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 3i27_1_D DATA FIRST_RESID 16 DATA SEQUENCE TPVTPYYGPG HITFDWCGFG DSRSDcTNPQ SPMSLDIPQQ LcPKFSSKSS DATA SEQUENCE SSMFLSLHWN NHSSFVSYDY FNcGVEKVFY EGVNFSPRKQ YScWDEGVDG DATA SEQUENCE WIELKTRFYT KLYQMATTSR cIKLIQLQAP SSLPTLQAGV cRTNKQLPDN DATA SEQUENCE PRLALLSDTV PTSVQFVLPG SSGTTIcTKH LVPFcYLNHG cFTTGGScLP DATA SEQUENCE FGVSYVSDSF YYGYYDATPQ IGSTESHDYV cDYLFMEPGT YNASTVGKFL DATA SEQUENCE VYPTKSYcMD TMNITVPVQA VQSIWSEQYA SDDAIGQAcK APYcIFYNKT DATA SEQUENCE TPYTVTNGSD ANHGDDEVRM MMQGLLRNSS cISPQGSTPL ALYSTEMIYE DATA SEQUENCE PNYGScPQFY KLFDTSGNE 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.724 174.700 0.040 0.000 1.109 16 T CA 0.000 62.114 62.100 0.022 0.000 1.349 16 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 17 P HA 0.580 nan 4.420 nan 0.000 0.274 17 P C -0.782 176.530 177.300 0.020 0.000 1.260 17 P CA -0.394 62.745 63.100 0.064 0.000 0.793 17 P CB 0.373 32.072 31.700 -0.003 0.000 1.048 18 V N -4.346 115.588 119.914 0.035 0.000 3.078 18 V HA 0.702 4.822 4.120 0.000 0.000 0.311 18 V C -0.619 175.501 176.094 0.044 0.000 1.138 18 V CA -0.611 61.705 62.300 0.026 0.000 1.007 18 V CB 1.733 33.566 31.823 0.018 0.000 1.045 18 V HN 0.552 nan 8.190 nan 0.000 0.432 19 T N 3.627 118.207 114.554 0.044 0.000 2.786 19 T HA 0.593 4.944 4.350 0.000 0.000 0.283 19 T C -2.801 171.944 174.700 0.076 0.000 0.992 19 T CA -1.020 61.117 62.100 0.060 0.000 0.954 19 T CB 1.478 70.375 68.868 0.048 0.000 0.934 19 T HN 0.770 nan 8.240 nan 0.000 0.440 20 P HA 0.007 nan 4.420 nan 0.000 0.262 20 P C -1.156 176.206 177.300 0.103 0.000 1.182 20 P CA -0.161 62.990 63.100 0.085 0.000 0.761 20 P CB 0.143 31.894 31.700 0.085 0.000 0.795 21 Y N 3.924 124.222 120.300 -0.003 0.000 2.367 21 Y HA 0.269 4.819 4.550 0.000 0.000 0.342 21 Y C -0.243 175.647 175.900 -0.016 0.000 0.979 21 Y CA -0.956 57.136 58.100 -0.013 0.000 1.161 21 Y CB 0.181 38.604 38.460 -0.063 0.000 1.155 21 Y HN 0.339 nan 8.280 nan 0.000 0.503 22 Y N 6.217 126.179 120.300 -0.562 0.000 2.569 22 Y HA 0.439 4.989 4.550 0.001 0.000 0.332 22 Y C 0.446 176.101 175.900 -0.408 0.000 1.120 22 Y CA 1.087 58.969 58.100 -0.362 0.000 1.416 22 Y CB -0.145 38.137 38.460 -0.296 0.000 1.210 22 Y HN 0.869 nan 8.280 nan 0.000 0.528 23 G N 6.072 114.250 108.800 -1.037 0.000 2.359 23 G HA2 0.045 4.005 3.960 0.000 0.000 0.314 23 G HA3 0.045 4.005 3.960 0.000 0.000 0.314 23 G C -3.370 170.757 174.900 -1.288 0.000 1.364 23 G CA -1.175 43.251 45.100 -1.123 0.000 0.978 23 G HN 0.458 nan 8.290 nan 0.000 0.615 24 P HA 0.526 nan 4.420 nan 0.000 0.273 24 P C 0.482 177.565 177.300 -0.361 0.000 1.250 24 P CA 0.765 63.460 63.100 -0.676 0.000 0.793 24 P CB 1.534 33.046 31.700 -0.314 0.000 1.011 25 G N -0.268 108.386 108.800 -0.243 0.000 2.600 25 G HA2 0.624 4.584 3.960 0.000 0.000 0.293 25 G HA3 0.624 4.584 3.960 0.000 0.000 0.293 25 G C -1.984 172.761 174.900 -0.258 0.000 1.408 25 G CA -0.725 44.209 45.100 -0.277 0.000 0.782 25 G HN 0.914 nan 8.290 nan 0.000 0.482 26 H N -2.160 116.673 119.070 -0.394 0.000 2.974 26 H HA 0.650 5.206 4.556 0.001 0.000 0.366 26 H C -0.170 175.058 175.328 -0.167 0.000 1.155 26 H CA -1.029 54.817 56.048 -0.337 0.000 1.186 26 H CB 1.500 30.788 29.762 -0.790 0.000 1.799 26 H HN 0.316 nan 8.280 nan 0.000 0.541 27 I N 0.917 121.477 120.570 -0.016 0.000 2.927 27 I HA 0.035 4.205 4.170 0.000 0.000 0.268 27 I C 0.820 177.010 176.117 0.122 0.000 1.153 27 I CA 0.931 62.229 61.300 -0.004 0.000 1.459 27 I CB 0.364 38.414 38.000 0.083 0.000 1.149 27 I HN 0.822 nan 8.210 nan 0.000 0.443 28 T N -2.047 112.657 114.554 0.250 0.000 2.927 28 T HA 0.276 4.626 4.350 0.000 0.000 0.286 28 T C 0.640 175.575 174.700 0.391 0.000 1.040 28 T CA -0.703 61.554 62.100 0.261 0.000 1.010 28 T CB 1.490 70.416 68.868 0.097 0.000 1.177 28 T HN 0.200 nan 8.240 nan 0.000 0.546 29 F N -0.266 119.841 119.950 0.263 0.000 2.502 29 F HA 0.284 4.811 4.527 0.000 0.000 0.298 29 F C 0.745 176.635 175.800 0.151 0.000 1.111 29 F CA 0.066 58.196 58.000 0.217 0.000 1.445 29 F CB -0.400 38.668 39.000 0.113 0.000 1.081 29 F HN 0.455 nan 8.300 nan 0.000 0.558 30 D N 2.742 122.663 120.400 -0.799 0.000 2.639 30 D HA 0.085 4.725 4.640 0.000 0.000 0.233 30 D C -0.679 175.507 176.300 -0.191 0.000 1.161 30 D CA -0.376 53.183 54.000 -0.735 0.000 1.003 30 D CB -0.325 39.931 40.800 -0.906 0.000 1.034 30 D HN 0.476 nan 8.370 nan 0.000 0.514 31 W N 2.235 123.362 121.300 -0.289 0.000 2.975 31 W HA 0.646 5.306 4.660 0.001 0.000 0.342 31 W C -1.186 175.166 176.519 -0.278 0.000 1.168 31 W CA -1.290 55.922 57.345 -0.223 0.000 1.141 31 W CB 0.189 29.548 29.460 -0.168 0.000 1.445 31 W HN 0.231 nan 8.180 nan 0.000 0.560 32 C N 0.164 119.271 119.300 -0.322 0.000 3.241 32 C HA 0.981 5.441 4.460 0.000 0.000 0.312 32 C C -0.002 174.577 174.990 -0.686 0.000 1.350 32 C CA -0.119 58.445 59.018 -0.757 0.000 1.415 32 C CB 1.483 28.828 27.740 -0.658 0.000 1.770 32 C HN 1.164 nan 8.230 nan 0.000 0.466 33 G N 0.088 108.176 108.800 -1.186 0.000 2.498 33 G HA2 0.823 4.783 3.960 0.000 0.000 0.312 33 G HA3 0.823 4.783 3.960 0.000 0.000 0.312 33 G C -1.775 172.472 174.900 -1.088 0.000 1.230 33 G CA -0.578 43.656 45.100 -1.444 0.000 0.968 33 G HN 0.674 nan 8.290 nan 0.000 0.481 34 F N 0.053 119.860 119.950 -0.238 0.000 2.518 34 F HA 0.739 5.266 4.527 0.000 0.000 0.323 34 F C 0.681 176.786 175.800 0.508 0.000 1.129 34 F CA -0.235 57.871 58.000 0.177 0.000 0.920 34 F CB 2.748 41.725 39.000 -0.038 0.000 1.160 34 F HN 0.828 nan 8.300 nan 0.000 0.440 35 G N 1.494 110.767 108.800 0.789 0.000 2.815 35 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 35 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 35 G C -1.872 173.306 174.900 0.463 0.000 1.277 35 G CA -0.600 44.849 45.100 0.583 0.000 0.795 35 G HN 0.513 nan 8.290 nan 0.000 0.528 36 D N -2.445 118.088 120.400 0.222 0.000 3.035 36 D HA 0.373 5.013 4.640 0.000 0.000 0.248 36 D C 1.905 178.247 176.300 0.070 0.000 1.260 36 D CA 0.761 54.845 54.000 0.141 0.000 1.058 36 D CB -0.128 40.717 40.800 0.076 0.000 1.262 36 D HN 0.578 nan 8.370 nan 0.000 0.633 37 S N -0.556 115.190 115.700 0.077 0.000 2.387 37 S HA -0.249 4.221 4.470 0.000 0.000 0.230 37 S C 1.636 176.319 174.600 0.139 0.000 1.035 37 S CA 1.043 59.314 58.200 0.118 0.000 1.014 37 S CB -0.667 62.688 63.200 0.258 0.000 0.836 37 S HN 0.430 nan 8.310 nan 0.000 0.466 38 R N 1.626 122.205 120.500 0.132 0.000 2.339 38 R HA 0.138 4.479 4.340 0.000 0.000 0.199 38 R C 1.048 177.407 176.300 0.098 0.000 1.018 38 R CA 0.895 57.101 56.100 0.177 0.000 1.036 38 R CB -0.101 30.327 30.300 0.214 0.000 0.899 38 R HN 0.690 nan 8.270 nan 0.000 0.473 39 S N -1.461 114.243 115.700 0.007 0.000 3.021 39 S HA 0.094 4.564 4.470 0.000 0.000 0.252 39 S C -0.653 173.895 174.600 -0.086 0.000 0.996 39 S CA -0.809 57.296 58.200 -0.160 0.000 1.084 39 S CB 0.487 63.392 63.200 -0.491 0.000 1.021 39 S HN -0.004 nan 8.310 nan 0.000 0.566 40 D N 0.831 121.217 120.400 -0.022 0.000 2.441 40 D HA 0.394 5.035 4.640 0.000 0.000 0.231 40 D C 0.567 176.855 176.300 -0.020 0.000 1.073 40 D CA -0.584 53.402 54.000 -0.024 0.000 0.850 40 D CB 1.017 41.793 40.800 -0.041 0.000 1.062 40 D HN 0.137 nan 8.370 nan 0.000 0.524 41 c N 2.138 120.728 118.600 -0.016 0.000 2.472 41 c HA -0.056 4.514 4.570 0.000 0.000 0.278 41 c C 2.399 176.481 174.090 -0.014 0.000 1.447 41 c CA 1.362 57.685 56.329 -0.011 0.000 1.773 41 c CB -1.220 41.288 42.510 -0.003 0.000 1.793 41 c HN 0.803 nan 8.230 nan 0.000 0.544 42 T N -1.694 112.847 114.554 -0.022 0.000 3.088 42 T HA -0.063 4.287 4.350 0.000 0.000 0.259 42 T C 0.696 175.378 174.700 -0.029 0.000 1.122 42 T CA 0.263 62.349 62.100 -0.024 0.000 1.095 42 T CB -0.519 68.331 68.868 -0.030 0.000 0.930 42 T HN 0.541 nan 8.240 nan 0.000 0.508 43 N N 3.233 121.913 118.700 -0.033 0.000 2.411 43 N HA 0.014 4.755 4.740 0.000 0.000 0.261 43 N C -1.309 174.180 175.510 -0.035 0.000 1.248 43 N CA -1.039 51.987 53.050 -0.039 0.000 0.885 43 N CB 1.472 39.935 38.487 -0.041 0.000 1.062 43 N HN 0.139 nan 8.380 nan 0.000 0.471 44 P HA -0.153 nan 4.420 nan 0.000 0.218 44 P C 0.582 177.866 177.300 -0.028 0.000 1.148 44 P CA 1.274 64.356 63.100 -0.029 0.000 0.822 44 P CB 0.352 32.034 31.700 -0.030 0.000 0.784 45 Q N -0.181 119.594 119.800 -0.041 0.000 2.482 45 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 45 Q C 0.960 176.950 176.000 -0.016 0.000 0.961 45 Q CA 0.228 56.011 55.803 -0.034 0.000 0.945 45 Q CB -0.627 28.074 28.738 -0.060 0.000 1.012 45 Q HN 0.188 nan 8.270 nan 0.000 0.515 46 S N 2.415 118.107 115.700 -0.013 0.000 2.562 46 S HA 0.121 4.591 4.470 0.000 0.000 0.281 46 S C -1.482 173.121 174.600 0.004 0.000 1.333 46 S CA -1.036 57.164 58.200 0.000 0.000 1.052 46 S CB 0.763 63.962 63.200 -0.003 0.000 0.884 46 S HN 0.083 nan 8.310 nan 0.000 0.506 47 P HA 0.138 nan 4.420 nan 0.000 0.261 47 P C 0.943 178.261 177.300 0.031 0.000 1.268 47 P CA 0.030 63.141 63.100 0.018 0.000 0.833 47 P CB 0.164 31.874 31.700 0.016 0.000 1.231 48 M N 0.523 120.141 119.600 0.030 0.000 2.374 48 M HA -0.033 4.447 4.480 0.000 0.000 0.264 48 M C 1.674 178.019 176.300 0.075 0.000 1.067 48 M CA 1.322 56.648 55.300 0.045 0.000 1.103 48 M CB -1.459 31.162 32.600 0.034 0.000 1.402 48 M HN 0.051 nan 8.290 nan 0.000 0.444 49 S N -0.770 114.970 115.700 0.066 0.000 2.575 49 S HA 0.248 4.718 4.470 0.000 0.000 0.215 49 S C 0.725 175.432 174.600 0.178 0.000 0.966 49 S CA -0.320 57.948 58.200 0.114 0.000 0.911 49 S CB -0.361 62.830 63.200 -0.016 0.000 0.780 49 S HN 0.327 nan 8.310 nan 0.000 0.514 50 L N 1.783 123.075 121.223 0.115 0.000 2.375 50 L HA 0.398 4.738 4.340 0.000 0.000 0.271 50 L C 0.475 177.416 176.870 0.118 0.000 1.107 50 L CA -0.479 54.421 54.840 0.100 0.000 0.806 50 L CB 0.748 42.831 42.059 0.039 0.000 1.146 50 L HN 0.035 nan 8.230 nan 0.000 0.447 51 D N 1.345 121.823 120.400 0.131 0.000 2.407 51 D HA 0.197 4.838 4.640 0.000 0.000 0.208 51 D C 0.261 176.562 176.300 0.002 0.000 1.083 51 D CA 0.257 54.315 54.000 0.096 0.000 0.844 51 D CB 0.468 41.395 40.800 0.211 0.000 0.967 51 D HN 0.399 nan 8.370 nan 0.000 0.506 52 I N -2.419 118.137 120.570 -0.023 0.000 2.822 52 I HA 0.573 4.743 4.170 0.000 0.000 0.312 52 I C -2.567 173.539 176.117 -0.019 0.000 1.011 52 I CA -2.681 58.585 61.300 -0.057 0.000 1.105 52 I CB 1.312 39.211 38.000 -0.169 0.000 1.291 52 I HN -0.403 nan 8.210 nan 0.000 0.474 53 P HA 0.040 nan 4.420 nan 0.000 0.268 53 P C 0.020 177.335 177.300 0.026 0.000 1.204 53 P CA 0.010 63.124 63.100 0.023 0.000 0.768 53 P CB 0.708 32.434 31.700 0.043 0.000 0.842 54 Q N 2.909 122.721 119.800 0.020 0.000 2.135 54 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 54 Q C 1.798 177.817 176.000 0.032 0.000 0.981 54 Q CA 1.509 57.323 55.803 0.018 0.000 0.856 54 Q CB -0.024 28.724 28.738 0.015 0.000 0.902 54 Q HN 0.543 nan 8.270 nan 0.000 0.425 55 Q N -0.396 119.430 119.800 0.044 0.000 2.439 55 Q HA -0.134 4.206 4.340 0.000 0.000 0.211 55 Q C 1.351 177.401 176.000 0.084 0.000 0.978 55 Q CA 0.897 56.733 55.803 0.055 0.000 0.897 55 Q CB -0.044 28.727 28.738 0.055 0.000 0.956 55 Q HN 0.445 nan 8.270 nan 0.000 0.483 56 L N -0.204 121.089 121.223 0.117 0.000 2.607 56 L HA 0.081 4.422 4.340 0.000 0.000 0.228 56 L C 2.010 178.994 176.870 0.189 0.000 1.123 56 L CA -0.504 54.456 54.840 0.200 0.000 0.890 56 L CB -0.074 42.193 42.059 0.346 0.000 1.103 56 L HN 0.331 nan 8.230 nan 0.000 0.468 57 c N 1.382 120.036 118.600 0.091 0.000 2.391 57 c HA -0.125 4.446 4.570 0.000 0.000 0.276 57 c C 0.303 174.441 174.090 0.081 0.000 1.217 57 c CA 0.960 57.331 56.329 0.070 0.000 1.766 57 c CB -1.305 41.218 42.510 0.022 0.000 2.046 57 c HN 0.385 nan 8.230 nan 0.000 0.475 58 P HA -0.108 nan 4.420 nan 0.000 0.219 58 P C 1.286 178.511 177.300 -0.124 0.000 1.146 58 P CA 1.406 64.484 63.100 -0.037 0.000 0.808 58 P CB -0.194 31.479 31.700 -0.046 0.000 0.779 59 K N -1.768 118.533 120.400 -0.165 0.000 2.365 59 K HA 0.090 4.411 4.320 0.000 0.000 0.197 59 K C 0.533 176.826 176.600 -0.512 0.000 1.042 59 K CA 0.308 56.294 56.287 -0.502 0.000 0.987 59 K CB -0.275 31.660 32.500 -0.941 0.000 0.779 59 K HN 0.241 nan 8.250 nan 0.000 0.484 60 F N 0.474 120.257 119.950 -0.278 0.000 2.397 60 F HA 0.191 4.718 4.527 0.000 0.000 0.331 60 F C 0.739 176.453 175.800 -0.143 0.000 1.090 60 F CA -0.719 57.166 58.000 -0.193 0.000 1.065 60 F CB 1.653 40.636 39.000 -0.028 0.000 1.184 60 F HN -0.334 nan 8.300 nan 0.000 0.499 61 S N 2.346 118.048 115.700 0.004 0.000 2.461 61 S HA 0.655 5.125 4.470 0.000 0.000 0.322 61 S C -0.879 174.000 174.600 0.465 0.000 1.063 61 S CA -0.213 58.112 58.200 0.208 0.000 1.120 61 S CB -0.085 63.215 63.200 0.167 0.000 0.968 61 S HN 0.582 nan 8.310 nan 0.000 0.467 62 S N 3.458 119.323 115.700 0.274 0.000 2.546 62 S HA 0.677 5.147 4.470 0.000 0.000 0.274 62 S C -1.320 173.053 174.600 -0.378 0.000 1.121 62 S CA -0.881 57.403 58.200 0.141 0.000 0.887 62 S CB 1.872 65.183 63.200 0.185 0.000 1.094 62 S HN 0.625 nan 8.310 nan 0.000 0.474 63 K N 1.291 121.452 120.400 -0.399 0.000 2.553 63 K HA 0.481 4.801 4.320 0.000 0.000 0.250 63 K C -0.846 175.664 176.600 -0.150 0.000 0.953 63 K CA -0.275 55.703 56.287 -0.516 0.000 0.800 63 K CB 1.410 33.293 32.500 -1.029 0.000 1.243 63 K HN 0.559 nan 8.250 nan 0.000 0.435 64 S N 2.359 118.003 115.700 -0.093 0.000 2.593 64 S HA 0.012 4.482 4.470 0.000 0.000 0.300 64 S C 0.231 174.848 174.600 0.029 0.000 1.267 64 S CA 1.061 59.261 58.200 -0.001 0.000 1.065 64 S CB 0.031 63.224 63.200 -0.012 0.000 0.807 64 S HN 0.786 nan 8.310 nan 0.000 0.499 65 S N 0.353 116.102 115.700 0.082 0.000 2.929 65 S HA -0.178 4.292 4.470 0.000 0.000 0.271 65 S C 0.414 175.087 174.600 0.122 0.000 1.295 65 S CA 1.294 59.551 58.200 0.094 0.000 1.277 65 S CB -1.146 62.088 63.200 0.056 0.000 1.557 65 S HN 0.786 nan 8.310 nan 0.000 0.666 66 S N 0.549 116.344 115.700 0.159 0.000 2.722 66 S HA 0.820 5.290 4.470 0.000 0.000 0.292 66 S C -0.122 174.713 174.600 0.392 0.000 1.135 66 S CA 0.330 58.699 58.200 0.280 0.000 1.003 66 S CB 1.655 65.038 63.200 0.306 0.000 1.067 66 S HN 0.906 nan 8.310 nan 0.000 0.546 67 S N 1.785 117.783 115.700 0.497 0.000 2.651 67 S HA 0.437 4.907 4.470 0.000 0.000 0.279 67 S C 0.739 175.623 174.600 0.473 0.000 1.148 67 S CA -0.830 57.670 58.200 0.500 0.000 0.837 67 S CB 0.904 64.377 63.200 0.455 0.000 1.138 67 S HN 0.660 nan 8.310 nan 0.000 0.478 68 M N 0.295 120.034 119.600 0.232 0.000 2.229 68 M HA 0.074 4.554 4.480 0.000 0.000 0.264 68 M C 1.632 177.994 176.300 0.103 0.000 1.063 68 M CA 1.539 56.898 55.300 0.098 0.000 1.114 68 M CB -0.503 32.097 32.600 -0.000 0.000 1.387 68 M HN 0.775 nan 8.290 nan 0.000 0.420 69 F N 1.269 121.116 119.950 -0.171 0.000 2.084 69 F HA -0.150 4.377 4.527 0.001 0.000 0.296 69 F C 2.046 177.760 175.800 -0.143 0.000 1.111 69 F CA 1.368 58.981 58.000 -0.645 0.000 1.224 69 F CB -0.513 38.293 39.000 -0.323 0.000 0.991 69 F HN -0.047 nan 8.300 nan 0.000 0.471 70 L N -0.505 120.815 121.223 0.162 0.000 2.013 70 L HA -0.269 4.072 4.340 0.000 0.000 0.212 70 L C 2.373 179.420 176.870 0.295 0.000 1.073 70 L CA 2.110 57.135 54.840 0.307 0.000 0.753 70 L CB -0.642 41.681 42.059 0.439 0.000 0.890 70 L HN 0.131 nan 8.230 nan 0.000 0.432 71 S N -0.348 115.507 115.700 0.258 0.000 2.428 71 S HA -0.132 4.339 4.470 0.000 0.000 0.230 71 S C 1.669 176.268 174.600 -0.001 0.000 1.014 71 S CA 1.090 59.428 58.200 0.229 0.000 0.957 71 S CB -0.271 63.175 63.200 0.409 0.000 0.784 71 S HN 0.385 nan 8.310 nan 0.000 0.499 72 L N 1.580 122.703 121.223 -0.166 0.000 2.017 72 L HA -0.119 4.222 4.340 0.000 0.000 0.208 72 L C 2.045 178.619 176.870 -0.494 0.000 1.073 72 L CA 1.988 56.590 54.840 -0.398 0.000 0.745 72 L CB -0.575 41.153 42.059 -0.551 0.000 0.894 72 L HN 0.330 nan 8.230 nan 0.000 0.432 73 H N -2.340 116.449 119.070 -0.468 0.000 2.465 73 H HA 0.069 4.625 4.556 0.000 0.000 0.289 73 H C -0.132 174.708 175.328 -0.813 0.000 1.022 73 H CA 0.574 56.148 56.048 -0.790 0.000 1.340 73 H CB 0.130 29.036 29.762 -1.425 0.000 1.437 73 H HN 0.291 nan 8.280 nan 0.000 0.539 74 W N 1.563 122.795 121.300 -0.112 0.000 2.761 74 W HA 0.251 4.911 4.660 0.000 0.000 0.340 74 W C 0.135 176.629 176.519 -0.041 0.000 1.072 74 W CA -0.769 56.515 57.345 -0.102 0.000 1.215 74 W CB 1.056 30.384 29.460 -0.220 0.000 1.420 74 W HN -0.061 nan 8.180 nan 0.000 0.519 75 N N 1.204 119.997 118.700 0.155 0.000 2.381 75 N HA 0.127 4.867 4.740 0.000 0.000 0.289 75 N C -0.068 175.408 175.510 -0.055 0.000 1.288 75 N CA -0.206 52.853 53.050 0.015 0.000 0.960 75 N CB 0.074 38.516 38.487 -0.075 0.000 1.116 75 N HN 0.255 nan 8.380 nan 0.000 0.557 76 N N 1.056 119.649 118.700 -0.179 0.000 2.497 76 N HA 0.135 4.875 4.740 0.000 0.000 0.271 76 N C -0.519 174.707 175.510 -0.473 0.000 1.142 76 N CA 0.445 53.405 53.050 -0.151 0.000 0.965 76 N CB 0.311 38.753 38.487 -0.075 0.000 1.077 76 N HN 0.387 nan 8.380 nan 0.000 0.462 77 H N -1.226 117.922 119.070 0.129 0.000 2.966 77 H HA 0.166 4.722 4.556 0.001 0.000 0.330 77 H C -0.426 174.983 175.328 0.134 0.000 1.292 77 H CA -0.681 55.433 56.048 0.111 0.000 1.127 77 H CB 1.028 30.838 29.762 0.079 0.000 1.863 77 H HN 0.401 nan 8.280 nan 0.000 0.543 78 S N 0.540 116.382 115.700 0.237 0.000 2.544 78 S HA 0.032 4.503 4.470 0.000 0.000 0.290 78 S C 0.999 175.679 174.600 0.134 0.000 1.276 78 S CA 1.122 59.400 58.200 0.130 0.000 1.075 78 S CB 0.061 63.310 63.200 0.081 0.000 0.849 78 S HN 0.773 nan 8.310 nan 0.000 0.494 79 S N 2.653 118.355 115.700 0.004 0.000 2.765 79 S HA -0.173 4.297 4.470 0.000 0.000 0.266 79 S C -0.452 173.856 174.600 -0.487 0.000 1.302 79 S CA 1.057 59.131 58.200 -0.210 0.000 1.274 79 S CB -1.877 61.173 63.200 -0.250 0.000 1.559 79 S HN 0.773 nan 8.310 nan 0.000 0.658 80 F N 1.315 121.219 119.950 -0.078 0.000 2.610 80 F HA 0.509 5.037 4.527 0.000 0.000 0.355 80 F C -0.112 175.695 175.800 0.012 0.000 1.140 80 F CA -0.673 57.281 58.000 -0.078 0.000 1.037 80 F CB 1.867 40.806 39.000 -0.102 0.000 1.287 80 F HN -0.064 nan 8.300 nan 0.000 0.457 81 V N 2.701 122.700 119.914 0.140 0.000 2.320 81 V HA 0.281 4.401 4.120 0.000 0.000 0.265 81 V C 0.219 176.434 176.094 0.201 0.000 1.048 81 V CA -0.308 62.073 62.300 0.135 0.000 0.865 81 V CB 1.001 32.872 31.823 0.080 0.000 1.043 81 V HN 0.717 nan 8.190 nan 0.000 0.474 82 S N 5.192 121.014 115.700 0.204 0.000 2.541 82 S HA 0.654 5.124 4.470 0.000 0.000 0.283 82 S C -1.063 173.682 174.600 0.243 0.000 1.196 82 S CA -0.386 57.955 58.200 0.235 0.000 1.062 82 S CB 0.727 64.033 63.200 0.177 0.000 1.009 82 S HN 0.652 nan 8.310 nan 0.000 0.502 83 Y N 2.301 122.650 120.300 0.081 0.000 2.457 83 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 83 Y C -0.973 174.923 175.900 -0.007 0.000 0.994 83 Y CA -0.960 57.112 58.100 -0.047 0.000 1.031 83 Y CB 1.477 39.775 38.460 -0.271 0.000 1.246 83 Y HN 0.535 nan 8.280 nan 0.000 0.449 84 D N 5.501 125.586 120.400 -0.525 0.000 2.558 84 D HA 0.108 4.748 4.640 0.000 0.000 0.221 84 D C -0.884 175.082 176.300 -0.556 0.000 1.143 84 D CA 0.364 54.130 54.000 -0.390 0.000 1.010 84 D CB -0.581 40.084 40.800 -0.224 0.000 1.068 84 D HN 0.371 nan 8.370 nan 0.000 0.511 85 Y N 1.136 121.277 120.300 -0.264 0.000 2.904 85 Y HA 0.038 4.588 4.550 0.001 0.000 0.336 85 Y C 0.324 176.423 175.900 0.331 0.000 1.263 85 Y CA 0.534 58.720 58.100 0.142 0.000 1.547 85 Y CB 0.187 38.965 38.460 0.529 0.000 1.272 85 Y HN 0.191 nan 8.280 nan 0.000 0.596 86 F N 4.496 124.648 119.950 0.336 0.000 2.767 86 F HA 0.422 4.949 4.527 0.000 0.000 0.341 86 F C -1.759 174.138 175.800 0.162 0.000 1.192 86 F CA -1.309 56.834 58.000 0.239 0.000 1.127 86 F CB 0.737 39.777 39.000 0.067 0.000 1.388 86 F HN 0.575 nan 8.300 nan 0.000 0.574 87 N N 3.553 122.320 118.700 0.111 0.000 2.823 87 N HA 0.635 5.375 4.740 0.000 0.000 0.251 87 N C -1.952 173.470 175.510 -0.146 0.000 1.392 87 N CA -0.098 52.714 53.050 -0.397 0.000 0.864 87 N CB 2.543 40.584 38.487 -0.744 0.000 1.481 87 N HN 0.624 nan 8.380 nan 0.000 0.508 88 c N 0.417 118.857 118.600 -0.267 0.000 2.396 88 c HA 0.987 5.557 4.570 0.000 0.000 0.321 88 c C 0.353 174.346 174.090 -0.162 0.000 1.233 88 c CA -0.621 55.642 56.329 -0.110 0.000 1.440 88 c CB 0.453 42.909 42.510 -0.090 0.000 2.110 88 c HN 0.727 nan 8.230 nan 0.000 0.473 89 G N 1.836 110.589 108.800 -0.079 0.000 2.691 89 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 89 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 89 G C 0.002 174.887 174.900 -0.024 0.000 1.471 89 G CA -0.329 44.710 45.100 -0.101 0.000 0.912 89 G HN 0.448 nan 8.290 nan 0.000 0.553 90 V N 0.437 120.324 119.914 -0.046 0.000 2.343 90 V HA -0.040 4.080 4.120 0.000 0.000 0.247 90 V C 1.279 177.373 176.094 0.000 0.000 1.051 90 V CA 1.895 64.179 62.300 -0.025 0.000 1.036 90 V CB -0.513 31.279 31.823 -0.052 0.000 0.654 90 V HN 0.682 nan 8.190 nan 0.000 0.451 91 E N -0.251 119.985 120.200 0.060 0.000 2.191 91 E HA 0.599 4.949 4.350 0.000 0.000 0.274 91 E C -0.789 175.926 176.600 0.192 0.000 0.948 91 E CA -0.519 55.961 56.400 0.133 0.000 0.802 91 E CB 1.518 31.361 29.700 0.239 0.000 1.137 91 E HN 0.354 nan 8.360 nan 0.000 0.397 92 K N 1.089 121.618 120.400 0.214 0.000 2.501 92 K HA 0.487 4.807 4.320 0.000 0.000 0.252 92 K C -1.459 175.275 176.600 0.223 0.000 0.934 92 K CA -0.744 55.653 56.287 0.183 0.000 0.797 92 K CB 2.483 35.113 32.500 0.217 0.000 1.270 92 K HN 0.151 nan 8.250 nan 0.000 0.431 93 V N 3.579 123.570 119.914 0.128 0.000 2.407 93 V HA 0.440 4.560 4.120 0.000 0.000 0.291 93 V C -1.090 175.133 176.094 0.214 0.000 1.018 93 V CA -0.763 61.680 62.300 0.238 0.000 0.842 93 V CB 0.613 32.585 31.823 0.248 0.000 0.996 93 V HN 0.582 nan 8.190 nan 0.000 0.426 94 F N 4.584 124.763 119.950 0.382 0.000 2.415 94 F HA 0.510 5.037 4.527 0.000 0.000 0.348 94 F C -0.283 175.828 175.800 0.519 0.000 1.119 94 F CA -0.441 57.839 58.000 0.465 0.000 1.069 94 F CB 1.405 40.644 39.000 0.398 0.000 1.124 94 F HN 0.526 nan 8.300 nan 0.000 0.472 95 Y N 3.981 124.615 120.300 0.556 0.000 2.513 95 Y HA 0.411 4.962 4.550 0.001 0.000 0.341 95 Y C -1.189 174.918 175.900 0.345 0.000 1.075 95 Y CA -1.113 57.228 58.100 0.402 0.000 1.190 95 Y CB -0.071 38.603 38.460 0.356 0.000 1.111 95 Y HN 0.714 nan 8.280 nan 0.000 0.644 96 E N -0.051 120.265 120.200 0.193 0.000 2.449 96 E HA 0.850 5.201 4.350 0.000 0.000 0.278 96 E C 0.251 176.876 176.600 0.043 0.000 1.059 96 E CA -0.668 55.769 56.400 0.061 0.000 0.854 96 E CB 1.118 30.974 29.700 0.261 0.000 1.465 96 E HN 0.394 nan 8.360 nan 0.000 0.462 97 G N -0.735 108.095 108.800 0.051 0.000 3.006 97 G HA2 -0.235 3.725 3.960 0.000 0.000 0.195 97 G HA3 -0.235 3.725 3.960 0.000 0.000 0.195 97 G C 0.900 175.809 174.900 0.015 0.000 1.034 97 G CA 0.080 45.209 45.100 0.048 0.000 0.807 97 G HN 0.844 nan 8.290 nan 0.000 0.469 98 V N 2.077 121.871 119.914 -0.201 0.000 2.490 98 V HA -0.085 4.035 4.120 0.000 0.000 0.250 98 V C 2.172 178.084 176.094 -0.303 0.000 1.061 98 V CA 2.671 64.691 62.300 -0.468 0.000 1.064 98 V CB -0.430 30.793 31.823 -1.001 0.000 0.670 98 V HN 0.482 nan 8.190 nan 0.000 0.461 99 N N -0.642 118.000 118.700 -0.098 0.000 2.609 99 N HA -0.063 4.678 4.740 0.000 0.000 0.190 99 N C -0.015 175.614 175.510 0.199 0.000 1.157 99 N CA 0.685 53.794 53.050 0.099 0.000 0.918 99 N CB -0.070 38.491 38.487 0.123 0.000 0.978 99 N HN 0.586 nan 8.380 nan 0.000 0.448 100 F N 1.214 121.253 119.950 0.149 0.000 2.552 100 F HA 0.241 4.768 4.527 0.000 0.000 0.369 100 F C -0.093 175.827 175.800 0.200 0.000 1.112 100 F CA -0.697 57.426 58.000 0.205 0.000 1.129 100 F CB 0.541 39.790 39.000 0.414 0.000 1.360 100 F HN -0.197 nan 8.300 nan 0.000 0.473 101 S N 3.685 119.407 115.700 0.037 0.000 2.697 101 S HA 0.607 5.077 4.470 0.000 0.000 0.289 101 S C -2.536 172.091 174.600 0.046 0.000 1.149 101 S CA -1.504 56.783 58.200 0.146 0.000 0.850 101 S CB 1.950 65.293 63.200 0.240 0.000 1.151 101 S HN 0.159 nan 8.310 nan 0.000 0.491 102 P HA -0.037 nan 4.420 nan 0.000 0.219 102 P C 1.523 178.837 177.300 0.023 0.000 1.146 102 P CA 0.817 63.965 63.100 0.080 0.000 0.808 102 P CB -0.051 31.718 31.700 0.116 0.000 0.779 103 R N 0.759 121.288 120.500 0.047 0.000 2.133 103 R HA -0.214 4.126 4.340 0.000 0.000 0.247 103 R C 2.112 178.312 176.300 -0.166 0.000 1.151 103 R CA 1.777 57.828 56.100 -0.082 0.000 0.971 103 R CB -0.376 29.784 30.300 -0.234 0.000 0.866 103 R HN 0.083 nan 8.270 nan 0.000 0.447 104 K N 0.354 120.640 120.400 -0.189 0.000 2.209 104 K HA -0.160 4.161 4.320 0.000 0.000 0.204 104 K C 0.246 176.723 176.600 -0.205 0.000 1.048 104 K CA 1.605 57.721 56.287 -0.284 0.000 0.940 104 K CB 0.165 32.371 32.500 -0.490 0.000 0.729 104 K HN 0.289 nan 8.250 nan 0.000 0.451 105 Q N -1.610 118.111 119.800 -0.132 0.000 2.481 105 Q HA -0.264 4.076 4.340 0.000 0.000 0.272 105 Q C -0.988 174.967 176.000 -0.075 0.000 1.157 105 Q CA 0.597 56.355 55.803 -0.075 0.000 0.935 105 Q CB -2.159 26.531 28.738 -0.079 0.000 1.338 105 Q HN 0.416 nan 8.270 nan 0.000 0.494 106 Y N 1.016 121.194 120.300 -0.204 0.000 2.319 106 Y HA 0.399 4.949 4.550 0.000 0.000 0.328 106 Y C 0.422 176.279 175.900 -0.072 0.000 1.133 106 Y CA 0.852 58.831 58.100 -0.200 0.000 1.265 106 Y CB 0.830 39.087 38.460 -0.339 0.000 1.218 106 Y HN 0.208 nan 8.280 nan 0.000 0.508 107 S N 3.476 118.634 115.700 -0.903 0.000 2.643 107 S HA 0.412 4.882 4.470 0.000 0.000 0.270 107 S C -0.629 173.505 174.600 -0.776 0.000 1.166 107 S CA -0.362 57.498 58.200 -0.568 0.000 0.815 107 S CB 1.353 64.570 63.200 0.028 0.000 1.139 107 S HN 0.904 nan 8.310 nan 0.000 0.472 108 c N -0.978 117.539 118.600 -0.138 0.000 2.646 108 c HA 0.602 5.172 4.570 0.000 0.000 0.428 108 c C 0.084 174.130 174.090 -0.074 0.000 1.492 108 c CA -0.082 56.198 56.329 -0.081 