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 2ejw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEALKIALLG GGTVGSAFYN LVLERAEELS AFGVVPRFLG VLVRDPRKPR DATA SEQUENCE AIPQELLRAE PFDLLEADLV VEAMGGVEAP LRLVLPALEA GIPLITANKA DATA SEQUENCE LLAEAWESLR PFAEEGLIYH EASVMAGTPA LSFLETLRGS ELLELHGILN DATA SEQUENCE GTTLYILQEM EKGRTYAEAL LEAQRLGYAE ADPTLDVEGI DAAHKLTLLA DATA SEQUENCE RLLVDPGFPF AEVEAQGIAR LTPEVLQKAE ARGERVRLVA SLFGEGGRWR DATA SEQUENCE AAVAPRRLPQ DHPLARARGN ALWVRARPLG EAFVTGPGAG GGATASGLFA DATA SEQUENCE DLLRFLSGAP GHLPAPRARP PLEEGSPWPG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N 3.187 123.405 120.200 0.030 0.000 2.212 2 E HA 0.889 5.239 4.350 0.000 0.000 0.270 2 E C -0.723 175.895 176.600 0.030 0.000 0.956 2 E CA -1.117 55.299 56.400 0.028 0.000 0.825 2 E CB 1.850 31.567 29.700 0.028 0.000 1.167 2 E HN 0.742 nan 8.360 nan 0.000 0.400 3 A N 2.450 125.285 122.820 0.025 0.000 2.425 3 A HA 0.324 4.644 4.320 0.000 0.000 0.249 3 A C -0.584 177.010 177.584 0.016 0.000 1.084 3 A CA -0.590 51.459 52.037 0.020 0.000 0.781 3 A CB 0.318 19.328 19.000 0.016 0.000 1.019 3 A HN 0.539 nan 8.150 nan 0.000 0.490 4 L N 2.409 123.633 121.223 0.002 0.000 2.283 4 L HA 0.369 4.709 4.340 0.000 0.000 0.281 4 L C -0.206 176.625 176.870 -0.064 0.000 1.033 4 L CA -0.076 54.758 54.840 -0.011 0.000 0.848 4 L CB 0.525 42.579 42.059 -0.009 0.000 1.226 4 L HN 0.623 nan 8.230 nan 0.000 0.429 5 K N 6.453 126.822 120.400 -0.052 0.000 2.312 5 K HA 0.459 4.779 4.320 0.000 0.000 0.287 5 K C -0.874 175.658 176.600 -0.113 0.000 1.062 5 K CA 0.021 56.267 56.287 -0.067 0.000 0.934 5 K CB 0.935 33.425 32.500 -0.018 0.000 1.027 5 K HN 0.553 nan 8.250 nan 0.000 0.478 6 I N 2.272 122.726 120.570 -0.194 0.000 2.406 6 I HA 0.294 4.464 4.170 0.000 0.000 0.290 6 I C -0.328 175.778 176.117 -0.019 0.000 0.999 6 I CA -0.865 60.307 61.300 -0.213 0.000 1.124 6 I CB 1.969 39.642 38.000 -0.545 0.000 1.289 6 I HN 0.572 nan 8.210 nan 0.000 0.441 7 A N 6.967 129.843 122.820 0.093 0.000 2.249 7 A HA 0.671 4.991 4.320 0.000 0.000 0.314 7 A C -0.949 176.798 177.584 0.272 0.000 1.290 7 A CA -0.417 51.788 52.037 0.280 0.000 0.893 7 A CB 0.778 19.915 19.000 0.229 0.000 1.165 7 A HN 0.588 nan 8.150 nan 0.000 0.530 8 L N 3.937 125.410 121.223 0.418 0.000 2.272 8 L HA 0.567 4.907 4.340 0.000 0.000 0.289 8 L C -0.899 176.124 176.870 0.255 0.000 1.032 8 L CA -0.249 54.800 54.840 0.348 0.000 0.810 8 L CB 0.933 43.296 42.059 0.506 0.000 1.205 8 L HN 0.592 nan 8.230 nan 0.000 0.422 9 L N 6.267 127.563 121.223 0.122 0.000 2.277 9 L HA 0.776 5.116 4.340 0.000 0.000 0.284 9 L C 0.220 177.120 176.870 0.050 0.000 1.028 9 L CA -0.534 54.346 54.840 0.067 0.000 0.835 9 L CB 0.906 42.954 42.059 -0.020 0.000 1.215 9 L HN 0.878 nan 8.230 nan 0.000 0.425 10 G N 1.582 110.421 108.800 0.065 0.000 3.400 10 G HA2 0.074 4.034 3.960 0.000 0.000 0.679 10 G HA3 0.074 4.034 3.960 0.000 0.000 0.679 10 G C -0.023 174.908 174.900 0.051 0.000 1.239 10 G CA -0.419 44.706 45.100 0.043 0.000 1.049 10 G HN 0.786 nan 8.290 nan 0.000 0.539 11 G N 0.470 109.286 108.800 0.028 0.000 3.774 11 G HA2 0.647 4.607 3.960 0.000 0.000 0.287 11 G HA3 0.647 4.607 3.960 0.000 0.000 0.287 11 G C 0.966 175.869 174.900 0.004 0.000 1.030 11 G CA 0.998 46.101 45.100 0.006 0.000 0.824 11 G HN 1.282 nan 8.290 nan 0.000 0.518 12 G N 0.111 108.921 108.800 0.017 0.000 2.485 12 G HA2 0.289 4.249 3.960 0.000 0.000 0.260 12 G HA3 0.289 4.249 3.960 0.000 0.000 0.260 12 G C 1.245 176.159 174.900 0.023 0.000 1.459 12 G CA 0.708 45.816 45.100 0.014 0.000 1.060 12 G HN 0.056 nan 8.290 nan 0.000 0.546 13 T N -0.470 114.095 114.554 0.019 0.000 2.720 13 T HA -0.155 4.195 4.350 0.000 0.000 0.268 13 T C 2.495 177.224 174.700 0.049 0.000 1.037 13 T CA 1.523 63.637 62.100 0.023 0.000 1.144 13 T CB -0.253 68.621 68.868 0.010 0.000 0.864 13 T HN 0.115 nan 8.240 nan 0.000 0.444 14 V N 1.122 121.071 119.914 0.058 0.000 2.323 14 V HA -0.012 4.108 4.120 0.000 0.000 0.244 14 V C 2.888 179.066 176.094 0.140 0.000 1.041 14 V CA 1.845 64.198 62.300 0.089 0.000 1.025 14 V CB -1.349 30.513 31.823 0.066 0.000 0.656 14 V HN 0.574 nan 8.190 nan 0.000 0.451 15 G N -0.848 108.022 108.800 0.116 0.000 2.446 15 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 15 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 15 G C 1.955 176.970 174.900 0.192 0.000 1.168 15 G CA 1.394 46.593 45.100 0.166 0.000 0.771 15 G HN 0.485 nan 8.290 nan 0.000 0.551 16 S N 0.759 116.523 115.700 0.107 0.000 2.368 16 S HA 0.029 4.499 4.470 0.000 0.000 0.225 16 S C 2.728 177.402 174.600 0.123 0.000 1.030 16 S CA 1.679 59.933 58.200 0.090 0.000 0.999 16 S CB -0.490 62.732 63.200 0.037 0.000 0.844 16 S HN 0.576 nan 8.310 nan 0.000 0.459 17 A N 0.547 123.435 122.820 0.113 0.000 1.902 17 A HA 0.003 4.323 4.320 0.000 0.000 0.217 17 A C 1.988 179.640 177.584 0.114 0.000 1.181 17 A CA 1.624 53.714 52.037 0.090 0.000 0.623 17 A CB -1.076 17.978 19.000 0.090 0.000 0.818 17 A HN 0.678 nan 8.150 nan 0.000 0.443 18 F N -0.730 119.262 119.950 0.071 0.000 2.102 18 F HA -0.179 4.348 4.527 0.000 0.000 0.298 18 F C 2.143 178.014 175.800 0.118 0.000 1.105 18 F CA 1.825 59.892 58.000 0.111 0.000 1.239 18 F CB -0.736 38.366 39.000 0.171 0.000 0.991 18 F HN 0.387 nan 8.300 nan 0.000 0.474 19 Y N 1.593 121.845 120.300 -0.081 0.000 2.114 19 Y HA -0.314 4.237 4.550 0.000 0.000 0.282 19 Y C 2.346 178.044 175.900 -0.336 0.000 1.165 19 Y CA 2.438 60.308 58.100 -0.383 0.000 1.148 19 Y CB -1.016 37.172 38.460 -0.453 0.000 0.972 19 Y HN 0.108 nan 8.280 nan 0.000 0.504 20 N N 0.210 118.716 118.700 -0.323 0.000 2.270 20 N HA -0.140 4.600 4.740 0.000 0.000 0.181 20 N C 1.826 177.122 175.510 -0.357 0.000 1.016 20 N CA 1.265 54.096 53.050 -0.365 0.000 0.870 20 N CB -0.341 38.066 38.487 -0.133 0.000 0.979 20 N HN 0.411 nan 8.380 nan 0.000 0.431 21 L N 1.171 122.186 121.223 -0.347 0.000 2.056 21 L HA -0.036 4.304 4.340 0.000 0.000 0.207 21 L C 2.077 178.579 176.870 -0.612 0.000 1.078 21 L CA 1.161 55.741 54.840 -0.434 0.000 0.749 21 L CB -0.565 41.254 42.059 -0.401 0.000 0.901 21 L HN -0.159 nan 8.230 nan 0.000 0.433 22 V N -0.582 118.971 119.914 -0.601 0.000 2.343 22 V HA -0.286 3.834 4.120 0.000 0.000 0.247 22 V C 2.536 178.485 176.094 -0.241 0.000 1.051 22 V CA 1.739 63.806 62.300 -0.388 0.000 1.036 22 V CB -0.585 31.117 31.823 -0.201 0.000 0.654 22 V HN 0.361 nan 8.190 nan 0.000 0.451 23 L N -0.096 120.936 121.223 -0.318 0.000 2.056 23 L HA -0.124 4.216 4.340 0.000 0.000 0.207 23 L C 2.511 179.264 176.870 -0.196 0.000 1.078 23 L CA 1.948 56.638 54.840 -0.250 0.000 0.749 23 L CB -0.817 41.007 42.059 -0.391 0.000 0.901 23 L HN 0.382 nan 8.230 nan 0.000 0.433 24 E N 0.380 120.436 120.200 -0.239 0.000 2.110 24 E HA -0.181 4.169 4.350 0.000 0.000 0.193 24 E C 1.512 178.021 176.600 -0.152 0.000 0.988 24 E CA 1.361 57.652 56.400 -0.182 0.000 0.804 24 E CB 0.032 29.615 29.700 -0.195 0.000 0.745 24 E HN 0.354 nan 8.360 nan 0.000 0.458 25 R N -0.443 119.934 120.500 -0.205 0.000 2.609 25 R HA 0.398 4.738 4.340 0.000 0.000 0.326 25 R C 1.337 177.653 176.300 0.026 0.000 1.090 25 R CA 0.398 56.430 56.100 -0.114 0.000 1.072 25 R CB 0.570 30.719 30.300 -0.251 0.000 1.330 25 R HN 0.099 nan 8.270 nan 0.000 0.572 26 A N 1.279 124.101 122.820 0.003 0.000 2.024 26 A HA -0.235 4.085 4.320 0.000 0.000 0.220 26 A C 2.066 179.697 177.584 0.079 0.000 1.164 26 A CA 1.593 53.662 52.037 0.053 0.000 0.643 26 A CB -0.129 18.881 19.000 0.017 0.000 0.806 26 A HN 0.256 nan 8.150 nan 0.000 0.451 27 E N 0.408 120.642 120.200 0.057 0.000 2.077 27 E HA -0.216 4.135 4.350 0.000 0.000 0.193 27 E C 1.834 178.491 176.600 0.095 0.000 0.989 27 E CA 1.788 58.223 56.400 0.058 0.000 0.800 27 E CB -0.278 29.443 29.700 0.034 0.000 0.746 27 E HN 0.603 nan 8.360 nan 0.000 0.452 28 E N -0.152 120.133 120.200 0.143 0.000 2.110 28 E HA -0.090 4.260 4.350 0.000 0.000 0.193 28 E C 1.962 178.726 176.600 0.274 0.000 0.988 28 E CA 1.102 57.623 56.400 0.201 0.000 0.804 28 E CB -0.235 29.633 29.700 0.280 0.000 0.745 28 E HN 0.385 nan 8.360 nan 0.000 0.458 29 L N -0.326 121.054 121.223 0.261 0.000 2.201 29 L HA -0.090 4.250 4.340 0.000 0.000 0.212 29 L C 2.745 179.755 176.870 0.234 0.000 1.105 29 L CA 1.053 56.055 54.840 0.271 0.000 0.775 29 L CB -0.899 41.262 42.059 0.171 0.000 0.913 29 L HN 0.229 nan 8.230 nan 0.000 0.440 30 S N 0.883 116.668 115.700 0.142 0.000 2.400 30 S HA -0.136 4.334 4.470 0.000 0.000 0.232 30 S C 2.225 176.859 174.600 0.056 0.000 1.025 30 S CA 1.498 59.749 58.200 0.085 0.000 0.993 30 S CB -0.394 62.836 63.200 0.050 0.000 0.808 30 S HN 0.372 nan 8.310 nan 0.000 0.478 31 A N -0.295 122.545 122.820 0.033 0.000 2.076 31 A HA 0.201 4.521 4.320 0.000 0.000 0.220 31 A C 1.464 178.875 177.584 -0.289 0.000 1.160 31 A CA 1.096 53.048 52.037 -0.141 0.000 0.653 31 A CB -0.561 18.305 19.000 -0.223 0.000 0.801 31 A HN 0.543 nan 8.150 nan 0.000 0.455 32 F N -1.173 118.770 119.950 -0.012 0.000 2.664 32 F HA 0.386 4.913 4.527 0.000 0.000 0.303 32 F C 1.677 177.464 175.800 -0.022 0.000 1.092 32 F CA 0.417 58.400 58.000 -0.028 0.000 1.305 32 F CB 0.249 39.223 39.000 -0.043 0.000 1.054 32 F HN 0.301 nan 8.300 nan 0.000 0.565 33 G N 1.248 110.116 108.800 0.113 0.000 2.147 33 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 33 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 33 G C -0.116 174.830 174.900 0.076 0.000 1.005 33 G CA 0.220 45.363 45.100 0.070 0.000 0.713 33 G HN 0.571 nan 8.290 nan 0.000 0.515 34 V N -3.444 116.530 119.914 0.099 0.000 3.040 34 V HA 0.923 5.043 4.120 0.000 0.000 0.312 34 V C -0.090 176.044 176.094 0.066 0.000 1.115 34 V CA -0.806 61.538 62.300 0.073 0.000 0.998 34 V CB 2.309 34.174 31.823 0.069 0.000 1.042 34 V HN 1.309 nan 8.190 nan 0.000 0.433 35 V N 3.887 123.829 119.914 0.046 0.000 2.487 35 V HA 0.697 4.817 4.120 0.000 0.000 0.298 35 V C -2.490 173.619 176.094 0.025 0.000 1.028 35 V CA -2.098 60.227 62.300 0.041 0.000 0.860 35 V CB 2.276 34.120 31.823 0.035 0.000 0.991 35 V HN 1.056 nan 8.190 nan 0.000 0.427 36 P HA 0.294 nan 4.420 nan 0.000 0.271 36 P C -1.116 176.185 177.300 0.003 0.000 1.216 36 P CA -0.305 62.783 63.100 -0.021 0.000 0.771 36 P CB 0.732 32.431 31.700 -0.002 0.000 0.864 37 R N 3.177 123.642 120.500 -0.059 0.000 2.510 37 R HA 0.409 4.749 4.340 0.000 0.000 0.294 37 R C -1.038 175.245 176.300 -0.028 0.000 1.056 37 R CA -0.653 55.467 56.100 0.034 0.000 0.918 37 R CB 0.773 31.094 30.300 0.034 0.000 1.187 37 R HN 0.244 nan 8.270 nan 0.000 0.437 38 F N 4.751 124.762 119.950 0.101 0.000 2.438 38 F HA 0.213 4.740 4.527 0.000 0.000 0.356 38 F C 1.400 177.227 175.800 0.045 0.000 1.099 38 F CA -0.331 57.737 58.000 0.113 0.000 1.185 38 F CB 1.117 40.226 39.000 0.183 0.000 1.115 38 F HN 0.457 nan 8.300 nan 0.000 0.526 39 L N 2.560 123.873 121.223 0.150 0.000 2.341 39 L HA 0.270 4.610 4.340 0.000 0.000 0.214 39 L C 1.073 177.874 176.870 -0.116 0.000 1.115 39 L CA 0.496 55.366 54.840 0.049 0.000 0.820 39 L CB -0.524 41.591 42.059 0.094 0.000 0.944 39 L HN 0.812 nan 8.230 nan 0.000 0.452 40 G N -1.107 107.635 108.800 -0.097 0.000 2.325 40 G HA2 0.365 4.325 3.960 0.000 0.000 0.297 40 G HA3 0.365 4.325 3.960 0.000 0.000 0.297 40 G C -1.933 172.897 174.900 -0.117 0.000 1.448 40 G CA -0.620 44.233 45.100 -0.411 0.000 0.838 40 G HN -0.328 nan 8.290 nan 0.000 0.579 41 V N 0.948 120.785 119.914 -0.127 0.000 2.447 41 V HA 0.481 4.601 4.120 0.000 0.000 0.292 41 V C -0.204 175.971 