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 2p4b_1_C DATA FIRST_RESID 25 DATA SEQUENCE PASGALLQQM NLASQSLNYE LSFISINKQG VESLRYRHAR LDNRPLAQLL DATA SEQUENCE QMDGPRREVV QRGNEISYFE PGLEPFTLNG DYIVDSLPSL IYTDFKRLSP DATA SEQUENCE YYDFISVGRT RIADRLCEVI RVVARDGTRY SYIVWMDTES KLPMRVDLLD DATA SEQUENCE RDGETLEQFR VIAFNVNQDI SSSMQTLAKA NLPPXXXXXX XXXXXXSWTP DATA SEQUENCE TWLPQGFSEX XXXXXXXXXX XXXXXXXRLY SDGLFSFSVN VNRATPSSTD DATA SEQUENCE QMLRTGRRTV STSVRDNAEI TIVGELPPQT AKRIAENIKF 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.303 177.300 0.005 0.000 1.155 25 P CA 0.000 63.106 63.100 0.010 0.000 0.800 25 P CB 0.000 31.708 31.700 0.014 0.000 0.726 26 A N -0.179 122.632 122.820 -0.014 0.000 2.267 26 A HA 0.246 4.566 4.320 -0.000 0.000 0.213 26 A C 1.975 179.517 177.584 -0.070 0.000 1.192 26 A CA 1.115 53.129 52.037 -0.038 0.000 0.851 26 A CB 0.202 19.175 19.000 -0.045 0.000 0.881 26 A HN 0.285 nan 8.150 nan 0.000 0.494 27 S N 0.362 116.031 115.700 -0.051 0.000 2.359 27 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 27 S C 2.119 176.572 174.600 -0.246 0.000 1.039 27 S CA 1.690 59.824 58.200 -0.110 0.000 1.042 27 S CB -0.592 62.612 63.200 0.007 0.000 0.915 27 S HN 0.762 nan 8.310 nan 0.000 0.439 28 G N 1.161 109.901 108.800 -0.100 0.000 2.446 28 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 28 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 28 G C 1.582 176.325 174.900 -0.261 0.000 1.168 28 G CA 1.091 46.063 45.100 -0.214 0.000 0.771 28 G HN 0.606 nan 8.290 nan 0.000 0.551 29 A N 0.384 123.119 122.820 -0.142 0.000 1.902 29 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 29 A C 2.466 179.941 177.584 -0.183 0.000 1.181 29 A CA 1.340 53.303 52.037 -0.123 0.000 0.623 29 A CB -0.431 18.524 19.000 -0.074 0.000 0.818 29 A HN 0.364 nan 8.150 nan 0.000 0.443 30 L N -0.607 120.484 121.223 -0.219 0.000 1.970 30 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 30 L C 2.648 179.302 176.870 -0.360 0.000 1.071 30 L CA 1.546 56.239 54.840 -0.245 0.000 0.751 30 L CB -0.617 41.303 42.059 -0.232 0.000 0.889 30 L HN 0.403 nan 8.230 nan 0.000 0.432 31 L N -0.818 120.048 121.223 -0.595 0.000 2.021 31 L HA -0.339 4.001 4.340 -0.000 0.000 0.215 31 L C 2.687 179.192 176.870 -0.609 0.000 1.074 31 L CA 1.516 55.783 54.840 -0.956 0.000 0.760 31 L CB -0.607 40.242 42.059 -2.018 0.000 0.889 31 L HN 0.406 nan 8.230 nan 0.000 0.433 32 Q N -0.504 119.065 119.800 -0.385 0.000 2.061 32 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 32 Q C 2.348 178.295 176.000 -0.087 0.000 0.984 32 Q CA 1.748 57.496 55.803 -0.092 0.000 0.846 32 Q CB -0.011 28.684 28.738 -0.072 0.000 0.902 32 Q HN 0.539 nan 8.270 nan 0.000 0.421 33 Q N -0.266 119.455 119.800 -0.132 0.000 2.119 33 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 33 Q C 2.049 177.981 176.000 -0.113 0.000 0.972 33 Q CA 1.308 57.050 55.803 -0.102 0.000 0.847 33 Q CB -0.129 28.547 28.738 -0.104 0.000 0.903 33 Q HN 0.473 nan 8.270 nan 0.000 0.433 34 M N 0.583 120.084 119.600 -0.165 0.000 2.117 34 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 34 M C 1.733 177.950 176.300 -0.138 0.000 1.065 34 M CA 1.666 56.860 55.300 -0.176 0.000 1.114 34 M CB -0.189 32.268 32.600 -0.238 0.000 1.361 34 M HN 0.191 nan 8.290 nan 0.000 0.408 35 N N -0.127 118.524 118.700 -0.082 0.000 2.244 35 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 35 N C 1.727 177.222 175.510 -0.025 0.000 1.016 35 N CA 0.697 53.728 53.050 -0.032 0.000 0.866 35 N CB 0.135 38.654 38.487 0.053 0.000 0.980 35 N HN 0.312 nan 8.380 nan 0.000 0.430 36 L N 1.166 122.372 121.223 -0.028 0.000 2.027 36 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 36 L C 2.593 179.459 176.870 -0.008 0.000 1.074 36 L CA 1.559 56.394 54.840 -0.008 0.000 0.745 36 L CB -1.657 40.395 42.059 -0.012 0.000 0.898 36 L HN 0.219 nan 8.230 nan 0.000 0.433 37 A N -0.993 121.800 122.820 -0.044 0.000 1.978 37 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 37 A C 2.409 179.948 177.584 -0.074 0.000 1.170 37 A CA 1.866 53.870 52.037 -0.055 0.000 0.636 37 A CB -0.549 18.388 19.000 -0.106 0.000 0.810 37 A HN 0.465 nan 8.150 nan 0.000 0.448 38 S N -0.567 115.068 115.700 -0.109 0.000 2.507 38 S HA -0.117 4.352 4.470 -0.000 0.000 0.235 38 S C 1.800 176.362 174.600 -0.064 0.000 0.988 38 S CA 1.379 59.516 58.200 -0.105 0.000 0.944 38 S CB -0.124 63.002 63.200 -0.124 0.000 0.762 38 S HN 0.767 nan 8.310 nan 0.000 0.526 39 Q N -0.065 119.746 119.800 0.019 0.000 2.423 39 Q HA 0.116 4.456 4.340 -0.000 0.000 0.231 39 Q C 2.140 178.299 176.000 0.264 0.000 0.894 39 Q CA 0.847 56.725 55.803 0.124 0.000 0.938 39 Q CB 0.120 28.939 28.738 0.135 0.000 1.079 39 Q HN 0.597 nan 8.270 nan 0.000 0.552 40 S N -0.094 115.724 115.700 0.198 0.000 2.470 40 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 40 S C 0.952 175.707 174.600 0.258 0.000 1.024 40 S CA -0.253 58.072 58.200 0.208 0.000 0.931 40 S CB -0.031 63.239 63.200 0.116 0.000 0.791 40 S HN 0.069 nan 8.310 nan 0.000 0.513 41 L N 2.026 123.434 121.223 0.308 0.000 2.456 41 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 41 L C -0.020 177.149 176.870 0.499 0.000 1.162 41 L CA -0.493 54.561 54.840 0.356 0.000 0.808 41 L CB 0.282 42.529 42.059 0.314 0.000 1.136 41 L HN 0.246 nan 8.230 nan 0.000 0.466 42 N N 0.714 119.622 118.700 0.345 0.000 2.444 42 N HA 0.508 5.248 4.740 -0.000 0.000 0.262 42 N C -1.558 174.117 175.510 0.276 0.000 0.974 42 N CA -0.476 52.687 53.050 0.188 0.000 0.933 42 N CB 1.232 39.768 38.487 0.081 0.000 1.137 42 N HN 0.417 nan 8.380 nan 0.000 0.498 43 Y N -0.665 119.713 120.300 0.130 0.000 2.689 43 Y HA 0.503 5.053 4.550 -0.000 0.000 0.333 43 Y C -1.417 174.543 175.900 0.100 0.000 1.208 43 Y CA -1.274 56.899 58.100 0.121 0.000 1.055 43 Y CB 1.348 39.910 38.460 0.171 0.000 1.304 43 Y HN 0.298 nan 8.280 nan 0.000 0.455 44 E N 1.925 122.313 120.200 0.313 0.000 2.256 44 E HA 0.678 5.028 4.350 -0.000 0.000 0.268 44 E C -2.219 174.616 176.600 0.392 0.000 0.877 44 E CA -0.873 55.665 56.400 0.230 0.000 0.757 44 E CB 1.899 31.668 29.700 0.116 0.000 1.183 44 E HN 0.794 nan 8.360 nan 0.000 0.418 45 L N 2.841 124.329 121.223 0.441 0.000 2.376 45 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 45 L C -0.576 176.562 176.870 0.448 0.000 0.987 45 L CA -0.887 54.237 54.840 0.473 0.000 0.828 45 L CB 2.195 44.566 42.059 0.520 0.000 1.249 45 L HN 0.429 nan 8.230 nan 0.000 0.409 46 S N 3.531 119.418 115.700 0.312 0.000 2.422 46 S HA 0.691 5.161 4.470 -0.000 0.000 0.298 46 S C -0.617 174.100 174.600 0.195 0.000 1.118 46 S CA -0.469 57.847 58.200 0.193 0.000 1.083 46 S CB 0.280 63.542 63.200 0.103 0.000 0.971 46 S HN 0.434 nan 8.310 nan 0.000 0.478 47 F N 2.302 122.227 119.950 -0.041 0.000 2.706 47 F HA 0.853 5.380 4.527 -0.000 0.000 0.328 47 F C -1.017 174.685 175.800 -0.164 0.000 1.123 47 F CA -1.624 56.256 58.000 -0.200 0.000 0.978 47 F CB 0.983 39.718 39.000 -0.440 0.000 1.404 47 F HN 0.406 nan 8.300 nan 0.000 0.497 48 I N -0.093 120.403 120.570 -0.124 0.000 2.689 48 I HA 0.732 4.902 4.170 -0.000 0.000 0.299 48 I C -1.033 175.107 176.117 0.040 0.000 1.059 48 I CA -0.909 60.298 61.300 -0.154 0.000 1.055 48 I CB 2.023 39.962 38.000 -0.102 0.000 1.243 48 I HN 0.669 nan 8.210 nan 0.000 0.425 49 S N 5.513 121.237 115.700 0.040 0.000 2.498 49 S HA 0.702 5.171 4.470 -0.000 0.000 0.317 49 S C -0.743 173.904 174.600 0.079 0.000 1.090 49 S CA -0.598 57.699 58.200 0.161 0.000 1.089 49 S CB 0.571 63.905 63.200 0.224 0.000 0.997 49 S HN 0.544 nan 8.310 nan 0.000 0.470 50 I N 5.176 125.794 120.570 0.080 0.000 2.441 50 I HA 0.559 4.728 4.170 -0.000 0.000 0.295 50 I C -0.233 175.917 176.117 0.056 0.000 0.994 50 I CA -0.713 60.615 61.300 0.047 0.000 1.144 50 I CB 1.801 39.814 38.000 0.022 0.000 1.314 50 I HN 0.806 nan 8.210 nan 0.000 0.445 51 N N 3.905 122.629 118.700 0.041 0.000 3.387 51 N HA 0.217 4.957 4.740 -0.000 0.000 0.294 51 N C 0.059 175.584 175.510 0.026 0.000 1.519 51 N CA -0.835 52.237 53.050 0.037 0.000 0.875 51 N CB 0.498 39.016 38.487 0.052 0.000 1.657 51 N HN 0.072 nan 8.380 nan 0.000 0.527 52 K N -0.106 120.308 120.400 0.023 0.000 2.052 52 K HA -0.192 4.127 4.320 -0.000 0.000 0.215 52 K C 1.613 178.225 176.600 0.020 0.000 1.053 52 K CA 2.223 58.520 56.287 0.018 0.000 0.934 52 K CB -0.646 31.866 32.500 0.019 0.000 0.717 52 K HN 0.607 nan 8.250 nan 0.000 0.450 53 Q N -1.026 118.790 119.800 0.026 0.000 2.061 53 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 53 Q C 1.320 177.332 176.000 0.020 0.000 0.984 53 Q CA 1.570 57.388 55.803 0.025 0.000 0.846 53 Q CB -0.078 28.680 28.738 0.033 0.000 0.902 53 Q HN 0.516 nan 8.270 nan 0.000 0.421 54 G N -2.143 106.669 108.800 0.020 0.000 2.455 54 G HA2 0.282 4.242 3.960 -0.000 0.000 0.223 54 G HA3 0.282 4.242 3.960 -0.000 0.000 0.223 54 G C -1.725 173.181 174.900 0.010 0.000 1.226 54 G CA -0.457 44.651 45.100 0.012 0.000 0.948 54 G HN -0.068 nan 8.290 nan 0.000 0.478 55 V N 1.158 121.072 119.914 -0.000 0.000 2.409 55 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 55 V C -0.266 175.815 176.094 -0.022 0.000 1.020 55 V CA -0.513 61.780 62.300 -0.011 0.000 0.848 55 V CB 