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 2d2d_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCSG DATA SEQUENCE V 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.822 175.800 0.037 0.000 0.967 3 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 3 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 4 R N 3.387 123.741 120.500 -0.243 0.000 2.643 4 R HA 0.510 4.850 4.340 0.000 0.000 0.272 4 R C -0.515 175.731 176.300 -0.090 0.000 0.995 4 R CA -1.240 54.804 56.100 -0.093 0.000 1.032 4 R CB 1.461 31.720 30.300 -0.069 0.000 1.126 4 R HN 0.447 nan 8.270 nan 0.000 0.505 5 K N 2.434 122.899 120.400 0.107 0.000 2.315 5 K HA 0.124 4.444 4.320 0.000 0.000 0.291 5 K C -0.030 176.499 176.600 -0.118 0.000 1.074 5 K CA 0.401 56.705 56.287 0.029 0.000 0.936 5 K CB 0.553 32.929 32.500 -0.206 0.000 1.049 5 K HN 0.271 nan 8.250 nan 0.000 0.471 6 M N 1.904 121.403 119.600 -0.168 0.000 2.409 6 M HA 0.371 4.852 4.480 0.000 0.000 0.329 6 M C -0.059 176.064 176.300 -0.295 0.000 1.180 6 M CA -0.542 54.628 55.300 -0.217 0.000 1.053 6 M CB 1.773 34.227 32.600 -0.244 0.000 1.586 6 M HN 0.606 nan 8.290 nan 0.000 0.461 7 A N 1.687 124.359 122.820 -0.247 0.000 2.356 7 A HA 0.783 5.103 4.320 0.000 0.000 0.323 7 A C -1.020 176.435 177.584 -0.215 0.000 1.119 7 A CA -0.645 51.231 52.037 -0.269 0.000 0.790 7 A CB 0.633 19.543 19.000 -0.150 0.000 1.273 7 A HN 0.650 nan 8.150 nan 0.000 0.452 8 F N 1.149 121.058 119.950 -0.069 0.000 2.506 8 F HA 0.330 4.857 4.527 0.000 0.000 0.351 8 F C -1.721 174.156 175.800 0.128 0.000 1.136 8 F CA -1.079 56.947 58.000 0.044 0.000 1.298 8 F CB 0.024 39.081 39.000 0.096 0.000 1.145 8 F HN 0.306 nan 8.300 nan 0.000 0.593 9 P HA -0.002 nan 4.420 nan 0.000 0.265 9 P C 0.113 177.597 177.300 0.307 0.000 1.193 9 P CA 0.244 63.483 63.100 0.231 0.000 0.765 9 P CB 0.546 32.348 31.700 0.169 0.000 0.823 10 S N 1.129 116.988 115.700 0.265 0.000 2.605 10 S HA 0.069 4.539 4.470 0.000 0.000 0.217 10 S C 2.015 176.657 174.600 0.069 0.000 0.958 10 S CA 0.269 58.618 58.200 0.249 0.000 0.919 10 S CB -0.850 62.523 63.200 0.288 0.000 0.780 10 S HN 0.501 nan 8.310 nan 0.000 0.507 11 G N 2.900 111.744 108.800 0.074 0.000 2.599 11 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 11 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 11 G C 1.452 176.349 174.900 -0.006 0.000 1.193 11 G CA 1.205 46.328 45.100 0.038 0.000 0.778 11 G HN 0.571 nan 8.290 nan 0.000 0.589 12 K N -0.396 119.981 120.400 -0.038 0.000 2.063 12 K HA -0.016 4.304 4.320 0.000 0.000 0.208 12 K C 2.623 179.165 176.600 -0.096 0.000 1.048 12 K CA 1.230 57.476 56.287 -0.069 0.000 0.928 12 K CB -0.296 32.148 32.500 -0.093 0.000 0.713 12 K HN 0.241 nan 8.250 nan 0.000 0.442 13 V N 1.307 121.081 119.914 -0.235 0.000 2.453 13 V HA -0.194 3.926 4.120 0.000 0.000 0.247 13 V C 1.930 177.992 176.094 -0.053 0.000 1.048 13 V CA 1.577 63.760 62.300 -0.195 0.000 1.049 13 V CB -0.374 31.071 31.823 -0.630 0.000 0.672 13 V HN 0.311 nan 8.190 nan 0.000 0.457 14 E N 0.523 120.701 120.200 -0.037 0.000 2.097 14 E HA -0.213 4.137 4.350 0.000 0.000 0.196 14 E C 2.174 178.796 176.600 0.037 0.000 1.000 14 E CA 1.386 57.801 56.400 0.025 0.000 0.804 14 E CB -0.430 29.295 29.700 0.041 0.000 0.740 14 E HN 0.637 nan 8.360 nan 0.000 0.454 15 G N -0.817 107.993 108.800 0.017 0.000 2.848 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.208 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.208 15 G C 0.988 175.896 174.900 0.014 0.000 1.152 15 G CA 0.359 45.469 45.100 0.016 0.000 0.789 15 G HN 0.286 nan 8.290 nan 0.000 0.531 16 C N 0.360 119.679 119.300 0.031 0.000 3.336 16 C HA 0.455 4.915 4.460 0.000 0.000 0.291 16 C C 0.357 175.407 174.990 0.101 0.000 1.363 16 C CA -0.855 58.188 59.018 0.041 0.000 1.737 16 C CB -0.711 27.020 27.740 -0.015 0.000 2.274 16 C HN 0.228 nan 8.230 nan 0.000 0.663 17 M N 2.538 122.196 119.600 0.097 0.000 2.144 17 M HA 0.490 4.970 4.480 0.000 0.000 0.356 17 M C -0.161 176.204 176.300 0.108 0.000 1.217 17 M CA -0.019 55.329 55.300 0.081 0.000 1.087 17 M CB 0.639 33.277 32.600 0.062 0.000 1.609 17 M HN 0.195 nan 8.290 nan 0.000 0.467 18 V N 1.364 121.317 119.914 0.065 0.000 3.102 18 V HA 0.633 4.753 4.120 0.000 0.000 0.312 18 V C -0.771 175.308 176.094 -0.025 0.000 1.135 18 V CA -1.060 61.249 62.300 0.014 0.000 1.022 18 V CB 2.057 33.838 31.823 -0.070 0.000 1.056 18 V HN 0.856 nan 8.190 nan 0.000 0.436 19 Q N 1.139 120.916 119.800 -0.038 0.000 2.278 19 Q HA 0.660 5.000 4.340 0.000 0.000 0.257 19 Q C -1.609 174.359 176.000 -0.054 0.000 0.928 19 Q CA -0.549 55.236 55.803 -0.030 0.000 0.932 19 Q CB 1.899 30.633 28.738 -0.007 0.000 1.221 19 Q HN 0.786 nan 8.270 nan 0.000 0.434 20 V N 4.329 124.215 119.914 -0.047 0.000 2.357 20 V HA 0.360 4.480 4.120 0.000 0.000 0.284 20 V C -0.383 175.716 176.094 0.007 0.000 1.018 20 V CA -0.452 61.825 62.300 -0.039 0.000 0.841 20 V CB 1.637 33.417 31.823 -0.072 0.000 0.991 20 V HN 0.840 nan 8.190 nan 0.000 0.437 21 T N 3.667 118.238 114.554 0.028 0.000 2.823 21 T HA 0.427 4.777 4.350 0.000 0.000 0.279 21 T C -0.649 174.080 174.700 0.048 0.000 0.998 21 T CA -0.373 61.744 62.100 0.029 0.000 0.994 21 T CB 1.385 70.255 68.868 0.003 0.000 0.960 21 T HN 0.714 nan 8.240 nan 0.000 0.448 22 C N 3.678 122.988 119.300 0.017 0.000 2.660 22 C HA 0.692 5.153 4.460 0.000 0.000 0.336 22 C C 1.269 176.209 174.990 -0.083 0.000 1.058 22 C CA 0.741 59.714 59.018 -0.074 0.000 1.368 22 C CB -1.166 26.558 27.740 -0.028 0.000 1.884 22 C HN 1.259 nan 8.230 nan 0.000 0.454 23 G N 4.846 113.583 108.800 -0.105 0.000 2.601 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.306 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.306 23 G C 1.060 175.936 174.900 -0.040 0.000 1.172 23 G CA 1.050 46.103 45.100 -0.077 0.000 0.966 23 G HN 1.121 nan 8.290 nan 0.000 0.542 24 T N 1.146 115.685 114.554 -0.024 0.000 3.040 24 T HA 0.391 4.741 4.350 0.000 0.000 0.250 24 T C 0.918 175.625 174.700 0.012 0.000 1.058 24 T CA 1.606 63.703 62.100 -0.006 0.000 0.988 24 T CB -0.268 68.597 68.868 -0.004 0.000 0.993 24 T HN 0.715 nan 8.240 nan 0.000 0.519 25 T N 2.369 116.933 114.554 0.016 0.000 2.749 25 T HA 0.474 4.824 4.350 0.000 0.000 0.295 25 T C -0.387 174.337 174.700 0.039 0.000 0.936 25 T CA -0.204 61.921 62.100 0.042 0.000 1.060 25 T CB 1.252 70.158 68.868 0.064 0.000 0.904 25 T HN 0.020 nan 8.240 nan 0.000 0.500 26 T N 4.685 119.266 114.554 0.045 0.000 2.848 26 T HA 0.682 5.032 4.350 0.000 0.000 0.285 26 T C -0.680 174.044 174.700 0.039 0.000 0.995 26 T CA -0.705 61.416 62.100 0.036 0.000 0.970 26 T CB 0.827 69.717 68.868 0.035 0.000 0.976 26 T HN 0.533 nan 8.240 nan 0.000 0.441 27 L N 0.998 122.227 121.223 0.009 0.000 2.656 27 L HA 0.723 5.063 4.340 0.000 0.000 0.252 27 L C -0.780 176.066 176.870 -0.040 0.000 1.129 27 L CA -1.235 53.599 54.840 -0.010 0.000 0.962 27 L CB 0.609 42.645 42.059 -0.039 0.000 1.565 27 L HN 0.279 nan 8.230 nan 0.000 0.389 28 N N -0.169 118.492 118.700 -0.065 0.000 2.524 28 N HA 0.635 5.375 4.740 0.000 0.000 0.283 28 N C -0.494 174.961 175.510 -0.092 0.000 1.142 28 N CA 0.152 53.163 53.050 -0.065 0.000 0.984 28 N CB 1.681 40.130 38.487 -0.063 0.000 1.155 28 N HN 0.970 nan 8.380 nan 0.000 0.467 29 G N 0.405 109.162 108.800 -0.072 0.000 2.542 29 G HA2 0.464 4.425 3.960 0.000 0.000 0.311 29 G HA3 0.464 4.425 3.960 0.000 0.000 0.311 29 G C -0.988 173.888 174.900 -0.039 0.000 1.298 29 G CA -0.586 44.465 45.100 -0.082 0.000 0.973 29 G HN 0.425 nan 8.290 nan 0.000 0.487 30 L N 2.200 123.397 121.223 -0.044 0.000 2.260 30 L HA 0.382 4.722 4.340 0.000 0.000 0.289 30 L C -0.850 176.081 176.870 0.102 0.000 1.057 30 L CA -0.960 53.837 54.840 -0.073 0.000 0.811 30 L CB 0.753 42.628 42.059 -0.306 0.000 1.184 30 L HN 0.646 nan 8.230 nan 0.000 0.429 31 W N 8.295 129.523 121.300 -0.121 0.000 2.289 31 W HA 0.433 5.093 4.660 0.000 0.000 0.342 31 W C -1.569 174.892 176.519 -0.096 0.000 0.958 31 W CA -1.117 56.178 57.345 -0.084 0.000 1.492 31 W CB 0.183 29.602 29.460 -0.068 0.000 1.336 31 W HN 0.248 nan 8.180 nan 0.000 0.371 32 L N 7.537 128.801 121.223 0.069 0.000 2.296 32 L HA 0.283 4.623 4.340 0.000 0.000 0.286 32 L C 0.642 177.508 176.870 -0.007 0.000 1.023 32 L CA -0.755 53.974 54.840 -0.185 0.000 0.812 32 L CB 1.176 42.893 42.059 -0.571 0.000 1.223 32 L HN 0.349 nan 8.230 nan 0.000 0.421 33 D N 1.739 122.091 120.400 -0.080 0.000 3.245 33 D HA -0.268 4.372 4.640 0.000 0.000 0.196 33 D C 0.342 176.708 176.300 0.111 0.000 1.370 33 D CA 1.836 55.844 54.000 0.015 0.000 1.087 33 D CB -0.146 40.727 40.800 0.122 0.000 0.612 33 D HN 0.931 nan 8.370 nan 0.000 0.704 34 D N 0.553 121.042 120.400 0.147 0.000 2.413 34 D HA 0.080 4.720 4.640 0.000 0.000 0.237 34 D C -0.216 176.163 176.300 0.132 0.000 1.171 34 D CA 0.244 54.358 54.000 0.189 0.000 0.839 34 D CB -0.396 40.468 40.800 0.106 0.000 0.950 34 D HN 0.139 nan 8.370 nan 0.000 0.499 35 T N -0.680 113.963 114.554 0.148 0.000 2.876 35 T HA 0.481 4.831 4.350 0.000 0.000 0.289 35 T C -0.568 174.102 174.700 -0.050 0.000 1.014 35 T CA -0.690 61.365 62.100 -0.074 0.000 0.986 35 T CB 2.565 71.295 68.868 -0.230 0.000 1.021 35 T HN -0.131 nan 8.240 nan 0.000 0.458 36 V N 3.433 123.173 119.914 -0.290 0.000 2.376 36 V HA 0.399 4.519 4.120 0.000 0.000 0.287 36 V C -1.282 174.584 176.094 -0.379 0.000 1.015 36 V CA -0.955 61.218 62.300 -0.211 0.000 0.834 36 V CB 0.476 32.147 31.823 -0.253 0.000 1.001 36 V HN 0.831 nan 8.190 nan 0.000 0.428 37 Y N 3.750 123.961 120.300 -0.148 0.000 2.323 37 Y HA 0.681 5.231 4.550 0.000 0.000 0.331 37 Y C 0.608 176.367 175.900 -0.235 0.000 1.092 37 Y CA -0.523 57.457 58.100 -0.200 0.000 1.150 37 Y CB 1.619 39.937 38.460 -0.238 0.000 1.200 37 Y HN 0.842 nan 8.280 nan 0.000 0.472 38 C N 1.286 120.507 119.300 -0.132 0.000 3.285 38 C HA 0.588 5.048 4.460 0.000 0.000 0.325 38 C C -3.128 171.674 174.990 -0.315 0.000 1.304 38 C CA -2.751 56.134 59.018 -0.222 0.000 1.319 38 C CB 1.605 29.214 27.740 -0.219 0.000 1.640 38 C HN 0.515 nan 8.230 nan 0.000 0.477 39 P HA 0.197 nan 4.420 nan 0.000 0.264 39 P C 0.779 177.764 177.300 -0.524 0.000 1.193 39 P CA 0.189 62.809 63.100 -0.800 0.000 0.763 39 P CB 0.435 31.322 31.700 -1.356 0.000 0.810 40 R N 4.171 124.490 120.500 -0.302 0.000 2.293 40 R HA -0.164 4.176 4.340 0.000 0.000 0.219 40 R C 1.363 177.760 176.300 0.163 0.000 1.091 40 R CA 1.286 57.328 56.100 -0.096 0.000 1.004 40 R CB -0.875 29.330 30.300 -0.157 0.000 0.865 40 R HN 0.624 nan 8.270 nan 0.000 0.469 41 H N -0.370 