176.094 0.135 0.000 1.021 41 V CA -0.692 61.655 62.300 0.078 0.000 0.850 41 V CB 1.346 33.131 31.823 -0.064 0.000 1.005 41 V HN 0.886 nan 8.190 nan 0.000 0.426 42 L N 7.672 129.092 121.223 0.328 0.000 2.410 42 L HA 0.565 4.905 4.340 0.000 0.000 0.273 42 L C -0.048 176.887 176.870 0.108 0.000 1.144 42 L CA 0.503 55.499 54.840 0.260 0.000 0.863 42 L CB 1.141 43.334 42.059 0.223 0.000 1.140 42 L HN 0.607 nan 8.230 nan 0.000 0.463 43 V N 3.147 123.100 119.914 0.065 0.000 2.604 43 V HA 0.600 4.720 4.120 0.000 0.000 0.305 43 V C 0.976 177.082 176.094 0.021 0.000 1.043 43 V CA -0.737 61.579 62.300 0.026 0.000 0.888 43 V CB 1.609 33.431 31.823 -0.002 0.000 0.995 43 V HN 0.819 nan 8.190 nan 0.000 0.429 44 R N 1.306 121.813 120.500 0.013 0.000 2.062 44 R HA 0.059 4.399 4.340 0.000 0.000 0.229 44 R C 0.053 176.355 176.300 0.004 0.000 1.128 44 R CA 1.521 57.626 56.100 0.009 0.000 0.960 44 R CB 0.046 30.349 30.300 0.006 0.000 0.855 44 R HN 0.980 nan 8.270 nan 0.000 0.432 45 D N 0.542 120.942 120.400 -0.001 0.000 2.477 45 D HA 0.146 4.786 4.640 0.000 0.000 0.239 45 D C -2.291 174.003 176.300 -0.010 0.000 1.102 45 D CA -1.842 52.156 54.000 -0.005 0.000 0.901 45 D CB 1.518 42.314 40.800 -0.006 0.000 1.026 45 D HN -0.096 nan 8.370 nan 0.000 0.515 46 P HA -0.132 nan 4.420 nan 0.000 0.220 46 P C 1.581 178.869 177.300 -0.020 0.000 1.148 46 P CA 1.438 64.528 63.100 -0.016 0.000 0.803 46 P CB 0.231 31.925 31.700 -0.011 0.000 0.782 47 R N -0.292 120.199 120.500 -0.016 0.000 2.240 47 R HA 0.224 4.564 4.340 0.000 0.000 0.203 47 R C 1.495 177.784 176.300 -0.019 0.000 1.011 47 R CA 1.274 57.363 56.100 -0.017 0.000 1.007 47 R CB -1.708 28.585 30.300 -0.013 0.000 0.911 47 R HN 0.338 nan 8.270 nan 0.000 0.468 48 K N 3.542 123.930 120.400 -0.019 0.000 2.402 48 K HA 0.300 4.620 4.320 0.000 0.000 0.285 48 K C -2.098 174.486 176.600 -0.026 0.000 1.054 48 K CA -1.344 54.931 56.287 -0.020 0.000 1.001 48 K CB -0.417 nan 32.500 nan 0.000 0.946 48 K HN 0.514 nan 8.250 nan 0.000 0.473 49 P HA 0.114 nan 4.420 nan 0.000 0.265 49 P C -0.723 176.558 177.300 -0.033 0.000 1.193 49 P CA 0.136 63.219 63.100 -0.029 0.000 0.765 49 P CB 0.454 32.139 31.700 -0.024 0.000 0.823 50 R N 0.714 121.189 120.500 -0.042 0.000 2.739 50 R HA 0.693 5.033 4.340 0.000 0.000 0.271 50 R C -0.592 175.679 176.300 -0.049 0.000 1.010 50 R CA -1.184 54.889 56.100 -0.045 0.000 0.897 50 R CB 0.873 31.137 30.300 -0.059 0.000 1.236 50 R HN 0.227 nan 8.270 nan 0.000 0.466 51 A N 2.632 125.434 122.820 -0.031 0.000 3.033 51 A HA 0.341 4.662 4.320 0.000 0.000 0.250 51 A C -0.199 177.381 177.584 -0.006 0.000 1.633 51 A CA -0.137 51.897 52.037 -0.006 0.000 1.290 51 A CB -0.829 18.183 19.000 0.019 0.000 1.048 51 A HN 0.539 nan 8.150 nan 0.000 0.648 52 I N 0.021 120.515 120.570 -0.125 0.000 2.607 52 I HA 0.277 4.447 4.170 0.000 0.000 0.290 52 I C -2.655 173.307 176.117 -0.257 0.000 1.129 52 I CA -2.339 58.738 61.300 -0.372 0.000 1.042 52 I CB 2.597 40.248 38.000 -0.583 0.000 1.242 52 I HN 0.048 nan 8.210 nan 0.000 0.421 53 P HA -0.031 nan 4.420 nan 0.000 0.262 53 P C 0.298 177.512 177.300 -0.143 0.000 1.182 53 P CA 0.131 63.158 63.100 -0.122 0.000 0.761 53 P CB 0.643 32.304 31.700 -0.066 0.000 0.795 54 Q N 3.705 123.448 119.800 -0.096 0.000 2.152 54 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 54 Q C 1.678 177.625 176.000 -0.089 0.000 0.985 54 Q CA 1.846 57.596 55.803 -0.087 0.000 0.863 54 Q CB -0.346 28.357 28.738 -0.059 0.000 0.904 54 Q HN 0.493 nan 8.270 nan 0.000 0.422 55 E N -0.345 119.808 120.200 -0.077 0.000 2.333 55 E HA -0.172 4.178 4.350 0.000 0.000 0.198 55 E C 1.580 178.121 176.600 -0.098 0.000 1.007 55 E CA 0.820 57.177 56.400 -0.072 0.000 0.845 55 E CB -0.293 29.378 29.700 -0.048 0.000 0.766 55 E HN 0.463 nan 8.360 nan 0.000 0.507 56 L N 0.505 121.649 121.223 -0.132 0.000 2.477 56 L HA 0.171 4.511 4.340 0.000 0.000 0.220 56 L C 1.124 177.878 176.870 -0.195 0.000 1.106 56 L CA -0.080 54.660 54.840 -0.167 0.000 0.851 56 L CB 0.009 41.940 42.059 -0.213 0.000 0.994 56 L HN -0.004 nan 8.230 nan 0.000 0.462 57 L N 1.412 122.536 121.223 -0.164 0.000 2.416 57 L HA 0.185 4.525 4.340 0.000 0.000 0.272 57 L C -0.037 176.768 176.870 -0.108 0.000 1.161 57 L CA 0.011 54.773 54.840 -0.129 0.000 0.845 57 L CB 0.155 42.151 42.059 -0.104 0.000 1.119 57 L HN 0.106 nan 8.230 nan 0.000 0.464 58 R N 2.479 122.939 120.500 -0.066 0.000 2.476 58 R HA 0.384 4.724 4.340 0.000 0.000 0.305 58 R C 0.280 176.613 176.300 0.055 0.000 0.965 58 R CA -0.462 55.631 56.100 -0.012 0.000 0.867 58 R CB 1.796 32.100 30.300 0.007 0.000 1.176 58 R HN 0.757 nan 8.270 nan 0.000 0.447 59 A N 2.502 125.344 122.820 0.037 0.000 2.072 59 A HA 0.025 4.345 4.320 0.000 0.000 0.216 59 A C 0.314 177.931 177.584 0.055 0.000 1.156 59 A CA 0.884 52.943 52.037 0.036 0.000 0.701 59 A CB 0.209 19.219 19.000 0.016 0.000 0.816 59 A HN 0.661 nan 8.150 nan 0.000 0.458 60 E N -0.196 120.053 120.200 0.080 0.000 2.277 60 E HA 0.421 4.771 4.350 0.000 0.000 0.266 60 E C -2.816 173.866 176.600 0.136 0.000 0.901 60 E CA -2.642 53.806 56.400 0.080 0.000 0.782 60 E CB 0.865 30.599 29.700 0.057 0.000 1.228 60 E HN -0.035 nan 8.360 nan 0.000 0.424 61 P HA -0.062 nan 4.420 nan 0.000 0.262 61 P C -1.145 176.198 177.300 0.072 0.000 1.182 61 P CA 0.553 63.651 63.100 -0.002 0.000 0.761 61 P CB 0.063 31.727 31.700 -0.060 0.000 0.795 62 F N -0.255 119.691 119.950 -0.006 0.000 2.579 62 F HA 0.566 5.093 4.527 0.000 0.000 0.324 62 F C 0.060 175.857 175.800 -0.006 0.000 1.058 62 F CA -1.894 56.104 58.000 -0.003 0.000 0.944 62 F CB 0.599 39.600 39.000 0.002 0.000 1.245 62 F HN 0.074 nan 8.300 nan 0.000 0.477 63 D N 1.481 121.978 120.400 0.162 0.000 2.487 63 D HA 0.088 4.728 4.640 0.000 0.000 0.243 63 D C 0.281 176.627 176.300 0.077 0.000 1.154 63 D CA 0.408 54.447 54.000 0.064 0.000 0.876 63 D CB 0.765 41.616 40.800 0.085 0.000 1.161 63 D HN 0.682 nan 8.370 nan 0.000 0.478 64 L N 3.461 124.653 121.223 -0.052 0.000 2.664 64 L HA 0.121 4.461 4.340 0.000 0.000 0.233 64 L C 1.881 178.742 176.870 -0.016 0.000 1.113 64 L CA -0.230 54.583 54.840 -0.046 0.000 0.896 64 L CB 0.001 41.964 42.059 -0.161 0.000 1.163 64 L HN 0.445 nan 8.230 nan 0.000 0.497 65 L N 0.118 121.334 121.223 -0.012 0.000 2.450 65 L HA -0.105 4.235 4.340 0.000 0.000 0.224 65 L C 1.840 178.714 176.870 0.006 0.000 1.149 65 L CA 0.791 55.624 54.840 -0.010 0.000 0.816 65 L CB -0.245 41.809 42.059 -0.008 0.000 0.932 65 L HN 0.300 nan 8.230 nan 0.000 0.449 66 E N 0.266 120.481 120.200 0.025 0.000 2.474 66 E HA 0.220 4.570 4.350 0.000 0.000 0.195 66 E C 0.639 177.253 176.600 0.022 0.000 1.039 66 E CA -0.025 56.391 56.400 0.027 0.000 0.881 66 E CB 0.449 30.172 29.700 0.039 0.000 0.970 66 E HN 0.296 nan 8.360 nan 0.000 0.486 67 A N 0.905 123.734 122.820 0.015 0.000 2.322 67 A HA 0.177 4.497 4.320 0.000 0.000 0.269 67 A C 0.695 178.258 177.584 -0.036 0.000 1.094 67 A CA -0.313 51.721 52.037 -0.004 0.000 0.807 67 A CB 0.559 19.558 19.000 -0.001 0.000 1.047 67 A HN -0.116 nan 8.150 nan 0.000 0.487 68 D N 0.110 120.475 120.400 -0.058 0.000 2.301 68 D HA 0.182 4.822 4.640 0.000 0.000 0.206 68 D C -0.065 176.112 176.300 -0.204 0.000 0.979 68 D CA 1.157 55.113 54.000 -0.072 0.000 0.874 68 D CB 0.212 40.998 40.800 -0.024 0.000 0.968 68 D HN 0.423 nan 8.370 nan 0.000 0.510 69 L N 0.446 121.540 121.223 -0.215 0.000 2.472 69 L HA 0.365 4.705 4.340 0.000 0.000 0.260 69 L C -1.063 175.707 176.870 -0.168 0.000 0.963 69 L CA -0.789 53.876 54.840 -0.292 0.000 0.829 69 L CB 3.352 45.173 42.059 -0.397 0.000 1.348 69 L HN -0.392 nan 8.230 nan 0.000 0.408 70 V N 3.190 123.009 119.914 -0.158 0.000 2.384 70 V HA 0.447 4.567 4.120 0.000 0.000 0.287 70 V C -0.276 175.751 176.094 -0.112 0.000 1.020 70 V CA -0.598 61.642 62.300 -0.101 0.000 0.850 70 V CB 2.093 33.850 31.823 -0.111 0.000 0.987 70 V HN 0.409 nan 8.190 nan 0.000 0.436 71 V N 4.648 124.513 119.914 -0.081 0.000 2.417 71 V HA 0.548 4.668 4.120 0.000 0.000 0.291 71 V C -0.111 175.918 176.094 -0.108 0.000 1.024 71 V CA -0.461 61.741 62.300 -0.162 0.000 0.861 71 V CB 1.699 33.337 31.823 -0.308 0.000 0.985 71 V HN 0.866 nan 8.190 nan 0.000 0.436 72 E N 3.933 124.063 120.200 -0.116 0.000 2.234 72 E HA 0.750 5.100 4.350 0.000 0.000 0.266 72 E C -0.884 175.675 176.600 -0.070 0.000 0.877 72 E CA -0.684 55.671 56.400 -0.074 0.000 0.758 72 E CB 2.176 31.834 29.700 -0.070 0.000 1.170 72 E HN 0.724 nan 8.360 nan 0.000 0.415 73 A N 5.541 128.335 122.820 -0.043 0.000 3.368 73 A HA 0.161 4.481 4.320 0.000 0.000 0.211 73 A C 0.364 177.941 177.584 -0.011 0.000 1.004 73 A CA -0.264 51.757 52.037 -0.028 0.000 1.059 73 A CB -0.619 18.368 19.000 -0.022 0.000 1.298 73 A HN 0.642 nan 8.150 nan 0.000 0.613 74 M N -1.176 118.413 119.600 -0.018 0.000 2.371 74 M HA 0.513 4.993 4.480 0.000 0.000 0.246 74 M C 0.899 177.191 176.300 -0.014 0.000 1.103 74 M CA 0.571 55.864 55.300 -0.010 0.000 1.010 74 M CB 0.109 32.703 32.600 -0.012 0.000 1.457 74 M HN 1.276 nan 8.290 nan 0.000 0.486 75 G N 0.859 109.646 108.800 -0.023 0.000 2.829 75 G HA2 0.251 4.211 3.960 0.000 0.000 0.628 75 G HA3 0.251 4.211 3.960 0.000 0.000 0.628 75 G C 0.024 174.904 174.900 -0.034 0.000 1.412 75 G CA -0.193 44.893 45.100 -0.025 0.000 0.864 75 G HN 1.521 nan 8.290 nan 0.000 0.544 76 G N -2.564 106.214 108.800 -0.037 0.000 2.795 76 G HA2 0.228 4.188 3.960 0.000 0.000 0.664 76 G HA3 0.228 4.188 3.960 0.000 0.000 0.664 76 G C 0.689 175.550 174.900 -0.065 0.000 1.381 76 G CA 0.497 45.574 45.100 -0.039 0.000 0.853 76 G HN 1.969 nan 8.290 nan 0.000 0.545 77 V N -0.664 119.215 119.914 -0.058 0.000 3.097 77 V HA 0.220 4.340 4.120 0.000 0.000 0.223 77 V C 2.317 178.382 176.094 -0.047 0.000 1.199 77 V CA 1.769 64.028 62.300 -0.069 0.000 1.260 77 V CB -0.328 31.450 31.823 -0.075 0.000 1.155 77 V HN 0.850 nan 8.190 nan 0.000 0.509 78 E N 1.410 121.592 120.200 -0.031 0.000 2.058 78 E HA -0.185 4.165 4.350 0.000 0.000 0.194 78 E C 2.063 178.645 176.600 -0.031 0.000 0.997 78 E CA 2.000 58.386 56.400 -0.024 0.000 0.801 78 E CB -0.525 29.168 29.700 -0.013 0.000 0.746 78 E HN 0.501 nan 8.360 nan 0.000 0.450 79 A N 0.638 123.439 122.820 -0.031 0.000 1.858 79 A HA -0.078 4.242 4.320 0.000 0.000 0.216 79 A C -0.171 177.382 177.584 -0.051 0.000 1.190 79 A CA 1.747 53.762 52.037 -0.037 0.000 0.617 79 A CB -1.714 17.268 19.000 -0.030 0.000 0.827 79 A HN 0.286 nan 8.150 nan 0.000 0.443 80 P HA -0.152 nan 4.420 nan 0.000 0.215 80 P C 1.676 178.931 177.300 -0.076 0.000 1.153 80 P CA 0.988 64.048 63.100 -0.067 0.000 0.853 80 P CB -0.095 31.567 31.700 -0.064 0.000 0.788 81 L N 0.102 121.287 121.223 -0.063 0.000 1.989 81 L HA -0.166 4.174 4.340 0.000 0.000 0.211 81 L C 2.190 179.019 176.870 -0.069 0.000 1.071 81 L CA 1.967 56.771 54.840 -0.060 0.000 0.749 81 L CB -0.943 41.094 42.059 -0.037 0.000 0.890 81 L HN -0.177 nan 8.230 nan 0.000 0.431 82 R N -0.923 119.542 120.500 -0.059 0.000 2.189 82 R HA -0.057 4.283 4.340 0.000 0.000 0.223 82 R C 2.179 178.429 176.300 -0.084 0.000 1.092 82 R CA 1.237 57.300 56.100 -0.061 0.000 0.989 82 R CB -0.341 29.932 30.300 -0.045 0.000 0.876 82 R HN 0.424 nan 8.270 nan 0.000 0.457 83 L N 0.150 121.314 121.223 -0.099 0.000 2.162 83 L HA -0.057 4.283 4.340 0.000 0.000 0.205 83 L C 2.343 179.121 176.870 -0.154 0.000 1.086 83 L CA 0.616 55.377 54.840 -0.131 0.000 0.778 83 L CB -0.212 41.764 42.059 -0.139 0.000 0.928 83 L HN 0.079 nan 8.230 nan 0.000 0.446 84 V N -3.577 116.247 119.914 -0.149 0.000 3.052 84 V HA -0.048 4.072 4.120 0.000 0.000 0.254 84 V C 2.148 178.104 176.094 -0.230 0.000 1.100 84 V CA 0.578 62.771 62.300 -0.178 0.000 1.112 84 V CB -0.299 31.426 31.823 -0.163 0.000 0.738 84 V HN 0.273 nan 8.190 nan 0.000 0.469 85 L N 0.248 121.346 121.223 -0.208 0.000 2.013 85 L HA -0.077 4.263 4.340 0.000 0.000 0.212 85 L C 0.305 177.027 176.870 -0.245 0.000 1.073 85 L CA 2.359 57.045 54.840 -0.258 0.000 0.753 85 L CB -1.696 40.286 42.059 -0.129 0.000 0.890 85 L HN 0.357 nan 8.230 nan 0.000 0.432 86 P HA -0.183 nan 4.420 nan 0.000 0.216 86 P C 1.359 178.577 177.300 -0.138 0.000 1.150 86 P CA 1.781 64.809 63.100 -0.119 0.000 0.837 86 P CB -0.016 31.628 31.700 -0.094 0.000 0.786 87 A N -0.657 122.061 122.820 -0.170 0.000 1.873 87 A HA -0.147 4.173 4.320 0.000 0.000 0.215 87 A C 2.201 179.668 177.584 -0.196 0.000 1.186 87 A CA 1.359 53.302 52.037 -0.157 0.000 0.616 87 A CB -1.633 17.272 19.000 -0.159 0.000 0.823 87 A HN 0.102 nan 8.150 nan 0.000 0.442 88 L N -0.639 120.375 121.223 -0.348 0.000 2.083 88 L HA -0.204 4.136 4.340 0.000 0.000 0.209 88 L C 2.489 179.158 176.870 -0.336 0.000 1.083 88 L CA 1.582 56.108 54.840 -0.524 0.000 0.752 88 L CB -0.558 40.762 42.059 -1.231 0.000 0.899 88 L HN 0.473 nan 8.230 nan 0.000 0.433 89 E N 0.004 120.056 120.200 -0.247 0.000 2.268 89 E HA -0.143 4.207 4.350 0.000 0.000 0.195 89 E C 1.902 178.533 176.600 0.051 0.000 0.995 89 E CA 0.885 57.327 56.400 0.069 0.000 0.836 89 E CB -0.062 29.673 29.700 0.058 0.000 0.763 89 E HN 0.475 nan 8.360 nan 0.000 0.491 90 A N 0.192 123.003 122.820 -0.015 0.000 2.278 90 A HA 0.316 4.636 4.320 0.000 0.000 0.212 90 A C 1.571 179.164 177.584 0.014 0.000 1.213 90 A CA 0.604 52.641 52.037 -0.000 0.000 0.840 90 A CB -0.217 18.770 19.000 -0.022 0.000 0.866 90 A HN 0.285 nan 8.150 nan 0.000 0.489 91 G N -0.601 108.216 108.800 0.029 0.000 2.143 91 G HA2 -0.222 3.739 3.960 0.000 0.000 0.248 91 G HA3 -0.222 3.739 3.960 0.000 0.000 0.248 91 G C 0.018 174.935 174.900 0.029 0.000 0.991 91 G CA 0.313 45.444 45.100 0.052 0.000 0.689 91 G HN 0.492 nan 8.290 nan 0.000 0.522 92 I N 1.472 122.029 120.570 -0.022 0.000 2.315 92 I HA 0.285 4.455 4.170 0.000 0.000 0.291 92 I C -1.837 174.236 176.117 -0.073 0.000 1.006 92 I CA -2.410 58.858 61.300 -0.053 0.000 1.265 92 I CB 1.474 39.427 38.000 -0.079 0.000 1.387 92 I HN -0.132 nan 8.210 nan 0.000 0.475 93 P HA 0.087 nan 4.420 nan 0.000 0.269 93 P C -0.953 176.293 177.300 -0.090 0.000 1.215 93 P CA -0.295 62.781 63.100 -0.040 0.000 0.780 93 P CB 0.631 32.270 31.700 -0.100 0.000 0.898 94 L N 3.577 124.806 121.223 0.010 0.000 2.333 94 L HA 0.512 4.852 4.340 0.000 0.000 0.280 94 L C -1.164 175.750 176.870 0.073 0.000 1.004 94 L CA -0.225 54.603 54.840 -0.020 0.000 0.820 94 L CB 0.769 42.806 42.059 -0.038 0.000 1.247 94 L HN 0.234 nan 8.230 nan 0.000 0.416 95 I N 4.737 125.294 120.570 -0.022 0.000 2.354 95 I HA 0.397 4.567 4.170 0.000 0.000 0.286 95 I C -0.119 175.980 176.117 -0.029 0.000 1.007 95 I CA -0.194 61.111 61.300 0.010 0.000 1.167 95 I CB 1.648 39.567 38.000 -0.135 0.000 1.320 95 I HN 0.636 nan 8.210 nan 0.000 0.458 96 T N 3.758 118.341 114.554 0.048 0.000 2.906 96 T HA 0.689 5.039 4.350 0.000 0.000 0.295 96 T C 0.178 174.898 174.700 0.033 0.000 1.075 96 T CA -0.209 61.893 62.100 0.003 0.000 1.005 96 T CB 1.897 70.760 68.868 -0.009 0.000 1.136 96 T HN 0.595 nan 8.240 nan 0.000 0.498 97 A N 2.777 125.594 122.820 -0.004 0.000 2.469 97 A HA 0.351 4.671 4.320 0.000 0.000 0.245 97 A C 0.763 178.343 177.584 -0.007 0.000 1.221 97 A CA -0.243 51.800 52.037 0.011 0.000 0.946 97 A CB -0.106 18.896 19.000 0.003 0.000 1.049 97 A HN 0.641 nan 8.150 nan 0.000 0.529 98 N N 1.868 120.549 118.700 -0.032 0.000 2.605 98 N HA 0.008 4.748 4.740 0.000 0.000 0.258 98 N C 1.194 176.638 175.510 -0.110 0.000 1.156 98 N CA 0.046 53.056 53.050 -0.067 0.000 1.008 98 N CB 0.665 39.106 38.487 -0.078 0.000 1.354 98 N HN 0.420 nan 8.380 nan 0.000 0.509 99 K N 2.570 122.907 120.400 -0.106 0.000 2.211 99 K HA -0.062 4.258 4.320 0.000 0.000 0.203 99 K C 1.294 177.658 176.600 -0.393 0.000 1.050 99 K CA 0.926 57.121 56.287 -0.154 0.000 0.945 99 K CB -0.543 31.930 32.500 -0.045 0.000 0.732 99 K HN 0.292 nan 8.250 nan 0.000 0.451 100 A N 2.074 124.590 122.820 -0.506 0.000 1.873 100 A HA -0.070 4.250 4.320 0.000 0.000 0.215 100 A C 2.286 179.536 177.584 -0.557 0.000 1.186 100 A CA 1.370 52.842 52.037 -0.941 0.000 0.616 100 A CB -0.628 18.060 19.000 -0.520 0.000 0.823 100 A HN 0.302 nan 8.150 nan 0.000 0.442 101 L N -0.048 120.993 121.223 -0.302 0.000 2.012 101 L HA -0.141 4.199 4.340 0.000 0.000 0.210 101 L C 2.242 179.027 176.870 -0.142 0.000 1.073 101 L CA 1.903 56.635 54.840 -0.180 0.000 0.748 101 L CB -0.556 41.432 42.059 -0.118 0.000 0.891 101 L HN 0.390 nan 8.230 nan 0.000 0.431 102 L N -0.576 120.550 121.223 -0.162 0.000 2.093 102 L HA -0.137 4.203 4.340 0.000 0.000 0.208 102 L C 2.682 179.464 176.870 -0.146 0.000 1.085 102 L CA 1.090 55.869 54.840 -0.102 0.000 0.755 102 L CB -0.957 40.963 42.059 -0.233 0.000 0.904 102 L HN 0.411 nan 8.230 nan 0.000 0.435 103 A N -0.086 122.562 122.820 -0.287 0.000 1.898 103 A HA -0.158 4.162 4.320 0.000 0.000 0.216 103 A C 2.098 179.553 177.584 -0.214 0.000 1.181 103 A CA 1.416 53.277 52.037 -0.293 0.000 0.620 103 A CB -0.254 18.494 19.000 -0.419 0.000 0.819 103 A HN 0.456 nan 8.150 nan 0.000 0.442 104 E N -1.063 118.966 120.200 -0.285 0.000 2.452 104 E HA 0.270 4.620 4.350 0.000 0.000 0.197 104 E C 0.824 177.433 176.600 0.016 0.000 1.022 104 E CA 0.444 56.765 56.400 -0.132 0.000 0.890 104 E CB 0.225 29.800 29.700 -0.209 0.000 0.918 104 E HN 0.498 nan 8.360 nan 0.000 0.496 105 A N 0.473 123.319 122.820 0.043 0.000 2.701 105 A HA 0.085 4.405 4.320 0.000 0.000 0.297 105 A C 0.872 178.573 177.584 0.194 0.000 1.197 105 A CA -0.685 51.406 52.037 0.088 0.000 0.963 105 A CB -0.754 18.266 19.000 0.034 0.000 1.175 105 A HN 0.414 nan 8.150 nan 0.000 0.531 106 W N 0.456 121.747 121.300 -0.014 0.000 2.374 106 W HA -0.174 4.486 4.660 0.000 0.000 0.288 106 W C 1.569 178.098 176.519 0.017 0.000 1.218 106 W CA 1.672 59.019 57.345 0.004 0.000 1.245 106 W CB 0.210 29.684 29.460 0.023 0.000 1.126 106 W HN 0.720 nan 8.180 nan 0.000 0.545 107 E N -0.069 120.196 120.200 0.107 0.000 2.130 107 E HA -0.215 4.135 4.350 0.000 0.000 0.196 107 E C 2.035 178.584 176.600 -0.084 0.000 0.998 107 E CA 1.899 58.286 56.400 -0.020 0.000 0.806 107 E CB -0.167 29.549 29.700 0.027 0.000 0.738 107 E HN 0.080 nan 8.360 nan 0.000 0.459 108 S N -0.027 115.660 115.700 -0.021 0.000 2.406 108 S HA 0.052 4.522 4.470 0.000 0.000 0.224 108 S C 1.856 176.487 174.600 0.051 0.000 1.030 108 S CA 0.369 58.579 58.200 0.015 0.000 0.958 108 S CB 0.084 63.318 63.200 0.056 0.000 0.811 108 S HN 0.243 nan 8.310 nan 0.000 0.489 109 L N 1.004 122.224 121.223 -0.005 0.000 2.307 109 L HA 0.185 4.525 4.340 0.000 0.000 0.211 109 L C 2.532 179.195 176.870 -0.345 0.000 1.099 109 L CA 0.362 55.216 54.840 0.023 0.000 0.816 109 L CB -0.333 41.781 42.059 0.092 0.000 0.952 109 L HN 0.209 nan 8.230 nan 0.000 0.455 110 R N 1.052 120.992 120.500 -0.932 0.000 2.096 110 R HA -0.188 4.152 4.340 0.000 0.000 0.240 110 R C -0.452 175.466 176.300 -0.637 0.000 1.139 110 R CA 1.909 57.205 56.100 -1.339 0.000 0.952 110 R CB -1.138 28.248 30.300 -1.523 0.000 0.854 110 R HN 0.186 nan 8.270 nan 0.000 0.436 111 P HA -0.171 nan 4.420 nan 0.000 0.216 111 P C 0.690 177.690 177.300 -0.500 0.000 1.153 111 P CA 1.640 64.419 63.100 -0.534 0.000 0.858 111 P CB -0.127 31.151 31.700 -0.703 0.000 0.789 112 F N -0.686 119.156 119.950 -0.181 0.000 2.206 112 F HA -0.015 4.512 4.527 0.000 0.000 0.298 112 F C 2.472 178.215 175.800 -0.095 0.000 1.090 112 F CA 0.889 58.821 58.000 -0.113 0.000 1.323 112 F CB -1.262 37.684 39.000 -0.091 0.000 1.028 112 F HN -0.134 nan 8.300 nan 0.000 0.492 113 A N 0.027 122.860 122.820 0.021 0.000 1.933 113 A HA -0.213 4.107 4.320 0.000 0.000 0.218 113 A C 2.001 179.600 177.584 0.026 0.000 1.175 113 A CA 1.776 53.848 52.037 0.058 0.000 0.628 113 A CB -0.764 18.299 19.000 0.105 0.000 0.814 113 A HN 0.374 nan 8.150 nan 0.000 0.444 114 E N -0.019 120.145 120.200 -0.059 0.000 2.268 114 E HA -0.154 4.196 4.350 0.000 0.000 0.195 114 E C 1.412 177.992 176.600 -0.033 0.000 0.995 114 E CA 1.162 57.535 56.400 -0.043 0.000 0.836 114 E CB -0.019 29.625 29.700 -0.093 0.000 0.763 114 E HN 0.903 nan 8.360 nan 0.000 0.491 115 E N -1.173 119.010 120.200 -0.028 0.000 2.419 115 E HA 0.141 4.491 4.350 0.000 0.000 0.190 115 E C 0.792 177.403 176.600 0.018 0.000 1.040 115 E CA 0.364 56.761 56.400 -0.004 0.000 0.900 115 E CB 0.512 30.213 29.700 0.001 0.000 1.054 115 E HN 0.156 nan 8.360 nan 0.000 0.462 116 G N 1.684 110.483 108.800 -0.002 0.000 2.179 116 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 116 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 116 G C 0.633 175.502 174.900 -0.052 0.000 1.010 116 G CA 0.534 45.600 45.100 -0.056 0.000 0.736 116 G HN 0.400 nan 8.290 nan 0.000 0.513 117 L N -0.643 120.607 121.223 0.045 0.000 2.567 117 L HA 0.400 4.740 4.340 0.000 0.000 0.225 117 L C 1.145 178.095 176.870 0.134 0.000 1.119 117 L CA 0.327 55.241 54.840 0.122 0.000 0.871 117 L CB 0.155 42.307 42.059 0.154 0.000 1.036 117 L HN 0.293 nan 8.230 nan 0.000 0.459 118 I N -0.791 119.821 120.570 0.070 0.000 2.362 118 I HA 0.218 4.388 4.170 0.000 0.000 0.289 118 I C -1.127 175.101 176.117 0.185 0.000 0.994 118 I CA -0.652 60.749 61.300 0.169 0.000 1.158 118 I CB 1.214 39.317 38.000 0.171 0.000 1.315 118 I HN -0.145 nan 8.210 nan 0.000 0.451 119 Y N 4.298 124.755 120.300 0.262 0.000 2.328 119 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 119 Y C 0.349 176.492 175.900 0.405 0.000 0.966 119 Y CA -0.842 57.475 58.100 0.362 0.000 1.136 119 Y CB 0.783 39.339 38.460 0.159 0.000 1.170 119 Y HN 0.566 nan 8.280 nan 0.000 0.470 120 H N -0.776 118.501 119.070 0.346 0.000 2.924 120 H HA 0.331 4.887 4.556 0.000 0.000 0.229 120 H C 0.837 176.091 175.328 -0.125 0.000 1.345 120 H CA -0.324 55.760 56.048 0.061 0.000 1.044 120 H CB 0.437 30.211 29.762 0.021 0.000 2.221 120 H HN 0.490 nan 8.280 nan 0.000 0.574 121 E N 2.078 122.184 120.200 -0.157 0.000 2.110 121 E HA -0.118 4.232 4.350 0.000 0.000 0.193 121 E C 2.106 178.677 176.600 -0.048 0.000 0.988 121 E CA 1.621 57.903 56.400 -0.196 0.000 0.804 121 E CB -0.245 29.468 29.700 0.022 0.000 0.745 121 E HN 0.654 nan 8.360 nan 0.000 0.458 122 A N 0.085 122.924 122.820 0.032 0.000 2.216 122 A HA -0.085 4.235 4.320 0.000 0.000 0.214 122 A C 2.150 179.755 177.584 0.035 0.000 1.160 122 A CA 1.427 53.490 52.037 0.044 0.000 0.725 122 A CB -0.724 18.310 19.000 0.058 0.000 0.784 122 A HN 0.374 nan 8.150 nan 0.000 0.472 123 S N -1.407 114.317 115.700 0.040 0.000 2.527 123 S HA 0.207 4.677 4.470 0.000 0.000 0.222 123 S C 0.289 174.906 174.600 0.028 0.000 0.985 123 S CA 0.446 58.673 58.200 0.045 0.000 0.921 123 S CB -0.144 63.115 63.200 0.097 0.000 0.772 123 S HN 0.186 nan 8.310 nan 0.000 0.529 124 V N 2.075 121.991 119.914 0.004 0.000 2.447 124 V HA 0.447 4.567 4.120 0.000 0.000 0.292 124 V C -0.194 175.898 176.094 -0.004 0.000 1.021 124 V CA -0.717 61.581 62.300 -0.002 0.000 0.850 124 V CB 0.758 32.567 31.823 -0.023 0.000 1.005 124 V HN 0.510 nan 8.190 nan 0.000 0.426 125 M N 2.839 122.443 119.600 0.006 0.000 2.427 125 M HA -0.274 4.207 4.480 0.000 0.000 0.204 125 M C 1.011 177.322 176.300 0.018 0.000 0.413 125 M