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 4dbv_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 1 V N 3.759 123.651 119.914 -0.037 0.000 2.485 1 V HA 0.286 4.405 4.120 -0.001 0.000 0.287 1 V C -0.259 175.805 176.094 -0.049 0.000 1.022 1 V CA 0.074 62.350 62.300 -0.041 0.000 1.067 1 V CB 0.369 32.164 31.823 -0.047 0.000 0.967 1 V HN 0.383 nan 8.190 nan 0.000 0.479 2 K N 5.839 126.215 120.400 -0.041 0.000 2.312 2 K HA 0.474 4.794 4.320 -0.001 0.000 0.287 2 K C -0.742 175.815 176.600 -0.071 0.000 1.062 2 K CA -0.384 55.878 56.287 -0.041 0.000 0.934 2 K CB 1.578 34.070 32.500 -0.013 0.000 1.027 2 K HN 0.527 nan 8.250 nan 0.000 0.478 3 V N 1.634 121.497 119.914 -0.085 0.000 2.667 3 V HA 0.579 4.698 4.120 -0.001 0.000 0.308 3 V C 0.353 176.370 176.094 -0.128 0.000 1.048 3 V CA -0.789 61.432 62.300 -0.131 0.000 0.928 3 V CB 2.048 33.798 31.823 -0.122 0.000 1.004 3 V HN 0.947 nan 8.190 nan 0.000 0.444 4 G N 2.940 111.583 108.800 -0.261 0.000 2.542 4 G HA2 0.763 4.722 3.960 -0.001 0.000 0.311 4 G HA3 0.763 4.722 3.960 -0.001 0.000 0.311 4 G C -1.358 173.388 174.900 -0.256 0.000 1.298 4 G CA -0.537 44.396 45.100 -0.278 0.000 0.973 4 G HN 0.569 nan 8.290 nan 0.000 0.487 5 I N 1.538 122.113 120.570 0.008 0.000 2.389 5 I HA 0.229 4.399 4.170 -0.001 0.000 0.288 5 I C -0.631 175.617 176.117 0.218 0.000 0.999 5 I CA -0.878 60.482 61.300 0.100 0.000 1.129 5 I CB 2.165 40.318 38.000 0.255 0.000 1.288 5 I HN 0.300 nan 8.210 nan 0.000 0.444 6 N N 4.918 123.739 118.700 0.203 0.000 2.485 6 N HA 0.577 5.317 4.740 -0.001 0.000 0.243 6 N C -0.274 175.416 175.510 0.300 0.000 0.987 6 N CA 0.157 53.408 53.050 0.335 0.000 0.940 6 N CB 1.126 39.874 38.487 0.435 0.000 1.122 6 N HN 0.838 nan 8.380 nan 0.000 0.509 7 G N 2.962 111.939 108.800 0.296 0.000 3.055 7 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.654 7 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.654 7 G C -0.793 174.298 174.900 0.319 0.000 1.134 7 G CA -0.823 44.433 45.100 0.259 0.000 1.049 7 G HN 0.458 nan 8.290 nan 0.000 0.458 8 F N 3.575 123.589 119.950 0.106 0.000 2.752 8 F HA 0.534 5.062 4.527 0.000 0.000 0.332 8 F C 1.154 176.997 175.800 0.072 0.000 1.188 8 F CA -0.141 57.909 58.000 0.084 0.000 1.296 8 F CB 0.030 39.064 39.000 0.058 0.000 1.526 8 F HN 0.618 nan 8.300 nan 0.000 0.576 9 G N 1.115 109.966 108.800 0.084 0.000 2.782 9 G HA2 0.183 4.143 3.960 -0.001 0.000 0.201 9 G HA3 0.183 4.143 3.960 -0.001 0.000 0.201 9 G C 1.022 175.906 174.900 -0.026 0.000 1.374 9 G CA -0.433 44.685 45.100 0.029 0.000 1.039 9 G HN 0.105 nan 8.290 nan 0.000 0.576 10 R N -0.709 119.803 120.500 0.020 0.000 2.096 10 R HA -0.081 4.258 4.340 -0.001 0.000 0.240 10 R C 2.307 178.633 176.300 0.045 0.000 1.139 10 R CA 0.958 57.079 56.100 0.035 0.000 0.952 10 R CB -0.818 29.524 30.300 0.071 0.000 0.854 10 R HN 0.390 nan 8.270 nan 0.000 0.436 11 I N -0.397 120.216 120.570 0.072 0.000 2.406 