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 3eag_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKHIHIIGI GGTFXGGLAA IAKEAGFEVS GCDAKXYPPX STQLEALGID DATA SEQUENCE VYEGFDAAQL DEFKADVYVI GNVAKRGXDV VEAILNLGLP YISGPQWLSE DATA SEQUENCE NVLHHHWVLG VAGTHGKTTT ASXLAWVLEY AGLAPGFLIG GVPENFGVSA DATA SEQUENCE RLPQTPRQDP NSQSPFFVIE ADEYDTAFFD KRSKFVHYRP RTAVLNNLEF DATA SEQUENCE DHADIFADLG AIQTQFHYLV RTVPSEGLIV CNGRQQSLQD TLDKGCWTPV DATA SEQUENCE EKFGTEHGWQ AGEANADGSF DVLLDGKTAG RVKWDLXGRH NRXNALAVIA DATA SEQUENCE AARHVGVDIQ TACEALGAFK NVKR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.559 177.584 -0.042 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 0 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 H N 2.862 122.016 119.070 0.139 0.000 2.511 3 H HA 0.513 5.069 4.556 0.000 0.000 0.328 3 H C -0.608 174.724 175.328 0.006 0.000 1.044 3 H CA -0.924 55.157 56.048 0.055 0.000 1.212 3 H CB 0.793 30.537 29.762 -0.030 0.000 1.428 3 H HN 0.528 nan 8.280 nan 0.000 0.483 4 I N 2.277 122.955 120.570 0.179 0.000 2.493 4 I HA 0.362 4.532 4.170 0.000 0.000 0.298 4 I C -1.306 174.741 176.117 -0.117 0.000 0.998 4 I CA -0.925 60.289 61.300 -0.144 0.000 1.137 4 I CB 1.990 39.741 38.000 -0.416 0.000 1.310 4 I HN 0.629 nan 8.210 nan 0.000 0.445 5 H N 5.953 124.804 119.070 -0.365 0.000 2.708 5 H HA 0.574 5.130 4.556 -0.000 0.000 0.320 5 H C -1.184 174.092 175.328 -0.087 0.000 0.991 5 H CA -0.512 55.419 56.048 -0.195 0.000 1.243 5 H CB 1.316 30.932 29.762 -0.244 0.000 1.446 5 H HN 0.653 nan 8.280 nan 0.000 0.502 6 I N 6.240 126.600 120.570 -0.351 0.000 2.322 6 I HA 0.093 4.263 4.170 0.000 0.000 0.292 6 I C -0.300 175.727 176.117 -0.150 0.000 1.060 6 I CA -0.594 60.583 61.300 -0.205 0.000 1.309 6 I CB 0.487 38.378 38.000 -0.182 0.000 1.415 6 I HN 0.523 nan 8.210 nan 0.000 0.492 7 I N 6.361 126.964 120.570 0.054 0.000 2.347 7 I HA 0.306 4.476 4.170 0.000 0.000 0.294 7 I C 0.891 177.134 176.117 0.210 0.000 1.090 7 I CA -0.264 61.145 61.300 0.182 0.000 1.314 7 I CB 0.155 38.313 38.000 0.264 0.000 1.423 7 I HN 0.783 nan 8.210 nan 0.000 0.503 8 G N 5.668 114.624 108.800 0.260 0.000 2.842 8 G HA2 -0.190 3.770 3.960 0.000 0.000 0.242 8 G HA3 -0.190 3.770 3.960 0.000 0.000 0.242 8 G C 0.466 175.455 174.900 0.149 0.000 1.135 8 G CA -0.150 45.110 45.100 0.266 0.000 1.048 8 G HN 0.656 nan 8.290 nan 0.000 0.530 9 I N 0.249 120.874 120.570 0.092 0.000 3.793 9 I HA 0.304 4.474 4.170 0.000 0.000 0.315 9 I C 1.597 177.743 176.117 0.049 0.000 1.275 9 I CA 0.498 61.819 61.300 0.035 0.000 1.214 9 I CB 0.027 38.013 38.000 -0.023 0.000 1.018 9 I HN 0.464 nan 8.210 nan 0.000 0.439 10 G N 0.413 109.261 108.800 0.079 0.000 2.634 10 G HA2 0.446 4.406 3.960 0.000 0.000 0.255 10 G HA3 0.446 4.406 3.960 0.000 0.000 0.255 10 G C 0.012 174.972 174.900 0.100 0.000 1.205 10 G CA 0.430 45.580 45.100 0.083 0.000 0.884 10 G HN 0.555 nan 8.290 nan 0.000 0.549 11 G N -1.271 107.586 108.800 0.096 0.000 2.721 11 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 11 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 11 G C 0.928 175.896 174.900 0.113 0.000 1.236 11 G CA 0.517 45.682 45.100 0.108 0.000 0.786 11 G HN 1.786 nan 8.290 nan 0.000 0.616 12 T N -0.351 114.276 114.554 0.123 0.000 2.759 12 T HA 0.018 4.368 4.350 0.000 0.000 0.269 12 T C 1.556 176.342 174.700 0.144 0.000 1.042 12 T CA 1.841 64.014 62.100 0.122 0.000 1.140 12 T CB -0.119 68.828 68.868 0.132 0.000 0.864 12 T HN 1.431 nan 8.240 nan 0.000 0.455 16 G N 1.385 110.142 108.800 -0.072 0.000 2.440 16 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 16 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 16 G C 1.807 176.625 174.900 -0.137 0.000 1.154 16 G CA 1.296 46.343 45.100 -0.088 0.000 0.767 16 G HN 0.623 nan 8.290 nan 0.000 0.552 17 L N 0.499 121.571 121.223 -0.252 0.000 2.083 17 L HA 0.049 4.389 4.340 0.000 0.000 0.209 17 L C 3.109 179.896 176.870 -0.139 0.000 1.083 17 L CA 1.611 56.315 54.840 -0.227 0.000 0.752 17 L CB -0.198 41.651 42.059 -0.350 0.000 0.899 17 L HN 0.269 nan 8.230 nan 0.000 0.433 18 A N -0.386 122.350 122.820 -0.139 0.000 1.929 18 A HA -0.072 4.248 4.320 0.000 0.000 0.216 18 A C 2.430 179.985 177.584 -0.048 0.000 1.176 18 A CA 1.345 53.315 52.037 -0.112 0.000 0.628 18 A CB -0.807 18.135 19.000 -0.097 0.000 0.816 18 A HN 0.554 nan 8.150 nan 0.000 0.444 19 A N 0.000 122.797 122.820 -0.038 0.000 1.902 19 A HA -0.092 4.228 4.320 0.000 0.000 0.217 19 A C 2.107 179.699 177.584 0.014 0.000 1.181 19 A CA 1.573 53.601 52.037 -0.016 0.000 0.623 19 A CB -0.575 18.406 19.000 -0.031 0.000 0.818 19 A HN 0.478 nan 8.150 nan 0.000 0.443 20 I N -0.385 120.199 120.570 0.024 0.000 2.202 20 I HA -0.253 3.917 4.170 0.000 0.000 0.242 20 I C 2.979 179.204 176.117 0.180 0.000 1.091 20 I CA 0.988 62.341 61.300 0.088 0.000 1.368 20 I CB -0.278 37.787 38.000 0.108 0.000 1.058 20 I HN 0.356 nan 8.210 nan 0.000 0.410 21 A N 0.607 123.541 122.820 0.191 0.000 1.865 21 A HA -0.303 4.017 4.320 0.000 0.000 0.217 21 A C 2.259 180.043 177.584 0.333 0.000 1.191 21 A CA 2.177 54.406 52.037 0.319 0.000 0.623 21 A CB -0.575 18.428 19.000 0.005 0.000 0.826 21 A HN 0.242 nan 8.150 nan 0.000 0.444 22 K N 0.104 120.598 120.400 0.158 0.000 2.034 22 K HA -0.209 4.111 4.320 0.000 0.000 0.214 22 K C 1.964 178.632 176.600 0.113 0.000 1.051 22 K CA 2.275 58.632 56.287 0.115 0.000 0.931 22 K CB -0.362 32.166 32.500 0.046 0.000 0.715 22 K HN 0.619 nan 8.250 nan 0.000 0.446 23 E N -1.214 119.047 120.200 0.102 0.000 2.274 23 E HA -0.055 4.295 4.350 0.000 0.000 0.194 23 E C 1.029 177.687 176.600 0.097 0.000 0.996 23 E CA 0.698 57.142 56.400 0.074 0.000 0.840 23 E CB -0.038 29.690 29.700 0.047 0.000 0.772 23 E HN 0.408 nan 8.360 nan 0.000 0.491 24 A N -0.159 122.771 122.820 0.183 0.000 2.238 24 A HA 0.230 4.550 4.320 0.000 0.000 0.208 24 A C 1.557 179.166 177.584 0.041 0.000 1.177 24 A CA 0.885 53.034 52.037 0.186 0.000 0.804 24 A CB -0.270 18.959 19.000 0.381 0.000 0.823 24 A HN 0.400 nan 8.150 nan 0.000 0.482 25 G N -1.955 106.859 108.800 0.024 0.000 2.175 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 25 G C 0.006 174.803 174.900 -0.171 0.000 0.982 25 G CA 0.000 45.035 45.100 -0.109 0.000 0.641 25 G HN 0.332 nan 8.290 nan 0.000 0.527 26 F N 1.322 121.318 119.950 0.076 0.000 2.429 26 F HA 0.540 5.067 4.527 0.000 0.000 0.348 26 F C 0.929 176.734 175.800 0.008 0.000 1.109 26 F CA -0.331 57.716 58.000 0.080 0.000 1.232 26 F CB 0.850 39.949 39.000 0.165 0.000 1.157 26 F HN 0.090 nan 8.300 nan 0.000 0.564 27 E N 2.141 122.429 120.200 0.146 0.000 2.324 27 E HA 0.369 4.720 4.350 0.000 0.000 0.271 27 E C -1.374 175.249 176.600 0.039 0.000 1.028 27 E CA -0.047 56.337 56.400 -0.027 0.000 0.890 27 E CB 0.585 30.150 29.700 -0.225 0.000 1.004 27 E HN 0.346 nan 8.360 nan 0.000 0.431 28 V N 4.660 124.562 119.914 -0.021 0.000 2.588 28 V HA 0.623 4.743 4.120 0.000 0.000 0.304 28 V C -0.368 175.740 176.094 0.022 0.000 1.042 28 V CA -0.357 61.955 62.300 0.020 0.000 0.877 28 V CB 1.630 33.438 31.823 -0.025 0.000 0.996 28 V HN 0.858 nan 8.190 nan 0.000 0.425 29 S N 2.467 118.245 115.700 0.131 0.000 2.720 29 S HA 1.040 5.510 4.470 0.000 0.000 0.287 29 S C -0.305 174.287 174.600 -0.014 0.000 1.168 29 S CA -0.211 58.082 58.200 0.155 0.000 0.832 29 S CB 2.331 65.748 63.200 0.362 0.000 1.166 29 S HN 1.500 nan 8.310 nan 0.000 0.493 30 G N -1.018 107.731 108.800 -0.086 0.000 2.488 30 G HA2 0.608 4.568 3.960 0.000 0.000 0.301 30 G HA3 0.608 4.568 3.960 0.000 0.000 0.301 30 G C -0.957 173.851 174.900 -0.152 0.000 1.339 30 G CA -0.100 44.737 45.100 -0.438 0.000 0.803 30 G HN 1.918 nan 8.290 nan 0.000 0.482 31 C N -1.066 118.169 119.300 -0.109 0.000 3.171 31 C HA 0.989 5.449 4.460 0.000 0.000 0.308 31 C C -1.151 173.814 174.990 -0.042 0.000 1.334 31 C CA -0.733 58.303 59.018 0.030 0.000 1.473 31 C CB 1.923 29.743 27.740 0.134 0.000 1.866 31 C HN 1.062 nan 8.230 nan 0.000 0.465 32 D N -0.679 119.605 120.400 -0.193 0.000 2.738 32 D HA 0.551 5.191 4.640 0.000 0.000 0.308 32 D C -0.526 175.522 176.300 -0.419 0.000 1.311 32 D CA 0.068 53.916 54.000 -0.253 0.000 0.799 32 D CB 1.890 42.696 40.800 0.011 0.000 1.332 32 D HN 1.160 nan 8.370 nan 0.000 0.441 33 A N 1.025 123.722 122.820 -0.204 0.000 2.386 33 A HA 0.396 4.716 4.320 0.000 0.000 0.246 33 A C 0.640 178.178 177.584 -0.076 0.000 1.089 33 A CA 0.110 52.090 52.037 -0.095 0.000 0.790 33 A CB 0.311 19.378 19.000 0.112 0.000 1.042 33 A HN 0.485 nan 8.150 nan 0.000 0.497 37 P HA 0.141 nan 4.420 nan 0.000 0.266 37 P C -2.325 175.033 177.300 0.096 0.000 1.195 37 P CA -0.501 62.658 63.100 0.100 0.000 0.768 37 P CB 0.063 31.811 31.700 0.080 0.000 0.838 41 T N 0.879 115.437 114.554 0.007 0.000 2.904 41 T HA 0.077 4.427 4.350 0.000 0.000 0.267 41 T C 1.805 176.509 174.700 0.008 0.000 1.059 41 T CA 1.403 63.506 62.100 0.006 0.000 1.137 41 T CB -0.529 68.346 68.868 0.011 0.000 0.879 41 T HN 0.465 nan 8.240 nan 0.000 0.467 42 Q N 0.647 120.454 119.800 0.013 0.000 2.084 42 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 42 Q C 2.330 178.333 176.000 0.005 0.000 0.978 42 Q CA 1.269 57.080 55.803 0.012 0.000 0.844 42 Q CB -0.429 28.320 28.738 0.019 0.000 0.898 42 Q HN 0.505 nan 8.270 nan 0.000 0.426 43 L N 0.160 121.384 121.223 0.003 0.000 2.141 43 L HA -0.165 4.175 4.340 0.000 0.000 0.209 43 L C 2.170 179.037 176.870 -0.006 0.000 1.094 43 L CA 1.030 55.868 54.840 -0.003 0.000 0.763 43 L CB -0.350 41.706 42.059 -0.005 0.000 0.908 43 L HN 0.300 nan 8.230 nan 0.000 0.437 44 E N 0.366 120.563 120.200 -0.005 0.000 2.031 44 E HA -0.216 4.134 4.350 0.000 0.000 0.193 44 E C 2.317 178.914 176.600 -0.006 0.000 0.994 44 E CA 1.183 57.579 56.400 -0.007 0.000 0.800 44 E CB -0.116 29.579 29.700 -0.008 0.000 0.752 44 E HN 0.459 nan 8.360 nan 0.000 0.447 45 A N 0.956 123.775 122.820 -0.002 0.000 1.986 45 A HA -0.181 4.139 4.320 0.000 0.000 0.220 45 A C 2.063 179.645 177.584 -0.003 0.000 1.171 45 A CA 1.195 53.231 52.037 -0.001 0.000 0.640 45 A CB -0.579 18.424 19.000 0.004 0.000 0.811 45 A HN 0.188 nan 8.150 nan 0.000 0.451 46 L N -1.423 119.797 121.223 -0.004 0.000 2.554 46 L HA 0.171 4.511 4.340 0.000 0.000 0.226 46 L C 1.574 178.437 176.870 -0.013 0.000 1.137 46 L CA 0.480 55.316 54.840 -0.006 0.000 0.863 46 L CB -0.321 41.734 42.059 -0.006 0.000 0.985 46 L HN 0.593 nan 8.230 nan 0.000 0.451 47 G N 1.199 109.991 108.800 -0.014 0.000 2.171 47 G HA2 -0.272 3.688 3.960 0.000 0.000 0.238 47 G HA3 -0.272 3.688 3.960 0.000 0.000 0.238 47 G C -0.000 174.883 174.900 -0.027 0.000 1.039 47 G CA -0.289 44.798 45.100 -0.022 