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 1b6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNAIRTPDQ RFSNLDQYPF SPNYLDDLPG YPGLRAHYLD EGNSDAEDVF DATA SEQUENCE LCLHGEPTWS YLYRKMIPVF AESGARVIAP DFFGFGKSDK PVDEEDYTFE DATA SEQUENCE FHRNFLLALI ERLDLRNITL VVQDWGGFLG LTLPMADPSR FKRLIIMNAX DATA SEQUENCE LMTDPVTQPA FSAFVTQPAD GFTAWKYDLV TPSDLRLDQF MKRWAPTLTE DATA SEQUENCE AEASAYAAPF PDTSYQAGVR KFPKMVAQRD QAXIDISTEA ISFWQNDWNG DATA SEQUENCE QTFMAIGMKD KLLGPDVMYP MKALINGCPE PLEIADAGHF VQEFGEQVAR DATA SEQUENCE EALKHFAETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 V N 2.483 122.341 119.914 -0.093 0.000 2.673 2 V HA 0.031 4.151 4.120 -0.001 0.000 0.303 2 V C 0.586 176.610 176.094 -0.117 0.000 1.046 2 V CA 0.236 62.462 62.300 -0.123 0.000 1.126 2 V CB 0.882 32.614 31.823 -0.151 0.000 0.934 2 V HN 0.921 nan 8.190 nan 0.000 0.487 3 N N 3.280 121.909 118.700 -0.118 0.000 2.427 3 N HA 0.383 5.122 4.740 -0.001 0.000 0.269 3 N C -0.343 175.099 175.510 -0.114 0.000 1.235 3 N CA 0.043 53.031 53.050 -0.104 0.000 0.934 3 N CB 0.228 38.657 38.487 -0.096 0.000 1.121 3 N HN 0.872 nan 8.380 nan 0.000 0.480 4 A N 3.923 126.685 122.820 -0.098 0.000 2.556 4 A HA 0.659 4.978 4.320 -0.001 0.000 0.294 4 A C -0.616 176.920 177.584 -0.080 0.000 1.091 4 A CA -0.821 51.164 52.037 -0.087 0.000 0.704 4 A CB 1.087 20.040 19.000 -0.078 0.000 1.300 4 A HN 0.677 nan 8.150 nan 0.000 0.406 5 I N -1.760 118.759 120.570 -0.086 0.000 3.002 5 I HA 0.867 5.036 4.170 -0.001 0.000 0.310 5 I C -0.417 175.709 176.117 0.014 0.000 1.087 5 I CA -1.087 60.151 61.300 -0.103 0.000 1.017 5 I CB 2.158 39.974 38.000 -0.307 0.000 1.226 5 I HN 0.727 nan 8.210 nan 0.000 0.443 6 R N 1.772 122.319 120.500 0.078 0.000 2.513 6 R HA 0.453 4.792 4.340 -0.001 0.000 0.301 6 R C -1.060 175.392 176.300 0.252 0.000 0.968 6 R CA -0.383 55.805 56.100 0.147 0.000 0.872 6 R CB 1.930 32.276 30.300 0.076 0.000 1.177 6 R HN 0.852 nan 8.270 nan 0.000 0.444 7 T N 6.603 121.294 114.554 0.230 0.000 2.853 7 T HA 0.136 4.485 4.350 -0.001 0.000 0.298 7 T C -2.311 172.423 174.700 0.055 0.000 0.978 7 T CA -0.672 61.471 62.100 0.072 0.000 1.152 7 T CB 0.815 69.636 68.868 -0.079 0.000 0.914 7 T HN 0.449 nan 8.240 nan 0.000 0.539 8 P HA 0.081 nan 4.420 nan 0.000 0.265 8 P C 0.468 177.773 177.300 0.008 0.000 1.193 8 P CA -0.200 62.891 63.100 -0.014 0.000 0.765 8 P CB 0.481 32.144 31.700 -0.062 0.000 0.823 9 D N 1.595 122.047 120.400 0.086 0.000 2.218 9 D HA -0.174 4.465 4.640 -0.001 0.000 0.204 9 D C 1.598 177.972 176.300 0.124 0.000 0.976 9 D CA 1.002 55.120 54.000 0.197 0.000 0.853 9 D CB -0.195 40.690 40.800 0.140 0.000 0.939 9 D HN 0.461 nan 8.370 nan 0.000 0.481 10 Q N 0.909 120.709 119.800 0.001 0.000 2.291 10 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 10 Q C 1.525 177.434 176.000 -0.152 0.000 0.976 10 Q CA 0.767 56.543 55.803 -0.044 0.000 0.875 10 Q CB 0.093 28.799 28.738 -0.054 0.000 0.927 10 Q HN 0.093 nan 8.270 nan 0.000 0.450 11 R N -0.436 119.859 120.500 -0.341 0.000 2.241 11 R HA -0.095 4.245 4.340 -0.001 0.000 0.224 11 R C 1.332 177.196 176.300 -0.727 0.000 1.101 11 R CA 0.680 56.411 56.100 -0.615 0.000 0.995 11 R CB -0.572 29.166 30.300 -0.938 0.000 0.870 11 R HN 0.279 nan 8.270 nan 0.000 0.463 12 F N -0.778 119.098 119.950 -0.124 0.000 2.695 12 F HA 0.238 4.764 4.527 -0.002 0.000 0.303 12 F C 2.111 177.903 175.800 -0.014 0.000 1.091 12 F CA -0.185 57.767 58.000 -0.079 0.000 1.300 12 F CB -0.105 38.852 39.000 -0.071 0.000 1.071 12 F HN -0.106 nan 8.300 nan 0.000 0.578 13 S N 0.930 116.671 115.700 0.069 0.000 2.368 13 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 13 S C 1.698 176.331 174.600 0.055 0.000 1.030 13 S CA 1.826 60.064 58.200 0.063 0.000 0.999 13 S CB -0.296 62.914 63.200 0.017 0.000 0.844 13 S HN 0.356 nan 8.310 nan 0.000 0.459 14 N N 0.713 119.425 118.700 0.021 0.000 2.380 14 N HA 0.296 5.036 4.740 -0.001 0.000 0.255 14 N C -0.665 174.865 175.510 0.035 0.000 1.158 14 N CA -0.174 52.888 53.050 0.020 0.000 0.878 14 N CB -0.287 38.194 38.487 -0.009 0.000 1.138 14 N HN 0.375 nan 8.380 nan 0.000 0.509 15 L N -0.075 121.197 121.223 0.080 0.000 2.506 15 L HA 0.059 4.398 4.340 -0.001 0.000 0.281 15 L C 0.799 177.753 176.870 0.141 0.000 1.228 15 L CA 0.340 55.245 54.840 0.108 0.000 0.850 15 L CB 0.333 42.522 42.059 0.217 0.000 1.110 15 L HN 0.199 nan 8.230 nan 0.000 0.496 16 D N 3.931 124.433 120.400 0.171 0.000 2.313 16 D HA 0.004 4.644 4.640 -0.001 0.000 0.239 16 D C -0.190 176.225 176.300 0.193 0.000 1.142 16 D CA -0.151 53.943 54.000 0.157 0.000 0.847 16 D CB 0.801 41.682 40.800 0.134 0.000 1.082 16 D HN 0.463 nan 8.370 nan 0.000 0.480 17 Q N 2.565 122.407 119.800 0.070 0.000 2.463 17 Q HA -0.294 4.045 4.340 -0.001 0.000 0.299 17 Q C -1.150 174.822 176.000 -0.047 0.000 1.353 17 Q CA 0.695 56.480 55.803 -0.030 0.000 0.828 17 Q CB -2.230 26.473 28.738 -0.058 0.000 1.157 17 Q HN 0.641 nan 8.270 nan 0.000 0.436 18 Y N 0.726 120.932 120.300 -0.156 0.000 2.584 18 Y HA 0.309 4.858 4.550 -0.002 0.000 0.358 18 Y C -1.840 173.845 175.900 -0.357 0.000 1.028 18 Y CA -1.823 56.152 58.100 -0.209 0.000 1.148 18 Y CB 1.224 39.775 38.460 0.153 0.000 1.126 18 Y HN -0.047 nan 8.280 nan 0.000 0.658 19 P HA 0.115 nan 4.420 nan 0.000 0.256 19 P C -0.792 176.156 177.300 -0.586 0.000 1.384 19 P CA 0.164 62.919 63.100 -0.574 0.000 0.879 19 P CB -0.251 31.143 31.700 -0.510 0.000 1.403 20 F N 0.388 120.117 119.950 -0.369 0.000 2.420 20 F HA 0.271 4.798 4.527 0.000 0.000 0.352 20 F C 1.263 176.939 175.800 -0.208 0.000 1.108 20 F CA -0.627 57.165 58.000 -0.348 0.000 1.162 20 F CB 0.486 39.162 39.000 -0.540 0.000 1.118 20 F HN -0.253 nan 8.300 nan 0.000 0.510 21 S N 4.635 120.353 115.700 0.031 0.000 2.580 21 S HA 0.297 4.767 4.470 -0.001 0.000 0.274 21 S C -2.246 172.354 174.600 0.001 0.000 1.329 21 S CA -0.985 57.224 58.200 0.016 0.000 1.036 21 S CB 0.452 63.645 63.200 -0.011 0.000 0.919 21 S HN 0.345 nan 8.310 nan 0.000 0.515 22 P HA 0.269 nan 4.420 nan 0.000 0.278 22 P C -1.095 175.981 177.300 -0.375 0.000 1.238 22 P CA -0.544 62.515 63.100 -0.067 0.000 0.794 22 P CB 0.574 32.223 31.700 -0.085 0.000 0.955 23 N N 1.691 119.939 118.700 -0.754 0.000 2.229 23 N HA 0.387 5.126 4.740 -0.001 0.000 0.298 23 N C -1.099 173.878 175.510 -0.888 0.000 1.114 23 N CA -0.258 52.284 53.050 -0.847 0.000 0.776 23 N CB 1.784 39.500 38.487 -1.285 0.000 1.501 23 N HN 0.381 nan 8.380 nan 0.000 0.474 24 Y N 0.265 120.564 120.300 -0.003 0.000 2.477 24 Y HA 0.504 5.053 4.550 -0.002 0.000 0.347 24 Y C -0.321 175.772 175.900 0.322 0.000 0.981 24 Y CA -0.775 57.451 58.100 0.210 0.000 1.033 24 Y CB 2.005 40.568 38.460 0.171 0.000 1.245 24 Y HN 0.192 nan 8.280 nan 0.000 0.455 25 L N 3.692 125.215 121.223 0.500 0.000 2.319 25 L HA 0.457 4.797 4.340 -0.001 0.000 0.281 25 L C -0.948 176.115 176.870 0.322 0.000 1.005 25 L CA -0.609 54.432 54.840 0.336 0.000 0.828 25 L CB 1.322 43.513 42.059 0.220 0.000 1.227 25 L HN 0.600 nan 8.230 nan 0.000 0.415 26 D N 3.367 123.918 120.400 0.252 0.000 2.177 26 D HA 0.124 4.763 4.640 -0.001 0.000 0.247 26 D C -0.215 176.202 176.300 0.194 0.000 1.063 26 D CA -0.056 54.072 54.000 0.213 0.000 0.867 26 D CB 1.788 42.677 40.800 0.149 0.000 1.168 26 D HN 0.535 nan 8.370 nan 0.000 0.445 27 D N 1.401 121.921 120.400 0.200 0.000 2.708 27 D HA -0.198 4.442 4.640 -0.001 0.000 0.236 27 D C 0.327 176.747 176.300 0.200 0.000 1.146 27 D CA 0.511 54.614 54.000 0.172 0.000 0.662 27 D CB -1.124 39.742 40.800 0.110 0.000 1.059 27 D HN 0.418 nan 8.370 nan 0.000 0.428 28 L N 0.393 121.785 121.223 0.282 0.000 2.516 28 L HA 0.040 4.379 4.340 -0.001 0.000 0.288 28 L C -1.254 175.787 176.870 0.284 0.000 1.246 28 L CA -0.765 54.242 54.840 0.278 0.000 0.844 28 L CB -0.191 42.074 42.059 0.343 0.000 1.106 28 L HN -0.110 nan 8.230 nan 0.000 0.509 29 P HA 0.010 nan 4.420 nan 0.000 0.263 29 P C 0.671 178.065 177.300 0.156 0.000 1.195 29 P CA 0.795 63.978 63.100 0.140 0.000 0.762 29 P CB 0.853 32.612 31.700 0.098 0.000 0.799 30 G N 2.635 111.418 108.800 -0.029 0.000 2.195 30 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.246 30 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.246 30 G C -0.114 174.309 174.900 -0.795 0.000 0.984 30 G CA -0.265 44.621 45.100 -0.358 0.000 0.633 30 G HN 0.513 nan 8.290 nan 0.000 0.525 31 Y N 1.476 121.801 120.300 0.041 0.000 2.517 31 Y HA 0.370 4.920 4.550 -0.001 0.000 0.330 31 Y C -2.158 173.732 175.900 -0.016 0.000 0.917 31 Y CA -1.786 56.307 58.100 -0.011 0.000 1.131 31 Y CB 1.206 39.709 38.460 0.073 0.000 1.175 31 Y HN 0.118 nan 8.280 nan 0.000 0.620 32 P HA 0.137 nan 4.420 nan 0.000 0.271 32 P C 1.033 178.336 177.300 0.005 0.000 1.216 32 P CA 1.188 64.302 63.100 0.024 0.000 0.771 32 P CB 1.606 33.301 31.700 -0.008 0.000 0.864 33 G N 2.008 110.822 108.800 0.023 0.000 2.179 33 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 33 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 33 G C -0.165 174.738 174.900 0.004 0.000 0.977 33 G CA -0.091 45.013 45.100 0.006 0.000 0.641 33 G HN 0.485 nan 8.290 nan 0.000 0.533 34 L N 0.200 121.430 121.223 0.012 0.000 2.307 34 L HA 0.650 4.990 4.340 -0.001 0.000 0.284 34 L C 0.641 177.637 176.870 0.210 0.000 1.023 34 L CA -0.976 53.852 54.840 -0.020 0.000 0.810 34 L CB 1.846 43.639 42.059 -0.444 0.000 1.231 34 L HN 0.178 nan 8.230 nan 0.000 0.423 35 R N 2.411 123.082 120.500 0.285 0.000 2.338 35 R HA 0.727 5.066 4.340 -0.001 0.000 0.317 35 R C -0.846 175.787 176.300 0.555 0.000 0.968 35 R CA -0.390 55.926 56.100 0.360 0.000 0.849 35 R CB 1.556 31.960 30.300 0.175 0.000 1.128 35 R HN 0.748 nan 8.270 nan 0.000 0.448 36 A N 4.066 127.201 122.820 0.524 0.000 2.305 36 A HA 0.263 4.582 4.320 -0.001 0.000 0.322 36 A C -1.085 176.792 177.584 0.488 0.000 1.187 36 A CA -0.629 51.605 52.037 0.328 0.000 0.825 36 A CB 0.762 19.823 19.000 0.101 0.000 1.164 36 A HN 0.878 nan 8.150 nan 0.000 0.498 37 H N 1.812 121.074 119.070 0.321 0.000 2.467 37 H HA 0.572 5.128 4.556 -0.001 0.000 0.331 37 H C -1.574 173.888 175.328 0.223 0.000 1.120 37 H CA -0.024 56.125 56.048 0.168 0.000 1.270 37 H CB 1.040 30.862 29.762 0.099 0.000 1.466 37 H HN 0.721 nan 8.280 nan 0.000 0.504 38 Y N 2.444 122.297 120.300 -0.745 0.000 2.571 38 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 38 Y C -1.876 173.637 175.900 -0.645 0.000 1.076 38 Y CA -1.435 56.331 58.100 -0.558 0.000 1.029 38 Y CB 0.703 39.012 38.460 -0.252 0.000 1.308 38 Y HN 0.397 nan 8.280 nan 0.000 0.461 39 L N 2.937 123.932 121.223 -0.379 0.000 2.350 39 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 39 L C -0.618 176.166 176.870 -0.143 0.000 1.099 39 L CA -0.227 54.436 54.840 -0.295 0.000 