11 I HA -0.047 4.122 4.170 -0.001 0.000 0.249 11 I C 2.364 178.531 176.117 0.085 0.000 1.122 11 I CA 1.218 62.584 61.300 0.110 0.000 1.431 11 I CB -1.645 36.454 38.000 0.165 0.000 1.087 11 I HN 0.188 nan 8.210 nan 0.000 0.424 12 G N 1.012 109.855 108.800 0.072 0.000 2.418 12 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 12 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 12 G C 1.877 176.751 174.900 -0.042 0.000 1.158 12 G CA 0.280 45.448 45.100 0.114 0.000 0.771 12 G HN 0.306 nan 8.290 nan 0.000 0.545 13 R N 0.142 120.435 120.500 -0.345 0.000 2.090 13 R HA 0.028 4.367 4.340 -0.001 0.000 0.228 13 R C 2.139 178.359 176.300 -0.134 0.000 1.110 13 R CA 0.913 56.679 56.100 -0.556 0.000 0.973 13 R CB -0.236 29.674 30.300 -0.651 0.000 0.869 13 R HN 0.277 nan 8.270 nan 0.000 0.440 14 N N 0.397 119.065 118.700 -0.053 0.000 2.409 14 N HA -0.069 4.671 4.740 -0.001 0.000 0.179 14 N C 1.709 177.215 175.510 -0.006 0.000 1.032 14 N CA 0.727 53.767 53.050 -0.017 0.000 0.898 14 N CB 0.256 38.739 38.487 -0.006 0.000 0.971 14 N HN 0.030 nan 8.380 nan 0.000 0.441 15 V N 0.663 120.595 119.914 0.030 0.000 2.488 15 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 15 V C 1.929 178.032 176.094 0.015 0.000 1.046 15 V CA 0.952 63.251 62.300 -0.002 0.000 1.053 15 V CB -0.567 31.280 31.823 0.040 0.000 0.679 15 V HN 0.114 nan 8.190 nan 0.000 0.458 16 F N 1.367 121.315 119.950 -0.005 0.000 2.075 16 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 16 F C 2.644 178.434 175.800 -0.016 0.000 1.113 16 F CA 1.784 59.814 58.000 0.050 0.000 1.218 16 F CB -0.263 38.844 39.000 0.178 0.000 0.984 16 F HN -0.049 nan 8.300 nan 0.000 0.472 17 R N 0.106 120.738 120.500 0.220 0.000 2.083 17 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 17 R C 2.394 178.669 176.300 -0.043 0.000 1.137 17 R CA 1.413 57.574 56.100 0.101 0.000 0.951 17 R CB -1.083 29.244 30.300 0.044 0.000 0.851 17 R HN 0.409 nan 8.270 nan 0.000 0.434 18 A N 1.256 123.984 122.820 -0.154 0.000 1.902 18 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 18 A C 2.382 179.794 177.584 -0.287 0.000 1.181 18 A CA 1.681 53.484 52.037 -0.390 0.000 0.623 18 A CB -0.561 17.984 19.000 -0.758 0.000 0.818 18 A HN 0.412 nan 8.150 nan 0.000 0.443 19 A N -0.312 122.359 122.820 -0.249 0.000 1.969 19 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 19 A C 2.114 179.562 177.584 -0.228 0.000 1.169 19 A CA 1.272 53.160 52.037 -0.247 0.000 0.635 19 A CB -0.560 18.255 19.000 -0.308 0.000 0.810 19 A HN 0.478 nan 8.150 nan 0.000 0.445 20 L N 0.138 121.228 121.223 -0.221 0.000 2.021 20 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 20 L C 2.304 179.123 176.870 -0.085 0.000 1.074 20 L CA 1.991 56.743 54.840 -0.146 0.000 0.760 20 L CB -0.464 41.565 42.059 -0.050 0.000 0.889 20 L HN 0.512 nan 8.230 nan 0.000 0.433 21 K N -0.537 119.826 120.400 -0.062 0.000 2.505 21 K HA -0.003 4.317 4.320 -0.001 