0.000 2.538 108 c CB -0.795 41.824 42.510 0.182 0.000 2.609 108 c HN 0.856 nan 8.230 nan 0.000 0.594 109 W N 1.421 122.835 121.300 0.190 0.000 2.312 109 W HA 0.397 5.058 4.660 0.000 0.000 0.618 109 W C 1.036 177.642 176.519 0.145 0.000 1.381 109 W CA 0.245 57.697 57.345 0.179 0.000 1.158 109 W CB -0.054 29.545 29.460 0.231 0.000 3.296 109 W HN -0.018 nan 8.180 nan 0.000 0.749 110 D N 0.958 121.609 120.400 0.419 0.000 2.328 110 D HA -0.091 4.549 4.640 0.000 0.000 0.226 110 D C 1.648 178.072 176.300 0.207 0.000 1.066 110 D CA 0.389 54.532 54.000 0.237 0.000 0.861 110 D CB -0.257 40.669 40.800 0.209 0.000 0.912 110 D HN 0.386 nan 8.370 nan 0.000 0.521 111 E N 1.234 121.582 120.200 0.247 0.000 2.338 111 E HA -0.028 4.322 4.350 0.000 0.000 0.197 111 E C 1.137 177.855 176.600 0.198 0.000 1.007 111 E CA 0.785 57.303 56.400 0.196 0.000 0.849 111 E CB -0.389 29.402 29.700 0.151 0.000 0.774 111 E HN 0.107 nan 8.360 nan 0.000 0.506 112 G N 0.148 109.077 108.800 0.216 0.000 2.829 112 G HA2 -0.277 3.683 3.960 0.000 0.000 0.628 112 G HA3 -0.277 3.683 3.960 0.000 0.000 0.628 112 G C 0.666 175.736 174.900 0.284 0.000 1.412 112 G CA -0.043 45.169 45.100 0.188 0.000 0.864 112 G HN 0.097 nan 8.290 nan 0.000 0.544 113 V N 0.398 120.444 119.914 0.221 0.000 2.332 113 V HA -0.176 3.944 4.120 0.000 0.000 0.248 113 V C 2.670 178.956 176.094 0.320 0.000 1.055 113 V CA 2.952 65.414 62.300 0.271 0.000 1.038 113 V CB -0.663 31.253 31.823 0.156 0.000 0.651 113 V HN 0.765 nan 8.190 nan 0.000 0.450 114 D N 0.587 121.120 120.400 0.222 0.000 2.149 114 D HA -0.128 4.512 4.640 0.000 0.000 0.198 114 D C 2.200 178.617 176.300 0.195 0.000 0.990 114 D CA 1.578 55.690 54.000 0.187 0.000 0.839 114 D CB -0.671 40.205 40.800 0.127 0.000 0.948 114 D HN 0.478 nan 8.370 nan 0.000 0.460 115 G N -0.216 108.704 108.800 0.200 0.000 2.446 115 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 115 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 115 G C 1.387 176.319 174.900 0.053 0.000 1.168 115 G CA 0.506 45.664 45.100 0.098 0.000 0.771 115 G HN 0.288 nan 8.290 nan 0.000 0.551 116 W N 0.289 121.762 121.300 0.288 0.000 2.467 116 W HA 0.150 4.811 4.660 0.001 0.000 0.275 116 W C 2.364 179.077 176.519 0.323 0.000 1.239 116 W CA -0.244 57.340 57.345 0.397 0.000 1.266 116 W CB 0.014 29.883 29.460 0.682 0.000 1.112 116 W HN 0.057 nan 8.180 nan 0.000 0.576 117 I N 0.217 121.051 120.570 0.440 0.000 2.315 117 I HA -0.227 3.943 4.170 0.000 0.000 0.248 117 I C 2.252 178.433 176.117 0.107 0.000 1.117 117 I CA 1.586 63.047 61.300 0.267 0.000 1.404 117 I CB -1.663 36.475 38.000 0.230 0.000 1.071 117 I HN 0.037 nan 8.210 nan 0.000 0.419 118 E N 1.721 121.974 120.200 0.088 0.000 2.058 118 E HA -0.197 4.154 4.350 0.000 0.000 0.194 118 E C 2.281 178.876 176.600 -0.008 0.000 0.997 118 E CA 1.501 57.918 56.400 0.028 0.000 0.801 118 E CB -0.470 29.243 29.700 0.022 0.000 0.746 118 E HN 0.454 nan 8.360 nan 0.000 0.450 119 L N 0.392 121.602 121.223 -0.022 0.000 2.042 119 L HA -0.206 4.134 4.340 0.000 0.000 0.210 119 L C 2.792 179.557 176.870 -0.174 0.000 1.076 119 L CA 1.873 56.732 54.840 0.030 0.000 0.749 119 L CB -0.673 41.377 42.059 -0.015 0.000 0.893 119 L HN 0.224 nan 8.230 nan 0.000 0.432 120 K N -0.076 120.012 120.400 -0.519 0.000 2.032 120 K HA -0.186 4.134 4.320 0.000 0.000 0.209 120 K C 2.015 178.404 176.600 -0.351 0.000 1.048 120 K CA 2.058 57.717 56.287 -1.047 0.000 0.927 120 K CB -0.063 32.064 32.500 -0.622 0.000 0.712 120 K HN 0.238 nan 8.250 nan 0.000 0.441 121 T N 0.878 115.339 114.554 -0.155 0.000 2.708 121 T HA -0.113 4.237 4.350 0.000 0.000 0.266 121 T C 1.842 176.476 174.700 -0.110 0.000 1.037 121 T CA 1.416 63.473 62.100 -0.071 0.000 1.146 121 T CB -0.195 68.652 68.868 -0.035 0.000 0.865 121 T HN 0.338 nan 8.240 nan 0.000 0.435 122 R N 0.180 120.623 120.500 -0.095 0.000 2.083 122 R HA -0.090 4.250 4.340 0.000 0.000 0.237 122 R C 2.251 178.386 176.300 -0.274 0.000 1.137 122 R CA 1.763 57.826 56.100 -0.061 0.000 0.951 122 R CB -0.647 29.752 30.300 0.165 0.000 0.851 122 R HN 0.427 nan 8.270 nan 0.000 0.434 123 F N 0.551 120.039 119.950 -0.771 0.000 2.075 123 F HA -0.231 4.297 4.527 0.001 0.000 0.297 123 F C 1.804 177.150 175.800 -0.757 0.000 1.113 123 F CA 1.314 58.667 58.000 -1.079 0.000 1.218 123 F CB -0.578 37.740 39.000 -1.136 0.000 0.984 123 F HN -0.089 nan 8.300 nan 0.000 0.472 124 Y N 1.168 120.912 120.300 -0.927 0.000 2.207 124 Y HA -0.216 4.335 4.550 0.000 0.000 0.287 124 Y C 2.726 177.940 175.900 -1.144 0.000 1.156 124 Y CA 2.012 59.369 58.100 -1.239 0.000 1.182 124 Y CB -1.386 36.565 38.460 -0.847 0.000 0.979 124 Y HN 0.094 nan 8.280 nan 0.000 0.521 125 T N -0.357 113.918 114.554 -0.465 0.000 2.684 125 T HA -0.246 4.104 4.350 0.000 0.000 0.267 125 T C 1.938 176.375 174.700 -0.437 0.000 1.036 125 T CA 1.888 63.826 62.100 -0.270 0.000 1.148 125 T CB -0.242 68.557 68.868 -0.116 0.000 0.863 125 T HN 0.044 nan 8.240 nan 0.000 0.436 126 K N 0.888 121.020 120.400 -0.446 0.000 2.057 126 K HA 0.038 4.359 4.320 0.000 0.000 0.206 126 K C 2.048 178.373 176.600 -0.458 0.000 1.050 126 K CA 0.800 56.870 56.287 -0.361 0.000 0.935 126 K CB -0.852 31.530 32.500 -0.197 0.000 0.715 126 K HN 0.191 nan 8.250 nan 0.000 0.439 127 L N 0.022 120.776 121.223 -0.781 0.000 1.990 127 L HA -0.212 4.128 4.340 0.000 0.000 0.213 127 L C 1.864 178.459 176.870 -0.459 0.000 1.072 127 L CA 1.871 56.236 54.840 -0.792 0.000 0.755 127 L CB -0.822 40.431 42.059 -1.343 0.000 0.889 127 L HN 0.244 nan 8.230 nan 0.000 0.432 128 Y N 0.083 120.109 120.300 -0.456 0.000 2.165 128 Y HA -0.257 4.294 4.550 0.000 0.000 0.286 128 Y C 2.738 178.524 175.900 -0.191 0.000 1.155 128 Y CA 1.433 59.366 58.100 -0.279 0.000 1.164 128 Y CB -1.244 37.155 38.460 -0.101 0.000 0.978 128 Y HN 0.385 nan 8.280 nan 0.000 0.513 129 Q N -0.618 119.020 119.800 -0.270 0.000 2.045 129 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 129 Q C 2.326 178.276 176.000 -0.083 0.000 0.991 129 Q CA 2.120 57.727 55.803 -0.326 0.000 0.851 129 Q CB -0.342 28.109 28.738 -0.478 0.000 0.911 129 Q HN 0.488 nan 8.270 nan 0.000 0.418 130 M N -0.416 119.143 119.600 -0.068 0.000 2.229 130 M HA -0.099 4.381 4.480 0.000 0.000 0.264 130 M C 2.314 178.634 176.300 0.034 0.000 1.063 130 M CA 1.111 56.424 55.300 0.022 0.000 1.114 130 M CB -0.226 32.362 32.600 -0.019 0.000 1.387 130 M HN 0.245 nan 8.290 nan 0.000 0.420 131 A N 0.657 123.494 122.820 0.027 0.000 1.940 131 A HA -0.189 4.132 4.320 0.000 0.000 0.219 131 A C 2.217 179.871 177.584 0.116 0.000 1.176 131 A CA 2.289 54.386 52.037 0.100 0.000 0.631 131 A CB -1.335 17.788 19.000 0.204 0.000 0.814 131 A HN 0.614 nan 8.150 nan 0.000 0.446 132 T N -2.803 111.814 114.554 0.105 0.000 3.007 132 T HA -0.071 4.279 4.350 0.000 0.000 0.270 132 T C 1.273 176.011 174.700 0.063 0.000 1.107 132 T CA 1.825 63.978 62.100 0.089 0.000 1.118 132 T CB -0.769 68.160 68.868 0.102 0.000 0.889 132 T HN 0.651 nan 8.240 nan 0.000 0.506 133 T N -1.163 113.435 114.554 0.072 0.000 3.228 133 T HA 0.494 4.845 4.350 0.000 0.000 0.278 133 T C 0.097 174.838 174.700 0.067 0.000 1.014 133 T CA -0.684 61.457 62.100 0.068 0.000 0.904 133 T CB 0.108 69.028 68.868 0.086 0.000 1.110 133 T HN 0.220 nan 8.240 nan 0.000 0.541 134 S N 0.580 116.320 115.700 0.065 0.000 2.536 134 S HA 0.588 5.059 4.470 0.000 0.000 0.298 134 S C 0.648 175.287 174.600 0.066 0.000 1.083 134 S CA -1.063 57.173 58.200 0.061 0.000 0.995 134 S CB 2.975 66.210 63.200 0.057 0.000 1.058 134 S HN 0.352 nan 8.310 nan 0.000 0.488 135 R N 0.260 120.796 120.500 0.060 0.000 2.074 135 R HA 0.241 4.581 4.340 0.000 0.000 0.218 135 R C -0.133 176.221 176.300 0.090 0.000 1.137 135 R CA 0.838 56.972 56.100 0.055 0.000 0.998 135 R CB -0.118 30.202 30.300 0.034 0.000 0.895 135 R HN 0.677 nan 8.270 nan 0.000 0.442 136 c N 1.093 119.762 118.600 0.115 0.000 2.376 136 c HA 0.590 5.160 4.570 0.000 0.000 0.335 136 c C -0.348 173.874 174.090 0.220 0.000 1.229 136 c CA -0.804 55.639 56.329 0.191 0.000 1.867 136 c CB 0.956 43.601 42.510 0.226 0.000 2.319 136 c HN 0.413 nan 8.230 nan 0.000 0.515 137 I N 2.831 123.608 120.570 0.344 0.000 2.500 137 I HA 0.434 4.605 4.170 0.000 0.000 0.286 137 I C -0.421 175.998 176.117 0.502 0.000 1.063 137 I CA -0.291 61.207 61.300 0.331 0.000 1.062 137 I CB 1.287 39.427 38.000 0.234 0.000 1.223 137 I HN 0.556 nan 8.210 nan 0.000 0.435 138 K N 6.236 126.847 120.400 0.351 0.000 2.541 138 K HA 0.434 4.754 4.320 0.000 0.000 0.250 138 K C -1.609 175.064 176.600 0.121 0.000 0.950 138 K CA -0.824 55.593 56.287 0.215 0.000 0.805 138 K CB 2.316 34.704 32.500 -0.188 0.000 1.166 138 K HN 0.431 nan 8.250 nan 0.000 0.430 139 L N 7.291 128.559 121.223 0.075 0.000 2.315 139 L HA 0.371 4.711 4.340 0.000 0.000 0.283 139 L C -0.521 176.229 176.870 -0.200 0.000 1.089 139 L CA 0.037 54.714 54.840 -0.273 0.000 0.833 139 L CB 0.196 42.061 42.059 -0.323 0.000 1.170 139 L HN 0.542 nan 8.230 nan 0.000 0.442 140 I N 1.696 122.149 120.570 -0.195 0.000 2.693 140 I HA 0.512 4.682 4.170 0.000 0.000 0.303 140 I C -0.665 175.373 176.117 -0.131 0.000 1.025 140 I CA -0.977 60.239 61.300 -0.139 0.000 1.086 140 I CB 1.801 39.748 38.000 -0.090 0.000 1.268 140 I HN 0.413 nan 8.210 nan 0.000 0.440 141 Q N 4.916 124.654 119.800 -0.105 0.000 2.288 141 Q HA 0.474 4.815 4.340 0.000 0.000 0.258 141 Q C -0.635 175.326 176.000 -0.066 0.000 0.957 141 Q CA -0.350 55.401 55.803 -0.086 0.000 0.919 141 Q CB 2.031 30.728 28.738 -0.069 0.000 1.185 141 Q HN 0.622 nan 8.270 nan 0.000 0.408 142 L N 2.091 123.276 121.223 -0.063 0.000 2.418 142 L HA 0.148 4.489 4.340 0.000 0.000 0.265 142 L C 0.632 177.488 176.870 -0.023 0.000 1.143 142 L CA -0.527 54.286 54.840 -0.044 0.000 0.809 142 L CB 0.375 42.402 42.059 -0.052 0.000 1.124 142 L HN 0.437 nan 8.230 nan 0.000 0.456 143 Q N 1.278 121.068 119.800 -0.017 0.000 2.364 143 Q HA 0.350 4.691 4.340 0.000 0.000 0.267 143 Q C 0.013 176.010 176.000 -0.004 0.000 0.999 143 Q CA -0.393 55.402 55.803 -0.013 0.000 0.886 143 Q CB 0.652 29.379 28.738 -0.019 0.000 1.243 143 Q HN 0.669 nan 8.270 nan 0.000 0.415 144 A N 3.890 126.710 122.820 -0.001 0.000 2.483 144 A HA 0.280 4.601 4.320 0.000 0.000 0.238 144 A C -2.045 175.492 177.584 -0.079 0.000 1.070 144 A CA -1.124 50.908 52.037 -0.008 0.000 0.770 144 A CB -0.436 18.573 19.000 0.015 0.000 1.008 144 A HN 0.497 nan 8.150 nan 0.000 0.497 145 P HA 0.079 nan 4.420 nan 0.000 0.264 145 P C 0.633 177.862 177.300 -0.119 0.000 1.183 145 P CA 0.257 63.240 63.100 -0.195 0.000 0.763 145 P CB 0.663 32.139 31.700 -0.372 0.000 0.807 146 S N 0.276 115.925 115.700 -0.085 0.000 2.447 146 S HA -0.048 4.423 4.470 0.000 0.000 0.233 146 S C 0.953 175.522 174.600 -0.052 0.000 1.006 146 S CA 0.943 59.108 58.200 -0.058 0.000 0.957 146 S CB -0.104 63.066 63.200 -0.049 0.000 0.773 146 S HN 0.562 nan 8.310 nan 0.000 0.507 147 S N 0.648 116.310 115.700 -0.063 0.000 2.605 147 S HA 0.665 5.135 4.470 0.000 0.000 0.308 147 S C -1.104 173.461 174.600 -0.059 0.000 1.113 147 S CA -0.746 57.425 58.200 -0.049 0.000 1.049 147 S CB 0.406 63.582 63.200 -0.041 0.000 1.001 147 S HN 0.242 nan 8.310 nan 0.000 0.480 148 L N 5.651 126.851 121.223 -0.040 0.000 2.406 148 L HA 0.523 4.863 4.340 0.000 0.000 0.272 148 L C -2.026 174.841 176.870 -0.006 0.000 0.980 148 L CA -1.739 53.085 54.840 -0.027 0.000 0.831 148 L CB 2.087 44.138 42.059 -0.013 0.000 1.253 148 L HN 0.548 nan 8.230 nan 0.000 0.406 149 P HA 0.190 nan 4.420 nan 0.000 0.275 149 P C -0.363 176.943 177.300 0.012 0.000 1.270 149 P CA -0.484 62.618 63.100 0.003 0.000 0.791 149 P CB 0.283 31.983 31.700 -0.000 0.000 1.089 150 T N 0.631 115.189 114.554 0.008 0.000 2.908 150 T HA 0.218 4.568 4.350 0.000 0.000 0.301 150 T C 0.068 174.777 174.700 0.015 0.000 1.019 150 T CA 0.505 62.612 62.100 0.011 0.000 1.152 150 T CB -0.478 68.394 68.868 0.006 0.000 0.966 150 T HN 0.148 nan 8.240 nan 0.000 0.540 151 L N 2.940 124.177 121.223 0.025 0.000 2.431 151 L HA 0.458 4.798 4.340 0.000 0.000 0.266 151 L C -0.151 176.737 176.870 0.030 0.000 0.978 151 L CA -0.795 54.063 54.840 0.030 0.000 0.822 151 L CB 2.398 44.491 42.059 0.056 0.000 1.310 151 L HN 0.548 nan 8.230 nan 0.000 0.409 152 Q N 2.329 122.146 119.800 0.027 0.000 2.307 152 Q HA 0.659 5.000 4.340 0.000 0.000 0.262 152 Q C -0.436 175.593 176.000 0.047 0.000 0.961 152 Q CA -0.695 55.131 55.803 0.037 0.000 0.882 152 Q CB 2.053 30.815 28.738 0.039 0.000 1.264 152 Q HN 0.749 nan 8.270 nan 0.000 0.446 153 A N 3.044 125.894 122.820 0.051 0.000 2.540 153 A HA 0.387 4.708 4.320 0.000 0.000 0.239 153 A C 0.590 178.226 177.584 0.086 0.000 1.061 153 A CA 0.617 52.687 52.037 0.055 0.000 0.758 153 A CB 0.030 19.060 19.000 0.050 0.000 0.991 153 A HN 0.883 nan 8.150 nan 0.000 0.502 154 G N -0.185 108.674 108.800 0.099 0.000 2.651 154 G HA2 0.539 4.499 3.960 0.000 0.000 0.260 154 G