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 1qmq_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANLAPLPPHV PEHLVFDFDM YNPSNLSAGV QEAWAVLQES NVPDLVWTRC DATA SEQUENCE NGGHWIATRG QLIREAYEDY RHFSSECPFI PREAGEAYDF IPTSMDPPEQ DATA SEQUENCE RQFRALANQV VGMPVVDKLE NRIQELACSL IESLRPQGQC NFTEDYAEPF DATA SEQUENCE PIRIFMLLAG LPEEDIPHLK YLTDQMTRPD GSMTFAEAKE ALYDYLIPII DATA SEQUENCE EQRRQKPGTD AISIVANGQV NGRPITSDEA KRMCGLLLVG GLDTVVNFLS DATA SEQUENCE FSMEFLAKSP EHRQELIERP ERIPAACEEL LRRFSLVADG RILTSDYEFH DATA SEQUENCE GVQLKKGDQI LLPQMLSGLD ERENAAPMHV DFSRQKVSHT TFGHGSHLCL DATA SEQUENCE GQHLARREII VTLKEWLTRI PDFSIAPGAQ IQHKSGIVSG VQALPLVWDP DATA SEQUENCE ATTKAV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.556 177.584 -0.047 0.000 1.274 9 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 9 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 10 N N -0.364 118.315 118.700 -0.035 0.000 2.814 10 N HA -0.113 4.639 4.740 0.019 0.000 0.247 10 N C -0.649 174.843 175.510 -0.030 0.000 1.089 10 N CA 1.251 54.283 53.050 -0.029 0.000 0.682 10 N CB -1.884 36.585 38.487 -0.030 0.000 0.970 10 N HN 0.629 nan 8.380 nan 0.000 0.554 11 L N -0.077 121.130 121.223 -0.027 0.000 2.295 11 L HA 0.711 5.062 4.340 0.019 0.000 0.285 11 L C 1.005 177.876 176.870 0.001 0.000 1.035 11 L CA -0.833 53.993 54.840 -0.023 0.000 0.806 11 L CB 1.473 43.515 42.059 -0.029 0.000 1.214 11 L HN 0.237 nan 8.230 nan 0.000 0.426 12 A N 5.486 128.318 122.820 0.019 0.000 2.354 12 A HA 0.591 4.923 4.320 0.019 0.000 0.269 12 A C -2.189 175.433 177.584 0.063 0.000 1.109 12 A CA -1.298 50.767 52.037 0.046 0.000 0.800 12 A CB -0.172 18.871 19.000 0.072 0.000 1.045 12 A HN 0.497 nan 8.150 nan 0.000 0.489 13 P HA 0.063 nan 4.420 nan 0.000 0.264 13 P C -0.362 176.953 177.300 0.026 0.000 1.193 13 P CA -0.197 62.919 63.100 0.027 0.000 0.763 13 P CB 0.418 32.126 31.700 0.014 0.000 0.810 14 L N 7.079 128.292 121.223 -0.018 0.000 2.584 14 L HA 0.141 4.492 4.340 0.019 0.000 0.272 14 L C -2.067 174.674 176.870 -0.215 0.000 1.195 14 L CA -1.128 53.632 54.840 -0.134 0.000 0.920 14 L CB -0.920 41.040 42.059 -0.165 0.000 1.173 14 L HN 0.299 nan 8.230 nan 0.000 0.489 15 P HA 0.141 nan 4.420 nan 0.000 0.268 15 P C -2.104 175.028 177.300 -0.280 0.000 1.205 15 P CA -0.917 62.026 63.100 -0.262 0.000 0.771 15 P CB 0.250 31.754 31.700 -0.326 0.000 0.858 16 P HA -0.226 nan 4.420 nan 0.000 0.217 16 P C 1.228 178.493 177.300 -0.058 0.000 1.148 16 P CA 1.474 64.538 63.100 -0.060 0.000 0.828 16 P CB -0.405 31.299 31.700 0.006 0.000 0.783 17 H N -1.852 117.143 119.070 -0.123 0.000 2.547 17 H HA 0.073 4.640 4.556 0.019 0.000 0.272 17 H C 0.069 175.343 175.328 -0.091 0.000 0.989 17 H CA 0.387 56.390 56.048 -0.075 0.000 1.214 17 H CB -0.857 28.891 29.762 -0.023 0.000 1.389 17 H HN -0.058 nan 8.280 nan 0.000 0.577 18 V N 4.168 123.656 119.914 -0.709 0.000 2.406 18 V HA 0.213 4.345 4.120 0.019 0.000 0.272 18 V C -2.073 173.805 176.094 -0.359 0.000 1.043 18 V CA -1.650 60.255 62.300 -0.658 0.000 0.915 18 V CB 1.245 32.285 31.823 -1.305 0.000 0.988 18 V HN 0.198 nan 8.190 nan 0.000 0.466 19 P HA 0.194 nan 4.420 nan 0.000 0.271 19 P C 0.800 177.981 177.300 -0.199 0.000 1.216 19 P CA -0.190 62.815 63.100 -0.158 0.000 0.771 19 P CB 0.761 32.339 31.700 -0.203 0.000 0.864 20 E N 1.601 121.751 120.200 -0.084 0.000 2.118 20 E HA -0.256 4.106 4.350 0.019 0.000 0.195 20 E C 1.608 178.209 176.600 0.001 0.000 0.992 20 E CA 1.069 57.444 56.400 -0.042 0.000 0.804 20 E CB -0.309 29.395 29.700 0.008 0.000 0.741 20 E HN 0.697 nan 8.360 nan 0.000 0.458 21 H N 0.178 119.265 119.070 0.028 0.000 2.543 21 H HA -0.038 4.530 4.556 0.020 0.000 0.286 21 H C 1.588 176.962 175.328 0.078 0.000 1.037 21 H CA 0.649 56.725 56.048 0.047 0.000 1.250 21 H CB -0.122 29.660 29.762 0.035 0.000 1.373 21 H HN 0.194 nan 8.280 nan 0.000 0.580 22 L N 1.337 122.406 121.223 -0.256 0.000 2.640 22 L HA 0.181 4.533 4.340 0.019 0.000 0.230 22 L C 0.253 177.184 176.870 0.100 0.000 1.123 22 L CA -0.270 54.533 54.840 -0.061 0.000 0.900 22 L CB 0.749 42.782 42.059 -0.044 0.000 1.146 22 L HN -0.014 nan 8.230 nan 0.000 0.484 23 V N 0.928 120.893 119.914 0.085 0.000 2.508 23 V HA 0.038 4.170 4.120 0.019 0.000 0.281 23 V C -0.573 175.654 176.094 0.221 0.000 1.041 23 V CA 0.261 62.648 62.300 0.144 0.000 1.016 23 V CB 0.833 32.706 31.823 0.083 0.000 0.984 23 V HN 0.084 nan 8.190 nan 0.000 0.478 24 F N 3.975 123.941 119.950 0.026 0.000 2.941 24 F HA 0.395 4.933 4.527 0.019 0.000 0.359 24 F C 0.042 175.835 175.800 -0.011 0.000 1.231 24 F CA -0.974 57.033 58.000 0.012 0.000 1.089 24 F CB 1.355 40.362 39.000 0.013 0.000 1.407 24 F HN 0.530 nan 8.300 nan 0.000 0.538 25 D N 6.328 126.505 120.400 -0.372 0.000 2.662 25 D HA -0.018 4.634 4.640 0.019 0.000 0.228 25 D C -0.259 175.825 176.300 -0.359 0.000 1.093 25 D CA 0.499 54.312 54.000 -0.313 0.000 1.075 25 D CB -0.316 40.340 40.800 -0.239 0.000 1.122 25 D HN 0.261 nan 8.370 nan 0.000 0.475 26 F N 1.725 121.427 119.950 -0.413 0.000 2.410 26 F HA 0.148 4.687 4.527 0.019 0.000 0.348 26 F C 0.358 175.993 175.800 -0.276 0.000 1.106 26 F CA -0.791 57.012 58.000 -0.329 0.000 1.163 26 F CB 0.962 39.870 39.000 -0.154 0.000 1.129 26 F HN -0.133 nan 8.300 nan 0.000 0.516 27 D N 7.169 127.047 120.400 -0.871 0.000 2.427 27 D HA 0.114 4.765 4.640 0.019 0.000 0.226 27 D C 0.898 176.665 176.300 -0.890 0.000 1.076 27 D CA -0.460 53.184 54.000 -0.595 0.000 0.849 27 D CB 0.989 41.566 40.800 -0.372 0.000 1.052 27 D HN 0.743 nan 8.370 nan 0.000 0.515 28 M N 1.970 121.228 119.600 -0.571 0.000 2.539 28 M HA -0.091 4.401 4.480 0.019 0.000 0.261 28 M C 0.069 176.150 176.300 -0.364 0.000 1.069 28 M CA 1.239 56.239 55.300 -0.499 0.000 1.081 28 M CB -0.158 32.324 32.600 -0.197 0.000 1.412 28 M HN 0.192 nan 8.290 nan 0.000 0.482 29 Y N 0.412 120.658 120.300 -0.090 0.000 2.449 29 Y HA 0.323 4.886 4.550 0.021 0.000 0.254 29 Y C 0.635 176.501 175.900 -0.056 0.000 1.140 29 Y CA -0.183 57.906 58.100 -0.018 0.000 1.272 29 Y CB 0.451 38.900 38.460 -0.018 0.000 1.114 29 Y HN 0.468 nan 8.280 nan 0.000 0.525 30 N N 0.887 119.556 118.700 -0.050 0.000 2.725 30 N HA 0.083 4.834 4.740 0.019 0.000 0.225 30 N C -3.332 172.038 175.510 -0.234 0.000 1.465 30 N CA -0.838 52.163 53.050 -0.081 0.000 0.830 30 N CB 1.001 39.463 38.487 -0.041 0.000 1.460 30 N HN -0.130 nan 8.380 nan 0.000 0.538 31 P HA 0.133 nan 4.420 nan 0.000 0.272 31 P C -0.060 177.121 177.300 -0.198 0.000 1.223 31 P CA 0.039 62.846 63.100 -0.488 0.000 0.784 31 P CB 1.097 32.448 31.700 -0.582 0.000 0.923 32 S N 1.275 116.878 115.700 -0.162 0.000 2.579 32 S HA 0.026 4.508 4.470 0.019 0.000 0.275 32 S C 0.592 175.197 174.600 0.007 0.000 1.345 32 S CA -0.025 58.138 58.200 -0.061 0.000 1.031 32 S CB -0.832 62.340 63.200 -0.046 0.000 0.892 32 S HN 0.566 nan 8.310 nan 0.000 0.529 33 N N -0.387 118.325 118.700 0.020 0.000 2.735 33 N HA -0.176 4.575 4.740 0.019 0.000 0.248 33 N C 0.279 175.833 175.510 0.072 0.000 1.083 33 N CA 0.280 53.358 53.050 0.046 0.000 0.703 33 N CB -1.051 37.472 38.487 0.060 0.000 1.005 33 N HN 0.464 nan 8.380 nan 0.000 0.550 34 L N 0.555 121.820 121.223 0.069 0.000 2.265 34 L HA -0.063 4.288 4.340 0.019 0.000 0.215 34 L C 2.160 179.085 176.870 0.093 0.000 1.117 34 L CA 2.212 57.121 54.840 0.114 0.000 0.782 34 L CB -0.501 41.622 42.059 0.107 0.000 0.914 34 L HN 0.455 nan 8.230 nan 0.000 0.441 35 S N -0.981 114.749 115.700 0.051 0.000 2.469 35 S HA -0.059 4.423 4.470 0.019 0.000 0.238 35 S C 1.886 176.491 174.600 0.009 0.000 0.998 35 S CA 0.683 58.894 58.200 0.018 0.000 0.957 35 S CB -0.740 62.469 63.200 0.015 0.000 0.764 35 S HN 0.481 nan 8.310 nan 0.000 0.514 36 A N 1.023 123.869 122.820 0.044 0.000 2.251 36 A HA 0.594 4.925 4.320 0.019 0.000 0.209 36 A C 1.149 178.779 177.584 0.076 0.000 1.187 36 A CA 0.288 52.357 52.037 0.052 0.000 0.823 36 A CB -0.722 18.319 19.000 0.068 0.000 0.846 36 A HN 1.543 nan 8.150 nan 0.000 0.486 37 G N -2.277 106.578 108.800 0.091 0.000 2.697 37 G HA2 0.092 4.064 3.960 0.019 0.000 0.684 37 G HA3 0.092 4.064 3.960 0.019 0.000 0.684 37 G C 0.377 175.505 174.900 0.380 0.000 1.274 37 G CA -0.199 45.031 45.100 0.217 0.000 0.806 37 G HN 0.808 nan 8.290 nan 0.000 0.644 38 V N 1.375 121.668 119.914 0.632 0.000 2.358 38 V HA -0.131 4.000 4.120 0.019 0.000 0.246 38 V C 2.681 179.003 176.094 0.381 0.000 1.047 38 V CA 3.289 65.876 62.300 0.478 0.000 1.035 38 V CB -0.265 31.829 31.823 0.452 0.000 0.658 38 V HN 0.796 nan 8.190 nan 0.000 0.452 39 Q N -0.046 119.860 119.800 0.177 0.000 2.124 39 Q HA -0.202 4.150 4.340 0.019 0.000 0.202 39 Q C 2.082 178.182 176.000 0.165 0.000 0.977 39 Q CA 2.085 57.931 55.803 0.071 0.000 0.850 39 Q CB -0.257 28.424 28.738 -0.095 0.000 0.901 39 Q HN 0.696 nan 8.270 nan 0.000 0.429 40 E N 0.067 120.371 120.200 0.174 0.000 2.106 40 E HA -0.116 4.246 4.350 0.019 0.000 0.192 40 E C 1.802 178.522 176.600 0.199 0.000 0.984 40 E CA 1.161 57.652 56.400 0.151 0.000 0.806 40 E CB -0.288 29.490 29.700 0.131 0.000 0.750 40 E HN 0.402 nan 8.360 nan 0.000 0.458 41 A N -0.065 122.918 122.820 0.272 0.000 1.898 41 A HA -0.160 4.172 4.320 0.019 0.000 0.216 41 A C 1.715 179.511 177.584 0.353 0.000 1.181 41 A CA 1.213 53.419 52.037 0.282 0.000 0.620 41 A CB -0.933 18.236 19.000 0.283 0.000 0.819 41 A HN 0.359 nan 8.150 nan 0.000 0.442 42 W N -0.302 121.126 121.300 0.214 0.000 2.467 42 W HA 0.129 4.799 4.660 0.018 0.000 0.275 42 W C 2.579 179.087 176.519 -0.019 0.000 1.239 42 W CA 0.965 58.391 57.345 0.135 0.000 1.266 42 W CB -0.268 29.241 29.460 0.081 0.000 1.112 42 W HN 0.366 nan 8.180 nan 0.000 0.576 43 A N -0.147 122.806 122.820 0.221 0.000 2.178 43 A HA -0.122 4.209 4.320 0.019 0.000 0.218 43 A C 2.013 179.623 177.584 0.043 0.000 1.157 43 A CA 1.498 53.590 52.037 0.091 0.000 0.689 43 A CB -0.914 18.127 19.000 0.069 0.000 0.787 43 A HN 0.156 nan 8.150 nan 0.000 0.465 44 V N -0.229 119.733 119.914 0.080 0.000 2.594 44 V HA -0.184 3.948 4.120 0.019 0.000 0.253 44 V C 2.129 178.188 176.094 -0.059 0.000 1.069 44 V CA 1.930 64.274 62.300 0.073 0.000 1.082 44 V CB -0.414 31.535 31.823 0.209 0.000 0.680 44 V HN 0.632 nan 8.190 nan 0.000 0.469 45 L N -0.528 120.609 121.223 -0.144 0.000 2.456 45 L HA -0.097 4.255 4.340 0.019 0.000 0.224 45 L C 2.165 178.887 176.870 -0.247 0.000 1.148 45 L CA 1.150 55.803 54.840 -0.312 0.000 0.825 45 L CB -0.295 41.550 42.059 -0.358 0.000 0.937 45 L HN 0.420 nan 8.230 nan 0.000 0.450 46 Q N -0.692 119.020 119.800 -0.146 0.000 2.219 46 Q HA 0.131 4.482 4.340 0.019 0.000 0.209 46 Q C -0.121 175.819 176.000 -0.099 0.000 0.854 46 Q CA -0.170 55.565 55.803 -0.113 0.000 0.960 46 Q CB 0.634 29.329 28.738 -0.071 0.000 1.116 46 Q HN 0.467 nan 8.270 nan 0.000 0.500 47 E N 0.806 120.939 120.200 -0.111 0.000 2.390 47 E HA -0.016 4.346 4.350 0.019 0.000 0.261 47 E C 0.936 177.481 176.600 -0.092 0.000 1.076 47 E CA 0.235 56.587 56.400 -0.079 0.000 0.905 47 E CB 0.916 30.582 29.700 -0.056 0.000 0.984 47 E HN 0.176 nan 8.360 nan 0.000 0.427 48 S N 2.559 118.223 115.700 -0.060 0.000 2.407 48 S HA -0.265 4.216 4.470 0.019 0.000 0.235 48 S C 1.296 175.861 174.600 -0.058 0.000 1.036 48 S CA 1.764 59.932 58.200 -0.054 0.000 1.013 48 S CB -0.348 62.832 63.200 -0.034 0.000 0.820 48 S HN 0.669 nan 8.310 nan 0.000 0.476 49 N N 1.337 120.001 118.700 -0.060 0.000 2.461 49 N HA 0.047 4.799 4.740 0.019 0.000 0.188 49 N C -0.063 175.391 175.510 -0.093 0.000 1.134 49 N CA 0.163 53.183 53.050 -0.049 0.000 0.878 49 N CB -0.491 37.987 38.487 -0.015 0.000 0.972 49 N HN 0.409 nan 8.380 nan 0.000 0.456 50 V N 1.854 121.663 119.914 -0.174 0.000 2.394 50 V HA 0.362 4.494 4.120 0.019 0.000 0.282 50 V C -2.015 173.976 176.094 -0.171 0.000 1.031 50 V CA -1.607 60.524 62.300 -0.282 0.000 0.881 50 V CB 1.252 32.756 31.823 -0.532 0.000 0.982 50 V HN 0.019 nan 8.190 nan 0.000 0.451 51 P HA 0.163 nan 4.420 nan 0.000 0.271 51 P C 0.319 177.576 177.300 -0.071 0.000 1.233 51 P CA -0.274 62.798 63.100 -0.046 0.000 0.789 51 P CB 0.635 32.351 31.700 0.027 0.000 0.951 52 D N -0.373 119.986 120.400 -0.067 0.000 2.178 52 D HA -0.054 4.598 4.640 0.019 0.000 0.201 52 D C 0.380 176.640 176.300 -0.065 0.000 0.980 52 D CA 1.478 55.418 54.000 -0.099 0.000 0.842 52 D CB -0.126 40.581 40.800 -0.156 0.000 0.948 52 D HN 0.055 nan 8.370 nan 0.000 0.472 53 L N 0.626 121.846 121.223 -0.006 0.000 2.404 53 L HA 0.352 4.704 4.340 0.019 0.000 0.272 53 L C -0.756 176.241 176.870 0.212 0.000 0.980 53 L CA -0.948 53.946 54.840 0.090 0.000 0.836 53 L CB 1.785 43.873 42.059 0.049 0.000 1.238 53 L HN -0.152 nan 8.230 nan 0.000 0.408 54 V N 1.643 121.727 119.914 0.283 0.000 3.113 54 V HA 0.695 4.827 4.120 0.019 0.000 0.316 54 V C -1.338 175.024 176.094 0.446 0.000 1.125 54 V CA -0.771 61.725 62.300 0.327 0.000 1.026 54 V CB 2.125 34.058 31.823 0.183 0.000 1.080 54 V HN 0.923 nan 8.190 nan 0.000 0.444 55 W N 1.865 123.188 121.300 0.038 0.000 2.600 55 W HA 0.654 5.325 4.660 0.018 0.000 0.325 55 W C -0.961 175.428 176.519 -0.217 0.000 1.034 55 W CA -0.230 56.947 57.345 -0.280 0.000 1.226 55 W CB 1.908 30.957 29.460 -0.685 0.000 1.379 55 W HN 0.884 nan 8.180 nan 0.000 0.466 56 T N 5.053 119.162 114.554 -0.741 0.000 2.859 56 T HA 0.393 4.755 4.350 0.019 0.000 0.281 56 T C 0.897 175.159 174.700 -0.729 0.000 1.005 56 T CA -0.410 61.358 62.100 -0.553 0.000 1.025 56 T CB 1.195 69.767 68.868 -0.493 0.000 0.977 56 T HN 0.631 nan 8.240 nan 0.000 0.458 57 R N 1.876 122.203 120.500 -0.288 0.000 2.317 57 R HA 0.220 4.572 4.340 0.019 0.000 0.208 57 R C 0.484 176.696 176.300 -0.146 0.000 0.914 57 R CA -0.226 55.797 56.100 -0.129 0.000 1.060 57 R CB -0.234 30.079 30.300 0.022 0.000 1.015 57 R HN 0.541 nan 8.270 nan 0.000 0.498 58 C N 1.289 120.466 119.300 -0.205 0.000 2.595 58 C HA 0.117 4.589 4.460 0.019 0.000 0.384 58 C C 0.822 175.786 174.990 -0.043 0.000 1.289 58 C CA -0.483 58.464 59.018 -0.118 0.000 2.372 58 C CB 0.050 27.711 27.740 -0.132 0.000 2.593 58 C HN 0.679 nan 8.230 nan 0.000 0.639 59 N N 0.639 119.356 118.700 0.030 0.000 2.716 59 N HA -0.144 4.608 4.740 0.019 0.000 0.250 59 N C 