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 1arb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVSGScNIDV VcPEGDGRRD IIRAVGAYSK SGTLAcTGSL VNNTANDRKM DATA SEQUENCE YFLTAHHcGM GTASTAASIV VYWNYQNSTc RAPNTPASGA NGDGSMSQTQ DATA SEQUENCE SGSTVKATYA TSDFTLLELN NAANPAFNLF WAGWDRRDQN YPGAIAIHHP DATA SEQUENCE NVAEKRISNS TSPTSFVAWG GGAGTTHLNV QWQPSGGVTE PGSSGSPIYS DATA SEQUENCE PEKRVLGQLH GGPSScSATG TNRSDQYGRV FTSWTGGGAA ASRLSDWLDP DATA SEQUENCE ASTGAQFIDG LDS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.220 3.960 0.434 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 V N 0.700 120.613 119.914 -0.002 0.000 2.735 2 V HA 0.876 5.256 4.120 0.434 0.000 0.310 2 V C 0.168 176.251 176.094 -0.018 0.000 1.061 2 V CA 0.027 62.319 62.300 -0.015 0.000 0.913 2 V CB 1.416 33.234 31.823 -0.007 0.000 1.005 2 V HN 1.574 nan 8.190 nan 0.000 0.428 3 S N 2.066 117.749 115.700 -0.028 0.000 2.688 3 S HA 0.781 5.511 4.470 0.434 0.000 0.275 3 S C 0.003 174.588 174.600 -0.024 0.000 1.175 3 S CA -0.300 57.886 58.200 -0.024 0.000 0.818 3 S CB 1.350 64.528 63.200 -0.036 0.000 1.157 3 S HN 1.339 nan 8.310 nan 0.000 0.482 4 G N 0.778 109.567 108.800 -0.017 0.000 2.414 4 G HA2 0.337 4.558 3.960 0.434 0.000 0.236 4 G HA3 0.337 4.558 3.960 0.434 0.000 0.236 4 G C 1.029 175.914 174.900 -0.025 0.000 1.293 4 G CA 0.084 45.175 45.100 -0.016 0.000 0.869 4 G HN 1.453 nan 8.290 nan 0.000 0.556 5 S N 0.119 115.806 115.700 -0.020 0.000 2.474 5 S HA -0.210 4.520 4.470 0.434 0.000 0.235 5 S C 2.287 176.872 174.600 -0.026 0.000 0.997 5 S CA 1.228 59.414 58.200 -0.024 0.000 0.949 5 S CB -0.849 62.340 63.200 -0.017 0.000 0.766 5 S HN 1.142 nan 8.310 nan 0.000 0.517 6 c N 0.923 119.509 118.600 -0.024 0.000 2.472 6 c HA 0.239 5.069 4.570 0.434 0.000 0.278 6 c C 0.944 175.010 174.090 -0.041 0.000 1.447 6 c CA -1.217 55.096 56.329 -0.025 0.000 1.773 6 c CB -2.395 40.103 42.510 -0.020 0.000 1.793 6 c HN 0.489 nan 8.230 nan 0.000 0.544 7 N N 0.835 119.505 118.700 -0.050 0.000 2.415 7 N HA 0.498 5.498 4.740 0.434 0.000 0.248 7 N C -0.709 174.759 175.510 -0.071 0.000 1.271 7 N CA 0.104 53.115 53.050 -0.066 0.000 0.913 7 N CB 0.468 38.909 38.487 -0.076 0.000 1.129 7 N HN 0.387 nan 8.380 nan 0.000 0.444 8 I N 0.836 121.357 120.570 -0.082 0.000 2.389 8 I HA 0.179 4.609 4.170 0.434 0.000 0.288 8 I C -0.523 175.533 176.117 -0.101 0.000 0.999 8 I CA -0.879 60.377 61.300 -0.073 0.000 1.129 8 I CB 1.283 39.253 38.000 -0.050 0.000 1.288 8 I HN 0.351 nan 8.210 nan 0.000 0.444 9 D N 4.824 125.168 120.400 -0.094 0.000 2.443 9 D HA -0.022 4.878 4.640 0.434 0.000 0.239 9 D C 1.472 177.715 176.300 -0.094 0.000 1.136 9 D CA 0.081 54.017 54.000 -0.107 0.000 0.879 9 D CB 1.868 42.617 40.800 -0.085 0.000 1.195 9 D HN 0.453 nan 8.370 nan 0.000 0.443 10 V N 1.206 121.055 119.914 -0.108 0.000 2.490 10 V HA -0.216 4.164 4.120 0.434 0.000 0.250 10 V C 1.984 178.043 176.094 -0.059 0.000 1.061 10 V CA 1.678 63.928 62.300 -0.083 0.000 1.064 10 V CB -1.085 30.685 31.823 -0.088 0.000 0.670 10 V HN 0.502 nan 8.190 nan 0.000 0.461 11 V N -2.017 117.866 119.914 -0.053 0.000 3.305 11 V HA 0.071 4.451 4.120 0.434 0.000 0.269 11 V C 1.564 177.638 176.094 -0.034 0.000 1.157 11 V CA -0.031 62.246 62.300 -0.037 0.000 1.157 11 V CB -2.127 29.679 31.823 -0.028 0.000 0.772 11 V HN 0.576 nan 8.190 nan 0.000 0.498 12 c N 0.972 119.549 118.600 -0.038 0.000 2.633 12 c HA 0.276 5.106 4.570 0.434 0.000 0.345 12 c C 0.039 174.114 174.090 -0.027 0.000 1.384 12 c CA -0.175 56.136 56.329 -0.030 0.000 2.418 12 c CB 0.549 43.039 42.510 -0.033 0.000 2.425 12 c HN 0.346 nan 8.230 nan 0.000 0.705 13 P HA -0.081 nan 4.420 nan 0.000 0.219 13 P C 0.918 178.208 177.300 -0.017 0.000 1.146 13 P CA 1.200 64.290 63.100 -0.017 0.000 0.808 13 P CB 0.044 31.736 31.700 -0.012 0.000 0.779 14 E N -0.811 119.379 120.200 -0.016 0.000 2.267 14 E HA -0.087 4.523 4.350 0.434 0.000 0.197 14 E C 2.103 178.692 176.600 -0.019 0.000 0.998 14 E CA 1.331 57.724 56.400 -0.012 0.000 0.830 14 E CB -1.280 28.416 29.700 -0.006 0.000 0.751 14 E HN 0.259 nan 8.360 nan 0.000 0.491 15 G N 0.311 109.093 108.800 -0.030 0.000 2.813 15 G HA2 -0.094 4.126 3.960 0.434 0.000 0.209 15 G HA3 -0.094 4.126 3.960 0.434 0.000 0.209 15 G C 0.005 174.876 174.900 -0.049 0.000 1.150 15 G CA -0.232 44.842 45.100 -0.042 0.000 0.785 15 G HN 0.097 nan 8.290 nan 0.000 0.535 16 D N 0.167 120.544 120.400 -0.038 0.000 2.455 16 D HA 0.373 5.274 4.640 0.434 0.000 0.241 16 D C 1.461 177.733 176.300 -0.046 0.000 1.138 16 D CA 1.297 55.274 54.000 -0.039 0.000 0.877 16 D CB 0.990 41.774 40.800 -0.027 0.000 1.187 16 D HN 0.217 nan 8.370 nan 0.000 0.451 17 G N 2.489 111.255 108.800 -0.056 0.000 2.225 17 G HA2 -0.367 3.853 3.960 0.434 0.000 0.254 17 G HA3 -0.367 3.853 3.960 0.434 0.000 0.254 17 G C 0.999 175.840 174.900 -0.098 0.000 0.988 17 G CA 0.145 45.206 45.100 -0.064 0.000 0.625 17 G HN 0.499 nan 8.290 nan 0.000 0.527 18 R N -0.158 120.274 120.500 -0.113 0.000 2.596 18 R HA 0.383 4.983 4.340 0.434 0.000 0.369 18 R C 1.978 178.161 176.300 -0.194 0.000 1.042 18 R CA -0.375 55.625 56.100 -0.167 0.000 1.120 18 R CB 0.114 30.331 30.300 -0.139 0.000 1.353 18 R HN 0.198 nan 8.270 nan 0.000 0.564 19 R N 0.997 121.395 120.500 -0.171 0.000 2.285 19 R HA -0.090 4.510 4.340 0.434 0.000 0.213 19 R C 0.465 176.620 176.300 -0.242 0.000 1.068 19 R CA 1.320 57.325 56.100 -0.158 0.000 1.004 19 R CB -0.003 30.233 30.300 -0.106 0.000 0.873 19 R HN 0.411 nan 8.270 nan 0.000 0.467 20 D N 0.988 121.139 120.400 -0.415 0.000 2.146 20 D HA -0.133 4.767 4.640 0.434 0.000 0.209 20 D C 2.028 177.818 176.300 -0.850 0.000 0.973 20 D CA 0.800 54.290 54.000 -0.851 0.000 0.860 20 D CB -0.869 39.159 40.800 -1.287 0.000 1.015 20 D HN 0.370 nan 8.370 nan 0.000 0.465 21 I N -1.201 118.990 120.570 -0.632 0.000 2.454 21 I HA -0.075 4.355 4.170 0.434 0.000 0.254 21 I C 2.386 178.425 176.117 -0.130 0.000 1.156 21 I CA 0.767 61.862 61.300 -0.341 0.000 1.433 21 I CB -0.512 37.091 38.000 -0.661 0.000 1.082 21 I HN -0.145 nan 8.210 nan 0.000 0.432 22 I N 1.368 121.856 120.570 -0.137 0.000 2.335 22 I HA -0.239 4.191 4.170 0.434 0.000 0.251 22 I C 2.517 178.668 176.117 0.057 0.000 1.129 22 I CA 1.495 62.781 61.300 -0.024 0.000 1.402 22 I CB -0.321 37.646 38.000 -0.055 0.000 1.069 22 I HN 0.216 nan 8.210 nan 0.000 0.424 23 R N 0.364 120.879 120.500 0.026 0.000 2.323 23 R HA 0.095 4.695 4.340 0.434 0.000 0.198 23 R C 1.829 178.205 176.300 0.126 0.000 0.988 23 R CA 0.609 56.754 56.100 0.076 0.000 1.041 23 R CB -0.041 30.278 30.300 0.032 0.000 0.926 23 R HN 0.300 nan 8.270 nan 0.000 0.476 24 A N 0.461 123.414 122.820 0.222 0.000 2.195 24 A HA 0.128 4.708 4.320 0.434 0.000 0.210 24 A C 0.762 178.599 177.584 0.421 0.000 1.165 24 A CA 0.064 52.263 52.037 0.270 0.000 0.806 24 A CB 0.635 19.872 19.000 0.395 0.000 0.847 24 A HN 0.007 nan 8.150 nan 0.000 0.482 25 V N 0.282 120.456 119.914 0.434 0.000 2.509 25 V HA 0.626 5.007 4.120 0.434 0.000 0.284 25 V C 0.599 177.090 176.094 0.662 0.000 1.047 25 V CA 0.159 62.754 62.300 0.491 0.000 0.952 25 V CB 1.200 33.233 31.823 0.350 0.000 0.988 25 V HN 0.406 nan 8.190 nan 0.000 0.469 26 G N 2.265 111.433 108.800 0.613 0.000 2.619 26 G HA2 0.745 4.966 3.960 0.434 0.000 0.296 26 G HA3 0.745 4.966 3.960 0.434 0.000 0.296 26 G C -0.899 174.149 174.900 0.246 0.000 1.334 26 G CA -0.314 44.982 45.100 0.327 0.000 0.934 26 G HN 1.026 nan 8.290 nan 0.000 0.476 27 A N -0.090 122.648 122.820 -0.136 0.000 2.295 27 A HA 0.924 5.505 4.320 0.434 0.000 0.318 27 A C -0.820 176.817 177.584 0.087 0.000 1.134 27 A CA -0.564 51.338 52.037 -0.225 0.000 0.827 27 A CB 0.709 19.368 19.000 -0.567 0.000 1.136 27 A HN 1.740 nan 8.150 nan 0.000 0.493 28 Y N -0.832 119.484 120.300 0.026 0.000 2.609 28 Y HA 0.700 5.515 4.550 0.443 0.000 0.336 28 Y C -0.240 175.699 175.900 0.066 0.000 1.129 28 Y CA -0.779 57.337 58.100 0.027 0.000 1.040 28 Y CB 0.798 39.225 38.460 -0.056 0.000 1.310 28 Y HN 0.754 nan 8.280 nan 0.000 0.460 29 S N 1.498 117.380 115.700 0.302 0.000 2.593 29 S HA 0.623 5.353 4.470 0.434 0.000 0.297 29 S C -1.022 173.703 174.600 0.208 0.000 1.112 29 S CA -1.011 57.301 58.200 0.187 0.000 1.043 29 S CB 1.915 65.216 63.200 0.169 0.000 1.054 29 S HN 0.853 nan 8.310 nan 0.000 0.516 30 K N 1.081 121.559 120.400 0.131 0.000 2.413 30 K HA 0.423 5.003 4.320 0.434 0.000 0.257 30 K C -0.499 176.124 176.600 0.040 0.000 0.946 30 K CA -0.415 55.930 56.287 0.096 0.000 0.823 30 K CB 0.819 33.382 32.500 0.106 0.000 1.109 30 K HN 0.815 nan 8.250 nan 0.000 0.427 31 S N 2.744 118.455 115.700 0.018 0.000 3.581 31 S HA -0.206 4.524 4.470 0.434 0.000 0.354 31 S C 0.884 175.488 174.600 0.008 0.000 1.059 31 S CA 1.062 59.265 58.200 0.005 0.000 1.060 31 S CB -1.747 61.453 63.200 0.001 0.000 0.908 31 S HN 1.257 nan 8.310 nan 0.000 0.475 32 G N -1.068 107.742 108.800 0.016 0.000 2.225 32 G HA2 -0.290 3.930 3.960 0.434 0.000 0.254 32 G HA3 -0.290 3.930 3.960 0.434 0.000 0.254 32 G C 0.040 174.952 174.900 0.020 0.000 0.988 32 G CA 0.347 45.459 45.100 0.019 0.000 0.625 32 G HN 0.990 nan 8.290 nan 0.000 0.527 33 T N 2.065 116.627 114.554 0.014 0.000 2.795 33 