HA3 0.539 4.499 3.960 0.000 0.000 0.260 154 G C 0.072 175.081 174.900 0.183 0.000 1.216 154 G CA 0.328 45.526 45.100 0.163 0.000 0.913 154 G HN 2.004 nan 8.290 nan 0.000 0.535 155 V N -3.769 116.310 119.914 0.275 0.000 3.159 155 V HA 0.620 4.740 4.120 0.000 0.000 0.308 155 V C -0.162 176.123 176.094 0.318 0.000 1.190 155 V CA -1.430 61.004 62.300 0.223 0.000 1.037 155 V CB 1.097 33.013 31.823 0.156 0.000 1.060 155 V HN 0.866 nan 8.190 nan 0.000 0.437 156 c N 1.779 120.440 118.600 0.101 0.000 2.536 156 c HA 0.447 5.018 4.570 0.000 0.000 0.396 156 c C 2.045 175.845 174.090 -0.483 0.000 1.279 156 c CA 0.157 56.393 56.329 -0.155 0.000 2.148 156 c CB 0.403 42.819 42.510 -0.155 0.000 2.584 156 c HN 1.122 nan 8.230 nan 0.000 0.579 157 R N 1.200 120.964 120.500 -1.227 0.000 2.120 157 R HA -0.135 4.206 4.340 0.000 0.000 0.234 157 R C 1.997 178.001 176.300 -0.493 0.000 1.123 157 R CA 2.170 57.672 56.100 -0.998 0.000 0.975 157 R CB -0.297 29.178 30.300 -1.375 0.000 0.866 157 R HN 0.963 nan 8.270 nan 0.000 0.446 158 T N -2.494 111.803 114.554 -0.429 0.000 3.072 158 T HA 0.024 4.374 4.350 0.000 0.000 0.266 158 T C 0.500 175.074 174.700 -0.210 0.000 1.127 158 T CA 1.006 62.941 62.100 -0.275 0.000 1.107 158 T CB -0.430 68.267 68.868 -0.285 0.000 0.910 158 T HN 0.583 nan 8.240 nan 0.000 0.513 159 N N -0.211 118.368 118.700 -0.201 0.000 2.863 159 N HA -0.160 4.581 4.740 0.000 0.000 0.245 159 N C -0.176 175.275 175.510 -0.098 0.000 1.001 159 N CA 0.956 53.932 53.050 -0.123 0.000 0.901 159 N CB -1.224 37.208 38.487 -0.093 0.000 1.124 159 N HN 0.547 nan 8.380 nan 0.000 0.582 160 K N 0.657 120.977 120.400 -0.134 0.000 2.140 160 K HA 0.225 4.545 4.320 0.000 0.000 0.237 160 K C 0.496 177.098 176.600 0.003 0.000 1.045 160 K CA -0.443 55.800 56.287 -0.073 0.000 0.896 160 K CB 0.294 32.685 32.500 -0.181 0.000 1.122 160 K HN -0.024 nan 8.250 nan 0.000 0.503 161 Q N 1.834 121.683 119.800 0.081 0.000 2.281 161 Q HA 0.089 4.430 4.340 0.000 0.000 0.267 161 Q C -1.065 174.999 176.000 0.107 0.000 1.053 161 Q CA -0.047 55.716 55.803 -0.066 0.000 0.905 161 Q CB 0.312 28.780 28.738 -0.449 0.000 1.195 161 Q HN 0.358 nan 8.270 nan 0.000 0.398 162 L N 7.331 128.576 121.223 0.036 0.000 2.490 162 L HA 0.299 4.640 4.340 0.000 0.000 0.274 162 L C -2.187 174.640 176.870 -0.071 0.000 1.201 162 L CA -1.109 53.759 54.840 0.046 0.000 0.869 162 L CB 0.291 42.382 42.059 0.053 0.000 1.123 162 L HN 0.628 nan 8.230 nan 0.000 0.484 163 P HA 0.005 nan 4.420 nan 0.000 0.265 163 P C -0.434 176.627 177.300 -0.397 0.000 1.187 163 P CA 0.159 62.759 63.100 -0.835 0.000 0.766 163 P CB 0.442 31.689 31.700 -0.755 0.000 0.820 164 D N 0.725 120.895 120.400 -0.384 0.000 2.277 164 D HA -0.057 4.584 4.640 0.000 0.000 0.208 164 D C 0.414 176.582 176.300 -0.220 0.000 0.962 164 D CA 1.569 55.460 54.000 -0.183 0.000 0.865 164 D CB 0.021 40.780 40.800 -0.069 0.000 0.939 164 D HN 0.346 nan 8.370 nan 0.000 0.510 165 N N 0.395 118.930 118.700 -0.275 0.000 2.371 165 N HA 0.189 4.929 4.740 0.000 0.000 0.291 165 N C -2.846 172.575 175.510 -0.148 0.000 1.053 165 N CA -1.769 51.135 53.050 -0.244 0.000 0.870 165 N CB 2.531 40.850 38.487 -0.280 0.000 1.503 165 N HN -0.275 nan 8.380 nan 0.000 0.485 166 P HA 0.124 nan 4.420 nan 0.000 0.272 166 P C -0.570 176.592 177.300 -0.231 0.000 1.230 166 P CA -0.308 62.678 63.100 -0.189 0.000 0.788 166 P CB 0.908 32.526 31.700 -0.136 0.000 0.949 167 R N 1.355 121.609 120.500 -0.411 0.000 2.489 167 R HA 0.216 4.556 4.340 0.000 0.000 0.287 167 R C -0.558 175.558 176.300 -0.307 0.000 1.053 167 R CA -0.407 55.431 56.100 -0.437 0.000 1.036 167 R CB -0.209 29.605 30.300 -0.810 0.000 0.966 167 R HN 0.375 nan 8.270 nan 0.000 0.432 168 L N 4.360 125.499 121.223 -0.140 0.000 2.298 168 L HA 0.639 4.979 4.340 0.000 0.000 0.284 168 L C -1.319 175.542 176.870 -0.016 0.000 1.013 168 L CA 0.015 54.824 54.840 -0.052 0.000 0.824 168 L CB 1.466 43.545 42.059 0.033 0.000 1.221 168 L HN 0.779 nan 8.230 nan 0.000 0.418 169 A N 4.516 127.331 122.820 -0.008 0.000 2.569 169 A HA 0.866 5.186 4.320 0.000 0.000 0.290 169 A C -2.010 175.585 177.584 0.018 0.000 1.136 169 A CA -0.592 51.457 52.037 0.019 0.000 0.710 169 A CB 1.410 20.421 19.000 0.017 0.000 1.303 169 A HN 0.536 nan 8.150 nan 0.000 0.413 170 L N 0.971 122.198 121.223 0.006 0.000 2.325 170 L HA 0.497 4.838 4.340 0.000 0.000 0.281 170 L C -0.267 176.567 176.870 -0.060 0.000 1.004 170 L CA 0.093 54.898 54.840 -0.058 0.000 0.823 170 L CB 1.352 43.389 42.059 -0.038 0.000 1.236 170 L HN 0.677 nan 8.230 nan 0.000 0.415 171 L N 1.451 122.613 121.223 -0.102 0.000 2.473 171 L HA 0.182 4.522 4.340 0.000 0.000 0.268 171 L C 1.365 178.185 176.870 -0.083 0.000 1.215 171 L CA 0.093 54.886 54.840 -0.077 0.000 0.823 171 L CB 0.535 42.541 42.059 -0.088 0.000 1.099 171 L HN 0.672 nan 8.230 nan 0.000 0.483 172 S N -0.735 114.934 115.700 -0.051 0.000 2.562 172 S HA -0.027 4.443 4.470 0.000 0.000 0.221 172 S C -0.066 174.505 174.600 -0.048 0.000 0.975 172 S CA 0.275 58.451 58.200 -0.040 0.000 0.918 172 S CB -0.478 62.710 63.200 -0.021 0.000 0.772 172 S HN 0.815 nan 8.310 nan 0.000 0.531 173 D N -0.560 119.803 120.400 -0.063 0.000 2.714 173 D HA 0.327 4.967 4.640 0.000 0.000 0.278 173 D C 0.124 176.371 176.300 -0.090 0.000 1.102 173 D CA -0.561 53.404 54.000 -0.058 0.000 1.108 173 D CB 0.331 41.109 40.800 -0.037 0.000 1.444 173 D HN -0.007 nan 8.370 nan 0.000 0.568 174 T N -2.578 111.934 114.554 -0.070 0.000 3.296 174 T HA 0.404 4.754 4.350 0.000 0.000 0.285 174 T C 0.001 174.675 174.700 -0.044 0.000 1.014 174 T CA -0.447 61.604 62.100 -0.081 0.000 0.920 174 T CB -0.809 68.021 68.868 -0.062 0.000 1.143 174 T HN 0.258 nan 8.240 nan 0.000 0.522 175 V N 2.508 122.401 119.914 -0.034 0.000 2.686 175 V HA 0.419 4.540 4.120 0.000 0.000 0.295 175 V C -2.236 173.854 176.094 -0.007 0.000 1.057 175 V CA -2.322 59.970 62.300 -0.013 0.000 1.012 175 V CB 1.030 32.847 31.823 -0.010 0.000 1.006 175 V HN 0.242 nan 8.190 nan 0.000 0.477 176 P HA 0.279 nan 4.420 nan 0.000 0.265 176 P C -0.417 176.896 177.300 0.022 0.000 1.193 176 P CA 0.396 63.511 63.100 0.024 0.000 0.765 176 P CB 0.397 32.119 31.700 0.036 0.000 0.823 177 T N 0.992 115.565 114.554 0.032 0.000 2.853 177 T HA 0.549 4.899 4.350 0.000 0.000 0.311 177 T C -1.019 173.712 174.700 0.052 0.000 1.307 177 T CA -0.543 61.574 62.100 0.029 0.000 1.019 177 T CB 1.384 70.261 68.868 0.015 0.000 1.264 177 T HN 0.098 nan 8.240 nan 0.000 0.497 178 S N 1.096 116.824 115.700 0.046 0.000 2.572 178 S HA 0.713 5.183 4.470 0.000 0.000 0.274 178 S C -0.514 174.106 174.600 0.034 0.000 1.150 178 S CA -0.818 57.420 58.200 0.063 0.000 0.944 178 S CB 1.592 64.830 63.200 0.062 0.000 1.071 178 S HN 0.825 nan 8.310 nan 0.000 0.479 179 V N 1.520 121.458 119.914 0.040 0.000 2.769 179 V HA 0.762 4.882 4.120 0.000 0.000 0.312 179 V C -1.023 175.067 176.094 -0.007 0.000 1.058 179 V CA -0.908 61.378 62.300 -0.023 0.000 0.952 179 V CB 1.582 33.338 31.823 -0.111 0.000 1.019 179 V HN 0.716 nan 8.190 nan 0.000 0.445 180 Q N 3.084 122.850 119.800 -0.057 0.000 2.290 180 Q HA 0.681 5.022 4.340 0.000 0.000 0.259 180 Q C -0.761 175.209 176.000 -0.050 0.000 0.941 180 Q CA -0.110 55.645 55.803 -0.080 0.000 0.912 180 Q CB 1.659 30.335 28.738 -0.103 0.000 1.244 180 Q HN 0.832 nan 8.270 nan 0.000 0.441 181 F N -0.468 119.404 119.950 -0.129 0.000 2.522 181 F HA 0.863 5.391 4.527 0.000 0.000 0.324 181 F C -0.894 174.859 175.800 -0.078 0.000 1.077 181 F CA -1.475 56.439 58.000 -0.145 0.000 0.944 181 F CB 0.945 39.833 39.000 -0.186 0.000 1.175 181 F HN 0.164 nan 8.300 nan 0.000 0.468 182 V N 4.439 124.380 119.914 0.045 0.000 2.384 182 V HA 0.347 4.467 4.120 0.000 0.000 0.287 182 V C -0.139 175.951 176.094 -0.007 0.000 1.020 182 V CA -0.790 61.493 62.300 -0.029 0.000 0.850 182 V CB 1.450 33.246 31.823 -0.043 0.000 0.987 182 V HN 0.726 nan 8.190 nan 0.000 0.436 183 L N 8.273 129.456 121.223 -0.067 0.000 2.255 183 L HA 0.431 4.771 4.340 0.000 0.000 0.289 183 L C -2.097 174.678 176.870 -0.158 0.000 1.046 183 L CA -1.551 53.095 54.840 -0.323 0.000 0.816 183 L CB 1.575 43.296 42.059 -0.563 0.000 1.197 183 L HN 0.412 nan 8.230 nan 0.000 0.427 184 P HA 0.094 nan 4.420 nan 0.000 0.276 184 P C 0.612 178.008 177.300 0.160 0.000 1.252 184 P CA -0.347 62.788 63.100 0.059 0.000 0.802 184 P CB 1.240 32.968 31.700 0.046 0.000 1.035 185 G N -0.017 108.834 108.800 0.085 0.000 2.650 185 G HA2 0.094 4.054 3.960 0.000 0.000 0.214 185 G HA3 0.094 4.054 3.960 0.000 0.000 0.214 185 G C 0.287 175.215 174.900 0.046 0.000 1.136 185 G CA 0.464 45.608 45.100 0.074 0.000 0.789 185 G HN 0.783 nan 8.290 nan 0.000 0.536 186 S N -2.153 113.569 115.700 0.037 0.000 2.587 186 S HA 0.628 5.098 4.470 0.000 0.000 0.269 186 S C -1.240 173.355 174.600 -0.009 0.000 1.154 186 S CA -0.434 57.768 58.200 0.004 0.000 0.824 186 S CB 1.825 65.025 63.200 0.001 0.000 1.118 186 S HN 0.364 nan 8.310 nan 0.000 0.462 187 S N 0.395 116.068 115.700 -0.045 0.000 2.733 187 S HA 0.676 5.146 4.470 0.000 0.000 0.294 187 S C 0.825 175.367 174.600 -0.097 0.000 1.149 187 S CA 0.614 58.768 58.200 -0.077 0.000 1.034 187 S CB 0.288 63.416 63.200 -0.119 0.000 1.015 187 S HN 2.533 nan 8.310 nan 0.000 0.486 188 G N 4.055 112.813 108.800 -0.070 0.000 2.651 188 G HA2 -0.378 3.583 3.960 0.000 0.000 0.315 188 G HA3 -0.378 3.583 3.960 0.000 0.000 0.315 188 G C 1.000 175.887 174.900 -0.022 0.000 1.258 188 G CA 1.317 46.388 45.100 -0.049 0.000 1.002 188 G HN 1.774 nan 8.290 nan 0.000 0.551 189 T N -1.778 112.776 114.554 0.001 0.000 3.107 189 T HA 0.419 4.769 4.350 0.000 0.000 0.249 189 T C 0.931 175.654 174.700 0.038 0.000 1.096 189 T CA 1.446 63.564 62.100 0.030 0.000 1.012 189 T CB -0.068 68.835 68.868 0.058 0.000 0.977 189 T HN 0.729 nan 8.240 nan 0.000 0.527 190 T N 3.984 118.542 114.554 0.007 0.000 2.806 190 T HA 0.479 4.829 4.350 0.000 0.000 0.290 190 T C 0.099 174.795 174.700 -0.006 0.000 0.966 190 T CA -0.685 61.427 62.100 0.019 0.000 1.060 190 T CB 0.679 69.530 68.868 -0.029 0.000 0.927 190 T HN 0.148 nan 8.240 nan 0.000 0.485 191 I N 2.342 122.918 120.570 0.010 0.000 2.474 191 I HA 0.174 4.345 4.170 0.000 0.000 0.287 191 I C 0.289 176.385 176.117 -0.035 0.000 1.048 191 I CA -0.653 60.645 61.300 -0.003 0.000 1.383 191 I CB 0.695 38.702 38.000 0.011 0.000 1.412 191 I HN 0.709 nan 8.210 nan 0.000 0.531 192 c N 4.808 123.374 118.600 -0.057 0.000 2.184 192 c HA 0.216 4.786 4.570 0.000 0.000 0.328 192 c C 1.767 175.796 174.090 -0.101 0.000 1.081 192 c CA -0.581 55.652 56.329 -0.161 0.000 1.533 192 c CB -0.594 41.766 42.510 -0.250 0.000 1.905 192 c HN 0.897 nan 8.230 nan 0.000 0.439 193 T N -1.230 113.273 114.554 -0.084 0.000 3.055 193 T HA 0.021 4.371 4.350 0.000 0.000 0.265 193 T C 0.499 175.160 174.700 -0.066 0.000 1.111 193 T CA 0.653 62.737 62.100 -0.027 0.000 1.118 193 T CB 0.114 68.989 68.868 0.012 0.000 0.909 193 T HN 0.824 nan 8.240 nan 0.000 0.501 194 K N -0.520 119.743 120.400 -0.229 0.000 2.615 194 K HA 0.373 4.693 4.320 0.000 0.000 0.291 194 K C -1.964 174.334 176.600 -0.503 0.000 1.017 194 K CA -0.995 55.075 56.287 -0.362 0.000 0.882 194 K CB 1.198 33.270 32.500 -0.713 0.000 1.522 194 K HN 0.185 nan 8.250 nan 0.000 0.412 195 H N 0.495 119.359 119.070 -0.343 0.000 2.771 195 H HA 0.320 4.876 4.556 0.000 0.000 0.361 195 H C -1.237 173.979 175.328 -0.186 0.000 1.108 195 H CA -0.843 55.089 56.048 -0.194 0.000 1.201 195 H CB 2.535 32.214 29.762 -0.137 0.000 1.681 195 H HN 0.483 nan 8.280 nan 0.000 0.534 196 L N 4.112 125.365 121.223 0.050 0.000 2.261 196 L HA 0.389 4.729 4.340 0.000 0.000 0.289 196 L C -1.092 175.866 176.870 0.147 0.000 1.059 196 L CA -0.575 54.328 54.840 0.104 0.000 0.816 196 L CB 0.143 42.292 42.059 0.150 0.000 1.191 196 L HN 0.261 nan 8.230 nan 0.000 0.431 197 V N 6.370 126.345 119.914 0.102 0.000 2.638 197 V HA 0.522 4.642 4.120 0.000 0.000 0.306 197 V C -2.279 173.851 176.094 0.060 0.000 1.052 197 V CA -1.453 60.872 62.300 0.041 0.000 0.885 197 V CB 1.926 33.723 31.823 -0.043 0.000 0.999 197 V HN 0.666 nan 8.190 nan 0.000 0.424 198 P HA 0.366 nan 4.420 nan 0.000 0.284 198 P C -1.265 176.025 177.300 -0.017 0.000 1.253 198 P CA -0.311 62.709 63.100 -0.133 0.000 0.800 198 P CB 1.110 32.693 31.700 -0.195 0.000 0.961 199 F N 4.248 124.005 119.950 -0.321 0.000 2.460 199 F HA 0.495 5.022 4.527 0.000 0.000 0.341 199 F C -1.083 174.524 175.800 -0.322 0.000 1.130 199 F CA -0.277 57.489 58.000 -0.390 0.000 0.962 199 F CB 0.711 39.377 39.000 -0.558 0.000 1.171 199 F HN 0.347 nan 8.300 nan 0.000 0.436 200 c N 4.830 122.915 118.600 -0.858 0.000 2.971 200 c HA 0.873 5.443 4.570 0.000 0.000 0.310 200 c C -1.041 172.498 174.090 -0.918 0.000 1.285 200 c CA -0.983 54.818 56.329 -0.881 0.000 1.593 200 c CB 1.278 43.324 42.510 -0.775 0.000 2.076 200 c HN 0.862 nan 8.230 nan 0.000 0.472 201 Y N -1.747 117.921 