1.392 33.202 31.823 -0.021 0.000 0.990 55 V HN 0.771 nan 8.190 nan 0.000 0.430 56 E N 2.800 122.982 120.200 -0.030 0.000 2.187 56 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 56 E C -0.788 175.734 176.600 -0.131 0.000 0.896 56 E CA -0.435 55.932 56.400 -0.054 0.000 0.766 56 E CB 1.678 31.364 29.700 -0.024 0.000 1.142 56 E HN 0.657 nan 8.360 nan 0.000 0.408 57 S N 3.794 119.409 115.700 -0.142 0.000 2.537 57 S HA 0.504 4.973 4.470 -0.000 0.000 0.275 57 S C -0.487 173.940 174.600 -0.288 0.000 1.272 57 S CA -0.446 57.628 58.200 -0.210 0.000 1.050 57 S CB 0.427 63.549 63.200 -0.130 0.000 0.961 57 S HN 0.394 nan 8.310 nan 0.000 0.496 58 L N 2.321 123.238 121.223 -0.510 0.000 2.466 58 L HA 0.599 4.939 4.340 -0.000 0.000 0.258 58 L C -0.378 176.242 176.870 -0.417 0.000 0.973 58 L CA -0.670 53.842 54.840 -0.547 0.000 0.826 58 L CB 2.186 43.703 42.059 -0.902 0.000 1.372 58 L HN 0.472 nan 8.230 nan 0.000 0.409 59 R N 1.368 121.833 120.500 -0.058 0.000 2.534 59 R HA 0.510 4.850 4.340 -0.000 0.000 0.301 59 R C -2.060 174.448 176.300 0.346 0.000 0.961 59 R CA -0.607 55.581 56.100 0.147 0.000 0.871 59 R CB 1.749 32.099 30.300 0.082 0.000 1.170 59 R HN 0.590 nan 8.270 nan 0.000 0.446 60 Y N 4.033 124.535 120.300 0.336 0.000 2.338 60 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 60 Y C -1.108 174.909 175.900 0.195 0.000 0.968 60 Y CA -0.809 57.476 58.100 0.308 0.000 1.123 60 Y CB 1.194 39.919 38.460 0.442 0.000 1.165 60 Y HN 0.540 nan 8.280 nan 0.000 0.452 61 R N 4.580 124.845 120.500 -0.393 0.000 2.532 61 R HA 0.423 4.763 4.340 -0.000 0.000 0.295 61 R C -1.267 174.563 176.300 -0.783 0.000 0.968 61 R CA -0.870 54.961 56.100 -0.448 0.000 0.916 61 R CB 1.422 31.589 30.300 -0.222 0.000 1.124 61 R HN 0.703 nan 8.270 nan 0.000 0.463 62 H N 0.463 119.017 119.070 -0.860 0.000 2.996 62 H HA 0.709 5.265 4.556 -0.000 0.000 0.368 62 H C -2.032 172.992 175.328 -0.507 0.000 1.185 62 H CA -0.505 55.070 56.048 -0.788 0.000 1.160 62 H CB 2.266 31.374 29.762 -1.091 0.000 1.820 62 H HN 0.774 nan 8.280 nan 0.000 0.547 63 A N 3.718 125.936 122.820 -1.002 0.000 2.608 63 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 63 A C -1.467 175.802 177.584 -0.524 0.000 1.066 63 A CA -0.772 50.953 52.037 -0.519 0.000 0.676 63 A CB 1.721 20.560 19.000 -0.268 0.000 1.277 63 A HN 0.668 nan 8.150 nan 0.000 0.413 64 R N 1.165 121.549 120.500 -0.193 0.000 2.412 64 R HA 0.506 4.846 4.340 -0.000 0.000 0.304 64 R C -1.848 174.423 176.300 -0.048 0.000 1.066 64 R CA -0.600 55.444 56.100 -0.094 0.000 0.923 64 R CB 0.980 31.300 30.300 0.034 0.000 1.156 64 R HN 0.693 nan 8.270 nan 0.000 0.513 65 L N 5.171 126.359 121.223 -0.060 0.000 2.255 65 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 65 L C -0.811 176.046 176.870 -0.021 0.000 1.046 65 L CA 0.287 55.105 54.840 -0.037 0.000 0.816 65 L CB 0.924 42.955 42.059 -0.046 0.000 1.197 65 L HN 0.710 nan 8.230 nan 0.000 0.427 66 D N 4.704 125.099 120.400 -0.009 0.000 2.812 66 D HA -0.297 4.343 4.640 -0.000 0.000 0.237 66 D C 0.725 177.026 176.300 0.001 0.000 1.162 66 D CA 1.122 55.120 54.000 -0.002 0.000 0.740 66 D CB -0.925 39.872 40.800 -0.005 0.000 1.000 66 D HN 1.047 nan 8.370 nan 0.000 0.416 67 N N -1.080 117.625 118.700 0.009 0.000 2.678 67 N HA -0.334 4.406 4.740 -0.000 0.000 0.250 67 N C -0.004 175.513 175.510 0.012 0.000 1.136 67 N CA 1.059 54.120 53.050 0.017 0.000 0.757 67 N CB -0.143 38.354 38.487 0.017 0.000 1.135 67 N HN 0.299 nan 8.380 nan 0.000 0.565 68 R N 1.294 121.792 120.500 -0.003 0.000 2.338 68 R HA 0.417 4.756 4.340 -0.000 0.000 0.317 68 R C -2.505 173.774 176.300 -0.035 0.000 0.968 68 R CA -1.930 54.162 56.100 -0.012 0.000 0.849 68 R CB 1.015 31.303 30.300 -0.019 0.000 1.128 68 R HN 0.018 nan 8.270 nan 0.000 0.448 69 P HA 0.169 nan 4.420 nan 0.000 0.281 69 P C -1.053 176.182 177.300 -0.108 0.000 1.252 69 P CA -0.105 62.960 63.100 -0.059 0.000 0.778 69 P CB 1.043 32.771 31.700 0.047 0.000 0.895 70 L N 2.889 123.969 121.223 -0.239 0.000 2.406 70 L HA 0.785 5.125 4.340 -0.000 0.000 0.272 70 L C -0.105 176.597 176.870 -0.280 0.000 0.980 70 L CA -0.560 54.158 54.840 -0.203 0.000 0.831 70 L CB 2.062 44.006 42.059 -0.191 0.000 1.253 70 L HN 0.432 nan 8.230 nan 0.000 0.406 71 A N 3.298 126.029 122.820 -0.147 0.000 2.572 71 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 71 A C -1.639 175.900 177.584 -0.075 0.000 1.072 71 A CA -0.527 51.410 52.037 -0.168 0.000 0.691 71 A CB 2.388 21.396 19.000 0.014 0.000 1.291 71 A HN 0.625 nan 8.150 nan 0.000 0.404 72 Q N 0.869 120.595 119.800 -0.123 0.000 2.304 72 Q HA 0.618 4.958 4.340 -0.000 0.000 0.270 72 Q C -2.321 173.764 176.000 0.142 0.000 1.035 72 Q CA -0.714 55.094 55.803 0.007 0.000 0.781 72 Q CB 1.907 30.627 28.738 -0.029 0.000 1.261 72 Q HN 0.772 nan 8.270 nan 0.000 0.444 73 L N 5.059 126.410 121.223 0.213 0.000 2.305 73 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 73 L C -1.971 174.990 176.870 0.151 0.000 1.013 73 L CA -0.600 54.414 54.840 0.290 0.000 0.819 73 L CB 1.583 43.815 42.059 0.288 0.000 1.227 73 L HN 0.676 nan 8.230 nan 0.000 0.417 74 L N 4.437 125.736 121.223 0.126 0.000 2.376 74 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 74 L C -0.470 176.413 176.870 0.022 0.000 0.987 74 L CA -0.156 54.719 54.840 0.058 0.000 0.828 74 L CB 1.776 43.856 42.059 0.034 0.000 1.249 74 L HN 0.773 nan 8.230 nan 0.000 0.409 75 Q N 4.158 123.968 119.800 0.016 0.000 2.286 75 Q HA 0.152 4.492 4.340 -0.000 0.000 0.267 75 Q C 0.335 176.322 176.000 -0.021 0.000 1.028 75 Q CA -0.168 55.630 55.803 -0.009 0.000 0.901 75 Q CB 0.950 29.696 28.738 0.013 0.000 1.183 75 Q HN 0.749 nan 8.270 nan 0.000 0.392 76 M N 1.766 121.338 119.600 -0.046 0.000 2.476 76 M HA 0.098 4.577 4.480 -0.000 0.000 0.262 76 M C -0.393 175.888 176.300 -0.031 0.000 1.111 76 M CA 0.747 56.023 55.300 -0.040 0.000 1.127 76 M CB -0.151 32.415 32.600 -0.057 0.000 1.376 76 M HN 0.496 nan 8.290 nan 0.000 0.465 77 D N -0.028 120.354 120.400 -0.030 0.000 2.269 77 D HA 0.599 5.238 4.640 -0.000 0.000 0.244 77 D C 0.788 177.083 176.300 -0.009 0.000 0.992 77 D CA 0.387 54.375 54.000 -0.020 0.000 0.894 77 D CB 1.413 42.199 40.800 -0.024 0.000 1.248 77 D HN 0.286 nan 8.370 nan 0.000 0.468 78 G N 1.370 110.167 108.800 -0.004 0.000 2.598 78 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 78 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 78 G C -2.237 172.668 174.900 0.008 0.000 1.302 78 G CA -1.016 44.086 45.100 0.004 0.000 0.903 78 G HN 0.533 nan 8.290 nan 0.000 0.575 79 P HA 0.281 nan 4.420 nan 0.000 0.263 79 P C 0.251 177.564 177.300 0.022 0.000 1.175 79 P CA 0.203 63.317 63.100 0.023 0.000 0.761 79 P CB 0.298 32.018 31.700 0.033 0.000 0.794 80 R N 3.295 123.806 120.500 0.019 0.000 2.309 80 R HA 0.158 4.497 4.340 -0.000 0.000 0.331 80 R C 0.039 176.360 176.300 0.036 0.000 1.116 80 R CA -0.074 56.035 56.100 0.014 0.000 0.970 80 R CB -0.044 30.253 30.300 -0.004 0.000 1.024 80 R HN 0.370 nan 8.270 nan 0.000 0.472 81 R N 2.815 123.343 120.500 0.045 0.000 2.343 81 R HA 0.182 4.522 4.340 -0.000 0.000 0.320 81 R C -0.995 175.349 176.300 0.074 0.000 0.956 81 R CA -0.442 55.703 56.100 0.074 0.000 0.836 81 R CB 1.317 31.661 30.300 0.074 0.000 1.151 81 R HN 0.603 nan 8.270 nan 0.000 0.450 82 E N 3.052 123.321 120.200 0.115 0.000 2.288 82 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 82 E C -1.585 175.093 176.600 0.130 0.000 0.885 82 E CA -0.878 55.593 56.400 0.119 0.000 0.767 82 E CB 2.178 31.929 29.700 0.086 0.000 1.220 82 E HN 0.239 nan 8.360 nan 0.000 0.427 83 V N 3.833 123.776 119.914 0.048 0.000 2.760 83 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 83 V C -0.353 175.732 176.094 -0.015 0.000 1.077 83 V CA -0.714 61.516 62.300 -0.116 0.000 0.910 83 V CB 1.701 33.361 31.823 -0.272 0.000 1.008 83 V HN 0.594 nan 8.190 nan 0.000 0.424 84 V N 2.321 122.215 119.914 -0.034 0.000 3.126 84 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 84 V C -0.916 175.171 176.094 -0.012 0.000 1.138 84 V CA -0.656 61.656 62.300 0.020 0.000 1.034 84 V CB 1.993 33.868 31.823 0.087 0.000 1.075 84 V HN 0.973 nan 8.190 nan 0.000 0.442 85 Q N 1.329 121.135 119.800 0.009 0.000 2.359 85 Q HA 0.716 5.056 4.340 -0.000 0.000 0.274 85 Q C -1.142 174.855 176.000 -0.004 0.000 1.074 85 Q CA -0.867 54.944 55.803 0.013 0.000 0.810 85 Q CB 2.412 31.186 28.738 0.059 0.000 1.342 85 Q HN 0.943 nan 8.270 nan 0.000 0.427 86 R N 2.763 123.263 120.500 -0.001 0.000 2.867 86 R HA 0.458 4.798 4.340 -0.000 0.000 0.288 86 R C -0.386 175.913 176.300 -0.002 0.000 1.360 86 R CA 0.647 56.741 56.100 -0.010 0.000 1.042 86 R CB 0.624 30.919 30.300 -0.008 0.000 1.287 86 R HN 0.976 nan 8.270 nan 0.000 0.404 87 G N 3.093 111.892 108.800 -0.001 0.000 2.562 87 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.250 87 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.250 87 G C 0.110 175.011 174.900 0.002 0.000 1.269 87 G CA 0.101 45.201 45.100 0.001 0.000 0.919 87 G HN 0.595 nan 8.290 nan 0.000 0.574 88 N N 2.371 121.069 118.700 -0.003 0.000 2.515 88 N HA -0.004 4.736 4.740 -0.000 0.000 0.191 88 N C 0.505 176.011 175.510 -0.005 0.000 1.182 88 N CA 1.320 