0.808 39 L CB 0.922 42.843 42.059 -0.231 0.000 1.149 39 L HN 0.732 nan 8.230 nan 0.000 0.442 40 D N 2.171 122.475 120.400 -0.160 0.000 2.364 40 D HA 0.218 4.857 4.640 -0.001 0.000 0.251 40 D C -0.811 175.456 176.300 -0.055 0.000 1.282 40 D CA -0.275 53.702 54.000 -0.039 0.000 0.927 40 D CB 0.843 41.660 40.800 0.028 0.000 1.267 40 D HN 0.346 nan 8.370 nan 0.000 0.531 41 E N 0.710 120.875 120.200 -0.058 0.000 2.221 41 E HA 0.679 5.028 4.350 -0.001 0.000 0.268 41 E C 0.757 177.349 176.600 -0.013 0.000 0.933 41 E CA -0.583 55.792 56.400 -0.042 0.000 0.809 41 E CB 1.798 31.443 29.700 -0.092 0.000 1.190 41 E HN 0.636 nan 8.360 nan 0.000 0.406 42 G N 2.362 111.164 108.800 0.003 0.000 2.725 42 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 42 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 42 G C -0.117 174.790 174.900 0.011 0.000 1.357 42 G CA -0.352 44.755 45.100 0.012 0.000 0.866 42 G HN 0.545 nan 8.290 nan 0.000 0.548 43 N N 0.437 119.146 118.700 0.015 0.000 2.434 43 N HA 0.272 5.011 4.740 -0.001 0.000 0.268 43 N C 1.953 177.467 175.510 0.008 0.000 1.256 43 N CA 1.031 54.088 53.050 0.011 0.000 0.914 43 N CB 0.872 39.367 38.487 0.013 0.000 1.088 43 N HN 1.199 nan 8.380 nan 0.000 0.478 44 S N 2.153 117.856 115.700 0.004 0.000 2.419 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 44 S C 0.617 175.214 174.600 -0.005 0.000 1.016 44 S CA 0.918 59.119 58.200 0.002 0.000 0.974 44 S CB 0.066 63.269 63.200 0.005 0.000 0.786 44 S HN 0.576 nan 8.310 nan 0.000 0.492 45 D N 2.015 122.412 120.400 -0.004 0.000 2.342 45 D HA 0.471 5.110 4.640 -0.001 0.000 0.221 45 D C 0.634 176.927 176.300 -0.011 0.000 1.101 45 D CA 0.230 54.224 54.000 -0.010 0.000 0.837 45 D CB 0.227 41.022 40.800 -0.007 0.000 0.938 45 D HN 0.566 nan 8.370 nan 0.000 0.508 46 A N 1.531 124.347 122.820 -0.006 0.000 2.466 46 A HA 0.060 4.380 4.320 -0.001 0.000 0.238 46 A C 1.501 179.072 177.584 -0.021 0.000 1.074 46 A CA -0.189 51.846 52.037 -0.002 0.000 0.774 46 A CB 0.416 19.426 19.000 0.016 0.000 1.015 46 A HN 0.125 nan 8.150 nan 0.000 0.498 47 E N 0.548 120.735 120.200 -0.022 0.000 2.511 47 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 47 E C -0.929 175.633 176.600 -0.064 0.000 1.066 47 E CA 0.675 57.051 56.400 -0.040 0.000 0.871 47 E CB -0.013 29.670 29.700 -0.029 0.000 0.863 47 E HN 0.543 nan 8.360 nan 0.000 0.520 48 D N 0.111 120.478 120.400 -0.056 0.000 2.859 48 D HA 0.278 4.918 4.640 -0.001 0.000 0.223 48 D C -1.598 174.649 176.300 -0.088 0.000 1.218 48 D CA -0.591 53.339 54.000 -0.116 0.000 0.850 48 D CB 2.381 43.108 40.800 -0.121 0.000 1.656 48 D HN -0.055 nan 8.370 nan 0.000 0.484 49 V N 2.462 122.260 119.914 -0.193 0.000 2.483 49 V HA 0.497 4.617 4.120 -0.001 0.000 0.297 49 V C -1.354 174.586 176.094 -0.256 0.000 1.027 49 V CA -0.587 61.632 62.300 -0.136 0.000 0.855 49 V CB 1.004 32.749 31.823 -0.129 0.000 0.995 49 V HN 0.376 nan 8.190 nan 0.000 0.424 50 F N 7.133 126.948 119.950 -0.224 0.000 2.375 50 F HA 0.478 5.005 4.527 -0.001 0.000 0.362 50 F C 0.023 175.682 175.800 -0.234 0.000 1.129 50 F CA -0.442 57.373 58.000 -0.308 0.000 1.154 50 F CB 1.430 40.088 39.000 -0.571 0.000 1.205 50 F HN 0.362 nan 8.300 nan 0.000 0.513 51 L N 5.471 126.636 121.223 -0.097 0.000 2.259 51 L HA 0.429 4.768 4.340 -0.001 0.000 0.288 51 L C -0.921 175.867 176.870 -0.136 0.000 1.051 51 L CA -0.240 54.532 54.840 -0.112 0.000 0.824 51 L CB 0.069 42.068 42.059 -0.100 0.000 1.206 51 L HN 0.609 nan 8.230 nan 0.000 0.429 52 C N 6.458 125.605 119.300 -0.255 0.000 2.251 52 C HA 0.507 4.966 4.460 -0.001 0.000 0.323 52 C C 0.084 174.807 174.990 -0.446 0.000 1.241 52 C CA -1.000 57.670 59.018 -0.579 0.000 1.601 52 C CB -0.342 26.750 27.740 -1.079 0.000 2.251 52 C HN 0.647 nan 8.230 nan 0.000 0.488 53 L N 4.786 125.925 121.223 -0.140 0.000 2.287 53 L HA 0.452 4.791 4.340 -0.001 0.000 0.287 53 L C 0.465 177.564 176.870 0.381 0.000 1.022 53 L CA -0.379 54.491 54.840 0.051 0.000 0.814 53 L CB 0.786 42.863 42.059 0.030 0.000 1.217 53 L HN 0.811 nan 8.230 nan 0.000 0.420 54 H N 1.332 120.653 119.070 0.417 0.000 2.490 54 H HA 0.814 5.370 4.556 -0.001 0.000 0.354 54 H C 0.158 175.710 175.328 0.372 0.000 1.365 54 H CA -0.200 56.114 56.048 0.444 0.000 1.413 54 H CB 1.155 31.180 29.762 0.438 0.000 1.631 54 H HN 0.546 nan 8.280 nan 0.000 0.607 55 G N -0.849 108.197 108.800 0.410 0.000 3.247 55 G HA2 0.335 4.294 3.960 -0.001 0.000 0.226 55 G HA3 0.335 4.294 3.960 -0.001 0.000 0.226 55 G C -0.932 174.177 174.900 0.348 0.000 1.220 55 G CA -0.821 44.400 45.100 0.201 0.000 0.875 55 G HN 0.775 nan 8.290 nan 0.000 0.606 56 E N 0.951 121.346 120.200 0.325 0.000 2.301 56 E HA 0.452 4.801 4.350 -0.001 0.000 0.275 56 E C -2.162 174.808 176.600 0.617 0.000 1.030 56 E CA -2.108 54.577 56.400 0.475 0.000 0.852 56 E CB 1.662 31.699 29.700 0.563 0.000 1.060 56 E HN 0.149 nan 8.360 nan 0.000 0.401 57 P HA 0.141 nan 4.420 nan 0.000 0.206 57 P C -0.792 176.854 177.300 0.576 0.000 1.854 57 P CA -0.276 63.065 63.100 0.402 0.000 0.969 57 P CB 0.185 31.833 31.700 -0.086 0.000 1.843 58 T N -2.636 112.296 114.554 0.629 0.000 2.849 58 T HA 0.769 5.118 4.350 -0.001 0.000 0.272 58 T C -0.343 174.666 174.700 0.515 0.000 1.046 58 T CA -0.476 62.005 62.100 0.634 0.000 0.983 58 T CB 1.145 70.285 68.868 0.454 0.000 1.721 58 T HN 0.334 nan 8.240 nan 0.000 0.594 59 W N -1.555 119.706 121.300 -0.065 0.000 2.803 59 W HA 0.426 5.084 4.660 -0.002 0.000 0.424 59 W C 1.004 177.527 176.519 0.005 0.000 1.092 59 W CA -0.074 56.976 57.345 -0.492 0.000 1.184 59 W CB 0.280 29.706 29.460 -0.056 0.000 1.470 59 W HN 0.811 nan 8.180 nan 0.000 0.598 60 S N -0.304 115.558 115.700 0.271 0.000 2.469 60 S HA -0.291 4.179 4.470 -0.001 0.000 0.238 60 S C 1.489 176.117 174.600 0.046 0.000 0.998 60 S CA 1.561 59.937 58.200 0.294 0.000 0.957 60 S CB -0.933 62.505 63.200 0.397 0.000 0.764 60 S HN 0.451 nan 8.310 nan 0.000 0.514 61 Y N 1.988 121.780 120.300 -0.847 0.000 2.193 61 Y HA -0.158 4.391 4.550 -0.002 0.000 0.285 61 Y C 2.069 177.778 175.900 -0.320 0.000 1.166 61 Y CA 1.488 59.049 58.100 -0.899 0.000 1.181 61 Y CB -0.483 36.761 38.460 -2.027 0.000 0.976 61 Y HN 0.350 nan 8.280 nan 0.000 0.520 62 L N -0.661 120.503 121.223 -0.100 0.000 2.187 62 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 62 L C 1.246 177.977 176.870 -0.232 0.000 1.100 62 L CA 1.788 56.613 54.840 -0.025 0.000 0.765 62 L CB -0.956 41.128 42.059 0.041 0.000 0.904 62 L HN 0.294 nan 8.230 nan 0.000 0.437 63 Y N -0.129 120.161 120.300 -0.015 0.000 2.471 63 Y HA 0.077 4.626 4.550 -0.001 0.000 0.286 63 Y C 2.215 178.034 175.900 -0.136 0.000 1.188 63 Y CA 0.330 58.404 58.100 -0.044 0.000 1.286 63 Y CB -0.441 38.011 38.460 -0.014 0.000 1.072 63 Y HN 0.295 nan 8.280 nan 0.000 0.517 64 R N 0.474 120.935 120.500 -0.064 0.000 2.152 64 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 64 R C 1.166 177.480 176.300 0.023 0.000 1.117 64 R CA 1.530 57.646 56.100 0.027 0.000 0.981 64 R CB -0.378 29.885 30.300 -0.063 0.000 0.870 64 R HN 0.247 nan 8.270 nan 0.000 0.451 65 K N 0.172 120.533 120.400 -0.065 0.000 2.305 65 K HA 0.123 4.443 4.320 -0.001 0.000 0.199 65 K C 2.033 178.550 176.600 -0.138 0.000 1.047 65 K CA 0.943 57.180 56.287 -0.083 0.000 0.976 65 K CB 0.096 32.538 32.500 -0.096 0.000 0.765 65 K HN 0.225 nan 8.250 nan 0.000 0.474 66 M N 0.291 119.797 119.600 -0.157 0.000 2.325 66 M HA 0.033 4.512 4.480 -0.001 0.000 0.265 66 M C 2.048 178.058 176.300 -0.484 0.000 1.094 66 M CA 1.095 56.166 55.300 -0.382 0.000 1.161 66 M CB -0.206 32.269 32.600 -0.208 0.000 1.358 66 M HN 0.020 nan 8.290 nan 0.000 0.446 67 I N 0.796 121.223 120.570 -0.237 0.000 2.151 67 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 67 I C -0.621 175.396 176.117 -0.166 0.000 1.080 67 I CA 1.774 62.940 61.300 -0.223 0.000 1.339 67 I CB -1.738 35.953 38.000 -0.514 0.000 1.039 67 I HN 0.147 nan 8.210 nan 0.000 0.409 68 P HA -0.111 nan 4.420 nan 0.000 0.217 68 P C 1.920 179.158 177.300 -0.104 0.000 1.150 68 P CA 1.139 64.219 63.100 -0.033 0.000 0.832 68 P CB 0.010 31.717 31.700 0.011 0.000 0.787 69 V N -1.292 118.491 119.914 -0.218 0.000 2.307 69 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 69 V C 2.168 178.144 176.094 -0.197 0.000 1.045 69 V CA 1.753 63.904 62.300 -0.248 0.000 1.024 69 V CB -1.386 30.210 31.823 -0.378 0.000 0.651 69 V HN -0.041 nan 8.190 nan 0.000 0.449 70 F N 1.065 120.839 119.950 -0.293 0.000 2.134 70 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 70 F C 2.482 178.120 175.800 -0.271 0.000 1.097 70 F CA 0.958 58.663 58.000 -0.492 0.000 1.264 70 F CB -1.506 37.007 39.000 -0.811 0.000 1.001 70 F HN 0.108 nan 8.300 nan 0.000 0.479 71 A N -0.204 122.619 122.820 0.005 0.000 1.902 71 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 71 A C 2.216 179.806 177.584 0.010 0.000 1.181 71 A CA 1.710 53.753 52.037 0.010 0.000 0.623 71 A CB -0.955 18.047 19.000 0.004 0.000 0.818 71 A HN 0.455 nan 8.150 nan 0.000 0.443 72 E N 0.619 120.815 120.200 -0.007 0.000 2.265 72 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 72 E C 1.752 178.358 176.600 0.010 0.000 0.996 72 E CA 1.320 57.717 56.400 -0.004 0.000 0.832 72 E CB -0.136 29.552 29.700 -0.020 0.000 0.756 72 E HN 0.695 nan 8.360 nan 0.000 0.491 73 S N -1.074 114.639 115.700 0.021 0.000 2.607 73 S HA 0.149 4.618 4.470 -0.001 0.000 0.224 73 S C 1.466 176.103 174.600 0.061 0.000 0.969 73 S CA 0.574 58.803 58.200 0.047 0.000 0.927 73 S CB 0.288 63.534 63.200 0.076 0.000 0.772 73 S HN 0.495 nan 8.310 nan 0.000 0.533 74 G N 0.115 108.946 108.800 0.052 0.000 2.159 74 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.227 74 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.227 74 G C 0.204 175.145 174.900 0.068 0.000 0.986 74 G CA -0.110 45.020 45.100 0.050 0.000 0.651 74 G HN 1.194 nan 8.290 nan 0.000 0.523 75 A N -0.233 122.650 122.820 0.104 0.000 2.271 75 A HA 0.838 5.158 4.320 -0.001 0.000 0.288 75 A C 0.633 178.280 177.584 0.105 0.000 1.094 75 A CA 0.189 52.318 52.037 0.153 0.000 0.828 75 A CB 0.612 19.831 19.000 0.364 0.000 1.091 75 A HN 0.692 nan 8.150 nan 0.000 0.493 76 R N 0.042 120.600 120.500 0.098 0.000 2.457 76 R HA 0.572 4.911 4.340 -0.001 0.000 0.284 76 R C -1.571 174.779 176.300 0.083 0.000 1.024 76 R CA -0.249 55.886 56.100 0.057 0.000 1.025 76 R CB 0.862 31.173 30.300 0.018 0.000 1.063 76 R HN 0.456 nan 8.270 nan 0.000 0.493 77 V N 5.745 125.679 119.914 0.033 0.000 2.525 77 V HA 0.401 4.520 4.120 -0.001 0.000 0.299 77 V C -0.449 175.626 176.094 -0.031 0.000 1.034 77 V CA -0.840 61.470 62.300 0.018 0.000 0.863 77 V CB 1.756 33.574 31.823 -0.008 0.000 0.999 77 V HN 0.627 nan 8.190 nan 0.000 0.423 78 I N 