100 194 F CA 0.048 58.127 58.000 0.132 0.000 1.191 194 F CB 0.657 39.805 39.000 0.247 0.000 1.128 194 F HN 0.579 nan 8.300 nan 0.000 0.533 195 R N 5.590 125.635 120.500 -0.758 0.000 2.725 195 R HA 0.632 4.976 4.340 0.006 0.000 0.277 195 R C -1.223 174.620 176.300 -0.762 0.000 0.987 195 R CA -1.218 54.523 56.100 -0.599 0.000 0.901 195 R CB 2.797 32.859 30.300 -0.396 0.000 1.207 195 R HN 0.821 nan 8.270 nan 0.000 0.463 196 R N -0.537 119.729 120.500 -0.389 0.000 2.707 196 R HA 0.671 5.015 4.340 0.006 0.000 0.272 196 R C -1.191 175.131 176.300 0.037 0.000 1.011 196 R CA -0.969 55.019 56.100 -0.186 0.000 0.893 196 R CB 1.652 31.877 30.300 -0.124 0.000 1.233 196 R HN 0.383 nan 8.270 nan 0.000 0.464 197 V N -1.696 118.264 119.914 0.077 0.000 2.876 197 V HA 0.618 4.742 4.120 0.006 0.000 0.312 197 V C -0.800 175.378 176.094 0.139 0.000 1.085 197 V CA -0.939 61.436 62.300 0.126 0.000 0.945 197 V CB 2.231 34.137 31.823 0.137 0.000 1.017 197 V HN 0.805 nan 8.190 nan 0.000 0.428 198 E N 2.008 122.285 120.200 0.129 0.000 2.166 198 E HA 0.560 4.913 4.350 0.006 0.000 0.275 198 E C -1.024 175.594 176.600 0.030 0.000 0.941 198 E CA -0.288 56.171 56.400 0.098 0.000 0.784 198 E CB 2.455 32.221 29.700 0.110 0.000 1.115 198 E HN 0.880 nan 8.360 nan 0.000 0.399 199 E N 1.956 122.146 120.200 -0.017 0.000 2.210 199 E HA 0.400 4.754 4.350 0.006 0.000 0.266 199 E C -0.982 175.449 176.600 -0.281 0.000 0.883 199 E CA -0.693 55.542 56.400 -0.275 0.000 0.761 199 E CB 1.323 30.808 29.700 -0.358 0.000 1.156 199 E HN 0.085 nan 8.360 nan 0.000 0.412 200 L N 4.075 125.082 121.223 -0.360 0.000 2.433 200 L HA 0.332 4.676 4.340 0.006 0.000 0.256 200 L C -1.022 175.778 176.870 -0.116 0.000 1.063 200 L CA -0.577 54.166 54.840 -0.162 0.000 0.922 200 L CB 0.103 42.133 42.059 -0.047 0.000 1.238 200 L HN 0.477 nan 8.230 nan 0.000 0.466 201 H N 0.111 119.097 119.070 -0.140 0.000 2.492 201 H HA 0.837 5.397 4.556 0.006 0.000 0.345 201 H C 0.087 175.346 175.328 -0.115 0.000 1.136 201 H CA -0.791 55.133 56.048 -0.206 0.000 1.202 201 H CB 2.218 31.681 29.762 -0.499 0.000 1.524 201 H HN 0.528 nan 8.280 nan 0.000 0.506 202 S N 1.101 116.823 115.700 0.037 0.000 2.806 202 S HA 0.181 4.655 4.470 0.006 0.000 0.315 202 S C 1.033 175.595 174.600 -0.065 0.000 1.127 202 S CA -0.798 57.403 58.200 0.000 0.000 0.918 202 S CB 1.180 64.379 63.200 -0.001 0.000 1.240 202 S HN 0.673 nan 8.310 nan 0.000 0.552 203 N N 0.295 118.952 118.700 -0.072 0.000 2.512 203 N HA -0.072 4.671 4.740 0.006 0.000 0.183 203 N C 1.212 176.634 175.510 -0.147 0.000 1.073 203 N CA 1.535 54.507 53.050 -0.130 0.000 0.911 203 N CB -0.796 37.628 38.487 -0.104 0.000 0.964 203 N HN 0.834 nan 8.380 nan 0.000 0.447 204 T N -3.807 110.687 114.554 -0.099 0.000 2.964 204 T HA 0.239 4.593 4.350 0.006 0.000 0.249 204 T C 0.264 174.924 174.700 -0.066 0.000 1.000 204 T CA -0.266 61.785 62.100 -0.082 0.000 0.992 204 T CB 0.433 69.269 68.868 -0.053 0.000 1.087 204 T HN 0.060 nan 8.240 nan 0.000 0.489 205 E N 1.033 121.200 120.200 -0.054 0.000 2.244 205 E HA 0.593 4.947 4.350 0.006 0.000 0.260 205 E C -1.810 174.785 176.600 -0.010 0.000 0.884 205 E CA -0.720 55.664 56.400 -0.027 0.000 0.777 205 E CB 2.063 31.758 29.700 -0.009 0.000 1.197 205 E HN 0.109 nan 8.360 nan 0.000 0.416 206 L N 1.580 122.800 121.223 -0.004 0.000 2.334 206 L HA 0.764 5.108 4.340 0.006 0.000 0.273 206 L C 0.292 177.262 176.870 0.168 0.000 1.013 206 L CA -0.451 54.429 54.840 0.068 0.000 0.816 206 L CB 2.057 44.001 42.059 -0.193 0.000 1.278 206 L HN 0.596 nan 