54.362 53.050 -0.012 0.000 0.879 88 N CB -0.220 38.258 38.487 -0.016 0.000 0.984 88 N HN 0.774 nan 8.380 nan 0.000 0.453 89 E N 0.578 120.781 120.200 0.005 0.000 2.145 89 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 89 E C -0.618 175.995 176.600 0.023 0.000 0.906 89 E CA -0.692 55.720 56.400 0.019 0.000 0.761 89 E CB 1.579 31.290 29.700 0.018 0.000 1.116 89 E HN -0.044 nan 8.360 nan 0.000 0.408 90 I N 2.580 123.183 120.570 0.054 0.000 2.362 90 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 90 I C -0.314 175.837 176.117 0.057 0.000 0.994 90 I CA -0.792 60.528 61.300 0.032 0.000 1.158 90 I CB 1.246 39.286 38.000 0.067 0.000 1.315 90 I HN 0.490 nan 8.210 nan 0.000 0.451 91 S N 6.586 122.229 115.700 -0.095 0.000 2.462 91 S HA 0.577 5.047 4.470 -0.000 0.000 0.294 91 S C -0.692 173.640 174.600 -0.446 0.000 1.144 91 S CA -0.445 57.632 58.200 -0.205 0.000 1.088 91 S CB 0.731 63.783 63.200 -0.246 0.000 1.009 91 S HN 0.312 nan 8.310 nan 0.000 0.484 92 Y N 1.536 121.365 120.300 -0.786 0.000 2.331 92 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 92 Y C -0.541 174.854 175.900 -0.842 0.000 0.992 92 Y CA -0.874 56.769 58.100 -0.762 0.000 1.121 92 Y CB 0.819 38.689 38.460 -0.983 0.000 1.184 92 Y HN 0.542 nan 8.280 nan 0.000 0.469 93 F N 2.260 122.145 119.950 -0.109 0.000 2.359 93 F HA 0.372 4.898 4.527 -0.000 0.000 0.369 93 F C -0.194 175.602 175.800 -0.006 0.000 1.084 93 F CA -1.026 56.940 58.000 -0.056 0.000 1.096 93 F CB 0.965 39.937 39.000 -0.047 0.000 1.335 93 F HN 0.418 nan 8.300 nan 0.000 0.457 94 E N 3.757 124.055 120.200 0.163 0.000 2.231 94 E HA 0.402 4.752 4.350 -0.000 0.000 0.277 94 E C -2.468 174.213 176.600 0.135 0.000 0.999 94 E CA -2.282 54.206 56.400 0.147 0.000 0.827 94 E CB 0.745 30.535 29.700 0.150 0.000 1.101 94 E HN 0.167 nan 8.360 nan 0.000 0.393 95 P HA -0.005 nan 4.420 nan 0.000 0.258 95 P C 0.636 177.983 177.300 0.079 0.000 1.187 95 P CA 1.236 64.384 63.100 0.080 0.000 0.767 95 P CB 0.434 32.171 31.700 0.062 0.000 0.770 96 G N 2.987 111.833 108.800 0.077 0.000 2.900 96 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 96 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 96 G C 0.200 175.151 174.900 0.085 0.000 1.293 96 G CA -0.352 44.790 45.100 0.070 0.000 0.792 96 G HN 0.443 nan 8.290 nan 0.000 0.527 97 L N 1.219 122.503 121.223 0.101 0.000 2.472 97 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 97 L C 0.925 177.875 176.870 0.134 0.000 1.254 97 L CA 0.457 55.369 54.840 0.120 0.000 0.823 97 L CB 0.236 42.386 42.059 0.151 0.000 1.096 97 L HN 0.525 nan 8.230 nan 0.000 0.521 98 E N 2.354 122.642 120.200 0.146 0.000 2.249 98 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 98 E C -2.200 174.493 176.600 0.156 0.000 1.016 98 E CA -1.780 54.706 56.400 0.143 0.000 0.830 98 E CB 0.769 30.541 29.700 0.121 0.000 1.081 98 E HN 0.224 nan 8.360 nan 0.000 0.395 99 P HA 0.101 nan 4.420 nan 0.000 0.271 99 P C -1.095 176.142 177.300 -0.105 0.000 1.233 99 P CA -0.033 62.956 63.100 -0.184 0.000 0.764 99 P CB -0.151 31.435 31.700 -0.190 0.000 0.825 100 F N 0.194 120.051 119.950 -0.154 0.000 2.593 100 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 100 F C -0.433 175.319 175.800 -0.080 0.000 1.060 100 F CA -1.052 56.885 58.000 -0.105 0.000 0.940 100 F CB 1.096 40.039 39.000 -0.096 0.000 1.268 100 F HN 0.055 nan 8.300 nan 0.000 0.475 101 T N 2.456 117.120 114.554 0.182 0.000 2.932 101 T HA 0.824 5.174 4.350 -0.000 0.000 0.289 101 T C -0.702 174.114 174.700 0.193 0.000 1.039 101 T CA -0.593 61.582 62.100 0.125 0.000 1.024 101 T CB 1.728 70.627 68.868 0.051 0.000 1.090 101 T HN 0.629 nan 8.240 nan 0.000 0.496 102 L N 1.026 122.344 121.223 0.159 0.000 2.630 102 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 102 L C -0.579 176.335 176.870 0.073 0.000 1.072 102 L CA -1.365 53.539 54.840 0.107 0.000 0.885 102 L CB 1.744 43.863 42.059 0.100 0.000 1.502 102 L HN 0.427 nan 8.230 nan 0.000 0.406 103 N N 0.302 119.020 118.700 0.031 0.000 2.524 103 N HA 0.686 5.426 4.740 -0.000 0.000 0.283 103 N C -0.384 175.116 175.510 -0.016 0.000 1.142 103 N CA 0.066 53.117 53.050 0.002 0.000 0.984 103 N CB 1.817 40.293 38.487 -0.017 0.000 1.155 103 N HN 0.771 nan 8.380 nan 0.000 0.467 104 G N 0.431 109.200 108.800 -0.051 0.000 2.498 104 G HA2 0.149 4.109 3.960 -0.000 0.000 0.301 104 G HA3 0.149 4.109 3.960 -0.000 0.000 0.301 104 G C -0.882 173.927 174.900 -0.151 0.000 1.577 104 G CA -0.530 44.490 45.100 -0.132 0.000 0.868 104 G HN 0.371 nan 8.290 nan 0.000 0.599 105 D N -0.657 119.584 120.400 -0.265 0.000 2.349 105 D HA 0.275 4.915 4.640 -0.000 0.000 0.214 105 D C 0.052 176.301 176.300 -0.086 0.000 1.063 105 D CA 1.164 55.071 54.000 -0.155 0.000 0.847 105 D CB 0.247 40.973 40.800 -0.123 0.000 0.933 105 D HN 0.540 nan 8.370 nan 0.000 0.513 106 Y N -2.207 118.026 120.300 -0.112 0.000 2.620 106 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 106 Y C -1.532 174.361 175.900 -0.010 0.000 1.173 106 Y CA -1.726 56.307 58.100 -0.112 0.000 1.076 106 Y CB 0.206 38.411 38.460 -0.425 0.000 1.336 106 Y HN -0.320 nan 8.280 nan 0.000 0.459 107 I N 3.220 123.989 120.570 0.332 0.000 2.496 107 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 107 I C 0.390 176.722 176.117 0.358 0.000 1.080 107 I CA -0.819 60.623 61.300 0.237 0.000 1.404 107 I CB 1.223 39.341 38.000 0.197 0.000 1.403 107 I HN 0.651 nan 8.210 nan 0.000 0.539 108 V N 7.288 127.372 119.914 0.284 0.000 2.740 108 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 108 V C 0.484 176.721 176.094 0.239 0.000 1.054 108 V CA 0.239 62.731 62.300 0.320 0.000 1.106 108 V CB 0.406 32.391 31.823 0.270 0.000 0.957 108 V HN 0.966 nan 8.190 nan 0.000 0.486 109 D N 3.146 123.678 120.400 0.220 0.000 2.837 109 D HA -0.174 4.466 4.640 -0.000 0.000 0.230 109 D C 1.001 177.419 176.300 0.197 0.000 1.152 109 D CA 1.268 55.381 54.000 0.189 0.000 0.736 109 D CB -1.212 39.705 40.800 0.195 0.000 1.084 109 D HN 0.938 nan 8.370 nan 0.000 0.429 110 S N -0.997 114.767 115.700 0.108 0.000 2.907 110 S HA 0.326 4.796 4.470 -0.000 0.000 0.166 110 S C 1.047 175.492 174.600 -0.258 0.000 0.956 110 S CA -0.637 57.550 58.200 -0.023 0.000 1.531 110 S CB 0.096 63.188 63.200 -0.179 0.000 0.573 110 S HN 0.220 nan 8.310 nan 0.000 0.488 111 L N 3.392 124.280 121.223 -0.558 0.000 2.467 111 L HA 0.336 4.676 4.340 -0.000 0.000 0.270 111 L C -2.069 174.396 176.870 -0.675 0.000 1.205 111 L CA -1.833 52.540 54.840 -0.778 0.000 0.828 111 L CB -0.136 41.450 42.059 -0.789 0.000 1.101 111 L HN 0.395 nan 8.230 nan 0.000 0.479 112 P HA 0.016 nan 4.420 nan 0.000 0.271 112 P C 0.471 177.428 177.300 -0.573 0.000 1.216 112 P CA -0.331 62.465 63.100 -0.508 0.000 0.776 112 P CB 0.978 32.412 31.700 -0.444 0.000 0.881 113 S N 2.367 117.872 115.700 -0.325 0.000 2.441 113 S HA -0.230 4.239 4.470 -0.000 0.000 0.242 113 S C 1.753 176.094 174.600 -0.432 0.000 1.018 113 S CA 1.209 59.238 58.200 -0.285 0.000 0.988 113 S CB -1.166 61.998 63.200 -0.059 0.000 0.778 113 S HN 0.383 nan 8.310 nan 0.000 0.498 114 L N 1.727 122.637 121.223 -0.522 0.000 2.017 114 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 114 L C 2.158 178.697 176.870 -0.552 0.000 1.073 114 L CA 1.630 56.079 54.840 -0.652 0.000 0.745 114 L CB -0.756 40.801 42.059 -0.836 0.000 0.894 114 L HN 0.255 nan 8.230 nan 0.000 0.432 115 I N -0.696 119.498 120.570 -0.626 0.000 2.315 115 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 115 I C 2.287 178.123 176.117 -0.470 0.000 1.125 115 I CA 1.575 62.541 61.300 -0.556 0.000 1.392 115 I CB -1.871 35.680 38.000 -0.748 0.000 1.065 115 I HN 0.375 nan 8.210 nan 0.000 0.424 116 Y N 0.895 120.992 120.300 -0.339 0.000 2.529 116 Y HA 0.056 4.606 4.550 -0.000 0.000 0.290 116 Y C 1.397 177.080 175.900 -0.362 0.000 1.177 116 Y CA -0.442 57.476 58.100 -0.304 0.000 1.305 116 Y CB -0.494 37.770 38.460 -0.327 0.000 1.047 116 Y HN 0.003 nan 8.280 nan 0.000 0.522 117 T N 1.051 115.321 114.554 -0.474 0.000 2.926 117 T HA -0.088 4.262 4.350 -0.000 0.000 0.307 117 T C 0.075 174.345 174.700 -0.716 0.000 1.059 117 T CA -0.287 61.375 62.100 -0.730 0.000 1.122 117 T CB 0.500 68.599 68.868 -1.282 0.000 0.972 117 T HN 0.115 nan 8.240 nan 0.000 0.545 118 D N 1.635 121.738 120.400 -0.496 0.000 2.494 118 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 118 D C 0.429 176.539 176.300 -0.317 0.000 1.153 118 D CA -0.641 53.184 54.000 -0.291 0.000 0.954 118 D CB -0.308 40.396 40.800 -0.161 0.000 1.034 118 D HN 0.371 nan 8.370 nan 0.000 0.518 119 F N 1.977 121.828 119.950 -0.166 0.000 2.250 119 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 119 F C 2.464 178.251 175.800 -0.022 0.000 1.077 119 F CA 0.860 58.765 58.000 -0.158 0.000 1.348 119 F CB -0.170 38.615 39.000 -0.358 0.000 1.040 119 F HN 0.327 nan 8.300 nan 0.000 0.509 120 K N 0.508 120.971 120.400 0.106 0.000 2.097 120 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 120 K C 2.468 179.079 176.600 0.018 0.000 1.049 120 K CA 1.032 57.363 56.287 0.075 0.000 0.933 120 K CB -0.119 32.403 32.500 0.037 0.000 0.717 120 K HN 0.082 nan 8.250 nan 0.000 0.442 121 R N 0.852 121.334 120.500 -0.029 0.000 2.092 121 