T HA 0.616 5.226 4.350 0.434 0.000 0.282 33 T C 0.667 175.361 174.700 -0.011 0.000 0.980 33 T CA -0.595 61.502 62.100 -0.005 0.000 1.012 33 T CB 1.831 70.693 68.868 -0.010 0.000 0.936 33 T HN 0.370 nan 8.240 nan 0.000 0.457 34 L N 2.408 123.604 121.223 -0.044 0.000 2.540 34 L HA 0.240 4.840 4.340 0.434 0.000 0.276 34 L C 1.093 177.907 176.870 -0.093 0.000 1.212 34 L CA 0.069 54.861 54.840 -0.079 0.000 0.893 34 L CB 0.302 42.284 42.059 -0.128 0.000 1.138 34 L HN 0.937 nan 8.230 nan 0.000 0.491 35 A N 2.126 124.843 122.820 -0.171 0.000 1.852 35 A HA 0.340 4.920 4.320 0.434 0.000 0.205 35 A C 0.332 177.728 177.584 -0.314 0.000 1.757 35 A CA 0.160 52.079 52.037 -0.197 0.000 1.088 35 A CB 0.344 19.260 19.000 -0.140 0.000 1.079 35 A HN 0.691 nan 8.150 nan 0.000 0.524 36 c N -2.413 115.791 118.600 -0.660 0.000 3.292 36 c HA 0.741 5.571 4.570 0.434 0.000 0.369 36 c C -0.361 173.371 174.090 -0.596 0.000 1.664 36 c CA -0.391 55.602 56.329 -0.561 0.000 1.204 36 c CB 1.427 43.626 42.510 -0.519 0.000 1.978 36 c HN 0.436 nan 8.230 nan 0.000 0.435 37 T N 0.178 114.617 114.554 -0.191 0.000 2.918 37 T HA 0.800 5.410 4.350 0.434 0.000 0.286 37 T C -0.010 174.821 174.700 0.218 0.000 1.026 37 T CA -0.153 62.000 62.100 0.087 0.000 1.031 37 T CB 1.743 70.733 68.868 0.202 0.000 1.046 37 T HN 1.157 nan 8.240 nan 0.000 0.479 38 G N 0.418 109.329 108.800 0.185 0.000 2.721 38 G HA2 0.726 4.946 3.960 0.434 0.000 0.296 38 G HA3 0.726 4.946 3.960 0.434 0.000 0.296 38 G C -1.324 173.254 174.900 -0.538 0.000 1.383 38 G CA -0.664 44.189 45.100 -0.412 0.000 0.788 38 G HN 1.038 nan 8.290 nan 0.000 0.500 39 S N -1.292 113.977 115.700 -0.718 0.000 2.565 39 S HA 0.647 5.378 4.470 0.434 0.000 0.269 39 S C -1.018 173.626 174.600 0.073 0.000 1.153 39 S CA -0.821 57.344 58.200 -0.059 0.000 0.835 39 S CB 1.236 64.528 63.200 0.154 0.000 1.122 39 S HN 0.675 nan 8.310 nan 0.000 0.462 40 L N 1.945 123.366 121.223 0.330 0.000 2.397 40 L HA 0.650 5.251 4.340 0.434 0.000 0.271 40 L C -0.181 176.890 176.870 0.335 0.000 1.148 40 L CA -0.778 54.251 54.840 0.314 0.000 0.825 40 L CB 1.226 43.261 42.059 -0.040 0.000 1.117 40 L HN 0.712 nan 8.230 nan 0.000 0.456 41 V N -0.227 119.959 119.914 0.453 0.000 2.735 41 V HA 0.432 4.813 4.120 0.434 0.000 0.310 41 V C -0.347 176.118 176.094 0.618 0.000 1.061 41 V CA -0.906 61.704 62.300 0.516 0.000 0.913 41 V CB 1.562 33.670 31.823 0.474 0.000 1.005 41 V HN 0.828 nan 8.190 nan 0.000 0.428 42 N N 2.505 121.526 118.700 0.534 0.000 2.381 42 N HA 0.363 5.363 4.740 0.434 0.000 0.254 42 N C -0.450 175.403 175.510 0.570 0.000 1.264 42 N CA -0.170 53.120 53.050 0.399 0.000 0.942 42 N CB 0.929 39.526 38.487 0.183 0.000 1.190 42 N HN 1.060 nan 8.380 nan 0.000 0.495 43 N N -2.289 116.665 118.700 0.424 0.000 2.509 43 N HA 0.162 5.162 4.740 0.434 0.000 0.280 43 N C 0.308 176.005 175.510 0.311 0.000 1.306 43 N CA -0.686 52.670 53.050 0.510 0.000 0.782 43 N CB 1.259 40.054 38.487 0.513 0.000 1.493 43 N HN 0.419 nan 8.380 nan 0.000 0.498 44 T N -3.825 110.934 114.554 0.341 0.000 3.051 44 T HA -0.016 4.595 4.350 0.434 0.000 0.269 44 T C 1.443 176.204 174.700 0.102 0.000 1.127 44 T CA 0.781 62.994 62.100 0.188 0.000 1.107 44 T CB -0.579 68.418 68.868 0.216 0.000 0.898 44 T HN 0.649 nan 8.240 nan 0.000 0.517 45 A N 1.654 124.537 122.820 0.105 0.000 2.208 45 A HA 0.184 4.764 4.320 0.434 0.000 0.209 45 A C 1.093 178.672 177.584 -0.008 0.000 1.161 45 A CA 0.075 52.138 52.037 0.043 0.000 0.782 45 A CB -0.514 18.517 19.000 0.052 0.000 0.816 45 A HN 0.566 nan 8.150 nan 0.000 0.477 46 N N 0.645 119.333 118.700 -0.020 0.000 2.714 46 N HA -0.176 4.824 4.740 0.434 0.000 0.252 46 N C -0.459 174.946 175.510 -0.175 0.000 1.014 46 N CA 1.254 54.244 53.050 -0.099 0.000 0.735 46 N CB -0.780 37.655 38.487 -0.087 0.000 0.924 46 N HN 0.880 nan 8.380 nan 0.000 0.540 47 D N -1.308 118.978 120.400 -0.191 0.000 2.440 47 D HA 0.110 5.010 4.640 0.434 0.000 0.216 47 D C 0.559 176.641 176.300 -0.364 0.000 1.150 47 D CA -0.263 53.601 54.000 -0.226 0.000 0.832 47 D CB 0.185 40.909 40.800 -0.127 0.000 0.992 47 D HN 0.304 nan 8.370 nan 0.000 0.502 48 R N -0.419 119.700 120.500 -0.634 0.000 3.875 48 R HA -0.181 4.419 4.340 0.434 0.000 0.321 48 R C -0.224 175.789 176.300 -0.479 0.000 1.196 48 R CA 0.725 56.191 56.100 -1.057 0.000 0.868 48 R CB -2.053 27.569 30.300 -1.129 0.000 1.333 48 R HN 0.273 nan 8.270 nan 0.000 0.522 49 K N 0.812 121.000 120.400 -0.353 0.000 2.518 49 K HA -0.003 4.577 4.320 0.434 0.000 0.276 49 K C 1.001 177.531 176.600 -0.118 0.000 0.974 49 K CA 0.383 56.461 56.287 -0.349 0.000 0.986 49 K CB 0.274 32.317 32.500 -0.761 0.000 0.901 49 K HN -0.000 nan 8.250 nan 0.000 0.497 50 M N 4.036 123.622 119.600 -0.024 0.000 3.709 50 M HA 0.074 4.814 4.480 0.434 0.000 0.202 50 M C -1.060 175.408 176.300 0.281 0.000 1.360 50 M CA -0.090 55.358 55.300 0.247 0.000 1.600 50 M CB -0.898 31.823 32.600 0.201 0.000 1.061 50 M HN 0.302 nan 8.290 nan 0.000 0.575 51 Y N 0.613 121.131 120.300 0.362 0.000 2.480 51 Y HA 0.189 4.999 4.550 0.433 0.000 0.341 51 Y C -0.230 175.894 175.900 0.373 0.000 1.031 51 Y CA -0.631 57.645 58.100 0.293 0.000 1.295 51 Y CB 0.011 38.632 38.460 0.268 0.000 1.162 51 Y HN 0.244 nan 8.280 nan 0.000 0.523 52 F N 5.822 125.952 119.950 0.299 0.000 2.382 52 F HA 0.442 5.229 4.527 0.433 0.000 0.361 52 F C -1.234 174.653 175.800 0.146 0.000 1.109 52 F CA -1.317 56.808 58.000 0.209 0.000 1.031 52 F CB 0.589 39.672 39.000 0.138 0.000 1.234 52 F HN 0.343 nan 8.300 nan 0.000 0.445 53 L N 5.891 127.063 121.223 -0.085 0.000 2.326 53 L HA 0.664 5.264 4.340 0.434 0.000 0.278 53 L C -0.146 176.606 176.870 -0.197 0.000 1.092 53 L CA 0.604 55.410 54.840 -0.057 0.000 0.810 53 L CB 1.312 43.381 42.059 0.017 0.000 1.153 53 L HN 0.728 nan 8.230 nan 0.000 0.439 54 T N 3.022 117.545 114.554 -0.052 0.000 2.647 54 T HA 0.796 5.406 4.350 0.434 0.000 0.295 54 T C -1.373 173.332 174.700 0.008 0.000 1.126 54 T CA -0.104 61.982 62.100 -0.022 0.000 1.040 54 T CB 1.054 69.961 68.868 0.065 0.000 1.472 54 T HN 0.876 nan 8.240 nan 0.000 0.500 55 A N 0.384 123.172 122.820 -0.053 0.000 2.309 55 A HA 0.509 5.089 4.320 0.434 0.000 0.298 55 A C 0.677 178.143 177.584 -0.197 0.000 1.165 55 A CA 0.045 51.993 52.037 -0.149 0.000 0.821 55 A CB 0.195 19.002 19.000 -0.321 0.000 1.102 55 A HN 1.087 nan 8.150 nan 0.000 0.500 56 H N 1.642 120.567 119.070 -0.243 0.000 2.352 56 H HA -0.220 4.593 4.556 0.429 0.000 0.299 56 H C 1.847 177.052 175.328 -0.205 0.000 1.097 56 H CA 2.674 58.582 56.048 -0.233 0.000 1.311 56 H CB -0.063 29.548 29.762 -0.252 0.000 1.377 56 H HN 0.913 nan 8.280 nan 0.000 0.504 57 H N -1.680 117.286 119.070 -0.174 0.000 2.545 57 H HA -0.062 4.518 4.556 0.041 0.000 0.282 57 H C 1.618 176.868 175.328 -0.130 0.000 1.020 57 H CA 1.098 57.048 56.048 -0.163 0.000 1.243 57 H CB -1.048 28.625 29.762 -0.149 0.000 1.377 57 H HN 0.438 nan 8.280 nan 0.000 0.581 58 c N 0.737 119.033 118.600 -0.506 0.000 2.456 58 c HA 0.193 5.024 4.570 0.434 0.000 0.279 58 c C 2.080 176.092 174.090 -0.129 0.000 1.427 58 c CA 0.886 57.061 56.329 -0.256 0.000 1.778 58 c CB -0.892 41.525 42.510 -0.155 0.000 1.842 58 c HN 0.937 nan 8.230 nan 0.000 0.531 59 G N 0.093 108.768 108.800 -0.209 0.000 2.132 59 G HA2 -0.220 4.000 3.960 0.434 0.000 0.234 59 G HA3 -0.220 4.000 3.960 0.434 0.000 0.234 59 G C 0.449 175.262 174.900 -0.144 0.000 0.989 59 G CA 0.410 45.399 45.100 -0.185 0.000 0.676 59 G HN 0.366 nan 8.290 nan 0.000 0.522 60 M N 0.655 120.174 119.600 -0.135 0.000 2.495 60 M HA 0.236 4.976 4.480 0.434 0.000 0.237 60 M C 1.987 178.206 176.300 -0.136 0.000 1.131 60 M CA 0.718 55.951 55.300 -0.112 0.000 1.032 60 M CB -0.132 32.396 32.600 -0.119 0.000 1.513 60 M HN 0.403 nan 8.290 nan 0.000 0.488 61 G N 1.786 110.480 108.800 -0.176 0.000 3.374 61 G HA2 0.148 4.368 3.960 0.434 0.000 0.252 61 G HA3 0.148 4.368 3.960 0.434 0.000 0.252 61 G C 0.381 175.220 174.900 -0.102 0.000 1.326 61 G CA 0.105 45.119 45.100 -0.142 0.000 1.133 61 G HN 0.455 nan 8.290 nan 0.000 0.528 62 T N -4.602 109.896 114.554 -0.093 0.000 2.893 62 T HA 0.639 5.249 4.350 0.434 0.000 0.291 62 T C 1.322 175.985 174.700 -0.061 0.000 1.028 62 T CA 0.167 62.228 62.100 -0.065 0.000 0.995 62 T CB 1.967 70.802 68.868 -0.056 0.000 1.051 62 T HN 0.144 nan 8.240 nan 0.000 0.470 63 A N 2.090 124.882 122.820 -0.048 0.000 1.917 63 A HA -0.030 4.550 4.320 0.434 0.000 0.219 63 A C 2.518 180.075 177.584 -0.045 0.000 1.182 63 A CA 2.319 54.329 52.037 -0.045 0.000 0.633 63 A CB -1.438 17.543 19.000 -0.032 0.000 0.819 63 A HN 0.843 nan 8.150 nan 0.000 0.448 64 S N -0.702 114.975 115.700 -0.039 0.000 2.368 64 S HA -0.143 4.587 4.470 0.434 0.000 0.224 64 S C 2.271 176.846 174.600 -0.042 0.000 1.029 64 S CA 2.012 60.190 58.200 -0.036 0.000 0.988 64 S CB -0.562 62.620 63.200 -0.030 0.000 0.838 64 S HN 0.915 nan 8.310 nan 0.000 0.462 65 T N 0.552 115.078 114.554 -0.048 0.000 2.857 65 T HA 0.154 4.764 4.350 0.434 0.000 0.266 65 T C 1.920 176.581 174.700 -0.065 0.000 1.048 65 T CA 0.990 63.061 62.100 -0.050 0.000 1.139 65 T CB -0.496 68.343 68.868 -0.049 0.000 0.874 65 T HN 0.296 nan 8.240 nan 0.000 0.455 