0.752 176.316 175.510 0.089 0.000 1.033 59 N CA 0.841 53.950 53.050 0.098 0.000 0.727 59 N CB -1.160 37.455 38.487 0.213 0.000 0.950 59 N HN 1.373 nan 8.380 nan 0.000 0.541 60 G N -1.789 107.035 108.800 0.041 0.000 2.253 60 G HA2 0.066 4.037 3.960 0.019 0.000 0.251 60 G HA3 0.066 4.037 3.960 0.019 0.000 0.251 60 G C 0.561 175.482 174.900 0.037 0.000 0.998 60 G CA 0.353 45.482 45.100 0.048 0.000 0.621 60 G HN 1.656 nan 8.290 nan 0.000 0.524 61 G N -0.752 108.000 108.800 -0.080 0.000 3.209 61 G HA2 0.573 4.545 3.960 0.019 0.000 0.686 61 G HA3 0.573 4.545 3.960 0.019 0.000 0.686 61 G C -0.534 173.913 174.900 -0.755 0.000 1.065 61 G CA 0.628 45.499 45.100 -0.381 0.000 0.812 61 G HN 2.859 nan 8.290 nan 0.000 0.573 62 H N -1.608 116.495 119.070 -1.612 0.000 3.024 62 H HA 0.645 5.213 4.556 0.020 0.000 0.324 62 H C -0.609 174.058 175.328 -1.101 0.000 1.347 62 H CA -1.600 53.708 56.048 -1.233 0.000 1.182 62 H CB 0.127 29.642 29.762 -0.412 0.000 1.889 62 H HN 0.661 nan 8.280 nan 0.000 0.528 63 W N 0.985 122.185 121.300 -0.167 0.000 2.215 63 W HA 0.610 5.281 4.660 0.019 0.000 0.342 63 W C -0.227 176.364 176.519 0.121 0.000 1.237 63 W CA -0.545 56.852 57.345 0.086 0.000 1.283 63 W CB 0.815 30.436 29.460 0.270 0.000 1.131 63 W HN 0.442 nan 8.180 nan 0.000 0.606 64 I N 2.412 123.208 120.570 0.376 0.000 2.548 64 I HA 0.341 4.523 4.170 0.019 0.000 0.287 64 I C -0.404 175.811 176.117 0.164 0.000 1.103 64 I CA -1.128 60.309 61.300 0.229 0.000 1.049 64 I CB 1.374 39.447 38.000 0.121 0.000 1.232 64 I HN 0.437 nan 8.210 nan 0.000 0.429 65 A N 3.332 126.212 122.820 0.099 0.000 2.320 65 A HA 0.516 4.848 4.320 0.019 0.000 0.287 65 A C 0.933 178.517 177.584 -0.000 0.000 1.181 65 A CA -0.135 51.923 52.037 0.034 0.000 0.831 65 A CB 0.271 19.262 19.000 -0.016 0.000 1.102 65 A HN 0.853 nan 8.150 nan 0.000 0.513 66 T N -0.203 114.329 114.554 -0.037 0.000 3.040 66 T HA 0.234 4.596 4.350 0.019 0.000 0.250 66 T C 0.626 175.284 174.700 -0.070 0.000 1.058 66 T CA -0.040 62.022 62.100 -0.064 0.000 0.988 66 T CB 0.079 68.880 68.868 -0.112 0.000 0.993 66 T HN 0.505 nan 8.240 nan 0.000 0.519 67 R N 0.315 120.767 120.500 -0.081 0.000 2.740 67 R HA 0.600 4.952 4.340 0.019 0.000 0.282 67 R C 1.528 177.779 176.300 -0.080 0.000 0.969 67 R CA -0.329 55.719 56.100 -0.087 0.000 0.918 67 R CB 1.126 31.358 30.300 -0.113 0.000 1.175 67 R HN 0.217 nan 8.270 nan 0.000 0.464 68 G N 1.009 109.767 108.800 -0.069 0.000 2.469 68 G HA2 -0.335 3.637 3.960 0.019 0.000 0.220 68 G HA3 -0.335 3.637 3.960 0.019 0.000 0.220 68 G C 1.072 175.926 174.900 -0.077 0.000 1.136 68 G CA 0.810 45.871 45.100 -0.066 0.000 0.759 68 G HN 0.642 nan 8.290 nan 0.000 0.562 69 Q N -0.623 119.127 119.800 -0.085 0.000 2.061 69 Q HA -0.112 4.240 4.340 0.019 0.000 0.204 69 Q C 2.509 178.468 176.000 -0.069 0.000 0.984 69 Q CA 1.273 57.031 55.803 -0.075 0.000 0.846 69 Q CB -0.171 28.515 28.738 -0.086 0.000 0.902 69 Q HN 0.410 nan 8.270 nan 0.000 0.421 70 L N 0.262 121.400 121.223 -0.142 0.000 2.109 70 L HA -0.128 4.224 4.340 0.019 0.000 0.207 70 L C 2.180 179.056 176.870 0.009 0.000 1.086 70 L CA 1.235 56.021 54.840 -0.090 0.000 0.760 70 L CB -0.405 41.534 42.059 -0.201 0.000 0.910 70 L HN 0.288 nan 8.230 nan 0.000 0.437 71 I N -0.958 119.580 120.570 -0.053 0.000 2.179 71 I HA -0.316 3.866 4.170 0.019 0.000 0.242 71 I C 2.647 178.757 176.117 -0.011 0.000 1.088 71 I CA 1.245 62.499 61.300 -0.078 0.000 1.357 71 I CB -0.294 37.703 38.000 -0.005 0.000 1.051 71 I HN 0.206 nan 8.210 nan 0.000 0.409 72 R N 0.547 121.043 120.500 -0.007 0.000 2.073 72 R HA -0.159 4.192 4.340 0.019 0.000 0.234 72 R C 2.224 178.629 176.300 0.175 0.000 1.134 72 R CA 1.407 57.481 56.100 -0.043 0.000 0.952 72 R CB -0.351 29.751 30.300 -0.329 0.000 0.850 72 R HN 0.439 nan 8.270 nan 0.000 0.433 73 E N 0.475 120.770 120.200 0.159 0.000 2.085 73 E HA -0.204 4.158 4.350 0.019 0.000 0.194 73 E C 2.035 178.759 176.600 0.207 0.000 0.994 73 E CA 1.302 57.864 56.400 0.270 0.000 0.801 73 E CB -0.102 29.843 29.700 0.407 0.000 0.743 73 E HN 0.366 nan 8.360 nan 0.000 0.453 74 A N 0.412 123.189 122.820 -0.073 0.000 1.930 74 A HA -0.170 4.162 4.320 0.019 0.000 0.217 74 A C 1.790 179.220 177.584 -0.257 0.000 1.175 74 A CA 1.108 52.747 52.037 -0.663 0.000 0.627 74 A CB -0.619 17.555 19.000 -1.376 0.000 0.815 74 A HN 0.246 nan 8.150 nan 0.000 0.443 75 Y N 0.474 120.785 120.300 0.018 0.000 2.352 75 Y HA -0.090 4.471 4.550 0.018 0.000 0.292 75 Y C 2.339 178.371 175.900 0.221 0.000 1.136 75 Y CA 1.273 59.460 58.100 0.145 0.000 1.227 75 Y CB -0.308 38.274 38.460 0.204 0.000 0.991 75 Y HN 0.491 nan 8.280 nan 0.000 0.545 76 E N -0.817 119.614 120.200 0.385 0.000 2.112 76 E HA -0.135 4.226 4.350 0.019 0.000 0.190 76 E C 0.463 177.219 176.600 0.260 0.000 0.979 76 E CA 0.872 57.449 56.400 0.295 0.000 0.814 76 E CB 0.022 29.887 29.700 0.276 0.000 0.762 76 E HN 0.122 nan 8.360 nan 0.000 0.460 77 D N 0.327 120.880 120.400 0.254 0.000 2.619 77 D HA -0.026 4.626 4.640 0.019 0.000 0.224 77 D C 0.453 176.843 176.300 0.151 0.000 1.133 77 D CA -0.318 53.777 54.000 0.159 0.000 1.017 77 D CB -0.183 40.808 40.800 0.318 0.000 1.077 77 D HN 0.209 nan 8.370 nan 0.000 0.503 78 Y N 0.805 121.197 120.300 0.153 0.000 2.497 78 Y HA 0.040 4.601 4.550 0.019 0.000 0.292 78 Y C 1.838 177.743 175.900 0.009 0.000 1.137 78 Y CA 0.468 58.645 58.100 0.128 0.000 1.285 78 Y CB -0.325 38.212 38.460 0.128 0.000 0.991 78 Y HN 0.042 nan 8.280 nan 0.000 0.556 79 R N -0.053 120.100 120.500 -0.578 0.000 2.096 79 R HA -0.128 4.224 4.340 0.019 0.000 0.235 79 R C 1.475 177.474 176.300 -0.503 0.000 1.127 79 R CA 2.087 57.871 56.100 -0.526 0.000 0.968 79 R CB -0.529 29.338 30.300 -0.722 0.000 0.861 79 R HN 0.597 nan 8.270 nan 0.000 0.440 80 H N -1.903 116.903 119.070 -0.439 0.000 2.476 80 H HA 0.109 4.676 4.556 0.019 0.000 0.292 80 H C -0.160 174.747 175.328 -0.701 0.000 1.019 80 H CA 0.192 55.810 56.048 -0.716 0.000 1.330 80 H CB 0.413 29.400 29.762 -1.291 0.000 1.451 80 H HN -0.035 nan 8.280 nan 0.000 0.535 81 F N 1.195 121.130 119.950 -0.024 0.000 2.307 81 F HA 0.286 4.824 4.527 0.018 0.000 0.369 81 F C 0.288 176.116 175.800 0.046 0.000 1.076 81 F CA -0.703 57.288 58.000 -0.014 0.000 1.149 81 F CB 1.139 40.094 39.000 -0.075 0.000 1.410 81 F HN -0.091 nan 8.300 nan 0.000 0.481 82 S N 0.938 116.729 115.700 0.151 0.000 2.584 82 S HA 0.231 4.712 4.470 0.019 0.000 0.273 82 S C 1.107 175.761 174.600 0.090 0.000 1.311 82 S CA -0.477 57.802 58.200 0.132 0.000 1.034 82 S CB 1.053 64.300 63.200 0.078 0.000 0.939 82 S HN 0.521 nan 8.310 nan 0.000 0.513 83 S N 2.531 118.270 115.700 0.064 0.000 2.593 83 S HA 0.053 4.535 4.470 0.019 0.000 0.217 83 S C 1.532 176.086 174.600 -0.076 0.000 0.966 83 S CA 0.010 58.174 58.200 -0.059 0.000 0.914 83 S CB -0.190 62.907 63.200 -0.171 0.000 0.776 83 S HN 0.867 nan 8.310 nan 0.000 0.523 84 E N 0.285 120.477 120.200 -0.013 0.000 2.130 84 E HA -0.187 4.175 4.350 0.019 0.000 0.196 84 E C 0.254 176.820 176.600 -0.056 0.000 0.998 84 E CA 0.814 57.207 56.400 -0.011 0.000 0.806 84 E CB 0.076 29.787 29.700 0.018 0.000 0.738 84 E HN 0.399 nan 8.360 nan 0.000 0.459 85 C N 1.519 120.769 119.300 -0.083 0.000 3.002 85 C HA 0.396 4.868 4.460 0.019 0.000 0.248 85 C C -1.892 172.973 174.990 -0.209 0.000 1.153 85 C CA -1.581 57.364 59.018 -0.121 0.000 1.502 85 C CB 0.946 28.665 27.740 -0.035 0.000 1.805 85 C HN 0.313 nan 8.230 nan 0.000 0.450 86 P HA 0.105 nan 4.420 nan 0.000 0.240 86 P C -0.055 176.914 177.300 -0.552 0.000 1.190 86 P CA 0.645 63.389 63.100 -0.593 0.000 0.781 86 P CB 0.219 31.370 31.700 -0.915 0.000 0.931 87 F N 0.037 119.918 119.950 -0.116 0.000 2.507 87 F HA 0.477 5.014 4.527 0.015 0.000 0.327 87 F C 0.775 176.532 175.800 -0.073 0.000 1.068 87 F CA -1.845 56.094 58.000 -0.103 0.000 0.965 87 F CB 0.926 39.835 39.000 -0.152 0.000 1.192 87 F HN -0.358 nan 8.300 nan 0.000 0.476 88 I N 4.447 125.112 120.570 0.159 0.000 2.378 88 I HA 0.354 4.536 4.170 0.019 0.000 0.291 88 I C -2.145 174.072 176.117 0.167 0.000 0.992 88 I CA -1.945 59.385 61.300 0.049 0.000 1.154 88 I CB 2.075 39.957 38.000 -0.197 0.000 1.315 88 I HN 0.366 nan 8.210 nan 0.000 0.448 89 P HA 0.212 nan 4.420 nan 0.000 0.278 89 P C 0.354 177.681 177.300 0.045 0.000 1.266 89 P CA -0.576 62.556 63.100 0.054 0.000 0.807 89 P CB 1.111 32.838 31.700 0.045 0.000 1.094 90 R N 0.622 121.146 120.500 0.040 0.000 2.119 90 R HA -0.197 4.154 4.340 0.019 0.000 0.246 90 R C 0.592 176.909 176.300 0.028 0.000 1.146 90 R CA 1.817 57.939 56.100 0.036 0.000 0.962 90 R CB -0.486 29.841 30.300 0.044 0.000 0.863 90 R HN 0.458 nan 8.270 nan 0.000 0.442 91 E N -0.724 119.488 120.200 0.020 0.000 2.773 91 E HA 0.107 4.468 4.350 0.019 0.000 0.302 91 E C 0.016 176.608 176.600 -0.014 0.000 1.574 91 E CA 0.505 56.909 56.400 0.007 0.000 1.775 91 E CB 0.704 30.406 29.700 0.003 0.000 1.413 91 E HN 0.475 nan 8.360 nan 0.000 0.471 92 A N -0.634 122.185 122.820 -0.002 0.000 1.784 92 A HA 0.276 4.607 4.320 0.019 0.000 0.185 92 A C 1.850 179.473 177.584 0.065 0.000 1.964 92 A CA 0.143 52.160 52.037 -0.033 0.000 1.540 92 A CB -0.331 18.630 19.000 -0.065 0.000 1.588 92 A HN 0.392 nan 8.150 nan 0.000 0.320 93 G N 0.002 108.858 108.800 0.092 0.000 2.623 93 G HA2 0.096 4.067 3.960 0.019 0.000 0.214 93 G HA3 0.096 4.067 3.960 0.019 0.000 0.214 93 G C 1.062 175.973 174.900 0.019 0.000 1.138 93 G CA 1.065 46.190 45.100 0.041 0.000 0.794 93 G HN 0.542 nan 8.290 nan 0.000 0.535 94 E N 0.288 120.510 120.200 0.036 0.000 2.170 94 E HA 0.157 4.519 4.350 0.019 0.000 0.191 94 E C 2.769 179.406 176.600 0.063 0.000 0.981 94 E CA 0.481 56.906 56.400 0.041 0.000 0.830 94 E CB 0.104 29.823 29.700 0.032 0.000 0.775 94 E HN 0.373 nan 8.360 nan 0.000 0.470 95 A N 1.266 124.124 122.820 0.064 0.000 1.854 95 A HA -0.124 4.208 4.320 0.019 0.000 0.214 95 A C 0.906 178.559 177.584 0.116 0.000 1.192 95 A CA 0.338 52.415 52.037 0.066 0.000 0.611 95 A CB -0.742 18.272 19.000 0.023 0.000 0.832 95 A HN 0.344 nan 8.150 nan 0.000 0.442 96 Y N 2.021 122.301 120.300 -0.034 0.000 2.987 96 Y HA 0.001 4.560 4.550 0.016 0.000 0.339 96 Y C 0.785 176.683 175.900 -0.005 0.000 1.272 96 Y CA 0.592 58.679 58.100 -0.023 0.000 1.562 96 Y CB 0.543 39.040 38.460 0.062 0.000 1.253 96 Y HN 0.536 nan 8.280 nan 0.000 0.604 97 D N 3.067 123.261 120.400 -0.344 0.000 2.500 97 D HA 0.015 4.667 4.640 0.019 0.000 0.218 97 D C -0.319 175.893 176.300 -0.146 0.000 1.140 97 D CA -0.313 53.591 54.000 -0.161 0.000 0.830 97 D CB -0.478 40.300 40.800 -0.037 0.000 1.055 97 D HN 0.215 nan 8.370 nan 0.000 0.512 98 F N 1.511 121.166 119.950 -0.492 0.000 2.635 98 F HA 0.129 4.672 4.527 0.028 0.000 0.379 98 F C 1.203 176.979 175.800 -0.040 0.000 1.094 98 F CA -0.657 57.196 58.000 -0.245 0.000 1.300 98 F CB 0.066 38.888 39.000 -0.296 0.000 1.035 98 F HN -0.093 nan 8.300 nan 0.000 0.581 99 I N 5.919 126.578 120.570 0.148 0.000 2.460 99 I HA 0.242 4.424 4.170 0.019 0.000 0.298 99 I C -1.753 174.392 176.117 0.047 0.000 0.989 99 I CA -1.724 59.569 61.300 -0.013 0.000 1.173 99 I CB 2.375 40.204 38.000 -0.284 0.000 1.338 99 I HN 0.346 nan 8.210 nan 0.000 0.456 100 P HA 0.146 nan 4.420 nan 0.000 0.274 100 P C 0.803 178.244 177.300 0.235 0.000 1.673 100 P CA -0.071 63.083 63.100 0.089 0.000 1.193 100 P CB 0.423 32.191 31.700 0.113 0.000 1.571 101 T N -0.241 114.469 114.554 0.261 0.000 2.737 101 T HA -0.084 4.278 4.350 0.019 0.000 0.269 101 T C 1.526 176.268 174.700 0.070 0.000 1.040 101 T CA 1.845 64.075 62.100 0.216 0.000 1.142 101 T CB -0.359 68.706 68.868 0.328 0.000 0.861 101 T HN 0.172 nan 8.240 nan 0.000 0.456 102 S N 0.523 116.311 115.700 0.147 0.000 2.597 102 S HA 0.366 4.848 4.470 0.019 0.000 0.224 102 S C 0.335 174.983 174.600 0.080 0.000 0.955 102 S CA -0.085 58.152 58.200 0.063 0.000 0.933 102 S CB -0.065 63.204 63.200 0.115 0.000 0.788 102 S HN 0.425 nan 8.310 nan 0.000 0.488 103 M N 1.451 121.141 119.600 0.149 0.000 2.537 103 M HA 0.426 4.918 4.480 0.019 0.000 0.324 103 M C -0.869 175.554 176.300 0.205 0.000 1.187 103 M CA -0.610 54.775 55.300 0.142 0.000 0.993 103 M CB 1.208 33.874 32.600 0.111 0.000 1.666 103 M HN -0.076 nan 8.290 nan 0.000 0.461 104 D N 1.743 122.214 120.400 0.117 0.000 2.269 104 D HA 0.500 5.152 4.640 0.019 0.000 0.244 104 D C -2.490 173.754 176.300 -0.092 0.000 0.992 104 D CA -1.268 52.766 54.000 0.056 0.000 0.894 104 D CB 1.566 42.430 40.800 0.107 0.000 1.248 104 D HN 0.151 nan 8.370 nan 0.000 0.468 105 P HA 0.101 nan 4.420 nan 0.000 0.272 105 P C -1.582 175.622 177.300 -0.160 0.000 1.223 105 P CA -0.780 62.128 63.100 -0.321 0.000 0.784 105 P CB 0.358 31.696 31.700 -0.603 0.000 0.923 106 P HA -0.096 nan 4.420 nan 0.000 0.227 106 P C 1.276 178.559 177.300 -0.027 0.000 1.161 106 P CA 0.999 64.064 63.100 -0.059 0.000 0.788 106 P CB 0.181 31.866 31.700 -0.024 0.000 0.822 107 E N 0.712 120.924 120.200 0.019 0.000 2.086 107 E HA -0.269 4.092 4.350 0.019 0.000 0.200 107 E C 2.295 179.003 176.600 0.180 0.000 1.012 107 E CA 1.264 57.726 56.400 0.103 0.000 0.812 107 E CB -0.330 29.448 29.700 0.129 0.000 0.743 107 E HN 0.170 nan 8.360 nan 0.000 0.453 108 Q N 0.329 120.188 119.800 0.098 0.000 2.170 108 Q HA -0.198 4.154 4.340 0.019 0.000 0.203 108 Q C 2.168 178.201 176.000 0.055 0.000 0.976 108 Q CA 1.201 57.065 55.803 0.101 0.000 0.858 108 Q CB 0.001 28.698 28.738 -0.068 0.000 0.907 108 Q HN 0.306 nan 8.270 nan 0.000 0.433 109 R N -0.156 120.322 120.500 -0.036 0.000 2.091 109 R HA -0.162 4.189 4.340 0.019 0.000 0.238 109 R C 2.436 178.697 176.300 -0.064 0.000 1.136 109 R CA 1.476 57.537 56.100 -0.065 0.000 0.959 109 R CB -0.167 30.082 30.300 -0.085 0.000 0.856 109 R HN 0.375 nan 8.270 nan 0.000 0.437 110 Q N -0.062 119.668 119.800 -0.117 0.000 2.030 110 Q HA -0.156 4.196 4.340 0.019 0.000 0.204 110 Q C 2.121 177.971 176.000 -0.250 0.000 0.986 110 Q CA 1.692 57.342 55.803 -0.254 0.000 0.843 110 Q CB -0.297 28.159 28.738 -0.470 0.000 0.904 110 Q HN 0.323 nan 8.270 nan 0.000 0.420 111 F N 0.506 120.443 119.950 -0.022 0.000 2.186 111 F HA -0.110 4.430 4.527 0.022 0.000 0.299 111 F C 2.615 178.406 