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 121 R C 2.068 178.259 176.300 -0.181 0.000 1.119 121 R CA 1.153 57.222 56.100 -0.050 0.000 0.970 121 R CB -0.142 30.135 30.300 -0.038 0.000 0.864 121 R HN 0.281 nan 8.270 nan 0.000 0.440 122 L N 0.708 121.779 121.223 -0.253 0.000 2.418 122 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 122 L C 2.400 178.954 176.870 -0.525 0.000 1.125 122 L CA 0.815 55.304 54.840 -0.584 0.000 0.835 122 L CB -0.427 41.364 42.059 -0.448 0.000 0.953 122 L HN 0.211 nan 8.230 nan 0.000 0.454 123 S N 0.401 115.992 115.700 -0.182 0.000 2.402 123 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 123 S C -0.379 174.061 174.600 -0.268 0.000 1.030 123 S CA 0.952 59.017 58.200 -0.224 0.000 1.003 123 S CB -1.629 61.589 63.200 0.030 0.000 0.813 123 S HN 0.293 nan 8.310 nan 0.000 0.477 124 P HA 0.002 nan 4.420 nan 0.000 0.219 124 P C 0.897 178.181 177.300 -0.026 0.000 1.150 124 P CA 0.862 63.912 63.100 -0.084 0.000 0.814 124 P CB -0.216 31.515 31.700 0.051 0.000 0.787 125 Y N -5.286 115.035 120.300 0.035 0.000 2.584 125 Y HA 0.485 5.035 4.550 -0.000 0.000 0.254 125 Y C -0.081 175.784 175.900 -0.060 0.000 1.177 125 Y CA -1.181 56.921 58.100 0.003 0.000 1.216 125 Y CB -0.538 37.930 38.460 0.013 0.000 1.172 125 Y HN -0.184 nan 8.280 nan 0.000 0.529 126 Y N 0.905 121.034 120.300 -0.285 0.000 2.545 126 Y HA 0.472 5.022 4.550 -0.000 0.000 0.348 126 Y C -0.521 175.079 175.900 -0.500 0.000 1.002 126 Y CA -1.833 56.100 58.100 -0.277 0.000 1.039 126 Y CB 1.524 39.824 38.460 -0.267 0.000 1.271 126 Y HN -0.004 nan 8.280 nan 0.000 0.467 127 D N 2.168 122.468 120.400 -0.167 0.000 2.192 127 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 127 D C -1.185 175.058 176.300 -0.094 0.000 1.042 127 D CA -0.101 53.775 54.000 -0.205 0.000 0.847 127 D CB 1.289 42.057 40.800 -0.053 0.000 1.186 127 D HN 0.350 nan 8.370 nan 0.000 0.461 128 F N 2.301 122.273 119.950 0.036 0.000 2.325 128 F HA 0.401 4.928 4.527 -0.000 0.000 0.369 128 F C 0.476 176.254 175.800 -0.036 0.000 1.095 128 F CA -0.942 57.047 58.000 -0.018 0.000 1.082 128 F CB 0.915 39.870 39.000 -0.075 0.000 1.289 128 F HN -0.006 nan 8.300 nan 0.000 0.462 129 I N 2.112 122.763 120.570 0.136 0.000 2.336 129 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 129 I C 0.300 176.412 176.117 -0.007 0.000 0.991 129 I CA -0.584 60.744 61.300 0.047 0.000 1.227 129 I CB 1.688 39.708 38.000 0.033 0.000 1.366 129 I HN 0.399 nan 8.210 nan 0.000 0.466 130 S N 5.224 120.911 115.700 -0.021 0.000 2.448 130 S HA 0.252 4.722 4.470 -0.000 0.000 0.279 130 S C 0.728 175.293 174.600 -0.059 0.000 1.195 130 S CA -0.737 57.430 58.200 -0.054 0.000 1.051 130 S CB 0.648 63.822 63.200 -0.042 0.000 0.948 130 S HN 0.521 nan 8.310 nan 0.000 0.493 131 V N 2.727 122.586 119.914 -0.092 0.000 3.578 131 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 131 V C 1.024 177.076 176.094 -0.069 0.000 1.376 131 V CA 0.443 62.694 62.300 -0.080 0.000 1.083 131 V CB -0.993 30.767 31.823 -0.105 0.000 0.911 131 V HN 1.154 nan 8.190 nan 0.000 0.433 132 G N 0.787 109.543 108.800 -0.073 0.000 2.306 132 G HA2 0.068 4.028 3.960 -0.000 0.000 0.262 132 G HA3 0.068 4.028 3.960 -0.000 0.000 0.262 132 G C -0.815 174.056 174.900 -0.047 0.000 1.263 132 G CA -0.502 44.570 45.100 -0.046 0.000 1.088 132 G HN 0.526 nan 8.290 nan 0.000 0.489 133 R N -0.732 119.762 120.500 -0.009 0.000 2.771 133 R HA 0.839 5.179 4.340 -0.000 0.000 0.274 133 R C -0.990 175.349 176.300 0.064 0.000 0.987 133 R CA -0.540 55.571 56.100 0.018 0.000 0.908 133 R CB 2.342 32.650 30.300 0.015 0.000 1.213 133 R HN 0.782 nan 8.270 nan 0.000 0.468 134 T N 0.397 115.020 114.554 0.114 0.000 2.739 134 T HA 0.376 4.726 4.350 -0.000 0.000 0.303 134 T C -0.917 173.861 174.700 0.131 0.000 1.389 134 T CA -0.994 61.189 62.100 0.138 0.000 1.001 134 T CB 1.754 70.758 68.868 0.226 0.000 1.436 134 T HN 0.360 nan 8.240 nan 0.000 0.500 135 R N 0.450 121.004 120.500 0.090 0.000 2.486 135 R HA 0.724 5.064 4.340 -0.000 0.000 0.286 135 R C -0.914 175.397 176.300 0.017 0.000 0.999 135 R CA -0.783 55.350 56.100 0.057 0.000 0.993 135 R CB 0.679 31.001 30.300 0.037 0.000 1.084 135 R HN 0.338 nan 8.270 nan 0.000 0.487 136 I N 1.602 122.169 120.570 -0.006 0.000 2.586 136 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 136 I C 0.073 176.168 176.117 -0.037 0.000 1.147 136 I CA -0.568 60.684 61.300 -0.081 0.000 1.047 136 I CB 1.542 39.455 38.000 -0.145 0.000 1.244 136 I HN 0.899 nan 8.210 nan 0.000 0.429 137 A N 5.194 127.998 122.820 -0.027 0.000 2.822 137 A HA -0.230 4.090 4.320 -0.000 0.000 0.287 137 A C 0.794 178.434 177.584 0.093 0.000 1.479 137 A CA 1.428 53.488 52.037 0.038 0.000 0.779 137 A CB -1.932 17.105 19.000 0.062 0.000 1.022 137 A HN 1.178 nan 8.150 nan 0.000 0.532 138 D N -2.509 117.925 120.400 0.057 0.000 2.772 138 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 138 D C 0.023 176.380 176.300 0.095 0.000 1.143 138 D CA 1.946 55.985 54.000 0.065 0.000 0.700 138 D CB -0.434 40.401 40.800 0.060 0.000 1.076 138 D HN 0.854 nan 8.370 nan 0.000 0.430 139 R N 0.042 120.599 120.500 0.096 0.000 2.725 139 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 139 R C -0.292 176.052 176.300 0.073 0.000 0.987 139 R CA -1.003 55.165 56.100 0.113 0.000 0.901 139 R CB 1.206 31.608 30.300 0.170 0.000 1.207 139 R HN 0.185 nan 8.270 nan 0.000 0.463 140 L N 1.689 122.953 121.223 0.068 0.000 2.410 140 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 140 L C -0.548 176.354 176.870 0.052 0.000 1.152 140 L CA 0.022 54.895 54.840 0.055 0.000 0.855 140 L CB 0.636 42.721 42.059 0.042 0.000 1.129 140 L HN 0.570 nan 8.230 nan 0.000 0.463 141 C N 3.199 122.540 119.300 0.068 0.000 2.626 141 C HA 0.373 4.833 4.460 -0.000 0.000 0.310 141 C C -0.054 174.959 174.990 0.040 0.000 1.191 141 C CA -0.866 58.196 59.018 0.073 0.000 1.517 141 C CB 1.728 29.568 27.740 0.168 0.000 2.102 141 C HN 0.649 nan 8.230 nan 0.000 0.479 142 E N 1.132 121.324 120.200 -0.014 0.000 2.259 142 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 142 E C -1.011 175.508 176.600 -0.136 0.000 1.027 142 E CA -0.029 56.329 56.400 -0.070 0.000 0.838 142 E CB 0.831 30.476 29.700 -0.093 0.000 1.066 142 E HN 0.454 nan 8.360 nan 0.000 0.401 143 V N 6.351 126.138 119.914 -0.210 0.000 2.357 143 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 143 V C -0.036 175.851 176.094 -0.345 0.000 1.018 143 V CA -0.558 61.483 62.300 -0.432 0.000 0.841 143 V CB 0.696 32.197 31.823 -0.537 0.000 0.991 143 V HN 0.589 nan 8.190 nan 0.000 0.437 144 I N 4.577 124.931 120.570 -0.360 0.000 2.647 144 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 144 I C -0.107 175.895 176.117 -0.191 0.000 1.078 144 I CA -0.771 60.387 61.300 -0.236 0.000 1.048 144 I CB 2.512 40.375 38.000 -0.228 0.000 1.239 144 I HN 0.443 nan 8.210 nan 0.000 0.421 145 R N 3.652 124.106 120.500 -0.076 0.000 2.474 145 R HA 0.703 5.043 4.340 -0.000 0.000 0.295 145 R C -1.253 175.146 176.300 0.165 0.000 0.980 145 R CA -0.833 55.282 56.100 0.024 0.000 0.934 145 R CB 2.233 32.552 30.300 0.032 0.000 1.101 145 R HN 0.313 nan 8.270 nan 0.000 0.469 146 V N 3.977 124.054 119.914 0.271 0.000 2.326 146 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 146 V C -0.509 175.894 176.094 0.516 0.000 1.015 146 V CA -0.655 61.923 62.300 0.463 0.000 0.823 146 V CB 1.501 33.584 31.823 0.434 0.000 1.009 146 V HN 0.448 nan 8.190 nan 0.000 0.436 147 V N 3.361 123.546 119.914 0.451 0.000 2.638 147 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 147 V C 0.434 176.588 176.094 0.099 0.000 1.052 147 V CA -0.908 61.578 62.300 0.309 0.000 0.885 147 V CB 1.998 33.916 31.823 0.158 0.000 0.999 147 V HN 0.888 nan 8.190 nan 0.000 0.424 148 A N 4.064 126.768 122.820 -0.194 0.000 2.450 148 A HA 0.358 4.678 4.320 -0.000 0.000 0.255 148 A C 1.335 178.783 177.584 -0.227 0.000 1.096 148 A CA -0.087 51.561 52.037 -0.650 0.000 0.778 148 A CB 0.016 18.660 19.000 -0.593 0.000 1.031 148 A HN 0.937 nan 8.150 nan 0.000 0.494 149 R N 1.279 121.670 120.500 -0.181 0.000 2.103 149 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 149 R C 0.877 177.159 176.300 -0.029 0.000 1.142 149 R CA 1.867 57.926 56.100 -0.068 0.000 0.960 149 R CB -0.268 30.011 30.300 -0.036 0.000 0.858 149 R HN 0.945 nan 8.270 nan 0.000 0.439 150 D N -0.247 120.141 120.400 -0.019 0.000 2.358 150 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 150 D C 0.935 177.258 176.300 0.038 0.000 1.094 150 D CA 0.730 54.749 54.000 0.032 0.000 0.907 150 D CB -0.323 40.524 40.800 0.080 0.000 0.893 150 D HN 0.321 nan 8.370 nan 0.000 0.528 151 G N -0.360 108.445 108.800 0.008 0.000 2.296 151 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.282 151 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.282 151 G C 0.906 175.820 174.900 0.024 0.000 1.014 151 G CA 0.925 46.035 45.100 0.016 0.000 0.812 151 G HN 0.490 nan 8.290 nan 0.000 0.508 152 T N -1.740 112.833 114.554 0.031 0.000 3.040 152 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 152 T C 1.382 176.054 174.700 -0.046 0.000 1.058 152 T CA 0.928 63.052 62.100 0.040 0.000 0.988 152 T CB 0.103 69.053 