66 A N 1.962 124.735 122.820 -0.079 0.000 1.933 66 A HA 0.306 4.887 4.320 0.434 0.000 0.218 66 A C 2.774 180.300 177.584 -0.097 0.000 1.175 66 A CA 1.805 53.781 52.037 -0.101 0.000 0.628 66 A CB -1.353 17.589 19.000 -0.097 0.000 0.814 66 A HN 0.770 nan 8.150 nan 0.000 0.444 67 A N 0.081 122.857 122.820 -0.073 0.000 2.067 67 A HA -0.021 4.559 4.320 0.434 0.000 0.219 67 A C 2.324 179.867 177.584 -0.068 0.000 1.158 67 A CA 1.954 53.952 52.037 -0.065 0.000 0.661 67 A CB -0.704 18.267 19.000 -0.048 0.000 0.801 67 A HN 1.024 nan 8.150 nan 0.000 0.452 68 S N -0.989 114.673 115.700 -0.063 0.000 2.593 68 S HA 0.188 4.919 4.470 0.434 0.000 0.217 68 S C 0.670 175.229 174.600 -0.069 0.000 0.966 68 S CA -0.324 57.844 58.200 -0.054 0.000 0.914 68 S CB -0.625 62.555 63.200 -0.034 0.000 0.776 68 S HN 0.471 nan 8.310 nan 0.000 0.523 69 I N 2.420 122.927 120.570 -0.106 0.000 2.752 69 I HA 0.137 4.567 4.170 0.434 0.000 0.287 69 I C -0.985 175.025 176.117 -0.178 0.000 1.188 69 I CA -0.029 61.186 61.300 -0.141 0.000 1.427 69 I CB 0.872 38.709 38.000 -0.272 0.000 1.365 69 I HN 0.057 nan 8.210 nan 0.000 0.585 70 V N 7.719 127.520 119.914 -0.188 0.000 2.531 70 V HA 0.336 4.716 4.120 0.434 0.000 0.301 70 V C -0.207 175.557 176.094 -0.550 0.000 1.034 70 V CA -0.670 61.401 62.300 -0.382 0.000 0.865 70 V CB 1.596 33.189 31.823 -0.383 0.000 0.995 70 V HN 0.435 nan 8.190 nan 0.000 0.424 71 V N 4.806 124.295 119.914 -0.709 0.000 2.539 71 V HA 0.477 4.857 4.120 0.434 0.000 0.292 71 V C -1.026 174.404 176.094 -1.107 0.000 1.045 71 V CA -0.618 61.167 62.300 -0.859 0.000 0.945 71 V CB 1.563 32.700 31.823 -1.143 0.000 0.993 71 V HN 0.767 nan 8.190 nan 0.000 0.464 72 Y N 1.969 121.892 120.300 -0.629 0.000 2.345 72 Y HA 0.453 5.261 4.550 0.429 0.000 0.331 72 Y C -0.248 175.397 175.900 -0.425 0.000 0.959 72 Y CA -0.584 57.226 58.100 -0.484 0.000 1.204 72 Y CB 0.970 39.203 38.460 -0.378 0.000 1.135 72 Y HN 0.611 nan 8.280 nan 0.000 0.477 73 W N 2.374 123.607 121.300 -0.113 0.000 2.375 73 W HA 0.353 5.277 4.660 0.440 0.000 0.336 73 W C 0.362 176.878 176.519 -0.005 0.000 1.160 73 W CA -0.727 56.566 57.345 -0.086 0.000 1.266 73 W CB 0.626 29.890 29.460 -0.326 0.000 1.195 73 W HN 0.636 nan 8.180 nan 0.000 0.599 74 N N 0.717 119.641 118.700 0.375 0.000 2.735 74 N HA -0.313 4.687 4.740 0.434 0.000 0.248 74 N C -1.145 174.537 175.510 0.287 0.000 1.083 74 N CA 0.107 53.311 53.050 0.257 0.000 0.703 74 N CB -1.445 37.145 38.487 0.171 0.000 1.005 74 N HN 0.381 nan 8.380 nan 0.000 0.550 75 Y N 2.751 123.162 120.300 0.184 0.000 2.518 75 Y HA 0.325 5.132 4.550 0.429 0.000 0.344 75 Y C -0.062 175.940 175.900 0.169 0.000 0.982 75 Y CA -0.610 57.575 58.100 0.141 0.000 1.234 75 Y CB -0.028 38.480 38.460 0.081 0.000 1.114 75 Y HN 0.203 nan 8.280 nan 0.000 0.515 76 Q N 3.365 123.173 119.800 0.013 0.000 2.578 76 Q HA 0.282 4.882 4.340 0.434 0.000 0.284 76 Q C -1.724 174.227 176.000 -0.081 0.000 0.960 76 Q CA -1.145 54.583 55.803 -0.126 0.000 0.809 76 Q CB 1.336 30.041 28.738 -0.055 0.000 1.462 76 Q HN 0.566 nan 8.270 nan 0.000 0.392 77 N N 0.347 118.980 118.700 -0.111 0.000 2.454 77 N HA -0.009 4.991 4.740 0.434 0.000 0.254 77 N C 1.013 176.506 175.510 -0.029 0.000 1.228 77 N CA 1.045 54.057 53.050 -0.063 0.000 0.900 77 N CB 1.027 39.467 38.487 -0.077 0.000 1.089 77 N HN 0.696 nan 8.380 nan 0.000 0.449 78 S N 0.554 116.249 115.700 -0.009 0.000 2.453 78 S HA -0.020 4.710 4.470 0.434 0.000 0.231 78 S C 0.843 175.439 174.600 -0.006 0.000 1.005 78 S CA 0.507 58.708 58.200 0.002 0.000 0.949 78 S CB 0.021 63.228 63.200 0.012 0.000 0.774 78 S HN 0.553 nan 8.310 nan 0.000 0.510 79 T N 0.210 114.755 114.554 -0.014 0.000 2.903 79 T HA 0.403 5.013 4.350 0.434 0.000 0.299 79 T C -0.856 173.829 174.700 -0.025 0.000 1.093 79 T CA -0.657 61.434 62.100 -0.016 0.000 1.002 79 T CB 1.570 70.432 68.868 -0.010 0.000 1.127 79 T HN 0.365 nan 8.240 nan 0.000 0.488 80 c N 5.198 123.783 118.600 -0.024 0.000 2.624 80 c HA 0.506 5.336 4.570 0.434 0.000 0.397 80 c C 0.535 174.608 174.090 -0.027 0.000 1.331 80 c CA -0.417 55.895 56.329 -0.030 0.000 1.716 80 c CB -1.670 40.825 42.510 -0.025 0.000 2.452 80 c HN 0.827 nan 8.230 nan 0.000 0.586 81 R N 5.165 125.645 120.500 -0.033 0.000 2.254 81 R HA 0.502 5.102 4.340 0.434 0.000 0.318 81 R C 0.417 176.701 176.300 -0.028 0.000 1.031 81 R CA -0.143 55.940 56.100 -0.029 0.000 0.905 81 R CB 0.989 31.269 30.300 -0.034 0.000 1.050 81 R HN 0.904 nan 8.270 nan 0.000 0.456 82 A N 6.046 128.853 122.820 -0.021 0.000 2.566 82 A HA 0.140 4.720 4.320 0.434 0.000 0.245 82 A C -1.978 175.594 177.584 -0.020 0.000 1.056 82 A CA -0.884 51.142 52.037 -0.018 0.000 0.757 82 A CB -0.364 18.628 19.000 -0.013 0.000 0.979 82 A HN 0.417 nan 8.150 nan 0.000 0.508 83 P HA 0.068 nan 4.420 nan 0.000 0.269 83 P C 0.180 177.471 177.300 -0.015 0.000 1.215 83 P CA 0.065 63.151 63.100 -0.022 0.000 0.780 83 P CB 0.284 31.972 31.700 -0.021 0.000 0.898 84 N N -1.980 116.711 118.700 -0.015 0.000 2.741 84 N HA -0.132 4.868 4.740 0.434 0.000 0.250 84 N C -0.140 175.365 175.510 -0.008 0.000 1.115 84 N CA 1.624 54.669 53.050 -0.009 0.000 0.724 84 N CB -1.776 36.709 38.487 -0.004 0.000 1.090 84 N HN 0.674 nan 8.380 nan 0.000 0.558 85 T N -4.332 110.215 114.554 -0.011 0.000 2.916 85 T HA 0.591 5.201 4.350 0.434 0.000 0.292 85 T C -2.182 172.511 174.700 -0.012 0.000 1.055 85 T CA -1.669 60.425 62.100 -0.010 0.000 1.009 85 T CB 3.175 72.037 68.868 -0.010 0.000 1.118 85 T HN -0.351 nan 8.240 nan 0.000 0.497 86 P HA 0.038 nan 4.420 nan 0.000 0.220 86 P C 1.602 178.894 177.300 -0.013 0.000 1.148 86 P CA 1.206 64.300 63.100 -0.010 0.000 0.803 86 P CB -0.170 31.525 31.700 -0.007 0.000 0.782 87 A N -0.449 122.362 122.820 -0.014 0.000 1.908 87 A HA -0.224 4.356 4.320 0.434 0.000 0.218 87 A C 2.499 180.069 177.584 -0.023 0.000 1.181 87 A CA 2.260 54.287 52.037 -0.016 0.000 0.627 87 A CB -1.641 17.350 19.000 -0.016 0.000 0.818 87 A HN 0.228 nan 8.150 nan 0.000 0.445 88 S N -0.761 114.924 115.700 -0.025 0.000 2.423 88 S HA 0.007 4.737 4.470 0.434 0.000 0.231 88 S C 1.735 176.314 174.600 -0.035 0.000 1.014 88 S CA 1.452 59.631 58.200 -0.034 0.000 0.965 88 S CB -0.431 62.749 63.200 -0.035 0.000 0.785 88 S HN 0.702 nan 8.310 nan 0.000 0.495 89 G N 0.007 108.791 108.800 -0.026 0.000 3.042 89 G HA2 0.529 4.749 3.960 0.434 0.000 0.212 89 G HA3 0.529 4.749 3.960 0.434 0.000 0.212 89 G C 0.297 175.185 174.900 -0.020 0.000 1.166 89 G CA 0.346 45.432 45.100 -0.022 0.000 0.767 89 G HN 0.663 nan 8.290 nan 0.000 0.546 90 A N 0.343 123.150 122.820 -0.021 0.000 2.271 90 A HA 0.528 5.108 4.320 0.434 0.000 0.288 90 A C 0.301 177.874 177.584 -0.018 0.000 1.094 90 A CA -0.590 51.438 52.037 -0.016 0.000 0.828 90 A CB 0.331 19.322 19.000 -0.014 0.000 1.091 90 A HN 0.214 nan 8.150 nan 0.000 0.493 91 N N 0.118 118.811 118.700 -0.011 0.000 2.412 91 N HA 0.318 5.318 4.740 0.434 0.000 0.258 91 N C 0.466 175.971 175.510 -0.009 0.000 1.236 91 N CA 1.148 54.194 53.050 -0.007 0.000 0.882 91 N CB 0.583 39.071 38.487 0.001 0.000 1.066 91 N HN 0.767 nan 8.380 nan 0.000 0.465 92 G N 1.278 110.071 108.800 -0.013 0.000 2.557 92 G HA2 0.146 4.366 3.960 0.434 0.000 0.292 92 G HA3 0.146 4.366 3.960 0.434 0.000 0.292 92 G C -0.056 174.851 174.900 0.011 0.000 1.237 92 G CA -0.273 44.815 45.100 -0.020 0.000 0.978 92 G HN 0.789 nan 8.290 nan 0.000 0.498 93 D N -1.386 119.021 120.400 0.012 0.000 2.501 93 D HA 0.201 5.102 4.640 0.434 0.000 0.226 93 D C 1.079 177.425 176.300 0.076 0.000 1.198 93 D CA -0.205 53.818 54.000 0.039 0.000 0.830 93 D CB -0.129 40.684 40.800 0.022 0.000 1.014 93 D HN 0.517 nan 8.370 nan 0.000 0.496 94 G N -0.027 108.844 108.800 0.118 0.000 2.554 94 G HA2 0.302 4.522 3.960 0.434 0.000 0.238 94 G HA3 0.302 4.522 3.960 0.434 0.000 0.238 94 G C -0.190 174.883 174.900 0.290 0.000 1.259 94 G CA -0.336 44.904 45.100 0.232 0.000 0.843 94 G HN 0.210 nan 8.290 nan 0.000 0.582 95 S N 0.436 116.274 115.700 0.229 0.000 2.541 95 S HA 0.450 5.181 4.470 0.434 0.000 0.283 95 S C 0.803 175.417 174.600 0.023 0.000 1.196 95 S CA -0.736 57.525 58.200 0.101 0.000 1.062 95 S CB 0.721 63.975 63.200 0.090 0.000 1.009 95 S HN 0.425 nan 8.310 nan 0.000 0.502 96 M N 3.765 123.290 119.600 -0.126 0.000 2.778 96 M HA 0.133 4.873 4.480 0.434 0.000 0.359 96 M C 0.941 177.242 176.300 0.003 0.000 1.216 96 M CA -0.206 54.959 55.300 -0.225 0.000 0.935 96 M CB 0.392 32.642 32.600 -0.583 0.000 1.330 96 M HN 0.759 nan 8.290 nan 0.000 0.516 97 S N -1.351 114.361 115.700 0.020 0.000 2.556 97 S HA 0.155 4.885 4.470 0.434 0.000 0.216 97 S C 0.530 175.151 174.600 0.036 0.000 0.970 97 S CA -0.363 57.863 58.200 0.043 0.000 0.912 97 S CB 0.060 63.288 63.200 0.046 0.000 0.790 97 S HN 0.509 nan 8.310 nan 0.000 0.504 98 Q N 2.796 122.573 119.800 -0.037 0.000 2.456 98 Q HA 0.399 4.999 4.340 0.434 0.000 0.234 98 Q C -0.443 175.319 176.000 -0.396 0.000 1.061 98 Q CA -0.261 55.386 55.803 -0.260 0.000 0.896 98 Q CB 1.036 29.496 28.738 -0.463 0.000 1.233 98 Q HN 0.592 nan 8.270 nan 0.000 0.506 99 T N -0.428 114.007 114.554 -0.198 0.000 2.887 99 T HA 0.647 5.258 4.350 0.434 0.000 0.292 99 T C -0.811 173.871 174.700 -0.030 0.000 1.087 99 T CA -0.901 61.031 62.100 -0.281 0.000 1.009 99 T CB 2.146 70.803 68.868 -0.351 0.000 1.203 99 T HN 0.551 nan 8.240 nan 0.000 0.518 100 Q N 0.051 119.751 119.800 -0.166 0.000 2.418 100 Q HA 0.736 5.336 4.340 0.434 0.000 0.282 100 Q C -1.654 174.239 176.000 -0.179 0.000 1.044 100 Q CA -0.999 54.795 55.803 -0.014 0.000 0.813 100 Q CB 2.033 30.876 28.738 0.176 0.000 1.428 100 Q HN 0.556 nan 8.270 nan 0.000 0.402 101 S N -0.071 115.559 115.700 -0.118 0.000 2.536 101 S HA 0.927 5.657 4.470 0.434 0.000 0.298 101 S C -0.590 173.943 174.600 -0.112 0.000 1.083 101 S CA 0.117 58.230 58.200 -0.145 0.000 0.995 101 S CB 1.623 64.761 63.200 -0.104 0.000 1.058 101 S HN 1.225 nan 8.310 nan 0.000 0.488 102 G N 1.661 110.382 108.800 -0.131 0.000 2.785 102 G HA2 0.205 4.426 3.960 0.434 0.000 0.686 102 G HA3 0.205 4.426 3.960 0.434 0.000 0.686 102 G C -0.510 174.323 174.900 -0.111 0.000 1.155 102 G CA -0.350 44.688 45.100 -0.103 0.000 0.760 102 G HN 1.492 nan 8.290 nan 0.000 0.624 103 S N -0.552 115.087 115.700 -0.102 0.000 2.643 103 S HA 0.966 5.697 4.470 0.434 0.000 0.270 103 S C -0.262 174.296 174.600 -0.070 0.000 1.166 103 S CA 0.384 58.531 58.200 -0.089 0.000 0.815 103 S CB 2.064 65.189 63.200 -0.126 0.000 1.139 103 S HN 2.455 nan 8.310 nan 0.000 0.472 104 T N -1.294 113.226 114.554 -0.057 0.000 2.924 104 T HA 0.739 5.349 4.350 0.434 0.000 0.291 104 T C -0.568 174.079 174.700 -0.088 0.000 1.045 104 T CA -0.817 61.246 62.100 -0.062 0.000 1.015 104 T CB 1.189 70.030 68.868 -0.045 0.000 1.103 104 T HN 0.824 nan 8.240 nan 0.000 0.496 105 V N 3.509 123.360 119.914 -0.105 0.000 2.461 105 V HA 0.313 4.693 4.120 0.434 0.000 0.275 105 V C 0.938 176.890 176.094 -0.238 0.000 1.047 105 V CA -0.660 61.551 62.300 -0.148 0.000 0.955 105 V CB 1.021 32.772 31.823 -0.120 0.000 0.988 105 V HN 0.870 nan 8.190 nan 0.000 0.471 106 K N 2.977 123.136 120.400 -0.402 0.000 2.168 106 K HA 0.479 5.059 4.320 0.434 0.000 0.201 106 K C 0.492 176.742 176.600 -0.583 0.000 1.049 106 K CA 1.062 56.840 56.287 -0.848 0.000 0.974 106 K CB 0.484 32.053 32.500 -1.551 0.000 0.792 106 K HN 0.772 nan 8.250 nan 0.000 0.463 107 A N 0.104 122.715 122.820 -0.349 0.000 2.612 107 A HA 0.596 5.177 4.320 0.434 0.000 0.293 107 A C -1.173 176.245 177.584 -0.276 0.000 1.075 107 A CA -0.386 51.575 52.037 -0.126 0.000 0.680 107 A CB 1.877 20.972 19.000 0.158 0.000 1.279 107 A HN -0.024 nan 8.150 nan 0.000 0.411 108 T N -0.357 113.981 114.554 -0.361 0.000 2.889 108 T HA 0.633 5.243 4.350 0.434 0.000 0.315 108 T C -2.428 172.001 174.700 -0.451 0.000 1.291 108 T CA -0.169 61.616 62.100 -0.526 0.000 1.028 108 T CB 1.341 70.136 68.868 -0.122 0.000 1.235 108 T HN 1.579 nan 8.240 nan 0.000 0.491 109 Y N 2.039 121.849 120.300 -0.815 0.000 2.376 109 Y HA 0.591 5.405 4.550 0.440 0.000 0.321 109 Y C 0.208 175.703 175.900 -0.676 0.000 1.189 109 Y CA -0.448 57.314 58.100 -0.564 0.000 1.069 109 Y CB 1.062 39.373 38.460 -0.248 0.000 1.292 109 Y HN 0.678 nan 8.280 nan 0.000 0.430 110 A N 2.892 125.085 122.820 -1.044 0.000 1.968 110 A HA -0.014 4.567 4.320 0.434 0.000 0.217 110 A C 1.706 178.903 177.584 -0.644 0.000 1.169 110 A CA 2.145 53.630 52.037 -0.919 0.000 0.638 110 A CB -0.545 18.100 19.000 -0.591 0.000 0.812 110 A HN 0.825 nan 8.150 nan 0.000 0.446 111 T N 0.628 114.588 114.554 -0.990 0.000 2.737 111 T HA -0.104 4.506 4.350 0.434 0.000 0.265 111 T C 2.006 176.597 174.700 -0.182 0.000 1.038 111 T CA 1.872 63.663 62.100 -0.514 0.000 1.144 111 T CB -0.304 68.240 68.868 -0.540 0.000 0.866 111 T HN 0.707 nan 8.240 nan 0.000 0.434 112 S N 0.601 116.178 115.700 -0.206 0.000 2.577 112 S HA 0.179 4.910 4.470 0.434 0.000 0.219 112 S C 0.412 174.996 174.600 -0.025 0.000 0.962 112 S CA 0.312 58.510 58.200 -0.004 0.000 0.921 112 S CB -0.283 63.010 63.200 0.155 0.000 0.789 112 S HN 0.396 nan 8.310 nan 0.000 0.497 113 D N 0.521 120.839 120.400 -0.136 0.000 2.723 113 D HA -0.188 4.712 4.640 0.434 0.000 0.236 113 D C -0.417 175.875 176.300 -0.012 0.000 1.138 113 D CA 0.951 54.840 54.000 -0.185 0.000 0.676 113 D CB -1.990 38.514 40.800 -0.494 0.000 1.069 113 D HN 0.699 nan 8.370 nan 0.000 0.430 114 F N -1.540 118.389 119.950 -0.035 0.000 2.538 114 F HA 0.823 5.608 4.527 0.431 0.000 0.325 114 F C -0.342 175.485 175.800 0.046 0.000 1.066 114 F CA -0.699 57.300 58.000 -0.001 0.000 0.946 114 F CB 1.900 40.903 39.000 0.005 0.000 1.199 114 F HN -0.141 nan 8.300 nan 0.000 0.473 115 T N 4.383 118.894 114.554 -0.071 0.000 2.921 115 T HA 0.508 5.118 4.350 0.434 0.000 0.297 115 T C -1.686 173.069 174.700 0.092 0.000 1.013 115 T CA -0.390 61.605 62.100 -0.176 0.000 0.990 115 T CB 1.544 70.336 68.868 -0.126 0.000 1.023 115 T HN 0.767 nan 8.240 nan 0.000 0.447 116 L N 4.688 125.961 121.223 0.084 0.000 2.298 116 L HA 0.650 5.251 4.340 0.434 0.000 0.284 116 L C -1.206 175.625 176.870 -0.065 0.000 1.013 116 L CA -0.441 54.435 54.840 0.061 0.000 0.824 116 L CB 0.417 42.472 42.059 -0.006 0.000 1.221 116 L HN 0.592 nan 8.230 nan 0.000 0.418 117 L N 3.564 124.815 121.223 0.046 0.000 2.334 117 L HA 0.595 5.195 4.340 0.434 0.000 0.270 117 L C -0.205 176.756 176.870 0.150 0.000 1.018 117 L CA -0.697 54.165 54.840 0.038 0.000 0.811 117 L CB 1.762 43.858 42.059 0.063 0.000 1.271 117 L HN 0.569 nan 8.230 nan 0.000 0.443 118 E N 1.787 122.045 120.200 0.097 0.000 2.155 118 E HA 0.412 5.022 4.350 0.434 0.000 0.264 118 E C -1.248 175.392 176.600 0.065 0.000 0.886 118 E CA -0.633 55.872 56.400 0.174 0.000 0.752 118 E CB 1.308 31.108 29.700 0.166 0.000 1.133 118 E HN 0.440 nan 8.360 nan 0.000 0.414 119 L N 4.262 125.523 121.223 0.062 0.000 2.439 119 L HA 0.175 4.775 4.340 0.434 0.000 0.269 119 L C 1.368 178.243 176.870 0.010 0.000 1.179 119 L CA 0.011 54.844 54.840 -0.011 0.000 0.828 119 L CB 0.412 42.462 42.059 -0.015 0.000 1.106 119 L HN 0.717 nan 8.230 nan 0.000 0.467 120 N N 1.077 119.768 118.700 -0.016 0.000 2.188 120 N HA -0.108 4.892 4.740 0.434 0.000 0.184 120 N C -0.190 175.327 175.510 0.012 0.000 1.018 120 N CA 0.806 53.853 53.050 -0.005 0.000 0.858 120 N CB 0.050 38.526 38.487 -0.019 0.000 0.989 120 N HN 0.617 nan 8.380 nan 0.000 0.426 121 N N 0.396 119.113 118.700 0.028 0.000 2.456 121 N HA 0.402 5.402 4.740 0.434 0.000 0.288 121 N C -0.749 174.801 175.510 0.066 0.000 1.059 121 N CA -0.495 52.579 53.050 0.042 0.000 0.946 121 N CB 1.537 40.056 38.487 0.054 0.000 1.150 121 N HN 0.106 nan 8.380 nan 0.000 0.479 122 A N 1.422 124.270 122.820 0.047 0.000 2.448 122 A HA 0.471 5.052 4.320 0.434 0.000 0.239 122 A C 0.437 178.068 177.584 0.078 0.000 1.080 122 A CA -0.472 51.601 52.037 0.061 0.000 0.779 122 A CB -0.134 18.879 19.000 0.023 0.000 1.026 122 A HN 0.764 nan 8.150 nan 0.000 0.499 123 A N 1.288 124.191 122.820 0.139 0.000 2.548 123 A HA 0.248 4.829 4.320 0.434 0.000 0.247 123 A C 0.540 178.100 177.584 -0.040 0.000 1.067 123 A CA 0.323 52.425 52.037 0.108 0.000 0.757 123 A CB -0.565 18.617 19.000 0.303 0.000 0.996 123 A HN 0.923 nan 8.150 nan 0.000 0.504 124 N N 3.526 122.099 118.700 -0.212 0.000 2.430 124 N HA 0.271 5.271 4.740 0.434 0.000 0.265 124 N C -1.435 173.858 175.510 -0.362 0.000 1.100 124 N CA -1.827 50.946 53.050 -0.462 0.000 0.961 124 N CB 1.092 38.941 38.487 -1.064 0.000 1.075 124 N HN 0.353 nan 8.380 nan 0.000 0.478 125 P HA -0.149 nan 4.420 nan 0.000 0.219 125 P C 0.767 178.011 177.300 -0.092 0.000 1.146 125 P CA 0.879 63.924 63.100 -0.092 0.000 0.808 125 P CB 0.064 31.734 31.700 -0.049 0.000 0.779 126 A N -0.919 121.793 122.820 -0.180 0.000 2.070 126 A HA -0.142 4.439 4.320 0.434 0.000 0.220 126 A C 1.696 179.355 177.584 0.125 0.000 1.159 126 A CA 1.114 53.115 52.037 -0.059 0.000 0.656 126 A CB -1.458 17.473 19.000 -0.115 0.000 0.800 126 A HN 0.065 nan 8.150 nan 0.000 0.453 127 F N -0.976 118.947 119.950 -0.045 0.000 2.615 127 F HA 0.137 4.926 4.527 0.436 0.000 0.297 127 F C 1.064 176.789 175.800 -0.126 0.000 1.124 127 F CA -0.161 57.782 58.000 -0.096 0.000 1.451 127 F CB -1.220 37.640 39.000 -0.233 0.000 1.103 127 F HN 0.352 nan 8.300 nan 0.000 0.569 128 N N 1.357 120.102 118.700 0.075 0.000 2.696 128 N HA -0.221 4.779 4.740 0.434 0.000 0.256 128 N C -0.484 175.007 175.510 -0.032 0.000 1.031 128 N CA 0.188 53.261 53.050 0.039 0.000 0.730 128 N CB -1.274 37.251 38.487 0.062 0.000 0.894 128 N HN 0.222 nan 8.380 nan 0.000 0.544 129 L N -0.260 120.860 121.223 -0.170 0.000 2.475 129 L HA 0.537 5.137 4.340 0.434 0.000 0.253 129 L C 0.585 177.316 176.870 -0.233 0.000 1.198 129 L CA -0.469 54.115 54.840 -0.427 0.000 0.814 129 L CB 0.346 41.858 42.059 -0.911 0.000 1.134 129 L HN 0.256 nan 8.230 nan 0.000 0.478 130 F N 0.120 119.787 119.950 -0.471 0.000 2.578 130 F HA 0.444 5.230 4.527 0.431 0.000 0.311 130 F C -1.466 174.209 175.800 -0.208 0.000 1.094 130 F CA -0.853 57.066 58.000 -0.136 0.000 0.923 130 F CB 1.701 40.694 39.000 -0.013 0.000 1.230 130 F HN 0.238 nan 8.300 nan 0.000 0.450 131 W N 6.163 127.152 121.300 -0.518 0.000 2.318 131 W HA 0.654 5.576 4.660 0.436 0.000 0.315 131 W C -0.345 175.998 176.519 -0.293 0.000 1.033 131 W CA -0.998 56.228 57.345 -0.198 0.000 1.275 131 W CB 1.558 30.933 29.460 -0.142 0.000 1.250 