0.000 0.192 21 K C 0.239 176.817 176.600 -0.036 0.000 1.025 21 K CA 0.166 56.435 56.287 -0.029 0.000 1.086 21 K CB -0.505 32.000 32.500 0.009 0.000 0.840 21 K HN 0.170 nan 8.250 nan 0.000 0.514 22 N N 2.395 121.054 118.700 -0.068 0.000 2.443 22 N HA 0.171 4.911 4.740 -0.001 0.000 0.269 22 N C -2.029 173.442 175.510 -0.065 0.000 0.985 22 N CA -1.865 51.148 53.050 -0.061 0.000 0.921 22 N CB 2.004 40.444 38.487 -0.077 0.000 1.195 22 N HN -0.138 nan 8.380 nan 0.000 0.492 23 P HA 0.065 nan 4.420 nan 0.000 0.236 23 P C 0.119 177.394 177.300 -0.042 0.000 1.177 23 P CA 0.504 63.579 63.100 -0.042 0.000 0.773 23 P CB 0.849 32.532 31.700 -0.028 0.000 0.878 24 D N 1.041 121.415 120.400 -0.043 0.000 2.103 24 D HA -0.013 4.627 4.640 -0.001 0.000 0.199 24 D C 1.477 177.746 176.300 -0.052 0.000 0.978 24 D CA 0.720 54.696 54.000 -0.041 0.000 0.829 24 D CB -0.291 40.488 40.800 -0.035 0.000 0.981 24 D HN 0.349 nan 8.370 nan 0.000 0.464 25 I N -1.411 119.118 120.570 -0.069 0.000 2.797 25 I HA 0.407 4.576 4.170 -0.001 0.000 0.310 25 I C -0.360 175.698 176.117 -0.098 0.000 0.990 25 I CA -0.672 60.577 61.300 -0.084 0.000 1.228 25 I CB 1.828 39.767 38.000 -0.101 0.000 1.406 25 I HN -0.246 nan 8.210 nan 0.000 0.534 26 E N 4.366 124.506 120.200 -0.100 0.000 2.334 26 E HA 0.327 4.677 4.350 -0.001 0.000 0.280 26 E C -1.890 174.646 176.600 -0.107 0.000 0.899 26 E CA -0.701 55.636 56.400 -0.106 0.000 0.813 26 E CB 2.136 31.797 29.700 -0.065 0.000 1.318 26 E HN 0.632 nan 8.360 nan 0.000 0.399 27 V N 5.294 125.111 119.914 -0.162 0.000 2.439 27 V HA 0.047 4.167 4.120 -0.001 0.000 0.271 27 V C 1.255 177.346 176.094 -0.005 0.000 1.040 27 V CA 0.160 62.397 62.300 -0.105 0.000 1.002 27 V CB 0.885 32.589 31.823 -0.198 0.000 1.000 27 V HN 0.670 nan 8.190 nan 0.000 0.477 28 V N 2.023 121.958 119.914 0.035 0.000 3.661 28 V HA 0.783 4.903 4.120 -0.001 0.000 0.271 28 V C 0.566 176.723 176.094 0.106 0.000 1.315 28 V CA 0.718 63.058 62.300 0.067 0.000 1.072 28 V CB 0.140 31.996 31.823 0.054 0.000 0.830 28 V HN 0.937 nan 8.190 nan 0.000 0.443 29 A N 0.240 123.141 122.820 0.136 0.000 2.605 29 A HA 0.813 5.133 4.320 -0.001 0.000 0.294 29 A C -1.000 176.681 177.584 0.161 0.000 1.062 29 A CA 0.041 52.173 52.037 0.159 0.000 0.682 29 A CB 1.870 21.018 19.000 0.247 0.000 1.278 29 A HN 1.492 nan 8.150 nan 0.000 0.410 30 V N -0.640 119.312 119.914 0.063 0.000 2.841 30 V HA 0.910 5.030 4.120 -0.001 0.000 0.310 30 V C -0.957 175.152 176.094 0.024 0.000 1.090 30 V CA -0.797 61.490 62.300 -0.022 0.000 0.930 30 V CB 1.810 33.322 31.823 -0.519 0.000 1.014 30 V HN 1.151 nan 8.190 nan 0.000 0.425 31 N N 1.661 120.439 118.700 0.131 0.000 2.296 31 N HA 0.754 5.493 4.740 -0.001 0.000 0.294 31 N C -1.421 174.175 175.510 0.143 0.000 1.033 31 N CA -0.068 53.054 53.050 0.121 0.000 0.839 31 N CB 2.342 40.938 38.487 0.182 0.000 1.395 31 N HN 1.146 nan 8.380 nan 0.000 0.479 32 D N -0.508 119.955 