175.800 -0.014 0.000 1.090 111 F CA 1.031 59.025 58.000 -0.009 0.000 1.307 111 F CB -0.385 38.619 39.000 0.007 0.000 1.019 111 F HN 0.050 nan 8.300 nan 0.000 0.489 112 R N 0.641 121.224 120.500 0.139 0.000 2.096 112 R HA -0.122 4.230 4.340 0.019 0.000 0.235 112 R C 2.316 178.629 176.300 0.021 0.000 1.127 112 R CA 1.218 57.352 56.100 0.057 0.000 0.968 112 R CB -0.425 29.870 30.300 -0.008 0.000 0.861 112 R HN 0.252 nan 8.270 nan 0.000 0.440 113 A N 0.979 123.795 122.820 -0.006 0.000 1.898 113 A HA -0.147 4.185 4.320 0.019 0.000 0.216 113 A C 1.994 179.572 177.584 -0.010 0.000 1.181 113 A CA 1.101 53.126 52.037 -0.021 0.000 0.620 113 A CB -0.537 18.436 19.000 -0.045 0.000 0.819 113 A HN 0.376 nan 8.150 nan 0.000 0.442 114 L N -0.183 121.037 121.223 -0.005 0.000 2.056 114 L HA -0.021 4.331 4.340 0.019 0.000 0.207 114 L C 2.633 179.519 176.870 0.027 0.000 1.078 114 L CA 2.172 57.016 54.840 0.006 0.000 0.749 114 L CB -0.837 41.230 42.059 0.014 0.000 0.901 114 L HN 0.328 nan 8.230 nan 0.000 0.433 115 A N -0.650 122.200 122.820 0.051 0.000 1.972 115 A HA -0.246 4.085 4.320 0.019 0.000 0.219 115 A C 2.148 179.751 177.584 0.031 0.000 1.169 115 A CA 1.744 53.811 52.037 0.051 0.000 0.635 115 A CB -0.929 18.111 19.000 0.067 0.000 0.810 115 A HN 0.591 nan 8.150 nan 0.000 0.446 116 N N -0.202 118.511 118.700 0.022 0.000 2.381 116 N HA -0.127 4.625 4.740 0.019 0.000 0.182 116 N C 1.790 177.305 175.510 0.009 0.000 1.025 116 N CA 1.270 54.330 53.050 0.017 0.000 0.888 116 N CB -0.264 38.230 38.487 0.011 0.000 0.965 116 N HN 0.636 nan 8.380 nan 0.000 0.438 117 Q N -0.750 119.052 119.800 0.003 0.000 2.224 117 Q HA -0.056 4.295 4.340 0.019 0.000 0.203 117 Q C 1.778 177.774 176.000 -0.007 0.000 0.970 117 Q CA 1.337 57.137 55.803 -0.006 0.000 0.865 117 Q CB 0.222 28.954 28.738 -0.010 0.000 0.922 117 Q HN 0.466 nan 8.270 nan 0.000 0.445 118 V N -3.015 116.899 119.914 0.000 0.000 3.307 118 V HA 0.058 4.190 4.120 0.019 0.000 0.253 118 V C 1.536 177.628 176.094 -0.003 0.000 1.149 118 V CA 0.606 62.903 62.300 -0.007 0.000 1.112 118 V CB 0.478 32.298 31.823 -0.005 0.000 0.777 118 V HN 0.206 nan 8.190 nan 0.000 0.464 119 V N -2.087 117.834 119.914 0.013 0.000 3.330 119 V HA 0.684 4.815 4.120 0.019 0.000 0.309 119 V C 1.118 177.237 176.094 0.041 0.000 1.481 119 V CA 0.124 62.437 62.300 0.021 0.000 1.068 119 V CB -0.670 31.169 31.823 0.027 0.000 0.935 119 V HN 0.442 nan 8.190 nan 0.000 0.453 120 G N -0.005 108.815 108.800 0.034 0.000 2.699 120 G HA2 0.265 4.236 3.960 0.019 0.000 0.246 120 G HA3 0.265 4.236 3.960 0.019 0.000 0.246 120 G C 0.543 175.442 174.900 -0.002 0.000 1.219 120 G CA 0.320 45.448 45.100 0.046 0.000 0.866 120 G HN 0.223 nan 8.290 nan 0.000 0.572 121 M N 1.359 120.889 119.600 -0.117 0.000 2.108 121 M HA -0.062 4.429 4.480 0.019 0.000 0.257 121 M C -0.240 175.992 176.300 -0.113 0.000 1.071 121 M CA 1.945 57.107 55.300 -0.230 0.000 1.093 121 M CB -1.010 31.304 32.600 -0.476 0.000 1.345 121 M HN 0.354 nan 8.290 nan 0.000 0.403 122 P HA -0.127 nan 4.420 nan 0.000 0.215 122 P C 1.729 179.007 177.300 -0.038 0.000 1.153 122 P CA 1.368 64.434 63.100 -0.057 0.000 0.853 122 P CB -0.110 31.561 31.700 -0.048 0.000 0.788 123 V N -0.692 119.203 119.914 -0.030 0.000 2.379 123 V HA -0.168 3.964 4.120 0.019 0.000 0.245 123 V C 2.419 178.504 176.094 -0.015 0.000 1.044 123 V CA 1.585 63.872 62.300 -0.022 0.000 1.036 123 V CB -1.138 30.674 31.823 -0.018 0.000 0.664 123 V HN -0.041 nan 8.190 nan 0.000 0.453 124 V N 0.176 120.085 119.914 -0.009 0.000 2.343 124 V HA -0.248 3.884 4.120 0.019 0.000 0.247 124 V C 2.273 178.369 176.094 0.004 0.000 1.051 124 V CA 2.117 64.420 62.300 0.006 0.000 1.036 124 V CB -0.707 31.134 31.823 0.029 0.000 0.654 124 V HN 0.528 nan 8.190 nan 0.000 0.451 125 D N -0.103 120.290 120.400 -0.011 0.000 2.144 125 D HA -0.172 4.480 4.640 0.019 0.000 0.199 125 D C 2.180 178.479 176.300 -0.003 0.000 0.984 125 D CA 1.339 55.334 54.000 -0.008 0.000 0.834 125 D CB -0.125 40.662 40.800 -0.023 0.000 0.955 125 D HN 0.436 nan 8.370 nan 0.000 0.465 126 K N 0.171 120.566 120.400 -0.008 0.000 2.155 126 K HA 0.037 4.369 4.320 0.019 0.000 0.203 126 K C 1.713 178.311 176.600 -0.003 0.000 1.052 126 K CA 0.573 56.855 56.287 -0.007 0.000 0.948 126 K CB 0.113 32.605 32.500 -0.014 0.000 0.728 126 K HN 0.093 nan 8.250 nan 0.000 0.448 127 L N 0.433 121.655 121.223 -0.002 0.000 2.607 127 L HA 0.118 4.470 4.340 0.019 0.000 0.228 127 L C 1.932 178.813 176.870 0.019 0.000 1.123 127 L CA -0.001 54.840 54.840 0.001 0.000 0.890 127 L CB -0.115 41.937 42.059 -0.012 0.000 1.103 127 L HN 0.315 nan 8.230 nan 0.000 0.468 128 E N 1.675 121.891 120.200 0.026 0.000 2.086 128 E HA -0.308 4.054 4.350 0.019 0.000 0.205 128 E C 1.466 178.102 176.600 0.060 0.000 1.027 128 E CA 2.295 58.723 56.400 0.046 0.000 0.830 128 E CB 0.013 29.737 29.700 0.039 0.000 0.751 128 E HN 0.606 nan 8.360 nan 0.000 0.456 129 N N -0.813 117.915 118.700 0.046 0.000 2.409 129 N HA -0.056 4.696 4.740 0.019 0.000 0.179 129 N C 1.800 177.344 175.510 0.056 0.000 1.032 129 N CA 0.200 53.281 53.050 0.052 0.000 0.898 129 N CB 0.083 38.592 38.487 0.037 0.000 0.971 129 N HN -0.018 nan 8.380 nan 0.000 0.441 130 R N 0.896 121.423 120.500 0.045 0.000 2.115 130 R HA 0.135 4.487 4.340 0.019 0.000 0.226 130 R C 1.751 178.092 176.300 0.069 0.000 1.100 130 R CA 0.735 56.860 56.100 0.042 0.000 0.980 130 R CB -0.134 30.177 30.300 0.017 0.000 0.875 130 R HN 0.234 nan 8.270 nan 0.000 0.445 131 I N 0.142 120.762 120.570 0.083 0.000 2.315 131 I HA -0.262 3.919 4.170 0.019 0.000 0.248 131 I C 2.503 178.776 176.117 0.259 0.000 1.117 131 I CA 1.054 62.440 61.300 0.142 0.000 1.404 131 I CB -0.302 37.773 38.000 0.125 0.000 1.071 131 I HN 0.278 nan 8.210 nan 0.000 0.419 132 Q N 1.411 121.321 119.800 0.183 0.000 2.084 132 Q HA -0.239 4.113 4.340 0.019 0.000 0.202 132 Q C 1.913 177.996 176.000 0.138 0.000 0.978 132 Q CA 1.786 57.687 55.803 0.163 0.000 0.844 132 Q CB -0.010 28.793 28.738 0.109 0.000 0.898 132 Q HN 0.556 nan 8.270 nan 0.000 0.426 133 E N 0.176 120.442 120.200 0.110 0.000 2.110 133 E HA -0.146 4.216 4.350 0.019 0.000 0.193 133 E C 2.206 178.869 176.600 0.105 0.000 0.988 133 E CA 1.043 57.494 56.400 0.085 0.000 0.804 133 E CB -0.039 29.698 29.700 0.061 0.000 0.745 133 E HN 0.321 nan 8.360 nan 0.000 0.458 134 L N 0.298 121.614 121.223 0.154 0.000 2.072 134 L HA -0.114 4.237 4.340 0.019 0.000 0.205 134 L C 2.555 179.553 176.870 0.213 0.000 1.079 134 L CA 0.859 55.810 54.840 0.186 0.000 0.752 134 L CB -0.416 41.775 42.059 0.221 0.000 0.906 134 L HN 0.150 nan 8.230 nan 0.000 0.436 135 A N -0.644 122.335 122.820 0.265 0.000 1.877 135 A HA -0.235 4.096 4.320 0.019 0.000 0.216 135 A C 2.409 180.068 177.584 0.125 0.000 1.186 135 A CA 1.910 54.009 52.037 0.104 0.000 0.620 135 A CB -1.200 17.836 19.000 0.059 0.000 0.822 135 A HN 0.534 nan 8.150 nan 0.000 0.443 136 C N -1.210 118.143 119.300 0.089 0.000 2.429 136 C HA -0.062 4.410 4.460 0.019 0.000 0.277 136 C C 3.301 178.309 174.990 0.029 0.000 1.262 136 C CA 1.353 60.393 59.018 0.037 0.000 1.733 136 C CB -1.181 26.577 27.740 0.029 0.000 2.010 136 C HN 0.691 nan 8.230 nan 0.000 0.483 137 S N 0.270 115.999 115.700 0.050 0.000 2.356 137 S HA -0.096 4.386 4.470 0.019 0.000 0.223 137 S C 1.764 176.390 174.600 0.042 0.000 1.032 137 S CA 1.382 59.605 58.200 0.039 0.000 1.005 137 S CB -0.279 62.948 63.200 0.045 0.000 0.867 137 S HN 0.603 nan 8.310 nan 0.000 0.449 138 L N 0.741 122.004 121.223 0.066 0.000 2.017 138 L HA -0.057 4.295 4.340 0.019 0.000 0.208 138 L C 2.387 179.326 176.870 0.114 0.000 1.073 138 L CA 1.309 56.202 54.840 0.089 0.000 0.745 138 L CB -0.495 41.595 42.059 0.051 0.000 0.894 138 L HN 0.365 nan 8.230 nan 0.000 0.432 139 I N -0.409 120.214 120.570 0.089 0.000 2.226 139 I HA -0.259 3.922 4.170 0.019 0.000 0.245 139 I C 2.575 178.589 176.117 -0.172 0.000 1.100 139 I CA 1.043 62.265 61.300 -0.131 0.000 1.374 139 I CB -0.221 37.616 38.000 -0.273 0.000 1.057 139 I HN 0.245 nan 8.210 nan 0.000 0.413 140 E N 1.244 121.390 120.200 -0.091 0.000 2.153 140 E HA -0.201 4.161 4.350 0.019 0.000 0.194 140 E C 2.203 178.790 176.600 -0.023 0.000 0.988 140 E CA 1.733 58.091 56.400 -0.070 0.000 0.811 140 E CB -0.183 29.494 29.700 -0.039 0.000 0.746 140 E HN 0.499 nan 8.360 nan 0.000 0.466 141 S N -0.603 115.100 115.700 0.006 0.000 2.423 141 S HA -0.074 4.408 4.470 0.019 0.000 0.231 141 S C 1.934 176.571 174.600 0.061 0.000 1.014 141 S CA 0.980 59.200 58.200 0.033 0.000 0.965 141 S CB -0.316 62.909 63.200 0.041 0.000 0.785 141 S HN 0.336 nan 8.310 nan 0.000 0.495 142 L N 0.337 121.603 121.223 0.071 0.000 2.298 142 L HA 0.264 4.615 4.340 0.019 0.000 0.209 142 L C 2.914 179.953 176.870 0.282 0.000 1.084 142 L CA 0.399 55.343 54.840 0.173 0.000 0.816 142 L CB -0.489 41.702 42.059 0.220 0.000 0.967 142 L HN 0.249 nan 8.230 nan 0.000 0.460 143 R N 1.117 121.676 120.500 0.099 0.000 2.159 143 R HA -0.226 4.126 4.340 0.019 0.000 0.249 143 R C -0.550 175.953 176.300 0.338 0.000 1.136 143 R CA 2.411 58.588 56.100 0.128 0.000 0.951 143 R CB -1.258 28.983 30.300 -0.099 0.000 0.876 143 R HN 0.219 nan 8.270 nan 0.000 0.440 144 P HA -0.098 nan 4.420 nan 0.000 0.222 144 P C 0.585 177.933 177.300 0.081 0.000 1.147 144 P CA 1.208 64.380 63.100 0.120 0.000 0.790 144 P CB -0.020 31.717 31.700 0.061 0.000 0.780 145 Q N -1.282 118.567 119.800 0.081 0.000 2.167 145 Q HA 0.001 4.353 4.340 0.019 0.000 0.202 145 Q C 1.631 177.459 176.000 -0.287 0.000 0.970 145 Q CA 1.137 56.907 55.803 -0.055 0.000 0.855 145 Q CB -0.603 28.122 28.738 -0.022 0.000 0.911 145 Q HN 0.236 nan 8.270 nan 0.000 0.438 146 G N 1.313 109.770 108.800 -0.572 0.000 2.162 146 G HA2 -0.317 3.655 3.960 0.019 0.000 0.260 146 G HA3 -0.317 3.655 3.960 0.019 0.000 0.260 146 G C -0.065 173.849 174.900 -1.644 0.000 0.976 146 G CA 0.744 45.050 45.100 -1.324 0.000 0.655 146 G HN 0.470 nan 8.290 nan 0.000 0.533 147 Q N -1.804 117.128 119.800 -1.448 0.000 2.647 147 Q HA 0.617 4.968 4.340 0.019 0.000 0.283 147 Q C -0.418 175.415 176.000 -0.277 0.000 0.943 147 Q CA -0.704 54.605 55.803 -0.823 0.000 0.813 147 Q CB 1.605 30.119 28.738 -0.372 0.000 1.477 147 Q HN 1.614 nan 8.270 nan 0.000 0.393 148 C N -0.087 119.244 119.300 0.051 0.000 3.197 148 C HA 0.661 5.133 4.460 0.019 0.000 0.343 148 C C -1.817 173.305 174.990 0.220 0.000 1.291 148 C CA -0.834 58.317 59.018 0.221 0.000 1.191 148 C CB 1.214 29.233 27.740 0.464 0.000 1.444 148 C HN 0.997 nan 8.230 nan 0.000 0.468 149 N N 0.875 119.679 118.700 0.172 0.000 2.589 149 N HA 0.295 5.046 4.740 0.019 0.000 0.232 149 N C 0.146 175.756 175.510 0.166 0.000 1.015 149 N CA -1.167 51.970 53.050 0.145 0.000 0.931 149 N CB 0.257 38.794 38.487 0.084 0.000 1.150 149 N HN 0.775 nan 8.380 nan 0.000 0.512 150 F N 3.225 123.219 119.950 0.073 0.000 2.115 150 F HA -0.264 4.275 4.527 0.020 0.000 0.300 150 F C 1.746 177.570 175.800 0.040 0.000 1.092 150 F CA 1.897 59.911 58.000 0.023 0.000 1.245 150 F CB -0.336 38.566 39.000 -0.164 0.000 0.995 150 F HN 0.411 nan 8.300 nan 0.000 0.481 151 T N 0.001 114.576 114.554 0.035 0.000 2.684 151 T HA -0.188 4.173 4.350 0.019 0.000 0.267 151 T C 1.823 176.466 174.700 -0.094 0.000 1.036 151 T CA 1.698 63.770 62.100 -0.045 0.000 1.148 151 T CB -0.263 68.615 68.868 0.018 0.000 0.863 151 T HN 0.308 nan 8.240 nan 0.000 0.436 152 E N 0.911 121.087 120.200 -0.040 0.000 2.076 152 E HA -0.068 4.294 4.350 0.019 0.000 0.190 152 E C 1.872 178.452 176.600 -0.033 0.000 0.979 152 E CA 0.866 57.250 56.400 -0.026 0.000 0.807 152 E CB -0.164 29.540 29.700 0.007 0.000 0.761 152 E HN 0.478 nan 8.360 nan 0.000 0.454 153 D N -1.062 119.328 120.400 -0.017 0.000 2.289 153 D HA -0.066 4.586 4.640 0.019 0.000 0.207 153 D C 1.314 177.621 176.300 0.013 0.000 0.966 153 D CA 0.743 54.758 54.000 0.025 0.000 0.868 153 D CB 0.208 41.074 40.800 0.110 0.000 0.943 153 D HN 0.210 nan 8.370 nan 0.000 0.514 154 Y N 0.040 120.160 120.300 -0.300 0.000 2.912 154 Y HA 0.367 4.928 4.550 0.020 0.000 0.250 154 Y C 2.034 177.698 175.900 -0.392 0.000 1.073 154 Y CA 0.562 58.443 58.100 -0.365 0.000 1.275 154 Y CB -0.217 37.943 38.460 -0.501 0.000 1.470 154 Y HN -0.143 nan 8.280 nan 0.000 0.447 155 A N 0.999 123.548 122.820 -0.452 0.000 1.940 155 A HA -0.168 4.164 4.320 0.019 0.000 0.219 155 A C 1.926 179.471 177.584 -0.065 0.000 1.176 155 A CA 2.191 54.115 52.037 -0.188 0.000 0.631 155 A CB -0.495 18.401 19.000 -0.174 0.000 0.814 155 A HN 0.590 nan 8.150 nan 0.000 0.446 156 E N -0.860 119.283 120.200 -0.096 0.000 2.033 156 E HA -0.074 4.288 4.350 0.019 0.000 0.189 156 E C -0.282 176.289 176.600 -0.050 0.000 0.979 156 E CA 1.259 57.627 56.400 -0.054 0.000 0.802 156 E CB -1.423 28.248 29.700 -0.048 0.000 0.763 156 E HN 0.443 nan 8.360 nan 0.000 0.449 157 P HA -0.114 nan 4.420 nan 0.000 0.218 157 P C 1.350 178.629 177.300 -0.035 0.000 1.149 157 P CA 0.781 63.848 63.100 -0.055 0.000 0.817 157 P CB -0.135 31.524 31.700 -0.068 0.000 0.785 158 F N 1.546 121.313 119.950 -0.305 0.000 2.026 158 F HA -0.110 4.429 4.527 0.020 0.000 0.296 158 F C -0.912 174.820 175.800 -0.114 0.000 1.133 158 F CA 1.666 59.483 58.000 -0.305 0.000 1.188 158 F CB -1.883 36.798 39.000 -0.532 0.000 0.968 158 F HN 0.005 nan 8.300 nan 0.000 0.476 159 P HA -0.153 nan 4.420 nan 0.000 0.217 159 P C 2.267 179.513 177.300 -0.089 0.000 1.150 159 P CA 1.727 64.721 63.100 -0.176 0.000 0.832 159 P CB -0.122 31.553 31.700 -0.042 0.000 0.787 160 I N -0.938 119.604 120.570 -0.046 0.000 2.394 160 I HA -0.187 3.994 4.170 0.019 0.000 0.251 160 I C 2.217 178.361 176.117 0.046 0.000 1.136 160 I CA 1.248 62.553 61.300 0.008 0.000 1.425 160 I CB 0.049 38.038 38.000 -0.018 0.000 1.079 160 I HN -0.187 nan 8.210 nan 0.000 0.425 161 R N 0.282 120.773 120.500 -0.015 0.000 2.115 161 R HA -0.047 4.305 4.340 0.019 0.000 0.226 161 R C 2.201 178.476 176.300 -0.041 0.000 1.100 161 R CA 1.213 57.306 56.100 -0.011 0.000 0.980 161 R CB -0.145 30.148 30.300 -0.011 0.000 0.875 161 R HN 0.411 nan 8.270 nan 0.000 0.445 162 I N -0.133 120.368 120.570 -0.114 0.000 2.353 162 I HA -0.251 3.931 4.170 