3.932 124.476 120.570 -0.044 0.000 2.362 78 I HA 0.730 4.899 4.170 -0.001 0.000 0.289 78 I C 0.244 176.307 176.117 -0.089 0.000 0.994 78 I CA -0.406 60.868 61.300 -0.043 0.000 1.158 78 I CB 1.730 39.683 38.000 -0.078 0.000 1.315 78 I HN 0.756 nan 8.210 nan 0.000 0.451 79 A N 9.464 132.247 122.820 -0.063 0.000 2.646 79 A HA 0.717 5.037 4.320 -0.001 0.000 0.312 79 A C -2.720 174.885 177.584 0.036 0.000 1.245 79 A CA -1.190 50.806 52.037 -0.068 0.000 0.755 79 A CB 0.846 19.794 19.000 -0.086 0.000 1.132 79 A HN 0.371 nan 8.150 nan 0.000 0.458 80 P HA 0.410 nan 4.420 nan 0.000 0.284 80 P C -1.160 176.270 177.300 0.218 0.000 1.258 80 P CA -0.183 62.973 63.100 0.093 0.000 0.824 80 P CB 1.315 32.991 31.700 -0.039 0.000 1.038 81 D N 1.589 122.185 120.400 0.327 0.000 2.232 81 D HA 0.285 4.924 4.640 -0.001 0.000 0.242 81 D C 0.245 176.745 176.300 0.334 0.000 1.093 81 D CA -0.088 54.219 54.000 0.510 0.000 0.845 81 D CB 0.111 41.228 40.800 0.530 0.000 1.124 81 D HN 0.154 nan 8.370 nan 0.000 0.467 82 F N 1.227 121.505 119.950 0.547 0.000 2.553 82 F HA 0.058 4.585 4.527 -0.001 0.000 0.356 82 F C 1.119 177.074 175.800 0.259 0.000 1.142 82 F CA -0.093 58.013 58.000 0.178 0.000 1.322 82 F CB 0.115 39.211 39.000 0.159 0.000 1.126 82 F HN 0.211 nan 8.300 nan 0.000 0.599 83 F N 1.402 121.532 119.950 0.299 0.000 2.629 83 F HA 0.312 4.838 4.527 -0.001 0.000 0.377 83 F C 1.329 177.581 175.800 0.754 0.000 1.101 83 F CA 0.714 58.949 58.000 0.391 0.000 1.301 83 F CB -0.397 38.769 39.000 0.276 0.000 1.062 83 F HN 0.657 nan 8.300 nan 0.000 0.583 84 G N 1.524 110.728 108.800 0.673 0.000 2.194 84 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.236 84 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.236 84 G C -0.322 174.409 174.900 -0.282 0.000 0.987 84 G CA -0.419 44.811 45.100 0.216 0.000 0.635 84 G HN 0.481 nan 8.290 nan 0.000 0.520 85 F N -0.453 119.745 119.950 0.414 0.000 2.613 85 F HA 0.635 5.162 4.527 -0.001 0.000 0.314 85 F C 1.225 177.066 175.800 0.068 0.000 1.075 85 F CA 0.330 58.538 58.000 0.346 0.000 0.945 85 F CB 1.385 40.742 39.000 0.595 0.000 1.310 85 F HN 0.976 nan 8.300 nan 0.000 0.467 86 G N 1.876 110.593 108.800 -0.139 0.000 2.611 86 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.301 86 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.301 86 G C 0.549 175.124 174.900 -0.540 0.000 1.233 86 G CA 0.552 45.285 45.100 -0.611 0.000 0.993 86 G HN 0.699 nan 8.290 nan 0.000 0.553 87 K N 0.711 120.848 120.400 -0.438 0.000 2.387 87 K HA 0.357 4.677 4.320 -0.001 0.000 0.198 87 K C 0.892 177.529 176.600 0.062 0.000 1.022 87 K CA 0.318 56.350 56.287 -0.424 0.000 1.128 87 K CB 0.434 32.406 32.500 -0.879 0.000 0.853 87 K HN 0.280 nan 8.250 nan 0.000 0.523 88 S N 1.527 117.342 115.700 0.191 0.000 2.603 88 S HA 0.079 4.548 4.470 -0.001 0.000 0.268 88 S C -0.012 174.777 174.600 0.314 0.000 1.317 88 S CA -0.600 57.783 58.200 0.306 0.000 1.012 88 S CB 0.746 64.098 63.200 0.253 0.000 0.926 88 S HN 0.114 nan 8.310 nan 0.000 0.539 89 D N 1.640 122.276 120.400 0.393 0.000 2.378 89 D HA 0.184 4.824 4.640 -0.001 0.000 0.238 89 D C -0.163 176.333 176.300 0.327 0.000 1.180 89 D CA 0.473 54.646 54.000 0.288 0.000 0.895 89 D CB 0.368 41.289 40.800 0.203 0.000 1.192 89 D HN 0.326 nan 8.370 nan 0.000 0.438 90 K N 1.667 122.187 120.400 0.200 0.000 2.621 90 K HA 0.307 4.627 4.320 -0.001 0.000 0.233 90 K C -2.602 174.057 176.600 0.099 0.000 0.972 90 K CA -1.590 54.826 56.287 0.215 0.000 0.988 90 K CB 2.007 34.631 32.500 0.207 0.000 1.187 90 K HN 0.087 nan 8.250 nan 0.000 0.471 91 P HA -0.148 nan 4.420 nan 0.000 0.263 91 P C 0.949 178.249 177.300 0.000 0.000 1.175 91 P CA 0.018 63.032 63.100 -0.144 0.000 0.761 91 P CB 0.608 31.959 31.700 -0.582 0.000 0.794 92 V N -0.648 119.229 119.914 -0.062 0.000 3.406 92 V HA 0.140 4.259 4.120 -0.001 0.000 0.263 92 V C 0.228 176.309 176.094 -0.022 0.000 1.172 92 V CA 0.996 63.268 62.300 -0.046 0.000 1.140 92 V CB -0.501 31.264 31.823 -0.098 0.000 0.784 92 V HN 0.242 nan 8.190 nan 0.000 0.467 93 D N 0.907 121.283 120.400 -0.039 0.000 2.256 93 D HA 0.319 4.958 4.640 -0.001 0.000 0.240 93 D C 0.857 177.177 176.300 0.034 0.000 1.062 93 D CA -0.270 53.709 54.000 -0.035 0.000 0.832 93 D CB 1.929 42.678 40.800 -0.084 0.000 1.135 93 D HN 0.289 nan 8.370 nan 0.000 0.484 94 E N 1.270 121.502 120.200 0.052 0.000 2.160 94 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 94 E C 1.421 178.064 176.600 0.071 0.000 0.991 94 E CA 1.016 57.474 56.400 0.096 0.000 0.810 94 E CB 0.165 29.869 29.700 0.007 0.000 0.742 94 E HN 0.608 nan 8.360 nan 0.000 0.466 95 E N 0.963 121.155 120.200 -0.014 0.000 2.265 95 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 95 E C 1.180 177.698 176.600 -0.136 0.000 0.996 95 E CA 1.113 57.483 56.400 -0.049 0.000 0.832 95 E CB -0.020 29.651 29.700 -0.048 0.000 0.756 95 E HN 0.147 nan 8.360 nan 0.000 0.491 96 D N 0.062 120.302 120.400 -0.268 0.000 2.347 96 D HA -0.034 4.606 4.640 -0.001 0.000 0.215 96 D C -0.388 175.357 176.300 -0.924 0.000 0.976 96 D CA 0.531 54.199 54.000 -0.553 0.000 0.884 96 D CB 0.041 40.430 40.800 -0.685 0.000 0.915 96 D HN 0.261 nan 8.370 nan 0.000 0.526 97 Y N 0.861 120.823 120.300 -0.563 0.000 2.383 97 Y HA 0.268 4.817 4.550 -0.001 0.000 0.344 97 Y C 1.179 176.936 175.900 -0.239 0.000 0.986 97 Y CA -0.432 57.327 58.100 -0.569 0.000 1.175 97 Y CB 0.989 39.217 38.460 -0.387 0.000 1.152 97 Y HN -0.255 nan 8.280 nan 0.000 0.511 98 T N -1.058 113.512 114.554 0.027 0.000 2.865 98 T HA 0.289 4.638 4.350 -0.001 0.000 0.294 98 T C 0.345 175.257 174.700 0.352 0.000 1.119 98 T CA -0.771 61.453 62.100 0.208 0.000 1.007 98 T CB 0.871 69.858 68.868 0.198 0.000 1.225 98 T HN 0.418 nan 8.240 nan 0.000 0.515 99 F N 1.205 121.340 119.950 0.308 0.000 2.065 99 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 99 F C 2.411 178.438 175.800 0.377 0.000 1.112 99 F CA 1.980 60.221 58.000 0.402 0.000 1.212 99 F CB -0.185 39.041 39.000 0.376 0.000 0.975 99 F HN 0.777 nan 8.300 nan 0.000 0.476 100 E N -0.735 119.743 120.200 0.462 0.000 2.208 100 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 100 E C 2.088 178.877 176.600 0.315 0.000 0.988 100 E CA 0.971 57.576 56.400 0.342 0.000 0.828 100 E CB -0.479 29.411 29.700 0.317 0.000 0.763 100 E HN 0.533 nan 8.360 nan 0.000 0.478 101 F N 1.843 121.892 119.950 0.166 0.000 2.095 101 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 101 F C 2.268 178.229 175.800 0.268 0.000 1.104 101 F CA 1.786 59.889 58.000 0.172 0.000 1.232 101 F CB -0.093 38.884 39.000 -0.038 0.000 0.987 101 F HN 0.065 nan 8.300 nan 0.000 0.475 102 H N -0.165 119.104 119.070 0.333 0.000 2.363 102 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 102 H C 2.457 177.931 175.328 0.243 0.000 1.074 102 H CA 1.589 57.777 56.048 0.234 0.000 1.354 102 H CB -0.571 29.217 29.762 0.044 0.000 1.397 102 H HN 0.304 nan 8.280 nan 0.000 0.516 103 R N 0.814 121.440 120.500 0.209 0.000 2.073 103 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 103 R C 1.733 178.130 176.300 0.162 0.000 1.134 103 R CA 1.382 57.555 56.100 0.121 0.000 0.952 103 R CB 0.145 30.452 30.300 0.013 0.000 0.850 103 R HN 0.182 nan 8.270 nan 0.000 0.433 104 N N 0.134 118.964 118.700 0.215 0.000 2.331 104 N HA -0.155 4.584 4.740 -0.001 0.000 0.180 104 N C 1.367 177.011 175.510 0.223 0.000 1.019 104 N CA 0.883 54.071 53.050 0.229 0.000 0.881 104 N CB -0.365 38.292 38.487 0.285 0.000 0.972 104 N HN 0.221 nan 8.380 nan 0.000 0.435 105 F N 1.833 121.769 119.950 -0.022 0.000 2.095 105 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 105 F C 1.886 177.596 175.800 -0.151 0.000 1.104 105 F CA 1.217 59.008 58.000 -0.348 0.000 1.232 105 F CB -0.544 38.143 39.000 -0.521 0.000 0.987 105 F HN -0.079 nan 8.300 nan 0.000 0.475 106 L N -0.057 120.943 121.223 -0.372 0.000 2.046 106 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 106 L C 2.612 179.309 176.870 -0.289 0.000 1.077 106 L CA 1.281 55.845 54.840 -0.461 0.000 0.747 106 L CB -0.892 41.103 42.059 -0.106 0.000 0.896 106 L HN 0.249 nan 8.230 nan 0.000 0.432 107 L N -0.318 120.838 121.223 -0.112 0.000 2.042 107 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 107 L C 2.892 179.709 176.870 -0.088 0.000 1.076 107 L CA 1.268 56.076 54.840 -0.054 0.000 0.749 107 L CB -0.754 41.316 42.059 0.019 0.000 0.893 107 L HN 0.262 nan 8.230 nan 0.000 0.432 108 A N -0.085 122.685 122.820 -0.083 0.000 1.933 108 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 108 A C 2.292 179.777 177.584 -0.164 0.000 1.175 108 A CA 1.539 53.543 52.037 -0.054 0.000 0.628 108 A CB -0.665 18.381 19.000 0.076 0.000 0.814 108 A HN 0.411 nan 8.150 nan 0.000 0.444 109 L N -0.449 120.561 121.223 -0.356 0.000 2.017 109 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 109 L C 2.336 179.010 176.870 -0.327 0.000 1.073 109 L CA 1.711 56.293 54.840 -0.431 0.000 0.745 109 L CB -0.264 41.350 42.059 -0.742 0.000 0.894 109 L HN 0.418 nan 8.230 nan 0.000 0.432 110 I N -0.142 120.262 120.570 -0.277 0.000 2.208 110 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 110 I C 2.518 178.533 176.117 -0.169 0.000 1.097 110 I CA 1.161 62.331 61.300 -0.218 0.000 1.363 110 I CB -0.400 37.501 38.000 -0.165 0.000 1.051 110 I HN 0.331 nan 8.210 nan 0.000 0.413 111 E N 0.397 120.521 120.200 -0.127 0.000 2.072 111 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 111 E C 2.186 178.735 176.600 -0.086 0.000 0.985 111 E CA 0.918 57.266 56.400 -0.087 0.000 0.801 111 E CB -0.290 29.381 29.700 -0.049 0.000 0.750 111 E HN 0.310 nan 8.360 nan 0.000 0.452 112 R N 1.242 121.683 120.500 -0.099 0.000 2.073 112 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 112 R C 2.223 178.461 176.300 -0.102 0.000 1.134 112 R CA 1.115 57.166 56.100 -0.082 0.000 0.952 112 R CB -0.584 29.668 30.300 -0.082 0.000 0.850 112 R HN 0.143 nan 8.270 nan 0.000 0.433 113 L N 0.237 121.365 121.223 -0.159 0.000 2.554 113 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 113 L C 0.201 176.997 176.870 -0.123 0.000 1.137 113 L CA 0.399 55.145 54.840 -0.156 0.000 0.863 113 L CB -0.379 41.534 42.059 -0.243 0.000 0.985 113 L HN 0.312 nan 8.230 nan 0.000 0.451 114 D N 1.358 121.687 120.400 -0.118 0.000 2.697 114 D HA -0.205 4.434 4.640 -0.001 0.000 0.235 114 D C -0.161 176.059 176.300 -0.133 0.000 1.167 114 D CA 0.520 54.455 54.000 -0.108 0.000 0.656 114 D CB -0.903 39.851 40.800 -0.077 0.000 1.025 114 D HN 0.144 nan 8.370 nan 0.000 0.419 115 L N 1.014 122.132 121.223 -0.175 0.000 2.367 115 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 115 L C 1.438 178.161 176.870 -0.245 0.000 1.129 115 L CA 0.099 54.813 54.840 -0.210 0.000 0.839 115 L CB 