68.868 0.136 0.000 0.993 152 T HN 0.521 nan 8.240 nan 0.000 0.519 153 R N -0.803 119.665 120.500 -0.054 0.000 2.960 153 R HA 0.590 4.930 4.340 -0.000 0.000 0.249 153 R C -0.890 175.343 176.300 -0.112 0.000 1.192 153 R CA -0.732 55.253 56.100 -0.192 0.000 1.035 153 R CB 0.643 30.887 30.300 -0.094 0.000 1.234 153 R HN 0.233 nan 8.270 nan 0.000 0.493 154 Y N -0.254 119.876 120.300 -0.282 0.000 2.330 154 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 154 Y C 1.013 176.953 175.900 0.066 0.000 1.278 154 Y CA -0.132 57.864 58.100 -0.174 0.000 1.453 154 Y CB 1.029 39.306 38.460 -0.306 0.000 1.342 154 Y HN 0.579 nan 8.280 nan 0.000 0.590 155 S N -0.358 115.503 115.700 0.268 0.000 2.709 155 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 155 S C -1.687 173.026 174.600 0.187 0.000 1.127 155 S CA -0.828 57.570 58.200 0.330 0.000 0.905 155 S CB 1.603 64.953 63.200 0.250 0.000 1.151 155 S HN 0.509 nan 8.310 nan 0.000 0.510 156 Y N -0.628 119.842 120.300 0.284 0.000 2.570 156 Y HA 0.688 5.237 4.550 -0.000 0.000 0.345 156 Y C -0.320 175.645 175.900 0.108 0.000 1.014 156 Y CA -1.105 57.114 58.100 0.198 0.000 1.063 156 Y CB 1.920 40.484 38.460 0.173 0.000 1.272 156 Y HN 0.585 nan 8.280 nan 0.000 0.477 157 I N 3.076 123.801 120.570 0.259 0.000 2.478 157 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 157 I C -1.358 174.735 176.117 -0.040 0.000 1.042 157 I CA -0.911 60.373 61.300 -0.026 0.000 1.067 157 I CB 1.818 39.744 38.000 -0.123 0.000 1.233 157 I HN 0.287 nan 8.210 nan 0.000 0.431 158 V N 6.708 126.490 119.914 -0.220 0.000 2.540 158 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 158 V C -1.403 174.573 176.094 -0.196 0.000 1.035 158 V CA -0.274 61.985 62.300 -0.068 0.000 0.873 158 V CB 2.356 34.120 31.823 -0.098 0.000 0.992 158 V HN 0.672 nan 8.190 nan 0.000 0.428 159 W N 8.173 129.445 121.300 -0.046 0.000 2.361 159 W HA 0.561 5.221 4.660 -0.000 0.000 0.314 159 W C -0.187 176.273 176.519 -0.099 0.000 1.041 159 W CA -0.659 56.651 57.345 -0.058 0.000 1.241 159 W CB 1.798 31.238 29.460 -0.035 0.000 1.279 159 W HN 0.688 nan 8.180 nan 0.000 0.436 160 M N 1.264 120.892 119.600 0.046 0.000 2.465 160 M HA 0.410 4.890 4.480 -0.000 0.000 0.316 160 M C -0.576 175.693 176.300 -0.051 0.000 1.121 160 M CA -0.702 54.569 55.300 -0.049 0.000 0.934 160 M CB 2.109 34.635 32.600 -0.123 0.000 1.692 160 M HN 0.149 nan 8.290 nan 0.000 0.444 161 D N 2.811 123.153 120.400 -0.098 0.000 2.434 161 D HA 0.049 4.689 4.640 -0.000 0.000 0.252 161 D C 1.232 177.514 176.300 -0.030 0.000 1.185 161 D CA 0.748 54.708 54.000 -0.067 0.000 0.886 161 D CB 1.357 42.092 40.800 -0.107 0.000 1.148 161 D HN 0.808 nan 8.370 nan 0.000 0.483 162 T N 1.365 115.918 114.554 -0.003 0.000 2.665 162 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 162 T C 1.519 176.219 174.700 -0.001 0.000 1.035 162 T CA 1.581 63.678 62.100 -0.006 0.000 1.151 162 T CB -0.345 68.527 68.868 0.007 0.000 0.862 162 T HN 0.637 nan 8.240 nan 0.000 0.438 163 E N 1.390 121.606 120.200 0.027 0.000 2.001 163 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 163 E C 2.545 179.161 176.600 0.026 0.000 0.994 163 E CA 1.545 57.965 56.400 0.033 0.000 0.815 163 E CB -0.207 29.530 29.700 0.061 0.000 0.770 163 E HN 0.704 nan 8.360 nan 0.000 0.453 164 S N -0.294 115.435 115.700 0.049 0.000 2.436 164 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 164 S C 0.894 175.468 174.600 -0.043 0.000 1.014 164 S CA 0.919 59.135 58.200 0.026 0.000 0.950 164 S CB -0.070 63.184 63.200 0.091 0.000 0.784 164 S HN 0.370 nan 8.310 nan 0.000 0.504 165 K N -0.022 120.338 120.400 -0.067 0.000 3.391 165 K HA -0.110 4.209 4.320 -0.000 0.000 0.307 165 K C -0.522 175.980 176.600 -0.164 0.000 1.304 165 K CA 0.650 56.870 56.287 -0.111 0.000 0.904 165 K CB -2.167 30.271 32.500 -0.104 0.000 1.293 165 K HN 0.466 nan 8.250 nan 0.000 0.470 166 L N 1.773 122.878 121.223 -0.197 0.000 2.439 166 L HA 0.293 4.633 4.340 -0.000 0.000 0.261 166 L C -1.649 175.072 176.870 -0.249 0.000 1.153 166 L CA -2.007 52.663 54.840 -0.285 0.000 0.808 166 L CB 0.168 41.994 42.059 -0.387 0.000 1.126 166 L HN -0.141 nan 8.230 nan 0.000 0.460 167 P HA 0.069 nan 4.420 nan 0.000 0.276 167 P C -0.254 177.026 177.300 -0.034 0.000 1.235 167 P CA -0.165 62.845 63.100 -0.150 0.000 0.772 167 P CB 1.242 32.778 31.700 -0.273 0.000 0.871 168 M N 1.814 121.418 119.600 0.007 0.000 2.538 168 M HA 0.185 4.665 4.480 -0.000 0.000 0.259 168 M C 0.888 177.207 176.300 0.032 0.000 1.217 168 M CA 0.647 55.916 55.300 -0.052 0.000 1.131 168 M CB 0.269 32.786 32.600 -0.137 0.000 1.382 168 M HN 0.427 nan 8.290 nan 0.000 0.520 169 R N 0.378 120.995 120.500 0.194 0.000 2.536 169 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 169 R C -2.159 174.413 176.300 0.453 0.000 1.113 169 R CA -0.199 56.017 56.100 0.193 0.000 0.948 169 R CB 2.260 32.368 30.300 -0.321 0.000 1.237 169 R HN -0.085 nan 8.270 nan 0.000 0.441 170 V N 3.491 123.666 119.914 0.435 0.000 2.525 170 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 170 V C -1.207 175.123 176.094 0.394 0.000 1.034 170 V CA -0.807 61.730 62.300 0.394 0.000 0.863 170 V CB 2.015 33.936 31.823 0.164 0.000 0.999 170 V HN 0.726 nan 8.190 nan 0.000 0.423 171 D N 3.539 124.218 120.400 0.465 0.000 2.391 171 D HA 0.571 5.211 4.640 -0.000 0.000 0.245 171 D C -0.728 175.720 176.300 0.246 0.000 1.069 171 D CA -0.248 53.953 54.000 0.334 0.000 0.831 171 D CB 2.233 43.265 40.800 0.386 0.000 1.204 171 D HN 0.391 nan 8.370 nan 0.000 0.503 172 L N 3.627 124.895 121.223 0.076 0.000 2.272 172 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 172 L C -1.476 175.309 176.870 -0.141 0.000 1.032 172 L CA -0.246 54.469 54.840 -0.209 0.000 0.810 172 L CB 0.476 42.397 42.059 -0.231 0.000 1.205 172 L HN 0.312 nan 8.230 nan 0.000 0.422 173 L N 3.433 124.579 121.223 -0.129 0.000 2.330 173 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 173 L C -0.489 176.312 176.870 -0.116 0.000 1.013 173 L CA -1.142 53.652 54.840 -0.077 0.000 0.816 173 L CB 1.743 43.815 42.059 0.021 0.000 1.287 173 L HN 0.626 nan 8.230 nan 0.000 0.435 174 D N -0.213 120.122 120.400 -0.108 0.000 2.466 174 D HA 0.206 4.846 4.640 -0.000 0.000 0.262 174 D C 0.707 177.055 176.300 0.080 0.000 1.177 174 D CA -0.685 53.294 54.000 -0.035 0.000 1.035 174 D CB 0.688 41.447 40.800 -0.068 0.000 1.105 174 D HN 0.336 nan 8.370 nan 0.000 0.551 175 R N -0.747 119.831 120.500 0.131 0.000 2.249 175 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 175 R C 0.130 176.460 176.300 0.050 0.000 1.121 175 R CA 1.261 57.411 56.100 0.083 0.000 0.997 175 R CB -0.288 30.050 30.300 0.064 0.000 0.867 175 R HN 0.491 nan 8.270 nan 0.000 0.465 176 D N -1.114 119.310 120.400 0.039 0.000 2.328 176 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 176 D C 1.002 177.317 176.300 0.026 0.000 1.072 176 D CA 0.673 54.689 54.000 0.026 0.000 0.850 176 D CB 0.864 41.674 40.800 0.018 0.000 0.922 176 D HN 0.325 nan 8.370 nan 0.000 0.516 177 G N 0.279 109.098 108.800 0.032 0.000 2.205 177 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 177 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 177 G C 0.223 175.141 174.900 0.029 0.000 0.980 177 G CA -0.201 44.921 45.100 0.036 0.000 0.632 177 G HN 0.219 nan 8.290 nan 0.000 0.533 178 E N 1.385 121.592 120.200 0.012 0.000 2.373 178 E HA 0.387 4.736 4.350 -0.000 0.000 0.267 178 E C 0.496 177.088 176.600 -0.013 0.000 1.032 178 E CA 0.168 56.570 56.400 0.003 0.000 0.889 178 E CB 0.592 30.288 29.700 -0.007 0.000 0.984 178 E HN 0.206 nan 8.360 nan 0.000 0.425 179 T N 3.303 117.857 114.554 0.000 0.000 2.851 179 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 179 T C 1.425 176.103 174.700 -0.036 0.000 0.977 179 T CA -0.152 61.947 62.100 -0.003 0.000 1.126 179 T CB 0.380 69.266 68.868 0.029 0.000 0.916 179 T HN 0.287 nan 8.240 nan 0.000 0.529 180 L N 1.801 122.981 121.223 -0.072 0.000 2.470 180 L HA 0.376 4.716 4.340 -0.000 0.000 0.219 180 L C 0.798 177.649 176.870 -0.032 0.000 1.071 180 L CA 0.516 55.299 54.840 -0.095 0.000 0.850 180 L CB 0.333 42.259 42.059 -0.222 0.000 1.040 180 L HN 0.603 nan 8.230 nan 0.000 0.475 181 E N -0.372 119.830 120.200 0.002 0.000 2.363 181 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 181 E C -1.333 175.329 176.600 0.103 0.000 0.953 181 E CA -0.421 56.016 56.400 0.061 0.000 0.778 181 E CB 2.682 32.433 29.700 0.086 0.000 1.220 181 E HN -0.084 nan 8.360 nan 0.000 0.431 182 Q N 2.768 122.639 119.800 0.119 0.000 2.305 182 Q HA 0.451 4.791 4.340 -0.000 0.000 0.271 182 Q C -1.901 174.212 176.000 0.188 0.000 1.046 182 Q CA -0.750 55.135 55.803 0.136 0.000 0.798 182 Q CB 1.625 30.397 28.738 0.057 0.000 1.286 182 Q HN 0.559 nan 8.270 nan 0.000 0.435 183 F N 4.105 124.087 119.950 0.054 0.000 2.426 183 F HA 0.620 5.147 4.527 -0.000 0.000 0.348 183 F C -1.194 174.608 175.800 0.003 0.000 1.124 183 F CA -0.510 57.522 58.000 0.052 0.000 1.008 183 F CB 1.108 40.087 39.000 -0.035 0.000 1.139 183 F HN 0.491 nan 8.300 nan 0.000 0.452 184 R N 5.731 125.909 120.500 -0.537 0.000 2.621 184 R HA 0.624 4.964 4.340 -0.000 0.000 0.284 184 R C -2.020 173.992 176.300 -0.480 0.000 0.998 