8.230 nan 0.000 0.431 207 G N 2.215 111.201 108.800 0.310 0.000 2.731 207 G HA2 0.714 4.678 3.960 0.006 0.000 0.298 207 G HA3 0.714 4.678 3.960 0.006 0.000 0.298 207 G C -1.485 173.481 174.900 0.110 0.000 1.424 207 G CA -0.403 44.783 45.100 0.143 0.000 1.029 207 G HN 0.655 nan 8.290 nan 0.000 0.518 208 I N -0.872 119.761 120.570 0.105 0.000 2.730 208 I HA 0.839 5.012 4.170 0.006 0.000 0.298 208 I C -1.067 175.068 176.117 0.031 0.000 1.089 208 I CA -1.435 59.915 61.300 0.083 0.000 1.041 208 I CB 2.503 40.603 38.000 0.166 0.000 1.235 208 I HN 0.216 nan 8.210 nan 0.000 0.423 209 V N 3.586 123.509 119.914 0.014 0.000 2.417 209 V HA 0.495 4.619 4.120 0.006 0.000 0.291 209 V C -0.327 175.738 176.094 -0.048 0.000 1.024 209 V CA -0.330 61.940 62.300 -0.051 0.000 0.861 209 V CB 1.446 33.253 31.823 -0.026 0.000 0.985 209 V HN 0.884 nan 8.190 nan 0.000 0.436 210 E N 3.310 123.423 120.200 -0.144 0.000 2.248 210 E HA 0.556 4.910 4.350 0.006 0.000 0.267 210 E C -1.973 174.467 176.600 -0.268 0.000 0.877 210 E CA -0.632 55.718 56.400 -0.082 0.000 0.759 210 E CB 1.867 31.590 29.700 0.040 0.000 1.182 210 E HN 0.614 nan 8.360 nan 0.000 0.418 211 Y N 1.877 122.172 120.300 -0.009 0.000 2.377 211 Y HA 0.333 4.886 4.550 0.005 0.000 0.339 211 Y C -0.219 175.561 175.900 -0.201 0.000 1.011 211 Y CA -0.572 57.487 58.100 -0.069 0.000 1.093 211 Y CB 2.036 40.542 38.460 0.077 0.000 1.201 211 Y HN 0.377 nan 8.280 nan 0.000 0.455 212 Q N 3.697 123.362 119.800 -0.226 0.000 2.290 212 Q HA 0.406 4.750 4.340 0.006 0.000 0.269 212 Q C -1.607 174.168 176.000 -0.375 0.000 1.016 212 Q CA -0.749 54.922 55.803 -0.220 0.000 0.754 212 Q CB 2.107 30.790 28.738 -0.092 0.000 1.247 212 Q HN 0.643 nan 8.270 nan 0.000 0.451 213 H N 0.872 120.056 119.070 0.190 0.000 2.823 213 H HA 0.527 5.086 4.556 0.005 0.000 0.332 213 H C -0.876 174.528 175.328 0.126 0.000 0.980 213 H CA -0.516 55.639 56.048 0.178 0.000 1.286 213 H CB 1.641 31.542 29.762 0.232 0.000 1.541 213 H HN 0.729 nan 8.280 nan 0.000 0.521 214 A N 3.806 126.599 122.820 -0.044 0.000 2.304 214 A HA 0.724 5.048 4.320 0.006 0.000 0.301 214 A C -0.677 176.845 177.584 -0.103 0.000 1.132 214 A CA -0.485 51.340 52.037 -0.353 0.000 0.819 214 A CB 0.255 18.435 19.000 -1.367 0.000 1.094 214 A HN 0.608 nan 8.150 nan 0.000 0.492 215 F N -1.779 118.028 119.950 -0.238 0.000 2.665 215 F HA 0.714 5.241 4.527 0.000 0.000 0.308 215 F C 0.462 176.210 175.800 -0.087 0.000 1.112 215 F CA -0.433 57.477 58.000 -0.150 0.000 0.972 215 F CB 1.075 40.037 39.000 -0.063 0.000 1.295 215 F HN 0.624 nan 8.300 nan 0.000 0.440 216 K N 0.124 120.506 120.400 -0.029 0.000 2.128 216 K HA 0.432 4.756 4.320 0.006 0.000 0.202 216 K C 0.544 177.317 176.600 0.289 0.000 1.050 216 K CA 1.611 57.896 56.287 -0.005 0.000 0.966 216 K CB -0.312 32.148 32.500 -0.068 0.000 0.759 216 K HN 0.938 nan 8.250 nan 0.000 0.454 217 T N 0.154 114.917 114.554 0.347 0.000 2.894 217 T HA 0.534 4.888 4.350 0.006 0.000 0.309 217 T C -3.110 171.706 174.700 0.194 0.000 1.208 217 T CA -1.771 60.528 62.100 0.330 0.000 1.016 217 T CB 1.839 70.795 68.868 0.147 0.000 1.192 217 T HN 0.067 nan 8.240 nan 0.000 0.491 218 P HA 0.614 nan 4.420 nan 0.000 0.281 218 P C 0.701 177.927 177.300 -0.123 0.000 1.252 218 P CA 0.562 63.513 63.100 -0.247 0.000 0.778 218 P CB 0.111 31.559 31.700 -0.421 0.000 0.895 219 I N 0.000 120.507 120.570 -0.105 0.000 2.984 219 I HA 0.000 4.174 4.170 0.006 0.000 0.288 219 I CA 0.000 61.227 61.300 -0.122 0.000 1.566 219 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494