0.000 0.759 47 G HN 0.285 nan 8.290 nan 0.000 0.501 48 I N 1.102 121.661 120.570 -0.018 0.000 2.304 48 I HA 0.237 4.407 4.170 0.000 0.000 0.291 48 I C 0.383 176.503 176.117 0.004 0.000 1.018 48 I CA -0.729 60.562 61.300 -0.015 0.000 1.260 48 I CB 1.111 39.102 38.000 -0.015 0.000 1.390 48 I HN 0.143 nan 8.210 nan 0.000 0.475 49 D N 6.169 126.579 120.400 0.017 0.000 2.458 49 D HA 0.154 4.794 4.640 0.000 0.000 0.243 49 D C -0.842 175.526 176.300 0.114 0.000 1.146 49 D CA 0.386 54.426 54.000 0.066 0.000 0.877 49 D CB 0.936 41.787 40.800 0.085 0.000 1.176 49 D HN 0.103 nan 8.370 nan 0.000 0.461 50 V N 5.491 125.468 119.914 0.104 0.000 2.409 50 V HA 0.162 4.282 4.120 0.000 0.000 0.290 50 V C -0.859 175.312 176.094 0.129 0.000 1.017 50 V CA -0.905 61.456 62.300 0.100 0.000 0.841 50 V CB 1.001 32.838 31.823 0.023 0.000 1.003 50 V HN 0.522 nan 8.190 nan 0.000 0.426 51 Y N 3.781 124.120 120.300 0.066 0.000 2.335 51 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 51 Y C 0.699 176.556 175.900 -0.071 0.000 1.094 51 Y CA -0.008 58.112 58.100 0.033 0.000 1.253 51 Y CB 0.944 39.467 38.460 0.105 0.000 1.203 51 Y HN 0.704 nan 8.280 nan 0.000 0.508 52 E N 5.066 125.025 120.200 -0.402 0.000 2.129 52 E HA 0.465 4.815 4.350 0.000 0.000 0.283 52 E C 0.051 176.474 176.600 -0.294 0.000 1.080 52 E CA 0.476 56.682 56.400 -0.323 0.000 0.867 52 E CB -0.072 29.444 29.700 -0.306 0.000 1.056 52 E HN 1.016 nan 8.360 nan 0.000 0.404 53 G N 3.166 111.792 108.800 -0.289 0.000 2.592 53 G HA2 -0.213 3.747 3.960 0.000 0.000 0.684 53 G HA3 -0.213 3.747 3.960 0.000 0.000 0.684 53 G C -0.464 174.224 174.900 -0.354 0.000 1.291 53 G CA -0.506 44.412 45.100 -0.303 0.000 0.891 53 G HN 0.465 nan 8.290 nan 0.000 0.544 54 F N 0.575 120.617 119.950 0.154 0.000 2.735 54 F HA 0.326 4.853 4.527 0.000 0.000 0.304 54 F C 0.933 176.761 175.800 0.048 0.000 1.119 54 F CA -0.299 57.758 58.000 0.094 0.000 1.280 54 F CB 0.711 39.738 39.000 0.046 0.000 0.994 54 F HN 0.492 nan 8.300 nan 0.000 0.520 55 D N 1.083 121.600 120.400 0.195 0.000 2.455 55 D HA 0.144 4.784 4.640 0.000 0.000 0.241 55 D C 1.437 177.728 176.300 -0.015 0.000 1.138 55 D CA 0.472 54.537 54.000 0.108 0.000 0.877 55 D CB 1.541 42.440 40.800 0.165 0.000 1.187 55 D HN 0.225 nan 8.370 nan 0.000 0.451 56 A N 4.284 127.082 122.820 -0.037 0.000 1.940 56 A HA -0.094 4.226 4.320 0.000 0.000 0.219 56 A C 2.175 179.665 177.584 -0.156 0.000 1.176 56 A CA 2.017 53.992 52.037 -0.104 0.000 0.631 56 A CB -0.935 18.013 19.000 -0.086 0.000 0.814 56 A HN 0.739 nan 8.150 nan 0.000 0.446 57 A N 0.507 123.264 122.820 -0.107 0.000 2.042 57 A HA -0.292 4.028 4.320 0.000 0.000 0.222 57 A C 2.135 179.581 177.584 -0.230 0.000 1.167 57 A CA 1.912 53.882 52.037 -0.111 0.000 0.649 57 A CB -0.770 18.221 19.000 -0.015 0.000 0.809 57 A HN 0.866 nan 8.150 nan 0.000 0.457 58 Q N -0.221 119.309 119.800 -0.450 0.000 2.181 58 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 58 Q C 1.734 177.365 176.000 -0.616 0.000 0.980 58 Q CA 1.631 56.970 55.803 -0.774 0.000 0.862 58 Q CB -0.637 27.245 28.738 -1.426 0.000 0.905 58 Q HN 0.616 nan 8.270 nan 0.000 0.429 59 L N 1.204 122.149 121.223 -0.463 0.000 2.353 59 L HA -0.148 4.192 4.340 0.000 0.000 0.220 59 L C 1.325 177.975 176.870 -0.368 0.000 1.133 59 L CA 0.859 55.444 54.840 -0.425 0.000 0.798 59 L CB -0.339 41.533 42.059 -0.313 0.000 0.922 59 L HN 0.270 nan 8.230 nan 0.000 0.445 60 D N -0.493 119.733 120.400 -0.290 0.000 2.355 60 D HA -0.089 4.551 4.640 0.000 0.000 0.218 60 D C 1.885 178.074 176.300 -0.185 0.000 1.004 60 D CA 0.428 54.315 54.000 -0.188 0.000 0.880 60 D CB 0.191 40.922 40.800 -0.115 0.000 0.911 60 D HN 0.310 nan 8.370 nan 0.000 0.528 61 E N 0.129 120.133 120.200 -0.326 0.000 2.152 61 E HA -0.007 4.343 4.350 0.000 0.000 0.192 61 E C 0.551 177.150 176.600 -0.001 0.000 0.983 61 E CA 0.558 56.855 56.400 -0.171 0.000 0.818 61 E CB 0.224 29.834 29.700 -0.149 0.000 0.758 61 E HN 0.373 nan 8.360 nan 0.000 0.467 62 F N -2.414 117.525 119.950 -0.018 0.000 2.829 62 F HA 0.428 4.955 4.527 0.000 0.000 0.319 62 F C -1.059 174.730 175.800 -0.017 0.000 1.153 62 F CA -1.360 56.644 58.000 0.008 0.000 0.912 62 F CB 0.863 39.899 39.000 0.060 0.000 1.292 62 F HN -0.444 nan 8.300 nan 0.000 0.447 63 K N 1.887 122.451 120.400 0.273 0.000 2.265 63 K HA 0.831 5.151 4.320 0.000 0.000 0.267 63 K C -0.494 176.209 176.600 0.172 0.000 0.994 63 K CA -0.562 55.835 56.287 0.183 0.000 0.860 63 K CB 1.584 34.158 32.500 0.123 0.000 1.099 63 K HN 1.005 nan 8.250 nan 0.000 0.448 64 A N 3.159 125.969 122.820 -0.017 0.000 2.304 64 A HA 0.151 4.471 4.320 0.000 0.000 0.271 64 A C 0.465 177.942 177.584 -0.178 0.000 1.091 64 A CA -0.371 51.442 52.037 -0.372 0.000 0.812 64 A CB 0.373 18.862 19.000 -0.852 0.000 1.056 64 A HN 0.908 nan 8.150 nan 0.000 0.489 65 D N -0.602 119.741 120.400 -0.095 0.000 2.183 65 D HA 0.030 4.670 4.640 0.000 0.000 0.203 65 D C 0.284 176.595 176.300 0.018 0.000 0.969 65 D CA 1.591 55.605 54.000 0.023 0.000 0.842 65 D CB 0.361 41.222 40.800 0.102 0.000 0.957 65 D HN 0.226 nan 8.370 nan 0.000 0.484 66 V N -0.379 119.479 119.914 -0.094 0.000 3.120 66 V HA 0.292 4.412 4.120 0.000 0.000 0.303 66 V C -1.958 173.987 176.094 -0.249 0.000 1.238 66 V CA -0.858 61.425 62.300 -0.029 0.000 1.008 66 V CB 2.255 34.131 31.823 0.088 0.000 1.064 66 V HN -0.104 nan 8.190 nan 0.000 0.434 67 Y N 3.587 123.941 120.300 0.090 0.000 2.342 67 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 67 Y C 0.126 176.088 175.900 0.104 0.000 0.965 67 Y CA -0.637 57.529 58.100 0.110 0.000 1.159 67 Y CB 1.980 40.526 38.460 0.144 0.000 1.157 67 Y HN 0.387 nan 8.280 nan 0.000 0.486 68 V N 5.957 125.920 119.914 0.082 0.000 2.364 68 V HA 0.259 4.379 4.120 0.000 0.000 0.272 68 V C -0.128 176.054 176.094 0.148 0.000 1.036 68 V CA -0.656 61.667 62.300 0.039 0.000 0.880 68 V CB 0.603 32.284 31.823 -0.238 0.000 0.991 68 V HN 0.506 nan 8.190 nan 0.000 0.460 69 I N 4.944 125.674 120.570 0.267 0.000 2.304 69 I HA 0.443 4.613 4.170 0.000 0.000 0.291 69 I C 0.970 177.223 176.117 0.228 0.000 1.018 69 I CA 0.229 61.716 61.300 0.312 0.000 1.260 69 I CB 0.934 39.249 38.000 0.526 0.000 1.390 69 I HN 0.644 nan 8.210 nan 0.000 0.475 70 G N 4.465 113.377 108.800 0.188 0.000 2.557 70 G HA2 0.175 4.135 3.960 0.000 0.000 0.292 70 G HA3 0.175 4.135 3.960 0.000 0.000 0.292 70 G C 0.644 175.613 174.900 0.114 0.000 1.237 70 G CA -0.509 44.685 45.100 0.156 0.000 0.978 70 G HN 0.689 nan 8.290 nan 0.000 0.498 71 N N -1.442 117.301 118.700 0.071 0.000 2.272 71 N HA -0.161 4.579 4.740 0.000 0.000 0.185 71 N C 2.147 177.679 175.510 0.036 0.000 1.014 71 N CA 0.676 53.742 53.050 0.027 0.000 0.870 71 N CB 0.045 38.530 38.487 -0.004 0.000 0.975 71 N HN 0.193 nan 8.380 nan 0.000 0.433 72 V N 0.781 120.722 119.914 0.046 0.000 2.809 72 V HA 0.092 4.212 4.120 0.000 0.000 0.256 72 V C 0.728 176.768 176.094 -0.089 0.000 1.080 72 V CA 0.397 62.693 62.300 -0.007 0.000 1.102 72 V CB -0.653 31.192 31.823 0.037 0.000 0.705 72 V HN 0.247 nan 8.190 nan 0.000 0.475 73 A N 1.226 124.040 122.820 -0.010 0.000 2.462 73 A HA 0.514 4.834 4.320 0.000 0.000 0.243 73 A C 0.116 177.679 177.584 -0.034 0.000 1.076 73 A CA 0.224 52.240 52.037 -0.035 0.000 0.773 73 A CB 0.073 19.180 19.000 0.178 0.000 1.010 73 A HN 0.771 nan 8.150 nan 0.000 0.493 74 K N 1.253 121.460 120.400 -0.322 0.000 2.579 74 K HA 0.561 4.881 4.320 0.000 0.000 0.284 74 K C -0.896 175.294 176.600 -0.683 0.000 0.990 74 K CA -1.195 54.779 56.287 -0.521 0.000 0.880 74 K CB 0.804 33.152 32.500 -0.254 0.000 1.488 74 K HN 0.427 nan 8.250 nan 0.000 0.425 75 R N 0.640 120.714 120.500 -0.710 0.000 2.734 75 R HA 0.462 4.802 4.340 0.000 0.000 0.266 75 R C 0.653 176.776 176.300 -0.295 0.000 1.044 75 R CA 1.111 56.913 56.100 -0.497 0.000 1.128 75 R CB -0.008 30.091 30.300 -0.334 0.000 1.010 75 R HN 1.002 nan 8.270 nan 0.000 0.461 79 V N 0.945 120.858 119.914 -0.001 0.000 2.427 79 V HA -0.091 4.029 4.120 0.000 0.000 0.248 79 V C 2.114 178.149 176.094 -0.099 0.000 1.051 79 V CA 2.139 64.416 62.300 -0.038 0.000 1.048 79 V CB -0.210 31.643 31.823 0.051 0.000 0.666 79 V HN 0.209 nan 8.190 nan 0.000 0.456 80 V N 0.353 120.208 119.914 -0.098 0.000 2.261 80 V HA -0.202 3.918 4.120 0.000 0.000 0.246 80 V C 2.690 178.673 176.094 -0.185 0.000 1.047 80 V CA 2.293 64.500 62.300 -0.155 0.000 1.015 80 V CB -0.867 30.825 31.823 -0.219 0.000 0.642 80 V HN 0.566 nan 8.190 nan 0.000 0.446 81 E N 0.445 120.546 120.200 -0.165 0.000 2.130 81 E HA -0.245 4.105 4.350 0.000 0.000 0.196 81 E C 2.276 178.797 176.600 -0.131 0.000 0.998 81 E CA 1.714 58.031 56.400 -0.140 0.000 0.806 81 E CB -0.580 29.053 29.700 -0.113 0.000 0.738 81 E HN 0.617 nan 8.360 nan 0.000 0.459 82 A N 0.733 123.470 122.820 -0.140 0.000 1.929 82 A HA -0.057 4.263 4.320 0.000 0.000 0.216 82 A C 2.348 179.820 177.584 -0.186 0.000 1.176 82 A CA 0.672 52.621 52.037 -0.146 0.000 0.628 82 A CB -0.493 18.418 19.000 -0.149 0.000 0.816 82 A HN 0.147 nan 8.150 nan 0.000 0.444 83 I N 0.167 120.590 120.570 -0.245 0.000 2.099 83 I HA -0.308 3.862 4.170 0.000 0.000 0.239 83 I C 2.385 178.385 176.117 -0.195 0.000 1.066 83 I CA 1.447 62.566 61.300 -0.301 0.000 1.324 83 I CB -0.377 37.394 38.000 -0.382 0.000 1.037 83 I HN 0.306 nan 8.210 nan 0.000 0.401 84 L N 0.254 121.356 121.223 -0.201 0.000 2.042 84 L HA -0.251 4.089 4.340 0.000 0.000 0.210 84 L C 2.244 179.080 176.870 -0.057 0.000 1.076 84 L CA 1.400 56.174 54.840 -0.111 0.000 0.749 84 L CB -0.999 40.995 42.059 -0.109 0.000 0.893 84 L HN 0.381 nan 8.230 nan 0.000 0.432 85 N N 0.333 118.987 118.700 -0.075 0.000 2.216 85 N HA -0.070 4.670 4.740 0.000 0.000 0.183 85 N C 1.826 177.309 175.510 -0.045 0.000 1.017 85 N CA 1.097 54.116 53.050 -0.053 0.000 0.861 85 N CB -0.106 38.346 38.487 -0.059 0.000 0.986 85 N HN 0.338 nan 8.380 nan 0.000 0.428 86 L N -0.209 120.976 121.223 -0.062 0.000 2.591 86 L HA 0.187 4.527 4.340 0.000 0.000 0.228 86 L C 0.995 177.850 176.870 -0.025 0.000 1.133 86 L CA 0.053 54.861 54.840 -0.052 0.000 0.880 86 L CB -0.321 41.688 42.059 -0.083 0.000 1.033 86 L HN 0.132 nan 8.230 nan 0.000 0.450 87 G N 1.134 109.928 108.800 -0.009 0.000 2.249 87 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 87 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 87 G C 0.187 175.117 174.900 0.051 0.000 1.036 87 G CA -0.070 45.048 45.100 0.030 0.000 0.824 87 G HN 0.250 nan 8.290 nan 0.000 0.504 88 L N 0.380 121.622 121.223 0.032 0.000 2.456 88 L HA 0.309 4.649 4.340 0.000 0.000 0.272 88 L C -1.428 175.561 176.870 0.199 0.000 1.189 88 L CA -1.790 53.095 