120.300 -1.054 0.000 2.689 201 Y HA 0.757 5.307 4.550 0.000 0.000 0.333 201 Y C -1.694 173.439 175.900 -1.278 0.000 1.208 201 Y CA -1.560 55.903 58.100 -1.062 0.000 1.055 201 Y CB 0.493 38.362 38.460 -0.985 0.000 1.304 201 Y HN 0.475 nan 8.280 nan 0.000 0.455 202 L N 3.916 124.190 121.223 -1.582 0.000 2.262 202 L HA 0.401 4.741 4.340 0.000 0.000 0.288 202 L C -0.383 175.870 176.870 -1.028 0.000 1.035 202 L CA -0.696 53.348 54.840 -1.326 0.000 0.820 202 L CB 0.765 41.904 42.059 -1.533 0.000 1.204 202 L HN 0.811 nan 8.230 nan 0.000 0.424 203 N N 1.807 120.148 118.700 -0.598 0.000 2.495 203 N HA 0.168 4.908 4.740 0.000 0.000 0.294 203 N C -0.249 175.244 175.510 -0.028 0.000 1.276 203 N CA -0.537 52.304 53.050 -0.347 0.000 0.973 203 N CB 0.132 38.352 38.487 -0.445 0.000 1.143 203 N HN 0.612 nan 8.380 nan 0.000 0.589 204 H N -1.916 117.268 119.070 0.189 0.000 2.904 204 H HA 0.072 4.629 4.556 0.000 0.000 0.333 204 H C 0.761 176.218 175.328 0.215 0.000 1.271 204 H CA 0.859 57.007 56.048 0.165 0.000 1.183 204 H CB -1.652 28.154 29.762 0.073 0.000 1.519 204 H HN 1.185 nan 8.280 nan 0.000 0.441 205 G N -1.444 107.523 108.800 0.278 0.000 2.698 205 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 205 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 205 G C 0.574 175.599 174.900 0.208 0.000 1.345 205 G CA -0.349 44.871 45.100 0.200 0.000 0.871 205 G HN 1.243 nan 8.290 nan 0.000 0.540 206 c N -1.419 117.280 118.600 0.166 0.000 2.727 206 c HA 0.706 5.276 4.570 0.000 0.000 0.401 206 c C 0.503 174.755 174.090 0.271 0.000 1.294 206 c CA -0.325 56.112 56.329 0.179 0.000 2.134 206 c CB 0.013 42.605 42.510 0.138 0.000 2.724 206 c HN 1.402 nan 8.230 nan 0.000 0.677 207 F N 0.893 120.902 119.950 0.099 0.000 2.493 207 F HA 0.462 4.989 4.527 0.000 0.000 0.329 207 F C 0.269 176.197 175.800 0.212 0.000 1.126 207 F CA -0.207 57.823 58.000 0.050 0.000 0.937 207 F CB 1.599 40.434 39.000 -0.275 0.000 1.146 207 F HN 0.794 nan 8.300 nan 0.000 0.442 208 T N 4.247 118.712 114.554 -0.148 0.000 2.737 208 T HA 0.335 4.685 4.350 0.000 0.000 0.296 208 T C -0.254 174.541 174.700 0.160 0.000 0.922 208 T CA 0.002 62.120 62.100 0.031 0.000 1.079 208 T CB 0.681 69.531 68.868 -0.030 0.000 0.892 208 T HN 0.652 nan 8.240 nan 0.000 0.514 209 T N 1.724 116.460 114.554 0.302 0.000 2.952 209 T HA 0.530 4.881 4.350 0.000 0.000 0.305 209 T C 0.952 175.745 174.700 0.155 0.000 1.064 209 T CA 0.279 62.554 62.100 0.291 0.000 1.008 209 T CB 0.904 70.016 68.868 0.408 0.000 1.078 209 T HN 0.898 nan 8.240 nan 0.000 0.459 210 G N 2.077 110.950 108.800 0.122 0.000 2.416 210 G HA2 0.095 4.055 3.960 0.000 0.000 0.301 210 G HA3 0.095 4.055 3.960 0.000 0.000 0.301 210 G C 0.795 175.731 174.900 0.059 0.000 0.985 210 G CA 1.067 46.212 45.100 0.075 0.000 0.934 210 G HN 1.519 nan 8.290 nan 0.000 0.513 211 G N -2.363 106.477 108.800 0.067 0.000 2.593 211 G HA2 0.679 4.639 3.960 0.000 0.000 0.103 211 G HA3 0.679 4.639 3.960 0.000 0.000 0.103 211 G C -0.057 174.879 174.900 0.061 0.000 1.103 211 G CA 1.140 46.274 45.100 0.056 0.000 1.109 211 G HN 2.078 nan 8.290 nan 0.000 0.516 212 S N -1.866 113.873 115.700 0.064 0.000 3.026 212 S HA -0.083 4.387 4.470 0.000 0.000 0.867 212 S C -0.675 173.989 174.600 0.106 0.000 0.627 212 S CA 0.058 58.302 58.200 0.073 0.000 1.547 212 S CB -1.338 61.900 63.200 0.063 0.000 1.065 212 S HN 1.986 nan 8.310 nan 0.000 0.794 213 c N 7.898 126.560 118.600 0.103 0.000 2.322 213 c HA 0.599 5.169 4.570 0.000 0.000 0.343 213 c C 0.412 174.599 174.090 0.162 0.000 1.190 213 c CA -0.272 56.138 56.329 0.135 0.000 1.704 213 c CB -1.535 41.037 42.510 0.103 0.000 2.293 213 c HN 0.670 nan 8.230 nan 0.000 0.523 214 L N 8.021 129.394 121.223 0.250 0.000 2.322 214 L HA 0.452 4.792 4.340 0.000 0.000 0.279 214 L C -2.035 174.994 176.870 0.264 0.000 1.036 214 L CA -1.855 53.131 54.840 0.244 0.000 0.807 214 L CB 1.454 43.662 42.059 0.248 0.000 1.226 214 L HN 0.376 nan 8.230 nan 0.000 0.433 215 P HA -0.016 nan 4.420 nan 0.000 0.268 215 P C -1.002 176.337 177.300 0.065 0.000 1.204 215 P CA 0.151 63.244 63.100 -0.012 0.000 0.768 215 P CB 0.232 31.852 31.700 -0.132 0.000 0.842 216 F N 3.435 123.269 119.950 -0.192 0.000 2.335 216 F HA 0.558 5.085 4.527 0.000 0.000 0.365 216 F C 0.461 176.150 175.800 -0.186 0.000 1.122 216 F CA 0.219 58.092 58.000 -0.211 0.000 1.151 216 F CB 0.393 39.163 39.000 -0.384 0.000 1.282 216 F HN 0.306 nan 8.300 nan 0.000 0.513 217 G N 5.735 114.493 108.800 -0.070 0.000 2.760 217 G HA2 0.550 4.510 3.960 0.000 0.000 0.285 217 G HA3 0.550 4.510 3.960 0.000 0.000 0.285 217 G C -1.808 173.164 174.900 0.120 0.000 1.496 217 G CA -0.630 44.535 45.100 0.108 0.000 1.026 217 G HN 0.741 nan 8.290 nan 0.000 0.536 218 V N -0.183 119.864 119.914 0.222 0.000 3.078 218 V HA 0.993 5.113 4.120 0.000 0.000 0.311 218 V C -0.272 176.047 176.094 0.375 0.000 1.138 218 V CA -0.781 61.660 62.300 0.235 0.000 1.007 218 V CB 1.613 33.528 31.823 0.154 0.000 1.045 218 V HN 1.486 nan 8.190 nan 0.000 0.432 219 S N 1.308 117.235 115.700 0.379 0.000 2.552 219 S HA 0.748 5.218 4.470 0.000 0.000 0.272 219 S C -1.925 172.953 174.600 0.464 0.000 1.150 219 S CA -0.709 57.636 58.200 0.242 0.000 0.849 219 S CB 1.660 64.896 63.200 0.061 0.000 1.113 219 S HN 0.930 nan 8.310 nan 0.000 0.458 220 Y N 0.738 121.134 120.300 0.160 0.000 2.331 220 Y HA 0.747 5.297 4.550 0.001 0.000 0.338 220 Y C -0.177 175.914 175.900 0.318 0.000 0.992 220 Y CA -1.639 56.653 58.100 0.320 0.000 1.121 220 Y CB 1.515 40.180 38.460 0.341 0.000 1.184 220 Y HN 0.678 nan 8.280 nan 0.000 0.469 221 V N 2.795 123.008 119.914 0.498 0.000 2.808 221 V HA 0.699 4.819 4.120 0.000 0.000 0.308 221 V C -0.407 175.883 176.094 0.327 0.000 1.099 221 V CA -0.902 61.660 62.300 0.436 0.000 0.920 221 V CB 1.873 33.891 31.823 0.326 0.000 1.014 221 V HN 0.782 nan 8.190 nan 0.000 0.425 222 S N 1.043 116.925 115.700 0.303 0.000 2.811 222 S HA 0.501 4.971 4.470 0.000 0.000 0.311 222 S C 0.340 174.984 174.600 0.073 0.000 1.152 222 S CA -0.549 57.667 58.200 0.027 0.000 0.864 222 S CB 1.837 64.863 63.200 -0.290 0.000 1.226 222 S HN 0.516 nan 8.310 nan 0.000 0.541 223 D N 1.065 121.460 120.400 -0.008 0.000 2.190 223 D HA -0.040 4.600 4.640 0.000 0.000 0.200 223 D C 1.236 177.571 176.300 0.059 0.000 0.992 223 D CA 1.689 55.698 54.000 0.015 0.000 0.854 223 D CB -0.114 40.674 40.800 -0.021 0.000 0.936 223 D HN 0.448 nan 8.370 nan 0.000 0.462 224 S N -1.726 114.029 115.700 0.091 0.000 2.663 224 S HA 0.241 4.711 4.470 0.000 0.000 0.243 224 S C -0.580 174.193 174.600 0.289 0.000 1.009 224 S CA -0.648 57.638 58.200 0.142 0.000 0.988 224 S CB -0.069 63.197 63.200 0.109 0.000 0.896 224 S HN 0.131 nan 8.310 nan 0.000 0.502 225 F N 1.403 121.444 119.950 0.152 0.000 2.635 225 F HA 0.514 5.041 4.527 0.001 0.000 0.314 225 F C -1.936 174.032 175.800 0.281 0.000 1.119 225 F CA -0.859 57.285 58.000 0.240 0.000 1.000 225 F CB 1.190 40.415 39.000 0.375 0.000 1.278 225 F HN 0.115 nan 8.300 nan 0.000 0.446 226 Y N 6.437 126.545 120.300 -0.320 0.000 2.433 226 Y HA 0.617 5.168 4.550 0.001 0.000 0.337 226 Y C -2.265 173.416 175.900 -0.364 0.000 1.026 226 Y CA -1.044 56.961 58.100 -0.159 0.000 1.037 226 Y CB 1.519 39.916 38.460 -0.105 0.000 1.245 226 Y HN 0.627 nan 8.280 nan 0.000 0.443 227 Y N 4.491 124.175 120.300 -1.026 0.000 2.399 227 Y HA 0.685 5.236 4.550 0.000 0.000 0.327 227 Y C -0.530 174.592 175.900 -1.296 0.000 1.111 227 Y CA -0.429 57.082 58.100 -0.981 0.000 1.047 227 Y CB 1.996 40.068 38.460 -0.647 0.000 1.259 227 Y HN 0.867 nan 8.280 nan 0.000 0.434 228 G N 2.712 110.845 108.800 -1.112 0.000 2.645 228 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 228 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 228 G C -2.749 172.086 174.900 -0.108 0.000 1.415 228 G CA -0.793 44.005 45.100 -0.504 0.000 0.785 228 G HN 0.556 nan 8.290 nan 0.000 0.483 229 Y N -0.400 119.909 120.300 0.014 0.000 2.513 229 Y HA 0.706 5.257 4.550 0.000 0.000 0.340 229 Y C -2.181 173.755 175.900 0.061 0.000 1.055 229 Y CA -1.374 56.654 58.100 -0.119 0.000 1.020 229 Y CB 2.266 40.388 38.460 -0.564 0.000 1.301 229 Y HN 0.800 nan 8.280 nan 0.000 0.453 230 Y N 5.109 124.904 120.300 -0.842 0.000 2.441 230 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 230 Y C -2.055 173.411 175.900 -0.724 0.000 1.061 230 Y CA -0.650 57.117 58.100 -0.555 0.000 1.032 230 Y CB 1.578 39.902 38.460 -0.226 0.000 1.266 230 Y HN 0.741 nan 8.280 nan 0.000 0.441 231 D N 3.875 123.737 120.400 -0.897 0.000 2.966 231 D HA 0.528 5.168 4.640 0.000 0.000 0.222 231 D C -0.933 175.097 176.300 -0.451 0.000 1.292 231 D CA 0.061 53.771 54.000 -0.484 0.000 0.907 231 D CB 2.108 42.770 40.800 -0.230 0.000 1.621 231 D HN 0.687 nan 8.370 nan 0.000 0.557 232 A N 2.389 125.064 122.820 -0.242 0.000 2.470 232 A HA 0.247 4.568 4.320 0.000 0.000 0.251 232 A C 0.594 178.196 177.584 0.030 0.000 1.245 232 A CA -0.062 51.926 52.037 -0.081 0.000 0.932 232 A CB 0.039 19.069 19.000 0.050 0.000 1.037 232 A HN 0.426 nan 8.150 nan 0.000 0.522 233 T N 3.752 118.330 114.554 0.040 0.000 2.871 233 T HA 0.277 4.627 4.350 0.000 0.000 0.296 233 T C -2.464 172.277 174.700 0.069 0.000 0.998 233 T CA -0.143 61.994 62.100 0.061 0.000 1.162 233 T CB 0.392 69.301 68.868 0.068 0.000 0.947 233 T HN 0.187 nan 8.240 nan 0.000 0.536 234 P HA 0.139 nan 4.420 nan 0.000 0.272 234 P C -0.296 177.032 177.300 0.047 0.000 1.230 234 P CA -0.506 62.627 63.100 0.055 0.000 0.788 234 P CB 0.484 32.211 31.700 0.045 0.000 0.949 235 Q N 1.605 121.430 119.800 0.041 0.000 2.256 235 Q HA 0.252 4.593 4.340 0.000 0.000 0.254 235 Q C 1.024 177.031 176.000 0.012 0.000 0.916 235 Q CA -0.306 55.509 55.803 0.020 0.000 0.932 235 Q CB 1.214 29.958 28.738 0.010 0.000 1.207 235 Q HN 0.448 nan 8.270 nan 0.000 0.426 236 I N -0.615 119.956 120.570 0.003 0.000 2.490 236 I HA 0.200 4.370 4.170 0.000 0.000 0.234 236 I C 1.102 177.218 176.117 -0.002 0.000 1.066 236 I CA 0.102 61.403 61.300 0.002 0.000 1.405 236 I CB -0.613 37.387 38.000 0.001 0.000 1.191 236 I HN 0.485 nan 8.210 nan 0.000 0.433 237 G N 0.829 109.623 108.800 -0.010 0.000 2.334 237 G HA2 0.110 4.070 3.960 0.000 0.000 0.261 237 G HA3 0.110 4.070 3.960 0.000 0.000 0.261 237 G C 0.606 175.497 174.900 -0.014 0.000 1.257 237 G CA -0.103 44.990 45.100 -0.012 0.000 0.935 237 G HN 0.309 nan 8.290 nan 0.000 0.480 238 S N 1.233 116.928 115.700 -0.008 0.000 2.571 238 S HA -0.083 4.388 4.470 0.000 0.000 0.245 238 S C 1.824 176.416 174.600 -0.015 0.000 0.976 238 S CA 0.956 59.151 58.200 -0.008 0.000 0.954 238 S CB -0.519 62.681 63.200 -0.001 0.000 0.756 238 S HN 0.881 nan 8.310 nan 0.000 0.535 239 T N 1.098 115.640 114.554 -0.021 0.000 2.848 239 T HA 0.295 4.645 4.350 0.000 0.000 0.283 239 T C -0.375 174.294 174.700 -0.052 0.000 0.919 239 T CA -0.513 61.570 62.100 -0.028 0.000 1.071 239 T CB 0.502 69.354 68.868 -0.026 0.000 0.912 239 T HN 0.376 nan 8.240 nan 0.000 0.570 240 E N 2.817 122.979 120.200 -0.064 0.000 2.197 240 E HA 0.433 4.783 4.350 0.000 0.000 0.281 240 E C -0.861 175.615 176.600 -0.206 0.000 0.995 240 E CA -0.659 55.659 56.400 -0.136 0.000 0.808 240 E CB 1.039 30.671 29.700 -0.113 0.000 1.093 240 E HN 0.588 nan 8.360 nan 0.000 0.394 241 S N 3.842 119.333 115.700 -0.347 0.000 2.521 241 S HA 0.451 4.921 4.470 0.000 0.000 0.295 241 S C -1.479 172.848 174.600 -0.455 0.000 1.098 241 S CA -0.703 57.342 58.200 -0.259 0.000 0.999 241 S CB 0.793 63.925 63.200 -0.112 0.000 1.034 241 S HN 0.572 nan 8.310 nan 0.000 0.483 242 H N 2.213 121.433 119.070 0.250 0.000 2.806 242 H HA 0.419 4.975 4.556 0.000 0.000 0.367 242 H C -1.508 173.951 175.328 0.218 0.000 1.136 242 H CA -0.728 55.419 56.048 0.165 0.000 1.178 242 H CB 1.654 31.357 29.762 -0.098 0.000 1.718 242 H HN 0.546 nan 8.280 nan 0.000 0.540 243 D N 1.082 121.593 120.400 0.186 0.000 2.163 243 D HA 0.103 4.743 4.640 0.000 0.000 0.248 243 D C -0.419 175.826 176.300 -0.093 0.000 1.035 243 D CA -0.403 53.662 54.000 0.109 0.000 0.872 243 D CB 1.599 42.411 40.800 0.019 0.000 1.183 243 D HN 0.407 nan 8.370 nan 0.000 0.445 244 Y N 1.819 122.072 120.300 -0.078 0.000 2.486 244 Y HA 0.338 4.888 4.550 0.000 0.000 0.348 244 Y C -0.690 174.926 175.900 -0.474 0.000 1.000 244 Y CA -0.065 57.888 58.100 -0.246 0.000 1.253 244 Y CB 0.377 38.901 38.460 0.107 0.000 1.140 244 Y HN 0.033 nan 8.280 nan 0.000 0.526 245 V N 5.587 125.023 119.914 -0.796 0.000 2.680 245 V HA 0.454 4.574 4.120 0.000 0.000 0.309 245 V C -0.601 174.944 176.094 -0.916 0.000 1.052 245 V CA -0.962 60.836 62.300 -0.836 0.000 0.908 245 V CB 1.446 32.627 31.823 -1.070 0.000 1.001 245 V HN 0.850 nan 8.190 nan 0.000 0.431 246 c N 2.368 120.634 118.600 -0.556 0.000 2.634 246 c HA 0.665 5.236 4.570 0.000 0.000 0.313 246 c C -0.718 173.156 174.090 -0.360 0.000 1.198 246 c CA -0.838 55.197 56.329 -0.491 0.000 1.605 246 c CB 1.698 43.940 