118.811 119.070 0.185 0.000 2.547 41 H HA 0.099 4.655 4.556 0.000 0.000 0.274 41 H C 1.391 176.812 175.328 0.155 0.000 1.024 41 H CA 0.368 56.632 56.048 0.360 0.000 1.155 41 H CB 0.212 30.147 29.762 0.288 0.000 1.344 41 H HN 0.136 nan 8.280 nan 0.000 0.598 42 V N 2.286 122.197 119.914 -0.004 0.000 2.809 42 V HA -0.117 4.003 4.120 0.000 0.000 0.256 42 V C 1.839 178.013 176.094 0.132 0.000 1.080 42 V CA 1.008 63.330 62.300 0.037 0.000 1.102 42 V CB -0.506 31.312 31.823 -0.009 0.000 0.705 42 V HN 0.598 nan 8.190 nan 0.000 0.475 43 I N -2.209 118.471 120.570 0.184 0.000 3.832 43 I HA 0.312 4.483 4.170 0.000 0.000 0.324 43 I C 0.298 176.452 176.117 0.061 0.000 1.447 43 I CA -0.370 61.008 61.300 0.129 0.000 1.242 43 I CB -0.923 37.194 38.000 0.194 0.000 1.212 43 I HN 0.108 nan 8.210 nan 0.000 0.415 44 C N -0.175 119.167 119.300 0.071 0.000 3.205 44 C HA 0.906 5.366 4.460 0.000 0.000 0.372 44 C C 0.272 175.271 174.990 0.016 0.000 1.892 44 C CA -0.121 58.908 59.018 0.019 0.000 1.516 44 C CB 2.032 29.798 27.740 0.044 0.000 2.371 44 C HN 0.666 nan 8.230 nan 0.000 0.468 45 T N -1.868 112.686 114.554 0.000 0.000 2.942 45 T HA 0.415 4.765 4.350 0.000 0.000 0.340 45 T C 0.479 175.173 174.700 -0.011 0.000 1.857 45 T CA 0.558 62.658 62.100 0.000 0.000 1.044 45 T CB -0.131 68.732 68.868 -0.008 0.000 1.817 45 T HN 1.731 nan 8.240 nan 0.000 0.518 46 A N 1.900 124.717 122.820 -0.005 0.000 2.004 46 A HA -0.319 4.001 4.320 0.000 0.000 0.229 46 A C 1.751 179.326 177.584 -0.016 0.000 1.455 46 A CA 3.311 55.343 52.037 -0.008 0.000 0.709 46 A CB -1.356 17.642 19.000 -0.004 0.000 0.835 46 A HN 1.020 nan 8.150 nan 0.000 0.514 47 E N -1.243 118.945 120.200 -0.021 0.000 2.028 47 E HA -0.103 4.247 4.350 0.000 0.000 0.191 47 E C 0.172 176.749 176.600 -0.038 0.000 0.988 47 E CA 0.996 57.380 56.400 -0.027 0.000 0.799 47 E CB -0.300 29.383 29.700 -0.028 0.000 0.755 47 E HN 0.456 nan 8.360 nan 0.000 0.447 48 D N -0.257 120.112 120.400 -0.052 0.000 2.557 48 D HA 0.241 4.881 4.640 0.000 0.000 0.236 48 D C 0.067 176.312 176.300 -0.091 0.000 1.154 48 D CA 0.065 54.016 54.000 -0.082 0.000 0.985 48 D CB 0.787 41.520 40.800 -0.113 0.000 1.010 48 D HN 0.247 nan 8.370 nan 0.000 0.516 49 M N 0.205 119.769 119.600 -0.060 0.000 2.274 49 M HA 0.009 4.489 4.480 0.000 0.000 0.214 49 M C 1.759 178.046 176.300 -0.022 0.000 1.526 49 M CA -0.298 54.977 55.300 -0.041 0.000 1.043 49 M CB 0.582 33.166 32.600 -0.027 0.000 1.505 49 M HN 0.101 nan 8.290 nan 0.000 0.561 50 L N 1.724 122.935 121.223 -0.019 0.000 2.137 50 L HA -0.118 4.222 4.340 0.000 0.000 0.213 50 L C 0.001 176.871 176.870 -0.001 0.000 1.085 50 L CA 2.029 56.865 54.840 -0.008 0.000 0.760 50 L CB -0.497 41.556 42.059 -0.009 0.000 0.893 50 L HN 0.667 nan 8.230 nan 0.000 0.434 51 N N -0.162 118.531 118.700 -0.013 0.000 3.409 51 N HA 0.149 4.889 4.740 0.000 0.000 0.169 51 N C -2.747 172.737 175.510 -0.044 0.000 1.443 51 N CA -0.715 52.334 53.050 -0.001 0.000 0.933 51 N CB 0.813 39.304 38.487 0.008 0.000 1.669 51 N HN 0.044 nan 8.380 nan 0.000 0.640 52 P HA 0.123 nan 4.420 nan 0.000 0.277 52 P C -1.108 176.058 177.300 -0.225 0.000 1.240 52 P CA -0.282 62.659 63.100 -0.264 0.000 0.798 52 P CB 0.927 32.307 31.700 -0.534 0.000 0.979 53 N N 1.730 120.335 118.700 -0.158 0.000 2.949 53 N HA 0.054 4.794 4.740 0.000 0.000 0.243 53 N C 0.813 176.310 175.510 -0.020 0.000 1.113 53 N CA -0.329 52.705 53.050 -0.026 0.000 0.980 53 N CB -0.259 38.226 38.487 -0.003 0.000 1.256 53 N HN 0.240 nan 8.380 nan 0.000 0.508 54 Y N 1.891 122.223 120.300 0.054 0.000 2.040 54 Y HA -0.331 4.219 4.550 0.000 0.000 0.275 54 Y C 1.912 177.848 175.900 0.059 0.000 1.171 54 Y CA 1.943 60.082 58.100 0.065 0.000 1.123 54 Y CB -0.226 38.280 38.460 0.077 0.000 0.963 54 Y HN 0.442 nan 8.280 nan 0.000 0.493 55 E N -0.007 120.327 120.200 0.224 0.000 2.095 55 E HA -0.308 4.042 4.350 0.000 0.000 0.212 55 E C 1.812 178.470 176.600 0.097 0.000 1.044 55 E CA 2.021 58.500 56.400 0.132 0.000 0.857 55 E CB -0.542 29.215 29.700 0.094 0.000 0.764 55 E HN 0.614 nan 8.360 nan 0.000 0.462 56 D N -0.261 120.181 120.400 0.071 0.000 2.084 56 D HA -0.095 4.545 4.640 0.000 0.000 0.196 56 D C 1.924 178.247 176.300 0.039 0.000 0.985 56 D CA 0.755 54.780 54.000 0.043 0.000 0.826 56 D CB -0.165 40.648 40.800 0.021 0.000 0.978 56 D HN 0.110 nan 8.370 nan 0.000 0.456 57 L N -0.110 121.127 121.223 0.023 0.000 2.129 57 L HA -0.162 4.178 4.340 0.000 0.000 0.212 57 L C 2.214 179.114 176.870 0.050 0.000 1.087 57 L CA 0.736 55.579 54.840 0.004 0.000 0.757 57 L CB -0.161 41.864 42.059 -0.057 0.000 0.896 57 L HN 0.272 nan 8.230 nan 0.000 0.434 58 L N -0.788 120.504 121.223 0.115 0.000 2.162 58 L HA -0.083 4.257 4.340 0.000 0.000 0.205 58 L C 2.031 179.008 176.870 0.180 0.000 1.086 58 L CA 1.155 56.105 54.840 0.183 0.000 0.778 58 L CB -0.205 42.004 42.059 0.250 0.000 0.928 58 L HN 0.072 nan 8.230 nan 0.000 0.446 59 I N -0.183 120.464 120.570 0.129 0.000 3.010 59 I HA -0.165 4.006 4.170 0.000 0.000 0.271 59 I C 1.913 178.076 176.117 0.076 0.000 1.293 59 I CA 1.045 62.412 61.300 0.110 0.000 1.452 59 I CB -1.240 36.799 38.000 0.066 0.000 1.082 59 I HN 0.338 nan 8.210 nan 0.000 0.484 60 R N 0.047 120.575 120.500 0.047 0.000 2.362 60 R HA 0.119 4.459 4.340 0.000 0.000 0.227 60 R C 0.334 176.613 176.300 -0.035 0.000 0.905 60 R CA 0.017 56.118 56.100 0.002 0.000 1.067 60 R CB 0.497 30.789 30.300 -0.013 0.000 1.078 60 R HN 0.074 nan 8.270 nan 0.000 0.516 61 K N 1.011 121.392 120.400 -0.032 0.000 2.123 61 K HA 0.316 4.636 4.320 0.000 0.000 0.259 61 K C 0.030 176.511 176.600 -0.200 0.000 0.960 61 K CA -0.276 55.908 56.287 -0.172 0.000 0.872 61 K CB 1.997 34.342 32.500 -0.259 0.000 1.079 61 K HN -0.001 nan 8.250 nan 0.000 0.440 62 S N 0.296 115.813 115.700 -0.305 0.000 2.715 62 S HA 0.321 4.791 4.470 0.000 0.000 0.307 62 S C 0.686 175.086 174.600 -0.334 0.000 1.119 62 S CA -0.729 57.303 58.200 -0.281 0.000 0.937 62 S CB 1.049 64.143 63.200 -0.177 0.000 1.150 62 S HN 0.440 nan 8.310 nan 0.000 0.521 63 N N 0.909 119.511 118.700 -0.163 0.000 2.205 63 N HA -0.135 4.606 4.740 0.000 0.000 0.186 63 N C 1.346 176.947 175.510 0.151 0.000 1.015 63 N CA 1.644 54.732 53.050 0.064 0.000 0.862 63 N CB -0.851 37.715 38.487 0.132 0.000 0.986 63 N HN 0.743 nan 8.380 nan 0.000 0.429 64 H N -0.219 118.812 119.070 -0.065 0.000 2.545 64 H HA 0.103 4.660 4.556 0.000 0.000 0.282 64 H C 1.627 176.865 175.328 -0.151 0.000 1.020 64 H CA 0.290 56.291 56.048 -0.078 0.000 1.243 64 H CB 0.338 30.059 29.762 -0.069 0.000 1.377 64 H HN 0.184 nan 8.280 nan 0.000 0.581 65 S N 0.528 116.125 115.700 -0.171 0.000 2.368 65 S HA -0.089 4.381 4.470 0.000 0.000 0.224 65 S C 0.362 174.681 174.600 -0.469 0.000 1.029 65 S CA 0.779 58.723 58.200 -0.426 0.000 0.988 65 S CB -0.110 62.618 63.200 -0.787 0.000 0.838 65 S HN 0.128 nan 8.310 nan 0.000 0.462 66 F N 1.250 121.147 119.950 -0.088 0.000 2.399 66 F HA 0.500 5.027 4.527 0.000 0.000 0.342 66 F C -0.022 175.727 175.800 -0.085 0.000 1.106 66 F CA -1.080 56.866 58.000 -0.090 0.000 1.196 66 F CB 0.572 39.508 39.000 -0.107 0.000 1.163 66 F HN -0.028 nan 8.300 nan 0.000 0.547 67 L N 4.651 125.929 121.223 0.092 0.000 2.417 67 L HA 0.519 4.859 4.340 0.000 0.000 0.259 67 L C -1.204 175.653 176.870 -0.023 0.000 1.023 67 L CA -0.573 54.270 54.840 0.005 0.000 0.901 67 L CB 0.755 42.800 42.059 -0.022 0.000 1.227 67 L HN 0.323 nan 8.230 nan 0.000 0.454 68 V N 4.827 124.698 119.914 -0.072 0.000 2.461 68 V HA 0.482 4.602 4.120 0.000 0.000 0.275 68 V C 0.103 176.088 176.094 -0.182 0.000 1.047 68 V CA -0.264 61.945 62.300 -0.152 0.000 0.955 68 V CB 1.247 32.918 31.823 -0.253 0.000 0.988 68 V HN 0.753 nan 8.190 nan 0.000 0.471 69 Q N 2.652 122.359 119.800 -0.156 0.000 2.394 69 Q HA 0.813 5.154 4.340 0.000 0.000 0.273 69 Q C -0.797 175.130 176.000 -0.122 0.000 1.089 69 Q CA -0.723 55.001 55.803 -0.133 0.000 0.812 69 Q CB 2.652 31.350 28.738 -0.068 0.000 1.353 69 Q HN 0.851 nan 8.270 nan 0.000 0.438 70 A N 1.544 124.305 122.820 -0.099 0.000 2.457 70 A HA 0.767 5.087 4.320 0.000 0.000 0.283 70 A C 0.235 177.837 177.584 0.030 0.000 1.166 70 A CA 0.183 52.218 52.037 -0.004 0.000 0.740 70 A CB 0.534 19.559 19.000 0.042 0.000 1.181 70 A HN 0.901 nan 8.150 nan 0.000 0.446 71 G N 2.261 111.086 108.800 0.042 0.000 2.575 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 71 G C 0.463 175.375 174.900 0.020 0.000 1.264 71 G CA 0.253 45.378 45.100 0.041 0.000 0.935 71 G HN 0.823 nan 8.290 nan 0.000 0.568 72 N N 0.321 119.033 118.700 0.020 0.000 2.421 72 N HA 0.149 4.890 4.740 0.000 0.000 0.201 72 N C 0.561 176.071 175.510 -0.000 0.000 1.198 72 N CA 0.738 53.794 53.050 0.009 0.000 0.838 72 N CB 0.151 38.645 38.487 0.012 0.000 1.011 72 N HN 0.440 nan 8.380 nan 0.000 0.463 73 V N 0.733 120.646 119.914 -0.002 0.000 2.617 73 V HA 0.251 4.371 4.120 0.000 0.000 0.298 73 V C 0.307 176.367 176.094 -0.057 0.000 1.048 73 V CA -0.796 61.494 62.300 -0.016 0.000 0.964 73 V CB 2.115 33.943 31.823 0.007 0.000 1.004 73 V HN 0.088 nan 8.190 nan 0.000 0.466 74 Q N 3.091 122.849 119.800 -0.070 0.000 2.331 74 Q HA 0.557 4.897 4.340 0.000 0.000 0.267 74 Q C -1.606 174.315 176.000 -0.132 0.000 1.006 74 Q CA -0.658 55.084 55.803 -0.101 0.000 0.818 74 Q CB 1.664 30.357 28.738 -0.076 0.000 1.276 74 Q HN 0.755 nan 8.270 nan 0.000 0.450 75 L N 4.689 125.785 121.223 -0.211 0.000 2.282 75 L HA 0.409 4.749 4.340 0.000 0.000 0.287 75 L C 0.381 177.153 176.870 -0.164 0.000 1.075 75 L CA -0.472 54.218 54.840 -0.251 0.000 0.839 75 L CB 0.545 42.301 42.059 -0.505 0.000 1.219 75 L HN 0.620 nan 8.230 nan 0.000 0.434 76 R N 2.950 123.392 120.500 -0.098 0.000 2.486 76 R HA 0.064 4.405 4.340 0.000 0.000 0.303 76 R C -0.456 175.818 176.300 -0.045 0.000 0.958 76 R CA -0.146 55.920 56.100 -0.056 0.000 1.077 76 R CB 0.719 31.000 30.300 -0.031 0.000 0.921 76 R HN 0.424 nan 8.270 nan 0.000 0.406 77 V N 8.197 128.103 119.914 -0.014 0.000 2.408 77 V HA 0.202 4.322 4.120 0.000 0.000 0.267 77 V C 0.757 176.883 176.094 0.055 0.000 1.047 77 V CA -0.285 62.014 62.300 -0.002 0.000 0.937 77 V CB 0.697 32.536 31.823 0.027 0.000 0.999 77 V HN 0.845 nan 8.190 nan 0.000 0.472 78 I N 4.815 125.406 120.570 0.034 0.000 3.889 78 I HA 0.804 4.974 4.170 0.000 0.000 0.332 78 I C 0.450 176.601 176.117 0.057 0.000 1.493 78 I CA 0.044 61.377 61.300 0.055 0.000 1.158 78 I CB -0.008 38.015 38.000 0.038 0.000 1.117 78 I HN 0.721 nan 8.210 nan 0.000 0.411 79 G N 1.628 110.472 108.800 0.073 0.000 2.442 79 