54.840 0.076 0.000 0.846 88 L CB 0.509 42.507 42.059 -0.101 0.000 1.111 88 L HN -0.032 nan 8.230 nan 0.000 0.475 89 P HA 0.113 nan 4.420 nan 0.000 0.271 89 P C -1.584 175.904 177.300 0.313 0.000 1.216 89 P CA 0.180 63.390 63.100 0.184 0.000 0.771 89 P CB 0.324 32.108 31.700 0.139 0.000 0.864 90 Y N 1.570 121.902 120.300 0.053 0.000 2.544 90 Y HA 0.833 5.383 4.550 -0.000 0.000 0.342 90 Y C -1.459 174.424 175.900 -0.028 0.000 1.062 90 Y CA -1.449 56.678 58.100 0.044 0.000 1.023 90 Y CB 1.390 39.833 38.460 -0.027 0.000 1.308 90 Y HN 0.319 nan 8.280 nan 0.000 0.457 91 I N 2.289 122.963 120.570 0.174 0.000 3.004 91 I HA 0.529 4.699 4.170 0.000 0.000 0.305 91 I C -0.848 175.504 176.117 0.392 0.000 1.312 91 I CA -0.893 60.515 61.300 0.180 0.000 0.992 91 I CB 2.525 40.636 38.000 0.185 0.000 1.282 91 I HN 0.990 nan 8.210 nan 0.000 0.449 92 S N 3.627 119.574 115.700 0.413 0.000 2.592 92 S HA 0.336 4.806 4.470 0.000 0.000 0.271 92 S C 1.079 175.788 174.600 0.182 0.000 1.326 92 S CA 0.044 58.404 58.200 0.266 0.000 1.024 92 S CB 1.445 64.651 63.200 0.011 0.000 0.921 92 S HN 0.933 nan 8.310 nan 0.000 0.527 93 G N 2.212 111.121 108.800 0.182 0.000 2.586 93 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 93 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 93 G C -1.018 174.064 174.900 0.304 0.000 1.216 93 G CA 1.067 46.323 45.100 0.260 0.000 0.786 93 G HN 0.669 nan 8.290 nan 0.000 0.583 94 P HA -0.149 nan 4.420 nan 0.000 0.216 94 P C 1.882 179.165 177.300 -0.028 0.000 1.157 94 P CA 1.779 65.003 63.100 0.206 0.000 0.880 94 P CB -0.086 31.583 31.700 -0.052 0.000 0.791 95 Q N -2.143 117.467 119.800 -0.318 0.000 2.167 95 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 95 Q C 2.034 178.037 176.000 0.005 0.000 0.970 95 Q CA 1.167 56.852 55.803 -0.196 0.000 0.855 95 Q CB -0.557 28.105 28.738 -0.126 0.000 0.911 95 Q HN 0.238 nan 8.270 nan 0.000 0.438 96 W N 0.416 121.669 121.300 -0.079 0.000 2.381 96 W HA -0.202 4.458 4.660 -0.000 0.000 0.301 96 W C 1.745 178.191 176.519 -0.123 0.000 1.205 96 W CA 1.051 58.342 57.345 -0.089 0.000 1.285 96 W CB -0.258 29.149 29.460 -0.088 0.000 1.133 96 W HN 0.253 nan 8.180 nan 0.000 0.521 97 L N 0.631 121.986 121.223 0.220 0.000 2.131 97 L HA -0.190 4.150 4.340 0.000 0.000 0.210 97 L C 2.330 179.061 176.870 -0.232 0.000 1.092 97 L CA 2.466 57.330 54.840 0.040 0.000 0.759 97 L CB -1.026 41.106 42.059 0.122 0.000 0.903 97 L HN -0.109 nan 8.230 nan 0.000 0.435 98 S N -0.741 114.831 115.700 -0.214 0.000 2.357 98 S HA -0.124 4.346 4.470 0.000 0.000 0.221 98 S C 1.767 175.844 174.600 -0.872 0.000 1.031 98 S CA 1.200 59.105 58.200 -0.491 0.000 0.982 98 S CB -0.209 62.830 63.200 -0.269 0.000 0.853 98 S HN 0.521 nan 8.310 nan 0.000 0.458 99 E N 1.249 121.093 120.200 -0.593 0.000 2.150 99 E HA -0.011 4.339 4.350 0.000 0.000 0.193 99 E C 1.342 177.691 176.600 -0.419 0.000 0.985 99 E CA 0.696 56.828 56.400 -0.448 0.000 0.814 99 E CB -0.019 29.523 29.700 -0.265 0.000 0.752 99 E HN 0.386 nan 8.360 nan 0.000 0.466 100 N N -0.653 117.698 118.700 -0.582 0.000 2.282 100 N HA 0.019 4.759 4.740 0.000 0.000 0.185 100 N C 0.998 176.422 175.510 -0.144 0.000 1.099 100 N CA 0.411 53.184 53.050 -0.462 0.000 0.878 100 N CB 1.553 39.365 38.487 -1.125 0.000 0.993 100 N HN 0.007 nan 8.380 nan 0.000 0.481 101 V N 0.035 119.835 119.914 -0.190 0.000 3.629 101 V HA 0.095 4.215 4.120 0.000 0.000 0.194 101 V C 1.974 178.050 176.094 -0.030 0.000 1.343 101 V CA -0.052 62.247 62.300 -0.001 0.000 1.292 101 V CB 0.112 31.866 31.823 -0.116 0.000 1.287 101 V HN -0.057 nan 8.190 nan 0.000 0.554 102 L N 0.377 121.446 121.223 -0.257 0.000 2.083 102 L HA -0.157 4.183 4.340 0.000 0.000 0.209 102 L C 2.369 179.213 176.870 -0.044 0.000 1.083 102 L CA 2.060 56.779 54.840 -0.202 0.000 0.752 102 L CB -0.733 41.167 42.059 -0.265 0.000 0.899 102 L HN 0.541 nan 8.230 nan 0.000 0.433 103 H N -1.518 117.400 119.070 -0.254 0.000 2.545 103 H HA -0.057 4.499 4.556 0.000 0.000 0.282 103 H C 1.524 176.624 175.328 -0.380 0.000 1.020 103 H CA 0.215 56.086 56.048 -0.295 0.000 1.243 103 H CB 0.173 29.737 29.762 -0.330 0.000 1.377 103 H HN 0.412 nan 8.280 nan 0.000 0.581 104 H N -0.668 118.360 119.070 -0.071 0.000 2.539 104 H HA 0.123 4.680 4.556 0.000 0.000 0.267 104 H C 0.151 175.254 175.328 -0.373 0.000 0.982 104 H CA 0.426 56.321 56.048 -0.256 0.000 1.146 104 H CB 0.271 29.798 29.762 -0.392 0.000 1.382 104 H HN 0.512 nan 8.280 nan 0.000 0.577 105 H N -1.716 117.429 119.070 0.125 0.000 2.797 105 H HA 0.089 4.645 4.556 -0.000 0.000 0.362 105 H C -0.675 174.779 175.328 0.210 0.000 1.183 105 H CA -0.932 55.213 56.048 0.162 0.000 1.197 105 H CB 1.751 31.634 29.762 0.200 0.000 1.835 105 H HN 0.129 nan 8.280 nan 0.000 0.567 106 W N 3.596 125.012 121.300 0.193 0.000 2.507 106 W HA 0.303 4.963 4.660 0.000 0.000 0.334 106 W C -1.339 175.362 176.519 0.303 0.000 1.165 106 W CA -0.506 56.955 57.345 0.193 0.000 1.460 106 W CB -0.200 29.331 29.460 0.119 0.000 1.404 106 W HN 0.213 nan 8.180 nan 0.000 0.435 107 V N 8.495 128.735 119.914 0.544 0.000 2.432 107 V HA 0.140 4.260 4.120 0.000 0.000 0.275 107 V C 0.105 176.509 176.094 0.516 0.000 1.043 107 V CA -0.593 61.995 62.300 0.480 0.000 0.925 107 V CB 1.140 33.141 31.823 0.296 0.000 0.985 107 V HN 0.206 nan 8.190 nan 0.000 0.466 108 L N 5.306 126.816 121.223 0.478 0.000 2.276 108 L HA 0.678 5.018 4.340 0.000 0.000 0.286 108 L C 0.714 177.749 176.870 0.273 0.000 1.024 108 L CA 0.335 55.394 54.840 0.364 0.000 0.826 108 L CB 1.322 43.552 42.059 0.285 0.000 1.211 108 L HN 0.707 nan 8.230 nan 0.000 0.422 109 G N 2.824 111.764 108.800 0.234 0.000 2.368 109 G HA2 0.595 4.555 3.960 0.000 0.000 0.320 109 G HA3 0.595 4.555 3.960 0.000 0.000 0.320 109 G C -1.008 173.995 174.900 0.171 0.000 1.158 109 G CA -0.415 44.820 45.100 0.224 0.000 0.912 109 G HN 0.266 nan 8.290 nan 0.000 0.456 110 V N 1.862 121.888 119.914 0.187 0.000 2.347 110 V HA 0.703 4.823 4.120 0.000 0.000 0.280 110 V C 0.492 176.702 176.094 0.192 0.000 1.021 110 V CA -0.447 61.949 62.300 0.160 0.000 0.847 110 V CB 0.643 32.550 31.823 0.140 0.000 0.990 110 V HN 1.057 nan 8.190 nan 0.000 0.444 111 A N 3.731 126.653 122.820 0.170 0.000 2.387 111 A HA 1.092 5.412 4.320 0.000 0.000 0.303 111 A C 0.177 177.948 177.584 0.312 0.000 1.145 111 A CA -0.183 51.979 52.037 0.208 0.000 0.801 111 A CB 1.990 20.964 19.000 -0.044 0.000 1.342 111 A HN 1.785 nan 8.150 nan 0.000 0.440 112 G N -1.551 107.514 108.800 0.443 0.000 2.359 112 G HA2 0.357 4.317 3.960 0.000 0.000 0.314 112 G HA3 0.357 4.317 3.960 0.000 0.000 0.314 112 G C 0.153 175.221 174.900 0.280 0.000 1.364 112 G CA 0.268 45.605 45.100 0.394 0.000 0.978 112 G HN 0.890 nan 8.290 nan 0.000 0.615 113 T N -0.077 114.522 114.554 0.074 0.000 2.896 113 T HA 0.172 4.522 4.350 0.000 0.000 0.263 113 T C 0.694 175.249 174.700 -0.242 0.000 1.050 113 T CA 1.842 63.850 62.100 -0.153 0.000 1.140 113 T CB -0.233 68.386 68.868 -0.416 0.000 0.877 113 T HN 0.560 nan 8.240 nan 0.000 0.457 114 H N -2.235 116.920 119.070 0.141 0.000 2.821 114 H HA 0.529 5.085 4.556 0.000 0.000 0.373 114 H C 1.012 176.417 175.328 0.130 0.000 1.165 114 H CA -0.401 55.714 56.048 0.112 0.000 1.154 114 H CB 1.800 31.605 29.762 0.071 0.000 1.765 114 H HN 0.137 nan 8.280 nan 0.000 0.549 115 G N 1.010 109.964 108.800 0.258 0.000 2.159 115 G HA2 -0.359 3.601 3.960 0.000 0.000 0.256 115 G HA3 -0.359 3.601 3.960 0.000 0.000 0.256 115 G C 1.160 176.167 174.900 0.178 0.000 0.977 115 G CA 0.635 45.855 45.100 0.200 0.000 0.652 115 G HN 0.624 nan 8.290 nan 0.000 0.531 116 K N -0.358 120.154 120.400 0.186 0.000 2.032 116 K HA -0.093 4.227 4.320 0.000 0.000 0.209 116 K C 2.700 179.394 176.600 0.157 0.000 1.048 116 K CA 2.016 58.410 56.287 0.179 0.000 0.927 116 K CB -0.306 32.314 32.500 0.201 0.000 0.712 116 K HN 0.425 nan 8.250 nan 0.000 0.441 117 T N 0.316 114.961 114.554 0.152 0.000 2.708 117 T HA -0.125 4.225 4.350 0.000 0.000 0.266 117 T C 1.872 176.654 174.700 0.137 0.000 1.037 117 T CA 1.862 64.046 62.100 0.141 0.000 1.146 117 T CB -0.372 68.573 68.868 0.129 0.000 0.865 117 T HN 0.305 nan 8.240 nan 0.000 0.435 118 T N 1.876 116.516 114.554 0.142 0.000 2.737 118 T HA -0.101 4.249 4.350 0.000 0.000 0.265 118 T C 2.335 177.091 174.700 0.093 0.000 1.038 118 T CA 1.654 63.848 62.100 0.158 0.000 1.144 118 T CB -0.770 68.195 68.868 0.162 0.000 0.866 118 T HN 0.394 nan 8.240 nan 0.000 0.434 119 T N 2.264 116.862 114.554 0.073 0.000 2.674 119 T HA -0.036 4.314 4.350 0.000 0.000 0.265 119 T C 2.457 177.160 174.700 0.004 0.000 1.039 119 T CA 1.222 63.331 62.100 0.015 0.000 1.150 119 T CB -0.709 68.180 68.868 0.036 0.000 0.864 119 T HN 0.424 nan 8.240 nan 0.000 0.427 120 A N 1.669 124.522 122.820 0.055 0.000 1.917 120 A HA -0.059 4.261 4.320 0.000 0.000 0.219 120 A C 1.890 179.485 177.584 0.019 0.000 1.182 120 A CA 1.210 53.279 52.037 0.053 0.000 0.633 120 A CB -0.853 18.206 19.000 0.097 0.000 0.819 120 A HN 0.458 nan 8.150 nan 0.000 0.448 124 A N 0.451 123.290 122.820 0.032 0.000 1.892 124 A HA -0.264 4.056 4.320 0.000 0.000 0.218 124 A C 2.079 179.864 177.584 0.334 0.000 1.188 124 A CA 2.302 54.376 52.037 0.063 0.000 0.631 124 A CB -1.333 17.511 19.000 -0.259 0.000 0.822 124 A HN 0.762 nan 8.150 nan 0.000 0.447 125 W N 0.612 122.039 121.300 0.212 0.000 2.379 125 W HA -0.145 4.515 4.660 -0.000 0.000 0.307 125 W C 1.763 178.347 176.519 0.108 0.000 1.200 125 W CA 1.833 59.286 57.345 0.181 0.000 1.297 125 W CB -0.245 29.338 29.460 0.204 0.000 1.140 125 W HN 0.193 nan 8.180 nan 0.000 0.507 126 V N 1.760 121.590 119.914 -0.140 0.000 2.282 126 V HA -0.351 3.769 4.120 0.000 0.000 0.249 126 V C 2.454 178.410 176.094 -0.231 0.000 1.057 126 V CA 1.905 64.039 62.300 -0.276 0.000 1.032 126 V CB -1.243 30.472 31.823 -0.181 0.000 0.645 126 V HN 0.119 nan 8.190 nan 0.000 0.447 127 L N -0.096 121.037 121.223 -0.151 0.000 2.042 127 L HA -0.191 4.149 4.340 0.000 0.000 0.210 127 L C 2.491 179.298 176.870 -0.105 0.000 1.076 127 L CA 2.230 56.977 54.840 -0.154 0.000 0.749 127 L CB -0.869 41.107 42.059 -0.139 0.000 0.893 127 L HN 0.468 nan 8.230 nan 0.000 0.432 128 E N -1.355 118.823 120.200 -0.038 0.000 2.051 128 E HA -0.302 4.048 4.350 0.000 0.000 0.192 128 E C 2.295 178.733 176.600 -0.270 0.000 0.991 128 E CA 1.380 57.766 56.400 -0.023 0.000 0.799 128 E CB -0.492 29.316 29.700 0.179 0.000 0.748 128 E HN 0.488 nan 8.360 nan 0.000 0.449 129 Y N 0.151 120.013 120.300 -0.729 0.000 2.224 129 Y HA -0.128 4.422 4.550 0.000 0.000 0.289 129 Y C 1.976 177.649 175.900 -0.380 0.000 1.146 129 Y CA 1.760 59.410 58.100 -0.749 