0.726 42.633 42.059 -0.253 0.000 1.133 115 L HN 0.038 nan 8.230 nan 0.000 0.453 116 R N 2.323 122.691 120.500 -0.220 0.000 2.905 116 R HA 0.380 4.719 4.340 -0.001 0.000 0.260 116 R C -0.348 175.816 176.300 -0.226 0.000 1.086 116 R CA -1.154 54.811 56.100 -0.224 0.000 0.978 116 R CB 1.113 31.323 30.300 -0.150 0.000 1.215 116 R HN 0.585 nan 8.270 nan 0.000 0.480 117 N N 0.681 119.256 118.700 -0.209 0.000 2.725 117 N HA -0.185 4.554 4.740 -0.001 0.000 0.251 117 N C -0.763 174.593 175.510 -0.258 0.000 1.031 117 N CA 0.856 53.789 53.050 -0.195 0.000 0.720 117 N CB -1.149 37.244 38.487 -0.158 0.000 0.930 117 N HN 0.463 nan 8.380 nan 0.000 0.543 118 I N 0.703 121.084 120.570 -0.314 0.000 2.395 118 I HA 0.060 4.229 4.170 -0.001 0.000 0.289 118 I C 0.835 176.813 176.117 -0.232 0.000 1.023 118 I CA 0.064 61.156 61.300 -0.346 0.000 1.350 118 I CB 1.017 38.670 38.000 -0.579 0.000 1.409 118 I HN -0.088 nan 8.210 nan 0.000 0.507 119 T N 7.625 121.942 114.554 -0.396 0.000 2.762 119 T HA 0.278 4.628 4.350 -0.001 0.000 0.303 119 T C -0.238 174.363 174.700 -0.165 0.000 0.977 119 T CA -0.384 61.483 62.100 -0.388 0.000 0.961 119 T CB 0.421 68.697 68.868 -0.987 0.000 0.944 119 T HN 0.210 nan 8.240 nan 0.000 0.481 120 L N 6.398 127.667 121.223 0.077 0.000 2.360 120 L HA 0.465 4.804 4.340 -0.001 0.000 0.276 120 L C -0.694 176.230 176.870 0.090 0.000 1.121 120 L CA 0.100 55.016 54.840 0.127 0.000 0.845 120 L CB 0.456 42.650 42.059 0.224 0.000 1.143 120 L HN 0.368 nan 8.230 nan 0.000 0.452 121 V N 6.498 126.455 119.914 0.070 0.000 2.407 121 V HA 0.676 4.795 4.120 -0.001 0.000 0.291 121 V C -0.319 175.852 176.094 0.128 0.000 1.018 121 V CA -0.386 61.993 62.300 0.131 0.000 0.842 121 V CB 1.497 33.420 31.823 0.166 0.000 0.996 121 V HN 0.718 nan 8.190 nan 0.000 0.426 122 V N 1.965 121.957 119.914 0.131 0.000 3.078 122 V HA 0.904 5.023 4.120 -0.001 0.000 0.311 122 V C -1.114 175.001 176.094 0.034 0.000 1.138 122 V CA -0.494 61.856 62.300 0.083 0.000 1.007 122 V CB 2.200 34.011 31.823 -0.019 0.000 1.045 122 V HN 0.886 nan 8.190 nan 0.000 0.432 123 Q N 1.268 121.046 119.800 -0.037 0.000 2.503 123 Q HA 0.295 4.635 4.340 -0.001 0.000 0.268 123 Q C -0.526 175.284 176.000 -0.317 0.000 0.982 123 Q CA 0.521 56.215 55.803 -0.181 0.000 0.907 123 Q CB 2.466 31.130 28.738 -0.124 0.000 1.467 123 Q HN 1.244 nan 8.270 nan 0.000 0.394 124 D N 1.300 121.374 120.400 -0.545 0.000 3.321 124 D HA -0.288 4.351 4.640 -0.001 0.000 0.178 124 D C 0.230 175.722 176.300 -1.347 0.000 1.208 124 D CA 2.625 56.124 54.000 -0.835 0.000 1.074 124 D CB -0.978 39.611 40.800 -0.352 0.000 0.560 124 D HN 0.688 nan 8.370 nan 0.000 0.618 125 W N 0.142 120.769 121.300 -1.122 0.000 2.392 125 W HA 0.110 4.769 4.660 -0.001 0.000 0.279 125 W C 2.487 178.714 176.519 -0.486 0.000 1.225 125 W CA 1.052 57.799 57.345 -0.998 0.000 1.233 125 W CB -0.577 28.147 29.460 -1.227 0.000 1.122 125 W HN 0.437 nan 8.180 nan 0.000 0.561 126 G N -0.086 108.669 108.800 -0.076 0.000 2.432 126 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 126 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 126 G C 1.698 176.609 174.900 0.018 0.000 1.135 126 G CA 1.175 46.340 45.100 0.108 0.000 0.767 126 G HN 0.405 nan 8.290 nan 0.000 0.550 127 G N 0.325 109.033 108.800 -0.153 0.000 2.411 127 G HA2 0.049 4.008 3.960 -0.001 0.000 0.213 127 G HA3 0.049 4.008 3.960 -0.001 0.000 0.213 127 G C 1.516 176.413 174.900 -0.005 0.000 1.166 127 G CA 0.493 45.518 45.100 -0.126 0.000 0.802 127 G HN 0.234 nan 8.290 nan 0.000 0.533 128 F N 1.102 120.943 119.950 -0.181 0.000 2.120 128 F HA -0.024 4.503 4.527 -0.001 0.000 0.300 128 F C 2.471 178.354 175.800 0.138 0.000 1.095 128 F CA 0.479 58.389 58.000 -0.150 0.000 1.249 128 F CB -1.041 37.644 39.000 -0.524 0.000 0.995 128 F HN 0.066 nan 8.300 nan 0.000 0.480 129 L N -1.009 120.390 121.223 0.293 0.000 2.130 129 L HA 0.095 4.434 4.340 -0.001 0.000 0.200 129 L C 2.806 179.769 176.870 0.154 0.000 1.075 129 L CA 1.127 56.068 54.840 0.169 0.000 0.768 129 L CB -1.340 40.806 42.059 0.145 0.000 0.933 129 L HN 0.155 nan 8.230 nan 0.000 0.451 130 G N 0.157 109.038 108.800 0.136 0.000 2.422 130 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 130 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 130 G C 1.574 176.503 174.900 0.048 0.000 1.146 130 G CA 0.482 45.631 45.100 0.082 0.000 0.769 130 G HN 0.217 nan 8.290 nan 0.000 0.547 131 L N 1.319 122.593 121.223 0.085 0.000 2.456 131 L HA -0.009 4.330 4.340 -0.001 0.000 0.224 131 L C 2.849 179.886 176.870 0.278 0.000 1.148 131 L CA 1.379 56.339 54.840 0.200 0.000 0.825 131 L CB -0.312 41.775 42.059 0.047 0.000 0.937 131 L HN 0.406 nan 8.230 nan 0.000 0.450 132 T N -4.131 110.510 114.554 0.145 0.000 3.107 132 T HA 0.151 4.501 4.350 -0.001 0.000 0.249 132 T C 1.527 176.166 174.700 -0.101 0.000 1.096 132 T CA -0.037 62.109 62.100 0.077 0.000 1.012 132 T CB 0.039 69.050 68.868 0.239 0.000 0.977 132 T HN 0.208 nan 8.240 nan 0.000 0.527 133 L N 0.382 121.486 121.223 -0.197 0.000 2.127 133 L HA 0.204 4.543 4.340 -0.001 0.000 0.203 133 L C -0.526 175.987 176.870 -0.594 0.000 1.080 133 L CA 0.380 55.054 54.840 -0.277 0.000 0.768 133 L CB -1.350 40.612 42.059 -0.161 0.000 0.924 133 L HN 0.143 nan 8.230 nan 0.000 0.444 134 P HA -0.199 nan 4.420 nan 0.000 0.216 134 P C 1.891 178.553 177.300 -1.063 0.000 1.150 134 P CA 1.514 63.827 63.100 -1.311 0.000 0.837 134 P CB -0.132 30.688 31.700 -1.466 0.000 0.786 135 M N -2.404 116.394 119.600 -1.337 0.000 2.374 135 M HA 0.016 4.495 4.480 -0.001 0.000 0.264 135 M C 1.852 177.960 176.300 -0.320 0.000 1.067 135 M CA 2.115 56.905 55.300 -0.851 0.000 1.103 135 M CB -0.932 31.308 32.600 -0.601 0.000 1.402 135 M HN -0.192 nan 8.290 nan 0.000 0.444 136 A N 1.174 123.845 122.820 -0.248 0.000 2.014 136 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 136 A C 0.285 177.851 177.584 -0.029 0.000 1.163 136 A CA 1.169 53.152 52.037 -0.090 0.000 0.652 136 A CB -0.102 18.868 19.000 -0.049 0.000 0.808 136 A HN 0.706 nan 8.150 nan 0.000 0.449 137 D N -1.465 118.934 120.400 -0.002 0.000 2.823 137 D HA 0.160 4.799 4.640 -0.001 0.000 0.255 137 D C -2.526 173.875 176.300 0.167 0.000 1.257 137 D CA -0.897 53.152 54.000 0.082 0.000 0.803 137 D CB 0.438 41.298 40.800 0.100 0.000 1.384 137 D HN 0.124 nan 8.370 nan 0.000 0.541 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 1.612 179.053 177.300 0.236 0.000 1.149 138 P CA 1.089 64.313 63.100 0.206 0.000 0.817 138 P CB 0.179 32.011 31.700 0.221 0.000 0.785 139 S N -0.446 115.332 115.700 0.130 0.000 2.507 139 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 139 S C 1.899 176.519 174.600 0.032 0.000 0.988 139 S CA 0.375 58.617 58.200 0.070 0.000 0.944 139 S CB -0.840 62.375 63.200 0.026 0.000 0.762 139 S HN 0.128 nan 8.310 nan 0.000 0.526 140 R N -0.482 120.031 120.500 0.022 0.000 2.240 140 R HA 0.262 4.601 4.340 -0.001 0.000 0.203 140 R C -0.648 175.446 176.300 -0.344 0.000 1.011 140 R CA 0.364 56.340 56.100 -0.207 0.000 1.007 140 R CB -0.025 30.045 30.300 -0.383 0.000 0.911 140 R HN 0.416 nan 8.270 nan 0.000 0.468 141 F N 0.217 120.192 119.950 0.041 0.000 2.444 141 F HA 0.277 4.804 4.527 -0.001 0.000 0.342 141 F C 1.231 177.129 175.800 0.163 0.000 1.121 141 F CA -0.568 57.503 58.000 0.118 0.000 0.997 141 F CB 1.775 40.901 39.000 0.210 0.000 1.130 141 F HN -0.299 nan 8.300 nan 0.000 0.454 142 K N 2.532 123.073 120.400 0.235 0.000 2.367 142 K HA 0.361 4.680 4.320 -0.001 0.000 0.198 142 K C 0.135 176.797 176.600 0.102 0.000 1.132 142 K CA 0.375 56.690 56.287 0.046 0.000 0.941 142 K CB 0.716 33.149 32.500 -0.111 0.000 1.052 142 K HN 0.646 nan 8.250 nan 0.000 0.507 143 R N 0.033 120.682 120.500 0.249 0.000 2.764 143 R HA 0.420 4.759 4.340 -0.001 0.000 0.270 143 R C -1.873 174.662 176.300 0.392 0.000 1.014 143 R CA -0.970 55.266 56.100 0.227 0.000 0.904 143 R CB 1.518 31.525 30.300 -0.488 0.000 1.236 143 R HN -0.003 nan 8.270 nan 0.000 0.466 144 L N 1.556 123.040 121.223 0.435 0.000 2.410 144 L HA 0.567 4.906 4.340 -0.001 0.000 0.270 144 L C -1.505 175.598 176.870 0.389 0.000 0.983 144 L CA -0.347 54.659 54.840 0.275 0.000 0.822 144 L CB 1.911 43.989 42.059 0.032 0.000 1.285 144 L HN 0.564 nan 8.230 nan 0.000 0.409 145 I N 6.424 127.181 120.570 0.312 0.000 2.354 145 I HA 0.427 4.596 4.170 -0.001 0.000 0.286 145 I C -0.576 175.629 176.117 0.147 0.000 1.007 145 I CA -0.354 61.146 61.300 0.333 0.000 1.167 145 I CB 1.595 39.854 38.000 0.431 0.000 1.320 145 I HN 0.547 nan 8.210 nan 0.000 0.458 146 I N 7.415 128.005 120.570 0.034 0.000 2.355 146 I HA 0.467 4.636 4.170 -0.001 0.000 0.288 146 I C -0.689 175.365 176.117 -0.106 0.000 0.999 146 I CA -0.353 60.889 61.300 -0.096 0.000 1.163 146 I CB 0.887 38.747 38.000 -0.234 0.000 1.316 146 I HN 0.598 nan 8.210 nan 0.000 0.454 147 M N 5.146 124.693 119.600 -0.089 0.000 2.654 147 M HA 0.391 4.870 4.480 -0.001 0.000 0.310 147 M C 0.032 176.201 176.300 -0.218 0.000 1.211 147 M CA -0.877 54.344 55.300 -0.132 0.000 0.947 147 M CB 1.108 33.668 32.600 -0.067 0.000 1.647 147 M HN 0.459 nan 8.290 nan 0.000 0.481 148 N N 1.850 120.395 118.700 -0.259 0.000 1.676 148 N HA 0.071 4.810 4.740 -0.001 0.000 0.320 148 N C -0.999 174.303 175.510 -0.347 0.000 1.302 148 N CA 0.574 53.438 53.050 -0.310 0.000 0.862 148 N CB -0.423 37.855 38.487 -0.349 0.000 1.159 148 N HN 0.739 nan 8.380 nan 0.000 0.496 152 M N 1.637 121.053 119.600 -0.306 0.000 3.663 152 M HA 0.124 4.603 4.480 -0.001 0.000 0.198 152 M C 0.565 176.754 176.300 -0.185 0.000 1.365 152 M CA 0.216 55.316 55.300 -0.334 0.000 1.595 152 M CB -0.324 32.047 32.600 -0.382 0.000 1.120 152 M HN 0.626 nan 8.290 nan 0.000 0.522 153 T N 0.430 114.948 114.554 -0.060 0.000 2.732 153 T HA 0.111 4.460 4.350 -0.001 0.000 0.287 153 T C 0.131 174.802 174.700 -0.049 0.000 0.993 153 T CA -0.633 61.450 62.100 -0.029 0.000 0.966 153 T CB 0.685 69.581 68.868 0.047 0.000 1.047 153 T HN 0.638 nan 8.240 nan 0.000 0.527 154 D N 1.178 121.549 120.400 -0.048 0.000 2.358 154 D HA 0.158 4.797 4.640 -0.001 0.000 0.244 154 D C -1.976 174.285 176.300 -0.065 0.000 1.163 154 D CA -1.503 52.462 54.000 -0.059 0.000 0.945 154 D CB 0.727 41.498 40.800 -0.047 0.000 1.152 154 D HN 0.220 nan 8.370 nan 0.000 0.451 155 P HA -0.091 nan 4.420 nan 0.000 0.220 155 P C 1.641 178.891 177.300 -0.083 0.000 1.148 155 P CA 0.467 63.515 63.100 -0.087 0.000 0.803 155 P CB 0.190 31.840 31.700 -0.085 0.000 0.782 156 V N -0.562 119.312 119.914 -0.066 0.000 2.379 156 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 156 V C 2.328 178.381 176.094 -0.069 0.000 1.044 156 V CA 2.357 64.620 62.300 -0.061 0.000 1.036 156 V CB -1.800 29.996 31.823 -0.044 0.000 0.664 