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 79 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 79 G C -1.792 173.169 174.900 0.103 0.000 1.564 79 G CA -0.590 44.558 45.100 0.080 0.000 0.828 79 G HN 0.535 nan 8.290 nan 0.000 0.571 80 H N -1.259 117.774 119.070 -0.061 0.000 3.042 80 H HA 0.811 5.367 4.556 0.000 0.000 0.345 80 H C -0.947 174.336 175.328 -0.074 0.000 1.052 80 H CA -0.434 55.544 56.048 -0.117 0.000 1.311 80 H CB 1.382 31.104 29.762 -0.067 0.000 1.810 80 H HN 1.152 nan 8.280 nan 0.000 0.505 81 S N 3.888 119.492 115.700 -0.160 0.000 2.588 81 S HA 0.560 5.030 4.470 0.000 0.000 0.275 81 S C -0.420 174.125 174.600 -0.093 0.000 1.130 81 S CA -1.103 57.005 58.200 -0.153 0.000 0.855 81 S CB 2.637 65.761 63.200 -0.126 0.000 1.116 81 S HN 0.804 nan 8.310 nan 0.000 0.472 82 M N 2.329 121.898 119.600 -0.053 0.000 2.227 82 M HA 0.467 4.948 4.480 0.000 0.000 0.335 82 M C -1.109 175.170 176.300 -0.036 0.000 1.053 82 M CA -0.290 54.990 55.300 -0.034 0.000 0.973 82 M CB 1.649 34.258 32.600 0.016 0.000 1.623 82 M HN 0.921 nan 8.290 nan 0.000 0.434 83 Q N 5.474 125.249 119.800 -0.040 0.000 2.462 83 Q HA 0.297 4.637 4.340 0.000 0.000 0.247 83 Q C -0.438 175.532 176.000 -0.051 0.000 1.044 83 Q CA -0.276 55.511 55.803 -0.027 0.000 0.803 83 Q CB 0.565 29.306 28.738 0.006 0.000 1.190 83 Q HN 1.106 nan 8.270 nan 0.000 0.507 84 N N 1.554 120.224 118.700 -0.049 0.000 1.742 84 N HA -0.288 4.452 4.740 0.000 0.000 0.162 84 N C 0.160 175.613 175.510 -0.095 0.000 0.678 84 N CA 2.028 55.041 53.050 -0.063 0.000 1.210 84 N CB -1.356 37.083 38.487 -0.080 0.000 1.358 84 N HN 0.667 nan 8.380 nan 0.000 0.440 85 C N 1.891 121.121 119.300 -0.117 0.000 2.906 85 C HA 0.492 4.953 4.460 0.000 0.000 0.274 85 C C 1.103 176.046 174.990 -0.078 0.000 1.257 85 C CA -0.459 58.487 59.018 -0.120 0.000 1.695 85 C CB -1.150 26.540 27.740 -0.083 0.000 1.958 85 C HN 0.192 nan 8.230 nan 0.000 0.619 86 L N 0.437 121.603 121.223 -0.096 0.000 2.332 86 L HA 0.590 4.930 4.340 0.000 0.000 0.269 86 L C -0.491 176.318 176.870 -0.102 0.000 1.016 86 L CA -0.589 54.192 54.840 -0.098 0.000 0.809 86 L CB 1.258 43.276 42.059 -0.068 0.000 1.280 86 L HN 0.005 nan 8.230 nan 0.000 0.447 87 L N 1.839 122.978 121.223 -0.139 0.000 2.325 87 L HA 0.471 4.812 4.340 0.000 0.000 0.281 87 L C -0.444 176.279 176.870 -0.245 0.000 1.004 87 L CA -0.557 54.175 54.840 -0.180 0.000 0.823 87 L CB 1.657 43.568 42.059 -0.247 0.000 1.236 87 L HN 0.519 nan 8.230 nan 0.000 0.415 88 R N 4.861 125.218 120.500 -0.239 0.000 2.202 88 R HA 0.498 4.838 4.340 0.000 0.000 0.334 88 R C -0.941 175.154 176.300 -0.342 0.000 1.036 88 R CA -0.393 55.488 56.100 -0.365 0.000 0.878 88 R CB 0.934 31.093 30.300 -0.236 0.000 1.067 88 R HN 0.507 nan 8.270 nan 0.000 0.457 89 L N 4.468 125.445 121.223 -0.410 0.000 2.313 89 L HA 0.311 4.652 4.340 0.000 0.000 0.273 89 L C -0.046 176.679 176.870 -0.241 0.000 1.028 89 L CA -0.944 53.694 54.840 -0.336 0.000 0.871 89 L CB 0.980 42.783 42.059 -0.426 0.000 1.242 89 L HN 0.298 nan 8.230 nan 0.000 0.434 90 K N 3.166 123.474 120.400 -0.152 0.000 2.416 90 K HA 0.254 4.575 4.320 0.000 0.000 0.283 90 K C -0.192 176.370 176.600 -0.064 0.000 1.037 90 K CA -0.028 56.207 56.287 -0.087 0.000 0.995 90 K CB 1.529 34.002 32.500 -0.045 0.000 0.938 90 K HN 0.408 nan 8.250 nan 0.000 0.475 91 V N -0.686 119.204 119.914 -0.039 0.000 2.815 91 V HA 0.271 4.391 4.120 0.000 0.000 0.314 91 V C 0.906 177.013 176.094 0.022 0.000 1.064 91 V CA -0.907 61.367 62.300 -0.043 0.000 0.952 91 V CB 1.805 33.544 31.823 -0.140 0.000 1.020 91 V HN 0.704 nan 8.190 nan 0.000 0.439 92 D N 0.559 120.967 120.400 0.013 0.000 2.392 92 D HA -0.004 4.636 4.640 0.000 0.000 0.228 92 D C 0.429 176.775 176.300 0.076 0.000 1.003 92 D CA 0.497 54.520 54.000 0.038 0.000 0.917 92 D CB -0.173 40.640 40.800 0.023 0.000 0.890 92 D HN 0.661 nan 8.370 nan 0.000 0.532 93 T N -0.364 114.268 114.554 0.131 0.000 2.971 93 T HA 0.279 4.629 4.350 0.000 0.000 0.304 93 T C -1.036 173.904 174.700 0.401 0.000 1.038 93 T CA -0.764 61.478 62.100 0.236 0.000 1.007 93 T CB 1.919 70.952 68.868 0.276 0.000 1.055 93 T HN -0.045 nan 8.240 nan 0.000 0.451 94 S N 3.053 118.897 115.700 0.241 0.000 2.439 94 S HA 0.211 4.681 4.470 0.000 0.000 0.282 94 S C 0.361 174.903 174.600 -0.096 0.000 1.170 94 S CA -0.683 57.593 58.200 0.126 0.000 1.054 94 S CB -0.139 63.086 63.200 0.043 0.000 0.956 94 S HN 0.624 nan 8.310 nan 0.000 0.490 95 N N 6.032 124.356 118.700 -0.626 0.000 2.315 95 N HA 0.050 4.790 4.740 0.000 0.000 0.270 95 N C -1.821 173.321 175.510 -0.613 0.000 1.329 95 N CA -1.316 50.885 53.050 -1.415 0.000 0.860 95 N CB 0.908 38.097 38.487 -2.164 0.000 1.095 95 N HN 0.366 nan 8.380 nan 0.000 0.487 96 P HA -0.085 nan 4.420 nan 0.000 0.220 96 P C 0.161 177.351 177.300 -0.182 0.000 1.148 96 P CA 1.423 64.403 63.100 -0.200 0.000 0.803 96 P CB 0.238 31.872 31.700 -0.111 0.000 0.782 97 K N -1.410 118.843 120.400 -0.246 0.000 2.417 97 K HA 0.119 4.439 4.320 0.000 0.000 0.196 97 K C 0.125 176.637 176.600 -0.147 0.000 1.023 97 K CA 0.101 56.293 56.287 -0.157 0.000 1.122 97 K CB -0.280 32.144 32.500 -0.126 0.000 0.850 97 K HN 0.064 nan 8.250 nan 0.000 0.521 98 T N 4.708 119.142 114.554 -0.200 0.000 2.822 98 T HA 0.024 4.374 4.350 0.000 0.000 0.288 98 T C -1.909 172.804 174.700 0.022 0.000 0.991 98 T CA -0.644 61.397 62.100 -0.098 0.000 1.176 98 T CB 0.318 69.144 68.868 -0.070 0.000 0.951 98 T HN 0.175 nan 8.240 nan 0.000 0.526 99 P HA 0.392 nan 4.420 nan 0.000 0.283 99 P C -0.628 176.774 177.300 0.171 0.000 1.278 99 P CA -1.002 62.152 63.100 0.090 0.000 0.834 99 P CB 1.120 32.851 31.700 0.052 0.000 1.150 100 K N 0.786 121.223 120.400 0.062 0.000 2.489 100 K HA 0.174 4.494 4.320 0.000 0.000 0.278 100 K C -0.227 176.402 176.600 0.049 0.000 1.000 100 K CA 0.765 57.043 56.287 -0.015 0.000 1.012 100 K CB -0.310 32.166 32.500 -0.041 0.000 0.903 100 K HN 0.509 nan 8.250 nan 0.000 0.485 101 Y N -0.894 119.386 120.300 -0.033 0.000 2.581 101 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 101 Y C -1.240 174.628 175.900 -0.055 0.000 1.108 101 Y CA -1.391 56.704 58.100 -0.008 0.000 1.033 101 Y CB 1.351 39.929 38.460 0.196 0.000 1.318 101 Y HN 0.323 nan 8.280 nan 0.000 0.459 102 K N 2.342 122.829 120.400 0.144 0.000 2.400 102 K HA 0.583 4.904 4.320 0.000 0.000 0.246 102 K C -1.853 174.987 176.600 0.400 0.000 0.995 102 K CA -0.895 55.432 56.287 0.066 0.000 0.840 102 K CB 2.785 35.296 32.500 0.019 0.000 1.293 102 K HN 0.701 nan 8.250 nan 0.000 0.445 103 F N 1.476 121.508 119.950 0.136 0.000 2.402 103 F HA 0.389 4.916 4.527 0.000 0.000 0.355 103 F C -0.457 175.373 175.800 0.049 0.000 1.123 103 F CA -1.215 56.844 58.000 0.100 0.000 1.021 103 F CB 1.930 40.948 39.000 0.030 0.000 1.160 103 F HN 0.051 nan 8.300 nan 0.000 0.451 104 V N 5.824 125.878 119.914 0.233 0.000 2.588 104 V HA 0.431 4.551 4.120 0.000 0.000 0.304 104 V C -0.624 175.550 176.094 0.133 0.000 1.042 104 V CA -0.778 61.604 62.300 0.137 0.000 0.877 104 V CB 2.017 33.893 31.823 0.090 0.000 0.996 104 V HN 0.777 nan 8.190 nan 0.000 0.425 105 R N 5.364 125.940 120.500 0.127 0.000 2.248 105 R HA 0.362 4.702 4.340 0.000 0.000 0.337 105 R C -0.305 176.158 176.300 0.271 0.000 1.085 105 R CA -0.488 55.732 56.100 0.201 0.000 0.934 105 R CB 0.523 30.875 30.300 0.087 0.000 1.034 105 R HN 0.703 nan 8.270 nan 0.000 0.465 106 I N 2.855 123.619 120.570 0.324 0.000 2.938 106 I HA -0.071 4.099 4.170 0.000 0.000 0.285 106 I C 0.317 176.559 176.117 0.209 0.000 1.182 106 I CA 0.703 62.107 61.300 0.173 0.000 1.388 106 I CB 0.921 38.945 38.000 0.040 0.000 1.390 106 I HN 0.569 nan 8.210 nan 0.000 0.600 107 Q N 5.295 125.188 119.800 0.156 0.000 2.248 107 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 107 Q C -2.305 173.782 176.000 0.144 0.000 1.007 107 Q CA -2.136 53.770 55.803 0.172 0.000 0.877 107 Q CB 0.876 29.703 28.738 0.149 0.000 1.315 107 Q HN 0.286 nan 8.270 nan 0.000 0.454 108 P HA 0.024 nan 4.420 nan 0.000 0.264 108 P C 0.610 177.955 177.300 0.074 0.000 1.183 108 P CA 1.342 64.502 63.100 0.101 0.000 0.763 108 P CB 0.390 32.135 31.700 0.075 0.000 0.807 109 G N 1.773 110.588 108.800 0.025 0.000 2.420 109 G HA2 -0.234 3.726 3.960 0.000 0.000 0.221 109 G HA3 -0.234 3.726 3.960 0.000 0.000 0.221 109 G C 0.164 175.077 174.900 0.022 0.000 1.117 109 G CA -0.362 44.743 45.100 0.009 0.000 0.657 109 G HN 0.571 nan 8.290 nan 0.000 0.512 110 Q N 1.522 121.365 119.800 0.071 0.000 2.474 110 Q HA 0.483 4.823 4.340 0.000 0.000 0.256 110 Q C 0.842 176.886 176.000 0.073 0.000 1.048 110 Q CA 0.913 56.776 55.803 0.101 0.000 0.922 110 Q CB 0.689 29.509 28.738 0.136 0.000 1.288 110 Q HN 0.660 nan 8.270 nan 0.000 0.484 111 T N -1.654 112.947 114.554 0.079 0.000 2.905 111 T HA 0.821 5.171 4.350 0.000 0.000 0.283 111 T C -0.705 174.072 174.700 0.129 0.000 1.031 111 T CA -0.794 61.260 62.100 -0.076 0.000 1.002 111 T CB 1.013 69.776 68.868 -0.175 0.000 1.200 111 T HN 0.567 nan 8.240 nan 0.000 0.560 112 F N -2.664 117.246 119.950 -0.068 0.000 2.769 112 F HA 0.681 5.208 4.527 0.000 0.000 0.313 112 F C -0.992 174.671 175.800 -0.228 0.000 1.146 112 F CA -1.291 56.669 58.000 -0.066 0.000 0.934 112 F CB 0.606 39.561 39.000 -0.074 0.000 1.283 112 F HN 0.616 nan 8.300 nan 0.000 0.443 113 S N 0.767 116.359 115.700 -0.179 0.000 2.610 113 S HA 0.750 5.220 4.470 0.000 0.000 0.273 113 S C -0.788 173.541 174.600 -0.452 0.000 1.274 113 S CA -0.665 57.230 58.200 -0.509 0.000 1.023 113 S CB 1.694 64.448 63.200 -0.744 0.000 0.962 113 S HN 0.565 nan 8.310 nan 0.000 0.523 114 V N 3.162 122.808 119.914 -0.446 0.000 2.444 114 V HA 0.343 4.463 4.120 0.000 0.000 0.294 114 V C -0.822 175.175 176.094 -0.161 0.000 1.022 114 V CA -0.671 61.497 62.300 -0.220 0.000 0.850 114 V CB 1.535 33.042 31.823 -0.526 0.000 0.992 114 V HN 0.674 nan 8.190 nan 0.000 0.426 115 L N 5.798 127.185 121.223 0.274 0.000 2.288 115 L HA 0.691 5.031 4.340 0.000 0.000 0.283 115 L C 0.730 177.715 176.870 0.191 0.000 1.072 115 L CA -0.095 54.897 54.840 0.252 0.000 0.862 115 L CB 0.549 42.816 42.059 0.347 0.000 1.245 115 L HN 0.743 nan 8.230 nan 0.000 0.432 116 A N 4.764 127.675 122.820 0.152 0.000 2.491 116 A HA 0.425 4.745 4.320 0.000 0.000 0.261 116 A C 0.023 177.650 177.584 0.072 0.000 1.101 116 A CA -0.181 51.988 52.037 0.219 0.000 0.772 116 A CB -0.458 18.725 19.000 0.305 0.000 1.043 116 A HN 0.794 nan 8.150 nan 0.000 0.501 117 C N 1.336 120.540 119.300 -0.161 0.000 2.562 117 C HA 0.813 5.273 4.460 0.000 0.000 0.332 117 C C -0.907 173.669 174.990 -0.690 0.000 1.201 117 C CA -0.546 58.342 59.018 -0.217 0.000 1.803 117 C CB 0.744 28.450 27.740 -0.056 0.000 2.328 117 C HN 0.774 nan 8.230 nan 0.000 0.500 118 Y N 1.174 121.545 120.300 0.118 0.000 2.330 118 Y HA 0.353 4.903 4.550 0.000 0.000 0.324 118 Y C 0.493 176.438 175.900 0.074 0.000 1.093 118 Y CA -0.604 57.557 58.100 0.103 0.000 1.103 118 Y CB 0.670 39.193 38.460 0.103 0.000 1.183 118 Y HN 0.818 nan 8.280 nan 0.000 0.433 119 N N 2.531 121.321 118.700 0.151 0.000 2.754 119 N HA -0.211 4.530 4.740 0.000 0.000 0.248 119 N C 1.007 176.557 175.510 0.067 0.000 1.093 119 N CA 1.528 54.638 53.050 0.099 0.000 0.699 119 N CB -0.834 37.718 38.487 0.110 0.000 1.016 119 N HN 1.296 nan 8.380 nan 0.000 0.552 120 G N -1.886 106.941 108.800 0.045 0.000 2.176 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 120 G C -0.031 174.905 174.900 0.060 0.000 0.979 120 G CA 0.540 45.661 45.100 0.034 0.000 0.641 120 G HN 0.491 nan 8.290 nan 0.000 0.530 121 S N 1.921 117.674 115.700 0.088 0.000 2.451 121 S HA 0.611 5.082 4.470 0.000 0.000 0.301 121 S C -2.513 172.165 174.600 0.130 0.000 1.116 121 S CA -1.004 57.260 58.200 0.107 0.000 1.093 121 S CB 2.342 65.613 63.200 0.118 0.000 1.017 121 S HN 0.140 nan 8.310 nan 0.000 0.482 122 P HA 0.150 nan 4.420 nan 0.000 0.267 122 P C 0.230 177.634 177.300 0.173 0.000 1.209 122 P CA 0.121 63.300 63.100 0.132 0.000 0.763 122 P CB 0.965 32.732 31.700 0.112 0.000 0.816 123 S N 2.544 118.386 115.700 0.237 0.000 2.566 123 S HA 0.386 4.856 4.470 0.000 0.000 0.234 123 S C 0.652 175.376 174.600 0.207 0.000 1.075 123 S CA 0.701 59.063 58.200 0.270 0.000 0.926 123 S CB -0.139 63.357 63.200 0.493 0.000 0.811 123 S HN 0.526 nan 8.310 nan 0.000 0.518 124 G N 0.012 108.941 108.800 0.216 0.000 2.673 124 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 124 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 124 G C -2.169 172.825 174.900 0.157 0.000 1.450 124 G CA -0.221 44.985 45.100 0.176 0.000 0.837 124 G HN 0.571 nan 8.290 nan 0.000 0.505 125 V N 1.795 121.781 119.914 0.120 0.000 2.525 125 V HA 0.827 4.947 4.120 0.000 0.000 0.299 125 V C -1.303 174.798 176.094 0.012 0.000 1.034 125 V CA -0.818 61.502 62.300 0.033 0.000 0.863 125 V CB 0.952 32.836 31.823 0.102 0.000 0.999 125 V HN 1.069 nan 8.190 nan 0.000 0.423 126 Y N 3.350 123.607 120.300 -0.072 0.000 2.605 126 Y HA 0.869 5.420 4.550 0.000 0.000 0.343 126 Y C -0.537 175.229 175.900 -0.224 0.000 1.036 126 Y CA -1.441 56.567 58.100 -0.153 0.000 1.065 126 Y CB 1.454 39.800 38.460 -0.191 0.000 1.288 126 Y HN 0.544 nan 8.280 nan 0.000 0.481 127 Q N 1.360 121.112 119.800 -0.081 0.000 2.222 127 Q HA 0.726 5.066 4.340 0.000 0.000 0.252 127 Q C -0.819 175.039 176.000 -0.236 0.000 0.926 127 Q CA -0.391 55.255 55.803 -0.262 0.000 0.899 127 Q CB 1.505 30.056 28.738 -0.311 0.000 1.250 127 Q HN 1.055 nan 8.270 nan 0.000 0.441 128 C N 0.073 119.096 119.300 -0.463 0.000 3.336 128 C HA 1.041 5.501 4.460 0.000 0.000 0.339 128 C C -1.155 173.427 174.990 -0.679 0.000 1.468 128 C CA -0.615 58.110 59.018 -0.489 0.000 1.287 128 C CB 0.957 28.465 27.740 -0.387 0.000 1.682 128 C HN 0.960 nan 8.230 nan 0.000 0.451 129 A N 0.926 123.433 122.820 -0.522 0.000 2.386 129 A HA 0.765 5.085 4.320 0.000 0.000 0.311 129 A C -0.503 176.911 177.584 -0.283 0.000 1.068 129 A CA -0.376 51.420 52.037 -0.401 0.000 0.743 129 A CB 1.258 20.092 19.000 -0.276 0.000 1.258 129 A HN 1.516 nan 8.150 nan 0.000 0.429 130 M N 3.686 123.207 119.600 -0.132 0.000 2.685 130 M HA 0.193 4.673 4.480 0.000 0.000 0.316 130 M C 0.466 176.747 176.300 -0.032 0.000 1.523 130 M CA -0.300 54.993 55.300 -0.012 0.000 1.472 130 M CB -0.835 31.791 32.600 0.044 0.000 1.525 130 M HN 0.601 nan 8.290 nan 0.000 0.471 131 R N 4.823 125.295 120.500 -0.046 0.000 2.740 131 R HA -0.041 4.299 4.340 0.000 0.000 0.263 131 R C -1.656 174.591 176.300 -0.089 0.000 0.997 131 R CA -0.804 55.260 56.100 -0.060 0.000 1.108 131 R CB -0.597 29.680 30.300 -0.038 0.000 0.969 131 R HN 0.431 nan 8.270 nan 0.000 0.431 132 P HA -0.168 nan 4.420 nan 0.000 0.216 132 P C 0.686 177.758 177.300 -0.381 0.000 1.153 132 P CA 1.541 64.524 63.100 -0.195 0.000 0.858 132 P CB 0.042 31.672 31.700 -0.117 0.000 0.789 133 N N -1.638 116.953 118.700 -0.181 0.000 2.609 133 N HA -0.188 4.552 4.740 0.000 0.000 0.190 133 N C 0.086 175.644 175.510 0.081 0.000 1.157 133 N CA 0.829 53.837 53.050 -0.070 0.000 0.918 133 N CB -1.353 37.180 38.487 0.076 0.000 0.978 133 N HN 0.286 nan 8.380 nan 0.000 0.448 134 H N -2.286 116.917 119.070 0.222 0.000 3.151 134 H HA -0.131 4.425 4.556 0.000 0.000 0.230 134 H C -0.167 175.401 175.328 0.400 0.000 1.186 134 H CA 1.152 57.392 56.048 0.319 0.000 1.124 134 H CB -2.516 27.470 29.762 0.374 0.000 1.208 134 H HN 0.664 nan 8.280 nan 0.000 0.318 135 T N -1.238 113.502 114.554 0.310 0.000 2.905 135 T HA 0.773 5.123 4.350 0.000 0.000 0.283 135 T C 0.649 175.430 174.700 0.136 0.000 1.031 135 T CA -0.577 61.647 62.100 0.207 0.000 1.002 135 T CB 2.972 71.879 68.868 0.065 0.000 1.200 135 T HN 0.387 nan 8.240 nan 0.000 0.560 136 I N -1.955 118.709 120.570 0.156 0.000 2.533 136 I HA 0.553 4.724 4.170 0.000 0.000 0.290 136 I C -0.586 175.618 176.117 0.145 0.000 1.056 136 I CA -1.256 60.093 61.300 0.082 0.000 1.057 136 I CB 2.202 40.205 38.000 0.006 0.000 1.240 136 I HN 0.535 nan 8.210 nan 0.000 0.423 137 K N 5.465 125.872 120.400 0.013 0.000 2.449 137 K HA 0.317 4.637 4.320 0.000 0.000 0.237 137 K C 0.486 177.024 176.600 -0.103 0.000 1.265 137 K CA -0.174 56.109 56.287 -0.007 0.000 1.193 137 K CB 0.287 32.734 32.500 -0.089 0.000 1.515 137 K HN 0.878 nan 8.250 nan 0.000 0.259 138 G N -0.012 108.753 108.800 -0.059 0.000 2.583 138 G HA2 0.217 4.177 3.960 0.000 0.000 0.280 138 G HA3 0.217 4.177 3.960 0.000 0.000 0.280 138 G C -0.912 173.543 174.900 -0.741 0.000 1.376 138 G CA -0.485 44.312 45.100 -0.505 0.000 1.043 138 G HN 0.238 nan 8.290 nan 0.000 0.538 139 S N -0.652 114.327 115.700 -1.202 0.000 2.746 139 S HA 0.679 5.149 4.470 0.000 0.000 0.273 139 S C -1.524 172.600 174.600 -0.794 0.000 1.172 139 S CA -0.711 57.033 58.200 -0.760 0.000 1.116 139 S CB -0.229 62.569 63.200 -0.671 0.000 1.057 139 S HN 0.323 nan 8.310 nan 0.000 0.483 140 F N 3.857 123.757 119.950 -0.083 0.000 2.565 140 F HA 0.676 5.203 4.527 0.000 0.000 0.313 140 F C -0.561 175.406 175.800 0.279 0.000 1.091 140 F CA -0.948 57.119 58.000 0.112 0.000 0.915 140 F CB 1.709 40.698 39.000 -0.018 0.000 1.208 140 F HN 0.307 nan 8.300 nan 0.000 0.453 141 L N 1.216 122.785 121.223 0.577 0.000 2.279 141 L HA 0.445 4.786 4.340 0.000 0.000 0.262 141 L C -0.455 176.693 176.870 0.462 0.000 1.019 141 L CA -1.035 54.051 54.840 0.411 0.000 0.823 141 L CB 1.328 43.528 42.059 0.235 0.000 1.358 141 L HN 0.444 nan 8.230 nan 0.000 0.432 142 N N 0.447 119.331 118.700 0.307 0.000 2.412 142 N HA 0.365 5.105 4.740 0.000 0.000 0.254 142 N C 0.793 176.504 175.510 0.334 0.000 1.232 142 N CA 1.239 54.447 53.050 0.263 0.000 0.880 142 N CB 0.262 38.850 38.487 0.168 0.000 1.076 142 N HN 0.913 nan 8.380 nan 0.000 0.458 143 G N 0.096 109.057 108.800 0.268 0.000 2.157 143 G HA2 -0.312 3.649 3.960 0.000 0.000 0.239 143 G HA3 -0.312 3.649 3.960 0.000 0.000 0.239 143 G C 0.707 175.697 174.900 0.149 0.000 0.982 143 G CA 0.368 45.616 45.100 0.247 0.000 0.650 143 G HN 0.694 nan 8.290 nan 0.000 0.527 144 S N -1.392 114.380 115.700 0.120 0.000 2.556 144 S HA 0.365 4.835 4.470 0.000 0.000 0.216 144 S C 1.021 175.597 174.600 -0.041 0.000 0.970 144 S CA 0.449 58.571 58.200 -0.131 0.000 0.912 144 S CB 0.008 63.280 63.200 0.118 0.000 0.790 144 S HN 0.691 nan 8.310 nan 0.000 0.504 145 C N 2.213 121.515 119.300 0.002 0.000 2.585 145 C HA 0.665 5.125 4.460 0.000 0.000 0.406 145 C C 1.768 176.686 174.990 -0.121 0.000 1.312 145 C CA 0.685 59.673 59.018 -0.050 0.000 1.924 145 C CB -0.324 27.412 27.740 -0.006 0.000 2.578 145 C HN 0.927 nan 8.230 nan 0.000 0.580 146 G N 3.302 111.992 108.800 -0.183 0.000 2.195 146 G HA2 -0.193 3.768 3.960 0.000 0.000 0.224 146 G HA3 -0.193 3.768 3.960 0.000 0.000 0.224 146 G C 0.259 175.105 174.900 -0.090 0.000 0.990 146 G CA 0.157 45.152 45.100 -0.174 0.000 0.639 146 G HN 0.711 nan 8.290 nan 0.000 0.514 147 S N 0.391 116.064 115.700 -0.045 0.000 2.549 147 S HA 0.498 4.968 4.470 0.000 0.000 0.283 147 S C 0.661 175.339 174.600 0.130 0.000 1.320 147 S CA 0.262 58.496 58.200 0.057 0.000 1.058 147 S CB 1.652 64.928 63.200 0.127 0.000 0.882 147 S HN 1.570 nan 8.310 nan 0.000 0.498 148 V N 0.977 121.018 119.914 0.211 0.000 2.769 148 V HA 0.997 5.117 4.120 0.000 0.000 0.312 148 V C 0.410 176.816 176.094 0.521 0.000 1.058 148 V CA -0.823 61.657 62.300 0.300 0.000 0.952 148 V CB 1.378 33.350 31.823 0.247 0.000 1.019 148 V HN 0.804 nan 8.190 nan 0.000 0.445 149 G N 2.602 111.698 108.800 0.494 0.000 2.400 149 G HA2 0.835 4.795 3.960 0.000 0.000 0.333 149 G HA3 0.835 4.795 3.960 0.000 0.000 0.333 149 G C -1.170 173.942 174.900 0.353 0.000 1.143 149 G CA -0.616 44.717 45.100 0.388 0.000 0.914 149 G HN 1.511 nan 8.290 nan 0.000 0.480 150 F N -0.884 119.175 119.950 0.182 0.000 2.773 150 F HA 0.625 5.152 4.527 0.000 0.000 0.314 150 F C -1.075 174.771 175.800 0.077 0.000 1.160 150 F CA -1.573 56.434 58.000 0.011 0.000 0.920 150 F CB 1.345 40.234 39.000 -0.185 0.000 1.323 150 F HN 0.346 nan 8.300 nan 0.000 0.457 151 N N 0.837 119.521 118.700 -0.026 0.000 2.312 151 N HA 0.661 5.401 4.740 0.000 0.000 0.296 151 N C -1.708 173.407 175.510 -0.659 0.000 1.193 151 N CA -0.549 52.291 53.050 -0.350 0.000 0.773 151 N CB 2.993 41.406 38.487 -0.123 0.000 1.435 151 N HN 0.639 nan 8.380 nan 0.000 0.484 152 I N 0.727 120.445 120.570 -1.421 0.000 2.447 152 I HA 0.166 4.336 4.170 0.000 0.000 0.287 152 I C -0.836 174.968 176.117 -0.521 0.000 1.023 152 I CA -0.560 60.274 61.300 -0.777 0.000 1.083 152 I CB 1.852 39.495 38.000 -0.595 0.000 1.245 152 I HN 0.196 nan 8.210 nan 0.000 0.434 153 D N 6.603 126.778 120.400 -0.374 0.000 2.472 153 D HA 0.329 4.969 4.640 0.000 0.000 0.234 153 D C 0.013 176.057 176.300 -0.426 0.000 1.088 153 D CA 0.234 53.912 54.000 -0.537 0.000 0.882 153 D CB 0.446 40.929 40.800 -0.528 0.000 1.037 153 D HN 0.495 nan 8.370 nan 0.000 0.520 154 Y N 1.246 121.565 120.300 0.031 0.000 2.837 154 Y HA -0.454 4.096 4.550 0.000 0.000 0.470 154 Y C 1.558 177.464 175.900 0.010 0.000 1.162 154 Y CA 1.299 59.419 58.100 0.033 0.000 2.664 154 Y CB -1.040 37.429 38.460 0.015 0.000 1.182 154 Y HN 0.455 nan 8.280 nan 0.000 0.621 155 D N 0.174 120.699 120.400 0.208 0.000 2.469 