0.000 1.182 129 Y CB -0.361 37.511 38.460 -0.979 0.000 0.983 129 Y HN 0.165 nan 8.280 nan 0.000 0.524 130 A N -0.693 122.023 122.820 -0.174 0.000 2.206 130 A HA 0.304 4.624 4.320 0.000 0.000 0.211 130 A C 1.756 179.243 177.584 -0.162 0.000 1.158 130 A CA 0.928 52.875 52.037 -0.150 0.000 0.761 130 A CB -1.124 17.806 19.000 -0.116 0.000 0.801 130 A HN 0.928 nan 8.150 nan 0.000 0.473 131 G N -1.469 107.236 108.800 -0.159 0.000 2.131 131 G HA2 -0.177 3.783 3.960 0.000 0.000 0.201 131 G HA3 -0.177 3.783 3.960 0.000 0.000 0.201 131 G C 0.439 175.318 174.900 -0.034 0.000 1.000 131 G CA 0.214 45.254 45.100 -0.100 0.000 0.680 131 G HN 0.447 nan 8.290 nan 0.000 0.514 132 L N 0.205 121.413 121.223 -0.026 0.000 2.607 132 L HA 0.532 4.872 4.340 0.000 0.000 0.228 132 L C 1.984 178.928 176.870 0.122 0.000 1.123 132 L CA 0.274 55.144 54.840 0.050 0.000 0.890 132 L CB 0.088 42.117 42.059 -0.049 0.000 1.103 132 L HN 1.057 nan 8.230 nan 0.000 0.468 133 A N 1.028 123.909 122.820 0.102 0.000 2.364 133 A HA -0.160 4.160 4.320 0.000 0.000 0.288 133 A C -2.123 175.539 177.584 0.130 0.000 1.433 133 A CA -0.096 52.021 52.037 0.134 0.000 0.757 133 A CB -1.771 17.289 19.000 0.100 0.000 1.098 133 A HN 0.242 nan 8.150 nan 0.000 0.380 134 P HA 0.430 nan 4.420 nan 0.000 0.276 134 P C 0.780 178.053 177.300 -0.046 0.000 1.244 134 P CA 0.624 63.782 63.100 0.098 0.000 0.801 134 P CB 0.860 32.625 31.700 0.108 0.000 1.006 135 G N 0.752 109.386 108.800 -0.277 0.000 2.547 135 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 135 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 135 G C -1.065 173.208 174.900 -1.045 0.000 1.211 135 G CA -0.618 44.043 45.100 -0.731 0.000 0.950 135 G HN 0.581 nan 8.290 nan 0.000 0.504 136 F N -1.987 117.182 119.950 -1.300 0.000 2.725 136 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 136 F C -1.958 173.602 175.800 -0.401 0.000 1.132 136 F CA -1.622 55.797 58.000 -0.969 0.000 0.957 136 F CB 1.544 40.237 39.000 -0.511 0.000 1.286 136 F HN 0.528 nan 8.300 nan 0.000 0.440 137 L N 3.967 125.326 121.223 0.226 0.000 2.415 137 L HA 0.739 5.079 4.340 0.000 0.000 0.268 137 L C -1.528 175.523 176.870 0.302 0.000 0.984 137 L CA -1.144 53.856 54.840 0.267 0.000 0.853 137 L CB 0.946 43.171 42.059 0.277 0.000 1.215 137 L HN 0.735 nan 8.230 nan 0.000 0.419 138 I N 2.725 123.473 120.570 0.297 0.000 2.785 138 I HA 0.462 4.632 4.170 0.000 0.000 0.302 138 I C 1.059 177.307 176.117 0.219 0.000 1.069 138 I CA -0.773 60.673 61.300 0.244 0.000 1.045 138 I CB 2.336 40.443 38.000 0.178 0.000 1.236 138 I HN 0.663 nan 8.210 nan 0.000 0.429 139 G N 2.912 111.834 108.800 0.203 0.000 3.414 139 G HA2 0.521 4.481 3.960 0.000 0.000 0.258 139 G HA3 0.521 4.481 3.960 0.000 0.000 0.258 139 G C 0.185 175.168 174.900 0.138 0.000 1.348 139 G CA 0.224 45.432 45.100 0.180 0.000 1.319 139 G HN 0.919 nan 8.290 nan 0.000 0.555 140 G N -1.556 107.325 108.800 0.134 0.000 2.441 140 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 140 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 140 G C -1.664 173.307 174.900 0.117 0.000 1.393 140 G CA -0.558 44.607 45.100 0.108 0.000 0.796 140 G HN 0.362 nan 8.290 nan 0.000 0.494 141 V N 2.162 122.134 119.914 0.096 0.000 2.318 141 V HA 0.392 4.512 4.120 0.000 0.000 0.271 141 V C -2.053 174.093 176.094 0.087 0.000 1.030 141 V CA -1.327 61.040 62.300 0.112 0.000 0.844 141 V CB 1.204 33.082 31.823 0.092 0.000 1.015 141 V HN 0.503 nan 8.190 nan 0.000 0.460 142 P HA 0.179 nan 4.420 nan 0.000 0.271 142 P C 0.606 177.917 177.300 0.019 0.000 1.216 142 P CA -0.036 63.114 63.100 0.083 0.000 0.771 142 P CB 0.840 32.663 31.700 0.204 0.000 0.864 143 E N 1.373 121.478 120.200 -0.158 0.000 2.285 143 E HA -0.123 4.227 4.350 0.000 0.000 0.194 143 E C 0.901 177.328 176.600 -0.289 0.000 0.997 143 E CA 0.789 57.066 56.400 -0.205 0.000 0.845 143 E CB -0.326 29.213 29.700 -0.269 0.000 0.782 143 E HN 0.514 nan 8.360 nan 0.000 0.491 144 N N -0.420 118.003 118.700 -0.461 0.000 2.453 144 N HA -0.031 4.709 4.740 0.000 0.000 0.183 144 N C -0.199 174.988 175.510 -0.539 0.000 1.041 144 N CA 0.673 53.286 53.050 -0.728 0.000 0.900 144 N CB 0.176 37.873 38.487 -1.317 0.000 0.961 144 N HN -0.013 nan 8.380 nan 0.000 0.443 145 F N -2.166 117.767 119.950 -0.029 0.000 2.598 145 F HA 0.453 4.980 4.527 0.000 0.000 0.327 145 F C 1.494 177.346 175.800 0.087 0.000 1.057 145 F CA -1.212 56.855 58.000 0.113 0.000 0.957 145 F CB 1.476 40.621 39.000 0.241 0.000 1.278 145 F HN -0.210 nan 8.300 nan 0.000 0.484 146 G N -0.010 108.996 108.800 0.343 0.000 2.712 146 G HA2 0.326 4.286 3.960 0.000 0.000 0.212 146 G HA3 0.326 4.286 3.960 0.000 0.000 0.212 146 G C -0.226 174.782 174.900 0.180 0.000 1.142 146 G CA 0.690 45.907 45.100 0.194 0.000 0.789 146 G HN 0.426 nan 8.290 nan 0.000 0.535 147 V N -2.984 117.082 119.914 0.254 0.000 3.181 147 V HA 0.693 4.813 4.120 0.000 0.000 0.308 147 V C 0.872 177.120 176.094 0.257 0.000 1.214 147 V CA 0.058 62.463 62.300 0.175 0.000 1.053 147 V CB 1.368 33.231 31.823 0.066 0.000 1.069 147 V HN 0.085 nan 8.190 nan 0.000 0.441 148 S N -0.191 115.613 115.700 0.173 0.000 2.503 148 S HA 0.679 5.149 4.470 0.000 0.000 0.217 148 S C 0.593 175.314 174.600 0.203 0.000 0.999 148 S CA 0.468 58.806 58.200 0.229 0.000 0.914 148 S CB 0.107 63.394 63.200 0.146 0.000 0.782 148 S HN 2.195 nan 8.310 nan 0.000 0.520 149 A N 1.254 124.039 122.820 -0.058 0.000 2.594 149 A HA 0.842 5.162 4.320 0.000 0.000 0.295 149 A C -0.813 176.464 177.584 -0.512 0.000 1.071 149 A CA -1.168 50.673 52.037 -0.326 0.000 0.685 149 A CB 1.373 20.306 19.000 -0.112 0.000 1.285 149 A HN 0.688 nan 8.150 nan 0.000 0.405 150 R N 1.172 121.264 120.500 -0.681 0.000 2.739 150 R HA 0.532 4.872 4.340 0.000 0.000 0.266 150 R C -1.754 174.320 176.300 -0.377 0.000 1.044 150 R CA -0.943 54.861 56.100 -0.494 0.000 0.885 150 R CB 0.298 30.235 30.300 -0.604 0.000 1.260 150 R HN 0.565 nan 8.270 nan 0.000 0.477 151 L N 1.341 122.479 121.223 -0.141 0.000 2.479 151 L HA 0.295 4.635 4.340 0.000 0.000 0.270 151 L C -1.824 174.965 176.870 -0.135 0.000 1.236 151 L CA -1.840 52.980 54.840 -0.033 0.000 0.823 151 L CB 0.282 42.373 42.059 0.052 0.000 1.098 151 L HN 0.474 nan 8.230 nan 0.000 0.500 152 P HA 0.051 nan 4.420 nan 0.000 0.271 152 P C -0.789 176.506 177.300 -0.007 0.000 1.216 152 P CA -0.198 62.857 63.100 -0.076 0.000 0.771 152 P CB 0.607 32.270 31.700 -0.061 0.000 0.864 153 Q N 0.674 120.481 119.800 0.011 0.000 2.173 153 Q HA 0.325 4.665 4.340 0.000 0.000 0.186 153 Q C 0.229 176.259 176.000 0.050 0.000 1.018 153 Q CA -0.216 55.608 55.803 0.035 0.000 1.064 153 Q CB -0.266 28.503 28.738 0.052 0.000 1.130 153 Q HN 0.452 nan 8.270 nan 0.000 0.553 154 T N -0.363 114.219 114.554 0.047 0.000 2.780 154 T HA 0.450 4.800 4.350 0.000 0.000 0.294 154 T C -2.259 172.469 174.700 0.047 0.000 0.949 154 T CA -1.492 60.634 62.100 0.044 0.000 1.074 154 T CB 0.669 69.557 68.868 0.033 0.000 0.910 154 T HN 0.216 nan 8.240 nan 0.000 0.501 155 P HA 0.269 nan 4.420 nan 0.000 0.274 155 P C 0.835 178.149 177.300 0.024 0.000 1.237 155 P CA -0.695 62.432 63.100 0.045 0.000 0.793 155 P CB 1.060 32.796 31.700 0.060 0.000 0.977 156 R N 0.603 121.107 120.500 0.008 0.000 2.127 156 R HA -0.166 4.174 4.340 0.000 0.000 0.238 156 R C 2.094 178.391 176.300 -0.005 0.000 1.134 156 R CA 1.707 57.802 56.100 -0.008 0.000 0.975 156 R CB -0.065 30.215 30.300 -0.034 0.000 0.865 156 R HN 0.616 nan 8.270 nan 0.000 0.447 157 Q N -0.483 119.318 119.800 0.002 0.000 2.376 157 Q HA -0.041 4.299 4.340 0.000 0.000 0.206 157 Q C -0.327 175.679 176.000 0.010 0.000 0.921 157 Q CA 0.633 56.438 55.803 0.003 0.000 0.911 157 Q CB 0.657 29.398 28.738 0.005 0.000 1.032 157 Q HN 0.149 nan 8.270 nan 0.000 0.510 158 D N -0.378 120.032 120.400 0.016 0.000 2.607 158 D HA 0.142 4.782 4.640 0.000 0.000 0.318 158 D C -2.093 174.218 176.300 0.017 0.000 1.212 158 D CA -1.504 52.507 54.000 0.017 0.000 0.861 158 D CB 1.199 42.012 40.800 0.023 0.000 1.064 158 D HN -0.028 nan 8.370 nan 0.000 0.500 159 P HA -0.111 nan 4.420 nan 0.000 0.222 159 P C 0.170 177.479 177.300 0.014 0.000 1.142 159 P CA 1.071 64.179 63.100 0.014 0.000 0.788 159 P CB 0.165 31.870 31.700 0.010 0.000 0.767 160 N N -1.764 116.943 118.700 0.012 0.000 2.268 160 N HA 0.107 4.847 4.740 0.000 0.000 0.204 160 N C -0.088 175.430 175.510 0.013 0.000 1.124 160 N CA -0.048 53.008 53.050 0.011 0.000 0.838 160 N CB 0.245 38.736 38.487 0.007 0.000 0.994 160 N HN -0.010 nan 8.380 nan 0.000 0.489 161 S N -0.056 115.655 115.700 0.018 0.000 2.600 161 S HA 0.283 4.753 4.470 0.000 0.000 0.300 161 S C -0.694 173.925 174.600 0.031 0.000 1.087 161 S CA -0.712 57.501 58.200 0.021 0.000 0.965 161 S CB 2.499 65.711 63.200 0.021 0.000 1.089 161 S HN 0.072 nan 8.310 nan 0.000 0.496 162 Q N 1.091 120.913 119.800 0.038 0.000 2.235 162 Q HA 0.415 4.755 4.340 0.000 0.000 0.250 162 Q C -0.391 175.645 176.000 0.060 0.000 0.909 162 Q CA -0.311 55.527 55.803 0.058 0.000 0.910 162 Q CB 1.350 30.137 28.738 0.082 0.000 1.223 162 Q HN 0.672 nan 8.270 nan 0.000 0.432 163 S N 2.779 118.518 115.700 0.066 0.000 2.580 163 S HA 0.267 4.737 4.470 0.000 0.000 0.274 163 S C -1.786 172.829 174.600 0.024 0.000 1.329 163 S CA -1.233 56.997 58.200 0.050 0.000 1.036 163 S CB 0.717 63.982 63.200 0.109 0.000 0.919 163 S HN 0.561 nan 8.310 nan 0.000 0.515 164 P HA 0.201 nan 4.420 nan 0.000 0.255 164 P C -0.478 176.763 177.300 -0.100 0.000 1.248 164 P CA -0.005 63.050 63.100 -0.074 0.000 0.807 164 P CB -0.082 31.453 31.700 -0.275 0.000 1.150 165 F N 0.779 120.810 119.950 0.134 0.000 2.420 165 F HA 0.397 4.924 4.527 -0.000 0.000 0.352 165 F C 0.471 176.323 175.800 0.086 0.000 1.108 165 F CA -0.659 57.395 58.000 0.090 0.000 1.162 165 F CB 0.202 39.159 39.000 -0.071 0.000 1.118 165 F HN -0.211 nan 8.300 nan 0.000 0.510 166 F N 3.315 123.395 119.950 0.217 0.000 2.507 166 F HA 0.639 5.166 4.527 0.000 0.000 0.328 166 F C -1.128 174.776 175.800 0.174 0.000 1.136 166 F CA -0.979 57.083 58.000 0.103 0.000 0.930 166 F CB 1.194 40.191 39.000 -0.004 0.000 1.166 166 F HN 0.090 nan 8.300 nan 0.000 0.436 167 V N 7.694 127.670 119.914 0.103 0.000 2.370 167 V HA 0.425 4.545 4.120 0.000 0.000 0.279 167 V C -0.241 176.010 176.094 0.260 0.000 1.029 167 V CA -0.612 61.802 62.300 0.190 0.000 0.870 167 V CB 1.364 33.230 31.823 0.072 0.000 0.984 167 V HN 0.662 nan 8.190 nan 0.000 0.451 168 I N 3.084 123.846 120.570 0.320 0.000 2.545 168 I HA 0.457 4.627 4.170 0.000 0.000 0.292 168 I C 0.181 176.454 176.117 0.260 0.000 1.040 168 I CA -0.604 60.877 61.300 0.301 0.000 1.068 168 I CB 