42.510 -0.445 0.000 2.196 246 c HN 0.859 nan 8.230 nan 0.000 0.486 247 D N 0.114 120.314 120.400 -0.333 0.000 2.340 247 D HA 0.395 5.035 4.640 0.000 0.000 0.240 247 D C -1.410 174.560 176.300 -0.550 0.000 1.001 247 D CA -0.159 53.698 54.000 -0.237 0.000 0.888 247 D CB 1.588 42.382 40.800 -0.009 0.000 1.310 247 D HN 0.508 nan 8.370 nan 0.000 0.474 248 Y N 0.788 121.104 120.300 0.025 0.000 2.369 248 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 248 Y C 0.161 176.062 175.900 0.003 0.000 0.961 248 Y CA -0.625 57.502 58.100 0.044 0.000 1.186 248 Y CB 1.079 39.595 38.460 0.093 0.000 1.139 248 Y HN 0.013 nan 8.280 nan 0.000 0.494 249 L N 3.945 125.210 121.223 0.070 0.000 2.325 249 L HA 0.422 4.762 4.340 0.000 0.000 0.278 249 L C -0.563 176.411 176.870 0.173 0.000 1.023 249 L CA -0.909 53.972 54.840 0.068 0.000 0.811 249 L CB 1.676 43.736 42.059 0.001 0.000 1.249 249 L HN 0.553 nan 8.230 nan 0.000 0.431 250 F N 4.089 124.088 119.950 0.082 0.000 2.444 250 F HA 0.446 4.973 4.527 0.001 0.000 0.360 250 F C -0.191 175.691 175.800 0.138 0.000 1.106 250 F CA -0.181 57.879 58.000 0.100 0.000 1.170 250 F CB 0.426 39.481 39.000 0.091 0.000 1.113 250 F HN 0.370 nan 8.300 nan 0.000 0.521 251 M N 5.368 125.006 119.600 0.064 0.000 2.393 251 M HA 0.297 4.777 4.480 0.000 0.000 0.299 251 M C -0.652 175.681 176.300 0.056 0.000 1.103 251 M CA -0.719 54.592 55.300 0.017 0.000 0.910 251 M CB 2.485 34.858 32.600 -0.379 0.000 1.659 251 M HN 0.514 nan 8.290 nan 0.000 0.445 252 E N 3.449 123.785 120.200 0.226 0.000 2.374 252 E HA 0.265 4.615 4.350 0.000 0.000 0.260 252 E C -2.224 174.523 176.600 0.246 0.000 1.101 252 E CA -1.596 54.944 56.400 0.234 0.000 0.907 252 E CB 0.406 30.262 29.700 0.259 0.000 1.014 252 E HN 0.284 nan 8.360 nan 0.000 0.427 253 P HA 0.088 nan 4.420 nan 0.000 0.269 253 P C -0.092 177.264 177.300 0.093 0.000 1.215 253 P CA 0.180 63.392 63.100 0.186 0.000 0.780 253 P CB 0.855 32.661 31.700 0.177 0.000 0.898 254 G N 0.526 109.345 108.800 0.032 0.000 2.362 254 G HA2 0.194 4.154 3.960 0.000 0.000 0.288 254 G HA3 0.194 4.154 3.960 0.000 0.000 0.288 254 G C -1.469 173.309 174.900 -0.203 0.000 1.305 254 G CA -0.650 44.372 45.100 -0.130 0.000 0.910 254 G HN 0.489 nan 8.290 nan 0.000 0.518 255 T N 0.510 114.840 114.554 -0.374 0.000 2.867 255 T HA 0.709 5.059 4.350 0.000 0.000 0.282 255 T C -1.147 173.145 174.700 -0.681 0.000 1.000 255 T CA 0.201 62.070 62.100 -0.384 0.000 1.042 255 T CB 0.956 69.663 68.868 -0.268 0.000 0.973 255 T HN 0.418 nan 8.240 nan 0.000 0.465 256 Y N 0.857 120.739 120.300 -0.697 0.000 2.581 256 Y HA 0.417 4.967 4.550 0.000 0.000 0.345 256 Y C 0.331 175.848 175.900 -0.639 0.000 1.036 256 Y CA -1.381 56.265 58.100 -0.756 0.000 1.042 256 Y CB 1.661 39.355 38.460 -1.276 0.000 1.289 256 Y HN 0.437 nan 8.280 nan 0.000 0.471 257 N N 1.215 119.847 118.700 -0.115 0.000 2.455 257 N HA 0.504 5.244 4.740 0.000 0.000 0.280 257 N C -0.926 174.742 175.510 0.262 0.000 1.055 257 N CA -0.327 52.746 53.050 0.038 0.000 0.961 257 N CB 1.709 40.248 38.487 0.088 0.000 1.121 257 N HN 0.728 nan 8.380 nan 0.000 0.476 258 A N 1.776 124.822 122.820 0.377 0.000 2.294 258 A HA 0.467 4.787 4.320 0.000 0.000 0.316 258 A C 0.014 177.790 177.584 0.319 0.000 1.359 258 A CA -0.401 51.930 52.037 0.490 0.000 0.956 258 A CB 0.071 19.353 19.000 0.470 0.000 1.155 258 A HN 0.490 nan 8.150 nan 0.000 0.544 259 S N 0.803 116.692 115.700 0.316 0.000 2.593 259 S HA 0.781 5.251 4.470 0.000 0.000 0.297 259 S C 0.096 174.812 174.600 0.194 0.000 1.112 259 S CA -0.432 57.899 58.200 0.217 0.000 1.043 259 S CB 1.665 64.989 63.200 0.206 0.000 1.054 259 S HN 0.844 nan 8.310 nan 0.000 0.516 260 T N -0.126 114.507 114.554 0.131 0.000 2.909 260 T HA 0.362 4.712 4.350 0.000 0.000 0.299 260 T C 0.886 175.636 174.700 0.083 0.000 1.073 260 T CA -0.581 61.574 62.100 0.092 0.000 0.999 260 T CB 1.160 70.047 68.868 0.031 0.000 1.098 260 T HN 0.472 nan 8.240 nan 0.000 0.477 261 V N 0.947 120.919 119.914 0.097 0.000 3.217 261 V HA 0.601 4.722 4.120 0.000 0.000 0.264 261 V C 0.925 177.048 176.094 0.049 0.000 1.135 261 V CA 1.086 63.450 62.300 0.107 0.000 1.142 261 V CB -1.065 30.883 31.823 0.209 0.000 0.754 261 V HN 1.336 nan 8.190 nan 0.000 0.484 262 G N -0.719 108.077 108.800 -0.006 0.000 2.343 262 G HA2 0.404 4.364 3.960 0.000 0.000 0.298 262 G HA3 0.404 4.364 3.960 0.000 0.000 0.298 262 G C -0.289 174.481 174.900 -0.216 0.000 1.644 262 G CA 0.314 45.370 45.100 -0.074 0.000 0.958 262 G HN 0.568 nan 8.290 nan 0.000 0.702 263 K N -0.890 119.333 120.400 -0.295 0.000 8.623 263 K HA -0.264 4.057 4.320 0.000 0.000 0.494 263 K C 0.214 176.434 176.600 -0.633 0.000 0.366 263 K CA 2.751 58.705 56.287 -0.556 0.000 1.954 263 K CB -1.962 29.989 32.500 -0.916 0.000 0.699 263 K HN 0.973 nan 8.250 nan 0.000 0.968 264 F N 1.070 120.836 119.950 -0.306 0.000 2.404 264 F HA 0.535 5.062 4.527 0.000 0.000 0.345 264 F C 0.266 175.886 175.800 -0.300 0.000 1.110 264 F CA -0.898 56.844 58.000 -0.431 0.000 1.130 264 F CB 1.180 39.587 39.000 -0.989 0.000 1.129 264 F HN 0.093 nan 8.300 nan 0.000 0.500 265 L N 4.265 125.475 121.223 -0.022 0.000 2.381 265 L HA 0.749 5.090 4.340 0.000 0.000 0.274 265 L C -1.281 175.610 176.870 0.034 0.000 0.988 265 L CA -0.595 54.272 54.840 0.045 0.000 0.824 265 L CB 1.827 43.950 42.059 0.107 0.000 1.263 265 L HN 0.394 nan 8.230 nan 0.000 0.410 266 V N 6.061 126.021 119.914 0.077 0.000 2.483 266 V HA 0.594 4.714 4.120 0.000 0.000 0.297 266 V C -1.239 174.969 176.094 0.190 0.000 1.027 266 V CA -0.533 61.778 62.300 0.019 0.000 0.855 266 V CB 1.388 33.180 31.823 -0.051 0.000 0.995 266 V HN 0.716 nan 8.190 nan 0.000 0.424 267 Y N 4.425 124.718 120.300 -0.012 0.000 2.544 267 Y HA 0.859 5.409 4.550 0.000 0.000 0.342 267 Y C -3.185 172.496 175.900 -0.364 0.000 1.062 267 Y CA -3.181 54.770 58.100 -0.249 0.000 1.023 267 Y CB 1.953 40.275 38.460 -0.230 0.000 1.308 267 Y HN 0.418 nan 8.280 nan 0.000 0.457 268 P HA 0.179 nan 4.420 nan 0.000 0.278 268 P C 0.183 177.345 177.300 -0.231 0.000 1.238 268 P CA -0.117 62.740 63.100 -0.406 0.000 0.794 268 P CB 1.988 33.355 31.700 -0.554 0.000 0.955 269 T N -1.098 113.339 114.554 -0.196 0.000 2.975 269 T HA 0.271 4.622 4.350 0.000 0.000 0.257 269 T C 0.372 174.994 174.700 -0.131 0.000 1.003 269 T CA 0.043 62.077 62.100 -0.110 0.000 0.932 269 T CB 0.140 68.942 68.868 -0.111 0.000 1.087 269 T HN 0.343 nan 8.240 nan 0.000 0.512 270 K N 1.259 121.553 120.400 -0.178 0.000 2.508 270 K HA 0.687 5.007 4.320 0.000 0.000 0.260 270 K C -1.255 175.231 176.600 -0.191 0.000 0.949 270 K CA -0.782 55.394 56.287 -0.186 0.000 0.834 270 K CB 2.449 34.813 32.500 -0.226 0.000 1.365 270 K HN 0.244 nan 8.250 nan 0.000 0.437 271 S N 0.139 115.743 115.700 -0.160 0.000 2.588 271 S HA 0.449 4.919 4.470 0.000 0.000 0.275 271 S C -1.365 173.155 174.600 -0.134 0.000 1.130 271 S CA -0.885 57.264 58.200 -0.085 0.000 0.855 271 S CB 0.524 63.759 63.200 0.057 0.000 1.116 271 S HN 0.503 nan 8.310 nan 0.000 0.472 272 Y N 0.952 121.276 120.300 0.041 0.000 2.539 272 Y HA 0.352 4.902 4.550 0.001 0.000 0.352 272 Y C 1.072 176.939 175.900 -0.055 0.000 1.004 272 Y CA -0.414 57.697 58.100 0.018 0.000 1.278 272 Y CB 0.452 38.929 38.460 0.030 0.000 1.136 272 Y HN 0.884 nan 8.280 nan 0.000 0.528 273 c N 7.329 125.937 118.600 0.015 0.000 2.576 273 c HA 0.562 5.132 4.570 0.000 0.000 0.401 273 c C -0.229 173.789 174.090 -0.120 0.000 1.314 273 c CA -0.687 55.505 56.329 -0.228 0.000 1.855 273 c CB -1.544 40.864 42.510 -0.170 0.000 2.537 273 c HN 0.826 nan 8.230 nan 0.000 0.578 274 M N 5.918 125.390 119.600 -0.213 0.000 2.457 274 M HA 0.381 4.861 4.480 0.000 0.000 0.300 274 M C -0.658 175.584 176.300 -0.098 0.000 1.141 274 M CA -0.482 54.764 55.300 -0.091 0.000 0.901 274 M CB 2.097 34.648 32.600 -0.081 0.000 1.687 274 M HN 0.802 nan 8.290 nan 0.000 0.449 275 D N 0.812 121.200 120.400 -0.019 0.000 2.511 275 D HA 0.487 5.127 4.640 0.000 0.000 0.276 275 D C -0.693 175.617 176.300 0.017 0.000 1.220 275 D CA -0.305 53.693 54.000 -0.003 0.000 1.077 275 D CB 0.571 41.386 40.800 0.025 0.000 1.126 275 D HN 0.426 nan 8.370 nan 0.000 0.583 276 T N -0.329 114.244 114.554 0.032 0.000 2.824 276 T HA 0.530 4.880 4.350 0.000 0.000 0.282 276 T C -0.221 174.505 174.700 0.044 0.000 0.993 276 T CA -0.769 61.360 62.100 0.048 0.000 0.967 276 T CB 0.928 69.832 68.868 0.060 0.000 0.960 276 T HN 0.479 nan 8.240 nan 0.000 0.441 277 M N 1.694 121.320 119.600 0.043 0.000 2.578 277 M HA 0.647 5.127 4.480 0.000 0.000 0.321 277 M C 0.018 176.339 176.300 0.036 0.000 1.182 277 M CA -0.846 54.475 55.300 0.035 0.000 0.965 277 M CB 1.197 33.812 32.600 0.025 0.000 1.694 277 M HN 0.077 nan 8.290 nan 0.000 0.461 278 N N 1.686 120.405 118.700 0.031 0.000 2.383 278 N HA 0.284 5.025 4.740 0.000 0.000 0.192 278 N C -0.328 175.199 175.510 0.027 0.000 1.141 278 N CA 0.224 53.293 53.050 0.032 0.000 0.851 278 N CB -0.374 38.132 38.487 0.031 0.000 0.976 278 N HN 0.715 nan 8.380 nan 0.000 0.465 279 I N -3.368 117.214 120.570 0.021 0.000 2.846 279 I HA 0.518 4.688 4.170 0.000 0.000 0.307 279 I C -0.768 175.353 176.117 0.007 0.000 1.053 279 I CA -0.743 60.565 61.300 0.012 0.000 1.050 279 I CB 2.171 40.171 38.000 0.000 0.000 1.239 279 I HN -0.343 nan 8.210 nan 0.000 0.439 280 T N 4.147 118.703 114.554 0.003 0.000 2.788 280 T HA 0.535 4.885 4.350 0.000 0.000 0.296 280 T C -0.388 174.291 174.700 -0.035 0.000 1.009 280 T CA -0.366 61.738 62.100 0.006 0.000 0.949 280 T CB 1.193 70.078 68.868 0.029 0.000 0.946 280 T HN 0.408 nan 8.240 nan 0.000 0.453 281 V N 6.744 126.614 119.914 -0.073 0.000 2.487 281 V HA 0.431 4.551 4.120 0.000 0.000 0.298 281 V C -2.275 173.742 176.094 -0.130 0.000 1.028 281 V CA -2.388 59.779 62.300 -0.222 0.000 0.860 281 V CB 1.792 33.408 31.823 -0.346 0.000 0.991 281 V HN 0.612 nan 8.190 nan 0.000 0.427 282 P HA 0.176 nan 4.420 nan 0.000 0.271 282 P C -0.186 177.170 177.300 0.093 0.000 1.218 282 P CA 0.083 63.218 63.100 0.059 0.000 0.780 282 P CB 0.790 32.563 31.700 0.123 0.000 0.901 283 V N 0.714 120.714 119.914 0.144 0.000 3.214 283 V HA 0.366 4.487 4.120 0.000 0.000 0.306 283 V C -0.110 176.086 176.094 0.170 0.000 1.078 283 V CA -0.414 62.017 62.300 0.219 0.000 1.077 283 V CB 0.163 32.186 31.823 0.333 0.000 1.121 283 V HN 0.420 nan 8.190 nan 0.000 0.468 284 Q N 1.187 121.149 119.800 0.270 0.000 2.333 284 Q HA 0.782 5.123 4.340 0.000 0.000 0.267 284 Q C -0.672 175.499 176.000 0.285 0.000 1.012 284 Q CA -0.531 55.422 55.803 0.250 0.000 0.824 284 Q CB 2.103 31.080 28.738 0.399 0.000 1.290 284 Q HN 1.182 nan 8.270 nan 0.000 0.449 285 A N 2.063 124.981 122.820 0.164 0.000 2.371 285 A HA 0.707 5.027 4.320 0.000 0.000 0.311 285 A C -0.946 176.838 177.584 0.333 0.000 1.068 285 A CA -0.567 51.619 52.037 0.248 0.000 0.744 285 A CB 1.324 20.313 19.000 -0.018 0.000 1.239 285 A HN 0.484 nan 8.150 nan 0.000 0.435 286 V N 2.405 122.546 119.914 0.378 0.000 2.483 286 V HA 0.329 4.450 4.120 0.000 0.000 0.295 286 V C 0.376 176.696 176.094 0.376 0.000 1.035 286 V CA -0.638 61.810 62.300 0.247 0.000 0.896 286 V CB 1.547 33.393 31.823 0.038 0.000 0.986 286 V HN 1.051 nan 8.190 nan 0.000 0.447 287 Q N 3.077 123.003 119.800 0.211 0.000 2.269 287 Q HA 0.007 4.347 4.340 0.000 0.000 0.300 287 Q C -0.041 176.196 176.000 0.394 0.000 1.070 287 Q CA 0.959 56.969 55.803 0.344 0.000 0.957 287 Q CB 0.607 29.465 28.738 0.200 0.000 1.131 287 Q HN 0.818 nan 8.270 nan 0.000 0.377 288 S N 5.977 121.839 115.700 0.270 0.000 2.601 288 S HA 0.643 5.113 4.470 0.000 0.000 0.312 288 S C -0.685 173.870 174.600 -0.075 0.000 1.107 288 S CA -0.771 57.476 58.200 0.078 0.000 1.129 288 S CB -0.551 62.606 63.200 -0.070 0.000 0.982 288 S HN 0.594 nan 8.310 nan 0.000 0.469 289 I N 0.447 120.971 120.570 -0.077 0.000 3.264 289 I HA 0.777 4.947 4.170 0.000 0.000 0.315 289 I C -1.116 174.822 176.117 -0.299 0.000 1.154 289 I CA -1.674 59.535 61.300 -0.153 0.000 0.962 289 I CB 1.336 39.389 38.000 0.088 0.000 1.265 289 I HN 0.490 nan 8.210 nan 0.000 0.463 290 W N 1.457 122.741 121.300 -0.025 0.000 2.332 290 W HA 0.568 5.228 4.660 0.000 0.000 0.351 290 W C 0.909 177.445 176.519 0.029 0.000 1.195 290 W CA -0.497 56.807 57.345 -0.068 0.000 1.334 290 W CB 1.121 30.631 29.460 0.084 0.000 1.206 290 W HN 0.671 nan 8.180 nan 0.000 0.637 291 S N -0.149 115.750 115.700 0.331 0.000 2.580 291 S HA -0.034 4.437 4.470 0.000 0.000 0.261 291 S C 0.710 175.414 174.600 0.174 0.000 1.366 291 S CA -0.139 58.218 58.200 0.262 0.000 0.996 291 S CB 0.622 63.941 63.200 0.198 0.000 0.902 291 S HN 0.652 nan 8.310 nan 0.000 0.566 292 E N 0.622 120.878 120.200 0.093 0.000 2.338 292 E HA -0.189 4.161 4.350 0.000 0.000 0.197 292 E C 2.131 178.699 176.600 -0.052 0.000 1.007 292 E CA 1.120 57.547 56.400 0.045 0.000 0.849 292 E CB -0.221 29.499 29.700 0.035 0.000 0.774 292 E HN 0.867 nan 8.360 nan 