0.019 0.000 0.248 162 I C 2.051 178.140 176.117 -0.047 0.000 1.119 162 I CA 0.971 62.186 61.300 -0.141 0.000 1.417 162 I CB -0.171 37.656 38.000 -0.290 0.000 1.078 162 I HN 0.083 nan 8.210 nan 0.000 0.421 163 F N 1.526 121.414 119.950 -0.104 0.000 2.134 163 F HA -0.250 4.290 4.527 0.021 0.000 0.299 163 F C 2.476 178.256 175.800 -0.034 0.000 1.097 163 F CA 1.570 59.533 58.000 -0.062 0.000 1.264 163 F CB -0.100 38.867 39.000 -0.054 0.000 1.001 163 F HN -0.072 nan 8.300 nan 0.000 0.479 164 M N -0.116 119.488 119.600 0.007 0.000 2.149 164 M HA -0.153 4.339 4.480 0.019 0.000 0.261 164 M C 2.275 178.496 176.300 -0.133 0.000 1.064 164 M CA 1.320 56.589 55.300 -0.052 0.000 1.102 164 M CB -1.748 30.878 32.600 0.044 0.000 1.369 164 M HN 0.391 nan 8.290 nan 0.000 0.408 165 L N 0.473 121.630 121.223 -0.110 0.000 2.017 165 L HA -0.132 4.219 4.340 0.019 0.000 0.208 165 L C 2.272 179.054 176.870 -0.148 0.000 1.073 165 L CA 1.555 56.335 54.840 -0.100 0.000 0.745 165 L CB -1.004 41.011 42.059 -0.073 0.000 0.894 165 L HN 0.199 nan 8.230 nan 0.000 0.432 166 L N 0.236 121.335 121.223 -0.207 0.000 2.017 166 L HA -0.063 4.288 4.340 0.019 0.000 0.208 166 L C 2.276 178.965 176.870 -0.302 0.000 1.073 166 L CA 2.124 56.824 54.840 -0.234 0.000 0.745 166 L CB -0.903 41.009 42.059 -0.245 0.000 0.894 166 L HN 0.344 nan 8.230 nan 0.000 0.432 167 A N -1.265 121.257 122.820 -0.496 0.000 2.251 167 A HA 0.399 4.730 4.320 0.019 0.000 0.209 167 A C 1.487 178.934 177.584 -0.229 0.000 1.187 167 A CA 0.462 52.233 52.037 -0.443 0.000 0.823 167 A CB -0.981 17.547 19.000 -0.785 0.000 0.846 167 A HN 0.742 nan 8.150 nan 0.000 0.486 168 G N -0.282 108.414 108.800 -0.175 0.000 2.323 168 G HA2 -0.219 3.752 3.960 0.019 0.000 0.292 168 G HA3 -0.219 3.752 3.960 0.019 0.000 0.292 168 G C -0.113 174.752 174.900 -0.059 0.000 1.040 168 G CA 0.632 45.674 45.100 -0.096 0.000 0.942 168 G HN 0.492 nan 8.290 nan 0.000 0.506 169 L N 0.546 121.743 121.223 -0.043 0.000 2.331 169 L HA 0.580 4.932 4.340 0.019 0.000 0.275 169 L C -1.433 175.466 176.870 0.049 0.000 1.022 169 L CA -2.477 52.385 54.840 0.036 0.000 0.812 169 L CB 1.762 43.897 42.059 0.126 0.000 1.257 169 L HN 0.002 nan 8.230 nan 0.000 0.435 170 P HA 0.011 nan 4.420 nan 0.000 0.271 170 P C 0.098 177.438 177.300 0.067 0.000 1.216 170 P CA -0.211 62.925 63.100 0.059 0.000 0.776 170 P CB 1.131 32.868 31.700 0.062 0.000 0.881 171 E N 2.434 122.661 120.200 0.045 0.000 2.118 171 E HA -0.237 4.125 4.350 0.019 0.000 0.195 171 E C 1.456 178.082 176.600 0.044 0.000 0.992 171 E CA 1.485 57.910 56.400 0.040 0.000 0.804 171 E CB 0.025 29.742 29.700 0.028 0.000 0.741 171 E HN 0.615 nan 8.360 nan 0.000 0.458 172 E N -0.058 120.169 120.200 0.045 0.000 2.333 172 E HA -0.202 4.160 4.350 0.019 0.000 0.198 172 E C 1.017 177.650 176.600 0.056 0.000 1.007 172 E CA 1.239 57.665 56.400 0.043 0.000 0.845 172 E CB -0.050 29.673 29.700 0.039 0.000 0.766 172 E HN 0.230 nan 8.360 nan 0.000 0.507 173 D N 0.691 121.138 120.400 0.078 0.000 2.349 173 D HA 0.089 4.741 4.640 0.019 0.000 0.215 173 D C 1.801 178.121 176.300 0.034 0.000 1.016 173 D CA 0.176 54.225 54.000 0.082 0.000 0.870 173 D CB 0.038 40.934 40.800 0.160 0.000 0.917 173 D HN 0.298 nan 8.370 nan 0.000 0.524 174 I N 1.464 122.057 120.570 0.038 0.000 2.127 174 I HA -0.231 3.951 4.170 0.019 0.000 0.241 174 I C -0.566 175.558 176.117 0.011 0.000 1.075 174 I CA 1.341 62.652 61.300 0.020 0.000 1.334 174 I CB -1.344 36.671 38.000 0.025 0.000 1.040 174 I HN 0.000 nan 8.210 nan 0.000 0.405 175 P HA -0.211 nan 4.420 nan 0.000 0.216 175 P C 1.497 178.843 177.300 0.076 0.000 1.153 175 P CA 1.652 64.779 63.100 0.044 0.000 0.858 175 P CB -0.061 31.662 31.700 0.039 0.000 0.789 176 H N -1.012 118.039 119.070 -0.032 0.000 2.363 176 H HA -0.043 4.524 4.556 0.019 0.000 0.301 176 H C 1.751 177.046 175.328 -0.056 0.000 1.074 176 H CA 1.082 57.109 56.048 -0.034 0.000 1.354 176 H CB -0.926 28.792 29.762 -0.073 0.000 1.397 176 H HN -0.128 nan 8.280 nan 0.000 0.516 177 L N 0.617 121.706 121.223 -0.223 0.000 2.083 177 L HA -0.062 4.289 4.340 0.019 0.000 0.209 177 L C 2.221 178.954 176.870 -0.228 0.000 1.083 177 L CA 1.767 56.409 54.840 -0.330 0.000 0.752 177 L CB -0.698 41.191 42.059 -0.284 0.000 0.899 177 L HN 0.151 nan 8.230 nan 0.000 0.433 178 K N -1.427 118.899 120.400 -0.122 0.000 2.057 178 K HA -0.264 4.068 4.320 0.019 0.000 0.207 178 K C 2.179 178.726 176.600 -0.088 0.000 1.049 178 K CA 1.744 57.978 56.287 -0.087 0.000 0.931 178 K CB -0.769 31.713 32.500 -0.029 0.000 0.714 178 K HN 0.397 nan 8.250 nan 0.000 0.440 179 Y N 0.748 120.950 120.300 -0.163 0.000 2.145 179 Y HA -0.132 4.429 4.550 0.019 0.000 0.286 179 Y C 1.641 177.423 175.900 -0.196 0.000 1.145 179 Y CA 1.803 59.814 58.100 -0.148 0.000 1.148 179 Y CB -0.163 38.228 38.460 -0.115 0.000 0.981 179 Y HN 0.006 nan 8.280 nan 0.000 0.507 180 L N -0.531 120.520 121.223 -0.287 0.000 2.042 180 L HA -0.249 4.102 4.340 0.019 0.000 0.210 180 L C 2.571 179.247 176.870 -0.323 0.000 1.076 180 L CA 2.082 56.717 54.840 -0.342 0.000 0.749 180 L CB -1.248 40.590 42.059 -0.367 0.000 0.893 180 L HN 0.383 nan 8.230 nan 0.000 0.432 181 T N -4.295 110.097 114.554 -0.270 0.000 2.821 181 T HA -0.156 4.205 4.350 0.019 0.000 0.267 181 T C 1.500 176.086 174.700 -0.191 0.000 1.046 181 T CA 1.163 63.137 62.100 -0.211 0.000 1.139 181 T CB -0.329 68.425 68.868 -0.191 0.000 0.871 181 T HN 0.167 nan 8.240 nan 0.000 0.454 182 D N 1.272 121.531 120.400 -0.235 0.000 2.144 182 D HA -0.069 4.583 4.640 0.019 0.000 0.199 182 D C 2.403 178.553 176.300 -0.250 0.000 0.984 182 D CA 0.875 54.743 54.000 -0.220 0.000 0.834 182 D CB -0.224 40.431 40.800 -0.241 0.000 0.955 182 D HN 0.354 nan 8.370 nan 0.000 0.465 183 Q N -0.450 119.127 119.800 -0.371 0.000 2.291 183 Q HA 0.038 4.390 4.340 0.019 0.000 0.205 183 Q C 2.117 178.028 176.000 -0.149 0.000 0.970 183 Q CA 0.484 56.103 55.803 -0.307 0.000 0.876 183 Q CB -0.226 28.272 28.738 -0.399 0.000 0.935 183 Q HN 0.453 nan 8.270 nan 0.000 0.455 184 M N -0.242 119.279 119.600 -0.131 0.000 2.349 184 M HA -0.060 4.432 4.480 0.019 0.000 0.266 184 M C 1.518 177.925 176.300 0.178 0.000 1.076 184 M CA 1.664 56.981 55.300 0.030 0.000 1.126 184 M CB 0.093 32.661 32.600 -0.053 0.000 1.392 184 M HN 0.217 nan 8.290 nan 0.000 0.440 185 T N -3.684 110.894 114.554 0.041 0.000 2.975 185 T HA 0.255 4.617 4.350 0.019 0.000 0.261 185 T C 0.905 175.597 174.700 -0.014 0.000 0.984 185 T CA -0.401 61.713 62.100 0.023 0.000 0.911 185 T CB 0.396 69.275 68.868 0.018 0.000 1.127 185 T HN 0.241 nan 8.240 nan 0.000 0.514 186 R N 2.169 122.644 120.500 -0.041 0.000 2.570 186 R HA 0.282 4.633 4.340 0.019 0.000 0.246 186 R C -2.945 173.312 176.300 -0.072 0.000 1.417 186 R CA -1.367 54.705 56.100 -0.048 0.000 1.525 186 R CB 1.155 31.428 30.300 -0.045 0.000 1.403 186 R HN 0.260 nan 8.270 nan 0.000 0.754 187 P HA 0.004 nan 4.420 nan 0.000 0.265 187 P C -0.490 176.784 177.300 -0.044 0.000 1.193 187 P CA 0.315 63.372 63.100 -0.072 0.000 0.765 187 P CB 1.056 32.733 31.700 -0.040 0.000 0.823 188 D N 1.307 121.687 120.400 -0.034 0.000 2.360 188 D HA 0.159 4.811 4.640 0.019 0.000 0.210 188 D C 1.410 177.723 176.300 0.021 0.000 1.047 188 D CA 0.472 54.477 54.000 0.009 0.000 0.854 188 D CB -0.116 40.716 40.800 0.053 0.000 0.936 188 D HN 0.591 nan 8.370 nan 0.000 0.514 189 G N -0.462 108.346 108.800 0.014 0.000 2.253 189 G HA2 -0.310 3.661 3.960 0.019 0.000 0.209 189 G HA3 -0.310 3.661 3.960 0.019 0.000 0.209 189 G C 1.381 176.302 174.900 0.035 0.000 0.997 189 G CA 0.237 45.348 45.100 0.019 0.000 0.640 189 G HN 0.240 nan 8.290 nan 0.000 0.496 190 S N 0.146 115.886 115.700 0.067 0.000 2.399 190 S HA 0.249 4.731 4.470 0.019 0.000 0.231 190 S C 1.006 175.650 174.600 0.073 0.000 1.022 190 S CA 1.425 59.681 58.200 0.093 0.000 0.983 190 S CB -0.112 63.201 63.200 0.187 0.000 0.803 190 S HN 0.614 nan 8.310 nan 0.000 0.480 191 M N 0.593 120.219 119.600 0.044 0.000 2.501 191 M HA 0.286 4.777 4.480 0.019 0.000 0.293 191 M C -0.286 176.010 176.300 -0.007 0.000 1.192 191 M CA -0.587 54.721 55.300 0.014 0.000 0.886 191 M CB 2.368 34.965 32.600 -0.004 0.000 1.710 191 M HN 0.008 nan 8.290 nan 0.000 0.457 192 T N -1.715 112.839 114.554 -0.001 0.000 2.847 192 T HA 0.343 4.705 4.350 0.019 0.000 0.279 192 T C 0.674 175.387 174.700 0.022 0.000 0.984 192 T CA -0.520 61.595 62.100 0.025 0.000 0.988 192 T CB 0.925 69.813 68.868 0.034 0.000 1.040 192 T HN 0.581 nan 8.240 nan 0.000 0.528 193 F N 1.413 121.321 119.950 -0.071 0.000 2.126 193 F HA 0.001 4.533 4.527 0.009 0.000 0.299 193 F C 2.595 178.330 175.800 -0.108 0.000 1.096 193 F CA 1.941 59.886 58.000 -0.092 0.000 1.255 193 F CB -0.929 38.021 39.000 -0.084 0.000 0.997 193 F HN 0.749 nan 8.300 nan 0.000 0.479 194 A N -0.031 122.822 122.820 0.054 0.000 1.902 194 A HA -0.219 4.113 4.320 0.019 0.000 0.217 194 A C 2.104 179.609 177.584 -0.131 0.000 1.181 194 A CA 1.957 53.973 52.037 -0.036 0.000 0.623 194 A CB -0.875 18.151 19.000 0.043 0.000 0.818 194 A HN 0.570 nan 8.150 nan 0.000 0.443 195 E N -0.344 119.801 120.200 -0.092 0.000 2.072 195 E HA -0.063 4.298 4.350 0.019 0.000 0.191 195 E C 2.312 178.827 176.600 -0.142 0.000 0.985 195 E CA 0.872 57.223 56.400 -0.081 0.000 0.801 195 E CB -0.271 29.410 29.700 -0.032 0.000 0.750 195 E HN 0.622 nan 8.360 nan 0.000 0.452 196 A N 1.771 124.458 122.820 -0.223 0.000 1.898 196 A HA -0.211 4.121 4.320 0.019 0.000 0.216 196 A C 2.075 179.424 177.584 -0.390 0.000 1.181 196 A CA 1.485 53.350 52.037 -0.287 0.000 0.620 196 A CB -0.339 18.454 19.000 -0.345 0.000 0.819 196 A HN 0.051 nan 8.150 nan 0.000 0.442 197 K N -0.553 119.505 120.400 -0.570 0.000 2.026 197 K HA -0.176 4.156 4.320 0.019 0.000 0.208 197 K C 1.794 177.999 176.600 -0.659 0.000 1.048 197 K CA 1.531 57.391 56.287 -0.713 0.000 0.929 197 K CB -0.117 31.887 32.500 -0.827 0.000 0.713 197 K HN 0.345 nan 8.250 nan 0.000 0.439 198 E N 0.275 120.264 120.200 -0.352 0.000 2.150 198 E HA -0.131 4.231 4.350 0.019 0.000 0.193 198 E C 1.876 178.451 176.600 -0.041 0.000 0.985 198 E CA 1.044 57.369 56.400 -0.125 0.000 0.814 198 E CB -0.165 29.522 29.700 -0.021 0.000 0.752 198 E HN 0.423 nan 8.360 nan 0.000 0.466 199 A N 1.117 123.892 122.820 -0.075 0.000 1.933 199 A HA -0.145 4.187 4.320 0.019 0.000 0.218 199 A C 2.226 179.832 177.584 0.036 0.000 1.175 199 A CA 1.124 53.167 52.037 0.011 0.000 0.628 199 A CB -0.490 18.508 19.000 -0.004 0.000 0.814 199 A HN 0.246 nan 8.150 nan 0.000 0.444 200 L N -1.541 119.634 121.223 -0.081 0.000 2.056 200 L HA -0.106 4.246 4.340 0.019 0.000 0.207 200 L C 2.237 179.230 176.870 0.205 0.000 1.078 200 L CA 1.854 56.686 54.840 -0.013 0.000 0.749 200 L CB -0.795 41.170 42.059 -0.156 0.000 0.901 200 L HN 0.439 nan 8.230 nan 0.000 0.433 201 Y N 0.117 120.468 120.300 0.085 0.000 2.242 201 Y HA -0.170 4.389 4.550 0.015 0.000 0.291 201 Y C 2.460 178.413 175.900 0.088 0.000 1.137 201 Y CA 0.922 59.071 58.100 0.083 0.000 1.181 201 Y CB -1.093 37.400 38.460 0.054 0.000 0.989 201 Y HN 0.307 nan 8.280 nan 0.000 0.527 202 D N -1.408 119.144 120.400 0.253 0.000 2.218 202 D HA -0.202 4.449 4.640 0.019 0.000 0.204 202 D C 1.971 178.389 176.300 0.197 0.000 0.976 202 D CA 1.105 55.215 54.000 0.183 0.000 0.853 202 D CB -0.491 40.400 40.800 0.152 0.000 0.939 202 D HN 0.423 nan 8.370 nan 0.000 0.481 203 Y N 0.938 121.306 120.300 0.115 0.000 2.231 203 Y HA 0.024 4.585 4.550 0.018 0.000 0.294 203 Y C 2.097 178.058 175.900 0.102 0.000 1.120 203 Y CA 0.972 59.137 58.100 0.108 0.000 1.141 203 Y CB -0.246 38.285 38.460 0.118 0.000 1.022 203 Y HN -0.149 nan 8.280 nan 0.000 0.523 204 L N -0.315 120.998 121.223 0.149 0.000 2.072 204 L HA -0.170 4.181 4.340 0.019 0.000 0.205 204 L C 2.371 179.234 176.870 -0.013 0.000 1.079 204 L CA 1.146 56.014 54.840 0.046 0.000 0.752 204 L CB -0.574 41.604 42.059 0.199 0.000 0.906 204 L HN 0.254 nan 8.230 nan 0.000 0.436 205 I N 0.169 120.756 120.570 0.028 0.000 2.113 205 I HA -0.265 3.916 4.170 0.019 0.000 0.242 205 I C -0.288 175.811 176.117 -0.031 0.000 1.064 205 I CA 1.810 63.108 61.300 -0.004 0.000 1.320 205 I CB -1.468 36.541 38.000 0.013 0.000 1.028 205 I HN 0.210 nan 8.210 nan 0.000 0.406 206 P HA -0.144 nan 4.420 nan 0.000 0.216 206 P C 1.808 179.061 177.300 -0.078 0.000 1.150 206 P CA 1.551 64.616 63.100 -0.057 0.000 0.837 206 P CB -0.021 31.641 31.700 -0.064 0.000 0.786 207 I N -1.583 118.913 120.570 -0.124 0.000 2.252 207 I HA -0.196 3.986 4.170 0.019 0.000 0.245 207 I C 2.256 178.330 176.117 -0.071 0.000 1.102 207 I CA 1.287 62.515 61.300 -0.121 0.000 1.385 207 I CB -0.588 37.300 38.000 -0.188 0.000 1.064 207 I HN -0.120 nan 8.210 nan 0.000 0.414 208 I N 0.641 121.179 120.570 -0.054 0.000 2.179 208 I HA -0.244 3.938 4.170 0.019 0.000 0.242 208 I C 2.612 178.712 176.117 -0.029 0.000 1.088 208 I CA 1.303 62.584 61.300 -0.032 0.000 1.357 208 I CB -0.380 37.607 38.000 -0.021 0.000 1.051 208 I HN 0.227 nan 8.210 nan 0.000 0.409 209 E N 0.382 120.564 120.200 -0.030 0.000 2.110 209 E HA -0.288 4.074 4.350 0.019 0.000 0.193 209 E C 2.028 178.613 176.600 -0.025 0.000 0.988 209 E CA 1.165 57.550 56.400 -0.024 0.000 0.804 209 E CB -0.354 29.333 29.700 -0.022 0.000 0.745 209 E HN 0.592 nan 8.360 nan 0.000 0.458 210 Q N 0.797 120.578 119.800 -0.032 0.000 2.119 210 Q HA -0.086 4.265 4.340 0.019 0.000 0.201 210 Q C 1.944 177.926 176.000 -0.029 0.000 0.972 210 Q CA 0.979 56.764 55.803 -0.031 0.000 0.847 210 Q CB 0.120 28.836 28.738 -0.037 0.000 0.903 210 Q HN 0.113 nan 8.270 nan 0.000 0.433 211 R N -0.314 120.167 120.500 -0.032 0.000 2.307 211 R HA 0.017 4.368 4.340 0.019 0.000 0.199 211 R C 2.176 178.462 176.300 -0.024 0.000 1.000 211 R CA 0.357 56.440 56.100 -0.030 0.000 1.023 211 R CB -0.021 30.258 30.300 -0.035 0.000 0.908 211 R HN 0.174 nan 8.270 nan 0.000 0.473 212 R N 0.628 121.115 120.500 -0.021 0.000 2.093 212 R HA -0.071 4.281 4.340 0.019 0.000 0.224 212 R C 1.510 177.800 176.300 -0.016 0.000 1.101 212 R CA 1.039 57.129 56.100 -0.017 0.000 0.979 212 R CB 0.321 30.612 30.300 -0.015 0.000 0.877 212 R HN 0.121 nan 8.270 nan 0.000 