2.123 40.226 38.000 0.171 0.000 1.251 168 I HN 0.670 nan 8.210 nan 0.000 0.424 169 E N 5.942 126.308 120.200 0.276 0.000 2.328 169 E HA 0.233 4.583 4.350 0.000 0.000 0.265 169 E C -0.515 176.312 176.600 0.378 0.000 1.057 169 E CA -0.260 56.312 56.400 0.287 0.000 0.916 169 E CB 0.781 30.643 29.700 0.271 0.000 0.993 169 E HN 0.603 nan 8.360 nan 0.000 0.446 170 A N 5.184 128.241 122.820 0.396 0.000 2.774 170 A HA 0.111 4.431 4.320 0.000 0.000 0.326 170 A C -0.311 177.581 177.584 0.514 0.000 1.478 170 A CA -0.651 51.721 52.037 0.559 0.000 1.099 170 A CB 0.203 19.479 19.000 0.460 0.000 1.148 170 A HN 0.658 nan 8.150 nan 0.000 0.519 171 D N 1.653 122.271 120.400 0.364 0.000 2.382 171 D HA 0.085 4.725 4.640 0.000 0.000 0.245 171 D C 1.317 177.578 176.300 -0.065 0.000 1.120 171 D CA 0.057 54.169 54.000 0.188 0.000 0.890 171 D CB 0.924 41.772 40.800 0.080 0.000 1.201 171 D HN 0.600 nan 8.370 nan 0.000 0.433 172 E N 2.709 122.929 120.200 0.034 0.000 2.447 172 E HA -0.086 4.264 4.350 0.000 0.000 0.195 172 E C -0.086 176.497 176.600 -0.028 0.000 1.028 172 E CA 0.016 56.294 56.400 -0.202 0.000 0.876 172 E CB -0.266 29.513 29.700 0.132 0.000 0.885 172 E HN 0.549 nan 8.360 nan 0.000 0.500 173 Y N 2.421 122.703 120.300 -0.030 0.000 2.330 173 Y HA 0.039 4.589 4.550 0.000 0.000 0.341 173 Y C 0.952 176.753 175.900 -0.164 0.000 1.278 173 Y CA -0.624 57.457 58.100 -0.032 0.000 1.453 173 Y CB 0.426 38.864 38.460 -0.038 0.000 1.342 173 Y HN -0.084 nan 8.280 nan 0.000 0.590 174 D N 0.436 120.789 120.400 -0.078 0.000 2.478 174 D HA -0.080 4.560 4.640 0.000 0.000 0.234 174 D C 0.915 177.112 176.300 -0.171 0.000 1.154 174 D CA 0.514 54.417 54.000 -0.162 0.000 0.874 174 D CB 0.819 41.516 40.800 -0.172 0.000 1.198 174 D HN 0.655 nan 8.370 nan 0.000 0.455 175 T N 0.254 114.690 114.554 -0.197 0.000 2.746 175 T HA 0.152 4.502 4.350 0.000 0.000 0.267 175 T C 0.731 175.249 174.700 -0.303 0.000 1.039 175 T CA 1.366 63.336 62.100 -0.216 0.000 1.142 175 T CB 0.121 68.906 68.868 -0.137 0.000 0.866 175 T HN 0.704 nan 8.240 nan 0.000 0.444 176 A N -0.084 122.487 122.820 -0.414 0.000 2.549 176 A HA 0.490 4.810 4.320 0.000 0.000 0.291 176 A C 0.311 177.549 177.584 -0.576 0.000 1.034 176 A CA -0.568 51.096 52.037 -0.622 0.000 0.655 176 A CB -0.398 17.820 19.000 -1.304 0.000 1.299 176 A HN 0.211 nan 8.150 nan 0.000 0.427 177 F N -0.145 119.589 119.950 -0.359 0.000 2.373 177 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 177 F C 0.919 176.688 175.800 -0.051 0.000 1.080 177 F CA 2.073 59.989 58.000 -0.139 0.000 1.417 177 F CB -0.648 38.345 39.000 -0.011 0.000 1.070 177 F HN 0.490 nan 8.300 nan 0.000 0.546 178 F N -1.442 118.196 119.950 -0.520 0.000 2.682 178 F HA 0.414 4.941 4.527 -0.000 0.000 0.308 178 F C -0.375 175.333 175.800 -0.152 0.000 1.093 178 F CA -0.928 56.881 58.000 -0.318 0.000 1.244 178 F CB -0.235 38.495 39.000 -0.450 0.000 1.052 178 F HN -0.067 nan 8.300 nan 0.000 0.573 179 D N 1.612 121.739 120.400 -0.455 0.000 2.402 179 D HA 0.157 4.797 4.640 0.000 0.000 0.252 179 D C 0.509 176.683 176.300 -0.210 0.000 1.294 179 D CA -0.167 53.701 54.000 -0.221 0.000 0.948 179 D CB 1.634 42.331 40.800 -0.173 0.000 1.202 179 D HN 0.050 nan 8.370 nan 0.000 0.561 180 K N 2.609 122.923 120.400 -0.143 0.000 2.432 180 K HA 0.123 4.443 4.320 0.000 0.000 0.196 180 K C 0.475 176.980 176.600 -0.158 0.000 1.038 180 K CA 0.396 56.592 56.287 -0.152 0.000 0.986 180 K CB 0.137 32.566 32.500 -0.119 0.000 0.782 180 K HN 0.285 nan 8.250 nan 0.000 0.485 181 R N 0.570 120.988 120.500 -0.138 0.000 2.774 181 R HA 0.130 4.470 4.340 0.000 0.000 0.269 181 R C -0.084 176.113 176.300 -0.171 0.000 1.068 181 R CA -0.060 55.957 56.100 -0.140 0.000 1.180 181 R CB 0.451 30.665 30.300 -0.144 0.000 1.077 181 R HN 0.005 nan 8.270 nan 0.000 0.513 182 S N 1.247 116.805 115.700 -0.238 0.000 2.562 182 S HA 0.016 4.486 4.470 0.000 0.000 0.281 182 S C 1.062 175.388 174.600 -0.458 0.000 1.333 182 S CA -0.366 57.553 58.200 -0.469 0.000 1.052 182 S CB 1.020 63.583 63.200 -1.062 0.000 0.884 182 S HN 0.458 nan 8.310 nan 0.000 0.506 183 K N 1.146 121.305 120.400 -0.401 0.000 2.189 183 K HA -0.203 4.117 4.320 0.000 0.000 0.207 183 K C 1.377 177.681 176.600 -0.494 0.000 1.046 183 K CA 1.697 57.795 56.287 -0.314 0.000 0.928 183 K CB -0.456 31.873 32.500 -0.285 0.000 0.720 183 K HN 0.806 nan 8.250 nan 0.000 0.458 184 F N -0.064 119.623 119.950 -0.439 0.000 2.802 184 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 184 F C 1.418 176.972 175.800 -0.409 0.000 1.168 184 F CA -0.173 57.455 58.000 -0.620 0.000 1.433 184 F CB -1.378 37.485 39.000 -0.228 0.000 1.115 184 F HN -0.199 nan 8.300 nan 0.000 0.582 185 V N -2.575 117.369 119.914 0.049 0.000 3.461 185 V HA -0.012 4.108 4.120 0.000 0.000 0.267 185 V C 1.759 177.768 176.094 -0.142 0.000 1.186 185 V CA 1.248 63.550 62.300 0.004 0.000 1.154 185 V CB -1.228 30.563 31.823 -0.053 0.000 0.802 185 V HN 0.433 nan 8.190 nan 0.000 0.474 186 H N -1.452 117.569 119.070 -0.082 0.000 2.563 186 H HA 0.180 4.736 4.556 0.000 0.000 0.264 186 H C 1.464 176.993 175.328 0.335 0.000 0.957 186 H CA 1.053 57.158 56.048 0.095 0.000 1.173 186 H CB 0.379 30.180 29.762 0.066 0.000 1.420 186 H HN 0.499 nan 8.280 nan 0.000 0.551 187 Y N 0.742 121.213 120.300 0.285 0.000 2.448 187 Y HA 0.103 4.653 4.550 0.000 0.000 0.289 187 Y C 1.020 177.037 175.900 0.196 0.000 1.114 187 Y CA -0.223 58.016 58.100 0.231 0.000 1.235 187 Y CB 0.069 38.659 38.460 0.217 0.000 1.045 187 Y HN -0.021 nan 8.280 nan 0.000 0.554 188 R N 0.006 120.673 120.500 0.280 0.000 3.188 188 R HA -0.153 4.187 4.340 0.000 0.000 0.247 188 R C -2.748 173.626 176.300 0.123 0.000 0.918 188 R CA 0.073 56.246 56.100 0.121 0.000 0.629 188 R CB -1.884 28.425 30.300 0.016 0.000 1.087 188 R HN 0.226 nan 8.270 nan 0.000 0.462 189 P HA -0.011 nan 4.420 nan 0.000 0.271 189 P C -0.069 177.278 177.300 0.078 0.000 1.218 189 P CA -0.017 63.178 63.100 0.158 0.000 0.780 189 P CB 0.853 32.653 31.700 0.168 0.000 0.901 190 R N 0.731 121.275 120.500 0.073 0.000 2.189 190 R HA 0.103 4.443 4.340 0.000 0.000 0.203 190 R C -0.091 176.295 176.300 0.144 0.000 1.012 190 R CA 0.791 56.862 56.100 -0.048 0.000 1.015 190 R CB 0.369 30.352 30.300 -0.528 0.000 0.938 190 R HN 0.471 nan 8.270 nan 0.000 0.472 191 T N 0.492 115.221 114.554 0.292 0.000 2.847 191 T HA 0.581 4.931 4.350 0.000 0.000 0.291 191 T C -1.145 173.650 174.700 0.160 0.000 0.998 191 T CA -0.633 61.616 62.100 0.248 0.000 0.967 191 T CB 1.710 70.863 68.868 0.475 0.000 0.954 191 T HN 0.159 nan 8.240 nan 0.000 0.441 192 A N 3.205 126.066 122.820 0.069 0.000 2.287 192 A HA 0.740 5.060 4.320 0.000 0.000 0.317 192 A C -0.248 177.372 177.584 0.061 0.000 1.220 192 A CA -0.662 51.409 52.037 0.056 0.000 0.835 192 A CB 0.756 19.761 19.000 0.008 0.000 1.180 192 A HN 0.684 nan 8.150 nan 0.000 0.500 193 V N 4.063 124.024 119.914 0.078 0.000 2.383 193 V HA 0.290 4.410 4.120 0.000 0.000 0.275 193 V C -0.162 176.025 176.094 0.155 0.000 1.036 193 V CA -0.151 62.213 62.300 0.106 0.000 0.889 193 V CB 1.081 32.943 31.823 0.064 0.000 0.985 193 V HN 0.722 nan 8.190 nan 0.000 0.459 194 L N 4.658 126.017 121.223 0.226 0.000 2.321 194 L HA 0.426 4.766 4.340 0.000 0.000 0.272 194 L C 1.177 178.246 176.870 0.331 0.000 1.050 194 L CA -0.401 54.610 54.840 0.285 0.000 0.893 194 L CB 0.525 42.742 42.059 0.263 0.000 1.272 194 L HN 0.533 nan 8.230 nan 0.000 0.435 195 N N 2.700 121.598 118.700 0.330 0.000 2.106 195 N HA -0.126 4.614 4.740 0.000 0.000 0.188 195 N C -0.005 175.679 175.510 0.289 0.000 1.029 195 N CA 1.199 54.472 53.050 0.371 0.000 0.848 195 N CB 0.158 38.810 38.487 0.275 0.000 1.007 195 N HN 0.872 nan 8.380 nan 0.000 0.423 196 N N -2.642 116.167 118.700 0.182 0.000 3.355 196 N HA 0.322 5.062 4.740 0.000 0.000 0.238 196 N C -2.236 173.253 175.510 -0.035 0.000 1.466 196 N CA -0.832 52.259 53.050 0.069 0.000 0.882 196 N CB 1.077 39.629 38.487 0.109 0.000 1.406 196 N HN -0.086 nan 8.380 nan 0.000 0.500 197 L N -0.216 120.939 121.223 -0.113 0.000 2.620 197 L HA 0.540 4.880 4.340 0.000 0.000 0.261 197 L C -1.526 175.261 176.870 -0.138 0.000 0.978 197 L CA 0.048 54.750 54.840 -0.231 0.000 0.897 197 L CB 1.241 43.039 42.059 -0.435 0.000 1.207 197 L HN 0.788 nan 8.230 nan 0.000 0.425 198 E N 2.752 122.888 120.200 -0.107 0.000 2.263 198 E HA 0.418 4.768 4.350 0.000 0.000 0.264 198 E C -1.420 175.187 176.600 0.013 0.000 0.923 198 E CA -0.754 55.632 56.400 -0.022 0.000 0.802 198 E CB 2.217 31.935 29.700 0.029 0.000 1.228 198 E HN 0.385 nan 8.360 nan 0.000 0.417 199 F N 2.468 122.375 119.950 -0.072 0.000 2.439 199 F HA 0.193 4.720 4.527 0.000 0.000 0.356 199 F C 0.204 176.005 175.800 0.002 0.000 1.161 199 F CA 0.095 58.063 58.000 -0.053 0.000 1.151 199 F CB 0.321 39.297 39.000 -0.041 0.000 1.222 199 F HN 0.417 nan 8.300 nan 0.000 0.558 200 D N 2.693 122.861 120.400 -0.387 0.000 2.480 200 D HA 0.081 4.721 4.640 0.000 0.000 0.243 200 D C 1.444 177.549 176.300 -0.326 0.000 1.120 200 D CA 0.633 54.436 54.000 -0.328 0.000 0.835 200 D CB -0.064 40.696 40.800 -0.067 0.000 1.204 200 D HN 0.616 nan 8.370 nan 0.000 0.513 201 H N -0.219 118.681 119.070 -0.283 0.000 3.109 201 H HA 0.656 5.212 4.556 0.000 0.000 0.298 201 H C 1.737 176.994 175.328 -0.118 0.000 1.248 201 H CA 0.794 56.818 56.048 -0.040 0.000 1.204 201 H CB -0.944 28.863 29.762 0.074 0.000 1.367 201 H HN 0.243 nan 8.280 nan 0.000 0.592 202 A N 0.951 123.519 122.820 -0.420 0.000 2.054 202 A HA -0.321 3.999 4.320 0.000 0.000 0.225 202 A C 2.132 179.816 177.584 0.166 0.000 1.209 202 A CA 2.662 54.542 52.037 -0.262 0.000 0.678 202 A CB -0.238 18.670 19.000 -0.155 0.000 0.823 202 A HN 0.800 nan 8.150 nan 0.000 0.484 203 D N -2.279 118.184 120.400 0.104 0.000 2.514 203 D HA 0.255 4.895 4.640 0.000 0.000 0.249 203 D C 1.652 177.974 176.300 0.036 0.000 1.036 203 D CA 0.914 54.967 54.000 0.088 0.000 0.911 203 D CB -0.976 39.859 40.800 0.058 0.000 1.145 203 D HN 0.566 nan 8.370 nan 0.000 0.495 204 I N -0.418 120.146 120.570 -0.010 0.000 2.493 204 I HA 0.186 4.356 4.170 0.000 0.000 0.254 204 I C 0.487 176.297 176.117 -0.512 0.000 1.160 204 I CA 0.849 61.993 61.300 -0.261 0.000 1.445 204 I CB -1.018 36.759 38.000 -0.371 0.000 1.086 204 I HN -0.051 nan 8.210 nan 0.000 0.433 205 F N -1.208 118.755 119.950 0.021 0.000 2.540 205 F HA 0.711 5.238 4.527 -0.000 0.000 0.317 205 F C 1.145 177.037 175.800 0.154 0.000 1.104 205 F CA -0.466 57.578 58.000 0.074 0.000 0.913 205 F CB 1.810 40.873 39.000 0.105 0.000 1.170 205 F HN 0.027 nan 8.300 nan 0.000 0.450 206 A N 1.231 124.184 122.820 0.221 0.000 