184 R CA -0.753 55.082 56.100 -0.443 0.000 0.895 184 R CB 2.122 32.273 30.300 -0.249 0.000 1.195 184 R HN 0.602 nan 8.270 nan 0.000 0.450 185 V N 6.222 125.912 119.914 -0.373 0.000 2.498 185 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 185 V C 0.942 176.984 176.094 -0.087 0.000 1.048 185 V CA -0.276 61.909 62.300 -0.191 0.000 0.967 185 V CB 1.474 33.190 31.823 -0.179 0.000 0.988 185 V HN 0.743 nan 8.190 nan 0.000 0.473 186 I N 3.013 123.581 120.570 -0.004 0.000 3.445 186 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 186 I C 0.902 177.067 176.117 0.081 0.000 1.198 186 I CA 0.708 62.015 61.300 0.011 0.000 1.417 186 I CB -0.055 37.942 38.000 -0.005 0.000 1.205 186 I HN 0.661 nan 8.210 nan 0.000 0.448 187 A N 1.316 124.221 122.820 0.142 0.000 2.488 187 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 187 A C -1.182 176.600 177.584 0.329 0.000 1.044 187 A CA -0.355 51.802 52.037 0.200 0.000 0.693 187 A CB 1.441 20.508 19.000 0.111 0.000 1.272 187 A HN 0.139 nan 8.150 nan 0.000 0.402 188 F N 0.564 120.553 119.950 0.065 0.000 2.664 188 F HA 0.833 5.359 4.527 -0.000 0.000 0.317 188 F C -0.962 174.888 175.800 0.084 0.000 1.108 188 F CA -1.263 56.795 58.000 0.096 0.000 0.957 188 F CB 1.510 40.569 39.000 0.098 0.000 1.365 188 F HN 0.667 nan 8.300 nan 0.000 0.475 189 N N 0.879 119.582 118.700 0.005 0.000 2.371 189 N HA 0.527 5.267 4.740 -0.000 0.000 0.280 189 N C -2.522 173.032 175.510 0.074 0.000 1.084 189 N CA -0.649 52.324 53.050 -0.129 0.000 0.892 189 N CB 2.828 41.296 38.487 -0.033 0.000 1.653 189 N HN 0.838 nan 8.380 nan 0.000 0.480 190 V N 2.901 122.821 119.914 0.010 0.000 2.407 190 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 190 V C -1.298 174.839 176.094 0.072 0.000 1.018 190 V CA -0.543 61.835 62.300 0.129 0.000 0.842 190 V CB 0.942 32.839 31.823 0.122 0.000 0.996 190 V HN 0.695 nan 8.190 nan 0.000 0.426 191 N N 5.025 123.781 118.700 0.095 0.000 2.422 191 N HA 0.390 5.130 4.740 -0.000 0.000 0.266 191 N C 0.535 176.076 175.510 0.053 0.000 1.007 191 N CA -0.587 52.494 53.050 0.051 0.000 0.941 191 N CB 1.673 40.180 38.487 0.034 0.000 1.115 191 N HN 0.605 nan 8.380 nan 0.000 0.492 192 Q N 0.651 120.471 119.800 0.033 0.000 2.181 192 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 192 Q C -0.523 175.493 176.000 0.027 0.000 0.980 192 Q CA 1.502 57.323 55.803 0.031 0.000 0.862 192 Q CB 0.013 28.762 28.738 0.018 0.000 0.905 192 Q HN 0.674 nan 8.270 nan 0.000 0.429 193 D N -2.018 118.393 120.400 0.018 0.000 2.531 193 D HA 0.378 5.018 4.640 -0.000 0.000 0.244 193 D C -0.497 175.804 176.300 0.002 0.000 1.090 193 D CA -0.686 53.320 54.000 0.009 0.000 0.989 193 D CB 1.418 42.219 40.800 0.002 0.000 1.433 193 D HN -0.132 nan 8.370 nan 0.000 0.492 194 I N 1.163 121.727 120.570 -0.010 0.000 2.754 194 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 194 I C 1.047 177.147 176.117 -0.028 0.000 1.166 194 I CA -0.087 61.197 61.300 -0.027 0.000 1.417 194 I CB 0.487 38.464 38.000 -0.038 0.000 1.382 194 I HN 0.405 nan 8.210 nan 0.000 0.588 195 S N 2.940 118.617 115.700 -0.039 0.000 2.634 195 S HA 0.101 4.571 4.470 -0.000 0.000 0.261 195 S C 1.139 175.717 174.600 -0.037 0.000 1.271 195 S CA -0.170 58.008 58.200 -0.036 0.000 0.985 195 S CB 1.421 64.596 63.200 -0.043 0.000 0.968 195 S HN 0.767 nan 8.310 nan 0.000 0.568 196 S N 0.588 116.269 115.700 -0.033 0.000 2.395 196 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 196 S C 2.017 176.595 174.600 -0.038 0.000 1.027 196 S CA 0.985 59.166 58.200 -0.032 0.000 0.965 196 S CB -1.401 61.783 63.200 -0.027 0.000 0.812 196 S HN 1.036 nan 8.310 nan 0.000 0.482 197 S N 1.861 117.536 115.700 -0.042 0.000 2.402 197 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 197 S C 1.985 176.550 174.600 -0.058 0.000 1.021 197 S CA 1.055 59.226 58.200 -0.049 0.000 0.974 197 S CB -0.622 62.548 63.200 -0.050 0.000 0.800 197 S HN 0.348 nan 8.310 nan 0.000 0.484 198 M N 1.688 121.247 119.600 -0.068 0.000 2.319 198 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 198 M C 2.354 178.613 176.300 -0.068 0.000 1.068 198 M CA 1.188 56.437 55.300 -0.085 0.000 1.118 198 M CB -1.204 31.327 32.600 -0.114 0.000 1.395 198 M HN 0.545 nan 8.290 nan 0.000 0.435 199 Q N -0.821 118.946 119.800 -0.054 0.000 2.020 199 Q HA -0.069 4.270 4.340 -0.000 0.000 0.198 199 Q C 1.653 177.632 176.000 -0.035 0.000 0.974 199 Q CA 1.611 57.389 55.803 -0.042 0.000 0.829 199 Q CB -0.525 28.193 28.738 -0.034 0.000 0.894 199 Q HN 0.401 nan 8.270 nan 0.000 0.433 200 T N 1.589 116.123 114.554 -0.034 0.000 3.118 200 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 200 T C 1.420 176.103 174.700 -0.028 0.000 1.166 200 T CA 0.749 62.831 62.100 -0.030 0.000 1.073 200 T CB -0.088 68.760 68.868 -0.033 0.000 0.884 200 T HN 0.104 nan 8.240 nan 0.000 0.550 201 L N 0.005 121.209 121.223 -0.032 0.000 2.547 201 L HA 0.558 4.898 4.340 -0.000 0.000 0.218 201 L C 2.371 179.229 176.870 -0.019 0.000 1.048 201 L CA 0.790 55.616 54.840 -0.025 0.000 0.859 201 L CB -0.670 41.367 42.059 -0.037 0.000 1.128 201 L HN 0.069 nan 8.230 nan 0.000 0.483 202 A N -0.010 122.792 122.820 -0.030 0.000 1.940 202 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 202 A C 1.208 178.784 177.584 -0.015 0.000 1.176 202 A CA 1.383 53.404 52.037 -0.027 0.000 0.631 202 A CB -0.443 18.537 19.000 -0.034 0.000 0.814 202 A HN 0.423 nan 8.150 nan 0.000 0.446 203 K N -0.159 120.233 120.400 -0.013 0.000 2.533 203 K HA 0.603 4.923 4.320 -0.000 0.000 0.207 203 K C -0.751 175.848 176.600 -0.001 0.000 1.052 203 K CA 0.102 56.386 56.287 -0.006 0.000 1.030 203 K CB 1.078 33.573 32.500 -0.009 0.000 1.522 203 K HN 0.378 nan 8.250 nan 0.000 0.543 204 A N 1.677 124.502 122.820 0.007 0.000 2.532 204 A HA 0.538 4.857 4.320 -0.000 0.000 0.290 204 A C -1.372 176.231 177.584 0.030 0.000 1.143 204 A CA -1.169 50.878 52.037 0.017 0.000 0.728 204 A CB 0.876 19.888 19.000 0.020 0.000 1.317 204 A HN 0.590 nan 8.150 nan 0.000 0.414 205 N N 0.318 119.042 118.700 0.040 0.000 2.420 205 N HA 0.545 5.285 4.740 -0.000 0.000 0.249 205 N C -0.925 174.636 175.510 0.085 0.000 1.033 205 N CA -0.130 52.950 53.050 0.050 0.000 0.944 205 N CB 0.867 39.381 38.487 0.044 0.000 1.113 205 N HN 0.368 nan 8.380 nan 0.000 0.502 206 L N 1.916 123.183 121.223 0.074 0.000 2.235 206 L HA 0.687 5.027 4.340 -0.000 0.000 0.260 206 L C -1.573 175.324 176.870 0.044 0.000 1.025 206 L CA -2.055 52.836 54.840 0.084 0.000 0.836 206 L CB 0.289 42.387 42.059 0.065 0.000 1.395 206 L HN 0.393 nan 8.230 nan 0.000 0.443 207 P HA 0.149 nan 4.420 nan 0.000 0.293 207 P C -2.469 174.844 177.300 0.022 0.000 1.285 207 P CA -0.440 62.662 63.100 0.005 0.000 0.775 207 P CB -0.586 31.088 31.700 -0.043 0.000 1.351 222 W N 1.839 123.201 121.300 0.105 0.000 3.066 222 W HA 0.725 5.385 4.660 -0.000 0.000 0.330 222 W C -1.714 174.804 176.519 -0.001 0.000 1.253 222 W CA -0.650 56.724 57.345 0.048 0.000 1.187 222 W CB 0.812 30.308 29.460 0.060 0.000 1.434 222 W HN 0.713 nan 8.180 nan 0.000 0.572 223 T N 1.899 116.537 114.554 0.141 0.000 2.982 223 T HA 0.508 4.858 4.350 -0.000 0.000 0.321 223 T C -3.045 171.755 174.700 0.166 0.000 1.229 223 T CA -1.214 60.899 62.100 0.022 0.000 1.044 223 T CB 2.092 70.924 68.868 -0.060 0.000 1.184 223 T HN 0.146 nan 8.240 nan 0.000 0.477 224 P HA 0.339 nan 4.420 nan 0.000 0.286 224 P C 0.516 177.871 177.300 0.092 0.000 1.321 224 P CA -0.200 62.994 63.100 0.157 0.000 0.790 224 P CB 0.850 32.648 31.700 0.164 0.000 0.897 225 T N 1.138 115.746 114.554 0.091 0.000 2.857 225 T HA -0.065 4.284 4.350 -0.000 0.000 0.266 225 T C -0.015 174.785 174.700 0.166 0.000 1.048 225 T CA 1.142 63.302 62.100 0.100 0.000 1.139 225 T CB -0.184 68.737 68.868 0.087 0.000 0.874 225 T HN 0.411 nan 8.240 nan 0.000 0.455 226 W N 1.268 122.551 121.300 -0.029 0.000 2.656 226 W HA 0.625 5.285 4.660 -0.000 0.000 0.327 226 W C -1.929 174.558 176.519 -0.053 0.000 1.041 226 W CA -0.968 56.355 57.345 -0.037 0.000 1.229 226 W CB 0.880 30.308 29.460 -0.052 0.000 1.397 226 W HN -0.068 nan 8.180 nan 0.000 0.479 227 L N 7.239 127.930 121.223 -0.887 0.000 2.422 227 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 227 L C -2.100 173.993 176.870 -1.296 0.000 0.984 227 L CA -2.322 51.989 54.840 -0.881 0.000 0.819 227 L CB 2.270 44.125 42.059 -0.341 0.000 1.330 227 L HN 0.237 nan 8.230 nan 0.000 0.410 228 P HA -0.038 nan 4.420 nan 0.000 0.265 228 P C 0.379 177.530 177.300 -0.248 0.000 1.187 228 P CA 0.238 63.004 63.100 -0.558 0.000 0.766 228 P CB 0.596 32.258 31.700 -0.064 0.000 0.820 229 Q N 2.791 122.480 119.800 -0.185 0.000 2.167 229 Q HA -0.282 4.058 4.340 -0.000 0.000 0.218 229 Q C 1.475 177.293 176.000 -0.302 0.000 1.033 229 Q CA 2.614 58.324 55.803 -0.154 0.000 0.918 229 Q CB -0.821 27.890 28.738 -0.045 0.000 1.019 229 Q HN 0.721 nan 8.270 nan 0.000 0.417 230 G N -2.120 106.347 108.800 -0.555 0.000 3.575 230 G HA2 0.256 4.215 3.960 -0.000 0.000 0.273 230 G HA3 0.256 4.215 3.960 -0.000 0.000 0.273 230 G C -0.566 173.925 174.900 -0.683 0.000 1.053 230 G CA -0.563 43.843 45.100 -1.157 0.000 0.803 230 G HN 0.096 nan 8.290 nan 0.000 0.528 231 F N 2.071 121.846 119.950 -0.292 