0.000 0.506 293 Q N -0.308 119.368 119.800 -0.206 0.000 2.435 293 Q HA -0.061 4.279 4.340 0.000 0.000 0.207 293 Q C -0.050 175.626 176.000 -0.538 0.000 0.956 293 Q CA 0.624 56.185 55.803 -0.404 0.000 0.917 293 Q CB 0.009 28.407 28.738 -0.565 0.000 0.997 293 Q HN 0.282 nan 8.270 nan 0.000 0.497 294 Y N 0.101 120.367 120.300 -0.056 0.000 2.549 294 Y HA 0.629 5.179 4.550 0.001 0.000 0.339 294 Y C -0.103 175.812 175.900 0.026 0.000 1.053 294 Y CA -1.603 56.422 58.100 -0.125 0.000 1.105 294 Y CB 1.450 39.648 38.460 -0.436 0.000 1.258 294 Y HN 0.005 nan 8.280 nan 0.000 0.478 295 A N 1.879 124.824 122.820 0.208 0.000 2.404 295 A HA 0.525 4.845 4.320 0.000 0.000 0.273 295 A C -0.284 177.494 177.584 0.322 0.000 1.144 295 A CA -0.198 51.959 52.037 0.200 0.000 0.806 295 A CB -0.078 18.997 19.000 0.125 0.000 1.080 295 A HN 0.675 nan 8.150 nan 0.000 0.509 296 S N 0.815 116.687 115.700 0.286 0.000 2.767 296 S HA 0.679 5.149 4.470 0.000 0.000 0.300 296 S C -0.368 174.330 174.600 0.164 0.000 1.123 296 S CA -0.314 58.036 58.200 0.250 0.000 0.992 296 S CB 1.314 64.635 63.200 0.203 0.000 1.138 296 S HN 0.917 nan 8.310 nan 0.000 0.550 297 D N -1.399 119.076 120.400 0.124 0.000 2.592 297 D HA 0.467 5.107 4.640 0.000 0.000 0.263 297 D C -1.095 175.252 176.300 0.077 0.000 1.132 297 D CA -0.575 53.488 54.000 0.105 0.000 0.996 297 D CB 0.670 41.541 40.800 0.118 0.000 1.442 297 D HN 0.291 nan 8.370 nan 0.000 0.486 298 D N -1.363 119.071 120.400 0.056 0.000 2.643 298 D HA 0.368 5.008 4.640 0.000 0.000 0.244 298 D C 1.165 177.443 176.300 -0.037 0.000 1.257 298 D CA -0.153 53.861 54.000 0.024 0.000 0.831 298 D CB 0.215 41.030 40.800 0.025 0.000 1.043 298 D HN 0.463 nan 8.370 nan 0.000 0.488 299 A N 0.318 123.123 122.820 -0.026 0.000 1.933 299 A HA -0.123 4.197 4.320 0.000 0.000 0.218 299 A C 1.956 179.460 177.584 -0.133 0.000 1.175 299 A CA 0.768 52.772 52.037 -0.056 0.000 0.628 299 A CB -0.317 18.671 19.000 -0.020 0.000 0.814 299 A HN 0.343 nan 8.150 nan 0.000 0.444 300 I N 0.062 120.529 120.570 -0.172 0.000 2.179 300 I HA -0.168 4.002 4.170 0.000 0.000 0.242 300 I C 2.684 178.562 176.117 -0.400 0.000 1.088 300 I CA 1.492 62.671 61.300 -0.202 0.000 1.357 300 I CB -1.994 35.967 38.000 -0.064 0.000 1.051 300 I HN 0.336 nan 8.210 nan 0.000 0.409 301 G N 0.204 108.615 108.800 -0.649 0.000 2.418 301 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 301 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 301 G C 1.502 176.009 174.900 -0.655 0.000 1.158 301 G CA 0.267 44.560 45.100 -1.345 0.000 0.771 301 G HN 0.318 nan 8.290 nan 0.000 0.545 302 Q N 0.453 120.064 119.800 -0.315 0.000 2.167 302 Q HA 0.080 4.421 4.340 0.000 0.000 0.202 302 Q C 2.818 178.755 176.000 -0.106 0.000 0.970 302 Q CA 1.315 57.019 55.803 -0.165 0.000 0.855 302 Q CB -0.547 28.141 28.738 -0.084 0.000 0.911 302 Q HN 0.473 nan 8.270 nan 0.000 0.438 303 A N -0.253 122.519 122.820 -0.080 0.000 1.970 303 A HA -0.060 4.260 4.320 0.000 0.000 0.216 303 A C 1.337 179.052 177.584 0.218 0.000 1.170 303 A CA 0.503 52.582 52.037 0.069 0.000 0.645 303 A CB -0.281 18.747 19.000 0.046 0.000 0.816 303 A HN 0.401 nan 8.150 nan 0.000 0.447 304 c N 2.759 121.366 118.600 0.013 0.000 2.210 304 c HA 0.513 5.083 4.570 0.000 0.000 0.377 304 c C -0.334 173.599 174.090 -0.261 0.000 1.037 304 c CA -0.901 55.356 56.329 -0.119 0.000 1.405 304 c CB -1.851 40.496 42.510 -0.272 0.000 1.802 304 c HN 0.274 nan 8.230 nan 0.000 0.495 305 K N 3.522 123.666 120.400 -0.427 0.000 2.328 305 K HA 0.650 4.971 4.320 0.000 0.000 0.246 305 K C 0.003 176.138 176.600 -0.774 0.000 0.955 305 K CA -0.252 55.735 56.287 -0.500 0.000 0.817 305 K CB 1.827 34.122 32.500 -0.342 0.000 1.208 305 K HN 0.649 nan 8.250 nan 0.000 0.432 306 A N 2.740 125.315 122.820 -0.408 0.000 2.520 306 A HA 0.194 4.514 4.320 0.000 0.000 0.235 306 A C -1.350 176.049 177.584 -0.308 0.000 1.065 306 A CA -0.405 51.451 52.037 -0.301 0.000 0.764 306 A CB -0.290 18.631 19.000 -0.133 0.000 1.002 306 A HN 0.491 nan 8.150 nan 0.000 0.502 307 P HA 0.071 nan 4.420 nan 0.000 0.261 307 P C 0.137 177.422 177.300 -0.025 0.000 1.268 307 P CA 0.689 63.755 63.100 -0.056 0.000 0.833 307 P CB -0.067 31.664 31.700 0.051 0.000 1.231 308 Y N -2.149 118.162 120.300 0.019 0.000 2.458 308 Y HA 0.481 5.032 4.550 0.000 0.000 0.254 308 Y C 0.665 176.565 175.900 0.001 0.000 1.120 308 Y CA -1.205 56.908 58.100 0.022 0.000 1.282 308 Y CB -0.678 37.802 38.460 0.033 0.000 1.109 308 Y HN -0.092 nan 8.280 nan 0.000 0.526 309 c N 1.456 119.925 118.600 -0.218 0.000 2.782 309 c HA 0.642 5.213 4.570 0.000 0.000 0.328 309 c C -0.816 173.155 174.090 -0.198 0.000 1.145 309 c CA -1.301 54.921 56.329 -0.177 0.000 1.358 309 c CB 0.374 42.726 42.510 -0.264 0.000 1.841 309 c HN 0.342 nan 8.230 nan 0.000 0.477 310 I N 5.533 126.015 120.570 -0.148 0.000 2.307 310 I HA 0.297 4.467 4.170 0.000 0.000 0.289 310 I C -0.458 175.452 176.117 -0.346 0.000 1.021 310 I CA -0.164 60.995 61.300 -0.235 0.000 1.224 310 I CB 0.658 38.525 38.000 -0.222 0.000 1.376 310 I HN 0.528 nan 8.210 nan 0.000 0.470 311 F N 8.117 127.800 119.950 -0.446 0.000 2.411 311 F HA 0.384 4.911 4.527 0.000 0.000 0.355 311 F C -0.872 174.683 175.800 -0.409 0.000 1.117 311 F CA -0.851 56.944 58.000 -0.342 0.000 1.139 311 F CB 0.397 39.288 39.000 -0.182 0.000 1.120 311 F HN 0.224 nan 8.300 nan 0.000 0.493 312 Y N 5.189 125.192 120.300 -0.495 0.000 2.595 312 Y HA 0.265 4.815 4.550 0.000 0.000 0.336 312 Y C 0.456 175.879 175.900 -0.795 0.000 0.996 312 Y CA -0.845 56.942 58.100 -0.520 0.000 1.260 312 Y CB 0.007 38.172 38.460 -0.492 0.000 1.108 312 Y HN 0.516 nan 8.280 nan 0.000 0.509 313 N N 2.621 120.927 118.700 -0.657 0.000 2.483 313 N HA 0.179 4.919 4.740 0.000 0.000 0.269 313 N C -0.574 174.897 175.510 -0.064 0.000 1.209 313 N CA -0.436 52.297 53.050 -0.528 0.000 0.969 313 N CB 0.760 39.103 38.487 -0.241 0.000 1.173 313 N HN 0.473 nan 8.380 nan 0.000 0.475 314 K N -0.194 120.205 120.400 -0.003 0.000 2.249 314 K HA 0.139 4.459 4.320 0.000 0.000 0.280 314 K C 0.733 177.353 176.600 0.032 0.000 1.033 314 K CA -0.167 56.148 56.287 0.047 0.000 0.946 314 K CB 0.751 33.295 32.500 0.074 0.000 1.005 314 K HN 0.677 nan 8.250 nan 0.000 0.469 315 T N -2.433 112.123 114.554 0.004 0.000 3.069 315 T HA 0.001 4.351 4.350 0.000 0.000 0.252 315 T C 0.738 175.436 174.700 -0.002 0.000 1.053 315 T CA -0.130 61.960 62.100 -0.017 0.000 0.964 315 T CB -0.068 68.759 68.868 -0.068 0.000 1.005 315 T HN 0.632 nan 8.240 nan 0.000 0.532 316 T N -0.249 114.310 114.554 0.008 0.000 2.930 316 T HA 0.724 5.075 4.350 0.000 0.000 0.290 316 T C -3.233 171.493 174.700 0.043 0.000 1.052 316 T CA -2.214 59.894 62.100 0.013 0.000 1.017 316 T CB 1.793 70.656 68.868 -0.008 0.000 1.137 316 T HN -0.145 nan 8.240 nan 0.000 0.511 317 P HA 0.188 nan 4.420 nan 0.000 0.274 317 P C -1.024 176.347 177.300 0.119 0.000 1.256 317 P CA -0.610 62.552 63.100 0.104 0.000 0.795 317 P CB 0.085 31.842 31.700 0.095 0.000 1.038 318 Y N 0.764 121.114 120.300 0.084 0.000 2.697 318 Y HA 0.116 4.666 4.550 0.000 0.000 0.349 318 Y C -0.166 175.781 175.900 0.080 0.000 1.120 318 Y CA 1.088 59.243 58.100 0.092 0.000 1.468 318 Y CB -0.445 38.087 38.460 0.120 0.000 1.182 318 Y HN 0.141 nan 8.280 nan 0.000 0.525 319 T N 5.854 120.373 114.554 -0.059 0.000 2.864 319 T HA 0.403 4.753 4.350 0.000 0.000 0.299 319 T C -0.941 173.741 174.700 -0.031 0.000 1.011 319 T CA -0.667 61.438 62.100 0.009 0.000 0.975 319 T CB 0.842 69.705 68.868 -0.010 0.000 0.962 319 T HN 0.261 nan 8.240 nan 0.000 0.448 320 V N 3.977 123.929 119.914 0.064 0.000 2.370 320 V HA 0.383 4.503 4.120 0.000 0.000 0.283 320 V C 1.369 177.496 176.094 0.055 0.000 1.023 320 V CA -0.500 61.843 62.300 0.071 0.000 0.857 320 V CB 1.290 33.212 31.823 0.165 0.000 0.985 320 V HN 1.111 nan 8.190 nan 0.000 0.443 321 T N 0.090 114.663 114.554 0.033 0.000 3.000 321 T HA 0.154 4.504 4.350 0.000 0.000 0.248 321 T C 0.730 175.451 174.700 0.034 0.000 1.034 321 T CA 0.177 62.294 62.100 0.029 0.000 1.060 321 T CB 0.062 68.939 68.868 0.015 0.000 0.983 321 T HN 0.425 nan 8.240 nan 0.000 0.482 322 N N 1.062 119.785 118.700 0.039 0.000 2.711 322 N HA 0.513 5.253 4.740 0.000 0.000 0.263 322 N C -0.516 175.028 175.510 0.056 0.000 1.667 322 N CA -0.221 52.853 53.050 0.040 0.000 0.785 322 N CB 0.978 39.482 38.487 0.028 0.000 1.231 322 N HN 0.573 nan 8.380 nan 0.000 0.503 323 G N -1.246 107.600 108.800 0.077 0.000 2.788 323 G HA2 0.326 4.286 3.960 0.000 0.000 0.293 323 G HA3 0.326 4.286 3.960 0.000 0.000 0.293 323 G C 0.447 175.410 174.900 0.104 0.000 1.392 323 G CA -0.321 44.843 45.100 0.107 0.000 0.810 323 G HN 0.160 nan 8.290 nan 0.000 0.508 324 S N -1.345 114.426 115.700 0.119 0.000 2.470 324 S HA 0.223 4.694 4.470 0.000 0.000 0.225 324 S C 0.493 175.148 174.600 0.092 0.000 1.006 324 S CA 1.374 59.617 58.200 0.072 0.000 0.934 324 S CB -0.271 62.940 63.200 0.017 0.000 0.778 324 S HN 0.935 nan 8.310 nan 0.000 0.517 325 D N -1.311 119.191 120.400 0.170 0.000 2.779 325 D HA 0.570 5.211 4.640 0.000 0.000 0.331 325 D C 0.486 176.926 176.300 0.234 0.000 1.331 325 D CA -0.242 53.867 54.000 0.181 0.000 0.866 325 D CB 0.591 41.499 40.800 0.181 0.000 1.409 325 D HN -0.013 nan 8.370 nan 0.000 0.486 326 A N -0.521 122.420 122.820 0.201 0.000 2.125 326 A HA -0.111 4.209 4.320 0.000 0.000 0.219 326 A C 1.115 178.871 177.584 0.287 0.000 1.156 326 A CA 1.101 53.264 52.037 0.210 0.000 0.671 326 A CB -0.743 18.338 19.000 0.136 0.000 0.794 326 A HN 0.495 nan 8.150 nan 0.000 0.459 327 N N -0.712 118.143 118.700 0.259 0.000 2.204 327 N HA 0.107 4.847 4.740 0.000 0.000 0.219 327 N C -1.104 174.245 175.510 -0.268 0.000 1.151 327 N CA 0.152 53.201 53.050 -0.002 0.000 0.867 327 N CB 0.338 38.875 38.487 0.082 0.000 1.043 327 N HN 0.587 nan 8.380 nan 0.000 0.516 328 H N -0.981 118.281 119.070 0.321 0.000 3.108 328 H HA 0.459 5.016 4.556 0.001 0.000 0.329 328 H C 0.282 175.794 175.328 0.306 0.000 0.978 328 H CA -0.267 55.969 56.048 0.313 0.000 1.413 328 H CB 1.442 31.307 29.762 0.172 0.000 1.670 328 H HN 0.114 nan 8.280 nan 0.000 0.512 329 G N 2.867 111.899 108.800 0.387 0.000 2.338 329 G HA2 -0.197 3.764 3.960 0.000 0.000 0.115 329 G HA3 -0.197 3.764 3.960 0.000 0.000 0.115 329 G C -0.674 174.231 174.900 0.009 0.000 1.053 329 G CA -0.643 44.563 45.100 0.177 0.000 0.733 329 G HN 0.678 nan 8.290 nan 0.000 0.482 330 D N 0.133 120.397 120.400 -0.226 0.000 2.417 330 D HA 0.355 4.996 4.640 0.000 0.000 0.250 330 D C 1.362 177.517 176.300 -0.241 0.000 1.166 330 D CA -0.003 53.674 54.000 -0.537 0.000 0.881 330 D CB 0.697 40.778 40.800 -1.199 0.000 1.164 330 D HN 0.074 nan 8.370 nan 0.000 0.467 331 D N 2.896 123.194 120.400 -0.170 0.000 2.117 331 D HA -0.174 4.466 4.640 0.000 0.000 0.197 331 D C 1.448 177.693 176.300 -0.092 0.000 0.987 331 D CA 0.873 54.817 54.000 -0.093 0.000 0.829 331 D CB 0.040 40.805 40.800 -0.059 0.000 0.961 331 D HN 0.740 nan 8.370 nan 0.000 0.460 332 E N 0.666 120.798 120.200 -0.114 0.000 2.047 332 E HA -0.130 4.220 4.350 0.000 0.000 0.191 332 E C 2.126 178.668 176.600 -0.097 0.000 0.987 332 E CA 0.773 57.123 56.400 -0.082 0.000 0.799 332 E CB 0.164 29.825 29.700 -0.066 0.000 0.752 332 E HN -0.030 nan 8.360 nan 0.000 0.449 333 V N 1.232 121.058 119.914 -0.147 0.000 2.407 333 V HA -0.235 3.886 4.120 0.000 0.000 0.248 333 V C 2.476 178.475 176.094 -0.158 0.000 1.055 333 V CA 2.012 64.200 62.300 -0.188 0.000 1.049 333 V CB -0.568 31.116 31.823 -0.233 0.000 0.662 333 V HN 0.258 nan 8.190 nan 0.000 0.455 334 R N -0.898 119.538 120.500 -0.107 0.000 2.091 334 R HA -0.222 4.119 4.340 0.000 0.000 0.238 334 R C 2.262 178.542 176.300 -0.033 0.000 1.136 334 R CA 2.009 58.073 56.100 -0.060 0.000 0.959 334 R CB -0.415 29.864 30.300 -0.035 0.000 0.856 334 R HN 0.393 nan 8.270 nan 0.000 0.437 335 M N 0.290 119.877 119.600 -0.022 0.000 2.099 335 M HA -0.100 4.381 4.480 0.000 0.000 0.262 335 M C 1.962 178.302 176.300 0.068 0.000 1.067 335 M CA 1.760 57.083 55.300 0.039 0.000 1.124 335 M CB -0.072 32.538 32.600 0.016 0.000 1.353 335 M HN 0.049 nan 8.290 nan 0.000 0.410 336 M N -0.962 118.606 119.600 -0.052 0.000 2.108 336 M HA -0.233 4.247 4.480 0.000 0.000 0.261 336 M C 1.827 178.065 176.300 -0.104 0.000 1.066 336 M CA 1.421 56.633 55.300 -0.146 0.000 1.107 336 M CB -0.459 31.957 32.600 -0.307 0.000 1.356 336 M HN 0.242 nan 8.290 nan 0.000 0.406 337 M N -0.179 119.354 119.600 -0.111 0.000 2.460 337 M HA -0.119 4.361 4.480 0.000 0.000 0.263 337 M C 1.876 178.151 176.300 -0.040 0.000 1.071 337 M CA 1.147 56.394 55.300 -0.088 0.000 1.096 337 M CB -1.054 31.494 32.600 -0.086 0.000 1.408 337 M HN 0.285 nan 8.290 nan 0.000 0.463 338 Q N -0.080 119.713 119.800 -0.012 0.000 2.234 338 Q HA -0.090 4.251 4.340 0.000 0.000 0.206 338 Q C 2.146 178.034 176.000 -0.187 0.000 0.980 338 Q CA 1.607 57.368 55.803 -0.070 