131 W HN 0.780 nan 8.180 nan 0.000 0.421 132 A N 2.493 125.471 122.820 0.263 0.000 2.322 132 A HA 0.663 5.243 4.320 0.434 0.000 0.269 132 A C 0.650 178.432 177.584 0.331 0.000 1.094 132 A CA -0.002 52.268 52.037 0.388 0.000 0.807 132 A CB 0.327 19.697 19.000 0.617 0.000 1.047 132 A HN 0.667 nan 8.150 nan 0.000 0.487 133 G N 0.109 109.062 108.800 0.256 0.000 2.683 133 G HA2 0.469 4.689 3.960 0.434 0.000 0.260 133 G HA3 0.469 4.689 3.960 0.434 0.000 0.260 133 G C -0.014 175.012 174.900 0.211 0.000 1.238 133 G CA -0.057 45.082 45.100 0.065 0.000 0.934 133 G HN 1.053 nan 8.290 nan 0.000 0.534 134 W N -1.387 120.042 121.300 0.215 0.000 3.075 134 W HA 0.616 5.536 4.660 0.434 0.000 0.334 134 W C -2.010 174.604 176.519 0.158 0.000 1.243 134 W CA -1.010 56.435 57.345 0.167 0.000 1.170 134 W CB 1.764 31.320 29.460 0.159 0.000 1.452 134 W HN 0.436 nan 8.180 nan 0.000 0.572 135 D N 1.357 122.059 120.400 0.503 0.000 2.736 135 D HA 0.236 5.136 4.640 0.434 0.000 0.243 135 D C 0.375 176.885 176.300 0.351 0.000 1.304 135 D CA -0.436 53.802 54.000 0.395 0.000 0.934 135 D CB 1.623 42.537 40.800 0.191 0.000 1.382 135 D HN 0.518 nan 8.370 nan 0.000 0.571 136 R N 2.567 123.255 120.500 0.314 0.000 2.427 136 R HA 0.344 4.945 4.340 0.434 0.000 0.262 136 R C 0.173 176.598 176.300 0.210 0.000 0.943 136 R CA -0.517 55.654 56.100 0.118 0.000 1.081 136 R CB 0.354 30.424 30.300 -0.384 0.000 1.166 136 R HN 0.042 nan 8.270 nan 0.000 0.534 137 R N 1.186 121.825 120.500 0.231 0.000 2.694 137 R HA -0.004 4.596 4.340 0.434 0.000 0.268 137 R C -0.467 175.871 176.300 0.064 0.000 1.061 137 R CA -0.203 56.000 56.100 0.171 0.000 1.133 137 R CB 0.402 30.798 30.300 0.160 0.000 1.020 137 R HN 0.033 nan 8.270 nan 0.000 0.475 138 D N 2.850 123.160 120.400 -0.151 0.000 2.558 138 D HA 0.032 4.933 4.640 0.434 0.000 0.221 138 D C -0.605 175.631 176.300 -0.107 0.000 1.143 138 D CA 0.029 53.720 54.000 -0.515 0.000 1.010 138 D CB 0.039 40.366 40.800 -0.787 0.000 1.068 138 D HN 0.448 nan 8.370 nan 0.000 0.511 139 Q N 0.778 120.630 119.800 0.086 0.000 2.648 139 Q HA 0.447 5.047 4.340 0.434 0.000 0.300 139 Q C -1.105 174.909 176.000 0.023 0.000 0.954 139 Q CA -1.131 54.683 55.803 0.019 0.000 0.757 139 Q CB 1.052 29.662 28.738 -0.214 0.000 1.482 139 Q HN -0.072 nan 8.270 nan 0.000 0.437 140 N N -0.562 117.957 118.700 -0.301 0.000 2.485 140 N HA 0.507 5.507 4.740 0.434 0.000 0.280 140 N C -1.427 173.740 175.510 -0.571 0.000 1.205 140 N CA -0.173 52.695 53.050 -0.304 0.000 0.959 140 N CB 1.043 39.290 38.487 -0.400 0.000 1.206 140 N HN 0.442 nan 8.380 nan 0.000 0.545 141 Y N -0.443 119.809 120.300 -0.081 0.000 2.570 141 Y HA 0.349 5.160 4.550 0.435 0.000 0.345 141 Y C -1.453 174.406 175.900 -0.069 0.000 1.014 141 Y CA -1.628 56.434 58.100 -0.063 0.000 1.063 141 Y CB 1.703 40.138 38.460 -0.041 0.000 1.272 141 Y HN 0.394 nan 8.280 nan 0.000 0.477 142 P HA 0.176 nan 4.420 nan 0.000 0.241 142 P C 0.191 177.510 177.300 0.032 0.000 1.191 142 P CA 0.940 64.052 63.100 0.019 0.000 0.771 142 P CB 1.000 32.704 31.700 0.007 0.000 0.929 143 G N -1.278 107.560 108.800 0.064 0.000 2.488 143 G HA2 0.596 4.817 3.960 0.434 0.000 0.301 143 G HA3 0.596 4.817 3.960 0.434 0.000 0.301 143 G C -2.118 172.806 174.900 0.039 0.000 1.339 143 G CA 0.029 45.153 45.100 0.040 0.000 0.803 143 G HN 0.210 nan 8.290 nan 0.000 0.482 144 A N -1.161 121.679 122.820 0.034 0.000 2.586 144 A HA 0.771 5.351 4.320 0.434 0.000 0.291 144 A C -1.780 175.870 177.584 0.110 0.000 1.062 144 A CA -0.549 51.496 52.037 0.015 0.000 0.666 144 A CB 0.895 19.845 19.000 -0.083 0.000 1.281 144 A HN 1.144 nan 8.150 nan 0.000 0.421 145 I N 0.702 121.358 120.570 0.142 0.000 2.466 145 I HA 0.630 5.060 4.170 0.434 0.000 0.289 145 I C 0.332 176.628 176.117 0.298 0.000 1.026 145 I CA -0.542 60.893 61.300 0.226 0.000 1.078 145 I CB 2.055 40.164 38.000 0.182 0.000 1.249 145 I HN 0.829 nan 8.210 nan 0.000 0.429 146 A N 7.562 130.570 122.820 0.313 0.000 2.317 146 A HA 0.896 5.476 4.320 0.434 0.000 0.327 146 A C -0.675 177.120 177.584 0.351 0.000 1.178 146 A CA -0.465 51.762 52.037 0.316 0.000 0.817 146 A CB 0.768 19.938 19.000 0.282 0.000 1.189 146 A HN 0.690 nan 8.150 nan 0.000 0.489 147 I N 2.904 123.708 120.570 0.391 0.000 2.447 147 I HA 0.485 4.916 4.170 0.434 0.000 0.287 147 I C -0.408 175.887 176.117 0.296 0.000 1.023 147 I CA -0.374 61.105 61.300 0.298 0.000 1.083 147 I CB 1.790 39.950 38.000 0.266 0.000 1.245 147 I HN 1.054 nan 8.210 nan 0.000 0.434 148 H N 2.602 121.656 119.070 -0.026 0.000 2.981 148 H HA 0.505 5.319 4.556 0.431 0.000 0.327 148 H C -1.392 173.826 175.328 -0.183 0.000 1.342 148 H CA -1.001 55.035 56.048 -0.021 0.000 1.123 148 H CB 1.493 31.284 29.762 0.047 0.000 1.851 148 H HN 0.405 nan 8.280 nan 0.000 0.531 149 H N 1.640 120.725 119.070 0.025 0.000 2.632 149 H HA 0.223 5.035 4.556 0.427 0.000 0.258 149 H C -2.636 172.686 175.328 -0.009 0.000 1.278 149 H CA -1.702 54.307 56.048 -0.065 0.000 1.352 149 H CB 1.249 31.019 29.762 0.014 0.000 1.418 149 H HN 0.461 nan 8.280 nan 0.000 0.513 150 P HA -0.023 nan 4.420 nan 0.000 0.271 150 P C 0.101 177.435 177.300 0.055 0.000 1.216 150 P CA -0.006 63.158 63.100 0.108 0.000 0.771 150 P CB 0.862 32.620 31.700 0.097 0.000 0.864 151 N N 1.092 119.825 118.700 0.055 0.000 2.681 151 N HA -0.200 4.801 4.740 0.434 0.000 0.250 151 N C 0.048 175.576 175.510 0.030 0.000 1.133 151 N CA 1.020 54.088 53.050 0.031 0.000 0.732 151 N CB -1.535 36.963 38.487 0.018 0.000 1.107 151 N HN 0.292 nan 8.380 nan 0.000 0.559 152 V N -4.031 115.912 119.914 0.048 0.000 4.935 152 V HA -0.335 4.045 4.120 0.434 0.000 0.273 152 V C 0.960 177.126 176.094 0.120 0.000 0.517 152 V CA 1.405 63.734 62.300 0.047 0.000 0.745 152 V CB -2.675 29.119 31.823 -0.049 0.000 0.647 152 V HN 0.621 nan 8.190 nan 0.000 1.220 153 A N -0.977 121.904 122.820 0.102 0.000 2.580 153 A HA 0.815 5.395 4.320 0.434 0.000 0.275 153 A C 0.360 177.822 177.584 -0.203 0.000 1.321 153 A CA -0.502 51.549 52.037 0.024 0.000 0.924 153 A CB 0.248 19.229 19.000 -0.032 0.000 1.512 153 A HN 0.536 nan 8.150 nan 0.000 0.492 154 E N 0.956 120.817 120.200 -0.565 0.000 2.481 154 E HA 0.085 4.695 4.350 0.434 0.000 0.263 154 E C 0.020 176.384 176.600 -0.393 0.000 0.992 154 E CA 0.504 56.489 56.400 -0.692 0.000 0.938 154 E CB 0.243 29.666 29.700 -0.460 0.000 0.933 154 E HN 0.425 nan 8.360 nan 0.000 0.453 155 K N 2.601 122.744 120.400 -0.429 0.000 2.436 155 K HA 0.026 4.606 4.320 0.434 0.000 0.275 155 K C -0.317 176.017 176.600 -0.444 0.000 0.999 155 K CA 0.088 55.985 56.287 -0.651 0.000 0.980 155 K CB 0.417 32.627 32.500 -0.483 0.000 0.919 155 K HN 0.303 nan 8.250 nan 0.000 0.484 156 R N 2.882 123.061 120.500 -0.535 0.000 2.867 156 R HA 0.488 5.089 4.340 0.434 0.000 0.268 156 R C -0.769 175.335 176.300 -0.326 0.000 1.014 156 R CA -0.894 54.947 56.100 -0.432 0.000 0.946 156 R CB 1.155 31.135 30.300 -0.533 0.000 1.208 156 R HN 0.702 nan 8.270 nan 0.000 0.477 157 I N 0.033 120.521 120.570 -0.137 0.000 2.509 157 I HA 0.403 4.833 4.170 0.434 0.000 0.293 157 I C -0.955 175.180 176.117 0.029 0.000 1.020 157 I CA -0.198 61.104 61.300 0.003 0.000 1.088 157 I CB 1.878 39.874 38.000 -0.007 0.000 1.267 157 I HN 0.423 nan 8.210 nan 0.000 0.430 158 S N 6.061 121.797 115.700 0.060 0.000 2.532 158 S HA 0.527 5.257 4.470 0.434 0.000 0.299 158 S C -0.894 173.764 174.600 0.096 0.000 1.105 158 S CA -0.823 57.325 58.200 -0.087 0.000 1.018 158 S CB 1.343 64.212 63.200 -0.553 0.000 1.021 158 S HN 0.576 nan 8.310 nan 0.000 0.483 159 N N 1.515 120.314 118.700 0.166 0.000 2.443 159 N HA 0.445 5.445 4.740 0.434 0.000 0.295 159 N C -0.854 174.898 175.510 0.403 0.000 1.076 159 N CA -0.258 52.943 53.050 0.251 0.000 0.919 159 N CB 1.901 40.474 38.487 0.143 0.000 1.176 159 N HN 0.510 nan 8.380 nan 0.000 0.487 160 S N -0.272 115.616 115.700 0.313 0.000 2.519 160 S HA 0.420 5.150 4.470 0.434 0.000 0.309 160 S C 0.093 174.749 174.600 0.095 0.000 1.100 160 S CA -0.651 57.660 58.200 0.186 0.000 1.059 160 S CB 0.285 63.473 63.200 -0.019 0.000 1.008 160 S HN 0.551 nan 8.310 nan 0.000 0.478 161 T N 0.847 115.446 114.554 0.074 0.000 3.293 161 T HA 0.421 5.032 4.350 0.434 0.000 0.276 161 T C -0.082 174.629 174.700 0.019 0.000 1.003 161 T CA -0.466 61.661 62.100 0.045 0.000 0.916 161 T CB -0.130 68.766 68.868 0.048 0.000 1.134 161 T HN 0.336 nan 8.240 nan 0.000 0.530 162 S N 2.639 118.338 115.700 -0.002 0.000 2.536 162 S HA 0.677 5.407 4.470 0.434 0.000 0.298 162 S C -2.820 171.758 174.600 -0.037 0.000 1.083 162 S CA -1.361 56.824 58.200 -0.024 0.000 0.995 162 S CB 1.650 64.826 63.200 -0.039 0.000 1.058 162 S HN 0.141 nan 8.310 nan 0.000 0.488 163 P HA 0.120 nan 4.420 nan 0.000 0.267 163 P C 0.150 177.411 177.300 -0.066 0.000 1.200 163 P CA -0.162 62.907 63.100 -0.052 0.000 0.772 163 P CB 0.033 31.689 31.700 -0.074 0.000 0.855 164 T N -0.915 113.610 114.554 -0.048 0.000 2.816 164 T HA 0.586 5.196 4.350 0.434 0.000 0.282 164 T C 0.177 174.811 174.700 -0.110 0.000 0.993 164 T CA -0.511 61.561 62.100 -0.046 0.000 0.994 164 T CB 0.378 69.271 68.868 0.042 0.000 1.025 164 T HN 0.503 nan 8.240 nan 0.000 0.529 165 S N -0.369 115.286 