CA 0.845 56.148 55.300 0.006 0.000 0.507 125 M CB -1.361 31.234 32.600 -0.008 0.000 1.823 125 M HN 1.487 nan 8.290 nan 0.000 0.859 126 A N -0.711 122.126 122.820 0.029 0.000 5.476 126 A HA -0.282 4.038 4.320 0.000 0.000 0.327 126 A C 1.375 178.990 177.584 0.051 0.000 1.778 126 A CA 2.122 54.186 52.037 0.045 0.000 0.721 126 A CB -1.850 17.182 19.000 0.054 0.000 1.388 126 A HN 1.405 nan 8.150 nan 0.000 0.397 127 G N -1.350 107.490 108.800 0.067 0.000 2.679 127 G HA2 0.337 4.297 3.960 0.000 0.000 0.212 127 G HA3 0.337 4.297 3.960 0.000 0.000 0.212 127 G C 0.675 175.614 174.900 0.066 0.000 1.137 127 G CA 1.466 46.614 45.100 0.080 0.000 0.787 127 G HN 1.107 nan 8.290 nan 0.000 0.534 128 T N 2.529 117.111 114.554 0.046 0.000 2.916 128 T HA 0.305 4.655 4.350 0.000 0.000 0.303 128 T C -2.424 172.295 174.700 0.032 0.000 1.025 128 T CA -0.581 61.539 62.100 0.034 0.000 1.142 128 T CB 1.492 70.368 68.868 0.014 0.000 0.947 128 T HN -0.084 nan 8.240 nan 0.000 0.544 129 P HA 0.298 nan 4.420 nan 0.000 0.270 129 P C -0.331 176.999 177.300 0.050 0.000 1.242 129 P CA 0.011 63.154 63.100 0.071 0.000 0.768 129 P CB 0.663 32.428 31.700 0.108 0.000 0.820 130 A N 3.646 126.495 122.820 0.047 0.000 1.917 130 A HA 0.125 4.445 4.320 0.000 0.000 0.200 130 A C 1.629 179.265 177.584 0.087 0.000 1.671 130 A CA 0.215 52.275 52.037 0.037 0.000 1.034 130 A CB -0.643 18.345 19.000 -0.021 0.000 1.057 130 A HN 0.373 nan 8.150 nan 0.000 0.507 131 L N 1.180 122.389 121.223 -0.024 0.000 2.072 131 L HA -0.108 4.232 4.340 0.000 0.000 0.205 131 L C 2.901 179.802 176.870 0.051 0.000 1.079 131 L CA 1.849 56.637 54.840 -0.088 0.000 0.752 131 L CB -0.524 41.269 42.059 -0.444 0.000 0.906 131 L HN 0.596 nan 8.230 nan 0.000 0.436 132 S N -0.140 115.624 115.700 0.108 0.000 2.402 132 S HA -0.217 4.253 4.470 0.000 0.000 0.229 132 S C 1.925 176.598 174.600 0.122 0.000 1.021 132 S CA 0.746 59.027 58.200 0.134 0.000 0.974 132 S CB -0.847 62.439 63.200 0.143 0.000 0.800 132 S HN 0.385 nan 8.310 nan 0.000 0.484 133 F N 2.643 122.597 119.950 0.007 0.000 2.102 133 F HA 0.057 4.584 4.527 0.000 0.000 0.298 133 F C 1.938 177.731 175.800 -0.012 0.000 1.105 133 F CA 1.375 59.375 58.000 -0.001 0.000 1.239 133 F CB -0.355 38.649 39.000 0.005 0.000 0.991 133 F HN 0.124 nan 8.300 nan 0.000 0.474 134 L N -0.061 121.223 121.223 0.103 0.000 2.201 134 L HA -0.149 4.191 4.340 0.000 0.000 0.212 134 L C 2.312 179.130 176.870 -0.086 0.000 1.105 134 L CA 1.237 56.055 54.840 -0.037 0.000 0.775 134 L CB -0.767 41.320 42.059 0.047 0.000 0.913 134 L HN 0.234 nan 8.230 nan 0.000 0.440 135 E N -0.305 119.876 120.200 -0.033 0.000 2.110 135 E HA -0.185 4.165 4.350 0.000 0.000 0.193 135 E C 2.030 178.587 176.600 -0.072 0.000 0.988 135 E CA 1.732 58.116 56.400 -0.027 0.000 0.804 135 E CB 0.015 29.728 29.700 0.021 0.000 0.745 135 E HN 0.402 nan 8.360 nan 0.000 0.458 136 T N 1.220 115.704 114.554 -0.117 0.000 2.904 136 T HA -0.034 4.316 4.350 0.000 0.000 0.267 136 T C 1.566 176.149 174.700 -0.195 0.000 1.059 136 T CA 0.312 62.325 62.100 -0.145 0.000 1.137 136 T CB 0.061 68.832 68.868 -0.161 0.000 0.879 136 T HN 0.055 nan 8.240 nan 0.000 0.467 137 L N 1.330 122.384 121.223 -0.281 0.000 2.456 137 L HA 0.073 4.413 4.340 0.000 0.000 0.224 137 L C 2.285 179.067 176.870 -0.148 0.000 1.148 137 L CA 1.265 55.947 54.840 -0.263 0.000 0.825 137 L CB -0.843 41.019 42.059 -0.328 0.000 0.937 137 L HN 0.270 nan 8.230 nan 0.000 0.450 138 R N -0.637 119.795 120.500 -0.113 0.000 2.241 138 R HA -0.121 4.219 4.340 0.000 0.000 0.224 138 R C 2.145 178.412 176.300 -0.056 0.000 1.101 138 R CA 0.913 56.971 56.100 -0.070 0.000 0.995 138 R CB -0.381 29.888 30.300 -0.051 0.000 0.870 138 R HN 0.405 nan 8.270 nan 0.000 0.463 139 G N -0.311 108.448 108.800 -0.068 0.000 2.498 139 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 139 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 139 G C 0.397 175.271 174.900 -0.043 0.000 1.119 139 G CA 0.410 45.479 45.100 -0.052 0.000 0.766 139 G HN 0.154 nan 8.290 nan 0.000 0.552 140 S N -1.009 114.660 115.700 -0.051 0.000 2.759 140 S HA 0.517 4.987 4.470 0.000 0.000 0.310 140 S C -0.803 173.788 174.600 -0.015 0.000 1.123 140 S CA -0.683 57.497 58.200 -0.034 0.000 0.959 140 S CB 1.934 65.105 63.200 -0.048 0.000 1.172 140 S HN 0.300 nan 8.310 nan 0.000 0.539 141 E N 1.087 121.293 120.200 0.010 0.000 2.151 141 E HA 0.337 4.687 4.350 0.000 0.000 0.275 141 E C -1.106 175.535 176.600 0.067 0.000 0.936 141 E CA -0.678 55.750 56.400 0.048 0.000 0.777 141 E CB 1.465 31.204 29.700 0.065 0.000 1.108 141 E HN 0.273 nan 8.360 nan 0.000 0.401 142 L N 3.912 125.190 121.223 0.092 0.000 2.455 142 L HA -0.046 4.294 4.340 0.000 0.000 0.272 142 L C -0.028 176.992 176.870 0.249 0.000 1.174 142 L CA 0.432 55.343 54.840 0.119 0.000 0.869 142 L CB 0.372 42.453 42.059 0.036 0.000 1.130 142 L HN 0.625 nan 8.230 nan 0.000 0.474 143 L N 3.438 124.769 121.223 0.179 0.000 2.265 143 L HA 0.350 4.690 4.340 0.000 0.000 0.195 143 L C 0.329 177.357 176.870 0.263 0.000 1.083 143 L CA 0.939 55.889 54.840 0.185 0.000 0.798 143 L CB -0.556 41.567 42.059 0.107 0.000 0.989 143 L HN 0.863 nan 8.230 nan 0.000 0.472 144 E N -0.962 119.373 120.200 0.225 0.000 2.375 144 E HA 0.511 4.861 4.350 0.000 0.000 0.280 144 E C -1.376 175.315 176.600 0.152 0.000 0.972 144 E CA -0.633 55.919 56.400 0.254 0.000 0.782 144 E CB 1.887 31.780 29.700 0.322 0.000 1.229 144 E HN -0.005 nan 8.360 nan 0.000 0.439 145 L N 2.245 123.477 121.223 0.016 0.000 2.408 145 L HA 0.600 4.940 4.340 0.000 0.000 0.268 145 L C -1.633 175.156 176.870 -0.135 0.000 0.986 145 L CA -0.528 54.334 54.840 0.036 0.000 0.820 145 L CB 1.756 43.819 42.059 0.006 0.000 1.303 145 L HN 0.697 nan 8.230 nan 0.000 0.411 146 H N 3.473 122.822 119.070 0.465 0.000 2.856 146 H HA 0.660 5.216 4.556 0.000 0.000 0.355 146 H C -0.705 174.785 175.328 0.269 0.000 1.079 146 H CA -0.555 55.730 56.048 0.394 0.000 1.240 146 H CB 2.232 32.313 29.762 0.533 0.000 1.701 146 H HN 0.852 nan 8.280 nan 0.000 0.527 147 G N 1.437 110.384 108.800 0.245 0.000 2.660 147 G HA2 0.554 4.515 3.960 0.000 0.000 0.294 147 G HA3 0.554 4.515 3.960 0.000 0.000 0.294 147 G C -1.018 173.915 174.900 0.055 0.000 1.369 147 G CA -0.681 44.498 45.100 0.131 0.000 0.912 147 G HN 0.496 nan 8.290 nan 0.000 0.479 148 I N 2.200 122.775 120.570 0.008 0.000 2.428 148 I HA 0.220 4.390 4.170 0.000 0.000 0.279 148 I C 0.578 176.687 176.117 -0.014 0.000 1.040 148 I CA -0.314 60.971 61.300 -0.026 0.000 1.171 148 I CB 1.300 39.259 38.000 -0.069 0.000 1.312 148 I HN 0.332 nan 8.210 nan 0.000 0.470 149 L N 3.946 125.169 121.223 0.000 0.000 2.463 149 L HA 0.186 4.526 4.340 0.000 0.000 0.219 149 L C 1.140 178.010 176.870 0.000 0.000 1.088 149 L CA 0.329 55.172 54.840 0.004 0.000 0.849 149 L CB -0.173 41.897 42.059 0.018 0.000 1.012 149 L HN 0.556 nan 8.230 nan 0.000 0.468 150 N N 0.869 119.568 118.700 -0.003 0.000 2.422 150 N HA 0.091 4.831 4.740 0.000 0.000 0.266 150 N C 0.835 176.328 175.510 -0.030 0.000 1.007 150 N CA 0.240 53.289 53.050 -0.002 0.000 0.941 150 N CB 2.198 40.693 38.487 0.012 0.000 1.115 150 N HN 0.055 nan 8.380 nan 0.000 0.492 151 G N 2.239 111.012 108.800 -0.045 0.000 2.408 151 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 151 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 151 G C 1.199 176.017 174.900 -0.136 0.000 1.150 151 G CA 0.925 45.945 45.100 -0.133 0.000 0.776 151 G HN 0.596 nan 8.290 nan 0.000 0.542 152 T N 1.313 115.855 114.554 -0.019 0.000 2.674 152 T HA -0.159 4.191 4.350 0.000 0.000 0.265 152 T C 2.848 177.577 174.700 0.049 0.000 1.039 152 T CA 2.236 64.369 62.100 0.055 0.000 1.150 152 T CB -0.695 68.217 68.868 0.074 0.000 0.864 152 T HN 0.550 nan 8.240 nan 0.000 0.427 153 T N 1.120 115.684 114.554 0.016 0.000 2.867 153 T HA 0.002 4.352 4.350 0.000 0.000 0.268 153 T C 1.954 176.641 174.700 -0.021 0.000 1.057 153 T CA 0.774 62.876 62.100 0.003 0.000 1.136 153 T CB -0.543 68.332 68.868 0.012 0.000 0.874 153 T HN 0.176 nan 8.240 nan 0.000 0.466 154 L N -0.048 121.153 121.223 -0.036 0.000 2.056 154 L HA 0.093 4.433 4.340 0.000 0.000 0.207 154 L C 2.348 179.181 176.870 -0.061 0.000 1.078 154 L CA 1.509 56.312 54.840 -0.062 0.000 0.749 154 L CB -1.053 40.958 42.059 -0.080 0.000 0.901 154 L HN 0.304 nan 8.230 nan 0.000 0.433 155 Y N 0.024 120.224 120.300 -0.167 0.000 2.145 155 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 155 Y C 2.319 178.174 175.900 -0.076 0.000 1.145 155 Y CA 2.059 60.076 58.100 -0.138 0.000 1.148 155 Y CB -0.281 38.086 38.460 -0.155 0.000 0.981 155 Y HN 0.217 nan 8.280 nan 0.000 0.507 156 I N -0.348 120.170 120.570 -0.086 0.000 2.163 156 I HA -0.362 3.808 4.170 0.000 0.000 0.243 156 I C 2.336 178.336 176.117 -0.195 0.000 1.085 156 I CA 1.453 62.645 61.300 -0.179 0.000 1.347 156 I CB -0.470 37.434 38.000 -0.161 0.000 1.044 156 I HN 0.265 nan 8.210 nan 0.000 0.408 157 L N -0.156 120.987 121.223 -0.132 0.000 2.056 157 L HA -0.237 4.103 4.340 0.000 0.000 0.207 157 L C 2.628 179.412 176.870 -0.142 0.000 1.078 157 L CA 1.457 56.234 54.840 -0.105 0.000 0.749 157 L CB -0.669 41.344 42.059 -0.077 0.000 0.901 157 L HN 0.312 nan 8.230 nan 0.000 0.433 158 Q N -0.384 119.305 119.800 -0.185 0.000 2.135 158 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 158 Q C 2.140 178.006 176.000 -0.224 0.000 0.981 158 Q CA 1.262 56.952 55.803 -0.189 0.000 0.856 158 Q CB 0.040 28.664 28.738 -0.189 0.000 0.902 158 Q HN 0.407 nan 8.270 nan 0.000 0.425 159 E N 0.139 120.136 120.200 -0.339 0.000 2.112 159 E HA -0.065 4.285 4.350 0.000 0.000 0.190 159 E C 1.886 178.386 176.600 -0.166 0.000 0.979 159 E CA 0.834 57.053 56.400 -0.302 0.000 0.814 159 E CB -0.062 29.368 29.700 -0.450 0.000 0.762 159 E HN 0.465 nan 8.360 nan 0.000 0.460 160 M N 0.380 119.898 119.600 -0.137 0.000 2.296 160 M HA -0.103 4.377 4.480 0.000 0.000 0.265 160 M C 1.794 178.059 176.300 -0.058 0.000 1.064 160 M CA 1.102 56.361 55.300 -0.069 0.000 1.109 160 M CB -0.270 32.311 32.600 -0.032 0.000 1.396 160 M HN 0.057 nan 8.290 nan 0.000 0.430 161 E N 0.631 120.786 120.200 -0.075 0.000 2.150 161 E HA -0.152 4.198 4.350 0.000 0.000 0.193 161 E C 1.614 178.182 176.600 -0.054 0.000 0.985 161 E CA 0.896 57.259 56.400 -0.061 0.000 0.814 161 E CB 0.014 29.672 29.700 -0.070 0.000 0.752 161 E HN 0.517 nan 8.360 nan 0.000 0.466 162 K N -0.780 119.581 120.400 -0.064 0.000 2.418 162 K HA 0.061 4.381 4.320 0.000 0.000 0.195 162 K C 1.163 177.740 176.600 -0.037 0.000 1.035 162 K CA 0.577 56.834 56.287 -0.051 0.000 1.003 162 K CB 0.705 33.170 32.500 -0.059 0.000 0.793 162 K HN 0.233 nan 8.250 nan 0.000 0.494 163 G N 1.172 109.950 108.800 -0.036 0.000 2.255 163 G HA2 -0.171 3.789 3.960 0.000 0.000 0.196 163 G HA3 -0.171 3.789 3.960 0.000 0.000 0.196 163 G C -0.129 174.760 174.900 -0.017 0.000 0.998 163 G CA -0.659 44.428 45.100 -0.022 0.000 0.656 163 G HN 0.004 nan 8.290 nan 0.000 0.490 164 R N 1.806 122.288 120.500 -0.030 0.000 2.594 164 R HA 0.458 4.798 4.340 0.000 0.000 0.272 164 R C 1.091 177.387 176.300 -0.007 0.000 1.074 164 R CA 0.602 56.688 56.100 -0.023 0.000 1.105 164 R CB 0.183 30.454 30.300 -0.047 0.000 1.008 164 R HN 0.573 nan 8.270 nan 0.000 0.472 165 T N -1.647 112.916 114.554 0.016 0.000 2.816 165 T HA 0.025 4.375 4.350 0.000 0.000 0.282 165 T C 1.359 176.105 174.700 0.075 0.000 0.993 165 T CA -0.520 61.612 62.100 0.053 0.000 0.994 165 T CB 0.482 69.388 68.868 0.063 0.000 1.025 165 T HN 0.584 nan 