120.400 0.105 0.000 2.653 32 D HA 0.230 4.870 4.640 -0.001 0.000 0.258 32 D C 0.386 176.745 176.300 0.098 0.000 1.252 32 D CA -0.410 53.671 54.000 0.135 0.000 0.777 32 D CB 1.209 42.109 40.800 0.166 0.000 1.339 32 D HN 0.463 nan 8.370 nan 0.000 0.422 33 T N -1.179 113.435 114.554 0.100 0.000 2.995 33 T HA 0.229 4.578 4.350 -0.001 0.000 0.269 33 T C 1.273 176.010 174.700 0.062 0.000 1.091 33 T CA 0.416 62.560 62.100 0.074 0.000 1.128 33 T CB -0.286 68.623 68.868 0.069 0.000 0.891 33 T HN 0.346 nan 8.240 nan 0.000 0.492 37 A N 0.247 123.077 122.820 0.015 0.000 1.883 37 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 37 A C 2.011 179.615 177.584 0.033 0.000 1.186 37 A CA 2.407 54.448 52.037 0.008 0.000 0.624 37 A CB -0.776 18.222 19.000 -0.003 0.000 0.822 37 A HN 0.723 nan 8.150 nan 0.000 0.444 38 N N -0.886 117.838 118.700 0.039 0.000 2.120 38 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 38 N C 1.661 177.224 175.510 0.088 0.000 1.024 38 N CA 1.812 54.896 53.050 0.056 0.000 0.852 38 N CB -0.326 38.184 38.487 0.039 0.000 1.003 38 N HN 0.454 nan 8.380 nan 0.000 0.424 39 T N 1.031 115.632 114.554 0.078 0.000 2.777 39 T HA -0.001 4.348 4.350 -0.001 0.000 0.266 39 T C 1.875 176.665 174.700 0.151 0.000 1.040 39 T CA 0.721 62.882 62.100 0.102 0.000 1.141 39 T CB -0.234 68.679 68.868 0.075 0.000 0.868 39 T HN 0.133 nan 8.240 nan 0.000 0.444 40 L N 0.806 122.111 121.223 0.137 0.000 2.046 40 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 40 L C 3.094 180.068 176.870 0.173 0.000 1.077 40 L CA 1.264 56.221 54.840 0.194 0.000 0.747 40 L CB -0.785 41.380 42.059 0.176 0.000 0.896 40 L HN 0.240 nan 8.230 nan 0.000 0.432 41 A N -0.531 122.358 122.820 0.115 0.000 1.933 41 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 41 A C 2.099 179.733 177.584 0.084 0.000 1.175 41 A CA 1.959 54.039 52.037 0.072 0.000 0.628 41 A CB -0.805 18.229 19.000 0.056 0.000 0.814 41 A HN 0.504 nan 8.150 nan 0.000 0.444 42 H N -0.239 118.869 119.070 0.064 0.000 2.326 42 H HA 0.059 4.614 4.556 -0.001 0.000 0.301 42 H C 1.696 177.088 175.328 0.106 0.000 1.081 42 H CA 1.839 57.956 56.048 0.115 0.000 1.334 42 H CB -0.191 29.655 29.762 0.140 0.000 1.385 42 H HN 0.358 nan 8.280 nan 0.000 0.504 43 L N -0.277 121.032 121.223 0.143 0.000 2.275 43 L HA -0.094 4.245 4.340 -0.001 0.000 0.215 43 L C 2.120 178.956 176.870 -0.056 0.000 1.119 43 L CA 0.377 55.251 54.840 0.057 0.000 0.790 43 L CB -0.186 41.923 42.059 0.085 0.000 0.919 43 L HN 0.314 nan 8.230 nan 0.000 0.443 44 L N -0.179 120.998 121.223 -0.075 0.000 2.131 44 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 44 L C 2.419 179.183 176.870 -0.176 0.000 1.087 44 L CA 1.677 56.426 54.840 -0.150 0.000 0.767 44 L CB -0.441 41.548 42.059 -0.117 0.000 0.917 44 L HN 0.069 nan 8.230 nan 0.000 0.441 45 K N -1.423 118.820 120.400 -0.262 0.000 2.031 45 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 