0.000 2.389 231 F HA 0.514 5.041 4.527 -0.000 0.000 0.337 231 F C 0.964 176.731 175.800 -0.056 0.000 1.112 231 F CA -0.101 57.836 58.000 -0.104 0.000 1.192 231 F CB 1.799 40.797 39.000 -0.003 0.000 1.185 231 F HN 0.089 nan 8.300 nan 0.000 0.552 232 S N 1.053 116.866 115.700 0.189 0.000 2.541 232 S HA 0.420 4.889 4.470 -0.000 0.000 0.271 232 S C -0.840 173.783 174.600 0.038 0.000 1.133 232 S CA -1.130 57.136 58.200 0.111 0.000 0.876 232 S CB 1.761 64.966 63.200 0.008 0.000 1.105 232 S HN 0.689 nan 8.310 nan 0.000 0.470 253 L N 2.647 123.757 121.223 -0.188 0.000 2.399 253 L HA 0.625 4.964 4.340 -0.000 0.000 0.265 253 L C -1.354 175.231 176.870 -0.476 0.000 1.089 253 L CA -0.194 54.551 54.840 -0.160 0.000 0.802 253 L CB 0.830 42.837 42.059 -0.085 0.000 1.180 253 L HN 0.506 nan 8.230 nan 0.000 0.454 254 Y N 1.493 121.611 120.300 -0.303 0.000 2.544 254 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 254 Y C -0.242 175.580 175.900 -0.130 0.000 1.062 254 Y CA -0.626 57.258 58.100 -0.360 0.000 1.023 254 Y CB 2.241 40.159 38.460 -0.903 0.000 1.308 254 Y HN 0.621 nan 8.280 nan 0.000 0.457 255 S N 0.562 116.421 115.700 0.264 0.000 2.550 255 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 255 S C -1.232 173.278 174.600 -0.149 0.000 1.145 255 S CA -0.688 57.629 58.200 0.196 0.000 0.852 255 S CB 1.119 64.361 63.200 0.070 0.000 1.119 255 S HN 0.801 nan 8.310 nan 0.000 0.465 256 D N 1.010 121.077 120.400 -0.555 0.000 2.501 256 D HA 0.307 4.947 4.640 -0.000 0.000 0.224 256 D C 1.189 177.414 176.300 -0.124 0.000 1.202 256 D CA 0.552 54.212 54.000 -0.566 0.000 0.829 256 D CB -0.031 40.139 40.800 -1.049 0.000 1.023 256 D HN 1.174 nan 8.370 nan 0.000 0.499 257 G N 0.257 108.983 108.800 -0.122 0.000 2.217 257 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 257 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 257 G C 0.478 175.251 174.900 -0.211 0.000 0.990 257 G CA 0.533 45.560 45.100 -0.122 0.000 0.627 257 G HN 0.445 nan 8.290 nan 0.000 0.522 258 L N -1.623 119.460 121.223 -0.234 0.000 2.678 258 L HA 0.735 5.075 4.340 -0.000 0.000 0.211 258 L C -0.013 176.644 176.870 -0.355 0.000 1.043 258 L CA 0.414 55.005 54.840 -0.416 0.000 0.881 258 L CB 0.396 42.062 42.059 -0.655 0.000 1.361 258 L HN 0.060 nan 8.230 nan 0.000 0.484 259 F N 0.013 120.080 119.950 0.195 0.000 2.538 259 F HA 0.707 5.234 4.527 -0.000 0.000 0.325 259 F C 0.434 176.514 175.800 0.467 0.000 1.066 259 F CA -0.421 57.796 58.000 0.362 0.000 0.946 259 F CB 1.829 41.133 39.000 0.506 0.000 1.199 259 F HN 0.032 nan 8.300 nan 0.000 0.473 260 S N 1.339 117.435 115.700 0.660 0.000 2.697 260 S HA 0.956 5.425 4.470 -0.000 0.000 0.289 260 S C -1.227 173.671 174.600 0.496 0.000 1.149 260 S CA -0.745 57.761 58.200 0.511 0.000 0.850 260 S CB 2.671 66.038 63.200 0.279 0.000 1.151 260 S HN 0.817 nan 8.310 nan 0.000 0.491 261 F N -1.896 118.201 119.950 0.246 0.000 2.799 261 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 261 F C -1.240 174.682 175.800 0.203 0.000 1.155 261 F CA -0.736 57.345 58.000 0.135 0.000 0.916 261 F CB 0.704 39.690 39.000 -0.023 0.000 1.294 261 F HN 0.873 nan 8.300 nan 0.000 0.447 262 S N 0.588 116.529 115.700 0.401 0.000 2.542 262 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 262 S C -1.488 173.350 174.600 0.397 0.000 1.089 262 S CA -0.798 57.607 58.200 0.342 0.000 0.961 262 S CB 1.842 65.169 63.200 0.212 0.000 1.062 262 S HN 0.863 nan 8.310 nan 0.000 0.483 263 V N 2.384 122.556 119.914 0.430 0.000 2.680 263 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 263 V C -0.540 175.673 176.094 0.198 0.000 1.052 263 V CA -0.673 61.801 62.300 0.290 0.000 0.908 263 V CB 1.735 33.776 31.823 0.364 0.000 1.001 263 V HN 1.005 nan 8.190 nan 0.000 0.431 264 N N 2.482 121.154 118.700 -0.046 0.000 2.324 264 N HA 0.615 5.355 4.740 -0.000 0.000 0.285 264 N C -2.002 173.298 175.510 -0.350 0.000 1.076 264 N CA -0.161 52.831 53.050 -0.098 0.000 0.864 264 N CB 2.587 41.085 38.487 0.019 0.000 1.632 264 N HN 0.389 nan 8.380 nan 0.000 0.478 265 V N 3.102 122.720 119.914 -0.494 0.000 2.577 265 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 265 V C -0.515 175.477 176.094 -0.172 0.000 1.042 265 V CA -0.887 61.124 62.300 -0.482 0.000 0.872 265 V CB 1.758 32.992 31.823 -0.982 0.000 0.998 265 V HN 0.652 nan 8.190 nan 0.000 0.423 266 N N 1.775 120.426 118.700 -0.081 0.000 2.629 266 N HA 0.551 5.290 4.740 -0.000 0.000 0.279 266 N C -0.651 174.840 175.510 -0.031 0.000 1.344 266 N CA -1.016 52.023 53.050 -0.018 0.000 0.789 266 N CB 1.833 40.315 38.487 -0.008 0.000 1.508 266 N HN 0.530 nan 8.380 nan 0.000 0.516 267 R N 0.707 121.195 120.500 -0.020 0.000 2.442 267 R HA 0.431 4.770 4.340 -0.000 0.000 0.291 267 R C -0.020 176.253 176.300 -0.044 0.000 1.069 267 R CA -0.145 55.928 56.100 -0.044 0.000 1.022 267 R CB -0.193 30.090 30.300 -0.027 0.000 0.976 267 R HN 0.681 nan 8.270 nan 0.000 0.443 268 A N 3.136 125.920 122.820 -0.061 0.000 2.492 268 A HA 0.354 4.674 4.320 -0.000 0.000 0.236 268 A C 0.190 177.754 177.584 -0.034 0.000 1.078 268 A CA 0.649 52.658 52.037 -0.048 0.000 0.773 268 A CB -0.037 18.930 19.000 -0.056 0.000 1.023 268 A HN 0.903 nan 8.150 nan 0.000 0.504 269 T N -2.658 111.880 114.554 -0.026 0.000 2.681 269 T HA 0.675 5.025 4.350 -0.000 0.000 0.296 269 T C -2.203 172.487 174.700 -0.017 0.000 1.157 269 T CA -0.428 61.660 62.100 -0.019 0.000 1.025 269 T CB 1.285 70.145 68.868 -0.014 0.000 1.441 269 T HN 0.369 nan 8.240 nan 0.000 0.504 270 P HA -0.078 nan 4.420 nan 0.000 0.220 270 P C 1.502 178.795 177.300 -0.010 0.000 1.148 270 P CA 1.483 64.576 63.100 -0.011 0.000 0.803 270 P CB -0.091 31.604 31.700 -0.009 0.000 0.782 271 S N -1.654 114.041 115.700 -0.009 0.000 2.501 271 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 271 S C 1.125 175.720 174.600 -0.010 0.000 0.997 271 S CA -0.245 57.950 58.200 -0.008 0.000 0.919 271 S CB -0.963 62.234 63.200 -0.005 0.000 0.778 271 S HN -0.032 nan 8.310 nan 0.000 0.523 272 S N 3.104 118.796 115.700 -0.013 0.000 2.596 272 S HA 0.345 4.815 4.470 -0.000 0.000 0.298 272 S C 0.384 174.974 174.600 -0.015 0.000 1.255 272 S CA 0.259 58.449 58.200 -0.016 0.000 1.083 272 S CB 0.101 63.288 63.200 -0.022 0.000 0.837 272 S HN 0.785 nan 8.310 nan 0.000 0.499 273 T N 0.093 114.638 114.554 -0.014 0.000 2.883 273 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 273 T C -1.483 173.208 174.700 -0.015 0.000 1.117 273 T CA -1.167 60.925 62.100 -0.014 0.000 1.006 273 T CB 1.351 70.213 68.868 -0.010 0.000 1.191 273 T HN 0.284 nan 8.240 nan 0.000 0.508 274 D N 1.484 121.875 120.400 -0.015 0.000 2.225 274 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 274 D C -0.281 176.009 176.300 -0.016 0.000 1.096 274 D CA 0.059 54.048 54.000 -0.018 0.000 0.863 274 D CB 1.607 42.396 40.800 -0.018 0.000 1.156 274 D HN 0.658 nan 8.370 nan 0.000 0.450 275 Q N 1.739 121.528 119.800 -0.018 0.000 2.545 275 Q HA 0.418 4.758 4.340 -0.000 0.000 0.273 275 Q C -1.993 173.997 176.000 -0.018 0.000 0.975 275 Q CA -0.760 55.034 55.803 -0.015 0.000 0.876 275 Q CB 1.901 30.634 28.738 -0.010 0.000 1.472 275 Q HN 0.292 nan 8.270 nan 0.000 0.389 276 M N 4.538 124.129 119.600 -0.015 0.000 2.007 276 M HA 0.444 4.924 4.480 -0.000 0.000 0.285 276 M C -2.431 173.866 176.300 -0.006 0.000 0.893 276 M CA -0.465 54.825 55.300 -0.016 0.000 0.925 276 M CB 1.355 33.942 32.600 -0.023 0.000 1.568 276 M HN 0.595 nan 8.290 nan 0.000 0.414 277 L N 3.861 125.084 121.223 0.000 0.000 2.334 277 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 277 L C -1.117 175.764 176.870 0.019 0.000 1.013 277 L CA -0.167 54.679 54.840 0.010 0.000 0.816 277 L CB 1.701 43.768 42.059 0.013 0.000 1.278 277 L HN 0.794 nan 8.230 nan 0.000 0.431 278 R N 1.651 122.165 120.500 0.024 0.000 2.515 278 R HA 0.615 4.955 4.340 -0.000 0.000 0.291 278 R C -1.642 174.679 176.300 0.035 0.000 1.046 278 R CA -0.126 55.996 56.100 0.037 0.000 0.914 278 R CB 1.367 31.692 30.300 0.041 0.000 1.191 278 R HN 0.791 nan 8.270 nan 0.000 0.435 279 T N 1.533 116.113 114.554 0.044 0.000 2.991 279 T HA 0.631 4.981 4.350 -0.000 0.000 0.347 279 T C 0.660 175.389 174.700 0.048 0.000 1.122 279 T CA 0.084 62.209 62.100 0.041 0.000 1.062 279 T CB 1.390 70.284 68.868 0.042 0.000 1.043 279 T HN 0.946 nan 8.240 nan 0.000 0.491 280 G N 4.578 113.397 108.800 0.032 0.000 2.509 280 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 280 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 280 G C 0.726 175.634 174.900 0.013 0.000 1.152 280 G CA 0.110 45.224 45.100 0.024 0.000 0.951 280 G HN 1.028 nan 8.290 nan 0.000 0.559 281 R N 0.515 121.043 120.500 0.047 0.000 2.300 281 R HA 0.374 4.714 4.340 -0.000 0.000 0.199 281 R C 1.200 177.635 176.300 0.225 0.000 0.920 281 R CA 0.401 56.556 56.100 0.091 0.000 1.046 281 R CB 0.200 30.574 30.300 0.124 0.000 0.984 281 R HN 0.371 nan 8.270 nan 0.000 0.493 282 R N 1.877 122.469 120.500 0.154 0.000 2.298 282 R HA 0.198 4.538 4.340 -0.000 0.000 0.310 282 R C -1.192 175.176 176.300 0.113 0.000 1.068 282 R CA 0.259 56.445 56.100 0.143 0.000 0.957 282 R CB 1.014 31.384 30.300 0.117 0.000 1.003 282 R HN 0.001 nan 8.270 nan 0.000 