115.700 -0.075 0.000 2.651 165 S HA 0.734 5.465 4.470 0.434 0.000 0.279 165 S C -1.446 173.180 174.600 0.043 0.000 1.148 165 S CA -1.089 57.021 58.200 -0.150 0.000 0.837 165 S CB 0.967 64.111 63.200 -0.093 0.000 1.138 165 S HN 0.509 nan 8.310 nan 0.000 0.478 166 F N 1.353 121.327 119.950 0.041 0.000 2.404 166 F HA 0.733 5.519 4.527 0.431 0.000 0.339 166 F C 0.532 176.381 175.800 0.081 0.000 1.105 166 F CA -1.163 56.881 58.000 0.074 0.000 1.087 166 F CB 1.470 40.503 39.000 0.055 0.000 1.143 166 F HN 0.714 nan 8.300 nan 0.000 0.491 167 V N -0.592 119.512 119.914 0.317 0.000 3.206 167 V HA 0.981 5.362 4.120 0.434 0.000 0.305 167 V C -0.598 175.625 176.094 0.215 0.000 1.257 167 V CA -1.515 60.906 62.300 0.201 0.000 1.057 167 V CB 1.143 33.042 31.823 0.126 0.000 1.075 167 V HN 0.941 nan 8.190 nan 0.000 0.443 168 A N 1.392 124.288 122.820 0.126 0.000 2.279 168 A HA 0.562 5.142 4.320 0.434 0.000 0.303 168 A C -0.206 177.371 177.584 -0.012 0.000 1.108 168 A CA -0.606 51.502 52.037 0.119 0.000 0.830 168 A CB 0.707 19.748 19.000 0.069 0.000 1.106 168 A HN 1.509 nan 8.150 nan 0.000 0.493 169 W N 1.215 122.271 121.300 -0.407 0.000 2.343 169 W HA 0.310 5.236 4.660 0.442 0.000 0.337 169 W C 0.834 177.147 176.519 -0.343 0.000 1.320 169 W CA 1.248 58.184 57.345 -0.681 0.000 1.290 169 W CB 0.248 29.261 29.460 -0.745 0.000 1.206 169 W HN 1.493 nan 8.180 nan 0.000 0.565 170 G N 2.879 111.102 108.800 -0.962 0.000 2.195 170 G HA2 -0.138 4.082 3.960 0.434 0.000 0.224 170 G HA3 -0.138 4.082 3.960 0.434 0.000 0.224 170 G C 0.853 175.497 174.900 -0.428 0.000 0.990 170 G CA 0.469 45.056 45.100 -0.855 0.000 0.639 170 G HN 1.937 nan 8.290 nan 0.000 0.514 171 G N -0.983 107.653 108.800 -0.272 0.000 2.175 171 G HA2 0.210 4.430 3.960 0.434 0.000 0.244 171 G HA3 0.210 4.430 3.960 0.434 0.000 0.244 171 G C 1.538 176.389 174.900 -0.082 0.000 0.982 171 G CA 1.003 46.020 45.100 -0.139 0.000 0.641 171 G HN 2.085 nan 8.290 nan 0.000 0.527 172 G N 0.132 108.880 108.800 -0.087 0.000 2.653 172 G HA2 0.654 4.874 3.960 0.434 0.000 0.265 172 G HA3 0.654 4.874 3.960 0.434 0.000 0.265 172 G C 0.735 175.639 174.900 0.005 0.000 1.237 172 G CA 0.448 45.522 45.100 -0.042 0.000 0.946 172 G HN 1.595 nan 8.290 nan 0.000 0.522 173 A N -1.049 121.781 122.820 0.017 0.000 2.477 173 A HA 0.657 5.238 4.320 0.434 0.000 0.246 173 A C 0.824 178.450 177.584 0.069 0.000 1.078 173 A CA 0.806 52.871 52.037 0.047 0.000 0.770 173 A CB -0.103 18.921 19.000 0.040 0.000 1.011 173 A HN 2.178 nan 8.150 nan 0.000 0.494 174 G N -0.294 108.570 108.800 0.106 0.000 2.313 174 G HA2 0.482 4.702 3.960 0.434 0.000 0.296 174 G HA3 0.482 4.702 3.960 0.434 0.000 0.296 174 G C -0.114 174.881 174.900 0.159 0.000 1.356 174 G CA 0.437 45.611 45.100 0.124 0.000 0.833 174 G HN 1.496 nan 8.290 nan 0.000 0.552 175 T N -3.449 111.186 114.554 0.134 0.000 3.144 175 T HA 0.213 4.823 4.350 0.434 0.000 0.290 175 T C 1.783 176.519 174.700 0.060 0.000 0.966 175 T CA 1.398 63.525 62.100 0.046 0.000 0.907 175 T CB 0.223 69.053 68.868 -0.063 0.000 1.152 175 T HN 1.197 nan 8.240 nan 0.000 0.532 176 T N -0.961 113.714 114.554 0.202 0.000 3.043 176 T HA 0.151 4.762 4.350 0.434 0.000 0.263 176 T C 0.359 175.172 174.700 0.187 0.000 1.094 176 T CA 0.519 62.755 62.100 0.228 0.000 1.127 176 T CB -0.348 68.722 68.868 0.338 0.000 0.905 176 T HN 0.531 nan 8.240 nan 0.000 0.490 177 H N -0.633 118.552 119.070 0.192 0.000 2.679 177 H HA 0.680 5.489 4.556 0.421 0.000 0.367 177 H C -0.856 174.639 175.328 0.278 0.000 1.162 177 H CA -1.109 55.089 56.048 0.250 0.000 1.181 177 H CB 1.396 31.334 29.762 0.293 0.000 1.693 177 H HN 0.077 nan 8.280 nan 0.000 0.538 178 L N 1.871 123.335 121.223 0.401 0.000 2.295 178 L HA 0.299 4.899 4.340 0.434 0.000 0.285 178 L C -0.129 176.937 176.870 0.326 0.000 1.035 178 L CA -0.623 54.435 54.840 0.363 0.000 0.806 178 L CB 0.938 43.165 42.059 0.280 0.000 1.214 178 L HN 0.621 nan 8.230 nan 0.000 0.426 179 N N 2.537 121.367 118.700 0.217 0.000 2.422 179 N HA 0.381 5.381 4.740 0.434 0.000 0.266 179 N C -1.263 174.247 175.510 0.000 0.000 1.007 179 N CA -0.326 52.796 53.050 0.120 0.000 0.941 179 N CB 1.376 39.904 38.487 0.068 0.000 1.115 179 N HN 0.195 nan 8.380 nan 0.000 0.492 180 V N 2.999 122.860 119.914 -0.087 0.000 2.448 180 V HA 0.326 4.707 4.120 0.434 0.000 0.295 180 V C -0.267 175.453 176.094 -0.623 0.000 1.025 180 V CA -0.777 61.302 62.300 -0.368 0.000 0.859 180 V CB 1.261 32.789 31.823 -0.492 0.000 0.988 180 V HN 0.638 nan 8.190 nan 0.000 0.431 181 Q N 4.203 123.718 119.800 -0.476 0.000 2.303 181 Q HA 0.354 4.955 4.340 0.434 0.000 0.257 181 Q C -1.012 174.783 176.000 -0.342 0.000 0.941 181 Q CA -0.085 55.500 55.803 -0.362 0.000 0.931 181 Q CB 0.752 29.397 28.738 -0.156 0.000 1.215 181 Q HN 0.630 nan 8.270 nan 0.000 0.437 182 W N 2.494 123.824 121.300 0.051 0.000 2.129 182 W HA 0.289 5.200 4.660 0.418 0.000 0.349 182 W C 0.463 177.003 176.519 0.034 0.000 1.279 182 W CA -0.917 56.455 57.345 0.045 0.000 1.306 182 W CB 0.643 30.132 29.460 0.048 0.000 1.140 182 W HN 0.441 nan 8.180 nan 0.000 0.613 183 Q N 2.671 122.667 119.800 0.328 0.000 2.392 183 Q HA -0.030 4.570 4.340 0.434 0.000 0.262 183 Q C -1.130 174.961 176.000 0.152 0.000 1.003 183 Q CA -1.072 54.836 55.803 0.175 0.000 0.888 183 Q CB 0.695 29.518 28.738 0.142 0.000 1.260 183 Q HN 0.169 nan 8.270 nan 0.000 0.435 184 P HA -0.154 nan 4.420 nan 0.000 0.220 184 P C 0.462 177.801 177.300 0.065 0.000 1.148 184 P CA 1.337 64.484 63.100 0.078 0.000 0.803 184 P CB 0.352 32.084 31.700 0.054 0.000 0.782 185 S N -2.369 113.366 115.700 0.058 0.000 2.846 185 S HA 0.439 5.169 4.470 0.434 0.000 0.249 185 S C 0.923 175.545 174.600 0.036 0.000 1.028 185 S CA -0.392 57.832 58.200 0.041 0.000 1.043 185 S CB -0.131 63.086 63.200 0.028 0.000 0.990 185 S HN 0.144 nan 8.310 nan 0.000 0.564 186 G N 0.644 109.478 108.800 0.056 0.000 2.543 186 G HA2 0.594 4.814 3.960 0.434 0.000 0.290 186 G HA3 0.594 4.814 3.960 0.434 0.000 0.290 186 G C 0.371 175.261 174.900 -0.017 0.000 1.310 186 G CA -0.353 44.770 45.100 0.039 0.000 1.025 186 G HN 0.531 nan 8.290 nan 0.000 0.502 187 G N -1.850 106.908 108.800 -0.070 0.000 2.569 187 G HA2 0.531 4.751 3.960 0.434 0.000 0.249 187 G HA3 0.531 4.751 3.960 0.434 0.000 0.249 187 G C 0.307 174.945 174.900 -0.438 0.000 1.216 187 G CA 0.521 45.517 45.100 -0.173 0.000 0.845 187 G HN 1.312 nan 8.290 nan 0.000 0.568 188 V N -1.530 118.088 119.914 -0.493 0.000 4.665 188 V HA 0.975 5.355 4.120 0.434 0.000 0.293 188 V C 0.341 176.021 176.094 -0.689 0.000 1.444 188 V CA 0.124 61.921 62.300 -0.838 0.000 0.868 188 V CB 1.207 32.856 31.823 -0.291 0.000 1.311 188 V HN 1.196 nan 8.190 nan 0.000 0.455 189 T N -1.812 112.520 114.554 -0.369 0.000 2.896 189 T HA 0.824 5.434 4.350 0.434 0.000 0.297 189 T C -0.935 173.754 174.700 -0.019 0.000 1.108 189 T CA -0.555 61.410 62.100 -0.226 0.000 1.004 189 T CB 2.432 71.160 68.868 -0.233 0.000 1.159 189 T HN 0.932 nan 8.240 nan 0.000 0.499 190 E N 0.595 120.826 120.200 0.051 0.000 2.445 190 E HA 0.499 5.109 4.350 0.434 0.000 0.273 190 E C -2.978 173.667 176.600 0.075 0.000 0.961 190 E CA -2.739 53.698 56.400 0.061 0.000 0.807 190 E CB 1.815 31.549 29.700 0.056 0.000 1.362 190 E HN 0.388 nan 8.360 nan 0.000 0.453 191 P HA -0.064 nan 4.420 nan 0.000 0.263 191 P C 0.524 177.861 177.300 0.062 0.000 1.175 191 P CA 1.566 64.707 63.100 0.069 0.000 0.761 191 P CB 0.306 32.039 31.700 0.054 0.000 0.794 192 G N 1.974 110.808 108.800 0.056 0.000 2.308 192 G HA2 -0.294 3.927 3.960 0.434 0.000 0.221 192 G HA3 -0.294 3.927 3.960 0.434 0.000 0.221 192 G C 1.505 176.439 174.900 0.056 0.000 1.032 192 G CA 0.382 45.496 45.100 0.024 0.000 0.623 192 G HN 0.455 nan 8.290 nan 0.000 0.506 193 S N 1.061 116.832 115.700 0.118 0.000 2.447 193 S HA 0.202 4.932 4.470 0.434 0.000 0.233 193 S C 1.456 176.122 174.600 0.109 0.000 1.006 193 S CA 0.975 59.281 58.200 0.175 0.000 0.957 193 S CB -0.100 63.199 63.200 0.166 0.000 0.773 193 S HN 0.734 nan 8.310 nan 0.000 0.507 194 S N 0.454 116.206 115.700 0.086 0.000 2.599 194 S HA 0.299 5.029 4.470 0.434 0.000 0.303 194 S C 1.469 176.077 174.600 0.014 0.000 1.267 194 S CA 0.760 59.013 58.200 0.089 0.000 1.055 194 S CB 0.282 63.559 63.200 0.129 0.000 0.790 194 S HN 0.723 nan 8.310 nan 0.000 0.500 195 G N 2.158 110.966 108.800 0.013 0.000 2.199 195 G HA2 -0.310 3.910 3.960 0.434 0.000 0.254 195 G HA3 -0.310 3.910 3.960 0.434 0.000 0.254 195 G C 0.246 175.185 174.900 0.064 0.000 0.982 195 G CA 0.222 45.333 45.100 0.018 0.000 0.632 195 G HN 1.291 nan 8.290 nan 0.000 0.529 196 S N 1.497 117.268 115.700 0.119 0.000 2.579 196 S HA 0.613 5.344 4.470 0.434 0.000 0.275 196 S C -1.724 172.994 174.600 0.197 0.000 1.345 196 S CA -0.564 57.742 58.200 0.176 0.000 1.031 196 S CB 2.070 65.426 63.200 0.259 0.000 0.892 196 S HN 0.427 nan 8.310 nan 0.000 0.529 197 P HA 0.428 nan 4.420 nan 0.000 0.279 197 P C -0.902 176.321 177.300 -0.129 0.000 1.252 197 P CA -0.636 62.406 63.100 -0.098 0.000 0.811 197 P CB 0.610 32.042 31.700 -0.447 0.000 1.035 198 I N 1.938 122.320 120.570 -0.313 0.000 2.404 198 I HA 0.385 4.815 4.170 0.434 0.000 0.293 198 I C -1.036 