155 D HA 0.153 4.793 4.640 0.000 0.000 0.213 155 D C -0.006 176.312 176.300 0.030 0.000 1.135 155 D CA 0.628 54.680 54.000 0.086 0.000 0.834 155 D CB -0.110 40.733 40.800 0.072 0.000 1.009 155 D HN 0.360 nan 8.370 nan 0.000 0.507 156 C N 1.483 120.797 119.300 0.023 0.000 2.369 156 C HA 0.595 5.055 4.460 0.000 0.000 0.358 156 C C 0.127 175.046 174.990 -0.119 0.000 1.274 156 C CA -0.344 58.656 59.018 -0.031 0.000 1.935 156 C CB 0.299 28.034 27.740 -0.009 0.000 2.431 156 C HN 0.092 nan 8.230 nan 0.000 0.545 157 V N 6.770 126.598 119.914 -0.144 0.000 2.383 157 V HA 0.303 4.423 4.120 0.000 0.000 0.275 157 V C 0.459 176.371 176.094 -0.303 0.000 1.036 157 V CA 0.186 62.294 62.300 -0.320 0.000 0.889 157 V CB 1.614 33.100 31.823 -0.562 0.000 0.985 157 V HN 0.971 nan 8.190 nan 0.000 0.459 158 S N 5.858 121.405 115.700 -0.254 0.000 2.695 158 S HA 0.472 4.942 4.470 0.000 0.000 0.275 158 S C -0.309 174.268 174.600 -0.039 0.000 1.203 158 S CA -0.375 57.771 58.200 -0.091 0.000 1.061 158 S CB -0.361 62.793 63.200 -0.077 0.000 1.152 158 S HN 0.462 nan 8.310 nan 0.000 0.495 159 F N 2.094 122.165 119.950 0.202 0.000 2.533 159 F HA 0.104 4.631 4.527 0.000 0.000 0.378 159 F C 1.654 177.475 175.800 0.036 0.000 1.070 159 F CA -0.705 57.370 58.000 0.126 0.000 1.172 159 F CB 0.096 39.145 39.000 0.082 0.000 1.085 159 F HN 0.662 nan 8.300 nan 0.000 0.552 160 C N 2.236 121.607 119.300 0.117 0.000 3.580 160 C HA 0.409 4.869 4.460 0.000 0.000 0.337 160 C C -0.300 174.722 174.990 0.053 0.000 1.412 160 C CA -0.664 58.372 59.018 0.031 0.000 1.797 160 C CB -1.111 26.576 27.740 -0.087 0.000 2.470 160 C HN 0.677 nan 8.230 nan 0.000 0.691 161 Y N 1.078 121.261 120.300 -0.194 0.000 2.504 161 Y HA 0.691 5.241 4.550 0.000 0.000 0.344 161 Y C -1.006 174.873 175.900 -0.035 0.000 1.023 161 Y CA -1.081 56.938 58.100 -0.136 0.000 1.020 161 Y CB 1.692 39.877 38.460 -0.458 0.000 1.282 161 Y HN 0.267 nan 8.280 nan 0.000 0.454 162 M N 5.610 124.817 119.600 -0.655 0.000 2.267 162 M HA 0.339 4.819 4.480 0.000 0.000 0.289 162 M C -2.020 173.919 176.300 -0.601 0.000 1.043 162 M CA -0.692 54.343 55.300 -0.442 0.000 0.928 162 M CB 1.004 33.438 32.600 -0.276 0.000 1.613 162 M HN 0.909 nan 8.290 nan 0.000 0.450 163 H N 3.466 122.281 119.070 -0.426 0.000 2.722 163 H HA 0.329 4.885 4.556 0.000 0.000 0.328 163 H C -0.413 174.914 175.328 -0.002 0.000 1.067 163 H CA 1.123 56.995 56.048 -0.294 0.000 1.447 163 H CB 0.558 29.995 29.762 -0.542 0.000 1.469 163 H HN 0.781 nan 8.280 nan 0.000 0.544 164 H N 2.645 121.344 119.070 -0.619 0.000 2.074 164 H HA 0.147 4.703 4.556 0.000 0.000 0.198 164 H C 0.262 175.400 175.328 -0.316 0.000 0.938 164 H CA -0.338 55.563 56.048 -0.244 0.000 1.125 164 H CB 0.579 30.363 29.762 0.036 0.000 1.195 164 H HN 0.404 nan 8.280 nan 0.000 0.430 165 M N 0.941 120.550 119.600 0.016 0.000 2.513 165 M HA 0.286 4.766 4.480 0.000 0.000 0.291 165 M C -0.187 176.164 176.300 0.085 0.000 1.190 165 M CA -0.153 55.161 55.300 0.023 0.000 0.960 165 M CB 1.552 34.205 32.600 0.089 0.000 1.517 165 M HN 0.214 nan 8.290 nan 0.000 0.499 166 E N 1.830 122.069 120.200 0.065 0.000 2.502 166 E HA 0.332 4.682 4.350 0.000 0.000 0.261 166 E C -1.654 174.900 176.600 -0.077 0.000 0.974 166 E CA -0.533 55.885 56.400 0.030 0.000 0.795 166 E CB 1.233 31.001 29.700 0.114 0.000 1.385 166 E HN 0.383 nan 8.360 nan 0.000 0.400 167 L N 5.342 126.471 121.223 -0.156 0.000 2.483 167 L HA 0.108 4.448 4.340 0.000 0.000 0.276 167 L C -1.041 175.769 176.870 -0.100 0.000 1.213 167 L CA -1.218 53.539 54.840 -0.139 0.000 0.843 167 L CB -0.217 41.717 42.059 -0.209 0.000 1.107 167 L HN 0.458 nan 8.230 nan 0.000 0.487 168 P HA -0.157 nan 4.420 nan 0.000 0.222 168 P C 0.867 178.144 177.300 -0.038 0.000 1.142 168 P CA 1.193 64.274 63.100 -0.032 0.000 0.788 168 P CB -0.080 31.613 31.700 -0.011 0.000 0.767 169 T N -1.523 113.000 114.554 -0.051 0.000 3.098 169 T HA 0.146 4.496 4.350 0.000 0.000 0.266 169 T C 1.628 176.291 174.700 -0.063 0.000 1.145 169 T CA 1.073 63.146 62.100 -0.045 0.000 1.092 169 T CB -0.750 68.095 68.868 -0.039 0.000 0.908 169 T HN 0.343 nan 8.240 nan 0.000 0.526 170 G N 0.994 109.735 108.800 -0.098 0.000 2.176 170 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 170 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 170 G C 0.325 175.101 174.900 -0.207 0.000 0.979 170 G CA 0.159 45.195 45.100 -0.106 0.000 0.641 170 G HN 0.892 nan 8.290 nan 0.000 0.530 171 V N -2.915 116.843 119.914 -0.261 0.000 3.463 171 V HA 0.995 5.115 4.120 0.000 0.000 0.302 171 V C 0.152 175.902 176.094 -0.574 0.000 1.097 171 V CA -1.073 61.081 62.300 -0.244 0.000 1.003 171 V CB 1.406 33.183 31.823 -0.076 0.000 1.229 171 V HN 0.401 nan 8.190 nan 0.000 0.444 172 H N -0.481 118.681 119.070 0.153 0.000 2.806 172 H HA 0.872 5.428 4.556 0.000 0.000 0.367 172 H C -0.247 175.260 175.328 0.298 0.000 1.136 172 H CA 0.268 56.510 56.048 0.323 0.000 1.178 172 H CB 1.678 31.784 29.762 0.573 0.000 1.718 172 H HN 1.133 nan 8.280 nan 0.000 0.540 173 A N 1.711 124.762 122.820 0.385 0.000 2.340 173 A HA 0.874 5.194 4.320 0.000 0.000 0.331 173 A C 0.144 178.079 177.584 0.584 0.000 1.140 173 A CA 0.016 52.288 52.037 0.392 0.000 0.801 173 A CB 1.140 20.164 19.000 0.040 0.000 1.234 173 A HN 0.873 nan 8.150 nan 0.000 0.469 174 G N -0.568 108.586 108.800 0.589 0.000 2.870 174 G HA2 0.762 4.722 3.960 0.000 0.000 0.299 174 G HA3 0.762 4.722 3.960 0.000 0.000 0.299 174 G C -0.499 174.166 174.900 -0.390 0.000 1.324 174 G CA 0.216 45.228 45.100 -0.146 0.000 0.808 174 G HN 1.435 nan 8.290 nan 0.000 0.535 175 T N -1.920 112.139 114.554 -0.825 0.000 2.887 175 T HA 0.654 5.004 4.350 0.000 0.000 0.292 175 T C -0.668 173.708 174.700 -0.540 0.000 1.087 175 T CA -0.366 61.243 62.100 -0.818 0.000 1.009 175 T CB 1.873 70.056 68.868 -1.142 0.000 1.203 175 T HN 0.700 nan 8.240 nan 0.000 0.518 176 D N 0.285 120.298 120.400 -0.645 0.000 2.447 176 D HA 0.219 4.859 4.640 0.000 0.000 0.265 176 D C 0.768 176.815 176.300 -0.422 0.000 1.250 176 D CA -0.998 52.770 54.000 -0.388 0.000 1.046 176 D CB 0.216 40.780 40.800 -0.393 0.000 1.095 176 D HN 0.290 nan 8.370 nan 0.000 0.555 177 L N -0.188 120.736 121.223 -0.498 0.000 2.718 177 L HA 0.130 4.470 4.340 0.000 0.000 0.242 177 L C 0.651 177.148 176.870 -0.621 0.000 1.203 177 L CA 0.892 55.214 54.840 -0.863 0.000 1.011 177 L CB -1.304 39.613 42.059 -1.903 0.000 1.250 177 L HN 0.545 nan 8.230 nan 0.000 0.437 178 E N -0.987 119.014 120.200 -0.331 0.000 2.601 178 E HA 0.183 4.533 4.350 0.000 0.000 0.219 178 E C 1.333 177.830 176.600 -0.172 0.000 0.964 178 E CA 0.410 56.719 56.400 -0.153 0.000 1.050 178 E CB 0.792 30.438 29.700 -0.090 0.000 1.068 178 E HN 0.464 nan 8.360 nan 0.000 0.496 179 G N 2.268 110.909 108.800 -0.264 0.000 2.184 179 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 179 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 179 G C 0.240 174.936 174.900 -0.341 0.000 0.975 179 G CA 0.358 45.292 45.100 -0.277 0.000 0.642 179 G HN 0.135 nan 8.290 nan 0.000 0.536 180 K N 0.093 120.301 120.400 -0.321 0.000 2.276 180 K HA 0.492 4.812 4.320 0.000 0.000 0.283 180 K C 0.070 176.428 176.600 -0.403 0.000 1.044 180 K CA -0.614 55.510 56.287 -0.271 0.000 0.944 180 K CB 0.536 32.910 32.500 -0.210 0.000 1.012 180 K HN 0.106 nan 8.250 nan 0.000 0.472 181 F N 1.953 121.739 119.950 -0.274 0.000 2.506 181 F HA 0.026 4.553 4.527 0.000 0.000 0.351 181 F C 0.394 176.086 175.800 -0.179 0.000 1.136 181 F CA 0.173 58.046 58.000 -0.212 0.000 1.298 181 F CB 0.376 39.330 39.000 -0.076 0.000 1.145 181 F HN 0.378 nan 8.300 nan 0.000 0.593 182 Y N 2.124 122.587 120.300 0.273 0.000 2.425 182 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 182 Y C 0.665 176.746 175.900 0.303 0.000 0.976 182 Y CA -0.040 58.203 58.100 0.238 0.000 1.190 182 Y CB 0.685 39.350 38.460 0.342 0.000 1.136 182 Y HN 0.785 nan 8.280 nan 0.000 0.517 183 G N 4.630 113.471 108.800 0.068 0.000 2.655 183 G HA2 -0.167 3.793 3.960 0.000 0.000 0.680 183 G HA3 -0.167 3.793 3.960 0.000 0.000 0.680 183 G C -2.051 172.596 174.900 -0.421 0.000 1.302 183 G CA -0.655 44.306 45.100 -0.232 0.000 0.872 183 G HN 0.420 nan 8.290 nan 0.000 0.540 184 P HA 0.106 nan 4.420 nan 0.000 0.229 184 P C 0.971 177.939 177.300 -0.555 0.000 1.160 184 P CA 0.527 63.287 63.100 -0.566 0.000 0.777 184 P CB -0.086 31.315 31.700 -0.499 0.000 0.814 185 F N 1.530 121.395 119.950 -0.141 0.000 2.657 185 F HA 0.055 4.582 4.527 0.000 0.000 0.347 185 F C 1.494 176.818 175.800 -0.793 0.000 1.180 185 F CA -0.201 57.588 58.000 -0.353 0.000 1.383 185 F CB -0.675 38.170 39.000 -0.258 0.000 1.077 185 F HN -0.144 nan 8.300 nan 0.000 0.622 186 V N -1.779 117.748 119.914 -0.644 0.000 3.102 186 V HA 0.567 4.688 4.120 0.000 0.000 0.312 186 V C -0.851 174.903 176.094 -0.567 0.000 1.135 186 V CA -1.162 60.702 62.300 -0.726 0.000 1.022 186 V CB 2.135 33.815 31.823 -0.238 0.000 1.056 186 V HN 0.690 nan 8.190 nan 0.000 0.436 187 D N 0.772 121.101 120.400 -0.118 0.000 3.110 187 D HA 0.360 5.000 4.640 0.000 0.000 0.254 187 D C 0.165 176.601 176.300 0.226 0.000 1.283 187 D CA -0.240 53.910 54.000 0.251 0.000 0.944 187 D CB -0.238 40.900 40.800 0.563 0.000 1.066 187 D HN 0.687 nan 8.370 nan 0.000 0.496 188 R N -0.467 120.093 120.500 0.099 0.000 2.799 188 R HA 0.347 4.688 4.340 0.000 0.000 0.270 188 R C -0.564 175.756 176.300 0.032 0.000 1.010 188 R CA -0.984 55.173 56.100 0.096 0.000 0.916 188 R CB 0.867 31.225 30.300 0.097 0.000 1.228 188 R HN -0.109 nan 8.270 nan 0.000 0.469 189 Q N 1.770 121.582 119.800 0.020 0.000 3.170 189 Q HA 0.054 4.394 4.340 0.000 0.000 0.346 189 Q C 0.499 176.504 176.000 0.008 0.000 1.333 189 Q CA -0.004 55.802 55.803 0.006 0.000 0.958 189 Q CB -0.009 28.728 28.738 -0.002 0.000 1.600 189 Q HN 0.750 nan 8.270 nan 0.000 0.482 190 T N -2.738 111.822 114.554 0.010 0.000 4.971 190 T HA 0.324 4.675 4.350 0.000 0.000 0.217 190 T C 0.818 175.525 174.700 0.012 0.000 0.770 190 T CA 0.259 62.365 62.100 0.010 0.000 2.187 190 T CB 0.043 68.916 68.868 0.008 0.000 1.552 190 T HN 0.206 nan 8.240 nan 0.000 0.277 191 A N 0.718 123.549 122.820 0.018 0.000 2.683 191 A HA 0.310 4.630 4.320 0.000 0.000 0.207 191 A C 0.204 177.810 177.584 0.037 0.000 0.945 191 A CA -0.604 51.446 52.037 0.022 0.000 1.233 191 A CB -0.521 18.488 19.000 0.016 0.000 1.227 191 A HN 0.788 nan 8.150 nan 0.000 0.470 192 Q N 0.272 120.104 119.800 0.054 0.000 2.364 192 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 192 Q C 0.061 176.142 176.000 0.135 0.000 