0.441 213 Q N 0.171 119.961 119.800 -0.017 0.000 2.204 213 Q HA 0.014 4.365 4.340 0.019 0.000 0.198 213 Q C 0.346 176.336 176.000 -0.016 0.000 0.946 213 Q CA 0.990 56.784 55.803 -0.015 0.000 0.859 213 Q CB 0.346 29.075 28.738 -0.015 0.000 0.946 213 Q HN 0.082 nan 8.270 nan 0.000 0.474 214 K N 1.662 122.051 120.400 -0.018 0.000 2.753 214 K HA 0.246 4.577 4.320 0.019 0.000 0.185 214 K C -2.605 173.982 176.600 -0.021 0.000 1.071 214 K CA -1.626 54.650 56.287 -0.019 0.000 0.999 214 K CB 1.261 33.750 32.500 -0.018 0.000 1.244 214 K HN -0.075 nan 8.250 nan 0.000 0.594 215 P HA 0.156 nan 4.420 nan 0.000 0.272 215 P C -0.159 177.126 177.300 -0.024 0.000 1.223 215 P CA -0.050 63.036 63.100 -0.023 0.000 0.784 215 P CB 1.644 33.331 31.700 -0.021 0.000 0.923 216 G N 0.056 108.839 108.800 -0.028 0.000 3.122 216 G HA2 0.475 4.447 3.960 0.019 0.000 0.180 216 G HA3 0.475 4.447 3.960 0.019 0.000 0.180 216 G C 0.369 175.251 174.900 -0.031 0.000 1.279 216 G CA -0.104 44.978 45.100 -0.029 0.000 0.987 216 G HN 0.493 nan 8.290 nan 0.000 0.589 217 T N -1.364 113.170 114.554 -0.034 0.000 3.085 217 T HA 0.204 4.565 4.350 0.019 0.000 0.264 217 T C 0.400 175.074 174.700 -0.044 0.000 1.019 217 T CA 0.335 62.414 62.100 -0.035 0.000 0.910 217 T CB -0.262 68.588 68.868 -0.031 0.000 1.059 217 T HN 0.573 nan 8.240 nan 0.000 0.542 218 D N 1.051 121.418 120.400 -0.054 0.000 2.398 218 D HA 0.340 4.991 4.640 0.019 0.000 0.247 218 D C 1.482 177.737 176.300 -0.075 0.000 1.227 218 D CA -0.134 53.821 54.000 -0.075 0.000 0.980 218 D CB 1.348 42.095 40.800 -0.089 0.000 1.106 218 D HN 0.095 nan 8.370 nan 0.000 0.493 219 A N 0.830 123.588 122.820 -0.103 0.000 1.908 219 A HA -0.151 4.181 4.320 0.019 0.000 0.218 219 A C 2.402 179.955 177.584 -0.052 0.000 1.181 219 A CA 1.195 53.182 52.037 -0.083 0.000 0.627 219 A CB -0.797 18.128 19.000 -0.124 0.000 0.818 219 A HN 0.660 nan 8.150 nan 0.000 0.445 220 I N -0.473 120.058 120.570 -0.065 0.000 2.252 220 I HA -0.203 3.979 4.170 0.019 0.000 0.245 220 I C 2.651 178.753 176.117 -0.025 0.000 1.102 220 I CA 1.342 62.624 61.300 -0.030 0.000 1.385 220 I CB -0.334 37.646 38.000 -0.034 0.000 1.064 220 I HN 0.224 nan 8.210 nan 0.000 0.414 221 S N 0.871 116.550 115.700 -0.036 0.000 2.368 221 S HA -0.112 4.370 4.470 0.019 0.000 0.225 221 S C 2.001 176.588 174.600 -0.022 0.000 1.030 221 S CA 1.092 59.274 58.200 -0.029 0.000 0.999 221 S CB -0.138 63.042 63.200 -0.034 0.000 0.844 221 S HN 0.262 nan 8.310 nan 0.000 0.459 222 I N 1.256 121.812 120.570 -0.023 0.000 2.179 222 I HA -0.086 4.096 4.170 0.019 0.000 0.242 222 I C 2.308 178.422 176.117 -0.005 0.000 1.088 222 I CA 1.047 62.337 61.300 -0.016 0.000 1.357 222 I CB -1.626 36.364 38.000 -0.018 0.000 1.051 222 I HN 0.151 nan 8.210 nan 0.000 0.409 223 V N 1.455 121.371 119.914 0.003 0.000 2.358 223 V HA -0.213 3.919 4.120 0.019 0.000 0.246 223 V C 2.837 178.942 176.094 0.018 0.000 1.047 223 V CA 1.714 64.027 62.300 0.022 0.000 1.035 223 V CB -1.127 30.718 31.823 0.037 0.000 0.658 223 V HN 0.453 nan 8.190 nan 0.000 0.452 224 A N 0.290 123.113 122.820 0.006 0.000 1.972 224 A HA -0.222 4.110 4.320 0.019 0.000 0.219 224 A C 1.802 179.385 177.584 -0.003 0.000 1.169 224 A CA 2.225 54.263 52.037 0.001 0.000 0.635 224 A CB -0.653 18.342 19.000 -0.009 0.000 0.810 224 A HN 0.672 nan 8.150 nan 0.000 0.446 225 N N -0.592 118.104 118.700 -0.007 0.000 2.235 225 N HA 0.284 5.035 4.740 0.019 0.000 0.209 225 N C 0.725 176.227 175.510 -0.013 0.000 1.122 225 N CA 0.392 53.435 53.050 -0.011 0.000 0.845 225 N CB 0.465 38.943 38.487 -0.015 0.000 1.004 225 N HN 0.433 nan 8.380 nan 0.000 0.499 226 G N -0.221 108.574 108.800 -0.009 0.000 2.606 226 G HA2 0.214 4.186 3.960 0.019 0.000 0.252 226 G HA3 0.214 4.186 3.960 0.019 0.000 0.252 226 G C -0.325 174.557 174.900 -0.030 0.000 1.206 226 G CA -0.284 44.805 45.100 -0.018 0.000 0.861 226 G HN 0.010 nan 8.290 nan 0.000 0.561 227 Q N -0.744 119.024 119.800 -0.054 0.000 2.353 227 Q HA 0.503 4.854 4.340 0.019 0.000 0.268 227 Q C -1.083 174.842 176.000 -0.124 0.000 1.045 227 Q CA -0.626 55.136 55.803 -0.069 0.000 0.811 227 Q CB 2.553 31.255 28.738 -0.060 0.000 1.305 227 Q HN 0.256 nan 8.270 nan 0.000 0.447 228 V N 3.449 123.281 119.914 -0.137 0.000 2.443 228 V HA 0.266 4.398 4.120 0.019 0.000 0.293 228 V C -0.105 175.897 176.094 -0.152 0.000 1.021 228 V CA -0.853 61.306 62.300 -0.234 0.000 0.848 228 V CB 1.460 33.087 31.823 -0.328 0.000 0.998 228 V HN 0.827 nan 8.190 nan 0.000 0.424 229 N N 4.159 122.769 118.700 -0.150 0.000 2.738 229 N HA -0.217 4.535 4.740 0.019 0.000 0.249 229 N C 1.202 176.675 175.510 -0.062 0.000 1.047 229 N CA 1.507 54.501 53.050 -0.093 0.000 0.707 229 N CB -1.021 37.422 38.487 -0.073 0.000 0.937 229 N HN 1.545 nan 8.380 nan 0.000 0.545 230 G N -1.371 107.392 108.800 -0.062 0.000 2.267 230 G HA2 -0.397 3.575 3.960 0.019 0.000 0.257 230 G HA3 -0.397 3.575 3.960 0.019 0.000 0.257 230 G C 0.181 175.059 174.900 -0.037 0.000 0.998 230 G CA 1.140 46.214 45.100 -0.044 0.000 0.620 230 G HN 0.863 nan 8.290 nan 0.000 0.529 231 R N 0.006 120.483 120.500 -0.039 0.000 2.902 231 R HA 0.795 5.147 4.340 0.019 0.000 0.258 231 R C -3.224 173.058 176.300 -0.030 0.000 1.071 231 R CA -2.616 53.467 56.100 -0.028 0.000 1.024 231 R CB -0.175 30.115 30.300 -0.017 0.000 1.184 231 R HN 0.109 nan 8.270 nan 0.000 0.492 232 P HA 0.092 nan 4.420 nan 0.000 0.271 232 P C -0.283 177.015 177.300 -0.004 0.000 1.216 232 P CA -0.311 62.780 63.100 -0.015 0.000 0.776 232 P CB 0.499 32.193 31.700 -0.010 0.000 0.881 233 I N 2.387 122.958 120.570 0.003 0.000 2.710 233 I HA 0.007 4.188 4.170 0.019 0.000 0.286 233 I C 0.758 176.898 176.117 0.038 0.000 1.181 233 I CA 0.246 61.569 61.300 0.037 0.000 1.430 233 I CB 0.558 38.593 38.000 0.057 0.000 1.367 233 I HN 0.423 nan 8.210 nan 0.000 0.577 234 T N 2.529 117.115 114.554 0.054 0.000 2.828 234 T HA 0.168 4.530 4.350 0.019 0.000 0.290 234 T C 1.100 175.807 174.700 0.012 0.000 1.019 234 T CA -0.376 61.741 62.100 0.028 0.000 1.031 234 T CB 1.448 70.334 68.868 0.030 0.000 1.001 234 T HN 0.674 nan 8.240 nan 0.000 0.531 235 S N 0.325 116.019 115.700 -0.010 0.000 2.382 235 S HA -0.109 4.373 4.470 0.019 0.000 0.228 235 S C 1.665 176.222 174.600 -0.072 0.000 1.027 235 S CA 1.438 59.618 58.200 -0.034 0.000 0.991 235 S CB -0.615 62.565 63.200 -0.034 0.000 0.823 235 S HN 0.957 nan 8.310 nan 0.000 0.469 236 D N 1.044 121.402 120.400 -0.070 0.000 2.097 236 D HA -0.120 4.532 4.640 0.019 0.000 0.197 236 D C 1.927 178.156 176.300 -0.118 0.000 0.984 236 D CA 1.213 55.142 54.000 -0.119 0.000 0.826 236 D CB -0.044 40.713 40.800 -0.072 0.000 0.973 236 D HN 0.448 nan 8.370 nan 0.000 0.460 237 E N -0.098 120.078 120.200 -0.039 0.000 2.106 237 E HA -0.109 4.252 4.350 0.019 0.000 0.192 237 E C 2.141 178.739 176.600 -0.003 0.000 0.984 237 E CA 0.878 57.269 56.400 -0.014 0.000 0.806 237 E CB -0.145 29.650 29.700 0.158 0.000 0.750 237 E HN 0.361 nan 8.360 nan 0.000 0.458 238 A N 2.444 125.269 122.820 0.009 0.000 1.902 238 A HA -0.247 4.085 4.320 0.019 0.000 0.217 238 A C 2.117 179.688 177.584 -0.022 0.000 1.181 238 A CA 1.908 53.953 52.037 0.014 0.000 0.623 238 A CB -0.487 18.519 19.000 0.010 0.000 0.818 238 A HN 0.244 nan 8.150 nan 0.000 0.443 239 K N -0.497 119.843 120.400 -0.100 0.000 2.097 239 K HA -0.102 4.229 4.320 0.019 0.000 0.205 239 K C 1.950 178.496 176.600 -0.090 0.000 1.050 239 K CA 1.347 57.546 56.287 -0.147 0.000 0.938 239 K CB -0.292 31.970 32.500 -0.398 0.000 0.718 239 K HN 0.357 nan 8.250 nan 0.000 0.442 240 R N -0.057 120.369 120.500 -0.124 0.000 2.115 240 R HA 0.107 4.458 4.340 0.019 0.000 0.230 240 R C 2.469 178.803 176.300 0.056 0.000 1.111 240 R CA 1.233 57.386 56.100 0.088 0.000 0.976 240 R CB -0.143 30.170 30.300 0.022 0.000 0.870 240 R HN 0.257 nan 8.270 nan 0.000 0.445 241 M N -0.311 119.288 119.600 -0.002 0.000 2.160 241 M HA -0.139 4.353 4.480 0.019 0.000 0.264 241 M C 2.291 178.586 176.300 -0.008 0.000 1.073 241 M CA 1.301 56.604 55.300 0.005 0.000 1.142 241 M CB -0.301 32.333 32.600 0.056 0.000 1.358 241 M HN 0.282 nan 8.290 nan 0.000 0.422 242 C N 0.046 119.361 119.300 0.025 0.000 2.422 242 C HA -0.083 4.389 4.460 0.019 0.000 0.279 242 C C 2.779 177.755 174.990 -0.023 0.000 1.305 242 C CA 1.002 60.061 59.018 0.069 0.000 1.757 242 C CB -1.826 25.985 27.740 0.118 0.000 1.962 242 C HN 0.732 nan 8.230 nan 0.000 0.499 243 G N 0.230 108.962 108.800 -0.113 0.000 2.418 243 G HA2 -0.195 3.776 3.960 0.019 0.000 0.217 243 G HA3 -0.195 3.776 3.960 0.019 0.000 0.217 243 G C 1.502 175.863 174.900 -0.899 0.000 1.158 243 G CA 0.858 45.699 45.100 -0.431 0.000 0.771 243 G HN 0.458 nan 8.290 nan 0.000 0.545 244 L N 0.424 121.172 121.223 -0.791 0.000 2.109 244 L HA 0.214 4.566 4.340 0.019 0.000 0.207 244 L C 2.630 179.358 176.870 -0.236 0.000 1.086 244 L CA 1.123 55.645 54.840 -0.531 0.000 0.760 244 L CB -0.375 41.577 42.059 -0.179 0.000 0.910 244 L HN 0.188 nan 8.230 nan 0.000 0.437 245 L N -1.254 119.893 121.223 -0.127 0.000 2.191 245 L HA -0.197 4.155 4.340 0.019 0.000 0.212 245 L C 2.330 179.161 176.870 -0.066 0.000 1.103 245 L CA 0.770 55.619 54.840 0.015 0.000 0.769 245 L CB -0.559 41.594 42.059 0.157 0.000 0.908 245 L HN 0.377 nan 8.230 nan 0.000 0.438 246 L N -0.121 120.884 121.223 -0.363 0.000 2.034 246 L HA -0.077 4.275 4.340 0.019 0.000 0.203 246 L C 2.484 179.056 176.870 -0.497 0.000 1.074 246 L CA 1.881 56.186 54.840 -0.892 0.000 0.748 246 L CB -0.551 40.910 42.059 -0.996 0.000 0.905 246 L HN 0.110 nan 8.230 nan 0.000 0.439 247 V N -1.843 117.855 119.914 -0.360 0.000 2.515 247 V HA 0.027 4.159 4.120 0.019 0.000 0.250 247 V C 2.349 178.399 176.094 -0.073 0.000 1.058 247 V CA 1.502 63.694 62.300 -0.180 0.000 1.064 247 V CB -2.089 29.693 31.823 -0.069 0.000 0.675 247 V HN 0.452 nan 8.190 nan 0.000 0.461 248 G N 0.810 109.573 108.800 -0.061 0.000 2.450 248 G HA2 -0.070 3.902 3.960 0.019 0.000 0.220 248 G HA3 -0.070 3.902 3.960 0.019 0.000 0.220 248 G C 1.344 176.261 174.900 0.029 0.000 1.130 248 G CA 0.794 45.906 45.100 0.021 0.000 0.760 248 G HN 0.892 nan 8.290 nan 0.000 0.557 249 G N -0.543 108.256 108.800 -0.002 0.000 3.434 249 G HA2 0.439 4.411 3.960 0.019 0.000 0.258 249 G HA3 0.439 4.411 3.960 0.019 0.000 0.258 249 G C 1.150 176.056 174.900 0.010 0.000 1.128 249 G CA -0.246 44.869 45.100 0.024 0.000 0.792 249 G HN 0.362 nan 8.290 nan 0.000 0.539 250 L N -0.905 120.310 121.223 -0.014 0.000 2.370 250 L HA 0.219 4.571 4.340 0.019 0.000 0.191 250 L C 2.217 179.098 176.870 0.019 0.000 1.203 250 L CA 0.349 55.178 54.840 -0.019 0.000 0.825 250 L CB -0.463 41.555 42.059 -0.069 0.000 1.048 250 L HN -0.007 nan 8.230 nan 0.000 0.487 251 D N 0.231 120.641 120.400 0.016 0.000 2.158 251 D HA -0.190 4.462 4.640 0.019 0.000 0.197 251 D C 2.087 178.425 176.300 0.064 0.000 0.995 251 D CA 2.018 56.035 54.000 0.029 0.000 0.846 251 D CB 0.094 40.909 40.800 0.026 0.000 0.941 251 D HN 0.413 nan 8.370 nan 0.000 0.456 252 T N -2.151 112.452 114.554 0.082 0.000 2.674 252 T HA -0.138 4.224 4.350 0.019 0.000 0.265 252 T C 2.173 176.981 174.700 0.180 0.000 1.039 252 T CA 1.553 63.724 62.100 0.117 0.000 1.150 252 T CB -0.896 68.034 68.868 0.103 0.000 0.864 252 T HN -0.009 nan 8.240 nan 0.000 0.427 253 V N 1.410 121.426 119.914 0.170 0.000 2.358 253 V HA -0.112 4.020 4.120 0.019 0.000 0.246 253 V C 2.969 179.203 176.094 0.233 0.000 1.047 253 V CA 1.226 63.668 62.300 0.238 0.000 1.035 253 V CB -0.759 31.181 31.823 0.195 0.000 0.658 253 V HN 0.374 nan 8.190 nan 0.000 0.452 254 V N 1.055 121.052 119.914 0.140 0.000 2.255 254 V HA -0.284 3.848 4.120 0.019 0.000 0.247 254 V C 2.333 178.463 176.094 0.060 0.000 1.051 254 V CA 2.466 64.821 62.300 0.091 0.000 1.018 254 V CB -0.902 30.937 31.823 0.027 0.000 0.641 254 V HN 0.583 nan 8.190 nan 0.000 0.445 255 N N -0.404 118.312 118.700 0.027 0.000 2.188 255 N HA -0.124 4.628 4.740 0.019 0.000 0.184 255 N C 1.599 177.061 175.510 -0.080 0.000 1.018 255 N CA 1.348 54.326 53.050 -0.119 0.000 0.858 255 N CB -0.567 37.871 38.487 -0.081 0.000 0.989 255 N HN 0.516 nan 8.380 nan 0.000 0.426 256 F N 1.671 121.673 119.950 0.087 0.000 2.113 256 F HA 0.028 4.566 4.527 0.019 0.000 0.297 256 F C 1.942 177.828 175.800 0.143 0.000 1.103 256 F CA 0.971 59.088 58.000 0.195 0.000 1.248 256 F CB -0.336 38.747 39.000 0.140 0.000 0.999 256 F HN -0.075 nan 8.300 nan 0.000 0.475 257 L N -0.693 120.549 121.223 0.033 0.000 2.083 257 L HA -0.235 4.117 4.340 0.019 0.000 0.209 257 L C 2.488 179.305 176.870 -0.089 0.000 1.083 257 L CA 1.398 56.254 54.840 0.026 0.000 0.752 257 L CB -0.893 41.393 42.059 0.379 0.000 0.899 257 L HN 0.104 nan 8.230 nan 0.000 0.433 258 S N -0.468 115.211 115.700 -0.034 0.000 2.368 258 S HA -0.105 4.377 4.470 0.019 0.000 0.224 258 S C 1.770 176.159 174.600 -0.351 0.000 1.029 258 S CA 1.103 59.224 58.200 -0.132 0.000 0.988 258 S CB -0.291 62.826 63.200 -0.138 0.000 0.838 258 S HN 0.206 nan 8.310 nan 0.000 0.462 259 F N 2.291 121.995 119.950 -0.410 0.000 2.102 259 F HA -0.094 4.444 4.527 0.019 0.000 0.298 259 F C 2.789 178.042 175.800 -0.911 0.000 1.105 259 F CA 0.872 58.484 58.000 -0.647 0.000 1.239 259 F CB -1.058 37.562 39.000 -0.633 0.000 0.991 259 F HN 0.100 nan 8.300 nan 0.000 0.474 260 S N -0.418 114.899 115.700 -0.637 0.000 2.368 260 S HA -0.182 4.300 4.470 0.019 0.000 0.225 260 S C 2.093 176.492 174.600 -0.336 0.000 1.030 260 S CA 1.212 59.108 58.200 -0.506 0.000 0.999 260 S CB -0.248 62.649 63.200 -0.506 0.000 0.844 260 S HN 0.197 nan 8.310 nan 0.000 0.459 261 M N 1.134 120.433 119.600 -0.502 0.000 2.319 261 M HA 0.019 4.510 4.480 0.019 0.000 0.265 261 M C 2.166 178.269 176.300 -0.329 0.000 1.068 261 M CA 1.008 55.953 55.300 -0.591 0.000 1.118 261 M CB -1.100 30.664 32.600 -1.392 0.000 1.395 261 M HN 0.446 nan 8.290 nan 0.000 0.435 262 E N -0.020 120.008 120.200 -0.287 0.000 2.072 262 E HA -0.221 4.141 4.350 0.019 0.000 0.191 262 E C 1.971 178.508 176.600 -0.106 0.000 0.985 262 E CA 1.084 57.398 56.400 -0.143 0.000 0.801 262 E CB -0.160 29.496 29.700 -0.073 0.000 0.750 262 E HN 0.352 nan 8.360 nan 0.000 0.452 