1.972 206 A HA 0.026 4.346 4.320 0.000 0.000 0.219 206 A C 0.389 177.939 177.584 -0.057 0.000 1.169 206 A CA 2.177 54.272 52.037 0.096 0.000 0.635 206 A CB -0.650 18.370 19.000 0.035 0.000 0.810 206 A HN 0.824 nan 8.150 nan 0.000 0.446 207 D N -4.504 115.775 120.400 -0.201 0.000 2.879 207 D HA 0.085 4.725 4.640 0.000 0.000 0.346 207 D C 0.305 176.220 176.300 -0.642 0.000 1.390 207 D CA -0.262 53.234 54.000 -0.841 0.000 0.838 207 D CB -0.429 40.060 40.800 -0.520 0.000 1.416 207 D HN -0.011 nan 8.370 nan 0.000 0.493 208 L N 0.960 121.788 121.223 -0.658 0.000 2.079 208 L HA 0.163 4.503 4.340 0.000 0.000 0.210 208 L C 2.179 178.943 176.870 -0.176 0.000 1.081 208 L CA 2.947 57.625 54.840 -0.269 0.000 0.752 208 L CB -1.062 40.878 42.059 -0.198 0.000 0.896 208 L HN 0.706 nan 8.230 nan 0.000 0.433 209 G N -1.284 107.421 108.800 -0.157 0.000 2.402 209 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 209 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 209 G C 1.604 176.490 174.900 -0.023 0.000 1.162 209 G CA 0.721 45.774 45.100 -0.079 0.000 0.777 209 G HN 0.622 nan 8.290 nan 0.000 0.539 210 A N 0.785 123.604 122.820 -0.001 0.000 1.933 210 A HA 0.050 4.370 4.320 0.000 0.000 0.218 210 A C 2.369 179.959 177.584 0.009 0.000 1.175 210 A CA 1.320 53.423 52.037 0.109 0.000 0.628 210 A CB -0.323 18.849 19.000 0.287 0.000 0.814 210 A HN 0.389 nan 8.150 nan 0.000 0.444 211 I N -0.659 119.760 120.570 -0.252 0.000 2.315 211 I HA -0.281 3.889 4.170 0.000 0.000 0.248 211 I C 2.685 178.798 176.117 -0.007 0.000 1.117 211 I CA 1.306 62.377 61.300 -0.382 0.000 1.404 211 I CB -0.493 37.192 38.000 -0.525 0.000 1.071 211 I HN 0.375 nan 8.210 nan 0.000 0.419 212 Q N 0.389 120.160 119.800 -0.049 0.000 2.061 212 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 212 Q C 2.302 178.430 176.000 0.213 0.000 0.984 212 Q CA 2.337 58.156 55.803 0.028 0.000 0.846 212 Q CB -0.377 28.340 28.738 -0.035 0.000 0.902 212 Q HN 0.497 nan 8.270 nan 0.000 0.421 213 T N 0.901 115.579 114.554 0.208 0.000 2.684 213 T HA -0.179 4.171 4.350 0.000 0.000 0.267 213 T C 1.787 176.778 174.700 0.486 0.000 1.036 213 T CA 1.163 63.465 62.100 0.335 0.000 1.148 213 T CB -0.159 68.866 68.868 0.261 0.000 0.863 213 T HN 0.223 nan 8.240 nan 0.000 0.436 214 Q N 0.228 120.272 119.800 0.406 0.000 2.050 214 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 214 Q C 2.157 178.514 176.000 0.595 0.000 0.980 214 Q CA 1.449 57.526 55.803 0.458 0.000 0.840 214 Q CB -0.762 28.182 28.738 0.342 0.000 0.898 214 Q HN 0.576 nan 8.270 nan 0.000 0.424 215 F N 0.025 120.188 119.950 0.355 0.000 2.126 215 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 215 F C 2.539 178.422 175.800 0.139 0.000 1.096 215 F CA 1.545 59.654 58.000 0.182 0.000 1.255 215 F CB -0.313 38.748 39.000 0.102 0.000 0.997 215 F HN 0.285 nan 8.300 nan 0.000 0.479 216 H N -1.164 118.080 119.070 0.290 0.000 2.387 216 H HA -0.221 4.335 4.556 0.000 0.000 0.299 216 H C 1.918 177.293 175.328 0.078 0.000 1.090 216 H CA 1.915 58.053 56.048 0.150 0.000 1.332 216 H CB -0.680 29.149 29.762 0.113 0.000 1.386 216 H HN 0.301 nan 8.280 nan 0.000 0.516 217 Y N -0.755 119.560 120.300 0.025 0.000 2.352 217 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 217 Y C 2.336 178.202 175.900 -0.056 0.000 1.136 217 Y CA 0.905 58.971 58.100 -0.057 0.000 1.227 217 Y CB -0.127 38.363 38.460 0.050 0.000 0.991 217 Y HN 0.297 nan 8.280 nan 0.000 0.545 218 L N -0.893 120.364 121.223 0.056 0.000 2.027 218 L HA -0.129 4.211 4.340 0.000 0.000 0.206 218 L C 2.077 178.874 176.870 -0.121 0.000 1.074 218 L CA 1.501 56.250 54.840 -0.152 0.000 0.745 218 L CB -0.890 40.771 42.059 -0.664 0.000 0.898 218 L HN 0.001 nan 8.230 nan 0.000 0.433 219 V N -0.156 119.709 119.914 -0.082 0.000 2.759 219 V HA -0.213 3.907 4.120 0.000 0.000 0.256 219 V C 2.650 178.762 176.094 0.030 0.000 1.080 219 V CA 1.492 63.794 62.300 0.003 0.000 1.101 219 V CB -0.767 31.108 31.823 0.088 0.000 0.698 219 V HN 0.443 nan 8.190 nan 0.000 0.477 220 R N 0.194 120.621 120.500 -0.121 0.000 2.237 220 R HA -0.090 4.250 4.340 0.000 0.000 0.219 220 R C 2.128 178.311 176.300 -0.195 0.000 1.080 220 R CA 1.629 57.592 56.100 -0.229 0.000 0.995 220 R CB -0.182 29.857 30.300 -0.435 0.000 0.875 220 R HN 0.738 nan 8.270 nan 0.000 0.462 221 T N -3.584 110.903 114.554 -0.112 0.000 3.023 221 T HA 0.188 4.538 4.350 0.000 0.000 0.253 221 T C 0.617 175.277 174.700 -0.066 0.000 1.038 221 T CA -0.328 61.715 62.100 -0.095 0.000 0.962 221 T CB 0.336 69.168 68.868 -0.059 0.000 1.018 221 T HN -0.217 nan 8.240 nan 0.000 0.521 222 V N 4.183 124.077 119.914 -0.033 0.000 2.508 222 V HA 0.300 4.420 4.120 0.000 0.000 0.281 222 V C -2.081 174.009 176.094 -0.007 0.000 1.041 222 V CA -1.764 60.530 62.300 -0.010 0.000 1.016 222 V CB 0.576 32.409 31.823 0.016 0.000 0.984 222 V HN 0.290 nan 8.190 nan 0.000 0.478 223 P HA 0.086 nan 4.420 nan 0.000 0.270 223 P C 0.933 178.247 177.300 0.023 0.000 1.223 223 P CA -0.076 63.006 63.100 -0.030 0.000 0.785 223 P CB 0.522 32.183 31.700 -0.066 0.000 0.923 224 S N 0.300 116.021 115.700 0.036 0.000 2.402 224 S HA -0.159 4.311 4.470 0.000 0.000 0.229 224 S C 1.019 175.663 174.600 0.073 0.000 1.021 224 S CA 1.065 59.313 58.200 0.080 0.000 0.974 224 S CB -0.830 62.423 63.200 0.087 0.000 0.800 224 S HN 0.513 nan 8.310 nan 0.000 0.484 225 E N 1.519 121.751 120.200 0.053 0.000 2.445 225 E HA 0.254 4.604 4.350 0.000 0.000 0.189 225 E C 1.076 177.760 176.600 0.140 0.000 1.069 225 E CA -0.012 56.438 56.400 0.082 0.000 0.871 225 E CB 0.104 29.830 29.700 0.042 0.000 0.991 225 E HN 0.665 nan 8.360 nan 0.000 0.481 226 G N 0.846 109.706 108.800 0.100 0.000 2.574 226 G HA2 0.490 4.450 3.960 0.000 0.000 0.248 226 G HA3 0.490 4.450 3.960 0.000 0.000 0.248 226 G C -0.922 173.957 174.900 -0.035 0.000 1.422 226 G CA -0.430 44.738 45.100 0.114 0.000 1.051 226 G HN 0.091 nan 8.290 nan 0.000 0.560 227 L N -1.064 119.991 121.223 -0.280 0.000 2.482 227 L HA 0.597 4.937 4.340 0.000 0.000 0.263 227 L C -1.223 175.569 176.870 -0.131 0.000 0.957 227 L CA -0.477 54.181 54.840 -0.304 0.000 0.836 227 L CB 2.077 43.710 42.059 -0.710 0.000 1.324 227 L HN 0.409 nan 8.230 nan 0.000 0.406 228 I N 5.125 125.676 120.570 -0.033 0.000 2.339 228 I HA 0.429 4.599 4.170 0.000 0.000 0.290 228 I C -0.696 175.460 176.117 0.065 0.000 0.994 228 I CA -0.785 60.528 61.300 0.021 0.000 1.191 228 I CB 1.746 39.769 38.000 0.038 0.000 1.343 228 I HN 0.230 nan 8.210 nan 0.000 0.458 229 V N 6.338 126.308 119.914 0.093 0.000 2.333 229 V HA 0.264 4.384 4.120 0.000 0.000 0.274 229 V C -0.381 175.913 176.094 0.334 0.000 1.028 229 V CA -0.370 62.035 62.300 0.175 0.000 0.851 229 V CB 1.279 33.140 31.823 0.064 0.000 1.000 229 V HN 0.845 nan 8.190 nan 0.000 0.456 230 C N 6.440 125.931 119.300 0.320 0.000 2.431 230 C HA 0.439 4.899 4.460 0.000 0.000 0.321 230 C C 0.261 175.019 174.990 -0.387 0.000 1.202 230 C CA -1.039 58.050 59.018 0.118 0.000 1.398 230 C CB 0.934 28.702 27.740 0.048 0.000 2.047 230 C HN 0.913 nan 8.230 nan 0.000 0.465 231 N N 2.499 120.768 118.700 -0.718 0.000 2.294 231 N HA 0.030 4.770 4.740 0.000 0.000 0.263 231 N C 0.979 176.182 175.510 -0.511 0.000 1.281 231 N CA 1.151 53.569 53.050 -1.053 0.000 0.846 231 N CB 1.145 39.363 38.487 -0.448 0.000 1.061 231 N HN 1.012 nan 8.380 nan 0.000 0.478 232 G N 3.350 111.879 108.800 -0.452 0.000 3.159 232 G HA2 0.018 3.978 3.960 0.000 0.000 0.232 232 G HA3 0.018 3.978 3.960 0.000 0.000 0.232 232 G C 1.113 175.935 174.900 -0.130 0.000 1.116 232 G CA -0.235 44.742 45.100 -0.205 0.000 0.767 232 G HN 0.598 nan 8.290 nan 0.000 0.547 233 R N 0.043 120.461 120.500 -0.138 0.000 2.310 233 R HA 0.174 4.514 4.340 0.000 0.000 0.202 233 R C 0.088 176.349 176.300 -0.066 0.000 0.933 233 R CA 0.259 56.315 56.100 -0.073 0.000 1.054 233 R CB 0.281 30.554 30.300 -0.045 0.000 0.985 233 R HN 0.318 nan 8.270 nan 0.000 0.489 234 Q N 0.402 120.148 119.800 -0.089 0.000 2.325 234 Q HA 0.088 4.428 4.340 0.000 0.000 0.270 234 Q C -0.108 175.847 176.000 -0.075 0.000 1.020 234 Q CA -0.366 55.393 55.803 -0.073 0.000 0.785 234 Q CB 2.371 31.062 28.738 -0.078 0.000 1.259 234 Q HN -0.136 nan 8.270 nan 0.000 0.452 235 Q N 1.428 121.191 119.800 -0.062 0.000 2.084 235 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 235 Q C 1.843 177.799 176.000 -0.074 0.000 0.978 235 Q CA 2.529 58.295 55.803 -0.062 0.000 0.844 235 Q CB 0.036 28.744 28.738 -0.050 0.000 0.898 235 Q HN 0.773 nan 8.270 nan 0.000 0.426 236 S N -0.306 115.345 115.700 -0.081 0.000 2.374 236 S HA -0.216 4.254 4.470 0.000 0.000 0.227 236 S C 1.952 176.478 174.600 -0.124 0.000 1.037 236 S CA 1.544 59.681 58.200 -0.106 0.000 1.024 236 S CB -0.768 62.359 63.200 -0.122 0.000 0.861 236 S HN 0.457 nan 8.310 nan 0.000 0.456 237 L N 0.749 121.898 121.223 -0.123 0.000 2.056 237 L HA -0.083 4.257 4.340 0.000 0.000 0.207 237 L C 3.162 179.988 176.870 -0.074 0.000 1.078 237 L CA 1.538 56.314 54.840 -0.107 0.000 0.749 237 L CB -0.584 41.416 42.059 -0.098 0.000 0.901 237 L HN 0.349 nan 8.230 nan 0.000 0.433 238 Q N 0.473 120.228 119.800 -0.076 0.000 2.061 238 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 238 Q C 1.699 177.658 176.000 -0.069 0.000 0.984 238 Q CA 2.030 57.792 55.803 -0.068 0.000 0.846 238 Q CB -0.224 28.473 28.738 -0.068 0.000 0.902 238 Q HN 0.351 nan 8.270 nan 0.000 0.421 239 D N -1.071 119.285 120.400 -0.073 0.000 2.149 239 D HA -0.130 4.510 4.640 0.000 0.000 0.198 239 D C 1.648 177.902 176.300 -0.077 0.000 0.990 239 D CA 1.744 55.698 54.000 -0.076 0.000 0.839 239 D CB -0.321 40.435 40.800 -0.075 0.000 0.948 239 D HN 0.343 nan 8.370 nan 0.000 0.460 240 T N 0.427 114.944 114.554 -0.061 0.000 2.777 240 T HA -0.048 4.302 4.350 0.000 0.000 0.266 240 T C 2.179 176.871 174.700 -0.014 0.000 1.040 240 T CA 0.537 62.625 62.100 -0.021 0.000 1.141 240 T CB -0.241 68.640 68.868 0.022 0.000 0.868 240 T HN 0.131 nan 8.240 nan 0.000 0.444 241 L N 0.979 122.185 121.223 -0.028 0.000 2.083 241 L HA -0.100 4.240 4.340 0.000 0.000 0.209 241 L C 2.227 179.031 176.870 -0.109 0.000 1.083 241 L CA 1.098 55.910 54.840 -0.046 0.000 0.752 241 L CB -0.593 41.436 42.059 -0.050 0.000 0.899 241 L HN 0.137 nan 8.230 nan 0.000 0.433 242 D N 0.071 120.404 120.400 -0.113 0.000 2.350 242 D HA -0.132 4.508 4.640 0.000 0.000 0.216 242 D C 2.011 178.208 176.300 -0.172 0.000 0.968 242 D CA 0.798 54.717 54.000 -0.135 0.000 0.894 242 D CB -0.046 40.690 40.800 -0.106 0.000 0.909 242 D HN 0.277 nan 8.370 nan 0.000 0.520 243 K N -0.254 120.015 120.400 -0.217 0.000 2.211 243 K HA 0.134 4.454 4.320 0.000 