0.999 192 Q CA 0.399 56.264 55.803 0.103 0.000 0.886 192 Q CB 1.063 29.896 28.738 0.158 0.000 1.243 192 Q HN 0.776 nan 8.270 nan 0.000 0.415 193 A N 1.480 124.400 122.820 0.167 0.000 2.401 193 A HA 0.733 5.053 4.320 0.000 0.000 0.310 193 A C -0.795 176.966 177.584 0.295 0.000 1.075 193 A CA -0.524 51.609 52.037 0.161 0.000 0.746 193 A CB 1.651 20.706 19.000 0.093 0.000 1.277 193 A HN 0.929 nan 8.150 nan 0.000 0.425 194 A N 0.978 123.949 122.820 0.252 0.000 2.440 194 A HA 0.566 4.886 4.320 0.000 0.000 0.251 194 A C 0.900 178.620 177.584 0.227 0.000 1.089 194 A CA 0.359 52.605 52.037 0.349 0.000 0.779 194 A CB -0.179 18.911 19.000 0.150 0.000 1.022 194 A HN 1.831 nan 8.150 nan 0.000 0.492 195 G N 1.136 110.077 108.800 0.235 0.000 2.636 195 G HA2 0.436 4.396 3.960 0.000 0.000 0.246 195 G HA3 0.436 4.396 3.960 0.000 0.000 0.246 195 G C 0.549 175.505 174.900 0.094 0.000 1.216 195 G CA 0.331 45.508 45.100 0.128 0.000 0.854 195 G HN 1.239 nan 8.290 nan 0.000 0.572 196 T N -0.771 113.817 114.554 0.057 0.000 2.932 196 T HA 0.216 4.566 4.350 0.000 0.000 0.312 196 T C -0.068 174.646 174.700 0.022 0.000 1.071 196 T CA -0.348 61.772 62.100 0.034 0.000 1.128 196 T CB 1.343 70.224 68.868 0.021 0.000 0.984 196 T HN 0.416 nan 8.240 nan 0.000 0.549 197 D N 0.348 120.751 120.400 0.006 0.000 2.387 197 D HA 0.594 5.234 4.640 0.000 0.000 0.255 197 D C 0.277 176.558 176.300 -0.032 0.000 1.081 197 D CA -0.258 53.731 54.000 -0.018 0.000 0.994 197 D CB 1.599 42.383 40.800 -0.027 0.000 1.127 197 D HN 0.899 nan 8.370 nan 0.000 0.513 198 T N -2.480 112.038 114.554 -0.060 0.000 2.864 198 T HA 0.546 4.896 4.350 0.000 0.000 0.289 198 T C -0.380 174.226 174.700 -0.156 0.000 1.082 198 T CA -0.847 61.207 62.100 -0.076 0.000 1.009 198 T CB 0.997 69.835 68.868 -0.050 0.000 1.234 198 T HN 0.169 nan 8.240 nan 0.000 0.526 199 T N 1.701 116.092 114.554 -0.272 0.000 2.817 199 T HA 0.405 4.755 4.350 0.000 0.000 0.293 199 T C 0.509 174.948 174.700 -0.435 0.000 0.964 199 T CA -0.488 61.322 62.100 -0.483 0.000 1.085 199 T CB -0.062 68.165 68.868 -1.069 0.000 0.921 199 T HN 0.503 nan 8.240 nan 0.000 0.502 200 I N 4.219 124.604 120.570 -0.308 0.000 2.455 200 I HA -0.015 4.156 4.170 0.000 0.000 0.303 200 I C 1.800 177.797 176.117 -0.200 0.000 1.180 200 I CA -0.147 61.027 61.300 -0.209 0.000 1.469 200 I CB -0.538 37.375 38.000 -0.146 0.000 1.480 200 I HN 0.758 nan 8.210 nan 0.000 0.669 201 T N 4.363 118.815 114.554 -0.169 0.000 2.653 201 T HA -0.252 4.098 4.350 0.000 0.000 0.268 201 T C 1.869 176.595 174.700 0.043 0.000 1.035 201 T CA 1.439 63.580 62.100 0.068 0.000 1.154 201 T CB -0.144 68.885 68.868 0.270 0.000 0.862 201 T HN 0.518 nan 8.240 nan 0.000 0.441 202 L N 2.118 123.270 121.223 -0.120 0.000 2.013 202 L HA -0.132 4.208 4.340 0.000 0.000 0.212 202 L C 1.881 178.778 176.870 0.044 0.000 1.073 202 L CA 1.849 56.639 54.840 -0.084 0.000 0.753 202 L CB -0.971 40.967 42.059 -0.201 0.000 0.890 202 L HN 0.131 nan 8.230 nan 0.000 0.432 203 N N -0.733 117.986 118.700 0.031 0.000 2.216 203 N HA -0.102 4.638 4.740 0.000 0.000 0.183 203 N C 1.903 177.518 175.510 0.175 0.000 1.017 203 N CA 1.535 54.648 53.050 0.105 0.000 0.861 203 N CB -0.479 38.037 38.487 0.048 0.000 0.986 203 N HN 0.301 nan 8.380 nan 0.000 0.428 204 V N 1.914 121.904 119.914 0.128 0.000 2.287 204 V HA -0.202 3.919 4.120 0.000 0.000 0.248 204 V C 2.438 178.690 176.094 0.263 0.000 1.053 204 V CA 1.263 63.690 62.300 0.210 0.000 1.027 204 V CB -0.627 31.346 31.823 0.249 0.000 0.646 204 V HN 0.223 nan 8.190 nan 0.000 0.447 205 L N 0.122 121.462 121.223 0.195 0.000 1.970 205 L HA -0.234 4.106 4.340 0.000 0.000 0.212 205 L C 2.817 179.862 176.870 0.291 0.000 1.071 205 L CA 1.905 56.848 54.840 0.171 0.000 0.751 205 L CB -0.969 41.188 42.059 0.163 0.000 0.889 205 L HN 0.376 nan 8.230 nan 0.000 0.432 206 A N -0.781 122.209 122.820 0.284 0.000 1.927 206 A HA -0.306 4.014 4.320 0.000 0.000 0.220 206 A C 1.982 179.718 177.584 0.253 0.000 1.185 206 A CA 2.114 54.311 52.037 0.267 0.000 0.639 206 A CB -1.179 17.946 19.000 0.209 0.000 0.820 206 A HN 0.669 nan 8.150 nan 0.000 0.451 207 W N 0.524 121.846 121.300 0.037 0.000 2.354 207 W HA -0.136 4.524 4.660 0.000 0.000 0.315 207 W C 1.885 178.297 176.519 -0.180 0.000 1.206 207 W CA 1.843 59.128 57.345 -0.100 0.000 1.290 207 W CB -0.569 28.868 29.460 -0.040 0.000 1.152 207 W HN 0.266 nan 8.180 nan 0.000 0.489 208 L N -0.629 120.488 121.223 -0.177 0.000 2.043 208 L HA -0.318 4.022 4.340 0.000 0.000 0.212 208 L C 2.412 179.105 176.870 -0.295 0.000 1.075 208 L CA 1.723 56.263 54.840 -0.500 0.000 0.752 208 L CB -1.309 40.443 42.059 -0.513 0.000 0.891 208 L HN 0.011 nan 8.230 nan 0.000 0.432 209 Y N -0.117 120.086 120.300 -0.162 0.000 2.128 209 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 209 Y C 2.661 178.431 175.900 -0.217 0.000 1.154 209 Y CA 1.461 59.485 58.100 -0.127 0.000 1.149 209 Y CB -0.743 37.669 38.460 -0.080 0.000 0.976 209 Y HN 0.146 nan 8.280 nan 0.000 0.505 210 A N -0.067 122.658 122.820 -0.158 0.000 1.948 210 A HA -0.217 4.103 4.320 0.000 0.000 0.220 210 A C 2.433 179.729 177.584 -0.480 0.000 1.177 210 A CA 2.016 53.824 52.037 -0.382 0.000 0.636 210 A CB -1.285 17.316 19.000 -0.664 0.000 0.815 210 A HN 0.447 nan 8.150 nan 0.000 0.449 211 A N -0.528 121.961 122.820 -0.551 0.000 1.858 211 A HA -0.009 4.312 4.320 0.000 0.000 0.216 211 A C 2.205 179.637 177.584 -0.254 0.000 1.190 211 A CA 1.791 53.554 52.037 -0.457 0.000 0.617 211 A CB -1.117 17.618 19.000 -0.443 0.000 0.827 211 A HN 0.477 nan 8.150 nan 0.000 0.443 212 V N 0.459 120.268 119.914 -0.174 0.000 2.380 212 V HA -0.319 3.801 4.120 0.000 0.000 0.251 212 V C 2.406 178.409 176.094 -0.151 0.000 1.063 212 V CA 2.175 64.358 62.300 -0.195 0.000 1.055 212 V CB -0.822 30.903 31.823 -0.163 0.000 0.657 212 V HN 0.568 nan 8.190 nan 0.000 0.455 213 I N 0.286 120.779 120.570 -0.128 0.000 2.315 213 I HA -0.183 3.987 4.170 0.000 0.000 0.248 213 I C 1.948 177.996 176.117 -0.115 0.000 1.117 213 I CA 1.320 62.559 61.300 -0.102 0.000 1.404 213 I CB -0.393 37.552 38.000 -0.091 0.000 1.071 213 I HN 0.349 nan 8.210 nan 0.000 0.419 214 N N 0.675 119.281 118.700 -0.158 0.000 2.398 214 N HA 0.036 4.776 4.740 0.000 0.000 0.188 214 N C 1.250 176.696 175.510 -0.106 0.000 1.122 214 N CA 1.006 53.980 53.050 -0.127 0.000 0.866 214 N CB 0.886 39.281 38.487 -0.153 0.000 0.970 214 N HN 0.508 nan 8.380 nan 0.000 0.462 215 G N 0.344 109.070 108.800 -0.123 0.000 2.179 215 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 215 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 215 G C -0.317 174.506 174.900 -0.128 0.000 0.990 215 G CA -0.335 44.698 45.100 -0.111 0.000 0.646 215 G HN 0.256 nan 8.290 nan 0.000 0.517 216 D N 1.013 121.316 120.400 -0.161 0.000 2.500 216 D HA 0.342 4.982 4.640 0.000 0.000 0.219 216 D C 1.561 177.591 176.300 -0.449 0.000 1.137 216 D CA -0.245 53.661 54.000 -0.155 0.000 0.946 216 D CB 0.187 40.943 40.800 -0.074 0.000 1.022 216 D HN 0.654 nan 8.370 nan 0.000 0.518 217 R N 2.754 122.912 120.500 -0.571 0.000 2.596 217 R HA 0.080 4.421 4.340 0.000 0.000 0.369 217 R C 1.654 177.378 176.300 -0.961 0.000 1.042 217 R CA -0.564 54.910 56.100 -1.044 0.000 1.120 217 R CB -0.600 29.348 30.300 -0.587 0.000 1.353 217 R HN 0.358 nan 8.270 nan 0.000 0.564 218 W N 1.576 122.539 121.300 -0.562 0.000 2.359 218 W HA -0.209 4.452 4.660 0.000 0.000 0.275 218 W C 0.407 176.778 176.519 -0.248 0.000 1.217 218 W CA 0.510 57.678 57.345 -0.296 0.000 1.196 218 W CB -0.706 28.681 29.460 -0.121 0.000 1.129 218 W HN 0.124 nan 8.180 nan 0.000 0.566 219 F N 0.330 119.767 119.950 -0.856 0.000 2.664 219 F HA 0.358 4.886 4.527 0.000 0.000 0.296 219 F C 1.274 176.857 175.800 -0.361 0.000 1.125 219 F CA -0.894 56.598 58.000 -0.847 0.000 1.444 219 F CB -1.500 36.672 39.000 -1.379 0.000 1.114 219 F HN -0.332 nan 8.300 nan 0.000 0.576 220 L N 2.171 123.101 121.223 -0.488 0.000 2.483 220 L HA 0.067 4.407 4.340 0.000 0.000 0.277 220 L C -0.138 176.684 176.870 -0.081 0.000 1.248 220 L CA 0.110 54.816 54.840 -0.223 0.000 0.825 220 L CB 0.153 42.023 42.059 -0.315 0.000 1.096 220 L HN 0.464 nan 8.230 nan 0.000 0.512 221 N N -1.377 117.306 118.700 -0.028 0.000 2.610 221 N HA 0.267 5.007 4.740 0.000 0.000 0.264 221 N C -0.083 175.431 175.510 0.007 0.000 1.348 221 N CA -1.029 52.044 53.050 0.037 0.000 0.819 221 N CB 1.037 39.602 38.487 0.130 0.000 1.521 221 N HN 0.388 nan 8.380 nan 0.000 0.497 222 R N -0.727 119.764 120.500 -0.016 0.000 2.189 222 R HA 0.129 4.469 4.340 0.000 0.000 0.223 222 R C -0.377 175.722 176.300 -0.335 0.000 1.092 222 R CA 0.854 56.825 56.100 -0.214 0.000 0.989 222 R CB -0.175 29.911 30.300 -0.356 0.000 0.876 222 R HN 0.509 nan 8.270 nan 0.000 0.457 223 F N -1.237 118.707 119.950 -0.009 0.000 2.294 223 F HA 0.335 4.862 4.527 0.000 0.000 0.319 223 F C 0.944 176.740 175.800 -0.006 0.000 1.107 223 F CA -0.218 57.780 58.000 -0.003 0.000 1.094 223 F CB 0.837 39.841 39.000 0.007 0.000 1.508 223 F HN -0.254 nan 8.300 nan 0.000 0.506 224 T N -1.761 112.946 114.554 0.256 0.000 2.696 224 T HA 0.577 4.928 4.350 0.000 0.000 0.291 224 T C -1.075 173.705 174.700 0.132 0.000 1.095 224 T CA -0.310 61.868 62.100 0.131 0.000 1.026 224 T CB 1.634 70.551 68.868 0.082 0.000 1.390 224 T HN 0.798 nan 8.240 nan 0.000 0.513 225 T N -0.137 114.472 114.554 0.091 0.000 2.762 225 T HA 0.611 4.961 4.350 0.000 0.000 0.301 225 T C -1.298 173.455 174.700 0.089 0.000 1.299 225 T CA -0.368 61.790 62.100 0.097 0.000 1.005 225 T CB 1.581 70.523 68.868 0.124 0.000 1.377 225 T HN 0.650 nan 8.240 nan 0.000 0.504 226 T N 3.051 117.665 114.554 0.100 0.000 2.799 226 T HA 0.310 4.660 4.350 0.000 0.000 0.286 226 T C 1.715 176.495 174.700 0.134 0.000 0.973 226 T CA -0.421 61.736 62.100 0.095 0.000 1.035 226 T CB 1.114 70.029 68.868 0.080 0.000 0.932 226 T HN 0.668 nan 8.240 nan 0.000 0.469 227 L N 3.707 125.005 121.223 0.124 0.000 2.171 227 L HA -0.292 4.048 4.340 0.000 0.000 0.216 227 L C 2.065 179.057 176.870 0.203 0.000 1.084 227 L CA 2.061 57.003 54.840 0.171 0.000 0.771 227 L CB -0.297 41.840 42.059 0.128 0.000 0.890 227 L HN 0.634 nan 8.230 nan 0.000 0.437 228 N N 0.098 118.881 118.700 0.138 0.000 2.062 228 N HA -0.222 4.518 4.740 0.000 0.000 0.191 228 N C 1.580 177.152 175.510 0.104 0.000 1.042 228 N CA 1.946 55.061 53.050 0.108 0.000 0.845 228 N CB -0.133 38.399 38.487 0.076 0.000 1.024 228 N HN 0.425 nan 8.380 nan 0.000 0.424 229 D N -0.613 119.851 120.400 0.106 0.000 2.149 229 D HA -0.178 4.463 