45 K C -0.353 175.886 176.600 -0.602 0.000 1.049 45 K CA 0.860 56.861 56.287 -0.477 0.000 0.939 45 K CB -0.019 32.059 32.500 -0.703 0.000 0.717 45 K HN 0.204 nan 8.250 nan 0.000 0.438 46 Y N 0.905 121.092 120.300 -0.188 0.000 2.342 46 Y HA 0.264 4.814 4.550 -0.001 0.000 0.338 46 Y C -0.597 175.248 175.900 -0.093 0.000 0.965 46 Y CA -1.360 56.646 58.100 -0.157 0.000 1.159 46 Y CB 1.322 39.627 38.460 -0.258 0.000 1.157 46 Y HN -0.029 nan 8.280 nan 0.000 0.486 47 D N 1.356 121.806 120.400 0.084 0.000 2.593 47 D HA 0.199 4.839 4.640 -0.001 0.000 0.251 47 D C 0.150 176.477 176.300 0.046 0.000 1.140 47 D CA -0.154 53.883 54.000 0.062 0.000 0.855 47 D CB 1.944 42.791 40.800 0.079 0.000 1.267 47 D HN 0.529 nan 8.370 nan 0.000 0.532 48 S N 1.767 117.482 115.700 0.025 0.000 2.442 48 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 48 S C 1.780 176.345 174.600 -0.058 0.000 1.007 48 S CA 0.589 58.789 58.200 -0.000 0.000 0.965 48 S CB 0.373 63.579 63.200 0.010 0.000 0.773 48 S HN 0.473 nan 8.310 nan 0.000 0.504 49 V N 0.069 119.902 119.914 -0.136 0.000 2.922 49 V HA 0.088 4.208 4.120 -0.001 0.000 0.242 49 V C 1.165 177.020 176.094 -0.399 0.000 1.094 49 V CA 0.741 62.849 62.300 -0.319 0.000 1.106 49 V CB -0.269 31.252 31.823 -0.504 0.000 0.799 49 V HN 0.492 nan 8.190 nan 0.000 0.474 50 H N 0.145 119.219 119.070 0.006 0.000 2.592 50 H HA 0.485 5.041 4.556 -0.001 0.000 0.279 50 H C 1.207 176.540 175.328 0.008 0.000 1.089 50 H CA 0.688 56.740 56.048 0.006 0.000 1.150 50 H CB 0.406 30.176 29.762 0.012 0.000 1.575 50 H HN 0.446 nan 8.280 nan 0.000 0.547 51 G N 1.859 110.709 108.800 0.083 0.000 2.750 51 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.228 51 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.228 51 G C -0.245 174.694 174.900 0.065 0.000 1.367 51 G CA -0.722 44.421 45.100 0.072 0.000 0.871 51 G HN 0.377 nan 8.290 nan 0.000 0.560 52 R N -0.945 119.587 120.500 0.053 0.000 2.594 52 R HA 0.398 4.738 4.340 -0.001 0.000 0.272 52 R C 0.481 176.758 176.300 -0.039 0.000 1.074 52 R CA -0.595 55.494 56.100 -0.019 0.000 1.105 52 R CB 0.689 30.988 30.300 -0.001 0.000 1.008 52 R HN 0.567 nan 8.270 nan 0.000 0.472 53 L N 3.474 124.638 121.223 -0.099 0.000 2.319 53 L HA 0.055 4.395 4.340 -0.001 0.000 0.280 53 L C -0.164 176.681 176.870 -0.042 0.000 1.099 53 L CA -0.002 54.807 54.840 -0.051 0.000 0.828 53 L CB 0.660 42.681 42.059 -0.063 0.000 1.150 53 L HN 0.579 nan 8.230 nan 0.000 0.442 54 D N 5.654 126.050 120.400 -0.006 0.000 2.494 54 D HA 0.493 5.133 4.640 -0.001 0.000 0.217 54 D C -0.699 175.608 176.300 0.012 0.000 1.153 54 D CA -0.067 53.932 54.000 -0.000 0.000 0.954 54 D CB 0.722 41.526 40.800 0.008 0.000 1.034 54 D HN 0.688 nan 8.370 nan 0.000 0.518 55 A N 2.662 125.485 122.820 0.006 0.000 2.585 55 A HA 0.324 4.644 4.320 -0.001 0.000 0.299 55 A C -0.985 176.604 177.584 0.008 0.000 1.047 55 A CA -0.959 51.093 52.037 0.025 0.000 