263 F N 1.469 121.253 119.950 -0.277 0.000 2.102 263 F HA -0.153 4.386 4.527 0.019 0.000 0.298 263 F C 1.932 177.663 175.800 -0.114 0.000 1.105 263 F CA 1.423 59.321 58.000 -0.170 0.000 1.239 263 F CB -0.288 38.611 39.000 -0.169 0.000 0.991 263 F HN -0.003 nan 8.300 nan 0.000 0.474 264 L N 0.053 121.146 121.223 -0.216 0.000 2.083 264 L HA -0.188 4.164 4.340 0.019 0.000 0.209 264 L C 2.784 179.385 176.870 -0.448 0.000 1.083 264 L CA 1.096 55.767 54.840 -0.281 0.000 0.752 264 L CB -1.201 40.862 42.059 0.007 0.000 0.899 264 L HN 0.286 nan 8.230 nan 0.000 0.433 265 A N 0.104 122.740 122.820 -0.306 0.000 1.972 265 A HA -0.184 4.147 4.320 0.019 0.000 0.219 265 A C 2.179 179.585 177.584 -0.297 0.000 1.169 265 A CA 1.483 53.321 52.037 -0.332 0.000 0.635 265 A CB -0.237 18.769 19.000 0.011 0.000 0.810 265 A HN 0.360 nan 8.150 nan 0.000 0.446 266 K N -0.101 120.126 120.400 -0.288 0.000 2.404 266 K HA 0.155 4.486 4.320 0.019 0.000 0.194 266 K C -0.355 176.052 176.600 -0.322 0.000 1.023 266 K CA 0.284 56.425 56.287 -0.244 0.000 1.094 266 K CB 0.422 32.819 32.500 -0.171 0.000 0.841 266 K HN 0.269 nan 8.250 nan 0.000 0.523 267 S N 1.729 117.152 115.700 -0.462 0.000 2.252 267 S HA 0.212 4.694 4.470 0.019 0.000 0.187 267 S C -2.294 172.166 174.600 -0.233 0.000 1.587 267 S CA -1.038 56.919 58.200 -0.404 0.000 1.215 267 S CB 1.376 64.070 63.200 -0.843 0.000 1.085 267 S HN -0.052 nan 8.310 nan 0.000 0.466 268 P HA -0.152 nan 4.420 nan 0.000 0.216 268 P C 1.255 178.516 177.300 -0.065 0.000 1.153 268 P CA 1.202 64.222 63.100 -0.133 0.000 0.858 268 P CB 0.223 31.861 31.700 -0.103 0.000 0.789 269 E N -1.753 118.422 120.200 -0.041 0.000 2.150 269 E HA -0.207 4.155 4.350 0.019 0.000 0.193 269 E C 1.889 178.459 176.600 -0.050 0.000 0.985 269 E CA 1.009 57.379 56.400 -0.050 0.000 0.814 269 E CB -0.528 29.125 29.700 -0.079 0.000 0.752 269 E HN 0.479 nan 8.360 nan 0.000 0.466 270 H N 0.197 119.252 119.070 -0.025 0.000 2.428 270 H HA 0.060 4.628 4.556 0.020 0.000 0.296 270 H C 2.064 177.506 175.328 0.189 0.000 1.062 270 H CA 0.996 57.101 56.048 0.096 0.000 1.350 270 H CB 0.197 30.020 29.762 0.102 0.000 1.403 270 H HN -0.008 nan 8.280 nan 0.000 0.533 271 R N 0.051 120.643 120.500 0.153 0.000 2.066 271 R HA -0.163 4.189 4.340 0.019 0.000 0.232 271 R C 2.192 178.551 176.300 0.099 0.000 1.131 271 R CA 1.443 57.602 56.100 0.097 0.000 0.955 271 R CB -0.146 30.117 30.300 -0.062 0.000 0.851 271 R HN 0.276 nan 8.270 nan 0.000 0.432 272 Q N 1.224 121.058 119.800 0.056 0.000 2.124 272 Q HA -0.187 4.165 4.340 0.019 0.000 0.202 272 Q C 1.825 177.866 176.000 0.068 0.000 0.977 272 Q CA 1.705 57.535 55.803 0.045 0.000 0.850 272 Q CB -0.037 28.709 28.738 0.014 0.000 0.901 272 Q HN 0.334 nan 8.270 nan 0.000 0.429 273 E N -0.483 119.772 120.200 0.093 0.000 2.085 273 E HA -0.195 4.167 4.350 0.019 0.000 0.194 273 E C 1.725 178.412 176.600 0.145 0.000 0.994 273 E CA 1.336 57.807 56.400 0.119 0.000 0.801 273 E CB -0.148 29.648 29.700 0.160 0.000 0.743 273 E HN 0.468 nan 8.360 nan 0.000 0.453 274 L N 0.453 121.782 121.223 0.177 0.000 2.217 274 L HA -0.093 4.259 4.340 0.019 0.000 0.211 274 L C 2.391 179.310 176.870 0.082 0.000 1.107 274 L CA 0.434 55.344 54.840 0.117 0.000 0.783 274 L CB -0.204 41.919 42.059 0.107 0.000 0.919 274 L HN 0.235 nan 8.230 nan 0.000 0.442 275 I N -0.283 120.337 120.570 0.083 0.000 2.233 275 I HA -0.211 3.971 4.170 0.019 0.000 0.243 275 I C 2.322 178.469 176.117 0.049 0.000 1.093 275 I CA 1.236 62.573 61.300 0.062 0.000 1.380 275 I CB -0.114 37.921 38.000 0.057 0.000 1.067 275 I HN 0.234 nan 8.210 nan 0.000 0.413 276 E N 0.693 120.922 120.200 0.050 0.000 2.152 276 E HA -0.036 4.326 4.350 0.019 0.000 0.192 276 E C 0.461 177.087 176.600 0.042 0.000 0.983 276 E CA 0.616 57.040 56.400 0.040 0.000 0.818 276 E CB 0.248 29.970 29.700 0.037 0.000 0.758 276 E HN 0.310 nan 8.360 nan 0.000 0.467 277 R N 0.626 121.158 120.500 0.053 0.000 2.724 277 R HA 0.186 4.538 4.340 0.019 0.000 0.284 277 R C -2.320 174.007 176.300 0.046 0.000 1.481 277 R CA -1.477 54.653 56.100 0.051 0.000 1.652 277 R CB 0.762 31.100 30.300 0.063 0.000 1.175 277 R HN 0.034 nan 8.270 nan 0.000 0.613 278 P HA -0.207 nan 4.420 nan 0.000 0.219 278 P C 1.274 178.589 177.300 0.025 0.000 1.146 278 P CA 1.093 64.212 63.100 0.031 0.000 0.808 278 P CB 0.314 32.032 31.700 0.030 0.000 0.779 279 E N 0.325 120.541 120.200 0.027 0.000 2.409 279 E HA -0.163 4.199 4.350 0.019 0.000 0.198 279 E C 1.440 178.054 176.600 0.022 0.000 1.024 279 E CA 0.974 57.389 56.400 0.025 0.000 0.861 279 E CB -0.601 29.115 29.700 0.027 0.000 0.788 279 E HN 0.315 nan 8.360 nan 0.000 0.521 280 R N 0.215 120.727 120.500 0.020 0.000 2.310 280 R HA 0.277 4.628 4.340 0.019 0.000 0.202 280 R C 2.297 178.563 176.300 -0.057 0.000 0.933 280 R CA 0.061 56.167 56.100 0.011 0.000 1.054 280 R CB -0.092 30.239 30.300 0.052 0.000 0.985 280 R HN 0.192 nan 8.270 nan 0.000 0.489 281 I N 1.517 122.057 120.570 -0.051 0.000 2.208 281 I HA -0.219 3.963 4.170 0.019 0.000 0.245 281 I C -0.790 175.290 176.117 -0.062 0.000 1.097 281 I CA 1.510 62.761 61.300 -0.083 0.000 1.363 281 I CB -0.974 37.012 38.000 -0.023 0.000 1.051 281 I HN 0.038 nan 8.210 nan 0.000 0.413 282 P HA -0.146 nan 4.420 nan 0.000 0.216 282 P C 1.478 178.787 177.300 0.016 0.000 1.153 282 P CA 1.711 64.824 63.100 0.021 0.000 0.848 282 P CB 0.005 31.727 31.700 0.037 0.000 0.787 283 A N -0.062 122.759 122.820 0.002 0.000 1.930 283 A HA -0.076 4.256 4.320 0.019 0.000 0.217 283 A C 2.289 179.863 177.584 -0.015 0.000 1.175 283 A CA 1.898 53.949 52.037 0.024 0.000 0.627 283 A CB -1.572 17.457 19.000 0.048 0.000 0.815 283 A HN 0.178 nan 8.150 nan 0.000 0.443 284 A N -0.919 121.781 122.820 -0.201 0.000 1.902 284 A HA -0.214 4.118 4.320 0.019 0.000 0.217 284 A C 2.397 179.873 177.584 -0.181 0.000 1.181 284 A CA 1.688 53.390 52.037 -0.559 0.000 0.623 284 A CB -1.457 16.815 19.000 -1.214 0.000 0.818 284 A HN 0.875 nan 8.150 nan 0.000 0.443 285 C N -0.606 118.657 119.300 -0.062 0.000 2.413 285 C HA -0.133 4.339 4.460 0.019 0.000 0.276 285 C C 2.580 177.632 174.990 0.104 0.000 1.236 285 C CA 1.885 60.951 59.018 0.081 0.000 1.735 285 C CB -1.051 26.749 27.740 0.100 0.000 2.031 285 C HN 0.681 nan 8.230 nan 0.000 0.474 286 E N 0.614 120.863 120.200 0.083 0.000 2.077 286 E HA -0.184 4.178 4.350 0.019 0.000 0.193 286 E C 2.057 178.690 176.600 0.054 0.000 0.989 286 E CA 1.794 58.250 56.400 0.092 0.000 0.800 286 E CB -0.364 29.420 29.700 0.140 0.000 0.746 286 E HN 0.776 nan 8.360 nan 0.000 0.452 287 E N -0.083 120.173 120.200 0.094 0.000 2.106 287 E HA -0.111 4.251 4.350 0.019 0.000 0.192 287 E C 1.875 178.503 176.600 0.047 0.000 0.984 287 E CA 1.035 57.490 56.400 0.091 0.000 0.806 287 E CB -0.268 29.567 29.700 0.225 0.000 0.750 287 E HN 0.338 nan 8.360 nan 0.000 0.458 288 L N -0.108 121.209 121.223 0.157 0.000 2.093 288 L HA -0.100 4.252 4.340 0.019 0.000 0.208 288 L C 2.469 179.545 176.870 0.343 0.000 1.085 288 L CA 0.728 55.730 54.840 0.271 0.000 0.755 288 L CB -0.350 41.941 42.059 0.387 0.000 0.904 288 L HN 0.205 nan 8.230 nan 0.000 0.435 289 L N -0.508 120.798 121.223 0.138 0.000 2.131 289 L HA -0.223 4.129 4.340 0.019 0.000 0.210 289 L C 2.860 179.471 176.870 -0.432 0.000 1.092 289 L CA 1.165 55.810 54.840 -0.326 0.000 0.759 289 L CB -0.426 41.231 42.059 -0.669 0.000 0.903 289 L HN 0.271 nan 8.230 nan 0.000 0.435 290 R N 0.190 120.468 120.500 -0.370 0.000 2.055 290 R HA -0.189 4.163 4.340 0.019 0.000 0.228 290 R C 2.485 178.611 176.300 -0.289 0.000 1.143 290 R CA 1.411 57.327 56.100 -0.307 0.000 0.945 290 R CB -0.107 30.113 30.300 -0.133 0.000 0.841 290 R HN 0.059 nan 8.270 nan 0.000 0.429 291 R N -0.022 120.257 120.500 -0.367 0.000 2.096 291 R HA -0.084 4.268 4.340 0.019 0.000 0.235 291 R C 0.613 176.390 176.300 -0.872 0.000 1.127 291 R CA 1.554 57.250 56.100 -0.672 0.000 0.968 291 R CB -0.239 29.482 30.300 -0.966 0.000 0.861 291 R HN 0.229 nan 8.270 nan 0.000 0.440 292 F N 0.284 120.129 119.950 -0.175 0.000 2.850 292 F HA 0.430 4.968 4.527 0.019 0.000 0.306 292 F C 0.404 176.090 175.800 -0.190 0.000 1.162 292 F CA -0.552 57.276 58.000 -0.286 0.000 1.327 292 F CB -0.136 38.698 39.000 -0.277 0.000 0.953 292 F HN -0.141 nan 8.300 nan 0.000 0.507 293 S N 1.627 117.236 115.700 -0.152 0.000 2.563 293 S HA 0.256 4.738 4.470 0.019 0.000 0.284 293 S C 0.948 175.422 174.600 -0.210 0.000 1.331 293 S CA 0.017 58.096 58.200 -0.201 0.000 1.047 293 S CB 0.451 63.501 63.200 -0.251 0.000 0.859 293 S HN 0.564 nan 8.310 nan 0.000 0.514 294 L N 2.040 123.170 121.223 -0.155 0.000 3.515 294 L HA 0.553 4.905 4.340 0.019 0.000 0.322 294 L C -0.788 175.993 176.870 -0.149 0.000 1.225 294 L CA -0.518 54.248 54.840 -0.124 0.000 1.104 294 L CB 0.110 42.264 42.059 0.158 0.000 1.506 294 L HN 0.329 nan 8.230 nan 0.000 0.624 295 V N 2.004 121.825 119.914 -0.155 0.000 2.617 295 V HA 0.798 4.930 4.120 0.019 0.000 0.298 295 V C 0.425 176.425 176.094 -0.157 0.000 1.048 295 V CA 0.191 62.424 62.300 -0.111 0.000 0.964 295 V CB 1.433 33.227 31.823 -0.050 0.000 1.004 295 V HN 0.356 nan 8.190 nan 0.000 0.466 296 A N 2.968 125.730 122.820 -0.096 0.000 2.876 296 A HA 0.603 4.935 4.320 0.019 0.000 0.309 296 A C -0.849 176.791 177.584 0.095 0.000 1.168 296 A CA -0.569 51.440 52.037 -0.046 0.000 0.762 296 A CB 0.286 19.164 19.000 -0.203 0.000 1.262 296 A HN 0.708 nan 8.150 nan 0.000 0.435 297 D N 0.195 120.684 120.400 0.149 0.000 2.549 297 D HA 0.813 5.465 4.640 0.019 0.000 0.270 297 D C 0.799 177.197 176.300 0.164 0.000 1.181 297 D CA 0.562 54.675 54.000 0.189 0.000 1.070 297 D CB 1.750 42.656 40.800 0.177 0.000 1.154 297 D HN 0.646 nan 8.370 nan 0.000 0.602 298 G N -1.154 107.698 108.800 0.086 0.000 2.911 298 G HA2 0.668 4.640 3.960 0.019 0.000 0.299 298 G HA3 0.668 4.640 3.960 0.019 0.000 0.299 298 G C -1.026 173.876 174.900 0.003 0.000 1.283 298 G CA -0.492 44.628 45.100 0.034 0.000 0.805 298 G HN 0.204 nan 8.290 nan 0.000 0.548 299 R N -1.348 119.161 120.500 0.016 0.000 2.831 299 R HA 0.614 4.966 4.340 0.019 0.000 0.266 299 R C -1.487 174.881 176.300 0.113 0.000 1.051 299 R CA -0.762 55.376 56.100 0.064 0.000 0.943 299 R CB 1.700 32.082 30.300 0.137 0.000 1.228 299 R HN 0.582 nan 8.270 nan 0.000 0.467 300 I N 1.360 122.002 120.570 0.119 0.000 2.545 300 I HA 0.278 4.460 4.170 0.019 0.000 0.292 300 I C -0.711 175.470 176.117 0.106 0.000 1.040 300 I CA -1.041 60.334 61.300 0.124 0.000 1.068 300 I CB 1.389 39.434 38.000 0.075 0.000 1.251 300 I HN 0.231 nan 8.210 nan 0.000 0.424 301 L N 6.560 127.848 121.223 0.108 0.000 2.462 301 L HA 0.095 4.447 4.340 0.019 0.000 0.272 301 L C 1.623 178.487 176.870 -0.009 0.000 1.166 301 L CA 0.524 55.363 54.840 -0.001 0.000 0.880 301 L CB 0.965 43.051 42.059 0.045 0.000 1.142 301 L HN 0.810 nan 8.230 nan 0.000 0.473 302 T N -1.389 113.127 114.554 -0.063 0.000 3.043 302 T HA 0.042 4.404 4.350 0.019 0.000 0.263 302 T C 0.767 175.451 174.700 -0.027 0.000 1.094 302 T CA 0.530 62.605 62.100 -0.041 0.000 1.127 302 T CB 0.166 68.989 68.868 -0.075 0.000 0.905 302 T HN 0.644 nan 8.240 nan 0.000 0.490 303 S N -0.364 115.322 115.700 -0.023 0.000 2.636 303 S HA 0.450 4.931 4.470 0.019 0.000 0.268 303 S C -2.107 172.505 174.600 0.020 0.000 1.159 303 S CA -1.171 57.032 58.200 0.004 0.000 0.815 303 S CB 0.952 64.160 63.200 0.012 0.000 1.130 303 S HN 0.046 nan 8.310 nan 0.000 0.471 304 D N 1.174 121.591 120.400 0.027 0.000 2.455 304 D HA 0.462 5.113 4.640 0.019 0.000 0.241 304 D C -0.933 175.420 176.300 0.088 0.000 1.138 304 D CA 1.025 55.046 54.000 0.035 0.000 0.877 304 D CB 0.125 40.934 40.800 0.015 0.000 1.187 304 D HN 0.524 nan 8.370 nan 0.000 0.451 305 Y N 0.673 120.894 120.300 -0.132 0.000 2.442 305 Y HA 0.177 4.738 4.550 0.019 0.000 0.330 305 Y C -1.074 174.741 175.900 -0.142 0.000 1.100 305 Y CA -1.037 56.927 58.100 -0.227 0.000 1.034 305 Y CB 1.317 39.480 38.460 -0.495 0.000 1.285 305 Y HN 0.315 nan 8.280 nan 0.000 0.440 306 E N 5.951 125.854 120.200 -0.495 0.000 2.130 306 E HA 0.336 4.697 4.350 0.019 0.000 0.284 306 E C -1.895 174.263 176.600 -0.737 0.000 1.018 306 E CA -0.437 55.699 56.400 -0.440 0.000 0.817 306 E CB 0.566 30.118 29.700 -0.247 0.000 1.078 306 E HN 0.459 nan 8.360 nan 0.000 0.396 307 F N 5.518 125.085 119.950 -0.637 0.000 2.445 307 F HA 0.249 4.789 4.527 0.021 0.000 0.348 307 F C -0.408 175.300 175.800 -0.153 0.000 1.125 307 F CA -0.601 57.127 58.000 -0.453 0.000 0.983 307 F CB 0.521 39.396 39.000 -0.208 0.000 1.198 307 F HN 0.655 nan 8.300 nan 0.000 0.436 308 H N 4.101 122.849 119.070 -0.536 0.000 2.692 308 H HA -0.188 4.379 4.556 0.019 0.000 0.316 308 H C 1.401 176.580 175.328 -0.248 0.000 1.176 308 H CA 1.124 56.908 56.048 -0.441 0.000 1.142 308 H CB -1.058 28.342 29.762 -0.605 0.000 1.475 308 H HN 1.196 nan 8.280 nan 0.000 0.423 309 G N -1.089 107.627 108.800 -0.140 0.000 2.162 309 G HA2 -0.308 3.664 3.960 0.019 0.000 0.260 309 G HA3 -0.308 3.664 3.960 0.019 0.000 0.260 309 G C 0.241 175.110 174.900 -0.052 0.000 0.976 309 G CA 0.345 45.398 45.100 -0.079 0.000 0.655 309 G HN 0.492 nan 8.290 nan 0.000 0.533 310 V N 0.459 120.321 119.914 -0.087 0.000 2.495 310 V HA 0.590 4.722 4.120 0.019 0.000 0.298 310 V C 0.316 176.338 176.094 -0.121 0.000 1.031 310 V CA -0.897 61.345 62.300 -0.096 0.000 0.871 310 V CB 1.861 33.569 31.823 -0.191 0.000 0.988 310 V HN 0.315 nan 8.190 nan 0.000 0.432 311 Q N 4.479 124.261 119.800 -0.029 0.000 2.307 311 Q HA 0.406 4.758 4.340 0.019 0.000 0.261 311 Q C -1.057 175.011 176.000 0.112 0.000 1.051 311 Q CA 0.401 56.222 55.803 0.029 0.000 0.911 311 Q CB 0.378 29.177 28.738 0.101 0.000 1.227 311 Q HN 0.666 nan 8.270 nan 0.000 0.418 312 L N 3.526 124.761 121.223 0.020 0.000 2.322 312 L HA 0.536 4.888 4.340 0.019 0.000 0.279 312 L C 0.171 177.128 176.870 0.144 0.000 1.036 312 L CA -0.809 54.100 54.840 0.115 0.000 0.807 312 L CB 1.496 43.526 42.059 -0.048 0.000 1.226 312 L HN 0.478 nan 8.230 nan 0.000 0.433 313 K N 2.800 123.315 120.400 0.192 0.000 2.164 313 K HA 0.260 4.591 4.320 0.019 0.000 0.258 313 K C -0.331 176.300 176.600 0.051 0.000 0.951 313 