8.240 nan 0.000 0.529 166 Y N 1.730 122.026 120.300 -0.005 0.000 2.081 166 Y HA -0.098 4.452 4.550 0.000 0.000 0.280 166 Y C 2.722 178.633 175.900 0.018 0.000 1.163 166 Y CA 2.417 60.518 58.100 0.002 0.000 1.135 166 Y CB -1.000 37.461 38.460 0.002 0.000 0.970 166 Y HN 0.820 nan 8.280 nan 0.000 0.498 167 A N 0.167 123.123 122.820 0.227 0.000 1.902 167 A HA -0.223 4.097 4.320 0.000 0.000 0.217 167 A C 2.054 179.658 177.584 0.034 0.000 1.181 167 A CA 1.980 54.096 52.037 0.132 0.000 0.623 167 A CB -0.806 18.279 19.000 0.142 0.000 0.818 167 A HN 0.668 nan 8.150 nan 0.000 0.443 168 E N -0.270 119.951 120.200 0.035 0.000 2.051 168 E HA -0.131 4.219 4.350 0.000 0.000 0.192 168 E C 2.360 178.972 176.600 0.019 0.000 0.991 168 E CA 1.048 57.463 56.400 0.025 0.000 0.799 168 E CB -0.318 29.396 29.700 0.023 0.000 0.748 168 E HN 0.620 nan 8.360 nan 0.000 0.449 169 A N 1.396 124.202 122.820 -0.023 0.000 1.877 169 A HA -0.177 4.143 4.320 0.000 0.000 0.216 169 A C 2.218 179.826 177.584 0.041 0.000 1.186 169 A CA 1.171 53.193 52.037 -0.025 0.000 0.620 169 A CB -0.759 18.151 19.000 -0.150 0.000 0.822 169 A HN 0.277 nan 8.150 nan 0.000 0.443 170 L N -0.434 120.723 121.223 -0.109 0.000 2.012 170 L HA -0.168 4.172 4.340 0.000 0.000 0.210 170 L C 2.471 179.346 176.870 0.008 0.000 1.073 170 L CA 1.537 56.323 54.840 -0.091 0.000 0.748 170 L CB -0.262 41.661 42.059 -0.227 0.000 0.891 170 L HN 0.434 nan 8.230 nan 0.000 0.431 171 L N -0.266 120.964 121.223 0.012 0.000 2.042 171 L HA -0.285 4.055 4.340 0.000 0.000 0.210 171 L C 2.579 179.463 176.870 0.024 0.000 1.076 171 L CA 1.933 56.785 54.840 0.021 0.000 0.749 171 L CB -0.527 41.545 42.059 0.023 0.000 0.893 171 L HN 0.458 nan 8.230 nan 0.000 0.432 172 E N -0.021 120.220 120.200 0.068 0.000 2.152 172 E HA -0.180 4.170 4.350 0.000 0.000 0.192 172 E C 2.187 178.776 176.600 -0.018 0.000 0.983 172 E CA 0.882 57.322 56.400 0.067 0.000 0.818 172 E CB 0.055 29.863 29.700 0.180 0.000 0.758 172 E HN 0.444 nan 8.360 nan 0.000 0.467 173 A N 0.683 123.550 122.820 0.078 0.000 1.972 173 A HA -0.237 4.083 4.320 0.000 0.000 0.219 173 A C 2.011 179.535 177.584 -0.100 0.000 1.169 173 A CA 1.504 53.525 52.037 -0.026 0.000 0.635 173 A CB -0.375 18.767 19.000 0.238 0.000 0.810 173 A HN 0.332 nan 8.150 nan 0.000 0.446 174 Q N -0.923 118.843 119.800 -0.056 0.000 2.096 174 Q HA -0.051 4.289 4.340 0.000 0.000 0.197 174 Q C 2.339 178.264 176.000 -0.125 0.000 0.964 174 Q CA 0.966 56.729 55.803 -0.067 0.000 0.838 174 Q CB -0.143 28.580 28.738 -0.026 0.000 0.906 174 Q HN 0.591 nan 8.270 nan 0.000 0.444 175 R N 0.580 121.005 120.500 -0.124 0.000 2.105 175 R HA -0.089 4.251 4.340 0.000 0.000 0.239 175 R C 2.048 178.212 176.300 -0.228 0.000 1.135 175 R CA 1.001 57.020 56.100 -0.136 0.000 0.967 175 R CB -0.280 29.963 30.300 -0.096 0.000 0.861 175 R HN 0.263 nan 8.270 nan 0.000 0.442 176 L N -0.203 120.794 121.223 -0.377 0.000 2.622 176 L HA 0.080 4.420 4.340 0.000 0.000 0.233 176 L C 1.245 177.695 176.870 -0.701 0.000 1.156 176 L CA 0.586 55.055 54.840 -0.618 0.000 0.866 176 L CB -0.225 41.226 42.059 -1.013 0.000 0.980 176 L HN 0.478 nan 8.230 nan 0.000 0.448 177 G N -1.159 107.379 108.800 -0.437 0.000 2.162 177 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 177 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 177 G C 0.465 175.257 174.900 -0.179 0.000 0.976 177 G CA 0.401 45.339 45.100 -0.270 0.000 0.655 177 G HN 0.294 nan 8.290 nan 0.000 0.533 178 Y N 0.204 120.437 120.300 -0.112 0.000 2.314 178 Y HA 0.470 5.020 4.550 0.000 0.000 0.293 178 Y C 1.980 177.853 175.900 -0.045 0.000 1.129 178 Y CA 0.816 58.863 58.100 -0.087 0.000 1.201 178 Y CB -0.220 38.161 38.460 -0.133 0.000 0.999 178 Y HN 0.717 nan 8.280 nan 0.000 0.541 179 A N -0.515 122.359 122.820 0.090 0.000 2.413 179 A HA 0.449 4.769 4.320 0.000 0.000 0.307 179 A C -0.053 177.546 177.584 0.024 0.000 1.087 179 A CA -0.793 51.280 52.037 0.060 0.000 0.750 179 A CB 1.338 20.376 19.000 0.062 0.000 1.296 179 A HN 0.111 nan 8.150 nan 0.000 0.423 180 E N 0.136 120.352 120.200 0.028 0.000 2.855 180 E HA 0.395 4.745 4.350 0.000 0.000 0.259 180 E C 1.526 178.135 176.600 0.016 0.000 1.390 180 E CA 0.318 56.728 56.400 0.017 0.000 1.069 180 E CB 0.878 30.591 29.700 0.022 0.000 1.172 180 E HN 0.703 nan 8.360 nan 0.000 0.668 181 A N 0.514 123.342 122.820 0.013 0.000 1.933 181 A HA -0.141 4.179 4.320 0.000 0.000 0.218 181 A C 0.922 178.520 177.584 0.024 0.000 1.175 181 A CA 1.399 53.445 52.037 0.014 0.000 0.628 181 A CB 0.018 19.025 19.000 0.011 0.000 0.814 181 A HN 0.467 nan 8.150 nan 0.000 0.444 182 D N -0.719 119.698 120.400 0.028 0.000 2.472 182 D HA 0.266 4.906 4.640 0.000 0.000 0.234 182 D C -2.048 174.278 176.300 0.042 0.000 1.088 182 D CA -1.691 52.330 54.000 0.036 0.000 0.882 182 D CB 1.226 42.046 40.800 0.034 0.000 1.037 182 D HN 0.156 nan 8.370 nan 0.000 0.520 183 P HA -0.021 nan 4.420 nan 0.000 0.242 183 P C 1.140 178.478 177.300 0.062 0.000 1.197 183 P CA 0.120 63.253 63.100 0.054 0.000 0.765 183 P CB 0.395 32.127 31.700 0.052 0.000 0.936 184 T N 1.437 116.028 114.554 0.061 0.000 2.592 184 T HA -0.201 4.149 4.350 0.000 0.000 0.267 184 T C 1.870 176.603 174.700 0.055 0.000 1.060 184 T CA 1.491 63.628 62.100 0.061 0.000 1.167 184 T CB -0.828 68.072 68.868 0.053 0.000 0.863 184 T HN 0.140 nan 8.240 nan 0.000 0.431 185 L N 0.827 122.081 121.223 0.052 0.000 2.081 185 L HA -0.173 4.168 4.340 0.000 0.000 0.212 185 L C 2.538 179.429 176.870 0.035 0.000 1.080 185 L CA 1.359 56.225 54.840 0.043 0.000 0.754 185 L CB -0.667 41.431 42.059 0.064 0.000 0.893 185 L HN 0.332 nan 8.230 nan 0.000 0.433 186 D N -0.216 120.213 120.400 0.048 0.000 2.085 186 D HA -0.125 4.515 4.640 0.000 0.000 0.199 186 D C 2.210 178.540 176.300 0.051 0.000 0.981 186 D CA 1.784 55.812 54.000 0.047 0.000 0.834 186 D CB -0.313 40.518 40.800 0.052 0.000 0.992 186 D HN 0.348 nan 8.370 nan 0.000 0.457 187 V N -0.064 119.892 119.914 0.070 0.000 2.759 187 V HA -0.085 4.035 4.120 0.000 0.000 0.256 187 V C 1.590 177.735 176.094 0.086 0.000 1.080 187 V CA 1.387 63.747 62.300 0.100 0.000 1.101 187 V CB -0.447 31.476 31.823 0.167 0.000 0.698 187 V HN -0.036 nan 8.190 nan 0.000 0.477 188 E N 0.990 121.226 120.200 0.060 0.000 2.479 188 E HA 0.216 4.566 4.350 0.000 0.000 0.193 188 E C 1.809 178.425 176.600 0.027 0.000 1.049 188 E CA 0.717 57.142 56.400 0.041 0.000 0.870 188 E CB 0.274 29.994 29.700 0.035 0.000 0.944 188 E HN 0.905 nan 8.360 nan 0.000 0.492 189 G N 1.758 110.574 108.800 0.026 0.000 2.153 189 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 189 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 189 G C 0.985 175.883 174.900 -0.004 0.000 0.994 189 G CA 0.553 45.663 45.100 0.016 0.000 0.698 189 G HN 0.368 nan 8.290 nan 0.000 0.521 190 I N -0.121 120.434 120.570 -0.026 0.000 2.406 190 I HA -0.024 4.146 4.170 0.000 0.000 0.249 190 I C 2.350 178.321 176.117 -0.244 0.000 1.122 190 I CA 1.650 62.889 61.300 -0.101 0.000 1.431 190 I CB -0.215 37.729 38.000 -0.094 0.000 1.087 190 I HN 0.296 nan 8.210 nan 0.000 0.424 191 D N 1.456 121.794 120.400 -0.104 0.000 2.117 191 D HA -0.174 4.466 4.640 0.000 0.000 0.197 191 D C 2.202 178.526 176.300 0.041 0.000 0.987 191 D CA 1.465 55.469 54.000 0.007 0.000 0.829 191 D CB 0.150 40.991 40.800 0.068 0.000 0.961 191 D HN 0.260 nan 8.370 nan 0.000 0.460 192 A N 0.300 123.135 122.820 0.025 0.000 1.972 192 A HA 0.065 4.385 4.320 0.000 0.000 0.219 192 A C 2.340 179.960 177.584 0.060 0.000 1.169 192 A CA 1.885 53.946 52.037 0.040 0.000 0.635 192 A CB -0.937 18.080 19.000 0.029 0.000 0.810 192 A HN 0.355 nan 8.150 nan 0.000 0.446 193 A N -0.892 121.964 122.820 0.059 0.000 1.930 193 A HA -0.121 4.199 4.320 0.000 0.000 0.217 193 A C 1.881 179.635 177.584 0.283 0.000 1.175 193 A CA 1.555 53.673 52.037 0.135 0.000 0.627 193 A CB -0.888 18.189 19.000 0.128 0.000 0.815 193 A HN 0.741 nan 8.150 nan 0.000 0.443 194 H N -0.240 118.958 119.070 0.213 0.000 2.290 194 H HA -0.109 4.447 4.556 0.000 0.000 0.298 194 H C 2.142 177.481 175.328 0.018 0.000 1.087 194 H CA 1.681 57.758 56.048 0.048 0.000 1.291 194 H CB 0.017 29.732 29.762 -0.079 0.000 1.369 194 H HN 0.430 nan 8.280 nan 0.000 0.492 195 K N 0.271 120.765 120.400 0.157 0.000 2.057 195 K HA -0.138 4.182 4.320 0.000 0.000 0.207 195 K C 2.117 178.733 176.600 0.028 0.000 1.049 195 K CA 0.968 57.294 56.287 0.065 0.000 0.931 195 K CB -0.159 32.372 32.500 0.052 0.000 0.714 195 K HN 0.075 nan 8.250 nan 0.000 0.440 196 L N 1.538 122.785 121.223 0.040 0.000 2.042 196 L HA -0.179 4.161 4.340 0.000 0.000 0.210 196 L C 1.952 178.780 176.870 -0.070 0.000 1.076 196 L CA 1.947 56.776 54.840 -0.018 0.000 0.749 196 L CB -0.806 41.250 42.059 -0.006 0.000 0.893 196 L HN 0.122 nan 8.230 nan 0.000 0.432 197 T N -0.327 114.244 114.554 0.028 0.000 2.746 197 T HA -0.157 4.193 4.350 0.000 0.000 0.267 197 T C 1.842 176.476 174.700 -0.111 0.000 1.039 197 T CA 1.620 63.742 62.100 0.036 0.000 1.142 197 T CB -0.280 68.728 68.868 0.234 0.000 0.866 197 T HN 0.165 nan 8.240 nan 0.000 0.444 198 L N 0.746 121.902 121.223 -0.111 0.000 2.046 198 L HA 0.035 4.375 4.340 0.000 0.000 0.208 198 L C 2.350 179.139 176.870 -0.136 0.000 1.077 198 L CA 1.385 56.130 54.840 -0.157 0.000 0.747 198 L CB -0.997 41.024 42.059 -0.065 0.000 0.896 198 L HN 0.280 nan 8.230 nan 0.000 0.432 199 L N -1.246 119.904 121.223 -0.122 0.000 2.083 199 L HA -0.196 4.144 4.340 0.000 0.000 0.209 199 L C 2.631 179.372 176.870 -0.215 0.000 1.083 199 L CA 1.152 55.913 54.840 -0.132 0.000 0.752 199 L CB -0.866 41.133 42.059 -0.100 0.000 0.899 199 L HN 0.279 nan 8.230 nan 0.000 0.433 200 A N 0.281 122.912 122.820 -0.315 0.000 1.930 200 A HA -0.175 4.145 4.320 0.000 0.000 0.217 200 A C 2.385 179.771 177.584 -0.331 0.000 1.175 200 A CA 1.295 53.038 52.037 -0.489 0.000 0.627 200 A CB -0.390 18.073 19.000 -0.894 0.000 0.815 200 A HN 0.319 nan 8.150 nan 0.000 0.443 201 R N -0.954 119.419 120.500 -0.211 0.000 2.115 201 R HA 0.052 4.393 4.340 0.000 0.000 0.230 201 R C 2.125 178.402 176.300 -0.038 0.000 1.111 201 R CA 1.202 57.246 56.100 -0.094 0.000 0.976 201 R CB -0.394 29.776 30.300 -0.216 0.000 0.870 201 R HN 0.573 nan 8.270 nan 0.000 0.445 202 L N 0.284 121.465 121.223 -0.069 0.000 2.109 202 L HA -0.095 4.245 4.340 0.000 0.000 0.207 202 L C 1.829 178.667 176.870 -0.053 0.000 1.086 202 L CA 0.967 55.795 54.840 -0.021 0.000 0.760 202 L CB 0.063 42.103 42.059 -0.032 0.000 0.910 202 L HN 0.161 nan 8.230 nan 0.000 0.437 203 L N -1.414 119.732 121.223 -0.127 0.000 2.269 203 L HA 0.043 4.383 4.340 0.000 0.000 0.200 203 L C 1.838 178.591 176.870 -0.195 0.000 1.069 203 L CA 1.620 56.366 54.840 -0.156 0.000 0.804 203 L CB 0.389 42.331 42.059 -0.196 0.000 0.987 203 L HN 0.229 nan 8.230 nan 0.000 0.468 204 V N -5.037 114.687 119.914 -0.316 0.000 3.562 204 V HA 0.429 4.549 4.120 0.000 0.000 0.270 204 V C -0.316 175.678 176.094 -0.165 0.000 1.418 204 V CA 0.079 62.181 62.300 -0.331 0.000 1.033 204 V CB 0.665 31.976 31.823 -0.854 0.000 0.820 204 V HN 0.305 nan 8.190 nan 0.000 0.441 205 D N 1.460 121.795 120.400 -0.108 0.000 2.365 205 D HA 0.353 4.993 4.640 0.000 0.000 0.235 205 D C -2.247 174.134 176.300 0.135 0.000 1.368 205 D CA -1.336 52.710 54.000 0.078 0.000 1.001 205 D CB 2.465 43.393 40.800 0.213 0.000 1.364 205 D HN 0.098 nan 8.370 nan 0.000 0.577 206 P HA 0.028 nan 4.420 nan 0.000 0.228 206 P C 0.876 178.428 177.300 0.421 0.000 1.151 206 P CA 0.599 63.855 63.100 