156 V HN 0.164 nan 8.190 nan 0.000 0.453 157 T N -0.845 113.670 114.554 -0.065 0.000 2.708 157 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 157 T C 0.867 175.498 174.700 -0.116 0.000 1.037 157 T CA 1.137 63.198 62.100 -0.065 0.000 1.146 157 T CB -0.105 68.742 68.868 -0.036 0.000 0.865 157 T HN 0.326 nan 8.240 nan 0.000 0.435 158 Q N 0.207 119.907 119.800 -0.166 0.000 2.786 158 Q HA 0.226 4.565 4.340 -0.001 0.000 0.240 158 Q C -2.201 173.608 176.000 -0.319 0.000 0.928 158 Q CA -1.736 53.856 55.803 -0.351 0.000 0.721 158 Q CB 1.988 30.339 28.738 -0.644 0.000 1.318 158 Q HN 0.232 nan 8.270 nan 0.000 0.474 159 P HA -0.159 nan 4.420 nan 0.000 0.218 159 P C 0.999 178.210 177.300 -0.148 0.000 1.148 159 P CA 1.214 64.219 63.100 -0.158 0.000 0.822 159 P CB 0.323 31.952 31.700 -0.117 0.000 0.784 160 A N -0.538 122.143 122.820 -0.232 0.000 2.019 160 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 160 A C 1.598 179.301 177.584 0.198 0.000 1.164 160 A CA 1.204 53.196 52.037 -0.076 0.000 0.644 160 A CB -1.468 17.451 19.000 -0.135 0.000 0.805 160 A HN 0.078 nan 8.150 nan 0.000 0.449 161 F N -0.434 119.529 119.950 0.022 0.000 2.797 161 F HA 0.228 4.754 4.527 -0.001 0.000 0.302 161 F C 1.885 177.638 175.800 -0.079 0.000 1.130 161 F CA 0.124 58.158 58.000 0.056 0.000 1.387 161 F CB -0.513 38.455 39.000 -0.052 0.000 1.107 161 F HN 0.136 nan 8.300 nan 0.000 0.577 162 S N -0.883 114.787 115.700 -0.051 0.000 2.619 162 S HA 0.275 4.744 4.470 -0.001 0.000 0.238 162 S C 2.127 176.511 174.600 -0.361 0.000 1.068 162 S CA 0.410 58.417 58.200 -0.322 0.000 0.926 162 S CB 0.149 63.223 63.200 -0.210 0.000 0.864 162 S HN 0.190 nan 8.310 nan 0.000 0.493 163 A N 1.839 124.572 122.820 -0.145 0.000 1.972 163 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 163 A C 1.816 179.355 177.584 -0.074 0.000 1.169 163 A CA 1.604 53.590 52.037 -0.085 0.000 0.635 163 A CB -1.023 17.974 19.000 -0.004 0.000 0.810 163 A HN 0.659 nan 8.150 nan 0.000 0.446 164 F N -0.377 119.551 119.950 -0.038 0.000 2.333 164 F HA -0.043 4.484 4.527 -0.001 0.000 0.300 164 F C 1.589 177.388 175.800 -0.001 0.000 1.083 164 F CA 1.025 59.012 58.000 -0.022 0.000 1.395 164 F CB -1.036 37.934 39.000 -0.049 0.000 1.056 164 F HN -0.035 nan 8.300 nan 0.000 0.529 165 V N 1.114 120.593 119.914 -0.725 0.000 2.490 165 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 165 V C 2.391 178.504 176.094 0.033 0.000 1.061 165 V CA 2.334 64.352 62.300 -0.470 0.000 1.064 165 V CB -1.178 30.252 31.823 -0.656 0.000 0.670 165 V HN 0.719 nan 8.190 nan 0.000 0.461 166 T N -4.168 110.378 114.554 -0.013 0.000 2.971 166 T HA 0.252 4.602 4.350 -0.001 0.000 0.252 166 T C 0.579 175.323 174.700 0.074 0.000 1.022 166 T CA -0.090 62.041 62.100 0.051 0.000 0.980 166 T CB 0.413 69.287 68.868 0.010 0.000 1.044 166 T HN 0.464 nan 8.240 nan 0.000 0.501 167 Q N 1.473 121.321 119.800 0.080 0.000 2.389 167 Q HA 0.482 4.822 4.340 -0.001 0.000 0.277 167 Q C -2.988 173.091 176.000 0.131 0.000 1.082 167 Q CA -2.470 53.389 55.803 0.093 0.000 0.810 167 Q CB 2.923 31.697 28.738 0.061 0.000 1.374 167 Q HN 0.143 nan 8.270 nan 0.000 0.422 168 P HA 0.080 nan 4.420 nan 0.000 0.274 168 P C -0.200 177.175 177.300 0.125 0.000 1.246 168 P CA 0.044 63.207 63.100 0.106 0.000 0.795 168 P CB 0.791 32.548 31.700 0.095 0.000 1.006 169 A N 1.818 124.694 122.820 0.094 0.000 1.940 169 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 169 A C 1.427 179.085 177.584 0.124 0.000 1.176 169 A CA 2.183 54.275 52.037 0.091 0.000 0.631 169 A CB -1.360 17.670 19.000 0.049 0.000 0.814 169 A HN 0.680 nan 8.150 nan 0.000 0.446 170 D N -1.017 119.460 120.400 0.128 0.000 2.319 170 D HA 0.248 4.887 4.640 -0.001 0.000 0.230 170 D C 0.984 177.460 176.300 0.293 0.000 1.094 170 D CA 0.723 54.823 54.000 0.165 0.000 0.856 170 D CB -0.496 40.352 40.800 0.081 0.000 0.915 170 D HN 0.287 nan 8.370 nan 0.000 0.517 171 G N 0.079 109.053 108.800 0.289 0.000 3.411 171 G HA2 0.143 4.102 3.960 -0.001 0.000 0.186 171 G HA3 0.143 4.102 3.960 -0.001 0.000 0.186 171 G C 0.582 175.682 174.900 0.333 0.000 1.766 171 G CA -0.343 44.960 45.100 0.338 0.000 0.971 171 G HN 0.119 nan 8.290 nan 0.000 0.590 172 F N 1.518 121.562 119.950 0.157 0.000 2.154 172 F HA -0.122 4.405 4.527 -0.001 0.000 0.301 172 F C 2.934 178.885 175.800 0.251 0.000 1.087 172 F CA 2.390 60.465 58.000 0.125 0.000 1.274 172 F CB -0.409 38.708 39.000 0.194 0.000 1.009 172 F HN 0.237 nan 8.300 nan 0.000 0.485 173 T N 0.456 115.137 114.554 0.212 0.000 2.665 173 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 173 T C 2.192 176.980 174.700 0.147 0.000 1.035 173 T CA 1.656 63.844 62.100 0.147 0.000 1.151 173 T CB -0.852 68.116 68.868 0.166 0.000 0.862 173 T HN 0.402 nan 8.240 nan 0.000 0.438 174 A N 1.488 124.458 122.820 0.249 0.000 1.873 174 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 174 A C 2.143 180.015 177.584 0.480 0.000 1.186 174 A CA 1.409 53.678 52.037 0.387 0.000 0.616 174 A CB -1.106 18.173 19.000 0.465 0.000 0.823 174 A HN 0.751 nan 8.150 nan 0.000 0.442 175 W N 1.361 122.687 121.300 0.044 0.000 2.317 175 W HA -0.250 4.410 4.660 -0.001 0.000 0.318 175 W C 2.010 178.416 176.519 -0.190 0.000 1.227 175 W CA 2.510 59.644 57.345 -0.352 0.000 1.269 175 W CB -0.517 28.470 29.460 -0.789 0.000 1.155 175 W HN 0.404 nan 8.180 nan 0.000 0.484 176 K N -0.449 119.890 120.400 -0.101 0.000 2.026 176 K HA -0.300 4.019 4.320 -0.001 0.000 0.208 176 K C 2.322 178.924 176.600 0.003 0.000 1.048 176 K CA 1.848 58.044 56.287 -0.151 0.000 0.929 176 K CB -1.198 31.115 32.500 -0.312 0.000 0.713 176 K HN 0.162 nan 8.250 nan 0.000 0.439 177 Y N 2.284 122.580 120.300 -0.007 0.000 2.114 177 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 177 Y C 1.603 177.534 175.900 0.052 0.000 1.165 177 Y CA 2.255 60.380 58.100 0.041 0.000 1.148 177 Y CB -0.344 38.163 38.460 0.079 0.000 0.972 177 Y HN 0.234 nan 8.280 nan 0.000 0.504 178 D N 0.017 120.498 120.400 0.135 0.000 2.182 178 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 178 D C 2.111 178.380 176.300 -0.052 0.000 0.986 178 D CA 1.640 55.712 54.000 0.120 0.000 0.847 178 D CB -0.245 40.841 40.800 0.476 0.000 0.942 178 D HN 0.437 nan 8.370 nan 0.000 0.467 179 L N -0.198 120.915 121.223 -0.183 0.000 2.253 179 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 179 L C 2.237 178.965 176.870 -0.237 0.000 1.078 179 L CA 0.384 55.025 54.840 -0.333 0.000 0.805 179 L CB 0.044 41.812 42.059 -0.484 0.000 0.963 179 L HN -0.005 nan 8.230 nan 0.000 0.459 180 V N -4.767 115.043 119.914 -0.173 0.000 3.471 180 V HA 0.026 4.145 4.120 -0.001 0.000 0.258 180 V C 2.127 178.135 176.094 -0.144 0.000 1.192 180 V CA 1.047 63.271 62.300 -0.126 0.000 1.116 180 V CB -0.344 31.450 31.823 -0.048 0.000 0.792 180 V HN 0.493 nan 8.190 nan 0.000 0.459 181 T N -1.596 112.820 114.554 -0.229 0.000 2.983 181 T HA 0.276 4.626 4.350 -0.001 0.000 0.250 181 T C -1.020 173.557 174.700 -0.204 0.000 1.037 181 T CA 0.146 62.093 62.100 -0.254 0.000 1.142 181 T CB -1.436 67.163 68.868 -0.448 0.000 0.876 181 T HN 0.510 nan 8.240 nan 0.000 0.455 182 P HA 0.266 nan 4.420 nan 0.000 0.268 182 P C 0.870 178.109 177.300 -0.101 0.000 1.204 182 P CA 0.014 63.035 63.100 -0.132 0.000 0.768 182 P CB 1.132 32.765 31.700 -0.112 0.000 0.842 183 S N 0.547 116.204 115.700 -0.072 0.000 2.406 183 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 183 S C 0.627 175.195 174.600 -0.053 0.000 1.020 183 S CA 0.802 58.968 58.200 -0.057 0.000 0.965 183 S CB -0.430 62.747 63.200 -0.039 0.000 0.798 183 S HN 0.542 nan 8.310 nan 0.000 0.488 184 D N 0.735 121.105 120.400 -0.049 0.000 2.460 184 D HA 0.412 5.051 4.640 -0.001 0.000 0.268 184 D C -0.981 175.289 176.300 -0.050 0.000 1.153 184 D CA -0.535 53.439 54.000 -0.042 0.000 0.929 184 D CB 0.480 41.265 40.800 -0.025 0.000 1.015 184 D HN 0.180 nan 8.370 nan 0.000 0.502 185 L N 3.240 124.416 121.223 -0.078 0.000 2.361 185 L HA 0.410 4.749 4.340 -0.001 0.000 0.278 185 L C -0.484 176.345 176.870 -0.068 0.000 1.113 185 L CA 0.225 55.008 54.840 -0.095 0.000 0.849 185 L CB 0.348 42.304 42.059 -0.172 0.000 1.155 185 L HN 0.260 nan 8.230 nan 0.000 0.452 186 R N 5.750 126.240 120.500 -0.018 0.000 2.272 186 R HA 0.306 4.646 4.340 -0.001 0.000 0.323 186 R C 0.751 177.093 176.300 0.069 0.000 1.002 186 R CA -0.361 55.752 56.100 0.022 0.000 0.900 186 R CB 0.869 31.190 30.300 0.034 0.000 1.151 186 R HN 0.774 nan 8.270 nan 0.000 0.507 187 L N 2.013 123.274 121.223 0.062 0.000 2.313 187 L HA -0.147 4.192 4.340 -0.001 0.000 0.214 187 L C 1.586 178.585 176.870 0.215 0.000 1.119 187 L CA 0.855 55.768 54.840 0.122 0.000 0.809 187 L CB -0.219 41.897 42.059 0.095 0.000 0.933 187 L HN 0.686 nan 8.230 nan 0.000 0.449 188 D N -0.202 120.301 120.400 0.171 0.000 2.097 188 D HA -0.263 4.376 4.640 -0.001 0.000 0.195 188 D C 1.853 178.244 176.300 0.152 0.000 0.989 188 D CA 1.306 55.404 54.000 0.163 0.000 0.827 188 D CB -0.379 40.482 40.800 0.103 0.000 0.966 188 D HN 0.374 nan 8.370 nan 0.000 0.456 189 Q N -0.778 119.103 119.800 0.135 0.000 2.079 189 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 189 Q C 2.149 178.242 176.000 0.156 0.000 0.974 189 Q CA 0.900 56.772 55.803 0.116 0.000 0.840 189 Q CB -0.325 28.468 28.738 0.091 0.000 0.898 189 Q HN 0.303 nan 8.270 nan 0.000 0.430 190 F N 1.115 121.114 119.950 0.082 0.000 2.069 190 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 190 F C 2.078 178.008 175.800 0.216 0.000 1.113 190 F CA 1.381 59.473 58.000 0.153 0.000 1.214 190 F CB -0.016 39.005 39.000 0.035 0.000 0.978 190 F HN 0.031 nan 8.300 nan 0.000 0.474 191 M N 0.001 119.774 119.600 0.287 0.000 2.175 191 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 191 M C 2.138 178.480 176.300 0.070 0.000 1.063 191 M CA 1.400 56.766 55.300 0.110 0.000 1.119 191 M CB -1.124 31.460 32.600 -0.027 0.000 1.377 191 M HN 0.091 nan 8.290 nan 0.000 0.415 192 K N 0.607 121.054 120.400 0.079 0.000 2.147 192 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 192 K C 2.055 178.650 176.600 -0.009 0.000 1.049 192 K CA 1.342 57.659 56.287 0.050 0.000 0.936 192 K CB -0.244 32.286 32.500 0.050 0.000 0.722 192 K HN 0.258 nan 8.250 nan 0.000 0.446 193 R N -1.208 119.244 120.500 -0.081 0.000 2.062 193 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 193 R C 1.476 177.574 176.300 -0.336 0.000 1.136 193 R CA 1.895 57.834 56.100 -0.268 0.000 0.948 193 R CB -0.426 29.630 30.300 -0.407 0.000 0.845 193 R HN 0.288 nan 8.270 nan 0.000 0.430 194 W N -0.440 120.785 121.300 -0.125 0.000 3.003 194 W HA 0.325 4.984 4.660 -0.002 0.000 0.257 194 W C 0.267 176.962 176.519 0.293 0.000 1.308 194 W CA 0.116 57.503 57.345 0.070 0.000 