K CA -0.817 55.446 56.287 -0.040 0.000 0.844 313 K CB 1.554 33.751 32.500 -0.505 0.000 1.099 313 K HN 0.427 nan 8.250 nan 0.000 0.435 314 K N 2.042 122.448 120.400 0.010 0.000 2.491 314 K HA -0.059 4.273 4.320 0.019 0.000 0.279 314 K C 0.506 177.141 176.600 0.058 0.000 1.026 314 K CA 1.598 57.903 56.287 0.030 0.000 1.070 314 K CB -0.080 32.425 32.500 0.009 0.000 0.887 314 K HN 0.857 nan 8.250 nan 0.000 0.481 315 G N 3.128 111.979 108.800 0.085 0.000 2.213 315 G HA2 -0.215 3.757 3.960 0.019 0.000 0.236 315 G HA3 -0.215 3.757 3.960 0.019 0.000 0.236 315 G C -0.355 174.654 174.900 0.181 0.000 0.991 315 G CA 0.134 45.299 45.100 0.108 0.000 0.629 315 G HN 0.727 nan 8.290 nan 0.000 0.517 316 D N 1.535 122.093 120.400 0.264 0.000 2.414 316 D HA 0.419 5.071 4.640 0.019 0.000 0.242 316 D C 0.833 177.364 176.300 0.385 0.000 1.129 316 D CA 0.519 54.782 54.000 0.438 0.000 0.885 316 D CB 0.582 41.822 40.800 0.733 0.000 1.198 316 D HN 0.497 nan 8.370 nan 0.000 0.437 317 Q N 0.852 120.862 119.800 0.350 0.000 2.222 317 Q HA 0.616 4.968 4.340 0.019 0.000 0.252 317 Q C -0.405 175.803 176.000 0.346 0.000 0.926 317 Q CA -0.644 55.309 55.803 0.251 0.000 0.899 317 Q CB 2.497 31.306 28.738 0.120 0.000 1.250 317 Q HN 0.464 nan 8.270 nan 0.000 0.441 318 I N 2.595 123.330 120.570 0.274 0.000 2.512 318 I HA 0.253 4.435 4.170 0.019 0.000 0.287 318 I C -1.677 174.515 176.117 0.125 0.000 1.069 318 I CA -1.068 60.410 61.300 0.296 0.000 1.056 318 I CB 1.269 39.445 38.000 0.294 0.000 1.229 318 I HN 0.492 nan 8.210 nan 0.000 0.429 319 L N 8.407 129.724 121.223 0.157 0.000 2.290 319 L HA 0.449 4.801 4.340 0.019 0.000 0.284 319 L C -1.217 175.695 176.870 0.071 0.000 1.078 319 L CA 0.213 55.109 54.840 0.094 0.000 0.815 319 L CB 0.854 43.007 42.059 0.157 0.000 1.162 319 L HN 0.542 nan 8.230 nan 0.000 0.435 320 L N 7.679 128.907 121.223 0.008 0.000 2.445 320 L HA 0.402 4.753 4.340 0.019 0.000 0.252 320 L C -2.207 174.732 176.870 0.116 0.000 1.105 320 L CA -1.713 53.078 54.840 -0.081 0.000 0.943 320 L CB 1.010 42.732 42.059 -0.561 0.000 1.277 320 L HN 0.491 nan 8.230 nan 0.000 0.465 321 P HA 0.056 nan 4.420 nan 0.000 0.264 321 P C 0.234 177.563 177.300 0.049 0.000 1.236 321 P CA 0.023 63.169 63.100 0.077 0.000 0.811 321 P CB 0.827 32.595 31.700 0.113 0.000 0.840 322 Q N 2.687 122.520 119.800 0.054 0.000 2.181 322 Q HA -0.196 4.155 4.340 0.019 0.000 0.205 322 Q C 1.909 177.867 176.000 -0.070 0.000 0.980 322 Q CA 1.632 57.449 55.803 0.022 0.000 0.862 322 Q CB -0.540 28.177 28.738 -0.034 0.000 0.905 322 Q HN 0.511 nan 8.270 nan 0.000 0.429 323 M N -0.259 119.241 119.600 -0.166 0.000 2.106 323 M HA -0.221 4.271 4.480 0.019 0.000 0.259 323 M C 1.451 177.658 176.300 -0.155 0.000 1.068 323 M CA 1.582 56.743 55.300 -0.232 0.000 1.100 323 M CB -0.037 32.304 32.600 -0.431 0.000 1.351 323 M HN 0.290 nan 8.290 nan 0.000 0.404 324 L N -0.622 120.545 121.223 -0.095 0.000 2.217 324 L HA -0.142 4.210 4.340 0.019 0.000 0.211 324 L C 2.410 179.254 176.870 -0.044 0.000 1.107 324 L CA 0.744 55.557 54.840 -0.046 0.000 0.783 324 L CB -0.630 41.430 42.059 0.002 0.000 0.919 324 L HN 0.323 nan 8.230 nan 0.000 0.442 325 S N 0.506 116.185 115.700 -0.034 0.000 2.365 325 S HA -0.180 4.302 4.470 0.019 0.000 0.225 325 S C 1.980 176.559 174.600 -0.034 0.000 1.039 325 S CA 1.562 59.742 58.200 -0.033 0.000 1.033 325 S CB -0.667 62.519 63.200 -0.025 0.000 0.887 325 S HN 0.614 nan 8.310 nan 0.000 0.447 326 G N 0.636 109.419 108.800 -0.028 0.000 2.534 326 G HA2 0.039 4.011 3.960 0.019 0.000 0.217 326 G HA3 0.039 4.011 3.960 0.019 0.000 0.217 326 G C 1.106 175.966 174.900 -0.067 0.000 1.128 326 G CA 0.190 45.274 45.100 -0.026 0.000 0.784 326 G HN 0.456 nan 8.290 nan 0.000 0.542 327 L N 0.162 121.337 121.223 -0.079 0.000 2.567 327 L HA 0.182 4.534 4.340 0.019 0.000 0.225 327 L C 0.518 177.353 176.870 -0.059 0.000 1.119 327 L CA -0.321 54.470 54.840 -0.083 0.000 0.871 327 L CB 0.097 42.104 42.059 -0.086 0.000 1.036 327 L HN 0.003 nan 8.230 nan 0.000 0.459 328 D N 1.748 122.116 120.400 -0.052 0.000 2.382 328 D HA -0.053 4.599 4.640 0.019 0.000 0.259 328 D C 1.156 177.430 176.300 -0.044 0.000 1.224 328 D CA 0.077 54.048 54.000 -0.048 0.000 0.894 328 D CB 1.304 42.074 40.800 -0.050 0.000 1.127 328 D HN 0.317 nan 8.370 nan 0.000 0.487 329 E N 3.229 123.405 120.200 -0.040 0.000 2.401 329 E HA -0.178 4.184 4.350 0.019 0.000 0.199 329 E C 1.343 177.925 176.600 -0.031 0.000 1.023 329 E CA 1.075 57.456 56.400 -0.033 0.000 0.859 329 E CB -0.087 29.596 29.700 -0.029 0.000 0.780 329 E HN 0.422 nan 8.360 nan 0.000 0.523 330 R N -0.071 120.407 120.500 -0.036 0.000 2.200 330 R HA 0.068 4.420 4.340 0.019 0.000 0.208 330 R C 1.379 177.660 176.300 -0.031 0.000 1.033 330 R CA 1.053 57.133 56.100 -0.034 0.000 1.000 330 R CB 0.103 30.378 30.300 -0.041 0.000 0.906 330 R HN 0.138 nan 8.270 nan 0.000 0.462 331 E N -0.078 120.102 120.200 -0.034 0.000 2.132 331 E HA 0.132 4.494 4.350 0.019 0.000 0.193 331 E C -0.191 176.393 176.600 -0.026 0.000 0.951 331 E CA 0.659 57.041 56.400 -0.031 0.000 0.843 331 E CB 0.471 30.149 29.700 -0.036 0.000 0.807 331 E HN 0.108 nan 8.360 nan 0.000 0.467 332 N N 0.211 118.894 118.700 -0.028 0.000 2.346 332 N HA 0.436 5.188 4.740 0.019 0.000 0.289 332 N C -1.189 174.306 175.510 -0.025 0.000 1.027 332 N CA -0.329 52.704 53.050 -0.027 0.000 0.864 332 N CB 2.045 40.511 38.487 -0.035 0.000 1.370 332 N HN 0.034 nan 8.380 nan 0.000 0.481 333 A N 1.454 124.264 122.820 -0.017 0.000 2.462 333 A HA 0.502 4.833 4.320 0.019 0.000 0.243 333 A C 0.933 178.517 177.584 -0.000 0.000 1.076 333 A CA 0.308 52.340 52.037 -0.007 0.000 0.773 333 A CB -0.128 18.872 19.000 0.001 0.000 1.010 333 A HN 1.110 nan 8.150 nan 0.000 0.493 334 A N 3.086 125.912 122.820 0.011 0.000 2.415 334 A HA -0.103 4.229 4.320 0.019 0.000 0.292 334 A C -0.489 177.104 177.584 0.015 0.000 1.452 334 A CA 0.634 52.690 52.037 0.032 0.000 0.750 334 A CB -1.520 17.534 19.000 0.090 0.000 1.099 334 A HN 0.799 nan 8.150 nan 0.000 0.391 335 P HA -0.233 nan 4.420 nan 0.000 0.217 335 P C 1.266 178.511 177.300 -0.091 0.000 1.148 335 P CA 1.560 64.624 63.100 -0.060 0.000 0.834 335 P CB -0.080 31.584 31.700 -0.060 0.000 0.783 336 M N -1.857 117.710 119.600 -0.055 0.000 2.558 336 M HA 0.007 4.499 4.480 0.019 0.000 0.255 336 M C 1.206 177.483 176.300 -0.038 0.000 1.113 336 M CA 0.306 55.560 55.300 -0.076 0.000 1.097 336 M CB -1.638 30.942 32.600 -0.033 0.000 1.426 336 M HN 0.128 nan 8.290 nan 0.000 0.488 337 H N 0.692 119.693 119.070 -0.114 0.000 2.580 337 H HA 0.313 4.881 4.556 0.019 0.000 0.322 337 H C -0.940 174.295 175.328 -0.155 0.000 1.082 337 H CA -0.493 55.500 56.048 -0.092 0.000 1.383 337 H CB 1.290 31.026 29.762 -0.042 0.000 1.450 337 H HN -0.189 nan 8.280 nan 0.000 0.505 338 V N 5.924 125.797 119.914 -0.069 0.000 2.368 338 V HA 0.025 4.156 4.120 0.019 0.000 0.266 338 V C -0.013 175.855 176.094 -0.378 0.000 1.045 338 V CA -0.088 61.997 62.300 -0.357 0.000 0.899 338 V CB 0.881 32.261 31.823 -0.738 0.000 1.006 338 V HN 0.749 nan 8.190 nan 0.000 0.470 339 D N 4.327 124.483 120.400 -0.407 0.000 2.440 339 D HA 0.345 4.996 4.640 0.019 0.000 0.252 339 D C 0.467 176.741 176.300 -0.043 0.000 1.180 339 D CA -0.581 53.213 54.000 -0.343 0.000 0.894 339 D CB 1.017 41.544 40.800 -0.456 0.000 1.111 339 D HN 0.222 nan 8.370 nan 0.000 0.544 340 F N 1.239 121.213 119.950 0.040 0.000 2.494 340 F HA -0.019 4.520 4.527 0.019 0.000 0.298 340 F C 2.169 177.984 175.800 0.025 0.000 1.106 340 F CA 0.399 58.430 58.000 0.051 0.000 1.452 340 F CB -0.508 38.553 39.000 0.101 0.000 1.085 340 F HN 0.272 nan 8.300 nan 0.000 0.569 341 S N -0.850 114.944 115.700 0.157 0.000 2.577 341 S HA 0.123 4.605 4.470 0.019 0.000 0.219 341 S C 0.708 175.338 174.600 0.051 0.000 0.962 341 S CA -0.417 57.839 58.200 0.093 0.000 0.921 341 S CB -0.147 63.090 63.200 0.063 0.000 0.789 341 S HN 0.151 nan 8.310 nan 0.000 0.497 342 R N 1.851 122.375 120.500 0.039 0.000 2.538 342 R HA 0.037 4.389 4.340 0.019 0.000 0.282 342 R C 1.194 177.512 176.300 0.030 0.000 1.009 342 R CA 0.266 56.376 56.100 0.017 0.000 1.063 342 R CB 0.247 30.549 30.300 0.004 0.000 0.945 342 R HN 0.454 nan 8.270 nan 0.000 0.414 343 Q N 1.516 121.328 119.800 0.021 0.000 2.119 343 Q HA -0.139 4.213 4.340 0.019 0.000 0.201 343 Q C 0.267 176.281 176.000 0.023 0.000 0.972 343 Q CA 1.308 57.125 55.803 0.023 0.000 0.847 343 Q CB 0.156 28.904 28.738 0.017 0.000 0.903 343 Q HN 0.134 nan 8.270 nan 0.000 0.433 344 K N 0.591 121.001 120.400 0.017 0.000 2.621 344 K HA 0.223 4.555 4.320 0.019 0.000 0.233 344 K C -1.669 174.941 176.600 0.017 0.000 0.972 344 K CA -0.313 55.983 56.287 0.015 0.000 0.988 344 K CB 1.350 33.854 32.500 0.007 0.000 1.187 344 K HN -0.223 nan 8.250 nan 0.000 0.471 345 V N 4.317 124.251 119.914 0.034 0.000 2.356 345 V HA 0.279 4.411 4.120 0.019 0.000 0.258 345 V C -0.124 175.999 176.094 0.048 0.000 1.065 345 V CA -0.513 61.822 62.300 0.057 0.000 0.935 345 V CB 0.381 32.266 31.823 0.104 0.000 1.061 345 V HN 0.823 nan 8.190 nan 0.000 0.484 346 S N 4.692 120.405 115.700 0.023 0.000 2.462 346 S HA 0.852 5.334 4.470 0.019 0.000 0.294 346 S C -0.578 174.039 174.600 0.029 0.000 1.144 346 S CA -0.621 57.563 58.200 -0.027 0.000 1.088 346 S CB 1.326 64.506 63.200 -0.033 0.000 1.009 346 S HN 1.110 nan 8.310 nan 0.000 0.484 347 H N -1.314 117.733 119.070 -0.038 0.000 2.950 347 H HA 0.600 5.168 4.556 0.019 0.000 0.307 347 H C -0.673 174.629 175.328 -0.044 0.000 1.403 347 H CA -0.428 55.583 56.048 -0.063 0.000 1.145 347 H CB 0.708 30.415 29.762 -0.092 0.000 1.844 347 H HN 0.549 nan 8.280 nan 0.000 0.515 348 T N -2.204 112.440 114.554 0.150 0.000 3.533 348 T HA 0.185 4.547 4.350 0.019 0.000 0.275 348 T C 0.375 175.141 174.700 0.109 0.000 1.000 348 T CA 0.100 62.264 62.100 0.107 0.000 1.015 348 T CB -0.377 68.514 68.868 0.039 0.000 1.153 348 T HN 0.624 nan 8.240 nan 0.000 0.504 349 T N 1.238 115.907 114.554 0.191 0.000 2.833 349 T HA 0.031 4.392 4.350 0.019 0.000 0.269 349 T C 0.521 175.029 174.700 -0.321 0.000 1.054 349 T CA 1.282 63.234 62.100 -0.248 0.000 1.135 349 T CB -0.382 68.076 68.868 -0.685 0.000 0.869 349 T HN 0.505 nan 8.240 nan 0.000 0.466 350 F N 1.054 121.014 119.950 0.017 0.000 2.660 350 F HA 0.463 5.001 4.527 0.019 0.000 0.302 350 F C 1.624 177.389 175.800 -0.059 0.000 1.103 350 F CA -0.153 57.823 58.000 -0.039 0.000 1.340 350 F CB -0.391 38.584 39.000 -0.042 0.000 1.048 350 F HN 0.303 nan 8.300 nan 0.000 0.551 351 G N 0.009 108.842 108.800 0.056 0.000 2.582 351 G HA2 -0.052 3.920 3.960 0.019 0.000 0.222 351 G HA3 -0.052 3.920 3.960 0.019 0.000 0.222 351 G C -1.469 173.441 174.900 0.018 0.000 1.311 351 G CA -0.580 44.464 45.100 -0.093 0.000 0.915 351 G HN 0.534 nan 8.290 nan 0.000 0.528 352 H N -1.043 117.903 119.070 -0.207 0.000 3.112 352 H HA 0.676 5.244 4.556 0.019 0.000 0.347 352 H C 0.466 175.798 175.328 0.006 0.000 1.188 352 H CA 1.860 57.880 56.048 -0.047 0.000 1.240 352 H CB 1.254 31.042 29.762 0.042 0.000 1.920 352 H HN 2.701 nan 8.280 nan 0.000 0.535 353 G N 1.207 109.759 108.800 -0.414 0.000 2.545 353 G HA2 -0.229 3.743 3.960 0.019 0.000 0.216 353 G HA3 -0.229 3.743 3.960 0.019 0.000 0.216 353 G C 1.179 176.036 174.900 -0.072 0.000 1.314 353 G CA 0.464 45.462 45.100 -0.169 0.000 0.906 353 G HN 1.437 nan 8.290 nan 0.000 0.563 354 S N -1.102 114.591 115.700 -0.011 0.000 2.419 354 S HA -0.153 4.329 4.470 0.019 0.000 0.235 354 S C 1.399 175.861 174.600 -0.229 0.000 1.019 354 S CA 2.131 60.249 58.200 -0.136 0.000 0.982 354 S CB -0.340 62.720 63.200 -0.235 0.000 0.789 354 S HN 0.775 nan 8.310 nan 0.000 0.490 355 H N 0.358 119.405 119.070 -0.039 0.000 2.517 355 H HA 0.349 4.917 4.556 0.020 0.000 0.282 355 H C 0.270 175.566 175.328 -0.053 0.000 1.023 355 H CA -0.508 55.518 56.048 -0.036 0.000 1.169 355 H CB -0.091 29.658 29.762 -0.021 0.000 1.454 355 H HN 0.325 nan 8.280 nan 0.000 0.556 356 L N 1.924 123.150 121.223 0.004 0.000 2.678 356 L HA -0.109 4.242 4.340 0.019 0.000 0.285 356 L C 0.571 177.432 176.870 -0.015 0.000 1.233 356 L CA 0.156 54.988 54.840 -0.014 0.000 0.920 356 L CB -0.075 41.957 42.059 -0.045 0.000 1.176 356 L HN 0.307 nan 8.230 nan 0.000 0.495 357 C N 6.409 125.716 119.300 0.012 0.000 2.155 357 C HA -0.082 4.390 4.460 0.019 0.000 0.396 357 C C 1.969 176.884 174.990 -0.124 0.000 1.545 357 C CA -0.011 58.999 59.018 -0.013 0.000 1.442 357 C CB -1.483 26.296 27.740 0.065 0.000 2.553 357 C HN 0.932 nan 8.230 nan 0.000 0.598 358 L N 5.061 126.247 121.223 -0.062 0.000 2.217 358 L HA 0.088 4.440 4.340 0.019 0.000 0.211 358 L C 2.401 179.207 176.870 -0.107 0.000 1.107 358 L CA 1.471 56.271 54.840 -0.068 0.000 0.783 358 L CB -0.381 41.676 42.059 -0.004 0.000 0.919 358 L HN 0.952 nan 8.230 nan 0.000 0.442 359 G N -0.647 108.086 108.800 -0.110 0.000 3.233 359 G HA2 -0.024 3.948 3.960 0.019 0.000 0.227 359 G HA3 -0.024 3.948 3.960 0.019 0.000 0.227 359 G C 1.308 176.042 174.900 -0.278 0.000 1.175 359 G CA -0.003 45.029 45.100 -0.113 0.000 0.781 359 G HN 0.515 nan 8.290 nan 0.000 0.542 360 Q N -0.256 119.186 119.800 -0.597 0.000 2.135 360 Q HA -0.207 4.144 4.340 0.019 0.000 0.204 360 Q C 1.793 177.321 176.000 -0.786 0.000 0.981 360 Q CA 1.464 56.538 55.803 -1.214 0.000 0.856 360 Q CB -0.492 27.321 28.738 -1.541 0.000 0.902 360 Q HN 0.462 nan 8.270 nan 0.000 0.425 361 H N 0.185 119.080 119.070 -0.291 0.000 2.395 361 H HA -0.029 4.539 4.556 0.020 0.000 0.299 361 H C 2.133 177.413 175.328 -0.080 0.000 1.070 361 H CA 1.275 57.232 56.048 -0.152 0.000 1.356 361 H CB -0.142 29.558 29.762 -0.103 0.000 1.401 361 H HN 0.264 nan 8.280 nan 0.000 0.524 362 L N 1.238 122.472 121.223 0.019 0.000 2.056 362 L HA -0.017 4.334 4.340 0.019 0.000 0.207 362 L C 2.534 179.431 176.870 0.045 0.000 1.078 362 L CA 1.731 56.589 54.840 0.029 0.000 0.749 362 L CB -0.914 41.152 42.059 0.012 0.000 0.901 362 L HN 0.163 nan 8.230 nan 0.000 0.433 363 A N -0.312 122.523 122.820 0.025 0.000 1.883 363 A HA -0.238 4.094 4.320 0.019 0.000 0.217 363 A C 2.441 180.131 177.584 0.177 0.000 1.186 363 A CA 1.914 54.027 52.037 0.127 0.000 0.624 