174.796 176.117 -0.473 0.000 0.992 198 I CA -0.996 60.020 61.300 -0.474 0.000 1.149 198 I CB 0.715 38.089 38.000 -1.043 0.000 1.315 198 I HN 0.183 nan 8.210 nan 0.000 0.446 199 Y N 4.614 124.860 120.300 -0.089 0.000 2.487 199 Y HA 0.566 5.379 4.550 0.439 0.000 0.337 199 Y C 0.748 176.548 175.900 -0.167 0.000 1.076 199 Y CA -0.596 57.455 58.100 -0.081 0.000 1.115 199 Y CB 1.655 40.110 38.460 -0.008 0.000 1.235 199 Y HN 0.636 nan 8.280 nan 0.000 0.468 200 S N 1.094 116.746 115.700 -0.080 0.000 2.617 200 S HA 0.203 4.933 4.470 0.434 0.000 0.259 200 S C -2.084 172.501 174.600 -0.025 0.000 1.301 200 S CA -1.003 57.059 58.200 -0.231 0.000 0.984 200 S CB 0.949 63.906 63.200 -0.404 0.000 0.954 200 S HN 0.456 nan 8.310 nan 0.000 0.572 201 P HA -0.045 nan 4.420 nan 0.000 0.219 201 P C 0.476 177.781 177.300 0.008 0.000 1.146 201 P CA 1.102 64.216 63.100 0.025 0.000 0.808 201 P CB -0.071 31.656 31.700 0.045 0.000 0.779 202 E N -0.733 119.467 120.200 -0.000 0.000 2.476 202 E HA 0.048 4.658 4.350 0.434 0.000 0.191 202 E C 0.161 176.764 176.600 0.004 0.000 1.064 202 E CA 0.068 56.462 56.400 -0.010 0.000 0.866 202 E CB -0.604 29.073 29.700 -0.039 0.000 0.952 202 E HN 0.152 nan 8.360 nan 0.000 0.492 203 K N 0.200 120.609 120.400 0.015 0.000 3.251 203 K HA -0.200 4.380 4.320 0.434 0.000 0.282 203 K C -0.503 176.200 176.600 0.171 0.000 1.201 203 K CA 0.358 56.644 56.287 -0.001 0.000 0.827 203 K CB -1.268 31.175 32.500 -0.094 0.000 1.286 203 K HN 0.126 nan 8.250 nan 0.000 0.503 204 R N 0.498 121.131 120.500 0.221 0.000 2.589 204 R HA 0.403 5.004 4.340 0.434 0.000 0.293 204 R C 0.155 176.631 176.300 0.293 0.000 0.963 204 R CA -0.954 55.307 56.100 0.269 0.000 0.905 204 R CB 1.802 32.175 30.300 0.121 0.000 1.144 204 R HN -0.121 nan 8.270 nan 0.000 0.459 205 V N 4.662 124.766 119.914 0.316 0.000 2.599 205 V HA -0.031 4.349 4.120 0.434 0.000 0.300 205 V C 1.242 177.369 176.094 0.054 0.000 1.034 205 V CA 0.678 63.012 62.300 0.057 0.000 1.115 205 V CB 0.516 32.405 31.823 0.109 0.000 0.934 205 V HN 0.717 nan 8.190 nan 0.000 0.485 206 L N 3.790 124.970 121.223 -0.071 0.000 2.701 206 L HA 0.567 5.167 4.340 0.434 0.000 0.238 206 L C 0.918 177.794 176.870 0.011 0.000 1.106 206 L CA 0.631 55.447 54.840 -0.040 0.000 0.898 206 L CB 0.457 42.411 42.059 -0.175 0.000 1.188 206 L HN 0.865 nan 8.230 nan 0.000 0.508 207 G N 0.010 108.808 108.800 -0.003 0.000 2.320 207 G HA2 0.368 4.588 3.960 0.434 0.000 0.296 207 G HA3 0.368 4.588 3.960 0.434 0.000 0.296 207 G C -2.237 172.754 174.900 0.151 0.000 1.306 207 G CA -0.441 44.712 45.100 0.087 0.000 0.836 207 G HN -0.122 nan 8.290 nan 0.000 0.517 208 Q N -0.428 119.524 119.800 0.252 0.000 2.456 208 Q HA 0.666 5.267 4.340 0.434 0.000 0.283 208 Q C -1.491 174.646 176.000 0.229 0.000 1.084 208 Q CA -1.097 54.863 55.803 0.262 0.000 0.801 208 Q CB 2.266 31.074 28.738 0.117 0.000 1.434 208 Q HN 1.085 nan 8.270 nan 0.000 0.419 209 L N 2.305 123.554 121.223 0.043 0.000 2.410 209 L HA 0.154 4.754 4.340 0.434 0.000 0.273 209 L C 1.026 177.864 176.870 -0.053 0.000 1.144 209 L CA 0.728 55.354 54.840 -0.357 0.000 0.863 209 L CB 0.131 42.007 42.059 -0.305 0.000 1.140 209 L HN 0.917 nan 8.230 nan 0.000 0.463 210 H N 3.686 122.655 119.070 -0.169 0.000 2.361 210 H HA 0.430 5.213 4.556 0.378 0.000 0.308 210 H C 0.802 175.977 175.328 -0.256 0.000 1.053 210 H CA 0.369 56.295 56.048 -0.204 0.000 1.377 210 H CB 0.576 30.114 29.762 -0.374 0.000 1.434 210 H HN 0.776 nan 8.280 nan 0.000 0.548 211 G N -1.595 107.294 108.800 0.148 0.000 2.350 211 G HA2 0.394 4.614 3.960 0.434 0.000 0.276 211 G HA3 0.394 4.614 3.960 0.434 0.000 0.276 211 G C -0.747 174.348 174.900 0.325 0.000 1.313 211 G CA -0.326 44.921 45.100 0.245 0.000 0.903 211 G HN 0.799 nan 8.290 nan 0.000 0.490 212 G N -1.661 107.275 108.800 0.227 0.000 2.343 212 G HA2 0.641 4.861 3.960 0.434 0.000 0.289 212 G HA3 0.641 4.861 3.960 0.434 0.000 0.289 212 G C -2.446 172.489 174.900 0.059 0.000 1.295 212 G CA 0.710 45.867 45.100 0.095 0.000 0.869 212 G HN 0.964 nan 8.290 nan 0.000 0.522 213 P HA 0.153 nan 4.420 nan 0.000 0.251 213 P C 1.067 178.409 177.300 0.070 0.000 1.223 213 P CA 0.737 63.852 63.100 0.026 0.000 0.796 213 P CB 0.181 31.877 31.700 -0.008 0.000 1.068 214 S N 0.862 116.642 115.700 0.132 0.000 2.573 214 S HA 0.368 5.098 4.470 0.434 0.000 0.277 214 S C 0.347 175.008 174.600 0.102 0.000 1.346 214 S CA 0.129 58.429 58.200 0.167 0.000 1.034 214 S CB 0.111 63.512 63.200 0.334 0.000 0.879 214 S HN 0.379 nan 8.310 nan 0.000 0.528 215 S N 0.608 116.357 115.700 0.082 0.000 2.611 215 S HA 0.325 5.056 4.470 0.434 0.000 0.268 215 S C 0.456 175.077 174.600 0.035 0.000 1.156 215 S CA -0.532 57.695 58.200 0.044 0.000 0.817 215 S CB 0.289 63.510 63.200 0.035 0.000 1.122 215 S HN 0.780 nan 8.310 nan 0.000 0.466 216 c N 1.777 120.386 118.600 0.015 0.000 2.419 216 c HA 0.050 4.881 4.570 0.434 0.000 0.281 216 c C 2.775 176.878 174.090 0.022 0.000 1.336 216 c CA 1.270 57.605 56.329 0.011 0.000 1.770 216 c CB -1.567 40.943 42.510 -0.000 0.000 1.929 216 c HN 0.979 nan 8.230 nan 0.000 0.509 217 S N 0.393 116.107 115.700 0.023 0.000 2.575 217 S HA 0.393 5.123 4.470 0.434 0.000 0.215 217 S C 0.680 175.299 174.600 0.031 0.000 0.966 217 S CA 0.377 58.592 58.200 0.023 0.000 0.911 217 S CB -0.192 63.018 63.200 0.017 0.000 0.780 217 S HN 0.509 nan 8.310 nan 0.000 0.514 218 A N 2.357 125.204 122.820 0.044 0.000 2.445 218 A HA 0.543 5.123 4.320 0.434 0.000 0.242 218 A C 0.697 178.313 177.584 0.053 0.000 1.075 218 A CA 0.087 52.154 52.037 0.050 0.000 0.777 218 A CB 0.021 19.064 19.000 0.071 0.000 1.013 218 A HN 0.620 nan 8.150 nan 0.000 0.493 219 T N -0.686 113.893 114.554 0.041 0.000 2.930 219 T HA 0.751 5.362 4.350 0.434 0.000 0.290 219 T C 0.759 175.479 174.700 0.034 0.000 1.052 219 T CA 0.255 62.377 62.100 0.038 0.000 1.017 219 T CB 1.165 70.048 68.868 0.025 0.000 1.137 219 T HN 2.553 nan 8.240 nan 0.000 0.511 220 G N 1.547 110.365 108.800 0.031 0.000 2.582 220 G HA2 -0.352 3.868 3.960 0.434 0.000 0.288 220 G HA3 -0.352 3.868 3.960 0.434 0.000 0.288 220 G C 1.100 176.013 174.900 0.021 0.000 1.247 220 G CA 1.565 46.677 45.100 0.021 0.000 0.972 220 G HN 2.028 nan 8.290 nan 0.000 0.557 221 T N -1.296 113.262 114.554 0.005 0.000 3.072 221 T HA -0.013 4.597 4.350 0.434 0.000 0.266 221 T C 1.831 176.532 174.700 0.001 0.000 1.127 221 T CA 1.649 63.746 62.100 -0.005 0.000 1.107 221 T CB -0.174 68.683 68.868 -0.018 0.000 0.910 221 T HN 0.476 nan 8.240 nan 0.000 0.513 222 N N 1.449 120.156 118.700 0.012 0.000 2.453 222 N HA -0.024 4.977 4.740 0.434 0.000 0.183 222 N C 1.128 176.677 175.510 0.065 0.000 1.041 222 N CA 0.443 53.506 53.050 0.022 0.000 0.900 222 N CB -0.278 38.221 38.487 0.019 0.000 0.961 222 N HN 0.477 nan 8.380 nan 0.000 0.443 223 R N 1.690 122.242 120.500 0.087 0.000 4.138 223 R HA 0.082 4.682 4.340 0.434 0.000 0.206 223 R C -0.585 175.837 176.300 0.204 0.000 1.667 223 R CA -0.025 56.187 56.100 0.186 0.000 1.481 223 R CB -0.336 30.068 30.300 0.174 0.000 1.388 223 R HN 0.126 nan 8.270 nan 0.000 0.776 224 S N -0.402 115.390 115.700 0.153 0.000 2.656 224 S HA 0.550 5.280 4.470 0.434 0.000 0.273 224 S C -1.354 173.309 174.600 0.105 0.000 1.168 224 S CA -1.088 57.076 58.200 -0.060 0.000 0.817 224 S CB 2.690 65.832 63.200 -0.095 0.000 1.146 224 S HN 0.183 nan 8.310 nan 0.000 0.475 225 D N 0.003 120.421 120.400 0.030 0.000 2.583 225 D HA 0.421 5.321 4.640 0.434 0.000 0.248 225 D C -1.388 175.024 176.300 0.186 0.000 1.209 225 D CA -0.395 53.715 54.000 0.183 0.000 0.848 225 D CB 2.228 43.242 40.800 0.356 0.000 1.431 225 D HN 0.640 nan 8.370 nan 0.000 0.436 226 Q N 0.493 120.415 119.800 0.203 0.000 2.340 226 Q HA 0.477 5.077 4.340 0.434 0.000 0.268 226 Q C -1.373 174.801 176.000 0.289 0.000 1.031 226 Q CA -0.662 55.349 55.803 0.346 0.000 0.804 226 Q CB 2.324 31.305 28.738 0.405 0.000 1.286 226 Q HN 0.322 nan 8.270 nan 0.000 0.448 227 Y N -0.126 120.380 120.300 0.342 0.000 2.364 227 Y HA 0.509 5.342 4.550 0.472 0.000 0.340 227 Y C 0.803 176.746 175.900 0.072 0.000 0.975 227 Y CA -0.823 57.411 58.100 0.224 0.000 1.089 227 Y CB 1.901 40.441 38.460 0.132 0.000 1.192 227 Y HN 0.752 nan 8.280 nan 0.000 0.454 228 G N 3.581 112.360 108.800 -0.035 0.000 2.365 228 G HA2 0.279 4.499 3.960 0.434 0.000 0.249 228 G HA3 0.279 4.499 3.960 0.434 0.000 0.249 228 G C -0.276 174.585 174.900 -0.066 0.000 1.288 228 G CA -0.673 44.184 45.100 -0.405 0.000 0.887 228 G HN 0.614 nan 8.290 nan 0.000 0.524 229 R N 1.915 122.387 120.500 -0.048 0.000 2.441 229 R HA 0.169 4.770 4.340 0.434 0.000 0.284 229 R C 1.249 177.587 176.300 0.063 0.000 1.070 229 R CA -0.816 55.325 56.100 0.069 0.000 1.047 229 R CB 1.521 31.894 30.300 0.122 0.000 1.016 229 R HN 0.345 nan 8.270 nan 0.000 0.477 230 V N 3.441 123.396 119.914 0.070 0.000 2.392 230 V HA -0.274 4.106 4.120 0.434 0.000 0.249 230 V C 1.788 177.931 176.094 0.081 0.000 1.059 230 V CA 1.829 64.147 62.300 0.031 0.000 1.051 230 V CB -0.661 31.197 31.823 0.058 0.000 0.658 230 V HN 0.736 nan 8.190 nan 0.000 0.455 231 F N 1.668 121.621 119.950 0.005 0.000 2.095 231 F HA -0.245 4.540 4.527 0.431 0.000 0.298 231 F C 