1.529 194 W CB 0.609 30.094 29.460 0.042 0.000 1.115 194 W HN 0.131 nan 8.180 nan 0.000 0.659 195 A N 0.745 123.769 122.820 0.339 0.000 3.030 195 A HA 0.353 4.673 4.320 -0.001 0.000 0.335 195 A C -1.966 175.722 177.584 0.173 0.000 1.089 195 A CA -0.953 51.268 52.037 0.307 0.000 0.807 195 A CB 0.288 19.430 19.000 0.237 0.000 1.099 195 A HN -0.143 nan 8.150 nan 0.000 0.474 196 P HA -0.081 nan 4.420 nan 0.000 0.234 196 P C 1.348 178.703 177.300 0.091 0.000 1.167 196 P CA 1.561 64.707 63.100 0.077 0.000 0.763 196 P CB -0.177 31.547 31.700 0.040 0.000 0.835 197 T N -3.807 110.824 114.554 0.129 0.000 3.100 197 T HA 0.111 4.461 4.350 -0.001 0.000 0.253 197 T C 0.851 175.591 174.700 0.066 0.000 1.118 197 T CA -0.121 62.035 62.100 0.094 0.000 1.058 197 T CB -0.727 68.203 68.868 0.104 0.000 0.953 197 T HN -0.035 nan 8.240 nan 0.000 0.515 198 L N 3.352 124.631 121.223 0.093 0.000 2.483 198 L HA 0.236 4.575 4.340 -0.001 0.000 0.276 198 L C 1.389 178.304 176.870 0.076 0.000 1.213 198 L CA -0.459 54.441 54.840 0.101 0.000 0.843 198 L CB 0.244 42.392 42.059 0.148 0.000 1.107 198 L HN 0.355 nan 8.230 nan 0.000 0.487 199 T N -1.686 112.910 114.554 0.070 0.000 2.788 199 T HA 0.048 4.397 4.350 -0.001 0.000 0.287 199 T C 0.911 175.649 174.700 0.064 0.000 1.007 199 T CA -0.541 61.592 62.100 0.054 0.000 1.005 199 T CB 1.314 70.207 68.868 0.042 0.000 1.012 199 T HN 0.668 nan 8.240 nan 0.000 0.530 200 E N 1.028 121.256 120.200 0.047 0.000 2.058 200 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 200 E C 2.274 178.899 176.600 0.041 0.000 0.997 200 E CA 1.909 58.335 56.400 0.043 0.000 0.801 200 E CB -0.941 28.775 29.700 0.028 0.000 0.746 200 E HN 0.805 nan 8.360 nan 0.000 0.450 201 A N 0.491 123.332 122.820 0.035 0.000 1.902 201 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 201 A C 2.057 179.658 177.584 0.029 0.000 1.181 201 A CA 1.754 53.806 52.037 0.025 0.000 0.623 201 A CB -0.614 18.403 19.000 0.028 0.000 0.818 201 A HN 0.377 nan 8.150 nan 0.000 0.443 202 E N -0.182 120.066 120.200 0.080 0.000 2.051 202 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 202 E C 2.312 178.972 176.600 0.100 0.000 0.991 202 E CA 1.024 57.503 56.400 0.132 0.000 0.799 202 E CB -0.318 29.508 29.700 0.211 0.000 0.748 202 E HN 0.616 nan 8.360 nan 0.000 0.449 203 A N 1.438 124.354 122.820 0.159 0.000 1.933 203 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 203 A C 2.327 179.992 177.584 0.135 0.000 1.175 203 A CA 1.953 54.124 52.037 0.223 0.000 0.628 203 A CB -0.736 18.357 19.000 0.156 0.000 0.814 203 A HN 0.342 nan 8.150 nan 0.000 0.444 204 S N 0.170 115.889 115.700 0.032 0.000 2.399 204 S HA 0.020 4.490 4.470 -0.001 0.000 0.231 204 S C 2.001 176.538 174.600 -0.106 0.000 1.022 204 S CA 1.320 59.507 58.200 -0.021 0.000 0.983 204 S CB -0.608 62.568 63.200 -0.039 0.000 0.803 204 S HN 0.937 nan 8.310 nan 0.000 0.480 205 A N 0.272 122.930 122.820 -0.271 0.000 2.015 205 A HA 0.085 4.404 4.320 -0.001 0.000 0.219 205 A C 1.839 179.229 177.584 -0.323 0.000 1.163 205 A CA 1.095 52.811 52.037 -0.536 0.000 0.646 205 A CB -0.917 17.223 19.000 -1.433 0.000 0.806 205 A HN 0.653 nan 8.150 nan 0.000 0.448 206 Y N -0.653 119.646 120.300 -0.001 0.000 2.457 206 Y HA 0.168 4.718 4.550 -0.000 0.000 0.292 206 Y C 2.624 178.645 175.900 0.203 0.000 1.125 206 Y CA 0.353 58.581 58.100 0.212 0.000 1.254 206 Y CB -0.304 38.263 38.460 0.179 0.000 1.012 206 Y HN 0.317 nan 8.280 nan 0.000 0.555 207 A N -0.197 122.744 122.820 0.201 0.000 2.021 207 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 207 A C 2.404 179.954 177.584 -0.056 0.000 1.163 207 A CA 0.970 53.089 52.037 0.136 0.000 0.676 207 A CB -0.885 18.153 19.000 0.063 0.000 0.818 207 A HN 0.323 nan 8.150 nan 0.000 0.453 208 A N 0.985 123.684 122.820 -0.202 0.000 1.927 208 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 208 A C 0.048 177.180 177.584 -0.753 0.000 1.185 208 A CA 2.081 53.837 52.037 -0.468 0.000 0.639 208 A CB -1.724 16.994 19.000 -0.470 0.000 0.820 208 A HN 0.454 nan 8.150 nan 0.000 0.451 209 P HA -0.032 nan 4.420 nan 0.000 0.228 209 P C -0.300 176.292 177.300 -1.180 0.000 1.151 209 P CA 0.804 63.236 63.100 -1.112 0.000 0.770 209 P CB -0.050 30.746 31.700 -1.507 0.000 0.786 210 F N -1.566 118.151 119.950 -0.389 0.000 2.564 210 F HA 0.360 4.887 4.527 -0.001 0.000 0.368 210 F C -1.715 173.828 175.800 -0.429 0.000 1.127 210 F CA -2.488 55.291 58.000 -0.368 0.000 1.170 210 F CB 0.928 39.818 39.000 -0.183 0.000 1.397 210 F HN -0.158 nan 8.300 nan 0.000 0.493 211 P HA -0.097 nan 4.420 nan 0.000 0.216 211 P C -0.379 176.850 177.300 -0.120 0.000 1.150 211 P CA 1.560 64.424 63.100 -0.394 0.000 0.837 211 P CB 0.205 31.574 31.700 -0.552 0.000 0.786 212 D N -5.756 114.670 120.400 0.044 0.000 2.768 212 D HA 0.101 4.740 4.640 -0.001 0.000 0.327 212 D C 0.421 176.828 176.300 0.178 0.000 1.302 212 D CA -0.560 53.514 54.000 0.123 0.000 0.897 212 D CB -0.488 40.388 40.800 0.127 0.000 1.420 212 D HN -0.429 nan 8.370 nan 0.000 0.494 213 T N -0.768 113.832 114.554 0.078 0.000 2.929 213 T HA -0.091 4.258 4.350 -0.001 0.000 0.271 213 T C 1.650 176.367 174.700 0.028 0.000 1.085 213 T CA 1.943 64.052 62.100 0.016 0.000 1.125 213 T CB -0.487 68.364 68.868 -0.027 0.000 0.874 213 T HN 0.532 nan 8.240 nan 0.000 0.494 214 S N 0.177 115.910 115.700 0.056 0.000 2.474 214 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 214 S C 1.435 175.983 174.600 -0.087 0.000 0.997 214 S CA 0.618 58.786 58.200 -0.052 0.000 0.949 214 S CB -0.633 62.485 63.200 -0.138 0.000 0.766 214 S HN 0.600 nan 8.310 nan 0.000 0.517 215 Y N 1.500 121.812 120.300 0.020 0.000 2.490 215 Y HA 0.342 4.892 4.550 -0.001 0.000 0.281 215 Y C 2.071 178.024 175.900 0.087 0.000 1.174 215 Y CA -0.009 58.145 58.100 0.090 0.000 1.295 215 Y CB -0.113 38.446 38.460 0.165 0.000 1.062 215 Y HN 0.396 nan 8.280 nan 0.000 0.522 216 Q N -0.724 119.093 119.800 0.029 0.000 2.188 216 Q HA 0.278 4.618 4.340 -0.001 0.000 0.212 216 Q C 1.902 177.726 176.000 -0.294 0.000 0.846 216 Q CA 0.193 55.835 55.803 -0.267 0.000 0.989 216 Q CB 0.555 29.075 28.738 -0.363 0.000 1.114 216 Q HN 0.435 nan 8.270 nan 0.000 0.488 217 A N 0.614 123.312 122.820 -0.203 0.000 1.933 217 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 217 A C 2.103 179.333 177.584 -0.590 0.000 1.175 217 A CA 1.722 53.621 52.037 -0.229 0.000 0.628 217 A CB -0.802 18.195 19.000 -0.006 0.000 0.814 217 A HN 0.484 nan 8.150 nan 0.000 0.444 218 G N -0.617 107.577 108.800 -1.010 0.000 2.408 218 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.217 218 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.217 218 G C 1.483 175.961 174.900 -0.704 0.000 1.150 218 G CA 1.138 45.296 45.100 -1.569 0.000 0.776 218 G HN 0.304 nan 8.290 nan 0.000 0.542 219 V N 0.765 120.336 119.914 -0.572 0.000 2.343 219 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 219 V C 2.921 178.894 176.094 -0.202 0.000 1.051 219 V CA 2.042 64.183 62.300 -0.265 0.000 1.036 219 V CB -0.458 31.048 31.823 -0.528 0.000 0.654 219 V HN 0.329 nan 8.190 nan 0.000 0.451 220 R N -0.047 120.292 120.500 -0.267 0.000 2.115 220 R HA -0.147 4.192 4.340 -0.001 0.000 0.230 220 R C 2.346 178.594 176.300 -0.086 0.000 1.111 220 R CA 1.245 57.244 56.100 -0.168 0.000 0.976 220 R CB -0.247 29.956 30.300 -0.162 0.000 0.870 220 R HN 0.312 nan 8.270 nan 0.000 0.445 221 K N 0.303 120.607 120.400 -0.159 0.000 2.167 221 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 221 K C 1.564 178.206 176.600 0.070 0.000 1.052 221 K CA 0.980 57.222 56.287 -0.074 0.000 0.956 221 K CB -0.189 32.210 32.500 -0.168 0.000 0.735 221 K HN -0.087 nan 8.250 nan 0.000 0.451 222 F N 1.744 121.664 119.950 -0.049 0.000 2.065 222 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 222 F C -0.861 175.165 175.800 0.377 0.000 1.112 222 F CA 1.050 58.997 58.000 -0.088 0.000 1.212 222 F CB -1.439 37.402 39.000 -0.266 0.000 0.975 222 F HN 0.146 nan 8.300 nan 0.000 0.476 223 P HA -0.144 nan 4.420 nan 0.000 0.221 223 P C 1.226 178.904 177.300 0.631 0.000 1.150 223 P CA 1.641 65.200 63.100 0.765 0.000 0.800 223 P CB -0.160 31.840 31.700 0.501 0.000 0.787 224 K N -0.468 120.174 120.400 0.403 0.000 2.097 224 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 224 K C 2.188 178.990 176.600 0.336 0.000 1.049 224 K CA 1.397 57.868 56.287 0.306 0.000 0.933 224 K CB -0.490 32.125 32.500 0.190 0.000 0.717 224 K HN 0.178 nan 8.250 nan 0.000 0.442 225 M N 0.327 120.189 119.600 0.436 0.000 2.394 225 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 225 M C 1.945 178.574 176.300 0.548 0.000 1.073 225 M CA 0.819 56.422 55.300 0.505 0.000 1.111 225 M CB 0.138 33.109 32.600 0.617 0.000 1.401 225 M HN -0.087 nan 8.290 nan 0.000 0.448 226 V N -0.023 120.235 119.914 0.572 0.000 2.453 226 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 226 V C 2.516 178.589 176.094 -0.035 0.000 1.048 226 V CA 1.899 64.300 62.300 0.169 0.000 1.049 226 V CB -0.997 30.858 31.823 0.054 0.000 0.672 226 V HN 0.490 nan 8.190 nan 0.000 0.457 227 A N -0.858 122.036 122.820 0.124 0.000 2.016 227 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 227 A C 1.228 178.843 177.584 0.053 0.000 1.162 227 A CA 0.652 52.729 52.037 0.067 0.000 0.662 227 A CB -0.076 19.053 19.000 0.216 0.000 0.812 227 A HN 0.610 nan 8.150 nan 0.000 0.450 228 Q N 0.105 119.968 119.800 0.104 0.000 2.490 228 Q HA 0.388 4.727 4.340 -0.001 0.000 0.255 228 Q C -1.255 174.807 176.000 0.104 0.000 0.997 228 Q CA -0.124 55.731 55.803 0.087 0.000 0.709 228 Q CB 1.727 30.529 28.738 0.106 0.000 1.255 228 Q HN 0.390 nan 8.270 nan 0.000 0.486 229 R N 1.871 122.401 120.500 0.051 0.000 2.207 229 R HA 0.181 4.520 4.340 -0.001 0.000 0.334 229 R C -0.308 176.007 176.300 0.025 0.000 1.013 229 R CA -0.724 55.397 56.100 0.035 0.000 0.858 229 R CB 0.561 30.833 30.300 -0.047 0.000 1.094 229 R HN 0.572 nan 8.270 nan 0.000 0.457 230 D N 1.646 122.077 120.400 0.052 0.000 2.384 230 D HA -0.081 4.558 4.640 -0.001 0.000 0.244 230 D C 0.810 177.112 176.300 0.004 0.000 1.251 230 D CA -0.467 53.560 54.000 0.044 0.000 0.961 230 D CB 0.733 41.586 40.800 0.087 0.000 1.116 230 D HN 0.267 nan 8.370 nan 0.000 0.484 231 Q N 0.366 120.175 119.800 0.015 0.000 2.119 231 Q HA 0.047 4.386 4.340 -0.001 0.000 0.201 231 Q C 0.731 176.728 176.000 -0.004 0.000 0.972 231 Q CA 1.332 57.136 55.803 0.001 0.000 0.847 231 Q CB -0.584 28.162 28.738 0.013 0.000 0.903 231 Q HN 0.643 nan 8.270 nan 0.000 0.433 235 D N 2.036 122.405 120.400 -0.053 0.000 2.097 235 D HA -0.008 4.632 4.640 -0.001 0.000 0.197 235 D C 2.122 178.425 176.300 0.005 0.000 0.984 235 D CA 1.582 55.575 54.000 -0.011 0.000 0.826 235 D CB 0.038 40.843 40.800 