0.000 0.869 338 Q CB -0.953 27.748 28.738 -0.062 0.000 0.912 338 Q HN 0.643 nan 8.270 nan 0.000 0.436 339 G N 0.932 109.664 108.800 -0.114 0.000 2.469 339 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 339 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 339 G C 1.425 176.197 174.900 -0.213 0.000 1.136 339 G CA 0.507 45.502 45.100 -0.176 0.000 0.759 339 G HN 0.338 nan 8.290 nan 0.000 0.562 340 L N -0.109 121.016 121.223 -0.163 0.000 2.465 340 L HA 0.154 4.495 4.340 0.000 0.000 0.224 340 L C 2.214 179.070 176.870 -0.024 0.000 1.145 340 L CA 0.099 54.846 54.840 -0.156 0.000 0.834 340 L CB -0.087 41.888 42.059 -0.141 0.000 0.944 340 L HN 0.207 nan 8.230 nan 0.000 0.451 341 L N -1.068 120.121 121.223 -0.056 0.000 2.567 341 L HA 0.086 4.426 4.340 0.000 0.000 0.225 341 L C 1.019 177.829 176.870 -0.099 0.000 1.119 341 L CA -0.026 54.803 54.840 -0.018 0.000 0.871 341 L CB -0.157 41.881 42.059 -0.035 0.000 1.036 341 L HN 0.131 nan 8.230 nan 0.000 0.459 342 R N 0.798 121.175 120.500 -0.205 0.000 2.531 342 R HA 0.119 4.459 4.340 0.000 0.000 0.273 342 R C 0.252 176.403 176.300 -0.249 0.000 1.070 342 R CA -0.642 55.316 56.100 -0.237 0.000 1.112 342 R CB 0.419 30.545 30.300 -0.290 0.000 1.049 342 R HN -0.101 nan 8.270 nan 0.000 0.508 343 N N 0.711 119.302 118.700 -0.181 0.000 2.427 343 N HA -0.016 4.724 4.740 0.000 0.000 0.269 343 N C -1.433 173.973 175.510 -0.173 0.000 1.235 343 N CA 0.527 53.482 53.050 -0.159 0.000 0.934 343 N CB 0.540 38.968 38.487 -0.099 0.000 1.121 343 N HN 0.392 nan 8.380 nan 0.000 0.480 344 S N 1.713 117.287 115.700 -0.210 0.000 2.547 344 S HA 0.420 4.890 4.470 0.000 0.000 0.281 344 S C 0.102 174.618 174.600 -0.141 0.000 1.118 344 S CA -0.722 57.365 58.200 -0.188 0.000 0.947 344 S CB 1.703 64.748 63.200 -0.259 0.000 1.053 344 S HN 0.529 nan 8.310 nan 0.000 0.482 345 S N 0.669 116.306 115.700 -0.106 0.000 2.666 345 S HA 0.243 4.714 4.470 0.000 0.000 0.239 345 S C -0.127 174.419 174.600 -0.090 0.000 1.031 345 S CA -0.211 57.945 58.200 -0.073 0.000 1.015 345 S CB 0.381 63.553 63.200 -0.047 0.000 0.981 345 S HN 0.797 nan 8.310 nan 0.000 0.547 346 c N 2.469 120.989 118.600 -0.133 0.000 2.551 346 c HA 0.704 5.274 4.570 0.000 0.000 0.332 346 c C -1.845 172.105 174.090 -0.233 0.000 1.139 346 c CA -0.783 55.447 56.329 -0.165 0.000 1.328 346 c CB -0.057 42.400 42.510 -0.089 0.000 1.903 346 c HN 0.272 nan 8.230 nan 0.000 0.459 347 I N 5.854 126.180 120.570 -0.407 0.000 2.465 347 I HA 0.728 4.898 4.170 0.000 0.000 0.291 347 I C 0.273 176.246 176.117 -0.240 0.000 1.014 347 I CA 0.294 61.352 61.300 -0.404 0.000 1.093 347 I CB 1.623 39.147 38.000 -0.793 0.000 1.267 347 I HN 0.982 nan 8.210 nan 0.000 0.431 348 S N 5.973 121.650 115.700 -0.038 0.000 2.643 348 S HA 0.593 5.063 4.470 0.000 0.000 0.270 348 S C -2.758 171.901 174.600 0.098 0.000 1.166 348 S CA -0.917 57.298 58.200 0.024 0.000 0.815 348 S CB 2.069 65.283 63.200 0.024 0.000 1.139 348 S HN 0.273 nan 8.310 nan 0.000 0.472 349 P HA 0.104 nan 4.420 nan 0.000 0.229 349 P C 0.850 178.299 177.300 0.249 0.000 1.160 349 P CA 0.912 64.021 63.100 0.015 0.000 0.777 349 P CB 0.020 31.722 31.700 0.004 0.000 0.814 350 Q N -0.844 119.097 119.800 0.236 0.000 2.435 350 Q HA 0.286 4.627 4.340 0.000 0.000 0.207 350 Q C 1.211 177.387 176.000 0.293 0.000 0.956 350 Q CA 0.845 56.807 55.803 0.265 0.000 0.917 350 Q CB -0.351 28.481 28.738 0.157 0.000 0.997 350 Q HN 0.200 nan 8.270 nan 0.000 0.497 351 G N -0.540 108.411 108.800 0.252 0.000 2.352 351 G HA2 -0.066 3.895 3.960 0.000 0.000 0.324 351 G HA3 -0.066 3.895 3.960 0.000 0.000 0.324 351 G C -0.831 174.097 174.900 0.048 0.000 1.249 351 G CA -0.489 44.675 45.100 0.105 0.000 1.053 351 G HN 0.397 nan 8.290 nan 0.000 0.492 352 S N -1.061 114.642 115.700 0.006 0.000 2.578 352 S HA 0.865 5.336 4.470 0.000 0.000 0.283 352 S C 0.147 174.739 174.600 -0.013 0.000 1.195 352 S CA 0.753 58.928 58.200 -0.042 0.000 1.050 352 S CB 1.821 64.957 63.200 -0.106 0.000 1.012 352 S HN 2.286 nan 8.310 nan 0.000 0.511 353 T N -0.768 113.759 114.554 -0.046 0.000 2.906 353 T HA 0.752 5.103 4.350 0.000 0.000 0.295 353 T C -3.176 171.485 174.700 -0.065 0.000 1.061 353 T CA -2.143 59.937 62.100 -0.033 0.000 1.000 353 T CB 1.657 70.519 68.868 -0.010 0.000 1.103 353 T HN 0.475 nan 8.240 nan 0.000 0.486 354 P HA 0.306 nan 4.420 nan 0.000 0.277 354 P C -0.365 176.903 177.300 -0.052 0.000 1.276 354 P CA -0.824 62.238 63.100 -0.064 0.000 0.788 354 P CB 0.375 32.040 31.700 -0.059 0.000 1.114 355 L N -0.027 121.165 121.223 -0.051 0.000 2.410 355 L HA 0.460 4.800 4.340 0.000 0.000 0.273 355 L C -0.231 176.604 176.870 -0.058 0.000 1.144 355 L CA 0.405 55.215 54.840 -0.051 0.000 0.863 355 L CB -1.178 40.854 42.059 -0.044 0.000 1.140 355 L HN 0.586 nan 8.230 nan 0.000 0.463 356 A N 4.655 127.431 122.820 -0.072 0.000 2.605 356 A HA 0.433 4.753 4.320 0.000 0.000 0.294 356 A C 0.265 177.749 177.584 -0.166 0.000 1.062 356 A CA -0.641 51.339 52.037 -0.095 0.000 0.682 356 A CB 0.644 19.614 19.000 -0.050 0.000 1.278 356 A HN 0.692 nan 8.150 nan 0.000 0.410 357 L N -0.344 120.699 121.223 -0.299 0.000 2.056 357 L HA 0.010 4.350 4.340 0.000 0.000 0.207 357 L C -0.117 176.409 176.870 -0.574 0.000 1.078 357 L CA 1.362 55.837 54.840 -0.609 0.000 0.749 357 L CB -0.312 41.090 42.059 -1.094 0.000 0.901 357 L HN 0.696 nan 8.230 nan 0.000 0.433 358 Y N -1.673 118.597 120.300 -0.050 0.000 2.442 358 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 358 Y C 0.039 175.970 175.900 0.051 0.000 0.976 358 Y CA -1.069 57.037 58.100 0.010 0.000 1.040 358 Y CB 1.808 40.271 38.460 0.005 0.000 1.228 358 Y HN -0.298 nan 8.280 nan 0.000 0.451 359 S N 0.188 116.070 115.700 0.302 0.000 2.509 359 S HA 0.280 4.750 4.470 0.000 0.000 0.297 359 S C 0.947 175.753 174.600 0.342 0.000 1.118 359 S CA -0.112 58.240 58.200 0.254 0.000 1.074 359 S CB 0.770 64.118 63.200 0.248 0.000 1.038 359 S HN 0.842 nan 8.310 nan 0.000 0.498 360 T N 0.851 115.523 114.554 0.197 0.000 3.072 360 T HA 0.112 4.462 4.350 0.000 0.000 0.266 360 T C 0.395 175.376 174.700 0.469 0.000 1.127 360 T CA 0.627 62.811 62.100 0.141 0.000 1.107 360 T CB -0.555 68.285 68.868 -0.045 0.000 0.910 360 T HN 0.811 nan 8.240 nan 0.000 0.513 361 E N -0.199 120.267 120.200 0.443 0.000 2.429 361 E HA 0.507 4.858 4.350 0.000 0.000 0.276 361 E C -0.807 175.862 176.600 0.115 0.000 0.953 361 E CA -1.378 55.239 56.400 0.361 0.000 0.787 361 E CB 0.921 30.718 29.700 0.162 0.000 1.307 361 E HN -0.162 nan 8.360 nan 0.000 0.458 362 M N 1.800 121.156 119.600 -0.407 0.000 2.248 362 M HA 0.202 4.682 4.480 0.000 0.000 0.345 362 M C -0.279 175.748 176.300 -0.455 0.000 1.243 362 M CA 0.440 55.345 55.300 -0.659 0.000 1.090 362 M CB -0.408 31.626 32.600 -0.943 0.000 1.683 362 M HN 0.563 nan 8.290 nan 0.000 0.450 363 I N 4.041 124.358 120.570 -0.422 0.000 2.362 363 I HA 0.272 4.443 4.170 0.000 0.000 0.289 363 I C -0.683 175.204 176.117 -0.383 0.000 0.994 363 I CA -0.547 60.605 61.300 -0.248 0.000 1.158 363 I CB 1.009 38.961 38.000 -0.080 0.000 1.315 363 I HN 0.505 nan 8.210 nan 0.000 0.451 364 Y N 4.051 124.340 120.300 -0.017 0.000 2.654 364 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 364 Y C 0.626 176.519 175.900 -0.011 0.000 1.174 364 Y CA -0.780 57.306 58.100 -0.022 0.000 1.293 364 Y CB 0.788 39.228 38.460 -0.034 0.000 1.464 364 Y HN 0.397 nan 8.280 nan 0.000 0.559 365 E N 1.501 121.809 120.200 0.180 0.000 2.283 365 E HA 0.321 4.671 4.350 0.000 0.000 0.271 365 E C -2.489 174.139 176.600 0.048 0.000 1.031 365 E CA -1.861 54.592 56.400 0.089 0.000 0.868 365 E CB 0.726 30.469 29.700 0.070 0.000 1.094 365 E HN 0.283 nan 8.360 nan 0.000 0.401 366 P HA 0.200 nan 4.420 nan 0.000 0.282 366 P C -1.003 176.340 177.300 0.071 0.000 1.249 366 P CA -0.466 62.662 63.100 0.047 0.000 0.806 366 P CB 0.528 32.248 31.700 0.034 0.000 0.984 367 N N 0.399 119.158 118.700 0.097 0.000 2.416 367 N HA 0.651 5.391 4.740 0.000 0.000 0.276 367 N C -1.453 174.159 175.510 0.169 0.000 1.261 367 N CA -0.891 52.203 53.050 0.074 0.000 0.790 367 N CB 1.369 39.865 38.487 0.015 0.000 1.554 367 N HN 0.502 nan 8.380 nan 0.000 0.481 368 Y N -2.751 117.571 120.300 0.035 0.000 2.655 368 Y HA 0.866 5.416 4.550 0.000 0.000 0.336 368 Y C 0.431 176.347 175.900 0.027 0.000 1.154 368 Y CA -0.492 57.629 58.100 0.034 0.000 1.055 368 Y CB 0.852 39.336 38.460 0.041 0.000 1.295 368 Y HN 1.129 nan 8.280 nan 0.000 0.465 369 G N 0.473 109.404 108.800 0.218 0.000 2.512 369 G HA2 0.073 4.034 3.960 0.000 0.000 0.210 369 G HA3 0.073 4.034 3.960 0.000 0.000 0.210 369 G C -1.118 173.812 174.900 0.051 0.000 1.295 369 G CA -0.450 44.710 45.100 0.100 0.000 0.934 369 G HN 1.261 nan 8.290 nan 0.000 0.554 370 S N -0.825 114.884 115.700 0.015 0.000 2.474 370 S HA 0.590 5.060 4.470 0.000 0.000 0.321 370 S C -0.024 174.567 174.600 -0.015 0.000 1.080 370 S CA -0.048 58.155 58.200 0.006 0.000 1.106 370 S CB -0.030 63.170 63.200 0.001 0.000 0.984 370 S HN 1.080 nan 8.310 nan 0.000 0.464 371 c N 6.621 125.217 118.600 -0.006 0.000 2.376 371 c HA 0.663 5.234 4.570 0.000 0.000 0.335 371 c C -2.125 171.966 174.090 0.001 0.000 1.229 371 c CA -1.296 55.028 56.329 -0.009 0.000 1.867 371 c CB 0.852 43.361 42.510 -0.003 0.000 2.319 371 c HN 0.681 nan 8.230 nan 0.000 0.515 372 P HA 0.240 nan 4.420 nan 0.000 0.272 372 P C -0.942 176.411 177.300 0.089 0.000 1.223 372 P CA -0.071 63.037 63.100 0.013 0.000 0.784 372 P CB 0.407 32.126 31.700 0.032 0.000 0.923 373 Q N 0.557 120.439 119.800 0.137 0.000 2.222 373 Q HA 0.348 4.688 4.340 0.000 0.000 0.252 373 Q C -0.357 175.895 176.000 0.421 0.000 0.926 373 Q CA -0.791 55.182 55.803 0.282 0.000 0.899 373 Q CB 1.064 30.047 28.738 0.408 0.000 1.250 373 Q HN 0.429 nan 8.270 nan 0.000 0.441 374 F N 2.788 122.863 119.950 0.209 0.000 2.590 374 F HA -0.141 4.386 4.527 0.000 0.000 0.389 374 F C 1.008 176.955 175.800 0.245 0.000 1.049 374 F CA -0.338 57.768 58.000 0.177 0.000 1.199 374 F CB 0.427 39.439 39.000 0.020 0.000 1.058 374 F HN 0.711 nan 8.300 nan 0.000 0.556 375 Y N 3.801 123.922 120.300 -0.297 0.000 2.256 375 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 375 Y C 1.726 177.369 175.900 -0.427 0.000 1.155 375 Y CA 1.551 59.464 58.100 -0.312 0.000 1.203 375 Y CB -0.728 37.531 38.460 -0.335 0.000 0.980 375 Y HN 0.512 nan 8.280 nan 0.000 0.530 376 K N 0.691 120.145 120.400 -1.577 0.000 2.211 376 K HA -0.033 4.287 4.320 0.000 0.000 0.203 376 K C 1.943 178.251 176.600 -0.485 0.000 1.050 376 K CA 1.309 56.950 56.287 -1.077 0.000 0.945 376 K CB -0.264 31.550 32.500 -1.143 0.000 0.732 376 K HN 0.412 nan 8.250 nan 0.000 0.451 377 L N -0.340 120.666 121.223 -0.361 0.000 2.187 377 L HA -0.163 4.178 4.340 0.000 0.000 0.213 377 L C 1.404 178.002 176.870 -0.454 0.000 1.100 377 L CA 1.228 55.878 54.840 -0.316 0.000 0.765 377 L CB -0.250 41.622 42.059 -0.313 0.000 0.904 377 L HN 0.114 nan 8.230 nan 0.000 0.437 378 F N -1.346 118.536 119.950 -0.113 0.000 2.693 378 F HA 0.105 4.632 4.527 0.000 0.000 0.303 378 F C 1.137 176.868 175.800 -0.114 0.000 1.097 378 F CA -0.571 57.390 58.000 -0.064 0.000 1.330 378 F CB -0.062 38.955 39.000 0.029 0.000 1.067 378 F HN -0.020 nan 8.300 nan 0.000 0.565 379 D N 1.214 121.585 120.400 -0.048 0.000 2.425 379 D HA -0.028 4.612 4.640 0.000 0.000 0.247 379 D C 0.935 177.213 176.300 -0.036 0.000 1.147 379 D CA 0.641 54.604 54.000 -0.061 0.000 0.879 379 D CB 1.293 42.026 40.800 -0.112 0.000 1.179 379 D HN 0.236 nan 8.370 nan 0.000 0.456 380 T N -0.630 113.914 114.554 -0.016 0.000 3.129 380 T HA 0.030 4.380 4.350 0.000 0.000 0.267 380 T C 1.495 176.187 174.700 -0.013 0.000 1.018 380 T CA 0.061 62.157 62.100 -0.007 0.000 0.903 380 T CB -0.032 68.844 68.868 0.012 0.000 1.067 380 T HN 0.262 nan 8.240 nan 0.000 0.549 381 S N 0.799 116.486 115.700 -0.021 0.000 2.496 381 S HA 0.370 4.840 4.470 0.000 0.000 0.224 381 S C 2.146 176.736 174.600 -0.016 0.000 0.996 381 S CA 0.589 58.779 58.200 -0.017 0.000 0.927 381 S CB -0.726 62.463 63.200 -0.018 0.000 0.774 381 S HN 1.261 nan 8.310 nan 0.000 0.524 382 G N 1.659 110.446 108.800 -0.021 0.000 2.176 382 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 382 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 382 G C 0.762 175.649 174.900 -0.022 0.000 0.979 382 G CA 0.336 45.424 45.100 -0.020 0.000 0.641 382 G HN 0.507 nan 8.290 nan 0.000 0.530 383 N N 0.567 119.252 118.700 -0.025 0.000 2.376 383 N HA 0.085 4.825 4.740 0.000 0.000 0.177 383 N C 1.021 176.514 175.510 -0.028 0.000 1.024 383 N CA 1.037 54.074 53.050 -0.022 0.000 0.893 383 N CB 0.119 38.595 38.487 -0.019 0.000 0.980 383 N HN 0.601 nan 8.380 nan 0.000 0.439 384 E N 0.000 120.175 120.200 -0.042 0.000 2.725 384 E HA 0.000 4.350 4.350 0.000 0.000 0.291 384 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 384 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440