2.395 178.218 175.800 0.037 0.000 1.104 231 F CA 2.451 60.450 58.000 -0.001 0.000 1.232 231 F CB -0.704 38.273 39.000 -0.037 0.000 0.987 231 F HN 0.156 nan 8.300 nan 0.000 0.475 232 T N -0.607 113.927 114.554 -0.034 0.000 2.777 232 T HA -0.159 4.452 4.350 0.434 0.000 0.266 232 T C 2.124 176.796 174.700 -0.047 0.000 1.040 232 T CA 1.641 63.699 62.100 -0.072 0.000 1.141 232 T CB -0.590 68.343 68.868 0.107 0.000 0.868 232 T HN 0.257 nan 8.240 nan 0.000 0.444 233 S N 0.144 115.823 115.700 -0.035 0.000 2.447 233 S HA -0.061 4.669 4.470 0.434 0.000 0.233 233 S C 1.515 175.941 174.600 -0.290 0.000 1.006 233 S CA 0.377 58.467 58.200 -0.183 0.000 0.957 233 S CB -0.374 62.504 63.200 -0.537 0.000 0.773 233 S HN 0.573 nan 8.310 nan 0.000 0.507 234 W N 2.545 123.607 121.300 -0.397 0.000 2.335 234 W HA -0.234 4.685 4.660 0.430 0.000 0.311 234 W C 2.376 178.704 176.519 -0.319 0.000 1.213 234 W CA 2.031 59.148 57.345 -0.380 0.000 1.274 234 W CB -0.490 28.761 29.460 -0.348 0.000 1.148 234 W HN 0.457 nan 8.180 nan 0.000 0.498 235 T N -2.499 111.951 114.554 -0.174 0.000 3.044 235 T HA 0.254 4.865 4.350 0.434 0.000 0.255 235 T C 1.640 176.164 174.700 -0.293 0.000 1.073 235 T CA 1.017 62.977 62.100 -0.232 0.000 1.125 235 T CB -0.348 68.423 68.868 -0.162 0.000 0.908 235 T HN 0.343 nan 8.240 nan 0.000 0.480 236 G N 1.387 109.994 108.800 -0.322 0.000 2.652 236 G HA2 -0.218 4.002 3.960 0.434 0.000 0.318 236 G HA3 -0.218 4.002 3.960 0.434 0.000 0.318 236 G C 1.056 175.389 174.900 -0.944 0.000 1.295 236 G CA 0.280 44.990 45.100 -0.650 0.000 0.999 236 G HN 1.114 nan 8.290 nan 0.000 0.548 237 G N -0.154 107.956 108.800 -1.149 0.000 2.920 237 G HA2 0.495 4.715 3.960 0.434 0.000 0.208 237 G HA3 0.495 4.715 3.960 0.434 0.000 0.208 237 G C 1.596 176.339 174.900 -0.262 0.000 1.159 237 G CA 1.587 46.304 45.100 -0.638 0.000 0.784 237 G HN 2.538 nan 8.290 nan 0.000 0.535 238 G N -2.115 106.537 108.800 -0.247 0.000 2.159 238 G HA2 0.286 4.506 3.960 0.434 0.000 0.227 238 G HA3 0.286 4.506 3.960 0.434 0.000 0.227 238 G C 0.164 174.986 174.900 -0.129 0.000 0.986 238 G CA 0.327 45.336 45.100 -0.152 0.000 0.651 238 G HN 1.611 nan 8.290 nan 0.000 0.523 239 A N -1.294 121.446 122.820 -0.134 0.000 2.612 239 A HA 1.010 5.590 4.320 0.434 0.000 0.293 239 A C 1.109 178.640 177.584 -0.087 0.000 1.075 239 A CA 0.867 52.843 52.037 -0.102 0.000 0.680 239 A CB 0.314 19.278 19.000 -0.061 0.000 1.279 239 A HN 1.772 nan 8.150 nan 0.000 0.411 240 A N 0.501 123.264 122.820 -0.095 0.000 1.958 240 A HA 0.079 4.659 4.320 0.434 0.000 0.221 240 A C 2.072 179.802 177.584 0.243 0.000 1.178 240 A CA 2.934 54.940 52.037 -0.051 0.000 0.642 240 A CB -0.868 18.037 19.000 -0.159 0.000 0.816 240 A HN 2.177 nan 8.150 nan 0.000 0.453 241 A N -0.570 122.353 122.820 0.171 0.000 2.235 241 A HA 0.244 4.824 4.320 0.434 0.000 0.208 241 A C 1.597 179.234 177.584 0.088 0.000 1.172 241 A CA 1.453 53.590 52.037 0.165 0.000 0.786 241 A CB -0.476 18.578 19.000 0.089 0.000 0.804 241 A HN 1.146 nan 8.150 nan 0.000 0.479 242 S N -0.840 114.899 115.700 0.067 0.000 3.021 242 S HA 0.411 5.141 4.470 0.434 0.000 0.252 242 S C 0.034 174.670 174.600 0.061 0.000 0.996 242 S CA -0.456 57.744 58.200 -0.000 0.000 1.084 242 S CB -0.189 62.955 63.200 -0.094 0.000 1.021 242 S HN 0.768 nan 8.310 nan 0.000 0.566 243 R N -0.522 120.108 120.500 0.217 0.000 2.752 243 R HA 0.581 5.181 4.340 0.434 0.000 0.271 243 R C -0.662 175.619 176.300 -0.032 0.000 1.026 243 R CA -1.042 55.073 56.100 0.024 0.000 0.901 243 R CB 0.184 30.330 30.300 -0.256 0.000 1.243 243 R HN 0.100 nan 8.270 nan 0.000 0.463 244 L N 0.850 121.788 121.223 -0.474 0.000 2.354 244 L HA 0.029 4.629 4.340 0.434 0.000 0.212 244 L C 2.345 178.691 176.870 -0.872 0.000 1.091 244 L CA 1.081 55.592 54.840 -0.549 0.000 0.828 244 L CB -0.016 41.642 42.059 -0.668 0.000 0.973 244 L HN 0.916 nan 8.230 nan 0.000 0.461 245 S N 0.100 114.945 115.700 -1.424 0.000 2.365 245 S HA -0.252 4.478 4.470 0.434 0.000 0.225 245 S C 1.392 175.443 174.600 -0.914 0.000 1.039 245 S CA 1.865 58.993 58.200 -1.787 0.000 1.033 245 S CB -0.654 61.592 63.200 -1.589 0.000 0.887 245 S HN 0.413 nan 8.310 nan 0.000 0.447 246 D N 0.937 120.843 120.400 -0.823 0.000 2.178 246 D HA -0.045 4.855 4.640 0.434 0.000 0.201 246 D C 1.410 177.246 176.300 -0.772 0.000 0.980 246 D CA 1.344 54.841 54.000 -0.837 0.000 0.842 246 D CB -0.322 39.777 40.800 -1.170 0.000 0.948 246 D HN 0.702 nan 8.370 nan 0.000 0.472 247 W N 0.227 121.329 121.300 -0.330 0.000 2.539 247 W HA 0.243 5.165 4.660 0.437 0.000 0.281 247 W C 1.836 178.240 176.519 -0.190 0.000 1.220 247 W CA -0.103 57.054 57.345 -0.313 0.000 1.332 247 W CB -0.256 28.850 29.460 -0.591 0.000 1.095 247 W HN -0.106 nan 8.180 nan 0.000 0.571 248 L N -0.267 120.910 121.223 -0.077 0.000 2.307 248 L HA 0.065 4.665 4.340 0.434 0.000 0.211 248 L C 0.381 177.454 176.870 0.340 0.000 1.099 248 L CA 0.923 55.832 54.840 0.115 0.000 0.816 248 L CB -0.231 41.728 42.059 -0.167 0.000 0.952 248 L HN -0.146 nan 8.230 nan 0.000 0.455 249 D N -0.219 120.282 120.400 0.168 0.000 2.607 249 D HA 0.134 5.034 4.640 0.434 0.000 0.318 249 D C -1.602 174.747 176.300 0.081 0.000 1.212 249 D CA -1.853 52.308 54.000 0.268 0.000 0.861 249 D CB 0.819 41.881 40.800 0.436 0.000 1.064 249 D HN -0.071 nan 8.370 nan 0.000 0.500 250 P HA -0.050 nan 4.420 nan 0.000 0.219 250 P C 1.065 178.375 177.300 0.016 0.000 1.150 250 P CA 0.505 63.607 63.100 0.004 0.000 0.814 250 P CB 0.253 31.995 31.700 0.070 0.000 0.787 251 A N -0.374 122.479 122.820 0.056 0.000 2.239 251 A HA 0.100 4.680 4.320 0.434 0.000 0.209 251 A C 1.295 178.903 177.584 0.040 0.000 1.171 251 A CA 0.576 52.639 52.037 0.043 0.000 0.768 251 A CB -1.344 17.690 19.000 0.057 0.000 0.790 251 A HN 0.125 nan 8.150 nan 0.000 0.478 252 S N -0.939 114.790 115.700 0.047 0.000 3.486 252 S HA -0.216 4.514 4.470 0.434 0.000 0.371 252 S C 1.396 176.035 174.600 0.065 0.000 1.001 252 S CA 1.246 59.478 58.200 0.052 0.000 1.164 252 S CB -1.631 61.576 63.200 0.012 0.000 0.911 252 S HN 1.229 nan 8.310 nan 0.000 0.472 253 T N -1.931 112.674 114.554 0.084 0.000 2.962 253 T HA 0.266 4.876 4.350 0.434 0.000 0.270 253 T C 1.885 176.623 174.700 0.063 0.000 1.088 253 T CA 1.276 63.413 62.100 0.062 0.000 1.127 253 T CB -0.460 68.441 68.868 0.056 0.000 0.883 253 T HN 1.902 nan 8.240 nan 0.000 0.493 254 G N 1.218 110.083 108.800 0.109 0.000 2.159 254 G HA2 -0.047 4.174 3.960 0.434 0.000 0.256 254 G HA3 -0.047 4.174 3.960 0.434 0.000 0.256 254 G C 0.310 175.251 174.900 0.069 0.000 0.977 254 G CA 0.033 45.190 45.100 0.094 0.000 0.652 254 G HN 1.306 nan 8.290 nan 0.000 0.531 255 A N -0.104 122.767 122.820 0.084 0.000 2.546 255 A HA 0.501 5.082 4.320 0.434 0.000 0.243 255 A C 1.405 179.008 177.584 0.032 0.000 1.063 255 A CA 1.177 53.210 52.037 -0.008 0.000 0.757 255 A CB 0.310 19.289 19.000 -0.036 0.000 0.991 255 A HN 0.382 nan 8.150 nan 0.000 0.503 256 Q N 0.478 120.229 119.800 -0.081 0.000 2.339 256 Q HA 0.175 4.776 4.340 0.434 0.000 0.205 256 Q C -0.430 175.691 176.000 0.202 0.000 0.925 256 Q CA 0.919 56.749 55.803 0.044 0.000 0.898 256 Q CB 0.128 28.927 28.738 0.103 0.000 1.013 256 Q HN 0.863 nan 8.270 nan 0.000 0.504 257 F N -0.771 119.122 119.950 -0.094 0.000 2.693 257 F HA 0.654 5.441 4.527 0.433 0.000 0.309 257 F C -0.976 174.518 175.800 -0.511 0.000 1.129 257 F CA -1.890 55.945 58.000 -0.275 0.000 0.948 257 F CB 0.894 39.845 39.000 -0.083 0.000 1.315 257 F HN -0.141 nan 8.300 nan 0.000 0.447 258 I N -1.262 118.972 120.570 -0.561 0.000 3.095 258 I HA 0.686 5.116 4.170 0.434 0.000 0.310 258 I C -1.440 174.551 176.117 -0.211 0.000 1.196 258 I CA -0.879 60.133 61.300 -0.480 0.000 0.985 258 I CB 2.387 39.986 38.000 -0.669 0.000 1.250 258 I HN 0.502 nan 8.210 nan 0.000 0.446 259 D N 1.602 121.945 120.400 -0.095 0.000 2.478 259 D HA 0.481 5.381 4.640 0.434 0.000 0.263 259 D C 0.135 176.437 176.300 0.003 0.000 1.153 259 D CA -0.076 53.935 54.000 0.017 0.000 1.038 259 D CB 1.674 42.513 40.800 0.065 0.000 1.120 259 D HN 0.858 nan 8.370 nan 0.000 0.564 260 G N -0.617 108.244 108.800 0.102 0.000 2.621 260 G HA2 0.455 4.675 3.960 0.434 0.000 0.271 260 G HA3 0.455 4.675 3.960 0.434 0.000 0.271 260 G C -1.069 173.743 174.900 -0.146 0.000 1.236 260 G CA -0.101 44.991 45.100 -0.013 0.000 0.958 260 G HN 0.283 nan 8.290 nan 0.000 0.512 261 L N -0.207 120.762 121.223 -0.423 0.000 2.438 261 L HA 0.497 5.098 4.340 0.434 0.000 0.270 261 L C -1.058 175.661 176.870 -0.252 0.000 0.972 261 L CA -0.787 53.913 54.840 -0.233 0.000 0.831 261 L CB 2.140 44.080 42.059 -0.198 0.000 1.273 261 L HN 0.486 nan 8.230 nan 0.000 0.405 262 D N 1.200 121.629 120.400 0.048 0.000 2.388 262 D HA 0.492 5.393 4.640 0.434 0.000 0.254 262 D C -0.159 176.322 176.300 0.302 0.000 1.111 262 D CA 0.016 54.192 54.000 0.294 0.000 0.993 262 D CB 1.744 42.773 40.800 0.382 0.000 1.118 262 D HN 0.659 nan 8.370 nan 0.000 0.502 263 S N 0.000 115.928 115.700 0.380 0.000 2.498 263 S HA 0.000 4.730 4.470 0.434 0.000 0.327 263 S CA 0.000 58.410 58.200 0.350 0.000 1.107 263 S CB 0.000 63.368 63.200 0.280 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517