0.008 0.000 0.973 235 D HN 0.353 nan 8.370 nan 0.000 0.460 236 I N 0.775 121.348 120.570 0.004 0.000 2.226 236 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 236 I C 2.284 178.436 176.117 0.058 0.000 1.100 236 I CA 0.888 62.225 61.300 0.062 0.000 1.374 236 I CB -0.124 37.973 38.000 0.162 0.000 1.057 236 I HN -0.108 nan 8.210 nan 0.000 0.413 237 S N -0.029 115.664 115.700 -0.013 0.000 2.383 237 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 237 S C 2.046 176.685 174.600 0.065 0.000 1.026 237 S CA 1.818 60.031 58.200 0.023 0.000 0.981 237 S CB -0.335 62.817 63.200 -0.080 0.000 0.818 237 S HN 0.463 nan 8.310 nan 0.000 0.472 238 T N 1.662 116.238 114.554 0.038 0.000 2.777 238 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 238 T C 1.788 176.534 174.700 0.078 0.000 1.040 238 T CA 1.251 63.385 62.100 0.056 0.000 1.141 238 T CB -0.242 68.642 68.868 0.027 0.000 0.868 238 T HN 0.534 nan 8.240 nan 0.000 0.444 239 E N 0.976 121.217 120.200 0.069 0.000 2.077 239 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 239 E C 2.354 179.019 176.600 0.109 0.000 0.989 239 E CA 1.035 57.480 56.400 0.076 0.000 0.800 239 E CB -0.203 29.531 29.700 0.057 0.000 0.746 239 E HN 0.479 nan 8.360 nan 0.000 0.452 240 A N 0.986 123.881 122.820 0.126 0.000 1.933 240 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 240 A C 2.131 179.909 177.584 0.323 0.000 1.175 240 A CA 1.202 53.350 52.037 0.184 0.000 0.628 240 A CB -0.597 18.539 19.000 0.227 0.000 0.814 240 A HN 0.340 nan 8.150 nan 0.000 0.444 241 I N -0.652 120.082 120.570 0.273 0.000 2.163 241 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 241 I C 2.833 179.085 176.117 0.225 0.000 1.085 241 I CA 1.678 63.144 61.300 0.277 0.000 1.347 241 I CB -0.368 37.746 38.000 0.191 0.000 1.044 241 I HN 0.422 nan 8.210 nan 0.000 0.408 242 S N 0.584 116.378 115.700 0.156 0.000 2.382 242 S HA -0.230 4.239 4.470 -0.001 0.000 0.228 242 S C 2.051 176.702 174.600 0.084 0.000 1.027 242 S CA 1.285 59.549 58.200 0.107 0.000 0.991 242 S CB -0.481 62.768 63.200 0.081 0.000 0.823 242 S HN 0.437 nan 8.310 nan 0.000 0.469 243 F N 0.719 120.637 119.950 -0.053 0.000 2.069 243 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 243 F C 1.693 177.397 175.800 -0.161 0.000 1.113 243 F CA 2.001 59.888 58.000 -0.189 0.000 1.214 243 F CB -0.710 38.043 39.000 -0.411 0.000 0.978 243 F HN 0.327 nan 8.300 nan 0.000 0.474 244 W N 0.483 121.802 121.300 0.032 0.000 2.402 244 W HA -0.114 4.546 4.660 -0.001 0.000 0.286 244 W C 2.709 179.209 176.519 -0.031 0.000 1.221 244 W CA 1.268 58.579 57.345 -0.057 0.000 1.257 244 W CB -0.608 28.853 29.460 0.002 0.000 1.120 244 W HN 0.122 nan 8.180 nan 0.000 0.551 245 Q N -0.074 119.834 119.800 0.179 0.000 2.096 245 Q HA -0.128 4.212 4.340 -0.001 0.000 0.197 245 Q C 1.545 177.572 176.000 0.044 0.000 0.964 245 Q CA 1.206 57.082 55.803 0.121 0.000 0.838 245 Q CB 0.001 28.803 28.738 0.105 0.000 0.906 245 Q HN 0.228 nan 8.270 nan 0.000 0.444 246 N N -0.713 117.970 118.700 -0.029 0.000 2.332 246 N HA 0.015 4.754 4.740 -0.001 0.000 0.190 246 N C 0.160 175.596 175.510 -0.123 0.000 1.117 246 N CA 0.471 53.490 53.050 -0.052 0.000 0.883 246 N CB 0.714 39.185 38.487 -0.027 0.000 1.089 246 N HN 0.173 nan 8.380 nan 0.000 0.480 247 D N -0.837 119.395 120.400 -0.280 0.000 2.470 247 D HA -0.007 4.632 4.640 -0.001 0.000 0.238 247 D C 0.320 176.357 176.300 -0.438 0.000 1.054 247 D CA -0.149 53.633 54.000 -0.364 0.000 0.896 247 D CB 0.677 41.235 40.800 -0.404 0.000 1.118 247 D HN 0.196 nan 8.370 nan 0.000 0.497 248 W N 2.479 123.276 121.300 -0.839 0.000 2.253 248 W HA 0.094 4.754 4.660 -0.001 0.000 0.322 248 W C 0.014 176.423 176.519 -0.183 0.000 1.342 248 W CA 0.147 57.160 57.345 -0.553 0.000 1.218 248 W CB 0.576 29.801 29.460 -0.391 0.000 1.205 248 W HN -0.175 nan 8.180 nan 0.000 0.551 249 N N 4.000 122.250 118.700 -0.750 0.000 2.232 249 N HA 0.090 4.830 4.740 -0.001 0.000 0.240 249 N C 0.389 175.374 175.510 -0.876 0.000 1.307 249 N CA -0.111 52.559 53.050 -0.633 0.000 0.859 249 N CB 1.181 39.467 38.487 -0.334 0.000 1.260 249 N HN 0.444 nan 8.380 nan 0.000 0.501 250 G N 0.288 108.013 108.800 -1.791 0.000 2.547 250 G HA2 0.299 4.258 3.960 -0.001 0.000 0.291 250 G HA3 0.299 4.258 3.960 -0.001 0.000 0.291 250 G C -0.067 174.578 174.900 -0.424 0.000 1.211 250 G CA -0.235 44.141 45.100 -1.206 0.000 0.950 250 G HN 0.076 nan 8.290 nan 0.000 0.504 251 Q N -0.487 119.255 119.800 -0.097 0.000 2.332 251 Q HA 0.412 4.751 4.340 -0.001 0.000 0.263 251 Q C -0.424 175.874 176.000 0.497 0.000 0.979 251 Q CA 0.443 56.348 55.803 0.171 0.000 0.885 251 Q CB 1.004 29.752 28.738 0.017 0.000 1.218 251 Q HN 0.382 nan 8.270 nan 0.000 0.405 252 T N 2.149 117.094 114.554 0.651 0.000 2.912 252 T HA 0.577 4.926 4.350 -0.001 0.000 0.299 252 T C -1.544 173.487 174.700 0.551 0.000 1.052 252 T CA -0.567 61.912 62.100 0.632 0.000 0.996 252 T CB 0.794 69.966 68.868 0.507 0.000 1.070 252 T HN 0.418 nan 8.240 nan 0.000 0.465 253 F N 3.229 123.316 119.950 0.227 0.000 2.557 253 F HA 0.730 5.256 4.527 -0.001 0.000 0.316 253 F C -0.974 174.782 175.800 -0.073 0.000 1.141 253 F CA -1.058 56.892 58.000 -0.082 0.000 0.922 253 F CB 1.680 40.519 39.000 -0.269 0.000 1.194 253 F HN 0.541 nan 8.300 nan 0.000 0.443 254 M N 5.829 124.977 119.600 -0.754 0.000 2.383 254 M HA 0.848 5.327 4.480 -0.001 0.000 0.325 254 M C -1.770 174.080 176.300 -0.749 0.000 1.092 254 M CA -0.466 54.501 55.300 -0.556 0.000 0.961 254 M CB 1.704 34.055 32.600 -0.415 0.000 1.672 254 M HN 0.775 nan 8.290 nan 0.000 0.438 255 A N 5.807 128.384 122.820 -0.404 0.000 2.374 255 A HA 0.776 5.096 4.320 -0.001 0.000 0.305 255 A C -1.393 176.060 177.584 -0.219 0.000 1.053 255 A CA -0.698 51.171 52.037 -0.281 0.000 0.726 255 A CB 1.049 20.005 19.000 -0.072 0.000 1.229 255 A HN 0.887 nan 8.150 nan 0.000 0.431 256 I N 2.173 122.613 120.570 -0.217 0.000 2.362 256 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 256 I C 0.908 176.927 176.117 -0.164 0.000 0.994 256 I CA -0.635 60.543 61.300 -0.204 0.000 1.158 256 I CB 2.110 39.972 38.000 -0.228 0.000 1.315 256 I HN 0.755 nan 8.210 nan 0.000 0.451 257 G N 6.747 115.451 108.800 -0.160 0.000 2.439 257 G HA2 0.182 4.141 3.960 -0.001 0.000 0.298 257 G HA3 0.182 4.141 3.960 -0.001 0.000 0.298 257 G C 0.909 175.733 174.900 -0.126 0.000 1.044 257 G CA -0.453 44.552 45.100 -0.158 0.000 1.168 257 G HN 0.536 nan 8.290 nan 0.000 0.433 258 M N 1.753 121.278 119.600 -0.125 0.000 2.460 258 M HA 0.011 4.490 4.480 -0.001 0.000 0.263 258 M C 1.945 178.214 176.300 -0.052 0.000 1.071 258 M CA 1.113 56.366 55.300 -0.077 0.000 1.096 258 M CB -0.400 32.159 32.600 -0.068 0.000 1.408 258 M HN 0.473 nan 8.290 nan 0.000 0.463 259 K N -0.079 120.286 120.400 -0.058 0.000 2.404 259 K HA 0.008 4.327 4.320 -0.001 0.000 0.194 259 K C 0.148 176.759 176.600 0.018 0.000 1.023 259 K CA -0.142 56.133 56.287 -0.020 0.000 1.094 259 K CB 0.111 32.598 32.500 -0.022 0.000 0.841 259 K HN 0.120 nan 8.250 nan 0.000 0.523 260 D N 1.881 122.287 120.400 0.010 0.000 2.383 260 D HA -0.002 4.637 4.640 -0.001 0.000 0.252 260 D C 0.382 176.708 176.300 0.043 0.000 1.166 260 D CA 0.415 54.442 54.000 0.045 0.000 0.879 260 D CB 0.981 41.783 40.800 0.004 0.000 1.164 260 D HN -0.060 nan 8.370 nan 0.000 0.462 261 K N 2.805 123.264 120.400 0.099 0.000 2.459 261 K HA 0.016 4.336 4.320 -0.001 0.000 0.193 261 K C 0.985 177.626 176.600 0.068 0.000 1.030 261 K CA 0.185 56.537 56.287 0.109 0.000 1.026 261 K CB 0.487 33.104 32.500 0.196 0.000 0.809 261 K HN 0.314 nan 8.250 nan 0.000 0.504 262 L N -0.321 120.870 121.223 -0.054 0.000 2.296 262 L HA 0.094 4.434 4.340 -0.001 0.000 0.193 262 L C 1.108 177.767 176.870 -0.352 0.000 1.123 262 L CA 1.172 55.884 54.840 -0.214 0.000 0.805 262 L CB -0.014 41.719 42.059 -0.542 0.000 1.004 262 L HN -0.006 nan 8.230 nan 0.000 0.478 263 L N -0.262 120.779 121.223 -0.304 0.000 3.096 263 L HA 0.423 4.762 4.340 -0.001 0.000 0.272 263 L C 0.616 177.365 176.870 -0.202 0.000 1.311 263 L CA -0.496 54.139 54.840 -0.342 0.000 0.943 263 L CB -0.170 41.662 42.059 -0.377 0.000 1.348 263 L HN 0.200 nan 8.230 nan 0.000 0.562 264 G N 0.492 109.217 108.800 -0.125 0.000 2.546 264 G HA2 0.209 4.168 3.960 -0.001 0.000 0.239 264 G HA3 0.209 4.168 3.960 -0.001 0.000 0.239 264 G C -1.664 173.203 174.900 -0.055 0.000 1.476 264 G CA -0.622 44.428 45.100 -0.083 0.000 1.064 264 G HN 0.063 nan 8.290 nan 0.000 0.561 265 P HA -0.113 nan 4.420 nan 0.000 0.217 265 P C 1.084 178.485 177.300 0.169 0.000 1.151 265 P CA 1.448 64.630 63.100 0.136 0.000 0.849 265 P CB 0.103 31.944 31.700 0.235 0.000 0.787 266 D N -1.392 119.066 120.400 0.098 0.000 2.158 266 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 266 D C 1.821 178.192 176.300 0.119 0.000 0.995 266 D CA 1.066 55.124 54.000 0.097 0.000 0.846 266 D CB -0.495 40.353 40.800 0.080 0.000 0.941 266 D HN 0.065 nan 8.370 nan 0.000 0.456 267 V N 0.013 119.980 119.914 0.088 0.000 2.949 267 V HA -0.011 4.108 4.120 -0.001 0.000 0.245 267 V C 2.104 178.259 176.094 0.101 0.000 1.086 267 V CA 0.552 62.946 62.300 0.157 0.000 1.097 267 V CB 0.091 31.899 31.823 -0.026 0.000 0.762 267 V HN 0.145 nan 8.190 nan 0.000 0.470 268 M N -1.212 118.360 119.600 -0.047 0.000 2.288 268 M HA -0.023 4.456 4.480 -0.001 0.000 0.266 268 M C 2.187 178.369 176.300 -0.196 0.000 1.072 268 M CA 1.634 56.827 55.300 -0.179 0.000 1.132 268 M CB -0.835 31.587 32.600 -0.296 0.000 1.386 268 M HN 0.365 nan 8.290 nan 0.000 0.432 269 Y N 0.363 120.652 120.300 -0.017 0.000 2.200 269 Y HA -0.094 4.456 4.550 -0.001 0.000 0.290 269 Y C -0.298 175.609 175.900 0.012 0.000 1.137 269 Y CA 1.537 59.627 58.100 -0.015 0.000 1.163 269 Y CB -2.198 36.250 38.460 -0.020 0.000 0.988 269 Y HN 0.223 nan 8.280 nan 0.000 0.518 270 P HA -0.209 nan 4.420 nan 0.000 0.215 270 P C 1.767 179.168 177.300 0.169 0.000 1.153 270 P CA 1.613 64.791 63.100 0.130 0.000 0.853 270 P CB -0.027 31.715 31.700 0.070 0.000 0.788 271 M N -0.609 119.104 119.600 0.188 0.000 2.159 271 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 271 M C 2.077 178.361 176.300 -0.026 0.000 1.063 271 M CA 1.623 56.964 55.300 0.068 0.000 1.110 271 M CB -1.416 31.114 32.600 -0.118 0.000 1.374 271 M HN -0.031 nan 8.290 nan 0.000 0.411 272 K N 0.295 120.664 120.400 -0.051 0.000 2.063 272 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 272 K C 1.813 178.424 176.600 0.019 0.000 1.048 272 K CA 1.743 57.998 56.287 -0.053 0.000 0.928 272 K CB -0.042 32.413 32.500 -0.074 0.000 0.713 272 K HN 0.253 nan 8.250 nan 0.000 0.442 273 A N 1.254 124.106 122.820 0.054 0.000 1.969 273 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 273 A C 2.122 