0.260 0.000 0.770 206 P CB 0.443 32.262 31.700 0.199 0.000 0.786 207 G N -1.564 107.428 108.800 0.320 0.000 3.377 207 G HA2 0.068 4.028 3.960 0.000 0.000 0.257 207 G HA3 0.068 4.028 3.960 0.000 0.000 0.257 207 G C -0.204 174.855 174.900 0.265 0.000 1.038 207 G CA -0.356 44.952 45.100 0.347 0.000 0.809 207 G HN 0.090 nan 8.290 nan 0.000 0.526 208 F N 2.579 122.583 119.950 0.089 0.000 2.548 208 F HA 0.182 4.709 4.527 0.000 0.000 0.403 208 F C -1.851 173.975 175.800 0.044 0.000 1.004 208 F CA -1.439 56.582 58.000 0.035 0.000 1.177 208 F CB 0.694 39.672 39.000 -0.037 0.000 0.974 208 F HN -0.025 nan 8.300 nan 0.000 0.541 209 P HA 0.012 nan 4.420 nan 0.000 0.276 209 P C 0.242 177.505 177.300 -0.062 0.000 1.235 209 P CA -0.089 62.916 63.100 -0.159 0.000 0.772 209 P CB 0.451 32.017 31.700 -0.222 0.000 0.871 210 F N 4.696 124.650 119.950 0.007 0.000 2.171 210 F HA -0.151 4.376 4.527 0.000 0.000 0.300 210 F C 1.986 177.809 175.800 0.039 0.000 1.090 210 F CA 1.804 59.847 58.000 0.073 0.000 1.293 210 F CB -0.836 38.219 39.000 0.092 0.000 1.013 210 F HN 0.340 nan 8.300 nan 0.000 0.486 211 A N -0.072 122.639 122.820 -0.182 0.000 2.076 211 A HA -0.209 4.111 4.320 0.000 0.000 0.220 211 A C 2.012 179.430 177.584 -0.277 0.000 1.160 211 A CA 1.829 53.702 52.037 -0.275 0.000 0.653 211 A CB -0.862 18.088 19.000 -0.084 0.000 0.801 211 A HN 0.614 nan 8.150 nan 0.000 0.455 212 E N -0.648 119.399 120.200 -0.256 0.000 2.489 212 E HA 0.123 4.473 4.350 0.000 0.000 0.193 212 E C -0.637 175.909 176.600 -0.091 0.000 1.057 212 E CA -0.307 55.968 56.400 -0.207 0.000 0.866 212 E CB 0.311 29.806 29.700 -0.341 0.000 0.916 212 E HN 0.315 nan 8.360 nan 0.000 0.500 213 V N 2.695 122.540 119.914 -0.115 0.000 2.389 213 V HA 0.033 4.153 4.120 0.000 0.000 0.264 213 V C 0.168 176.193 176.094 -0.114 0.000 1.049 213 V CA -0.043 62.233 62.300 -0.040 0.000 0.932 213 V CB 0.851 32.659 31.823 -0.026 0.000 1.011 213 V HN 0.110 nan 8.190 nan 0.000 0.475 214 E N 4.042 124.210 120.200 -0.054 0.000 2.166 214 E HA 0.518 4.868 4.350 0.000 0.000 0.279 214 E C -0.010 176.569 176.600 -0.035 0.000 1.095 214 E CA -0.079 56.291 56.400 -0.050 0.000 0.888 214 E CB 1.099 30.787 29.700 -0.020 0.000 1.041 214 E HN 0.789 nan 8.360 nan 0.000 0.414 215 A N 4.227 127.019 122.820 -0.047 0.000 2.401 215 A HA 0.523 4.843 4.320 0.000 0.000 0.310 215 A C -0.922 176.656 177.584 -0.010 0.000 1.075 215 A CA -0.751 51.273 52.037 -0.023 0.000 0.746 215 A CB 1.385 20.367 19.000 -0.031 0.000 1.277 215 A HN 0.637 nan 8.150 nan 0.000 0.425 216 Q N 1.370 121.173 119.800 0.005 0.000 2.353 216 Q HA 0.632 4.972 4.340 0.000 0.000 0.275 216 Q C -0.095 175.916 176.000 0.019 0.000 1.029 216 Q CA -0.579 55.230 55.803 0.010 0.000 0.848 216 Q CB 1.475 30.219 28.738 0.010 0.000 1.390 216 Q HN 0.919 nan 8.270 nan 0.000 0.401 217 G N 1.315 110.129 108.800 0.023 0.000 2.666 217 G HA2 0.432 4.392 3.960 0.000 0.000 0.207 217 G HA3 0.432 4.392 3.960 0.000 0.000 0.207 217 G C 0.575 175.500 174.900 0.041 0.000 1.481 217 G CA -0.462 44.659 45.100 0.036 0.000 1.071 217 G HN 0.884 nan 8.290 nan 0.000 0.572 218 I N -2.336 118.276 120.570 0.070 0.000 3.941 218 I HA 0.468 4.638 4.170 0.000 0.000 0.335 218 I C 1.954 178.119 176.117 0.080 0.000 1.402 218 I CA 0.303 61.655 61.300 0.086 0.000 1.112 218 I CB 0.651 38.728 38.000 0.129 0.000 1.043 218 I HN 0.284 nan 8.210 nan 0.000 0.395 219 A N 2.072 124.907 122.820 0.024 0.000 2.024 219 A HA -0.121 4.199 4.320 0.000 0.000 0.220 219 A C 2.394 179.899 177.584 -0.131 0.000 1.164 219 A CA 1.394 53.377 52.037 -0.090 0.000 0.643 219 A CB -0.491 18.471 19.000 -0.063 0.000 0.806 219 A HN 0.563 nan 8.150 nan 0.000 0.451 220 R N -1.051 119.412 120.500 -0.061 0.000 2.276 220 R HA 0.258 4.598 4.340 0.000 0.000 0.196 220 R C -0.140 176.134 176.300 -0.043 0.000 0.961 220 R CA -0.190 55.876 56.100 -0.056 0.000 1.024 220 R CB -0.157 30.125 30.300 -0.030 0.000 0.940 220 R HN 0.417 nan 8.270 nan 0.000 0.480 221 L N 1.299 122.512 121.223 -0.017 0.000 2.436 221 L HA 0.182 4.522 4.340 0.000 0.000 0.265 221 L C 0.628 177.511 176.870 0.021 0.000 1.168 221 L CA 0.020 54.867 54.840 0.012 0.000 0.815 221 L CB 0.958 43.043 42.059 0.043 0.000 1.109 221 L HN 0.106 nan 8.230 nan 0.000 0.462 222 T N -1.854 112.712 114.554 0.020 0.000 2.864 222 T HA 0.389 4.739 4.350 0.000 0.000 0.299 222 T C -2.428 172.284 174.700 0.020 0.000 1.166 222 T CA -1.662 60.454 62.100 0.027 0.000 1.007 222 T CB 2.026 70.895 68.868 0.003 0.000 1.219 222 T HN 0.170 nan 8.240 nan 0.000 0.506 223 P HA -0.057 nan 4.420 nan 0.000 0.215 223 P C 1.086 178.383 177.300 -0.005 0.000 1.153 223 P CA 1.193 64.294 63.100 0.003 0.000 0.853 223 P CB 0.051 31.753 31.700 0.003 0.000 0.788 224 E N -0.712 119.486 120.200 -0.003 0.000 2.085 224 E HA -0.126 4.224 4.350 0.000 0.000 0.194 224 E C 2.028 178.622 176.600 -0.010 0.000 0.994 224 E CA 0.912 57.307 56.400 -0.007 0.000 0.801 224 E CB -1.476 28.220 29.700 -0.006 0.000 0.743 224 E HN 0.034 nan 8.360 nan 0.000 0.453 225 V N 0.820 120.729 119.914 -0.009 0.000 2.343 225 V HA -0.221 3.899 4.120 0.000 0.000 0.247 225 V C 2.064 178.148 176.094 -0.017 0.000 1.051 225 V CA 1.248 63.541 62.300 -0.012 0.000 1.036 225 V CB -0.370 31.448 31.823 -0.010 0.000 0.654 225 V HN 0.297 nan 8.190 nan 0.000 0.451 226 L N -0.205 121.007 121.223 -0.018 0.000 2.201 226 L HA -0.119 4.221 4.340 0.000 0.000 0.212 226 L C 2.484 179.336 176.870 -0.030 0.000 1.105 226 L CA 1.681 56.504 54.840 -0.028 0.000 0.775 226 L CB -1.262 40.779 42.059 -0.031 0.000 0.913 226 L HN 0.424 nan 8.230 nan 0.000 0.440 227 Q N 0.313 120.099 119.800 -0.023 0.000 2.083 227 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 227 Q C 2.049 178.036 176.000 -0.021 0.000 0.969 227 Q CA 1.045 56.835 55.803 -0.022 0.000 0.838 227 Q CB 0.185 28.912 28.738 -0.018 0.000 0.900 227 Q HN 0.259 nan 8.270 nan 0.000 0.436 228 K N 0.457 120.846 120.400 -0.019 0.000 2.113 228 K HA -0.118 4.202 4.320 0.000 0.000 0.208 228 K C 1.932 178.519 176.600 -0.021 0.000 1.047 228 K CA 1.205 57.482 56.287 -0.017 0.000 0.928 228 K CB -0.486 32.005 32.500 -0.015 0.000 0.716 228 K HN 0.243 nan 8.250 nan 0.000 0.446 229 A N 1.274 124.079 122.820 -0.026 0.000 1.855 229 A HA -0.179 4.141 4.320 0.000 0.000 0.215 229 A C 2.110 179.673 177.584 -0.035 0.000 1.191 229 A CA 1.594 53.611 52.037 -0.033 0.000 0.613 229 A CB -0.534 18.440 19.000 -0.043 0.000 0.829 229 A HN 0.371 nan 8.150 nan 0.000 0.442 230 E N -0.438 119.740 120.200 -0.036 0.000 2.171 230 E HA -0.168 4.182 4.350 0.000 0.000 0.197 230 E C 2.186 178.770 176.600 -0.027 0.000 0.997 230 E CA 0.917 57.296 56.400 -0.035 0.000 0.810 230 E CB -0.247 29.433 29.700 -0.033 0.000 0.738 230 E HN 0.626 nan 8.360 nan 0.000 0.467 231 A N 0.943 123.750 122.820 -0.022 0.000 1.930 231 A HA -0.122 4.198 4.320 0.000 0.000 0.217 231 A C 1.879 179.454 177.584 -0.016 0.000 1.175 231 A CA 0.953 52.979 52.037 -0.017 0.000 0.627 231 A CB -0.154 18.837 19.000 -0.015 0.000 0.815 231 A HN 0.058 nan 8.150 nan 0.000 0.443 232 R N -1.005 119.484 120.500 -0.018 0.000 2.335 232 R HA 0.162 4.502 4.340 0.000 0.000 0.223 232 R C 1.015 177.304 176.300 -0.018 0.000 0.940 232 R CA 0.498 56.588 56.100 -0.016 0.000 1.086 232 R CB -0.259 30.031 30.300 -0.016 0.000 1.073 232 R HN 0.664 nan 8.270 nan 0.000 0.504 233 G N 1.779 110.566 108.800 -0.022 0.000 2.198 233 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 233 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 233 G C -0.158 174.721 174.900 -0.035 0.000 1.025 233 G CA 0.463 45.548 45.100 -0.025 0.000 0.769 233 G HN 0.420 nan 8.290 nan 0.000 0.507 234 E N -1.068 119.106 120.200 -0.044 0.000 2.303 234 E HA 0.827 5.177 4.350 0.000 0.000 0.254 234 E C 0.145 176.696 176.600 -0.082 0.000 0.979 234 E CA -1.141 55.221 56.400 -0.064 0.000 0.843 234 E CB 1.106 30.773 29.700 -0.054 0.000 1.245 234 E HN 0.087 nan 8.360 nan 0.000 0.413 235 R N 0.366 120.797 120.500 -0.115 0.000 2.584 235 R HA 0.397 4.737 4.340 0.000 0.000 0.276 235 R C -1.535 174.678 176.300 -0.146 0.000 1.046 235 R CA -0.715 55.310 56.100 -0.126 0.000 0.906 235 R CB 1.770 31.981 30.300 -0.148 0.000 1.215 235 R HN 0.284 nan 8.270 nan 0.000 0.449 236 V N 4.298 124.142 119.914 -0.116 0.000 2.394 236 V HA 0.594 4.714 4.120 0.000 0.000 0.282 236 V C 0.165 176.188 176.094 -0.118 0.000 1.031 236 V CA -0.662 61.573 62.300 -0.109 0.000 0.881 236 V CB 1.473 33.256 31.823 -0.067 0.000 0.982 236 V HN 0.457 nan 8.190 nan 0.000 0.451 237 R N 2.940 123.356 120.500 -0.139 0.000 2.740 237 R HA 0.509 4.849 4.340 0.000 0.000 0.273 237 R C -1.392 174.849 176.300 -0.098 0.000 0.998 237 R CA -1.062 54.959 56.100 -0.131 0.000 0.900 237 R CB 2.322 32.508 30.300 -0.190 0.000 1.223 237 R HN 0.563 nan 8.270 nan 0.000 0.466 238 L N 2.166 123.351 121.223 -0.063 0.000 2.283 238 L HA 0.305 4.645 4.340 0.000 0.000 0.287 238 L C -0.867 175.986 176.870 -0.029 0.000 1.073 238 L CA -0.112 54.711 54.840 -0.028 0.000 0.822 238 L CB 0.864 42.919 42.059 -0.007 0.000 1.186 238 L HN 0.267 nan 8.230 nan 0.000 0.436 239 V N 5.007 124.916 119.914 -0.008 0.000 2.483 239 V HA 0.735 4.855 4.120 0.000 0.000 0.295 239 V C 0.316 176.471 176.094 0.100 0.000 1.035 239 V CA -0.574 61.744 62.300 0.030 0.000 0.896 239 V CB 1.399 33.233 31.823 0.018 0.000 0.986 239 V HN 0.899 nan 8.190 nan 0.000 0.447 240 A N 3.663 126.549 122.820 0.109 0.000 2.249 240 A HA 0.767 5.088 4.320 0.000 0.000 0.314 240 A C 0.062 177.736 177.584 0.150 0.000 1.290 240 A CA -0.296 51.799 52.037 0.098 0.000 0.893 240 A CB 0.537 19.571 19.000 0.057 0.000 1.165 240 A HN 0.747 nan 8.150 nan 0.000 0.530 241 S N 1.240 117.024 115.700 0.140 0.000 2.503 241 S HA 0.691 5.161 4.470 0.000 0.000 0.301 241 S C -1.005 173.527 174.600 -0.113 0.000 1.087 241 S CA -0.472 57.803 58.200 0.126 0.000 1.042 241 S CB 1.503 64.975 63.200 0.453 0.000 1.043 241 S HN 0.801 nan 8.310 nan 0.000 0.489 242 L N 4.517 125.653 121.223 -0.146 0.000 2.404 242 L HA 0.844 5.184 4.340 0.000 0.000 0.272 242 L C -1.431 175.505 176.870 0.110 0.000 0.980 242 L CA -0.316 54.431 54.840 -0.156 0.000 0.836 242 L CB 0.532 42.464 42.059 -0.211 0.000 1.238 242 L HN 0.704 nan 8.230 nan 0.000 0.408 243 F N 2.062 122.186 119.950 0.291 0.000 2.877 243 F HA 0.895 5.422 4.527 0.000 0.000 0.319 243 F C -0.060 175.795 175.800 0.091 0.000 1.174 243 F CA -0.966 57.199 58.000 0.275 0.000 0.903 243 F CB 0.511 39.583 39.000 0.119 0.000 1.357 243 F HN 0.554 nan 8.300 nan 0.000 0.472 244 G N 0.121 109.099 108.800 0.296 0.000 2.395 244 G HA2 0.498 4.459 3.960 0.000 0.000 0.283 244 G HA3 0.498 4.459 3.960 0.000 0.000 0.283 244 G C -1.575 173.439 174.900 0.190 0.000 1.178 244 G CA -0.372 44.710 45.100 -0.029 0.000 0.837 244 G HN 0.860 nan 8.290 nan 0.000 0.518 245 E N 1.561 121.803 120.200 0.071 0.000 2.317 245 E HA 0.478 4.828 4.350 0.000 0.000 0.270 245 E C 0.631 177.235 176.600 0.007 0.000 0.899 245 E CA 0.146 56.603 56.400 0.095 0.000 0.814 245 E CB 0.850 30.653 29.700 0.171 0.000 1.296 245 E HN 1.164 nan 8.360 nan 0.000 0.404 246 G N 2.909 111.701 108.800 -0.013 0.000 2.531 246 G HA2 -0.311 3.650 3.960 0.000 0.000 0.274 246 G HA3 -0.311 3.650 3.960 0.000 0.000 0.274 246 G C 0.526 175.387 174.900 -0.065 0.000 1.159 246 G CA -0.136 44.947 45.100 -0.028 0.000 0.969 246 G HN 0.845 nan 8.290 nan 0.000 0.554 247 G N 0.242 109.003 108.800 -0.064 0.000 3.936 247 G HA2 0.587 4.547 3.960 0.000 0.000 0.296 247 G HA3 0.587 4.547 3.960 0.000 0.000 0.296 247 G C 