0.000 0.203 243 K C 0.934 177.341 176.600 -0.322 0.000 1.050 243 K CA 0.798 56.864 56.287 -0.367 0.000 0.945 243 K CB 0.270 32.344 32.500 -0.710 0.000 0.732 243 K HN 0.145 nan 8.250 nan 0.000 0.451 244 G N -0.107 108.542 108.800 -0.251 0.000 2.282 244 G HA2 0.191 4.151 3.960 0.000 0.000 0.274 244 G HA3 0.191 4.151 3.960 0.000 0.000 0.274 244 G C -1.893 172.606 174.900 -0.669 0.000 1.718 244 G CA -0.914 43.893 45.100 -0.489 0.000 0.927 244 G HN 0.111 nan 8.290 nan 0.000 0.733 245 C N 2.635 121.270 119.300 -1.107 0.000 2.985 245 C HA 0.843 5.303 4.460 0.000 0.000 0.332 245 C C -0.456 174.032 174.990 -0.838 0.000 1.164 245 C CA -0.650 57.967 59.018 -0.670 0.000 1.347 245 C CB 1.019 28.593 27.740 -0.276 0.000 1.764 245 C HN 0.887 nan 8.230 nan 0.000 0.489 246 W N 3.385 124.681 121.300 -0.007 0.000 2.499 246 W HA 0.257 4.917 4.660 -0.000 0.000 0.362 246 W C 0.150 176.665 176.519 -0.008 0.000 0.945 246 W CA -0.089 57.250 57.345 -0.011 0.000 1.721 246 W CB 0.532 29.977 29.460 -0.025 0.000 1.156 246 W HN 0.602 nan 8.180 nan 0.000 0.547 247 T N 0.841 115.472 114.554 0.128 0.000 2.893 247 T HA 0.339 4.689 4.350 0.000 0.000 0.293 247 T C -2.582 172.146 174.700 0.048 0.000 1.027 247 T CA -1.324 60.831 62.100 0.093 0.000 0.988 247 T CB 2.618 71.535 68.868 0.083 0.000 1.043 247 T HN -0.463 nan 8.240 nan 0.000 0.461 248 P HA 0.184 nan 4.420 nan 0.000 0.264 248 P C -1.001 176.326 177.300 0.045 0.000 1.183 248 P CA -0.199 62.931 63.100 0.050 0.000 0.763 248 P CB 0.377 32.122 31.700 0.074 0.000 0.807 249 V N 3.534 123.476 119.914 0.048 0.000 2.581 249 V HA 0.329 4.449 4.120 0.000 0.000 0.303 249 V C 0.231 176.391 176.094 0.110 0.000 1.041 249 V CA -0.406 61.932 62.300 0.063 0.000 0.907 249 V CB 1.734 33.578 31.823 0.036 0.000 0.994 249 V HN 0.485 nan 8.190 nan 0.000 0.442 250 E N 3.249 123.547 120.200 0.164 0.000 2.199 250 E HA 0.437 4.787 4.350 0.000 0.000 0.265 250 E C -1.125 175.656 176.600 0.301 0.000 0.882 250 E CA -0.937 55.628 56.400 0.275 0.000 0.759 250 E CB 2.030 31.984 29.700 0.424 0.000 1.148 250 E HN 0.434 nan 8.360 nan 0.000 0.412 251 K N 3.016 123.586 120.400 0.282 0.000 2.156 251 K HA 0.370 4.690 4.320 0.000 0.000 0.271 251 K C -0.332 176.484 176.600 0.360 0.000 0.995 251 K CA -0.445 55.954 56.287 0.187 0.000 0.890 251 K CB 0.725 33.268 32.500 0.072 0.000 1.073 251 K HN 0.409 nan 8.250 nan 0.000 0.454 252 F N -2.214 117.841 119.950 0.176 0.000 2.492 252 F HA 0.623 5.150 4.527 0.000 0.000 0.327 252 F C 0.969 176.846 175.800 0.128 0.000 1.079 252 F CA -0.784 57.328 58.000 0.186 0.000 0.967 252 F CB 1.611 40.657 39.000 0.076 0.000 1.169 252 F HN 0.678 nan 8.300 nan 0.000 0.472 253 G N 0.817 109.780 108.800 0.272 0.000 2.175 253 G HA2 -0.163 3.797 3.960 0.000 0.000 0.244 253 G HA3 -0.163 3.797 3.960 0.000 0.000 0.244 253 G C -0.077 174.875 174.900 0.085 0.000 0.982 253 G CA 0.014 45.201 45.100 0.145 0.000 0.641 253 G HN 1.185 nan 8.290 nan 0.000 0.527 254 T N -1.989 112.625 114.554 0.100 0.000 2.945 254 T HA 0.714 5.064 4.350 0.000 0.000 0.286 254 T C 0.928 175.694 174.700 0.110 0.000 1.025 254 T CA 0.173 62.328 62.100 0.091 0.000 1.039 254 T CB 2.318 71.234 68.868 0.079 0.000 1.068 254 T HN -0.001 nan 8.240 nan 0.000 0.497 255 E N 0.148 120.409 120.200 0.102 0.000 2.038 255 E HA -0.157 4.193 4.350 0.000 0.000 0.195 255 E C 1.893 178.487 176.600 -0.010 0.000 1.000 255 E CA 1.586 58.007 56.400 0.034 0.000 0.803 255 E CB -0.286 29.411 29.700 -0.006 0.000 0.750 255 E HN 0.704 nan 8.360 nan 0.000 0.448 256 H N -0.685 118.385 119.070 0.000 0.000 2.521 256 H HA 0.044 4.600 4.556 0.000 0.000 0.286 256 H C 1.286 176.600 175.328 -0.024 0.000 1.034 256 H CA 0.726 56.764 56.048 -0.016 0.000 1.278 256 H CB 0.113 29.867 29.762 -0.013 0.000 1.386 256 H HN 0.173 nan 8.280 nan 0.000 0.567 257 G N -0.237 108.629 108.800 0.109 0.000 3.271 257 G HA2 0.222 4.182 3.960 0.000 0.000 0.174 257 G HA3 0.222 4.182 3.960 0.000 0.000 0.174 257 G C -1.069 173.846 174.900 0.025 0.000 1.385 257 G CA -0.740 44.408 45.100 0.081 0.000 0.979 257 G HN 0.116 nan 8.290 nan 0.000 0.610 258 W N 0.273 121.642 121.300 0.115 0.000 2.315 258 W HA 0.656 5.316 4.660 -0.000 0.000 0.316 258 W C 0.264 176.858 176.519 0.126 0.000 1.211 258 W CA -0.037 57.379 57.345 0.118 0.000 1.201 258 W CB 1.317 30.869 29.460 0.154 0.000 1.184 258 W HN 0.367 nan 8.180 nan 0.000 0.544 259 Q N 2.091 122.078 119.800 0.311 0.000 2.421 259 Q HA 0.754 5.094 4.340 0.000 0.000 0.280 259 Q C -1.454 174.670 176.000 0.208 0.000 1.085 259 Q CA -0.872 55.059 55.803 0.213 0.000 0.807 259 Q CB 2.194 31.005 28.738 0.121 0.000 1.405 259 Q HN 0.504 nan 8.270 nan 0.000 0.419 260 A N 1.990 124.903 122.820 0.156 0.000 2.273 260 A HA 0.772 5.092 4.320 0.000 0.000 0.315 260 A C 0.315 177.960 177.584 0.102 0.000 1.256 260 A CA -0.021 52.107 52.037 0.151 0.000 0.851 260 A CB 0.533 19.498 19.000 -0.058 0.000 1.172 260 A HN 0.802 nan 8.150 nan 0.000 0.508 261 G N 0.798 109.696 108.800 0.164 0.000 2.647 261 G HA2 0.330 4.290 3.960 0.000 0.000 0.271 261 G HA3 0.330 4.290 3.960 0.000 0.000 0.271 261 G C 0.201 175.153 174.900 0.086 0.000 1.300 261 G CA -0.369 44.796 45.100 0.108 0.000 0.997 261 G HN 0.852 nan 8.290 nan 0.000 0.533 262 E N -0.680 119.561 120.200 0.068 0.000 2.398 262 E HA 0.384 4.734 4.350 0.000 0.000 0.263 262 E C 0.453 177.106 176.600 0.089 0.000 1.046 262 E CA -0.290 56.142 56.400 0.054 0.000 0.908 262 E CB 0.583 30.309 29.700 0.043 0.000 0.963 262 E HN 0.528 nan 8.360 nan 0.000 0.431 263 A N 3.836 126.701 122.820 0.074 0.000 2.340 263 A HA 0.258 4.578 4.320 0.000 0.000 0.268 263 A C -0.275 177.369 177.584 0.100 0.000 1.100 263 A CA -0.470 51.638 52.037 0.119 0.000 0.803 263 A CB 0.488 19.544 19.000 0.095 0.000 1.043 263 A HN 0.721 nan 8.150 nan 0.000 0.488 264 N N 0.278 119.046 118.700 0.114 0.000 2.413 264 N HA 0.455 5.195 4.740 0.000 0.000 0.266 264 N C 0.952 176.506 175.510 0.072 0.000 1.238 264 N CA 0.421 53.519 53.050 0.079 0.000 0.972 264 N CB 0.502 39.031 38.487 0.069 0.000 1.210 264 N HN 0.721 nan 8.380 nan 0.000 0.547 265 A N 0.293 123.146 122.820 0.054 0.000 2.207 265 A HA -0.085 4.235 4.320 0.000 0.000 0.205 265 A C 0.219 177.834 177.584 0.051 0.000 1.310 265 A CA 1.106 53.170 52.037 0.046 0.000 0.926 265 A CB -0.873 18.148 19.000 0.034 0.000 0.778 265 A HN 0.756 nan 8.150 nan 0.000 0.497 266 D N -5.278 115.163 120.400 0.069 0.000 2.319 266 D HA 0.152 4.792 4.640 0.000 0.000 0.406 266 D C 0.893 177.261 176.300 0.113 0.000 1.087 266 D CA 1.037 55.082 54.000 0.075 0.000 0.945 266 D CB -0.582 40.256 40.800 0.064 0.000 1.430 266 D HN 0.909 nan 8.370 nan 0.000 0.487 267 G N 0.902 109.792 108.800 0.149 0.000 2.255 267 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 267 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 267 G C 0.309 175.417 174.900 0.346 0.000 0.998 267 G CA 0.273 45.516 45.100 0.237 0.000 0.656 267 G HN 0.914 nan 8.290 nan 0.000 0.490 268 S N 0.402 116.240 115.700 0.230 0.000 2.576 268 S HA 0.769 5.239 4.470 0.000 0.000 0.276 268 S C -0.167 174.559 174.600 0.211 0.000 1.339 268 S CA 0.334 58.622 58.200 0.148 0.000 1.039 268 S CB 1.070 64.290 63.200 0.033 0.000 0.902 268 S HN 1.702 nan 8.310 nan 0.000 0.516 269 F N -1.512 118.402 119.950 -0.060 0.000 2.668 269 F HA 0.635 5.162 4.527 0.000 0.000 0.309 269 F C -1.178 174.574 175.800 -0.079 0.000 1.117 269 F CA -1.319 56.646 58.000 -0.059 0.000 0.951 269 F CB 0.744 39.709 39.000 -0.058 0.000 1.323 269 F HN 0.325 nan 8.300 nan 0.000 0.451 270 D N 1.940 122.395 120.400 0.093 0.000 2.304 270 D HA 0.370 5.010 4.640 0.000 0.000 0.250 270 D C -0.529 175.841 176.300 0.116 0.000 1.107 270 D CA -0.003 54.003 54.000 0.011 0.000 0.885 270 D CB 2.320 43.143 40.800 0.038 0.000 1.192 270 D HN 0.420 nan 8.370 nan 0.000 0.436 271 V N 3.839 123.760 119.914 0.012 0.000 2.407 271 V HA 0.304 4.424 4.120 0.000 0.000 0.278 271 V C 0.243 176.402 176.094 0.109 0.000 1.037 271 V CA -0.476 61.899 62.300 0.125 0.000 0.900 271 V CB 1.019 32.892 31.823 0.083 0.000 0.983 271 V HN 0.300 nan 8.190 nan 0.000 0.459 272 L N 5.707 127.014 121.223 0.140 0.000 2.346 272 L HA 0.630 4.970 4.340 0.000 0.000 0.274 272 L C -0.837 176.025 176.870 -0.013 0.000 1.007 272 L CA -0.570 54.299 54.840 0.048 0.000 0.818 272 L CB 1.945 44.028 42.059 0.041 0.000 1.284 272 L HN 0.425 nan 8.230 nan 0.000 0.424 273 L N 2.416 123.547 121.223 -0.154 0.000 2.372 273 L HA 0.464 4.804 4.340 0.000 0.000 0.273 273 L C -0.150 176.572 176.870 -0.247 0.000 0.989 273 L CA 0.375 55.000 54.840 -0.359 0.000 0.841 273 L CB 0.907 42.642 42.059 -0.539 0.000 1.225 273 L HN 0.675 nan 8.230 nan 0.000 0.414 274 D N 3.506 123.775 120.400 -0.217 0.000 2.758 274 D HA -0.201 4.439 4.640 0.000 0.000 0.191 274 D C 0.936 177.144 176.300 -0.153 0.000 1.036 274 D CA 2.206 56.107 54.000 -0.164 0.000 1.030 274 D CB -0.885 39.823 40.800 -0.154 0.000 1.109 274 D HN 1.177 nan 8.370 nan 0.000 0.430 275 G N -0.763 107.963 108.800 -0.123 0.000 2.200 275 G HA2 -0.186 3.774 3.960 0.000 0.000 0.145 275 G HA3 -0.186 3.774 3.960 0.000 0.000 0.145 275 G C -0.021 174.834 174.900 -0.075 0.000 1.021 275 G CA 0.032 45.074 45.100 -0.097 0.000 0.720 275 G HN 0.373 nan 8.290 nan 0.000 0.494 276 K N 1.234 121.584 120.400 -0.083 0.000 2.270 276 K HA 0.562 4.882 4.320 0.000 0.000 0.255 276 K C -0.155 176.410 176.600 -0.060 0.000 0.936 276 K CA -0.464 55.781 56.287 -0.070 0.000 0.809 276 K CB 1.103 33.554 32.500 -0.081 0.000 1.131 276 K HN 0.029 nan 8.250 nan 0.000 0.427 277 T N 2.543 117.072 114.554 -0.040 0.000 2.817 277 T HA 0.082 4.432 4.350 0.000 0.000 0.295 277 T C 0.833 175.511 174.700 -0.037 0.000 0.958 277 T CA -0.038 62.044 62.100 -0.030 0.000 1.157 277 T CB 1.150 70.003 68.868 -0.025 0.000 0.898 277 T HN 0.703 nan 8.240 nan 0.000 0.536 278 A N 3.068 125.870 122.820 -0.028 0.000 2.108 278 A HA 0.706 5.026 4.320 0.000 0.000 0.206 278 A C 1.159 178.732 177.584 -0.018 0.000 1.212 278 A CA 0.569 52.592 52.037 -0.022 0.000 0.843 278 A CB 0.307 19.304 19.000 -0.006 0.000 0.902 278 A HN 0.974 nan 8.150 nan 0.000 0.477 279 G N -1.178 107.602 108.800 -0.034 0.000 2.488 279 G HA2 0.520 4.480 3.960 0.000 0.000 0.301 279 G HA3 0.520 4.480 3.960 0.000 0.000 0.301 279 G C -1.517 173.301 174.900 -0.138 0.000 1.339 279 G CA -0.584 44.470 45.100 -0.077 0.000 0.803 279 G HN 0.392 nan 8.290 nan 0.000 0.482 280 R N -0.318 120.061 120.500 -0.203 0.000 2.533 280 R HA 0.598 4.938 4.340 0.000 0.000 0.288 280 R C -1.549 174.502 176.300 -0.414 0.000 1.039 280 R CA -0.487 55.437 56.100 -0.294 0.000 0.909 280 R CB 2.191 32.383 30.300 -0.180 0.000 1.195 