179.749 177.584 0.073 0.000 1.169 273 A CA 1.037 53.112 52.037 0.065 0.000 0.635 273 A CB -0.373 18.664 19.000 0.062 0.000 0.810 273 A HN 0.335 nan 8.150 nan 0.000 0.445 274 L N -0.664 120.607 121.223 0.079 0.000 2.313 274 L HA 0.117 4.456 4.340 -0.001 0.000 0.214 274 L C 0.129 177.083 176.870 0.139 0.000 1.119 274 L CA 0.244 55.150 54.840 0.110 0.000 0.809 274 L CB -0.235 41.906 42.059 0.137 0.000 0.933 274 L HN 0.253 nan 8.230 nan 0.000 0.449 275 I N 0.930 121.555 120.570 0.092 0.000 2.291 275 I HA 0.041 4.210 4.170 -0.001 0.000 0.290 275 I C 0.216 176.474 176.117 0.236 0.000 1.050 275 I CA -0.487 60.901 61.300 0.148 0.000 1.245 275 I CB 0.635 38.594 38.000 -0.069 0.000 1.405 275 I HN 0.051 nan 8.210 nan 0.000 0.478 276 N N 5.152 124.047 118.700 0.325 0.000 2.411 276 N HA 0.092 4.832 4.740 -0.001 0.000 0.261 276 N C 1.101 176.794 175.510 0.306 0.000 1.248 276 N CA 1.629 54.837 53.050 0.263 0.000 0.885 276 N CB 0.547 39.163 38.487 0.215 0.000 1.062 276 N HN 0.846 nan 8.380 nan 0.000 0.471 277 G N 2.201 111.115 108.800 0.190 0.000 2.179 277 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 277 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 277 G C 0.462 175.485 174.900 0.204 0.000 0.977 277 G CA 0.200 45.406 45.100 0.176 0.000 0.641 277 G HN 0.864 nan 8.290 nan 0.000 0.533 278 C N 3.753 123.165 119.300 0.186 0.000 2.648 278 C HA 0.563 5.023 4.460 -0.001 0.000 0.415 278 C C -0.351 174.683 174.990 0.073 0.000 1.366 278 C CA -1.003 58.089 59.018 0.124 0.000 1.756 278 C CB 0.109 27.874 27.740 0.042 0.000 2.549 278 C HN 0.519 nan 8.230 nan 0.000 0.597 279 P HA 0.164 nan 4.420 nan 0.000 0.277 279 P C -0.664 176.604 177.300 -0.052 0.000 1.271 279 P CA -0.258 62.861 63.100 0.032 0.000 0.795 279 P CB 0.349 32.085 31.700 0.059 0.000 1.101 280 E N 1.362 121.550 120.200 -0.020 0.000 2.568 280 E HA -0.008 4.342 4.350 -0.001 0.000 0.262 280 E C -1.690 174.811 176.600 -0.165 0.000 0.961 280 E CA -1.081 55.296 56.400 -0.038 0.000 0.945 280 E CB -0.132 29.576 29.700 0.013 0.000 0.924 280 E HN 0.255 nan 8.360 nan 0.000 0.467 281 P HA 0.021 nan 4.420 nan 0.000 0.275 281 P C -0.610 176.523 177.300 -0.278 0.000 1.228 281 P CA -0.412 62.479 63.100 -0.348 0.000 0.786 281 P CB 0.598 32.056 31.700 -0.403 0.000 0.927 282 L N 2.495 123.490 121.223 -0.380 0.000 2.369 282 L HA 0.173 4.512 4.340 -0.001 0.000 0.279 282 L C 0.128 176.903 176.870 -0.159 0.000 1.108 282 L CA 0.339 55.057 54.840 -0.202 0.000 0.852 282 L CB -0.505 41.474 42.059 -0.134 0.000 1.169 282 L HN 0.285 nan 8.230 nan 0.000 0.452 283 E N 6.346 126.489 120.200 -0.094 0.000 2.167 283 E HA 0.331 4.680 4.350 -0.001 0.000 0.284 283 E C -0.754 175.802 176.600 -0.074 0.000 1.016 283 E CA -0.136 56.214 56.400 -0.083 0.000 0.817 283 E CB 1.248 30.925 29.700 -0.039 0.000 1.080 283 E HN 0.572 nan 8.360 nan 0.000 0.397 284 I N 3.220 123.725 120.570 -0.108 0.000 2.337 284 I HA 0.150 4.320 4.170 -0.001 0.000 0.285 284 I C 1.127 177.124 176.117 -0.200 0.000 1.041 284 I CA -0.262 60.951 61.300 -0.145 0.000 1.199 284 I CB 1.262 39.157 38.000 -0.174 0.000 1.370 284 I HN 0.661 nan 8.210 nan 0.000 0.470 285 A N 4.216 126.949 122.820 -0.144 0.000 1.933 285 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 285 A C 1.628 179.105 177.584 -0.179 0.000 1.175 285 A CA 1.632 53.597 52.037 -0.120 0.000 0.628 285 A CB -0.198 18.765 19.000 -0.061 0.000 0.814 285 A HN 0.667 nan 8.150 nan 0.000 0.444 286 D N -0.621 119.605 120.400 -0.291 0.000 2.350 286 D HA 0.321 4.960 4.640 -0.001 0.000 0.213 286 D C 0.652 176.567 176.300 -0.642 0.000 1.031 286 D CA 0.727 54.533 54.000 -0.323 0.000 0.861 286 D CB 0.052 40.787 40.800 -0.108 0.000 0.926 286 D HN 0.407 nan 8.370 nan 0.000 0.520 287 A N 0.417 122.702 122.820 -0.893 0.000 2.354 287 A HA 0.594 4.913 4.320 -0.001 0.000 0.269 287 A C 0.991 178.433 177.584 -0.237 0.000 1.109 287 A CA -0.049 51.517 52.037 -0.785 0.000 0.800 287 A CB 0.821 19.427 19.000 -0.658 0.000 1.045 287 A HN 0.146 nan 8.150 nan 0.000 0.489 288 G N -0.488 108.293 108.800 -0.030 0.000 2.773 288 G HA2 0.312 4.271 3.960 -0.001 0.000 0.186 288 G HA3 0.312 4.271 3.960 -0.001 0.000 0.186 288 G C 0.817 175.743 174.900 0.044 0.000 1.411 288 G CA 0.499 45.636 45.100 0.061 0.000 1.054 288 G HN 0.942 nan 8.290 nan 0.000 0.579 289 H N -0.718 118.326 119.070 -0.043 0.000 2.352 289 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 289 H C 0.574 175.700 175.328 -0.338 0.000 1.097 289 H CA 1.055 56.934 56.048 -0.283 0.000 1.311 289 H CB -0.251 29.238 29.762 -0.454 0.000 1.377 289 H HN 0.135 nan 8.280 nan 0.000 0.504 290 F N 0.735 120.745 119.950 0.101 0.000 2.605 290 F HA 0.147 4.674 4.527 -0.000 0.000 0.352 290 F C 1.112 176.943 175.800 0.051 0.000 1.236 290 F CA -0.362 57.664 58.000 0.043 0.000 1.267 290 F CB 0.252 39.342 39.000 0.150 0.000 1.632 290 F HN -0.045 nan 8.300 nan 0.000 0.639 291 V N 0.861 120.799 119.914 0.041 0.000 2.594 291 V HA -0.290 3.829 4.120 -0.001 0.000 0.253 291 V C 1.894 178.076 176.094 0.146 0.000 1.069 291 V CA 1.658 63.997 62.300 0.064 0.000 1.082 291 V CB -0.643 31.157 31.823 -0.039 0.000 0.680 291 V HN 0.551 nan 8.190 nan 0.000 0.469 292 Q N -0.168 119.683 119.800 0.085 0.000 2.364 292 Q HA -0.121 4.218 4.340 -0.001 0.000 0.207 292 Q C 2.063 178.103 176.000 0.068 0.000 0.970 292 Q CA 0.825 56.644 55.803 0.027 0.000 0.888 292 Q CB -0.260 28.369 28.738 -0.182 0.000 0.951 292 Q HN 0.561 nan 8.270 nan 0.000 0.469 293 E N -0.452 119.848 120.200 0.166 0.000 2.338 293 E HA -0.089 4.260 4.350 -0.001 0.000 0.197 293 E C 0.067 176.660 176.600 -0.011 0.000 1.007 293 E CA 0.703 57.168 56.400 0.109 0.000 0.849 293 E CB 0.093 29.902 29.700 0.182 0.000 0.774 293 E HN 0.400 nan 8.360 nan 0.000 0.506 294 F N -0.207 119.760 119.950 0.028 0.000 2.837 294 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 294 F C 1.787 177.586 175.800 -0.002 0.000 1.161 294 F CA -0.282 57.726 58.000 0.015 0.000 1.353 294 F CB 0.589 39.602 39.000 0.023 0.000 0.951 294 F HN -0.079 nan 8.300 nan 0.000 0.508 295 G N -0.582 108.269 108.800 0.085 0.000 2.623 295 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.214 295 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.214 295 G C 1.529 176.404 174.900 -0.041 0.000 1.138 295 G CA 0.224 45.346 45.100 0.036 0.000 0.794 295 G HN 0.418 nan 8.290 nan 0.000 0.535 296 E N 0.222 120.386 120.200 -0.061 0.000 2.058 296 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 296 E C 2.294 178.854 176.600 -0.068 0.000 0.997 296 E CA 1.386 57.727 56.400 -0.099 0.000 0.801 296 E CB -0.154 29.495 29.700 -0.085 0.000 0.746 296 E HN 0.616 nan 8.360 nan 0.000 0.450 297 Q N 0.196 119.998 119.800 0.003 0.000 2.050 297 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 297 Q C 2.226 178.247 176.000 0.036 0.000 0.980 297 Q CA 1.838 57.661 55.803 0.033 0.000 0.840 297 Q CB 0.078 28.872 28.738 0.094 0.000 0.898 297 Q HN 0.241 nan 8.270 nan 0.000 0.424 298 V N 1.356 121.313 119.914 0.073 0.000 2.287 298 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 298 V C 2.474 178.580 176.094 0.020 0.000 1.053 298 V CA 1.946 64.325 62.300 0.131 0.000 1.027 298 V CB -1.255 30.673 31.823 0.175 0.000 0.646 298 V HN 0.550 nan 8.190 nan 0.000 0.447 299 A N 0.001 122.769 122.820 -0.087 0.000 1.877 299 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 299 A C 2.443 179.940 177.584 -0.145 0.000 1.186 299 A CA 2.078 53.985 52.037 -0.216 0.000 0.620 299 A CB -0.586 17.952 19.000 -0.770 0.000 0.822 299 A HN 0.488 nan 8.150 nan 0.000 0.443 300 R N -0.570 119.842 120.500 -0.147 0.000 2.081 300 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 300 R C 1.799 178.017 176.300 -0.137 0.000 1.131 300 R CA 1.612 57.646 56.100 -0.110 0.000 0.960 300 R CB -0.206 30.047 30.300 -0.079 0.000 0.856 300 R HN 0.433 nan 8.270 nan 0.000 0.436 301 E N 0.486 120.585 120.200 -0.168 0.000 2.106 301 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 301 E C 1.871 178.048 176.600 -0.704 0.000 0.984 301 E CA 1.162 57.412 56.400 -0.250 0.000 0.806 301 E CB -0.263 29.414 29.700 -0.038 0.000 0.750 301 E HN 0.459 nan 8.360 nan 0.000 0.458 302 A N 1.353 123.568 122.820 -1.009 0.000 1.877 302 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 302 A C 2.404 179.510 177.584 -0.798 0.000 1.186 302 A CA 1.180 52.375 52.037 -1.404 0.000 0.620 302 A CB -0.788 17.765 19.000 -0.745 0.000 0.822 302 A HN 0.190 nan 8.150 nan 0.000 0.443 303 L N -0.774 120.300 121.223 -0.247 0.000 2.042 303 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 303 L C 2.617 179.475 176.870 -0.019 0.000 1.076 303 L CA 1.882 56.736 54.840 0.024 0.000 0.749 303 L CB -0.449 41.669 42.059 0.098 0.000 0.893 303 L HN 0.365 nan 8.230 nan 0.000 0.432 304 K N -1.098 119.246 120.400 -0.092 0.000 2.097 304 K HA -0.243 4.077 4.320 -0.001 0.000 0.206 304 K C 2.115 178.695 176.600 -0.034 0.000 1.049 304 K CA 1.559 57.821 56.287 -0.042 0.000 0.933 304 K CB -0.261 32.215 32.500 -0.039 0.000 0.717 304 K HN 0.283 nan 8.250 nan 0.000 0.442 305 H N -0.314 118.623 119.070 -0.222 0.000 2.357 305 H HA -0.100 4.456 4.556 -0.001 0.000 0.301 305 H C 1.564 176.915 175.328 0.037 0.000 1.082 305 H CA 1.745 57.716 56.048 -0.128 0.000 1.342 305 H CB 0.070 29.697 29.762 -0.225 0.000 1.389 305 H HN 0.060 nan 8.280 nan 0.000 0.511 306 F N 0.200 120.202 119.950 0.087 0.000 2.186 306 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 306 F C 2.691 178.492 175.800 0.002 0.000 1.090 306 F CA 0.885 58.921 58.000 0.060 0.000 1.307 306 F CB -1.261 37.799 39.000 0.100 0.000 1.019 306 F HN 0.309 nan 8.300 nan 0.000 0.489 307 A N 0.401 123.322 122.820 0.168 0.000 1.933 307 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 307 A C 2.080 179.685 177.584 0.035 0.000 1.175 307 A CA 1.677 53.766 52.037 0.087 0.000 0.628 307 A CB -0.853 18.186 19.000 0.064 0.000 0.814 307 A HN 0.542 nan 8.150 nan 0.000 0.444 308 E N -0.308 119.886 120.200 -0.009 0.000 2.489 308 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 308 E C 0.784 177.351 176.600 -0.056 0.000 1.057 308 E CA 1.135 57.510 56.400 -0.042 0.000 0.866 308 E CB -0.317 29.345 29.700 -0.065 0.000 0.916 308 E HN 0.536 nan 8.360 nan 0.000 0.500 309 T N -2.092 112.439 114.554 -0.039 0.000 3.200 309 T HA 0.236 4.585 4.350 -0.001 0.000 0.284 309 T C 0.254 174.962 174.700 0.012 0.000 1.009 309 T CA -0.599 61.490 62.100 -0.018 0.000 0.907 309 T CB 0.300 69.156 68.868 -0.019 0.000 1.120 309 T HN 0.019 nan 8.240 nan 0.000 0.534 310 E N 0.000 120.210 120.200 0.016 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.404 56.400 0.006 0.000 0.976 310 E CB 0.000 29.710 29.700 0.016 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440