0.723 55 A CB 0.856 19.894 19.000 0.063 0.000 1.275 55 A HN 0.342 nan 8.150 nan 0.000 0.408 56 E N 0.937 121.147 120.200 0.017 0.000 2.223 56 E HA 0.435 4.785 4.350 -0.001 0.000 0.282 56 E C -0.740 175.868 176.600 0.013 0.000 1.046 56 E CA -0.322 56.083 56.400 0.008 0.000 0.857 56 E CB 1.516 31.225 29.700 0.016 0.000 1.055 56 E HN 0.368 nan 8.360 nan 0.000 0.409 57 V N 3.075 122.983 119.914 -0.010 0.000 2.459 57 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 57 V C -0.122 175.972 176.094 0.001 0.000 1.029 57 V CA -0.395 61.899 62.300 -0.010 0.000 0.874 57 V CB 1.658 33.451 31.823 -0.051 0.000 0.985 57 V HN 0.653 nan 8.190 nan 0.000 0.438 58 S N 2.712 118.419 115.700 0.012 0.000 2.685 58 S HA 0.764 5.233 4.470 -0.001 0.000 0.282 58 S C -1.012 173.599 174.600 0.018 0.000 1.159 58 S CA -0.738 57.474 58.200 0.020 0.000 0.833 58 S CB 2.241 65.455 63.200 0.023 0.000 1.151 58 S HN 0.387 nan 8.310 nan 0.000 0.485 59 V N 2.370 122.298 119.914 0.022 0.000 2.444 59 V HA 0.500 4.619 4.120 -0.001 0.000 0.294 59 V C -0.527 175.577 176.094 0.016 0.000 1.022 59 V CA -0.651 61.660 62.300 0.017 0.000 0.850 59 V CB 1.494 33.330 31.823 0.022 0.000 0.992 59 V HN 0.896 nan 8.190 nan 0.000 0.426 60 N N 4.025 122.733 118.700 0.013 0.000 2.626 60 N HA 0.463 5.203 4.740 -0.001 0.000 0.242 60 N C 0.640 176.155 175.510 0.008 0.000 1.005 60 N CA 0.761 53.818 53.050 0.012 0.000 0.905 60 N CB 1.422 39.917 38.487 0.013 0.000 1.128 60 N HN 0.950 nan 8.380 nan 0.000 0.512 61 G N 4.133 112.937 108.800 0.008 0.000 2.557 61 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.292 61 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.292 61 G C 0.395 175.297 174.900 0.003 0.000 1.162 61 G CA 0.120 45.223 45.100 0.005 0.000 0.964 61 G HN 0.615 nan 8.290 nan 0.000 0.541 62 N N 2.614 121.313 118.700 -0.001 0.000 2.230 62 N HA 0.187 4.927 4.740 -0.001 0.000 0.202 62 N C 0.244 175.748 175.510 -0.011 0.000 1.119 62 N CA 0.417 53.464 53.050 -0.006 0.000 0.851 62 N CB 0.054 38.536 38.487 -0.009 0.000 0.990 62 N HN 0.637 nan 8.380 nan 0.000 0.497 63 N N -0.393 118.302 118.700 -0.007 0.000 2.362 63 N HA 0.455 5.194 4.740 -0.001 0.000 0.299 63 N C -0.796 174.708 175.510 -0.010 0.000 1.170 63 N CA -0.667 52.376 53.050 -0.011 0.000 0.825 63 N CB 2.022 40.508 38.487 -0.002 0.000 1.299 63 N HN -0.163 nan 8.380 nan 0.000 0.502 64 L N 1.089 122.299 121.223 -0.020 0.000 2.357 64 L HA 0.550 4.889 4.340 -0.001 0.000 0.273 64 L C -0.661 176.217 176.870 0.014 0.000 1.080 64 L CA -0.903 53.926 54.840 -0.017 0.000 0.803 64 L CB 1.177 43.198 42.059 -0.063 0.000 1.174 64 L HN 0.212 nan 8.230 nan 0.000 0.443 65 V N 3.411 123.339 119.914 0.023 0.000 2.376 65 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 65 V C -0.268 175.856 176.094 0.051 0.000 1.015 65 V CA -0.548 61.775 62.300 0.039 0.000 0.834 65 V CB 1.902 33.743 31.823 0.030 0.000 1.001 65 V HN 0.423 nan 8.190 nan 