0.402 175.233 174.900 -0.115 0.000 1.121 247 G CA 0.411 45.455 45.100 -0.094 0.000 0.899 247 G HN 0.637 nan 8.290 nan 0.000 0.542 248 R N -1.087 119.335 120.500 -0.129 0.000 2.808 248 R HA 0.373 4.713 4.340 0.000 0.000 0.272 248 R C -1.359 174.856 176.300 -0.142 0.000 0.995 248 R CA -0.947 55.100 56.100 -0.088 0.000 0.917 248 R CB 1.702 32.015 30.300 0.021 0.000 1.217 248 R HN 0.210 nan 8.270 nan 0.000 0.471 249 W N 2.187 123.555 121.300 0.113 0.000 2.304 249 W HA 0.277 4.937 4.660 0.000 0.000 0.313 249 W C 0.748 177.319 176.519 0.087 0.000 1.323 249 W CA -0.085 57.315 57.345 0.092 0.000 1.223 249 W CB 0.626 30.149 29.460 0.104 0.000 1.237 249 W HN 0.207 nan 8.180 nan 0.000 0.535 250 R N 2.981 123.570 120.500 0.149 0.000 2.393 250 R HA 0.762 5.102 4.340 0.000 0.000 0.310 250 R C -0.964 175.216 176.300 -0.199 0.000 0.968 250 R CA -0.589 55.481 56.100 -0.050 0.000 0.867 250 R CB 0.977 31.140 30.300 -0.228 0.000 1.124 250 R HN 0.530 nan 8.270 nan 0.000 0.450 251 A N 3.128 125.927 122.820 -0.036 0.000 2.330 251 A HA 0.799 5.119 4.320 0.000 0.000 0.313 251 A C -1.286 176.261 177.584 -0.062 0.000 1.124 251 A CA -0.449 51.534 52.037 -0.090 0.000 0.774 251 A CB 1.630 20.635 19.000 0.007 0.000 1.198 251 A HN 0.888 nan 8.150 nan 0.000 0.465 252 A N 1.708 124.477 122.820 -0.085 0.000 2.549 252 A HA 0.741 5.061 4.320 0.000 0.000 0.297 252 A C -1.361 176.241 177.584 0.030 0.000 1.061 252 A CA -0.453 51.574 52.037 -0.017 0.000 0.690 252 A CB 1.551 20.549 19.000 -0.002 0.000 1.287 252 A HN 1.270 nan 8.150 nan 0.000 0.402 253 V N 0.749 120.682 119.914 0.033 0.000 2.487 253 V HA 0.899 5.019 4.120 0.000 0.000 0.298 253 V C 0.160 176.281 176.094 0.046 0.000 1.028 253 V CA 0.468 62.795 62.300 0.045 0.000 0.860 253 V CB 1.195 33.035 31.823 0.028 0.000 0.991 253 V HN 2.021 nan 8.190 nan 0.000 0.427 254 A N 6.089 128.943 122.820 0.057 0.000 2.581 254 A HA 0.765 5.085 4.320 0.000 0.000 0.294 254 A C -3.367 174.241 177.584 0.041 0.000 1.035 254 A CA -1.071 50.995 52.037 0.048 0.000 0.684 254 A CB 1.464 20.499 19.000 0.058 0.000 1.282 254 A HN 0.549 nan 8.150 nan 0.000 0.417 255 P HA 0.381 nan 4.420 nan 0.000 0.266 255 P C -0.708 176.598 177.300 0.011 0.000 1.195 255 P CA 0.189 63.291 63.100 0.004 0.000 0.768 255 P CB 0.405 32.107 31.700 0.003 0.000 0.838 256 R N 2.597 123.083 120.500 -0.024 0.000 2.771 256 R HA 0.456 4.796 4.340 0.000 0.000 0.274 256 R C -0.262 175.991 176.300 -0.079 0.000 0.987 256 R CA -1.032 55.062 56.100 -0.009 0.000 0.908 256 R CB 1.744 32.053 30.300 0.015 0.000 1.213 256 R HN 0.429 nan 8.270 nan 0.000 0.468 257 R N 1.440 121.916 120.500 -0.040 0.000 2.229 257 R HA 0.502 4.842 4.340 0.000 0.000 0.328 257 R C -0.321 175.896 176.300 -0.138 0.000 1.009 257 R CA -0.279 55.776 56.100 -0.074 0.000 0.864 257 R CB 0.699 30.986 30.300 -0.021 0.000 1.085 257 R HN 0.310 nan 8.270 nan 0.000 0.453 258 L N 4.705 125.770 121.223 -0.263 0.000 2.346 258 L HA 0.516 4.856 4.340 0.000 0.000 0.274 258 L C -2.263 174.450 176.870 -0.261 0.000 1.007 258 L CA -2.741 51.837 54.840 -0.437 0.000 0.818 258 L CB 2.128 43.736 42.059 -0.751 0.000 1.284 258 L HN 0.295 nan 8.230 nan 0.000 0.424 259 P HA -0.039 nan 4.420 nan 0.000 0.265 259 P C 0.044 177.283 177.300 -0.102 0.000 1.193 259 P CA -0.123 62.932 63.100 -0.074 0.000 0.765 259 P CB 0.469 32.177 31.700 0.012 0.000 0.823 260 Q N 1.875 121.630 119.800 -0.075 0.000 2.364 260 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 260 Q C 0.163 176.127 176.000 -0.060 0.000 0.977 260 Q CA 1.489 57.247 55.803 -0.076 0.000 0.885 260 Q CB -0.316 28.388 28.738 -0.056 0.000 0.941 260 Q HN 0.391 nan 8.270 nan 0.000 0.464 261 D N -0.201 120.176 120.400 -0.039 0.000 2.379 261 D HA -0.011 4.629 4.640 0.000 0.000 0.208 261 D C 0.114 176.386 176.300 -0.047 0.000 1.065 261 D CA 0.070 54.051 54.000 -0.031 0.000 0.848 261 D CB -0.041 40.750 40.800 -0.014 0.000 0.949 261 D HN 0.321 nan 8.370 nan 0.000 0.509 262 H N 1.742 120.704 119.070 -0.179 0.000 2.972 262 H HA -0.010 4.546 4.556 0.000 0.000 0.343 262 H C -1.531 173.601 175.328 -0.327 0.000 1.054 262 H CA -0.794 55.091 56.048 -0.272 0.000 1.412 262 H CB 1.634 31.133 29.762 -0.438 0.000 1.385 262 H HN -0.200 nan 8.280 nan 0.000 0.600 263 P HA -0.200 nan 4.420 nan 0.000 0.216 263 P C 1.865 178.932 177.300 -0.388 0.000 1.157 263 P CA 1.454 64.229 63.100 -0.542 0.000 0.880 263 P CB 0.171 31.152 31.700 -1.197 0.000 0.791 264 L N -1.523 119.579 121.223 -0.203 0.000 2.083 264 L HA -0.182 4.158 4.340 0.000 0.000 0.209 264 L C 2.475 179.187 176.870 -0.264 0.000 1.083 264 L CA 1.569 56.236 54.840 -0.289 0.000 0.752 264 L CB -1.192 40.591 42.059 -0.460 0.000 0.899 264 L HN -0.031 nan 8.230 nan 0.000 0.433 265 A N 1.215 123.877 122.820 -0.264 0.000 1.902 265 A HA -0.198 4.122 4.320 0.000 0.000 0.217 265 A C 2.179 179.678 177.584 -0.142 0.000 1.181 265 A CA 1.812 53.717 52.037 -0.220 0.000 0.623 265 A CB -0.422 18.455 19.000 -0.205 0.000 0.818 265 A HN 0.575 nan 8.150 nan 0.000 0.443 266 R N -0.771 119.662 120.500 -0.111 0.000 2.393 266 R HA 0.577 4.917 4.340 0.000 0.000 0.244 266 R C 0.583 176.857 176.300 -0.042 0.000 0.920 266 R CA 0.335 56.396 56.100 -0.066 0.000 1.076 266 R CB -0.394 29.883 30.300 -0.039 0.000 1.119 266 R HN 0.284 nan 8.270 nan 0.000 0.524 267 A N 2.386 125.166 122.820 -0.066 0.000 2.565 267 A HA 0.022 4.342 4.320 0.000 0.000 0.237 267 A C -0.103 177.480 177.584 -0.001 0.000 1.053 267 A CA -0.047 51.977 52.037 -0.021 0.000 0.755 267 A CB 0.091 19.057 19.000 -0.056 0.000 0.980 267 A HN 0.399 nan 8.150 nan 0.000 0.506 268 R N 2.140 122.661 120.500 0.035 0.000 2.296 268 R HA 0.458 4.798 4.340 0.000 0.000 0.327 268 R C 0.787 177.100 176.300 0.021 0.000 1.137 268 R CA 0.868 56.984 56.100 0.027 0.000 1.020 268 R CB 0.071 30.396 30.300 0.042 0.000 1.110 268 R HN 1.468 nan 8.270 nan 0.000 0.499 269 G N 2.724 111.522 108.800 -0.004 0.000 2.610 269 G HA2 -0.245 3.715 3.960 0.000 0.000 0.304 269 G HA3 -0.245 3.715 3.960 0.000 0.000 0.304 269 G C -0.799 174.084 174.900 -0.028 0.000 1.309 269 G CA -0.998 44.090 45.100 -0.019 0.000 0.906 269 G HN 0.572 nan 8.290 nan 0.000 0.521 270 N N 0.190 118.870 118.700 -0.033 0.000 2.399 270 N HA 0.648 5.388 4.740 0.000 0.000 0.250 270 N C 0.403 175.906 175.510 -0.011 0.000 1.272 270 N CA 0.900 53.931 53.050 -0.032 0.000 0.928 270 N CB 1.303 39.771 38.487 -0.032 0.000 1.158 270 N HN 1.429 nan 8.380 nan 0.000 0.463 271 A N 0.215 123.028 122.820 -0.012 0.000 2.606 271 A HA 0.680 5.000 4.320 0.000 0.000 0.293 271 A C -1.986 175.613 177.584 0.026 0.000 1.082 271 A CA -0.508 51.537 52.037 0.013 0.000 0.685 271 A CB 1.117 20.124 19.000 0.012 0.000 1.284 271 A HN 0.482 nan 8.150 nan 0.000 0.408 272 L N 0.696 121.936 121.223 0.028 0.000 2.372 272 L HA 0.770 5.110 4.340 0.000 0.000 0.274 272 L C -1.550 175.432 176.870 0.185 0.000 0.988 272 L CA -0.268 54.602 54.840 0.050 0.000 0.833 272 L CB 1.187 43.183 42.059 -0.104 0.000 1.236 272 L HN 0.782 nan 8.230 nan 0.000 0.410 273 W N 6.338 127.720 121.300 0.136 0.000 2.573 273 W HA 0.778 5.439 4.660 0.000 0.000 0.326 273 W C -1.442 175.272 176.519 0.325 0.000 1.049 273 W CA -0.424 57.080 57.345 0.264 0.000 1.220 273 W CB 1.647 31.250 29.460 0.238 0.000 1.373 273 W HN 0.393 nan 8.180 nan 0.000 0.507 274 V N 6.088 125.836 119.914 -0.275 0.000 2.971 274 V HA 0.571 4.691 4.120 0.000 0.000 0.309 274 V C -0.690 175.005 176.094 -0.666 0.000 1.130 274 V CA -1.299 60.827 62.300 -0.290 0.000 0.964 274 V CB 2.308 34.159 31.823 0.045 0.000 1.029 274 V HN 0.499 nan 8.190 nan 0.000 0.427 275 R N 1.674 121.923 120.500 -0.418 0.000 2.476 275 R HA 0.854 5.194 4.340 0.000 0.000 0.305 275 R C -0.815 175.431 176.300 -0.091 0.000 0.965 275 R CA -0.341 55.589 56.100 -0.283 0.000 0.867 275 R CB 2.099 32.298 30.300 -0.168 0.000 1.176 275 R HN 0.936 nan 8.270 nan 0.000 0.447 276 A N 2.712 125.488 122.820 -0.074 0.000 2.566 276 A HA 0.627 4.947 4.320 0.000 0.000 0.292 276 A C -1.361 176.211 177.584 -0.019 0.000 1.112 276 A CA -0.804 51.216 52.037 -0.029 0.000 0.707 276 A CB 1.899 20.867 19.000 -0.053 0.000 1.302 276 A HN 0.684 nan 8.150 nan 0.000 0.409 277 R N 1.597 122.097 120.500 0.000 0.000 2.445 277 R HA 0.545 4.885 4.340 0.000 0.000 0.308 277 R C -2.263 174.034 176.300 -0.005 0.000 0.961 277 R CA -1.821 54.280 56.100 0.002 0.000 0.862 277 R CB 1.711 32.020 30.300 0.016 0.000 1.144 277 R HN 0.502 nan 8.270 nan 0.000 0.447 278 P HA -0.034 nan 4.420 nan 0.000 0.261 278 P C 1.061 178.350 177.300 -0.019 0.000 1.268 278 P CA 0.003 63.097 63.100 -0.010 0.000 0.833 278 P CB 0.298 31.994 31.700 -0.008 0.000 1.231 279 L N 0.555 121.757 121.223 -0.034 0.000 1.978 279 L HA -0.027 4.313 4.340 0.000 0.000 0.218 279 L C 1.324 178.172 176.870 -0.038 0.000 1.075 279 L CA 2.977 57.789 54.840 -0.046 0.000 0.767 279 L CB -1.286 40.727 42.059 -0.077 0.000 0.890 279 L HN 0.360 nan 8.230 nan 0.000 0.434 280 G N -1.566 107.209 108.800 -0.041 0.000 2.317 280 G HA2 -0.160 3.800 3.960 0.000 0.000 0.196 280 G HA3 -0.160 3.800 3.960 0.000 0.000 0.196 280 G C -0.751 174.108 174.900 -0.069 0.000 1.255 280 G CA 0.004 45.086 45.100 -0.030 0.000 1.243 280 G HN 0.574 nan 8.290 nan 0.000 0.535 281 E N 0.638 120.807 120.200 -0.053 0.000 2.133 281 E HA 0.668 5.018 4.350 0.000 0.000 0.274 281 E C -0.151 176.411 176.600 -0.062 0.000 0.930 281 E CA -0.187 56.137 56.400 -0.126 0.000 0.770 281 E CB 1.223 30.937 29.700 0.022 0.000 1.104 281 E HN 1.446 nan 8.360 nan 0.000 0.403 282 A N 3.867 126.624 122.820 -0.105 0.000 2.556 282 A HA 0.813 5.133 4.320 0.000 0.000 0.294 282 A C -1.464 176.294 177.584 0.290 0.000 1.091 282 A CA -0.730 51.357 52.037 0.082 0.000 0.704 282 A CB 0.935 19.983 19.000 0.079 0.000 1.300 282 A HN 0.683 nan 8.150 nan 0.000 0.406 283 F N -1.023 119.052 119.950 0.209 0.000 2.741 283 F HA 0.779 5.306 4.527 0.000 0.000 0.311 283 F C -1.532 174.203 175.800 -0.109 0.000 1.149 283 F CA -1.111 56.927 58.000 0.063 0.000 0.930 283 F CB 1.055 40.193 39.000 0.231 0.000 1.312 283 F HN 0.867 nan 8.300 nan 0.000 0.450 284 V N 0.771 120.620 119.914 -0.109 0.000 3.007 284 V HA 0.877 4.997 4.120 0.000 0.000 0.311 284 V C -1.414 174.701 176.094 0.034 0.000 1.120 284 V CA 0.178 62.369 62.300 -0.181 0.000 0.980 284 V CB 2.191 33.703 31.823 -0.520 0.000 1.033 284 V HN 1.310 nan 8.190 nan 0.000 0.429 285 T N 2.986 117.574 114.554 0.057 0.000 2.883 285 T HA 0.928 5.278 4.350 0.000 0.000 0.301 285 T C -0.434 174.287 174.700 0.035 0.000 1.158 285 T CA 0.297 62.441 62.100 0.073 0.000 1.007 285 T CB 1.480 70.438 68.868 0.150 0.000 1.186 285 T HN 1.935 nan 8.240 nan 0.000 0.499 286 G N 2.277 111.093 108.800 0.025 0.000 2.315 286 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 286 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 286 G C -3.318 171.591 174.900 0.015 0.000 1.300 286 G CA -0.761 44.353 45.100 0.024 0.000 0.843 286 G HN 0.653 nan 8.290 nan 0.000 0.527 287 P HA 0.215 nan 4.420 nan 0.000 0.266 287 P C 0.638 177.946 177.300 0.013 0.000 1.195 287 P CA 0.809 63.921 63.100 0.020 0.000 0.768 287 P CB 1.309 33.038 31.700 0.048 0.000 0.838 288 G N 0.913 109.709 108.800 -0.007 0.000 3.159 288 G HA2 0.482 4.442 3.960 0.000 0.000 0.232 288 G HA3 0.482 4.442 3.960 0.000 0.000 0.232 288 G C 0.213 175.127 174.900 0.022 0.000 1.116 288 G CA 0.434 45.533 45.100 -0.002 0.000 0.767 288 G HN 0.849 nan 8.290 nan 0.000 0.547 289 A N -1.432 121.418 122.820 0.050 0.000 2.557 289 A HA 0.925 5.245 4.320 0.000 0.000 0.292 