0.454 283 T N 3.478 118.091 114.554 0.098 0.000 2.856 283 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 283 T C -1.047 173.672 174.700 0.031 0.000 1.008 283 T CA -0.584 61.547 62.100 0.053 0.000 0.997 283 T CB 1.632 70.511 68.868 0.018 0.000 0.992 283 T HN 0.273 nan 8.240 nan 0.000 0.454 284 V N 2.327 122.251 119.914 0.018 0.000 2.531 284 V HA 0.746 4.866 4.120 -0.000 0.000 0.301 284 V C -0.374 175.714 176.094 -0.010 0.000 1.034 284 V CA -0.647 61.660 62.300 0.011 0.000 0.865 284 V CB 1.946 33.782 31.823 0.021 0.000 0.995 284 V HN 0.893 nan 8.190 nan 0.000 0.424 285 S N 3.411 119.097 115.700 -0.024 0.000 2.614 285 S HA 0.802 5.272 4.470 -0.000 0.000 0.288 285 S C -0.471 174.108 174.600 -0.036 0.000 1.137 285 S CA -0.252 57.925 58.200 -0.038 0.000 0.992 285 S CB 1.641 64.803 63.200 -0.065 0.000 1.026 285 S HN 1.026 nan 8.310 nan 0.000 0.486 286 T N 1.094 115.630 114.554 -0.031 0.000 2.876 286 T HA 0.847 5.197 4.350 -0.000 0.000 0.289 286 T C -0.735 173.946 174.700 -0.031 0.000 1.014 286 T CA -0.723 61.359 62.100 -0.030 0.000 0.986 286 T CB 1.436 70.291 68.868 -0.021 0.000 1.021 286 T HN 0.870 nan 8.240 nan 0.000 0.458 287 S N 0.799 116.480 115.700 -0.031 0.000 2.546 287 S HA 0.655 5.125 4.470 -0.000 0.000 0.272 287 S C -1.031 173.559 174.600 -0.016 0.000 1.140 287 S CA -0.923 57.263 58.200 -0.024 0.000 0.920 287 S CB 1.511 64.695 63.200 -0.027 0.000 1.083 287 S HN 1.128 nan 8.310 nan 0.000 0.476 288 V N 2.711 122.618 119.914 -0.013 0.000 2.398 288 V HA 0.817 4.937 4.120 -0.000 0.000 0.286 288 V C -0.415 175.677 176.094 -0.002 0.000 1.026 288 V CA -0.462 61.830 62.300 -0.013 0.000 0.868 288 V CB 1.271 33.081 31.823 -0.021 0.000 0.982 288 V HN 1.028 nan 8.190 nan 0.000 0.443 289 R N 4.651 125.156 120.500 0.008 0.000 2.522 289 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 289 R C -0.926 175.363 176.300 -0.019 0.000 1.074 289 R CA -0.412 55.706 56.100 0.030 0.000 0.925 289 R CB 1.212 31.574 30.300 0.102 0.000 1.205 289 R HN 0.859 nan 8.270 nan 0.000 0.436 290 D N 4.337 124.714 120.400 -0.038 0.000 2.740 290 D HA -0.222 4.418 4.640 -0.000 0.000 0.231 290 D C -0.614 175.574 176.300 -0.187 0.000 1.194 290 D CA 1.314 55.252 54.000 -0.102 0.000 0.673 290 D CB -0.614 40.120 40.800 -0.109 0.000 0.995 290 D HN 0.859 nan 8.370 nan 0.000 0.411 291 N N -2.712 115.914 118.700 -0.124 0.000 2.693 291 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 291 N C -0.015 175.396 175.510 -0.165 0.000 1.119 291 N CA 1.494 54.469 53.050 -0.124 0.000 0.717 291 N CB -1.200 37.219 38.487 -0.114 0.000 1.071 291 N HN 0.661 nan 8.380 nan 0.000 0.555 292 A N 0.042 122.752 122.820 -0.183 0.000 2.393 292 A HA 0.594 4.914 4.320 -0.000 0.000 0.306 292 A C -0.305 177.243 177.584 -0.060 0.000 1.050 292 A CA -0.626 51.305 52.037 -0.177 0.000 0.724 292 A CB 1.925 20.684 19.000 -0.402 0.000 1.248 292 A HN 0.172 nan 8.150 nan 0.000 0.424 293 E N 2.454 122.625 120.200 -0.048 0.000 2.133 293 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 293 E C -1.269 175.299 176.600 -0.054 0.000 0.930 293 E CA -0.367 56.011 56.400 -0.037 0.000 0.770 293 E CB 0.761 30.438 29.700 -0.038 0.000 1.104 293 E HN 0.598 nan 8.360 nan 0.000 0.403 294 I N 3.702 124.242 120.570 -0.051 0.000 2.336 294 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 294 I C -0.262 175.802 176.117 -0.089 0.000 0.991 294 I CA -0.385 60.851 61.300 -0.106 0.000 1.227 294 I CB 1.886 39.828 38.000 -0.097 0.000 1.366 294 I HN 0.391 nan 8.210 nan 0.000 0.466 295 T N 7.345 121.839 114.554 -0.100 0.000 2.786 295 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 295 T C -0.297 174.383 174.700 -0.033 0.000 0.992 295 T CA -0.322 61.747 62.100 -0.052 0.000 0.954 295 T CB 1.104 69.956 68.868 -0.027 0.000 0.934 295 T HN 0.264 nan 8.240 nan 0.000 0.440 296 I N 3.070 123.626 120.570 -0.024 0.000 2.466 296 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 296 I C -0.896 175.231 176.117 0.017 0.000 1.026 296 I CA -0.967 60.332 61.300 -0.003 0.000 1.078 296 I CB 2.110 40.052 38.000 -0.097 0.000 1.249 296 I HN 0.273 nan 8.210 nan 0.000 0.429 297 V N 5.117 125.086 119.914 0.091 0.000 2.569 297 V HA 0.953 5.073 4.120 -0.000 0.000 0.301 297 V C 0.126 176.320 176.094 0.165 0.000 1.044 297 V CA -0.248 62.111 62.300 0.097 0.000 0.874 297 V CB 1.408 33.289 31.823 0.097 0.000 1.002 297 V HN 1.018 nan 8.190 nan 0.000 0.424 298 G N 3.669 112.550 108.800 0.134 0.000 2.325 298 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 298 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 298 G C -1.210 173.784 174.900 0.157 0.000 1.274 298 G CA -0.704 44.520 45.100 0.208 0.000 0.857 298 G HN 0.521 nan 8.290 nan 0.000 0.499 299 E N 0.636 120.967 120.200 0.218 0.000 1.979 299 E HA 0.431 4.781 4.350 -0.000 0.000 0.285 299 E C -0.518 175.939 176.600 -0.239 0.000 1.188 299 E CA 0.103 56.616 56.400 0.188 0.000 1.214 299 E CB 0.278 30.221 29.700 0.405 0.000 1.210 299 E HN 0.226 nan 8.360 nan 0.000 0.477 300 L N 1.952 122.976 121.223 -0.332 0.000 2.401 300 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 300 L C -2.483 174.100 176.870 -0.478 0.000 0.991 300 L CA -2.654 51.842 54.840 -0.573 0.000 0.818 300 L CB 2.355 44.113 42.059 -0.502 0.000 1.321 300 L HN 0.072 nan 8.230 nan 0.000 0.413 301 P HA 0.133 nan 4.420 nan 0.000 0.272 301 P C -2.115 175.103 177.300 -0.137 0.000 1.223 301 P CA -0.973 62.015 63.100 -0.187 0.000 0.784 301 P CB 0.404 32.014 31.700 -0.150 0.000 0.923 302 P HA -0.261 nan 4.420 nan 0.000 0.214 302 P C 1.615 178.860 177.300 -0.091 0.000 1.169 302 P CA 1.805 64.865 63.100 -0.067 0.000 0.908 302 P CB -0.227 31.453 31.700 -0.033 0.000 0.791 303 Q N -1.018 118.734 119.800 -0.080 0.000 2.133 303 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 303 Q C 2.120 178.052 176.000 -0.114 0.000 0.991 303 Q CA 2.039 57.786 55.803 -0.093 0.000 0.867 303 Q CB -1.808 26.883 28.738 -0.080 0.000 0.911 303 Q HN 0.329 nan 8.270 nan 0.000 0.417 304 T N 1.067 115.552 114.554 -0.114 0.000 2.737 304 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 304 T C 1.880 176.495 174.700 -0.142 0.000 1.038 304 T CA 1.384 63.432 62.100 -0.087 0.000 1.144 304 T CB -0.296 68.492 68.868 -0.134 0.000 0.866 304 T HN 0.438 nan 8.240 nan 0.000 0.434 305 A N 1.819 124.506 122.820 -0.222 0.000 1.940 305 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 305 A C 2.272 179.757 177.584 -0.165 0.000 1.176 305 A CA 1.547 53.429 52.037 -0.257 0.000 0.631 305 A CB -0.433 18.432 19.000 -0.225 0.000 0.814 305 A HN 0.433 nan 8.150 nan 0.000 0.446 306 K N -0.926 119.396 120.400 -0.130 0.000 2.026 306 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 306 K C 2.396 178.927 176.600 -0.115 0.000 1.048 306 K CA 1.472 57.694 56.287 -0.109 0.000 0.929 306 K CB -0.209 32.231 32.500 -0.101 0.000 0.713 306 K HN 0.474 nan 8.250 nan 0.000 0.439 307 R N 1.330 121.743 120.500 -0.146 0.000 2.105 307 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 307 R C 2.179 178.443 176.300 -0.059 0.000 1.135 307 R CA 1.346 57.314 56.100 -0.221 0.000 0.967 307 R CB -0.244 29.744 30.300 -0.521 0.000 0.861 307 R HN 0.160 nan 8.270 nan 0.000 0.442 308 I N 0.566 121.178 120.570 0.070 0.000 2.179 308 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 308 I C 2.625 178.741 176.117 -0.002 0.000 1.088 308 I CA 1.279 62.645 61.300 0.110 0.000 1.357 308 I CB -0.576 37.372 38.000 -0.086 0.000 1.051 308 I HN 0.294 nan 8.210 nan 0.000 0.409 309 A N 0.872 123.654 122.820 -0.064 0.000 1.917 309 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 309 A C 2.137 179.685 177.584 -0.060 0.000 1.182 309 A CA 1.927 53.919 52.037 -0.075 0.000 0.633 309 A CB -0.705 18.247 19.000 -0.080 0.000 0.819 309 A HN 0.525 nan 8.150 nan 0.000 0.448 310 E N -0.383 119.782 120.200 -0.059 0.000 2.418 310 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 310 E C 0.746 177.317 176.600 -0.048 0.000 1.026 310 E CA 0.481 56.849 56.400 -0.054 0.000 0.862 310 E CB -0.109 29.544 29.700 -0.077 0.000 0.799 310 E HN 0.580 nan 8.360 nan 0.000 0.518 311 N N 0.503 119.186 118.700 -0.028 0.000 2.203 311 N HA 0.132 4.872 4.740 -0.000 0.000 0.207 311 N C 0.020 175.525 175.510 -0.009 0.000 1.130 311 N CA 0.007 53.059 53.050 0.003 0.000 0.861 311 N CB 0.865 39.403 38.487 0.085 0.000 1.005 311 N HN 0.102 nan 8.380 nan 0.000 0.507 312 I N 1.627 122.153 120.570 -0.073 0.000 2.575 312 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 312 I C 0.277 176.208 176.117 -0.310 0.000 1.085 312 I CA 0.213 61.430 61.300 -0.138 0.000 1.403 312 I CB 0.649 38.521 38.000 -0.212 0.000 1.409 312 I HN -0.328 nan 8.210 nan 0.000 0.557 313 K N 6.042 126.283 120.400 -0.264 0.000 2.378 313 K HA 0.507 4.826 4.320 -0.000 0.000 0.252 313 K C -0.801 175.643 176.600 -0.261 0.000 0.931 313 K CA -0.596 55.535 56.287 -0.261 0.000 0.794 313 K CB 1.951 34.422 32.500 -0.049 0.000 1.181 313 K HN 0.221 nan 8.250 nan 0.000 0.425 314 F N 0.000 120.038 119.950 0.147 0.000 2.286 314 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 314 F CA 0.000 58.103 58.000 0.172 0.000 1.383 314 F CB 0.000 39.080 39.000 0.133 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574