363 A CB -0.601 18.527 19.000 0.213 0.000 0.822 363 A HN 0.494 nan 8.150 nan 0.000 0.444 364 R N -1.413 119.165 120.500 0.129 0.000 2.105 364 R HA -0.139 4.213 4.340 0.019 0.000 0.239 364 R C 2.457 178.854 176.300 0.162 0.000 1.135 364 R CA 1.585 57.782 56.100 0.163 0.000 0.967 364 R CB -0.255 30.121 30.300 0.126 0.000 0.861 364 R HN 0.386 nan 8.270 nan 0.000 0.442 365 R N 1.368 121.951 120.500 0.139 0.000 2.075 365 R HA -0.105 4.246 4.340 0.019 0.000 0.232 365 R C 1.742 178.169 176.300 0.211 0.000 1.126 365 R CA 1.641 57.828 56.100 0.145 0.000 0.963 365 R CB -0.154 30.212 30.300 0.110 0.000 0.858 365 R HN 0.297 nan 8.270 nan 0.000 0.435 366 E N -0.460 119.884 120.200 0.240 0.000 2.077 366 E HA -0.173 4.189 4.350 0.019 0.000 0.193 366 E C 1.968 178.846 176.600 0.464 0.000 0.989 366 E CA 1.538 58.182 56.400 0.408 0.000 0.800 366 E CB -0.165 29.724 29.700 0.315 0.000 0.746 366 E HN 0.347 nan 8.360 nan 0.000 0.452 367 I N 0.847 121.629 120.570 0.353 0.000 2.163 367 I HA -0.256 3.926 4.170 0.019 0.000 0.240 367 I C 2.364 178.621 176.117 0.234 0.000 1.081 367 I CA 1.032 62.532 61.300 0.332 0.000 1.353 367 I CB -0.200 38.017 38.000 0.362 0.000 1.054 367 I HN 0.070 nan 8.210 nan 0.000 0.407 368 I N 0.038 120.725 120.570 0.195 0.000 2.226 368 I HA -0.261 3.921 4.170 0.019 0.000 0.245 368 I C 2.534 178.733 176.117 0.136 0.000 1.100 368 I CA 1.201 62.584 61.300 0.137 0.000 1.374 368 I CB -0.363 37.706 38.000 0.115 0.000 1.057 368 I HN 0.035 nan 8.210 nan 0.000 0.413 369 V N 0.453 120.475 119.914 0.180 0.000 2.343 369 V HA -0.284 3.848 4.120 0.019 0.000 0.247 369 V C 2.508 178.690 176.094 0.146 0.000 1.051 369 V CA 2.464 64.870 62.300 0.177 0.000 1.036 369 V CB -0.874 31.100 31.823 0.253 0.000 0.654 369 V HN 0.470 nan 8.190 nan 0.000 0.451 370 T N 0.413 115.063 114.554 0.160 0.000 2.708 370 T HA -0.146 4.215 4.350 0.019 0.000 0.266 370 T C 1.887 176.615 174.700 0.047 0.000 1.037 370 T CA 1.628 63.767 62.100 0.064 0.000 1.146 370 T CB -0.304 68.621 68.868 0.096 0.000 0.865 370 T HN 0.284 nan 8.240 nan 0.000 0.435 371 L N 0.653 121.914 121.223 0.062 0.000 2.012 371 L HA -0.132 4.220 4.340 0.019 0.000 0.210 371 L C 2.758 179.676 176.870 0.079 0.000 1.073 371 L CA 1.538 56.408 54.840 0.050 0.000 0.748 371 L CB -0.505 41.577 42.059 0.040 0.000 0.891 371 L HN 0.221 nan 8.230 nan 0.000 0.431 372 K N -0.054 120.389 120.400 0.071 0.000 2.002 372 K HA -0.185 4.146 4.320 0.019 0.000 0.209 372 K C 2.040 178.672 176.600 0.053 0.000 1.048 372 K CA 1.367 57.691 56.287 0.061 0.000 0.930 372 K CB 0.078 32.612 32.500 0.056 0.000 0.714 372 K HN 0.189 nan 8.250 nan 0.000 0.438 373 E N 0.081 120.312 120.200 0.051 0.000 2.150 373 E HA -0.212 4.150 4.350 0.019 0.000 0.193 373 E C 1.692 178.272 176.600 -0.033 0.000 0.985 373 E CA 0.708 57.116 56.400 0.013 0.000 0.814 373 E CB -0.304 29.412 29.700 0.026 0.000 0.752 373 E HN 0.537 nan 8.360 nan 0.000 0.466 374 W N 1.416 122.607 121.300 -0.181 0.000 2.408 374 W HA -0.068 4.604 4.660 0.020 0.000 0.311 374 W C 1.854 178.250 176.519 -0.205 0.000 1.190 374 W CA 0.841 58.018 57.345 -0.281 0.000 1.321 374 W CB -0.401 28.817 29.460 -0.405 0.000 1.143 374 W HN 0.015 nan 8.180 nan 0.000 0.501 375 L N 0.407 121.745 121.223 0.191 0.000 2.191 375 L HA -0.217 4.135 4.340 0.019 0.000 0.212 375 L C 2.384 179.271 176.870 0.029 0.000 1.103 375 L CA 1.592 56.531 54.840 0.164 0.000 0.769 375 L CB -1.154 41.008 42.059 0.172 0.000 0.908 375 L HN -0.128 nan 8.230 nan 0.000 0.438 376 T N -0.599 113.945 114.554 -0.015 0.000 2.746 376 T HA -0.149 4.212 4.350 0.019 0.000 0.267 376 T C 2.057 176.699 174.700 -0.097 0.000 1.039 376 T CA 1.339 63.416 62.100 -0.040 0.000 1.142 376 T CB -0.038 68.809 68.868 -0.034 0.000 0.866 376 T HN 0.336 nan 8.240 nan 0.000 0.444 377 R N -0.111 120.272 120.500 -0.194 0.000 2.128 377 R HA 0.319 4.671 4.340 0.019 0.000 0.211 377 R C 0.516 176.602 176.300 -0.357 0.000 1.067 377 R CA 0.632 56.572 56.100 -0.268 0.000 1.010 377 R CB 0.366 30.464 30.300 -0.337 0.000 0.922 377 R HN 0.309 nan 8.270 nan 0.000 0.457 378 I N 2.446 122.719 120.570 -0.495 0.000 2.862 378 I HA 0.174 4.356 4.170 0.019 0.000 0.285 378 I C -1.892 174.185 176.117 -0.067 0.000 1.339 378 I CA -1.621 59.370 61.300 -0.516 0.000 1.002 378 I CB 1.937 39.197 38.000 -1.233 0.000 1.618 378 I HN -0.107 nan 8.210 nan 0.000 0.593 379 P HA -0.106 nan 4.420 nan 0.000 0.218 379 P C 0.219 177.637 177.300 0.197 0.000 1.149 379 P CA 1.305 64.491 63.100 0.143 0.000 0.817 379 P CB 0.465 32.203 31.700 0.062 0.000 0.785 380 D N -0.116 120.399 120.400 0.192 0.000 2.425 380 D HA 0.403 5.055 4.640 0.019 0.000 0.240 380 D C -0.872 175.624 176.300 0.327 0.000 1.080 380 D CA -0.722 53.364 54.000 0.143 0.000 0.836 380 D CB 0.662 41.520 40.800 0.097 0.000 1.125 380 D HN -0.067 nan 8.370 nan 0.000 0.525 381 F N 0.283 120.319 119.950 0.143 0.000 2.668 381 F HA 0.783 5.321 4.527 0.020 0.000 0.309 381 F C -1.000 174.885 175.800 0.142 0.000 1.117 381 F CA -0.879 57.264 58.000 0.239 0.000 0.951 381 F CB 1.132 40.322 39.000 0.317 0.000 1.323 381 F HN 0.051 nan 8.300 nan 0.000 0.451 382 S N 1.168 117.050 115.700 0.303 0.000 2.685 382 S HA 0.635 5.116 4.470 0.019 0.000 0.282 382 S C -1.136 173.573 174.600 0.181 0.000 1.159 382 S CA -0.828 57.443 58.200 0.117 0.000 0.833 382 S CB 1.778 65.014 63.200 0.060 0.000 1.151 382 S HN 0.605 nan 8.310 nan 0.000 0.485 383 I N 2.007 122.629 120.570 0.087 0.000 2.634 383 I HA 0.235 4.417 4.170 0.019 0.000 0.284 383 I C 1.044 177.205 176.117 0.074 0.000 1.124 383 I CA -0.318 61.031 61.300 0.081 0.000 1.417 383 I CB 0.097 38.118 38.000 0.034 0.000 1.396 383 I HN 0.836 nan 8.210 nan 0.000 0.571 384 A N 8.581 131.445 122.820 0.073 0.000 2.531 384 A HA 0.255 4.587 4.320 0.019 0.000 0.236 384 A C -2.111 175.489 177.584 0.027 0.000 1.062 384 A CA -0.720 51.344 52.037 0.045 0.000 0.760 384 A CB -0.888 18.134 19.000 0.035 0.000 0.995 384 A HN 0.509 nan 8.150 nan 0.000 0.501 385 P HA 0.224 nan 4.420 nan 0.000 0.262 385 P C 1.134 178.439 177.300 0.008 0.000 1.182 385 P CA 1.915 65.021 63.100 0.010 0.000 0.761 385 P CB 0.571 32.273 31.700 0.004 0.000 0.795 386 G N 2.288 111.092 108.800 0.007 0.000 2.267 386 G HA2 -0.256 3.715 3.960 0.019 0.000 0.257 386 G HA3 -0.256 3.715 3.960 0.019 0.000 0.257 386 G C 0.489 175.394 174.900 0.008 0.000 0.998 386 G CA 0.042 45.145 45.100 0.005 0.000 0.620 386 G HN 0.863 nan 8.290 nan 0.000 0.529 387 A N 0.341 123.169 122.820 0.012 0.000 2.440 387 A HA 0.605 4.936 4.320 0.019 0.000 0.251 387 A C 0.363 177.953 177.584 0.011 0.000 1.089 387 A CA 0.457 52.503 52.037 0.015 0.000 0.779 387 A CB 0.351 19.366 19.000 0.024 0.000 1.022 387 A HN 0.342 nan 8.150 nan 0.000 0.492 388 Q N 2.283 122.088 119.800 0.009 0.000 2.357 388 Q HA 0.316 4.668 4.340 0.019 0.000 0.266 388 Q C -0.636 175.366 176.000 0.002 0.000 1.021 388 Q CA -0.547 55.257 55.803 0.002 0.000 0.784 388 Q CB 1.523 30.260 28.738 -0.001 0.000 1.243 388 Q HN 0.633 nan 8.270 nan 0.000 0.465 389 I N 2.520 123.088 120.570 -0.004 0.000 2.556 389 I HA 0.082 4.263 4.170 0.019 0.000 0.284 389 I C 0.377 176.476 176.117 -0.030 0.000 1.114 389 I CA -0.055 61.247 61.300 0.004 0.000 1.418 389 I CB 0.295 38.309 38.000 0.023 0.000 1.394 389 I HN 0.414 nan 8.210 nan 0.000 0.552 390 Q N 5.130 124.945 119.800 0.025 0.000 2.309 390 Q HA 0.462 4.813 4.340 0.019 0.000 0.264 390 Q C -0.720 175.389 176.000 0.183 0.000 1.008 390 Q CA -0.374 55.452 55.803 0.039 0.000 0.853 390 Q CB 1.989 30.756 28.738 0.048 0.000 1.314 390 Q HN 0.515 nan 8.270 nan 0.000 0.448 391 H N 0.284 119.412 119.070 0.096 0.000 2.615 391 H HA 0.624 5.192 4.556 0.019 0.000 0.346 391 H C -0.517 174.887 175.328 0.126 0.000 1.200 391 H CA -1.156 54.971 56.048 0.133 0.000 1.264 391 H CB 1.677 31.589 29.762 0.250 0.000 1.699 391 H HN 0.468 nan 8.280 nan 0.000 0.567 392 K N 0.066 120.627 120.400 0.267 0.000 2.477 392 K HA 0.576 4.908 4.320 0.019 0.000 0.255 392 K C -1.259 175.491 176.600 0.251 0.000 0.952 392 K CA -0.954 55.455 56.287 0.204 0.000 0.826 392 K CB 2.550 35.129 32.500 0.131 0.000 1.331 392 K HN 0.371 nan 8.250 nan 0.000 0.437 393 S N 0.194 116.051 115.700 0.261 0.000 2.536 393 S HA 0.894 5.376 4.470 0.019 0.000 0.298 393 S C -0.514 174.270 174.600 0.306 0.000 1.083 393 S CA 0.231 58.637 58.200 0.342 0.000 0.995 393 S CB 1.435 64.884 63.200 0.415 0.000 1.058 393 S HN 1.038 nan 8.310 nan 0.000 0.488 394 G N 2.721 111.692 108.800 0.285 0.000 2.441 394 G HA2 0.203 4.175 3.960 0.019 0.000 0.225 394 G HA3 0.203 4.175 3.960 0.019 0.000 0.225 394 G C 0.311 175.268 174.900 0.095 0.000 1.200 394 G CA -0.262 44.943 45.100 0.174 0.000 0.947 394 G HN 0.613 nan 8.290 nan 0.000 0.484 395 I N -0.019 120.612 120.570 0.101 0.000 2.226 395 I HA 0.009 4.191 4.170 0.019 0.000 0.245 395 I C 0.468 176.601 176.117 0.026 0.000 1.100 395 I CA 1.231 62.560 61.300 0.050 0.000 1.374 395 I CB -0.046 37.956 38.000 0.002 0.000 1.057 395 I HN -0.002 nan 8.210 nan 0.000 0.413 396 V N 1.101 121.043 119.914 0.047 0.000 2.357 396 V HA 0.230 4.362 4.120 0.019 0.000 0.281 396 V C -0.015 176.128 176.094 0.082 0.000 1.015 396 V CA -0.509 61.819 62.300 0.046 0.000 0.827 396 V CB 1.217 33.070 31.823 0.051 0.000 1.018 396 V HN 0.093 nan 8.190 nan 0.000 0.432 397 S N 2.746 118.498 115.700 0.087 0.000 2.603 397 S HA 0.818 5.300 4.470 0.019 0.000 0.268 397 S C 0.613 175.345 174.600 0.220 0.000 1.317 397 S CA 0.338 58.641 58.200 0.172 0.000 1.012 397 S CB 1.583 64.873 63.200 0.150 0.000 0.926 397 S HN 1.112 nan 8.310 nan 0.000 0.539 398 G N -0.298 108.581 108.800 0.133 0.000 2.570 398 G HA2 0.516 4.488 3.960 0.019 0.000 0.310 398 G HA3 0.516 4.488 3.960 0.019 0.000 0.310 398 G C -1.834 172.793 174.900 -0.455 0.000 1.266 398 G CA -0.520 44.408 45.100 -0.287 0.000 0.825 398 G HN 0.639 nan 8.290 nan 0.000 0.483 399 V N 1.453 121.052 119.914 -0.526 0.000 2.417 399 V HA 0.322 4.454 4.120 0.019 0.000 0.291 399 V C 0.830 176.871 176.094 -0.089 0.000 1.024 399 V CA -0.578 61.560 62.300 -0.270 0.000 0.861 399 V CB 1.587 33.193 31.823 -0.361 0.000 0.985 399 V HN 0.731 nan 8.190 nan 0.000 0.436 400 Q N 2.733 122.540 119.800 0.012 0.000 2.079 400 Q HA 0.135 4.487 4.340 0.019 0.000 0.200 400 Q C 0.644 176.652 176.000 0.014 0.000 0.974 400 Q CA 1.434 57.249 55.803 0.019 0.000 0.840 400 Q CB 0.300 29.064 28.738 0.044 0.000 0.898 400 Q HN 0.914 nan 8.270 nan 0.000 0.430 401 A N -0.202 122.633 122.820 0.025 0.000 2.599 401 A HA 0.528 4.860 4.320 0.019 0.000 0.294 401 A C -1.872 175.742 177.584 0.049 0.000 1.055 401 A CA -0.619 51.439 52.037 0.035 0.000 0.683 401 A CB 1.134 20.155 19.000 0.036 0.000 1.278 401 A HN 0.085 nan 8.150 nan 0.000 0.412 402 L N 2.518 123.787 121.223 0.076 0.000 2.481 402 L HA 0.480 4.832 4.340 0.019 0.000 0.255 402 L C -2.599 174.344 176.870 0.122 0.000 1.192 402 L CA -1.607 53.288 54.840 0.090 0.000 0.924 402 L CB 1.671 43.788 42.059 0.097 0.000 1.179 402 L HN 0.444 nan 8.230 nan 0.000 0.491 403 P HA 0.197 nan 4.420 nan 0.000 0.276 403 P C -0.884 176.499 177.300 0.137 0.000 1.264 403 P CA 0.150 63.314 63.100 0.107 0.000 0.769 403 P CB 0.793 32.533 31.700 0.066 0.000 0.840 404 L N 4.187 125.537 121.223 0.211 0.000 2.330 404 L HA 0.724 5.076 4.340 0.019 0.000 0.271 404 L C 0.557 177.598 176.870 0.284 0.000 1.013 404 L CA -1.208 53.822 54.840 0.316 0.000 0.816 404 L CB 2.162 44.489 42.059 0.447 0.000 1.287 404 L HN 0.211 nan 8.230 nan 0.000 0.435 405 V N -1.398 118.713 119.914 0.328 0.000 3.078 405 V HA 0.817 4.949 4.120 0.019 0.000 0.311 405 V C -1.723 174.612 176.094 0.400 0.000 1.138 405 V CA -0.632 61.724 62.300 0.094 0.000 1.007 405 V CB 1.829 33.651 31.823 -0.001 0.000 1.045 405 V HN 0.988 nan 8.190 nan 0.000 0.432 406 W N 0.475 121.853 121.300 0.129 0.000 3.161 406 W HA 0.721 5.392 4.660 0.019 0.000 0.314 406 W C -1.817 174.744 176.519 0.070 0.000 1.245 406 W CA -0.663 56.757 57.345 0.124 0.000 1.191 406 W CB 0.815 30.376 29.460 0.169 0.000 1.392 406 W HN 0.719 nan 8.180 nan 0.000 0.568 407 D N 2.124 122.693 120.400 0.281 0.000 2.316 407 D HA 0.372 5.023 4.640 0.019 0.000 0.245 407 D C -1.497 174.957 176.300 0.257 0.000 1.171 407 D CA -2.423 51.671 54.000 0.156 0.000 0.856 407 D CB 1.944 42.813 40.800 0.115 0.000 1.090 407 D HN 0.074 nan 8.370 nan 0.000 0.476 408 P HA -0.110 nan 4.420 nan 0.000 0.218 408 P C 0.827 178.210 177.300 0.138 0.000 1.146 408 P CA 1.172 64.404 63.100 0.219 0.000 0.813 408 P CB 0.213 31.980 31.700 0.111 0.000 0.778 409 A N -0.625 122.255 122.820 0.099 0.000 2.067 409 A HA -0.119 4.212 4.320 0.019 0.000 0.219 409 A C 1.998 179.622 177.584 0.066 0.000 1.158 409 A CA 1.970 54.046 52.037 0.066 0.000 0.661 409 A CB -1.579 17.451 19.000 0.049 0.000 0.801 409 A HN 0.338 nan 8.150 nan 0.000 0.452 410 T N -2.589 112.021 114.554 0.092 0.000 3.107 410 T HA 0.167 4.528 4.350 0.019 0.000 0.249 410 T C 0.839 175.569 174.700 0.050 0.000 1.096 410 T CA 0.687 62.832 62.100 0.074 0.000 1.012 410 T CB -0.754 68.171 68.868 0.096 0.000 0.977 410 T HN 0.513 nan 8.240 nan 0.000 0.527 411 T N 0.139 114.722 114.554 0.049 0.000 2.897 411 T HA 0.663 5.024 4.350 0.019 0.000 0.278 411 T C -0.776 173.909 174.700 -0.025 0.000 0.981 411 T CA -0.969 61.118 62.100 -0.022 0.000 0.973 411 T CB 1.677 70.520 68.868 -0.042 0.000 1.092 411 T HN 0.599 nan 8.240 nan 0.000 0.543 412 K N -0.384 119.979 120.400 -0.062 0.000 2.543 412 K HA 0.704 5.036 4.320 0.019 0.000 0.255 412 K C -1.169 175.393 176.600 -0.064 0.000 0.934 412 K CA -1.128 55.132 56.287 -0.045 0.000 0.810 412 K CB 1.778 34.258 32.500 -0.033 0.000 1.315 412 K HN 0.758 nan 8.250 nan 0.000 0.433 413 A N 2.891 125.685 122.820 -0.043 0.000 2.362 413 A HA 0.565 4.897 4.320 0.019 0.000 0.276 413 A C -0.215 177.347 177.584 -0.037 0.000 1.153 413 A CA -0.443 51.567 52.037 -0.045 0.000 0.813 413 A CB 0.370 19.354 19.000 -0.027 0.000 1.081 413 A HN 0.485 nan 8.150 nan 0.000 0.507 414 V N 0.000 119.889 119.914 -0.042 0.000 2.409 414 V HA 0.000 4.132 4.120 0.019 0.000 0.244 414 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 414 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556