289 A C -0.044 177.616 177.584 0.127 0.000 1.139 289 A CA -0.023 52.070 52.037 0.093 0.000 0.665 289 A CB 0.830 19.905 19.000 0.125 0.000 1.285 289 A HN 1.883 nan 8.150 nan 0.000 0.433 290 G N -1.960 106.910 108.800 0.116 0.000 2.742 290 G HA2 0.455 4.415 3.960 0.000 0.000 0.686 290 G HA3 0.455 4.415 3.960 0.000 0.000 0.686 290 G C 0.797 175.735 174.900 0.063 0.000 1.220 290 G CA 0.434 45.585 45.100 0.086 0.000 0.783 290 G HN 2.080 nan 8.290 nan 0.000 0.646 291 G N 0.385 109.210 108.800 0.042 0.000 2.459 291 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 291 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 291 G C 1.936 176.875 174.900 0.066 0.000 1.183 291 G CA 2.101 47.231 45.100 0.050 0.000 0.776 291 G HN 1.902 nan 8.290 nan 0.000 0.552 292 G N 0.839 109.670 108.800 0.051 0.000 2.408 292 G HA2 0.116 4.076 3.960 0.000 0.000 0.217 292 G HA3 0.116 4.076 3.960 0.000 0.000 0.217 292 G C 2.046 176.989 174.900 0.071 0.000 1.150 292 G CA 1.447 46.579 45.100 0.053 0.000 0.776 292 G HN 0.660 nan 8.290 nan 0.000 0.542 293 A N 0.413 123.276 122.820 0.071 0.000 1.902 293 A HA -0.004 4.316 4.320 0.000 0.000 0.217 293 A C 2.519 180.157 177.584 0.089 0.000 1.181 293 A CA 2.420 54.503 52.037 0.077 0.000 0.623 293 A CB -0.829 18.215 19.000 0.074 0.000 0.818 293 A HN 0.287 nan 8.150 nan 0.000 0.443 294 T N 0.118 114.726 114.554 0.090 0.000 2.857 294 T HA 0.093 4.443 4.350 0.000 0.000 0.266 294 T C 2.193 176.973 174.700 0.134 0.000 1.048 294 T CA 1.237 63.394 62.100 0.094 0.000 1.139 294 T CB -0.350 68.565 68.868 0.077 0.000 0.874 294 T HN 0.566 nan 8.240 nan 0.000 0.455 295 A N 1.113 124.031 122.820 0.165 0.000 1.972 295 A HA -0.063 4.257 4.320 0.000 0.000 0.219 295 A C 2.536 180.296 177.584 0.294 0.000 1.169 295 A CA 1.881 54.081 52.037 0.272 0.000 0.635 295 A CB -0.922 18.219 19.000 0.235 0.000 0.810 295 A HN 0.437 nan 8.150 nan 0.000 0.446 296 S N -0.534 115.285 115.700 0.198 0.000 2.382 296 S HA -0.043 4.427 4.470 0.000 0.000 0.228 296 S C 2.018 176.760 174.600 0.237 0.000 1.027 296 S CA 1.757 60.081 58.200 0.207 0.000 0.991 296 S CB -0.601 62.682 63.200 0.138 0.000 0.823 296 S HN 0.679 nan 8.310 nan 0.000 0.469 297 G N 1.373 110.283 108.800 0.183 0.000 2.402 297 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 297 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 297 G C 1.426 176.435 174.900 0.182 0.000 1.162 297 G CA 0.749 45.943 45.100 0.157 0.000 0.777 297 G HN 0.509 nan 8.290 nan 0.000 0.539 298 L N -0.909 120.433 121.223 0.197 0.000 2.046 298 L HA 0.008 4.348 4.340 0.000 0.000 0.208 298 L C 2.561 179.627 176.870 0.328 0.000 1.077 298 L CA 0.936 55.865 54.840 0.150 0.000 0.747 298 L CB -0.409 41.620 42.059 -0.051 0.000 0.896 298 L HN 0.197 nan 8.230 nan 0.000 0.432 299 F N 0.678 120.834 119.950 0.343 0.000 2.234 299 F HA -0.143 4.384 4.527 0.000 0.000 0.299 299 F C 2.407 178.301 175.800 0.156 0.000 1.087 299 F CA 0.891 59.069 58.000 0.297 0.000 1.340 299 F CB -0.253 38.863 39.000 0.193 0.000 1.031 299 F HN -0.010 nan 8.300 nan 0.000 0.500 300 A N -0.251 122.685 122.820 0.194 0.000 1.902 300 A HA -0.197 4.123 4.320 0.000 0.000 0.217 300 A C 1.979 179.576 177.584 0.022 0.000 1.181 300 A CA 2.028 54.117 52.037 0.088 0.000 0.623 300 A CB -0.881 18.207 19.000 0.146 0.000 0.818 300 A HN 0.361 nan 8.150 nan 0.000 0.443 301 D N -0.549 119.894 120.400 0.070 0.000 2.224 301 D HA -0.078 4.562 4.640 0.000 0.000 0.205 301 D C 1.866 178.069 176.300 -0.161 0.000 0.965 301 D CA 0.800 54.837 54.000 0.062 0.000 0.852 301 D CB -0.228 40.675 40.800 0.172 0.000 0.947 301 D HN 0.471 nan 8.370 nan 0.000 0.494 302 L N 0.154 121.264 121.223 -0.189 0.000 2.056 302 L HA -0.108 4.232 4.340 0.000 0.000 0.207 302 L C 2.166 178.832 176.870 -0.340 0.000 1.078 302 L CA 0.941 55.622 54.840 -0.265 0.000 0.749 302 L CB -0.084 41.836 42.059 -0.231 0.000 0.901 302 L HN -0.010 nan 8.230 nan 0.000 0.433 303 L N -0.340 120.608 121.223 -0.459 0.000 2.093 303 L HA -0.208 4.132 4.340 0.000 0.000 0.208 303 L C 2.810 179.487 176.870 -0.321 0.000 1.085 303 L CA 1.393 55.944 54.840 -0.481 0.000 0.755 303 L CB -0.564 41.288 42.059 -0.344 0.000 0.904 303 L HN 0.339 nan 8.230 nan 0.000 0.435 304 R N 0.265 120.674 120.500 -0.152 0.000 2.081 304 R HA -0.243 4.097 4.340 0.000 0.000 0.235 304 R C 2.414 178.692 176.300 -0.037 0.000 1.131 304 R CA 1.836 57.918 56.100 -0.030 0.000 0.960 304 R CB -0.459 29.900 30.300 0.097 0.000 0.856 304 R HN 0.283 nan 8.270 nan 0.000 0.436 305 F N 1.120 120.895 119.950 -0.291 0.000 2.102 305 F HA -0.114 4.413 4.527 0.000 0.000 0.298 305 F C 1.659 177.312 175.800 -0.246 0.000 1.105 305 F CA 1.404 59.218 58.000 -0.311 0.000 1.239 305 F CB -0.158 38.458 39.000 -0.641 0.000 0.991 305 F HN -0.009 nan 8.300 nan 0.000 0.474 306 L N 0.473 121.340 121.223 -0.592 0.000 2.265 306 L HA -0.177 4.164 4.340 0.000 0.000 0.215 306 L C 2.539 179.100 176.870 -0.516 0.000 1.117 306 L CA 1.276 55.658 54.840 -0.763 0.000 0.782 306 L CB -0.923 40.495 42.059 -1.068 0.000 0.914 306 L HN 0.389 nan 8.230 nan 0.000 0.441 307 S N -0.707 114.794 115.700 -0.331 0.000 2.561 307 S HA 0.084 4.554 4.470 0.000 0.000 0.225 307 S C 1.542 176.108 174.600 -0.056 0.000 0.977 307 S CA 0.457 58.651 58.200 -0.009 0.000 0.926 307 S CB 0.213 63.443 63.200 0.050 0.000 0.769 307 S HN 0.550 nan 8.310 nan 0.000 0.533 308 G N 0.316 109.008 108.800 -0.180 0.000 2.141 308 G HA2 -0.037 3.923 3.960 0.000 0.000 0.242 308 G HA3 -0.037 3.923 3.960 0.000 0.000 0.242 308 G C 0.121 174.988 174.900 -0.055 0.000 0.982 308 G CA -0.126 44.892 45.100 -0.136 0.000 0.662 308 G HN 1.282 nan 8.290 nan 0.000 0.527 309 A N 0.977 123.785 122.820 -0.019 0.000 2.309 309 A HA 0.842 5.162 4.320 0.000 0.000 0.298 309 A C -1.127 176.518 177.584 0.102 0.000 1.165 309 A CA -1.083 50.971 52.037 0.029 0.000 0.821 309 A CB 1.123 20.141 19.000 0.030 0.000 1.102 309 A HN 0.214 nan 8.150 nan 0.000 0.500 310 P HA 0.241 nan 4.420 nan 0.000 0.275 310 P C 0.657 177.732 177.300 -0.374 0.000 1.266 310 P CA 0.051 63.121 63.100 -0.049 0.000 0.793 310 P CB 0.504 32.164 31.700 -0.067 0.000 1.074 311 G N -0.467 107.830 108.800 -0.839 0.000 2.525 311 G HA2 0.099 4.059 3.960 0.000 0.000 0.276 311 G HA3 0.099 4.059 3.960 0.000 0.000 0.276 311 G C -0.702 173.797 174.900 -0.668 0.000 1.388 311 G CA -0.401 43.844 45.100 -1.425 0.000 1.050 311 G HN 0.560 nan 8.290 nan 0.000 0.520 312 H N -0.658 118.255 119.070 -0.261 0.000 2.800 312 H HA 0.345 4.901 4.556 0.000 0.000 0.291 312 H C 0.278 175.621 175.328 0.026 0.000 1.076 312 H CA -0.219 55.767 56.048 -0.103 0.000 1.452 312 H CB 0.583 30.223 29.762 -0.203 0.000 1.461 312 H HN 0.113 nan 8.280 nan 0.000 0.488 313 L N 5.797 127.070 121.223 0.084 0.000 2.375 313 L HA 0.369 4.709 4.340 0.000 0.000 0.271 313 L C -1.959 175.006 176.870 0.157 0.000 1.107 313 L CA -2.140 52.762 54.840 0.104 0.000 0.806 313 L CB 0.774 42.856 42.059 0.038 0.000 1.146 313 L HN 0.445 nan 8.230 nan 0.000 0.447 314 P HA 0.154 nan 4.420 nan 0.000 0.276 314 P C -0.809 176.566 177.300 0.124 0.000 1.261 314 P CA -0.518 62.719 63.100 0.228 0.000 0.800 314 P CB 0.574 32.486 31.700 0.353 0.000 1.066 315 A N 2.965 125.841 122.820 0.093 0.000 2.565 315 A HA 0.107 4.427 4.320 0.000 0.000 0.237 315 A C -1.029 176.591 177.584 0.059 0.000 1.053 315 A CA -0.426 51.641 52.037 0.050 0.000 0.755 315 A CB -1.053 17.961 19.000 0.023 0.000 0.980 315 A HN 0.489 nan 8.150 nan 0.000 0.506 316 P HA -0.092 nan 4.420 nan 0.000 0.225 316 P C 0.109 177.433 177.300 0.040 0.000 1.148 316 P CA 1.296 64.417 63.100 0.035 0.000 0.779 316 P CB -0.031 31.683 31.700 0.023 0.000 0.780 317 R N -2.575 117.955 120.500 0.049 0.000 2.728 317 R HA 0.686 5.026 4.340 0.000 0.000 0.274 317 R C -1.714 174.631 176.300 0.075 0.000 1.032 317 R CA -0.966 55.169 56.100 0.058 0.000 0.866 317 R CB 0.281 30.611 30.300 0.050 0.000 1.263 317 R HN -0.175 nan 8.270 nan 0.000 0.475 318 A N 1.986 124.862 122.820 0.093 0.000 2.301 318 A HA 0.720 5.040 4.320 0.000 0.000 0.298 318 A C -0.589 177.083 177.584 0.146 0.000 1.185 318 A CA -0.668 51.445 52.037 0.127 0.000 0.830 318 A CB 0.502 19.588 19.000 0.143 0.000 1.112 318 A HN 0.733 nan 8.150 nan 0.000 0.508 319 R N 3.223 123.846 120.500 0.205 0.000 2.673 319 R HA 0.618 4.958 4.340 0.000 0.000 0.281 319 R C -3.496 173.037 176.300 0.388 0.000 0.991 319 R CA -2.006 54.229 56.100 0.224 0.000 0.896 319 R CB 0.966 31.373 30.300 0.177 0.000 1.201 319 R HN 0.455 nan 8.270 nan 0.000 0.457 320 P HA 0.268 nan 4.420 nan 0.000 0.274 320 P C -2.382 174.904 177.300 -0.023 0.000 1.246 320 P CA -1.187 61.960 63.100 0.079 0.000 0.795 320 P CB 0.030 31.720 31.700 -0.016 0.000 1.006 321 P HA 0.142 nan 4.420 nan 0.000 0.272 321 P C 0.951 178.105 177.300 -0.242 0.000 1.223 321 P CA -0.127 62.546 63.100 -0.712 0.000 0.784 321 P CB 1.119 31.974 31.700 -1.408 0.000 0.923 322 L N 0.442 121.610 121.223 -0.091 0.000 2.034 322 L HA -0.012 4.328 4.340 0.000 0.000 0.203 322 L C 1.506 178.341 176.870 -0.059 0.000 1.074 322 L CA 1.401 56.221 54.840 -0.032 0.000 0.748 322 L CB -0.313 41.763 42.059 0.027 0.000 0.905 322 L HN 0.560 nan 8.230 nan 0.000 0.439 323 E N 0.048 120.212 120.200 -0.059 0.000 2.299 323 E HA 0.301 4.651 4.350 0.000 0.000 0.265 323 E C -0.868 175.684 176.600 -0.080 0.000 0.911 323 E CA -0.844 55.523 56.400 -0.055 0.000 0.789 323 E CB 1.739 31.426 29.700 -0.022 0.000 1.246 323 E HN -0.006 nan 8.360 nan 0.000 0.427 324 E N 1.163 121.319 120.200 -0.073 0.000 2.338 324 E HA 0.346 4.696 4.350 0.000 0.000 0.272 324 E C -0.311 176.229 176.600 -0.099 0.000 1.029 324 E CA -0.104 56.251 56.400 -0.074 0.000 0.872 324 E CB 0.909 30.569 29.700 -0.067 0.000 1.015 324 E HN 0.633 nan 8.360 nan 0.000 0.417 325 G N 1.524 110.237 108.800 -0.144 0.000 2.531 325 G HA2 0.601 4.561 3.960 0.000 0.000 0.313 325 G HA3 0.601 4.561 3.960 0.000 0.000 0.313 325 G C -0.770 173.775 174.900 -0.593 0.000 1.238 325 G CA -0.143 44.734 45.100 -0.371 0.000 0.994 325 G HN 0.720 nan 8.290 nan 0.000 0.493 326 S N 1.107 116.386 115.700 -0.702 0.000 2.673 326 S HA 0.673 5.143 4.470 0.000 0.000 0.256 326 S C -1.814 172.400 174.600 -0.644 0.000 1.141 326 S CA -1.138 56.721 58.200 -0.569 0.000 1.109 326 S CB 1.080 64.074 63.200 -0.343 0.000 1.101 326 S HN 0.584 nan 8.310 nan 0.000 0.471 327 P HA 0.162 nan 4.420 nan 0.000 0.271 327 P C -0.704 176.412 177.300 -0.308 0.000 1.238 327 P CA -0.160 62.787 63.100 -0.255 0.000 0.794 327 P CB 0.309 32.126 31.700 0.195 0.000 0.959 328 W N 0.093 121.343 121.300 -0.083 0.000 2.150 328 W HA 0.279 4.939 4.660 0.000 0.000 0.341 328 W C -1.734 174.739 176.519 -0.076 0.000 1.276 328 W CA -1.653 55.606 57.345 -0.145 0.000 1.238 328 W CB -1.171 28.156 29.460 -0.221 0.000 1.128 328 W HN 0.278 nan 8.180 nan 0.000 0.581 329 P HA 0.096 nan 4.420 nan 0.000 0.267 329 P C 0.418 177.766 177.300 0.080 0.000 1.209 329 P CA 0.105 63.253 63.100 0.081 0.000 0.763 329 P CB 0.374 32.107 31.700 0.056 0.000 0.816 330 G N 2.452 111.290 108.800 0.064 0.000 2.653 330 G HA2 0.332 4.292 3.960 0.000 0.000 0.265 330 G HA3 0.332 4.292 3.960 0.000 0.000 0.265 330 G C -0.065 174.851 174.900 0.027 0.000 1.237 330 G CA -0.498 44.633 45.100 0.052 0.000 0.946 330 G HN 0.333 nan 8.290 nan 0.000 0.522 331 V N 0.000 119.924 119.914 0.018 0.000 2.409 331 V HA 0.000 4.120 4.120 0.000 0.000 0.244 331 V CA 0.000 62.303 62.300 0.006 0.000 1.235 331 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 331 V HN 0.000 nan 8.190 nan 0.000 0.556