280 R HN 0.446 nan 8.270 nan 0.000 0.438 281 V N 4.751 124.223 119.914 -0.736 0.000 2.439 281 V HA 0.340 4.460 4.120 0.000 0.000 0.282 281 V C -0.179 175.611 176.094 -0.506 0.000 1.039 281 V CA -0.490 61.333 62.300 -0.795 0.000 0.913 281 V CB 1.604 32.583 31.823 -1.407 0.000 0.983 281 V HN 0.665 nan 8.190 nan 0.000 0.460 282 K N 4.738 124.991 120.400 -0.245 0.000 2.347 282 K HA 0.351 4.671 4.320 0.000 0.000 0.262 282 K C -1.338 175.364 176.600 0.171 0.000 1.052 282 K CA -0.406 55.860 56.287 -0.035 0.000 0.946 282 K CB 1.170 33.661 32.500 -0.016 0.000 1.220 282 K HN 0.517 nan 8.250 nan 0.000 0.450 283 W N 1.409 122.722 121.300 0.022 0.000 2.882 283 W HA 0.164 4.824 4.660 -0.000 0.000 0.345 283 W C 0.190 176.744 176.519 0.058 0.000 1.125 283 W CA -1.192 56.191 57.345 0.064 0.000 1.167 283 W CB 1.509 31.053 29.460 0.140 0.000 1.431 283 W HN 0.559 nan 8.180 nan 0.000 0.543 284 D N 0.249 120.732 120.400 0.138 0.000 2.431 284 D HA 0.184 4.824 4.640 0.000 0.000 0.213 284 D C 0.204 176.427 176.300 -0.128 0.000 1.130 284 D CA 0.127 54.132 54.000 0.007 0.000 0.834 284 D CB -0.024 40.761 40.800 -0.025 0.000 0.985 284 D HN -0.101 nan 8.370 nan 0.000 0.504 288 R N -0.650 119.803 120.500 -0.079 0.000 2.093 288 R HA -0.054 4.286 4.340 0.000 0.000 0.224 288 R C 2.413 178.674 176.300 -0.065 0.000 1.101 288 R CA 1.597 57.652 56.100 -0.075 0.000 0.979 288 R CB -0.415 29.880 30.300 -0.008 0.000 0.877 288 R HN 0.842 nan 8.270 nan 0.000 0.441 289 H N -0.222 118.869 119.070 0.034 0.000 2.394 289 H HA -0.116 4.440 4.556 0.000 0.000 0.297 289 H C 1.029 176.409 175.328 0.087 0.000 1.113 289 H CA 1.385 57.469 56.048 0.060 0.000 1.277 289 H CB -0.352 29.437 29.762 0.044 0.000 1.370 289 H HN 0.181 nan 8.280 nan 0.000 0.506 290 N N 1.110 119.554 118.700 -0.425 0.000 2.216 290 N HA -0.028 4.712 4.740 0.000 0.000 0.183 290 N C 0.998 176.655 175.510 0.246 0.000 1.017 290 N CA 0.326 53.341 53.050 -0.058 0.000 0.861 290 N CB 0.088 38.433 38.487 -0.237 0.000 0.986 290 N HN 0.432 nan 8.380 nan 0.000 0.428 294 A N 1.771 124.592 122.820 0.003 0.000 1.933 294 A HA 0.065 4.385 4.320 0.000 0.000 0.218 294 A C 2.123 179.598 177.584 -0.181 0.000 1.175 294 A CA 1.049 53.060 52.037 -0.043 0.000 0.628 294 A CB -0.620 18.381 19.000 0.000 0.000 0.814 294 A HN 0.212 nan 8.150 nan 0.000 0.444 295 L N -1.026 120.075 121.223 -0.203 0.000 2.093 295 L HA -0.168 4.172 4.340 0.000 0.000 0.208 295 L C 3.097 179.552 176.870 -0.691 0.000 1.085 295 L CA 1.018 55.675 54.840 -0.304 0.000 0.755 295 L CB -0.590 41.426 42.059 -0.071 0.000 0.904 295 L HN 0.456 nan 8.230 nan 0.000 0.435 296 A N -0.405 121.862 122.820 -0.922 0.000 1.898 296 A HA -0.134 4.186 4.320 0.000 0.000 0.216 296 A C 2.345 179.587 177.584 -0.571 0.000 1.181 296 A CA 1.513 52.928 52.037 -1.036 0.000 0.620 296 A CB -0.739 17.646 19.000 -1.025 0.000 0.819 296 A HN 0.171 nan 8.150 nan 0.000 0.442 297 V N 0.113 119.778 119.914 -0.416 0.000 2.343 297 V HA -0.253 3.867 4.120 0.000 0.000 0.247 297 V C 2.424 178.327 176.094 -0.318 0.000 1.051 297 V CA 2.084 64.210 62.300 -0.289 0.000 1.036 297 V CB -0.560 31.133 31.823 -0.217 0.000 0.654 297 V HN 0.579 nan 8.190 nan 0.000 0.451 298 I N 0.164 120.498 120.570 -0.393 0.000 2.226 298 I HA -0.218 3.952 4.170 0.000 0.000 0.245 298 I C 2.625 178.415 176.117 -0.545 0.000 1.100 298 I CA 1.391 62.452 61.300 -0.397 0.000 1.374 298 I CB -0.574 37.212 38.000 -0.355 0.000 1.057 298 I HN 0.281 nan 8.210 nan 0.000 0.413 299 A N 0.765 123.046 122.820 -0.900 0.000 1.883 299 A HA -0.204 4.116 4.320 0.000 0.000 0.217 299 A C 2.539 179.959 177.584 -0.273 0.000 1.186 299 A CA 2.040 53.588 52.037 -0.816 0.000 0.624 299 A CB -0.915 17.493 19.000 -0.986 0.000 0.822 299 A HN 0.430 nan 8.150 nan 0.000 0.444 300 A N -0.273 122.403 122.820 -0.240 0.000 1.898 300 A HA 0.193 4.513 4.320 0.000 0.000 0.216 300 A C 2.526 180.086 177.584 -0.040 0.000 1.181 300 A CA 2.076 54.069 52.037 -0.073 0.000 0.620 300 A CB -1.062 17.894 19.000 -0.072 0.000 0.819 300 A HN 1.075 nan 8.150 nan 0.000 0.442 301 A N -0.351 122.392 122.820 -0.129 0.000 1.883 301 A HA -0.199 4.121 4.320 0.000 0.000 0.217 301 A C 2.249 179.772 177.584 -0.102 0.000 1.186 301 A CA 1.797 53.743 52.037 -0.150 0.000 0.624 301 A CB -0.544 18.354 19.000 -0.171 0.000 0.822 301 A HN 0.529 nan 8.150 nan 0.000 0.444 302 R N -1.314 119.162 120.500 -0.039 0.000 2.105 302 R HA -0.213 4.127 4.340 0.000 0.000 0.239 302 R C 2.189 178.551 176.300 0.102 0.000 1.135 302 R CA 1.646 57.778 56.100 0.053 0.000 0.967 302 R CB -0.501 29.902 30.300 0.172 0.000 0.861 302 R HN 0.825 nan 8.270 nan 0.000 0.442 303 H N -0.160 118.934 119.070 0.041 0.000 2.422 303 H HA -0.098 4.458 4.556 0.000 0.000 0.298 303 H C 1.644 177.027 175.328 0.091 0.000 1.098 303 H CA 1.728 57.851 56.048 0.126 0.000 1.315 303 H CB 0.348 30.226 29.762 0.193 0.000 1.382 303 H HN 0.258 nan 8.280 nan 0.000 0.523 304 V N -3.242 116.576 119.914 -0.160 0.000 3.608 304 V HA 0.370 4.490 4.120 0.000 0.000 0.269 304 V C 1.443 177.337 176.094 -0.333 0.000 1.245 304 V CA 0.972 62.976 62.300 -0.494 0.000 1.138 304 V CB 0.484 31.687 31.823 -1.032 0.000 0.841 304 V HN 0.557 nan 8.190 nan 0.000 0.451 305 G N -0.226 108.467 108.800 -0.178 0.000 2.205 305 G HA2 -0.164 3.796 3.960 0.000 0.000 0.180 305 G HA3 -0.164 3.796 3.960 0.000 0.000 0.180 305 G C -0.038 174.805 174.900 -0.094 0.000 1.004 305 G CA -0.154 44.887 45.100 -0.099 0.000 0.670 305 G HN 0.698 nan 8.290 nan 0.000 0.496 306 V N 2.167 122.002 119.914 -0.131 0.000 2.521 306 V HA 0.301 4.421 4.120 0.000 0.000 0.286 306 V C 0.512 176.577 176.094 -0.048 0.000 1.034 306 V CA -0.365 61.872 62.300 -0.105 0.000 1.045 306 V CB 0.954 32.689 31.823 -0.146 0.000 0.974 306 V HN 0.275 nan 8.190 nan 0.000 0.480 307 D N 3.447 123.829 120.400 -0.030 0.000 2.414 307 D HA 0.170 4.810 4.640 0.000 0.000 0.242 307 D C 1.222 177.521 176.300 -0.003 0.000 1.129 307 D CA -0.022 53.976 54.000 -0.003 0.000 0.885 307 D CB 0.955 41.753 40.800 -0.004 0.000 1.198 307 D HN 0.371 nan 8.370 nan 0.000 0.437 308 I N 0.995 121.585 120.570 0.033 0.000 2.118 308 I HA -0.361 3.809 4.170 0.000 0.000 0.241 308 I C 2.506 178.611 176.117 -0.019 0.000 1.070 308 I CA 1.400 62.724 61.300 0.040 0.000 1.327 308 I CB -0.218 37.848 38.000 0.110 0.000 1.034 308 I HN 0.512 nan 8.210 nan 0.000 0.405 309 Q N 0.376 120.166 119.800 -0.018 0.000 2.029 309 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 309 Q C 2.176 178.149 176.000 -0.045 0.000 0.999 309 Q CA 3.015 58.796 55.803 -0.036 0.000 0.857 309 Q CB -0.194 28.532 28.738 -0.020 0.000 0.926 309 Q HN 0.499 nan 8.270 nan 0.000 0.415 310 T N 0.518 115.058 114.554 -0.023 0.000 2.788 310 T HA -0.119 4.231 4.350 0.000 0.000 0.268 310 T C 1.720 176.379 174.700 -0.069 0.000 1.044 310 T CA 1.232 63.335 62.100 0.005 0.000 1.139 310 T CB -0.334 68.549 68.868 0.026 0.000 0.867 310 T HN 0.486 nan 8.240 nan 0.000 0.454 311 A N 0.547 123.306 122.820 -0.102 0.000 1.898 311 A HA -0.079 4.241 4.320 0.000 0.000 0.216 311 A C 2.702 180.163 177.584 -0.205 0.000 1.181 311 A CA 1.256 53.196 52.037 -0.161 0.000 0.620 311 A CB -1.277 17.636 19.000 -0.144 0.000 0.819 311 A HN 0.612 nan 8.150 nan 0.000 0.442 312 C N -0.874 118.312 119.300 -0.190 0.000 2.413 312 C HA -0.130 4.330 4.460 0.000 0.000 0.277 312 C C 2.638 177.483 174.990 -0.241 0.000 1.228 312 C CA 1.319 60.188 59.018 -0.248 0.000 1.731 312 C CB -1.254 26.349 27.740 -0.229 0.000 2.042 312 C HN 0.748 nan 8.230 nan 0.000 0.468 313 E N 0.513 120.593 120.200 -0.201 0.000 2.070 313 E HA -0.253 4.097 4.350 0.000 0.000 0.197 313 E C 2.247 178.603 176.600 -0.406 0.000 1.004 313 E CA 1.558 57.833 56.400 -0.208 0.000 0.805 313 E CB -0.207 29.434 29.700 -0.098 0.000 0.744 313 E HN 0.627 nan 8.360 nan 0.000 0.451 314 A N 0.720 123.147 122.820 -0.655 0.000 1.933 314 A HA -0.159 4.161 4.320 0.000 0.000 0.218 314 A C 2.177 179.682 177.584 -0.131 0.000 1.175 314 A CA 1.049 52.499 52.037 -0.978 0.000 0.628 314 A CB -0.612 17.855 19.000 -0.889 0.000 0.814 314 A HN 0.272 nan 8.150 nan 0.000 0.444 315 L N -0.654 120.543 121.223 -0.042 0.000 2.083 315 L HA -0.151 4.189 4.340 0.000 0.000 0.209 315 L C 2.791 179.901 176.870 0.399 0.000 1.083 315 L CA 0.965 55.944 54.840 0.231 0.000 0.752 315 L CB -0.843 41.227 42.059 0.018 0.000 0.899 315 L HN 0.510 nan 8.230 nan 0.000 0.433 316 G N -0.249 108.648 108.800 0.163 0.000 2.475 316 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 316 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 316 G C 1.455 176.488 174.900 0.223 0.000 1.125 316 G CA 0.851 46.077 45.100 0.210 0.000 0.755 316 G HN 0.502 nan 8.290 nan 0.000 0.565 317 A N -0.660 122.303 122.820 0.238 0.000 2.308 317 A HA 0.532 4.852 4.320 0.000 0.000 0.217 317 A C 0.413 178.031 177.584 0.056 0.000 1.216 317 A CA -0.661 51.512 52.037 0.226 0.000 0.864 317 A CB -0.172 19.080 19.000 0.419 0.000 0.902 317 A HN 0.250 nan 8.150 nan 0.000 0.499 318 F N 1.961 121.900 119.950 -0.020 0.000 2.467 318 F HA 0.436 4.963 4.527 0.000 0.000 0.362 318 F C 0.264 175.893 175.800 -0.285 0.000 1.090 318 F CA -0.418 57.413 58.000 -0.283 0.000 1.202 318 F CB 0.594 39.625 39.000 0.051 0.000 1.113 318 F HN 0.022 nan 8.300 nan 0.000 0.541 319 K N 4.562 124.243 120.400 -1.199 0.000 2.166 319 K HA 0.341 4.661 4.320 0.000 0.000 0.245 319 K C -0.204 175.672 176.600 -1.206 0.000 0.967 319 K CA -1.229 54.504 56.287 -0.923 0.000 0.863 319 K CB 0.733 32.859 32.500 -0.623 0.000 1.107 319 K HN 0.527 nan 8.250 nan 0.000 0.436 320 N N 0.297 118.601 118.700 -0.661 0.000 2.260 320 N HA 0.083 4.823 4.740 0.000 0.000 0.230 320 N C -0.113 175.219 175.510 -0.296 0.000 1.323 320 N CA 0.020 52.815 53.050 -0.425 0.000 0.897 320 N CB 0.058 38.410 38.487 -0.224 0.000 1.146 320 N HN 0.525 nan 8.380 nan 0.000 0.460 321 V N -0.707 119.143 119.914 -0.107 0.000 2.837 321 V HA 0.427 4.547 4.120 0.000 0.000 0.310 321 V C 0.350 176.431 176.094 -0.023 0.000 1.059 321 V CA -0.486 61.796 62.300 -0.030 0.000 1.004 321 V CB 0.618 32.477 31.823 0.060 0.000 1.045 321 V HN 0.396 nan 8.190 nan 0.000 0.465 322 K N 2.714 123.114 120.400 -0.000 0.000 2.207 322 K HA 0.802 5.122 4.320 0.000 0.000 0.255 322 K C -0.467 176.150 176.600 0.028 0.000 0.941 322 K CA -0.532 55.758 56.287 0.005 0.000 0.825 322 K CB 1.594 34.095 32.500 0.002 0.000 1.119 322 K HN 0.913 nan 8.250 nan 0.000 0.430 323 R N 0.000 120.513 120.500 0.022 0.000 2.786 323 R HA 0.000 4.340 4.340 0.000 0.000 0.208 323 R CA 0.000 56.118 56.100 0.030 0.000 0.921 323 R CB 0.000 30.324 30.300 0.041 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535