4.640 0.000 0.000 0.198 229 D C 1.606 177.970 176.300 0.107 0.000 0.990 229 D CA 0.745 54.798 54.000 0.088 0.000 0.839 229 D CB -0.227 40.623 40.800 0.084 0.000 0.948 229 D HN 0.309 nan 8.370 nan 0.000 0.460 230 F N 2.686 122.656 119.950 0.034 0.000 2.102 230 F HA -0.158 4.370 4.527 0.000 0.000 0.298 230 F C 1.874 177.700 175.800 0.043 0.000 1.105 230 F CA 1.176 59.195 58.000 0.031 0.000 1.239 230 F CB -0.396 38.627 39.000 0.039 0.000 0.991 230 F HN -0.189 nan 8.300 nan 0.000 0.474 231 N N 0.850 119.523 118.700 -0.044 0.000 2.348 231 N HA -0.156 4.585 4.740 0.000 0.000 0.185 231 N C 1.949 177.381 175.510 -0.131 0.000 1.019 231 N CA 1.320 54.306 53.050 -0.107 0.000 0.880 231 N CB -0.504 38.020 38.487 0.062 0.000 0.965 231 N HN 0.390 nan 8.380 nan 0.000 0.437 232 L N -0.396 120.772 121.223 -0.091 0.000 2.156 232 L HA -0.038 4.302 4.340 0.000 0.000 0.208 232 L C 1.889 178.693 176.870 -0.110 0.000 1.095 232 L CA 0.538 55.336 54.840 -0.072 0.000 0.770 232 L CB -0.191 41.849 42.059 -0.032 0.000 0.914 232 L HN 0.000 nan 8.230 nan 0.000 0.439 233 V N -0.001 119.811 119.914 -0.170 0.000 2.300 233 V HA -0.122 3.999 4.120 0.000 0.000 0.241 233 V C 2.766 178.768 176.094 -0.154 0.000 1.034 233 V CA 1.488 63.712 62.300 -0.126 0.000 1.021 233 V CB -0.850 30.888 31.823 -0.141 0.000 0.662 233 V HN 0.399 nan 8.190 nan 0.000 0.458 234 A N -0.035 122.511 122.820 -0.457 0.000 1.971 234 A HA -0.371 3.949 4.320 0.000 0.000 0.222 234 A C 2.293 179.843 177.584 -0.057 0.000 1.182 234 A CA 2.799 54.624 52.037 -0.353 0.000 0.649 234 A CB -0.708 17.968 19.000 -0.541 0.000 0.818 234 A HN 0.570 nan 8.150 nan 0.000 0.458 235 M N -0.778 118.763 119.600 -0.098 0.000 2.108 235 M HA -0.236 4.244 4.480 0.000 0.000 0.261 235 M C 2.140 178.384 176.300 -0.094 0.000 1.066 235 M CA 2.606 57.872 55.300 -0.057 0.000 1.107 235 M CB -0.133 32.429 32.600 -0.063 0.000 1.356 235 M HN 0.371 nan 8.290 nan 0.000 0.406 236 K N 0.452 120.737 120.400 -0.192 0.000 2.002 236 K HA -0.185 4.135 4.320 0.000 0.000 0.209 236 K C 1.009 177.333 176.600 -0.460 0.000 1.048 236 K CA 2.103 58.153 56.287 -0.395 0.000 0.930 236 K CB -1.121 30.989 32.500 -0.650 0.000 0.714 236 K HN 0.560 nan 8.250 nan 0.000 0.438 237 Y N 0.870 121.152 120.300 -0.031 0.000 2.477 237 Y HA 0.150 4.700 4.550 0.000 0.000 0.303 237 Y C 0.120 176.128 175.900 0.180 0.000 1.202 237 Y CA 0.276 58.404 58.100 0.048 0.000 1.282 237 Y CB -0.893 37.548 38.460 -0.031 0.000 1.071 237 Y HN 0.285 nan 8.280 nan 0.000 0.510 238 N N -0.023 118.769 118.700 0.154 0.000 2.727 238 N HA -0.270 4.470 4.740 0.000 0.000 0.251 238 N C -1.463 174.164 175.510 0.195 0.000 1.040 238 N CA 0.284 53.412 53.050 0.130 0.000 0.712 238 N CB -1.576 36.952 38.487 0.069 0.000 0.912 238 N HN 0.303 nan 8.380 nan 0.000 0.545 239 Y N 0.329 120.636 120.300 0.010 0.000 2.334 239 Y HA 0.389 4.939 4.550 0.000 0.000 0.328 239 Y C 0.954 176.863 175.900 0.015 0.000 1.130 239 Y CA -0.816 57.295 58.100 0.018 0.000 1.163 239 Y CB 0.927 39.397 38.460 0.017 0.000 1.207 239 Y HN 0.099 nan 8.280 nan 0.000 0.471 240 E N 4.523 124.749 120.200 0.044 0.000 2.465 240 E HA 0.050 4.400 4.350 0.000 0.000 0.260 240 E C -2.461 174.225 176.600 0.144 0.000 0.980 240 E CA -1.433 55.001 56.400 0.056 0.000 0.927 240 E CB 0.583 30.272 29.700 -0.018 0.000 0.934 240 E HN 0.292 nan 8.360 nan 0.000 0.459 241 P HA -0.027 nan 4.420 nan 0.000 0.266 241 P C -0.330 177.136 177.300 0.278 0.000 1.215 241 P CA -0.144 63.066 63.100 0.184 0.000 0.763 241 P CB 0.262 32.046 31.700 0.140 0.000 0.806 242 L N 5.378 126.813 121.223 0.354 0.000 2.410 242 L HA 0.274 4.614 4.340 0.000 0.000 0.273 242 L C 0.466 177.557 176.870 0.370 0.000 1.144 242 L CA 0.845 55.921 54.840 0.394 0.000 0.863 242 L CB 0.001 42.278 42.059 0.364 0.000 1.140 242 L HN 0.413 nan 8.230 nan 0.000 0.463 243 T N 0.830 115.655 114.554 0.451 0.000 2.940 243 T HA 0.303 4.653 4.350 0.000 0.000 0.288 243 T C 0.722 175.483 174.700 0.102 0.000 1.033 243 T CA -0.777 61.421 62.100 0.164 0.000 1.033 243 T CB 1.414 70.276 68.868 -0.011 0.000 1.079 243 T HN 0.577 nan 8.240 nan 0.000 0.496 244 Q N 0.514 120.348 119.800 0.056 0.000 2.197 244 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 244 Q C 1.629 177.640 176.000 0.019 0.000 0.984 244 Q CA 1.906 57.736 55.803 0.045 0.000 0.869 244 Q CB -0.509 28.248 28.738 0.033 0.000 0.906 244 Q HN 0.865 nan 8.270 nan 0.000 0.426 245 D N -0.416 119.956 120.400 -0.046 0.000 2.144 245 D HA -0.161 4.479 4.640 0.000 0.000 0.199 245 D C 1.666 177.947 176.300 -0.031 0.000 0.984 245 D CA 1.019 54.977 54.000 -0.071 0.000 0.834 245 D CB 0.074 40.786 40.800 -0.146 0.000 0.955 245 D HN 0.293 nan 8.370 nan 0.000 0.465 246 H N -0.345 118.761 119.070 0.059 0.000 2.353 246 H HA -0.053 4.503 4.556 0.000 0.000 0.300 246 H C 2.388 177.746 175.328 0.051 0.000 1.090 246 H CA 1.155 57.241 56.048 0.064 0.000 1.327 246 H CB -0.555 29.257 29.762 0.083 0.000 1.383 246 H HN 0.090 nan 8.280 nan 0.000 0.508 247 V N 1.450 121.464 119.914 0.167 0.000 2.332 247 V HA -0.227 3.894 4.120 0.000 0.000 0.248 247 V C 1.881 178.011 176.094 0.060 0.000 1.055 247 V CA 2.092 64.450 62.300 0.098 0.000 1.038 247 V CB -0.358 31.510 31.823 0.075 0.000 0.651 247 V HN 0.340 nan 8.190 nan 0.000 0.450 248 D N -0.212 120.218 120.400 0.051 0.000 2.219 248 D HA -0.040 4.600 4.640 0.000 0.000 0.205 248 D C 1.992 178.310 176.300 0.031 0.000 0.970 248 D CA 0.966 54.984 54.000 0.030 0.000 0.851 248 D CB -0.150 40.664 40.800 0.023 0.000 0.943 248 D HN 0.413 nan 8.370 nan 0.000 0.488 249 I N 0.165 120.768 120.570 0.056 0.000 2.439 249 I HA -0.170 4.000 4.170 0.000 0.000 0.251 249 I C 2.034 178.171 176.117 0.033 0.000 1.139 249 I CA 0.575 61.914 61.300 0.065 0.000 1.438 249 I CB 0.010 38.080 38.000 0.117 0.000 1.085 249 I HN -0.030 nan 8.210 nan 0.000 0.427 250 L N 0.290 121.518 121.223 0.009 0.000 2.313 250 L HA 0.016 4.356 4.340 0.000 0.000 0.214 250 L C 2.594 179.358 176.870 -0.177 0.000 1.119 250 L CA 0.721 55.505 54.840 -0.094 0.000 0.809 250 L CB -0.885 41.128 42.059 -0.077 0.000 0.933 250 L HN 0.277 nan 8.230 nan 0.000 0.449 251 G N 1.497 110.245 108.800 -0.086 0.000 2.783 251 G HA2 -0.320 3.640 3.960 0.000 0.000 0.225 251 G HA3 -0.320 3.640 3.960 0.000 0.000 0.225 251 G C -0.686 174.149 174.900 -0.108 0.000 1.191 251 G CA 1.401 46.454 45.100 -0.078 0.000 0.774 251 G HN 0.298 nan 8.290 nan 0.000 0.632 252 P HA -0.124 nan 4.420 nan 0.000 0.214 252 P C 2.240 179.458 177.300 -0.137 0.000 1.169 252 P CA 1.152 64.209 63.100 -0.070 0.000 0.908 252 P CB -0.290 31.394 31.700 -0.026 0.000 0.791 253 L N -0.859 120.221 121.223 -0.238 0.000 2.013 253 L HA -0.247 4.093 4.340 0.000 0.000 0.212 253 L C 2.671 179.251 176.870 -0.483 0.000 1.073 253 L CA 2.144 56.752 54.840 -0.387 0.000 0.753 253 L CB -1.277 40.407 42.059 -0.626 0.000 0.890 253 L HN 0.111 nan 8.230 nan 0.000 0.432 254 S N -0.405 114.946 115.700 -0.582 0.000 2.370 254 S HA -0.221 4.249 4.470 0.000 0.000 0.226 254 S C 2.079 176.651 174.600 -0.047 0.000 1.033 254 S CA 1.357 59.411 58.200 -0.244 0.000 1.011 254 S CB -0.115 63.002 63.200 -0.138 0.000 0.852 254 S HN 0.437 nan 8.310 nan 0.000 0.457 255 A N 0.857 123.635 122.820 -0.070 0.000 1.873 255 A HA -0.081 4.239 4.320 0.000 0.000 0.215 255 A C 2.234 179.808 177.584 -0.016 0.000 1.186 255 A CA 1.633 53.653 52.037 -0.027 0.000 0.616 255 A CB -1.112 17.871 19.000 -0.028 0.000 0.823 255 A HN 0.721 nan 8.150 nan 0.000 0.442 256 Q N -0.376 119.406 119.800 -0.029 0.000 2.045 256 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 256 Q C 2.036 178.039 176.000 0.005 0.000 0.991 256 Q CA 2.710 58.505 55.803 -0.014 0.000 0.851 256 Q CB -0.262 28.462 28.738 -0.024 0.000 0.911 256 Q HN 0.764 nan 8.270 nan 0.000 0.418 257 T N -4.406 110.169 114.554 0.035 0.000 3.065 257 T HA 0.241 4.591 4.350 0.000 0.000 0.252 257 T C 1.241 175.969 174.700 0.048 0.000 1.099 257 T CA 0.600 62.733 62.100 0.055 0.000 1.063 257 T CB 0.350 69.299 68.868 0.134 0.000 0.948 257 T HN 0.552 nan 8.240 nan 0.000 0.506 258 G N 1.604 110.434 108.800 0.050 0.000 2.168 258 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 258 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 258 G C 0.005 174.937 174.900 0.053 0.000 0.997 258 G CA 0.299 45.420 45.100 0.036 0.000 0.708 258 G HN 0.679 nan 8.290 nan 0.000 0.520 259 I N 1.420 122.063 120.570 0.122 0.000 2.312 259 I HA 0.536 4.706 4.170 0.000 0.000 0.290 259 I C 0.996 177.223 176.117 0.183 0.000 1.008 259 I CA -0.474 60.889 61.300 0.105 0.000 1.226 259 I CB 1.457 39.479 38.000 0.037 0.000 1.371 259 I HN 0.271 nan 8.210 nan 0.000 0.468 260 A N 5.829 128.705 122.820 0.093 0.000 2.477 260 A HA 0.206 4.527 4.320 0.000 0.000 0.246 260 A C 1.383 179.041 177.584 0.123 0.000 1.078 260 A CA -0.328 51.765 52.037 0.094 0.000 0.770 260 A CB 0.504 19.531 19.000 0.045 0.000 1.011 260 A HN 0.664 nan 8.150 nan 0.000 0.494 261 V N 3.275 123.281 119.914 0.153 0.000 2.250 261 V HA -0.337 3.783 4.120 0.000 0.000 0.253 261 V C 2.463 178.561 176.094 0.006 0.000 1.065 261 V CA 2.618 65.002 62.300 0.141 0.000 1.039 261 V CB -1.059 30.819 31.823 0.091 0.000 0.647 261 V HN 0.851 nan 8.190 nan 0.000 0.446 262 L N -0.333 120.888 121.223 -0.004 0.000 2.187 262 L HA -0.219 4.121 4.340 0.000 0.000 0.213 262 L C 2.196 179.044 176.870 -0.037 0.000 1.100 262 L CA 1.485 56.304 54.840 -0.036 0.000 0.765 262 L CB -0.713 41.352 42.059 0.011 0.000 0.904 262 L HN 0.403 nan 8.230 nan 0.000 0.437 263 D N -0.522 119.867 120.400 -0.018 0.000 2.103 263 D HA -0.184 4.457 4.640 0.000 0.000 0.199 263 D C 2.033 178.292 176.300 -0.069 0.000 0.978 263 D CA 1.007 54.994 54.000 -0.020 0.000 0.829 263 D CB -0.057 40.732 40.800 -0.018 0.000 0.981 263 D HN 0.097 nan 8.370 nan 0.000 0.464 264 M N 0.043 119.569 119.600 -0.123 0.000 2.213 264 M HA -0.099 4.381 4.480 0.000 0.000 0.263 264 M C 1.731 177.901 176.300 -0.216 0.000 1.062 264 M CA 1.164 56.332 55.300 -0.220 0.000 1.105 264 M CB -0.296 32.055 32.600 -0.415 0.000 1.385 264 M HN 0.059 nan 8.290 nan 0.000 0.417 265 C N -0.379 118.758 119.300 -0.273 0.000 2.446 265 C HA -0.015 4.445 4.460 0.000 0.000 0.277 265 C C 2.861 177.751 174.990 -0.168 0.000 1.275 265 C CA 0.847 59.555 59.018 -0.517 0.000 1.727 265 C CB -1.716 25.519 27.740 -0.842 0.000 2.010 265 C HN 0.705 nan 8.230 nan 0.000 0.486 266 A N 0.598 123.382 122.820 -0.060 0.000 1.940 266 A HA -0.011 4.309 4.320 0.000 0.000 0.219 266 A C 2.342 179.948 177.584 0.035 0.000 1.176 266 A CA 2.193 54.256 52.037 0.043 0.000 0.631 266 A CB -0.828 18.215 19.000 0.072 0.000 0.814 266 A HN 0.590 nan 8.150 nan 0.000 0.446 267 A N -0.733 122.082 122.820 -0.009 0.000 1.930 267 A HA 0.035 4.355 4.320 0.000 0.000 0.217 267 A C 2.173 179.733 177.584 -0.040 0.000 1.175 267 A CA 1.358 53.396 52.037 0.002 0.000 0.627 267 A CB -0.466 18.549 19.000 0.024 0.000 0.815 267 A HN 0.514 nan 8.150 nan 0.000 0.443 268 L N -0.697 120.483 121.223 -0.071 0.000 2.156 268 L HA -0.117 4.223 4.340 0.000 0.000 0.208 268 L C 2.519 179.393 176.870 0.006 0.000 1.095 268 L CA 1.803 56.605 54.840 -0.064 0.000 0.770 268 L CB -0.328 41.718 42.059 -0.021 0.000 0.914 268 L HN 0.534 nan 8.230 nan 0.000 0.439 269 K N 0.323 120.793 120.400 0.117 0.000 2.032 269 K HA -0.237 4.084 4.320 0.000 0.000 0.209 269 K C 1.673 178.258 176.600 -0.025 0.000 1.048 269 K CA 1.932 58.277 56.287 0.097 0.000 0.927 269 K CB -0.049 32.552 32.500 0.168 0.000 0.712 269 K HN 0.410 nan 8.250 nan 0.000 0.441 270 E N 0.319 120.519 120.200 -0.001 0.000 2.358 270 E HA -0.089 4.262 4.350 0.000 0.000 0.195 270 E C 1.927 178.519 176.600 -0.013 0.000 1.010 270 E CA 0.329 56.730 56.400 0.001 0.000 0.856 270 E CB 0.117 29.845 29.700 0.045 0.000 0.795 270 E HN 0.340 nan 8.360 nan 0.000 0.504 271 L N 0.381 121.573 121.223 -0.052 0.000 2.240 271 L HA -0.079 4.261 4.340 0.000 0.000 0.211 271 L C 2.051 178.832 176.870 -0.148 0.000 1.106 271 L CA 0.545 55.353 54.840 -0.052 0.000 0.793 271 L CB 0.071 42.056 42.059 -0.123 0.000 0.927 271 L HN 0.166 nan 8.230 nan 0.000 0.446 272 L N -1.473 119.566 121.223 -0.307 0.000 2.168 272 L HA -0.083 4.257 4.340 0.000 0.000 0.203 272 L C 2.317 178.800 176.870 -0.645 0.000 1.078 272 L CA 0.771 55.205 54.840 -0.677 0.000 0.780 272 L CB -0.266 41.152 42.059 -1.068 0.000 0.939 272 L HN 0.211 nan 8.230 nan 0.000 0.451 273 Q N 0.052 119.657 119.800 -0.324 0.000 2.378 273 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 273 Q C 0.703 176.690 176.000 -0.023 0.000 0.954 273 Q CA 0.754 56.507 55.803 -0.083 0.000 0.901 273 Q CB 0.187 28.926 28.738 0.002 0.000 0.981 273 Q HN 0.489 nan 8.270 nan 0.000 0.483 274 N N -0.616 118.067 118.700 -0.029 0.000 2.159 274 N HA 0.151 4.891 4.740 0.000 0.000 0.217 274 N C 0.309 175.839 175.510 0.033 0.000 1.223 274 N CA 0.749 53.811 53.050 0.020 0.000 0.896 274 N CB 1.331 39.847 38.487 0.048 0.000 1.064 274 N HN 0.175 nan 8.380 nan 0.000 0.518 275 G N 1.666 110.468 108.800 0.005 0.000 2.907 275 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 275 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 275 G C 0.435 175.410 174.900 0.125 0.000 1.448 275 G CA 0.025 45.148 45.100 0.039 0.000 0.911 275 G HN 0.231 nan 8.290 nan 0.000 0.553 276 M N 0.651 120.343 119.600 0.152 0.000 2.505 276 M HA 0.150 4.630 4.480 0.000 0.000 0.230 276 M C 0.958 177.262 176.300 0.007 0.000 1.153 276 M CA 0.268 55.708 55.300 0.233 0.000 0.997 276 M CB -0.560 32.225 32.600 0.309 0.000 1.606 276 M HN 0.615 nan 8.290 nan 0.000 0.481 277 N N 2.232 120.929 118.700 -0.004 0.000 2.684 277 N HA -0.223 4.518 4.740 0.000 0.000 0.284 277 N C 1.009 176.458 175.510 -0.101 0.000 1.067 277 N CA 0.067 53.083 53.050 -0.058 0.000 0.791 277 N CB -0.867 37.569 38.487 -0.086 0.000 0.934 277 N HN 0.780 nan 8.380 nan 0.000 0.566 278 G N -0.203 108.565 108.800 -0.053 0.000 2.238 278 G HA2 -0.407 3.554 3.960 0.000 0.000 0.270 278 G HA3 -0.407 3.554 3.960 0.000 0.000 0.270 278 G C 0.438 175.283 174.900 -0.091 0.000 0.977 278 G CA 0.664 45.729 45.100 -0.059 0.000 0.639 278 G HN 0.532 nan 8.290 nan 0.000 0.544 279 R N 0.948 121.345 120.500 -0.173 0.000 2.641 279 R HA 0.484 4.824 4.340 0.000 0.000 0.269 279 R C 0.556 176.880 176.300 0.040 0.000 1.074 279 R CA 0.819 56.754 56.100 -0.275 0.000 1.133 279 R CB 0.672 30.430 30.300 -0.902 0.000 1.029 279 R HN 0.530 nan 8.270 nan 0.000 0.488 280 T N -0.987 113.652 114.554 0.143 0.000 2.841 280 T HA 0.560 4.911 4.350 0.000 0.000 0.283 280 T C 0.191 175.152 174.700 0.434 0.000 1.000 280 T CA -0.765 61.499 62.100 0.273 0.000 0.977 280 T CB 0.986 69.956 68.868 0.169 0.000 0.979 280 T HN 0.370 nan 8.240 nan 0.000 0.446 281 I N 4.047 124.843 120.570 0.375 0.000 2.330 281 I HA 0.320 4.490 4.170 0.000 0.000 0.289 281 I C 0.655 176.766 176.117 -0.010 0.000 1.001 281 I CA -0.881 60.501 61.300 0.136 0.000 1.193 281 I CB 1.128 39.008 38.000 -0.200 0.000 1.345 281 I HN 0.810 nan 8.210 nan 0.000 0.461 282 L N 6.481 127.649 121.223 -0.092 0.000 4.001 282 L HA -0.359 3.981 4.340 0.000 0.000 0.413 282 L C 1.176 178.133 176.870 0.144 0.000 1.185 282 L CA 0.711 55.504 54.840 -0.078 0.000 0.963 282 L CB -1.486 40.373 42.059 -0.333 0.000 1.976 282 L HN 1.137 nan 8.230 nan 0.000 0.939 283 G N -1.562 107.334 108.800 0.159 0.000 2.729 283 G HA2 -0.362 3.598 3.960 0.000 0.000 0.216 283 G HA3 -0.362 3.598 3.960 0.000 0.000 0.216 283 G C 0.291 175.313 174.900 0.203 0.000 1.252 283 G CA 0.498 45.698 45.100 0.167 0.000 0.751 283 G HN 0.742 nan 8.290 nan 0.000 0.527 284 S N 1.042 116.918 115.700 0.294 0.000 2.569 284 S HA 0.415 4.885 4.470 0.000 0.000 0.274 284 S C 1.825 176.579 174.600 0.257 0.000 1.353 284 S CA 1.640 60.003 58.200 0.272 0.000 1.023 284 S CB 0.870 64.262 63.200 0.320 0.000 0.876 284 S HN 1.449 nan 8.310 nan 0.000 0.540 285 T N 1.657 116.314 114.554 0.171 0.000 2.990 285 T HA 0.303 4.653 4.350 0.000 0.000 0.250 285 T C 0.518 175.299 174.700 0.135 0.000 1.041 285 T CA -0.176 62.013 62.100 0.149 0.000 1.010 285 T CB -0.179 68.744 68.868 0.091 0.000 1.003 285 T HN 0.486 nan 8.240 nan 0.000 0.499 286 I N 0.947 121.571 120.570 0.090 0.000 2.822 286 I HA 0.468 4.638 4.170 0.000 0.000 0.312 286 I C -1.013 175.079 176.117 -0.042 0.000 1.011 286 I CA -1.805 59.512 61.300 0.028 0.000 1.105 286 I CB 1.607 39.591 38.000 -0.026 0.000 1.291 286 I HN 0.071 nan 8.210 nan 0.000 0.474 287 L N 5.804 126.992 121.223 -0.058 0.000 2.312 287 L HA 0.280 4.620 4.340 0.000 0.000 0.287 287 L C -0.073 176.515 176.870 -0.469 0.000 1.091 287 L CA -0.565 54.183 54.840 -0.154 0.000 0.846 287 L CB -0.140 41.987 42.059 0.113 0.000 1.219 287 L HN 0.531 nan 8.230 nan 0.000 0.439 288 E N 3.378 122.848 120.200 -1.217 0.000 2.558 288 E HA -0.075 4.275 4.350 0.000 0.000 0.255 288 E C 0.158 176.483 176.600 -0.458 0.000 0.968 288 E CA 0.356 56.193 56.400 -0.939 0.000 0.939 288 E CB 0.821 29.637 29.700 -1.473 0.000 0.921 288 E HN 0.508 nan 8.360 nan 0.000 0.477 289 D N 1.809 122.045 120.400 -0.274 0.000 2.623 289 D HA 0.018 4.658 4.640 0.000 0.000 0.252 289 D C -0.043 176.156 176.300 -0.168 0.000 1.294 289 D CA -0.125 53.775 54.000 -0.167 0.000 0.824 289 D CB 0.143 40.812 40.800 -0.219 0.000 1.070 289 D HN 0.287 nan 8.370 nan 0.000 0.487 290 E N 0.356 120.413 120.200 -0.239 0.000 2.989 290 E HA 0.186 4.536 4.350 0.000 0.000 0.207 290 E C -0.895 175.352 176.600 -0.589 0.000 0.989 290 E CA -0.359 55.800 56.400 -0.403 0.000 1.186 290 E CB 0.351 29.736 29.700 -0.524 0.000 1.141 290 E HN 0.167 nan 8.360 nan 0.000 0.454 291 F N 1.134 121.072 119.950 -0.019 0.000 2.810 291 F HA 0.101 4.628 4.527 0.000 0.000 0.373 291 F C 0.771 176.628 175.800 0.096 0.000 1.174 291 F CA -0.956 57.090 58.000 0.075 0.000 1.141 291 F CB 1.205 40.349 39.000 0.241 0.000 1.420 291 F HN -0.168 nan 8.300 nan 0.000 0.518 292 T N -0.242 114.435 114.554 0.205 0.000 2.855 292 T HA 0.106 4.456 4.350 0.000 0.000 0.314 292 T C -1.812 173.018 174.700 0.217 0.000 1.077 292 T CA -1.231 60.987 62.100 0.196 0.000 1.095 292 T CB 1.011 70.002 68.868 0.204 0.000 0.987 292 T HN 0.172 nan 8.240 nan 0.000 0.546 293 P HA -0.155 nan 4.420 nan 0.000 0.217 293 P C 1.263 178.658 177.300 0.158 0.000 1.158 293 P CA 1.019 64.202 63.100 0.139 0.000 0.887 293 P CB -0.184 31.582 31.700 0.110 0.000 0.792 294 F N 0.944 120.947 119.950 0.089 0.000 2.095 294 F HA -0.219 4.309 4.527 0.000 0.000 0.298 294 F C 1.698 177.570 175.800 0.120 0.000 1.104 294 F CA 1.736 59.791 58.000 0.091 0.000 1.232 294 F CB -0.943 38.111 39.000 0.090 0.000 0.987 294 F HN -0.130 nan 8.300 nan 0.000 0.475 295 D N 0.451 120.764 120.400 -0.146 0.000 2.092 295 D HA -0.183 4.458 4.640 0.000 0.000 0.193 295 D C 2.590 178.863 176.300 -0.044 0.000 0.994 295 D CA 1.935 55.823 54.000 -0.186 0.000 0.828 295 D CB -0.812 40.060 40.800 0.120 0.000 0.963 295 D HN 0.291 nan 8.370 nan 0.000 0.450 296 V N 1.382 121.364 119.914 0.112 0.000 2.317 296 V HA -0.270 3.850 4.120 0.000 0.000 0.251 296 V C 2.730 178.840 176.094 0.027 0.000 1.065 296 V CA 1.297 63.670 62.300 0.121 0.000 1.049 296 V CB -0.591 31.270 31.823 0.064 0.000 0.651 296 V HN 0.052 nan 8.190 nan 0.000 0.450 297 V N -0.677 119.201 119.914 -0.060 0.000 2.237 297 V HA -0.300 3.821 4.120 0.000 0.000 0.245 297 V C 2.491 178.526 176.094 -0.099 0.000 1.046 297 V CA 2.340 64.596 62.300 -0.072 0.000 1.007 297 V CB -0.786 30.997 31.823 -0.065 0.000 0.638 297 V HN 0.434 nan 8.190 nan 0.000 0.445 298 R N -0.234 120.115 120.500 -0.251 0.000 2.168 298 R HA -0.310 4.030 4.340 0.000 0.000 0.242 298 R C 2.488 178.738 176.300 -0.083 0.000 1.123 298 R CA 2.711 58.685 56.100 -0.211 0.000 0.928 298 R CB -0.488 29.599 30.300 -0.355 0.000 0.873 298 R HN 0.645 nan 8.270 nan 0.000 0.434 299 Q N -0.850 118.923 119.800 -0.046 0.000 2.079 299 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 299 Q C 2.439 178.489 176.000 0.084 0.000 0.974 299 Q CA 1.563 57.371 55.803 0.009 0.000 0.840 299 Q CB -0.070 28.661 28.738 -0.011 0.000 0.898 299 Q HN 0.460 nan 8.270 nan 0.000 0.430 300 C N 0.150 119.516 119.300 0.111 0.000 2.476 300 C HA -0.002 4.459 4.460 0.000 0.000 0.278 300 C C 1.760 176.766 174.990 0.028 0.000 1.274 300 C CA 0.317 59.373 59.018 0.064 0.000 1.713 300 C CB -0.334 27.417 27.740 0.019 0.000 2.039 300 C HN 0.282 nan 8.230 nan 0.000 0.484 301 S N 0.760 116.470 115.700 0.016 0.000 3.266 301 S HA 0.412 4.882 4.470 0.000 0.000 0.209 301 S C 0.706 175.319 174.600 0.022 0.000 1.409 301 S CA -0.106 58.104 58.200 0.017 0.000 1.179 301 S CB -0.467 62.744 63.200 0.018 0.000 1.218 301 S HN 0.752 nan 8.310 nan 0.000 0.514 302 G N 1.447 110.261 108.800 0.022 0.000 2.945 302 G HA2 -0.034 3.926 3.960 0.000 0.000 0.315 302 G HA3 -0.034 3.926 3.960 0.000 0.000 0.315 302 G C -0.153 174.772 174.900 0.042 0.000 0.237 302 G CA 0.072 45.187 45.100 0.025 0.000 1.217 302 G HN 0.462 nan 8.290 nan 0.000 0.242 303 V N 0.000 119.941 119.914 0.046 0.000 2.409 303 V HA 0.000 4.120 4.120 0.000 0.000 0.244 303 V CA 0.000 62.352 62.300 0.087 0.000 1.235 303 V CB 0.000 31.883 31.823 0.100 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556