0.000 0.428 66 V N 4.910 124.877 119.914 0.087 0.000 2.376 66 V HA 0.489 4.609 4.120 -0.001 0.000 0.287 66 V C 0.312 176.464 176.094 0.096 0.000 1.015 66 V CA -0.703 61.664 62.300 0.113 0.000 0.834 66 V CB 1.296 33.257 31.823 0.230 0.000 1.001 66 V HN 0.961 nan 8.190 nan 0.000 0.428 67 N N 4.184 122.923 118.700 0.065 0.000 2.740 67 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 67 N C 1.223 176.757 175.510 0.040 0.000 1.062 67 N CA 1.661 54.739 53.050 0.048 0.000 0.704 67 N CB -1.116 37.400 38.487 0.048 0.000 0.968 67 N HN 1.486 nan 8.380 nan 0.000 0.547 68 G N -1.546 107.277 108.800 0.039 0.000 2.205 68 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.261 68 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.261 68 G C 0.010 174.932 174.900 0.035 0.000 0.980 68 G CA 0.925 46.044 45.100 0.032 0.000 0.632 68 G HN 0.549 nan 8.290 nan 0.000 0.533 69 K N 0.982 121.410 120.400 0.047 0.000 2.172 69 K HA 0.487 4.807 4.320 -0.001 0.000 0.276 69 K C -0.177 176.458 176.600 0.058 0.000 1.013 69 K CA -0.533 55.783 56.287 0.049 0.000 0.913 69 K CB 1.674 34.205 32.500 0.052 0.000 1.055 69 K HN 0.258 nan 8.250 nan 0.000 0.461 70 E N 3.215 123.443 120.200 0.047 0.000 2.229 70 E HA 0.165 4.515 4.350 -0.001 0.000 0.283 70 E C -0.437 176.196 176.600 0.055 0.000 1.030 70 E CA -0.493 55.934 56.400 0.044 0.000 0.836 70 E CB 0.826 30.544 29.700 0.030 0.000 1.068 70 E HN 0.320 nan 8.360 nan 0.000 0.401 71 I N 5.097 125.703 120.570 0.059 0.000 2.354 71 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 71 I C 0.461 176.593 176.117 0.025 0.000 0.989 71 I CA -0.659 60.682 61.300 0.069 0.000 1.188 71 I CB 0.816 38.877 38.000 0.102 0.000 1.342 71 I HN 0.406 nan 8.210 nan 0.000 0.457 72 I N 5.857 126.447 120.570 0.033 0.000 2.575 72 I HA 0.177 4.347 4.170 -0.001 0.000 0.285 72 I C 0.036 176.146 176.117 -0.013 0.000 1.085 72 I CA -0.294 61.013 61.300 0.013 0.000 1.403 72 I CB 1.037 39.053 38.000 0.028 0.000 1.409 72 I HN 0.198 nan 8.210 nan 0.000 0.557 73 V N 6.700 126.594 119.914 -0.034 0.000 2.407 73 V HA 0.354 4.474 4.120 -0.001 0.000 0.291 73 V C -0.028 176.040 176.094 -0.044 0.000 1.018 73 V CA -0.844 61.421 62.300 -0.057 0.000 0.842 73 V CB 1.355 33.136 31.823 -0.071 0.000 0.996 73 V HN 0.639 nan 8.190 nan 0.000 0.426 74 K N 2.993 123.366 120.400 -0.045 0.000 2.166 74 K HA 0.839 5.159 4.320 -0.001 0.000 0.245 74 K C -0.139 176.444 176.600 -0.028 0.000 0.967 74 K CA -0.739 55.513 56.287 -0.059 0.000 0.863 74 K CB 2.528 34.954 32.500 -0.122 0.000 1.107 74 K HN 0.650 nan 8.250 nan 0.000 0.436 75 A N 2.225 125.030 122.820 -0.025 0.000 3.105 75 A HA 0.146 4.465 4.320 -0.001 0.000 0.297 75 A C -0.654 176.932 177.584 0.003 0.000 0.977 75 A CA -0.469 51.570 52.037 0.003 0.000 1.020 75 A CB 0.203 19.206 19.000 0.005 0.000 1.098 75 A HN 0.506 nan 8.150 nan 0.000 0.497 76 E N 0.670 120.866 120.200 -0.007 0.000 2.130 76 E HA 0.243 4.593 4.350 -0.001 0.000 0.284 76 E C 0.546 177.174 176.600 0.046 0.000 1.018 76 E CA -0.349 56.044 56.400 -0.013 0.000 0.817 76 E CB 1.127 30.780 29.700 -0.078 0.000 1.078 76 E HN 0.497 nan 8.360 nan 0.000 0.396 77 R N 1.267 121.801 120.500 0.057 0.000 2.115 77 R HA -0.087 4.252 4.340 -0.001 0.000 0.226 77 R C 0.328 176.707 176.300 0.132 0.000 1.100 77 R CA 0.797 56.968 56.100 0.117 0.000 0.980 77 R CB 0.170 30.524 30.300 0.091 0.000 0.875 77 R HN 0.341 nan 8.270 nan 0.000 0.445 78 D N 0.047 120.461 120.400 0.023 0.000 2.317 78 D HA 0.124 4.763 4.640 -0.001 0.000 0.234 78 D C -1.918 174.287 176.300 -0.159 0.000 1.112 78 D CA -2.444 51.516 54.000 -0.067 0.000 0.840 78 D CB 1.698 42.462 40.800 -0.060 0.000 1.078 78 D HN -0.235 nan 8.370 nan 0.000 0.486 79 P HA -0.179 nan 4.420 nan 0.000 0.216 79 P C 0.940 178.071 177.300 -0.283 0.000 1.150 79 P CA 0.895 63.766 63.100 -0.382 0.000 0.843 79 P CB 0.210 31.407 31.700 -0.839 0.000 0.787 80 E N -0.340 119.710 120.200 -0.249 0.000 2.209 80 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 80 E C 0.735 177.252 176.600 -0.139 0.000 0.993 80 E CA 1.074 57.376 56.400 -0.163 0.000 0.819 80 E CB -0.454 29.168 29.700 -0.131 0.000 0.745 80 E HN 0.389 nan 8.360 nan 0.000 0.477 81 N N -0.443 118.166 118.700 -0.152 0.000 2.322 81 N HA 0.078 4.818 4.740 -0.001 0.000 0.194 81 N C 1.023 176.401 175.510 -0.221 0.000 1.126 81 N CA -0.156 52.806 53.050 -0.148 0.000 0.845 81 N CB 0.342 38.761 38.487 -0.114 0.000 0.976 81 N HN 0.105 nan 8.380 nan 0.000 0.475 82 L N 0.514 121.540 121.223 -0.329 0.000 2.291 82 L HA 0.070 4.410 4.340 -0.001 0.000 0.214 82 L C 1.049 177.524 176.870 -0.657 0.000 1.120 82 L CA 0.061 54.524 54.840 -0.628 0.000 0.799 82 L CB -0.354 41.088 42.059 -1.028 0.000 0.925 82 L HN 0.187 nan 8.230 nan 0.000 0.446 83 A N -0.887 121.710 122.820 -0.370 0.000 2.745 83 A HA -0.243 4.077 4.320 -0.001 0.000 0.296 83 A C 0.855 178.369 177.584 -0.117 0.000 1.500 83 A CA 0.990 52.913 52.037 -0.190 0.000 0.766 83 A CB -2.393 16.521 19.000 -0.144 0.000 1.030 83 A HN 0.661 nan 8.150 nan 0.000 0.489 84 W N -0.877 120.443 121.300 0.034 0.000 2.364 84 W HA 0.017 4.677 4.660 0.000 0.000 0.281 84 W C 2.206 178.736 176.519 0.019 0.000 1.219 84 W CA 0.956 58.319 57.345 0.031 0.000 1.220 84 W CB -0.342 29.145 29.460 0.045 0.000 1.127 84 W HN 0.687 nan 8.180 nan 0.000 0.556 85 G N 0.686 109.621 108.800 0.224 0.000 2.418 85 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 85 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 85 G C 1.221 176.175 174.900 0.089 0.000 1.158 85 G CA 1.182 46.361 45.100 0.132 0.000 0.771 85 G HN 0.323 nan 8.290 nan 0.000 0.545 86 E N 0.263 120.501 120.200 0.063 0.000 2.110 86 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 86 E C 2.397 179.028 176.600 0.052 0.000 0.988 86 E CA 1.117 57.540 56.400 0.039 0.000 0.804 86 E CB -0.201 29.505 29.700 0.011 0.000 0.745 86 E HN 0.735 nan 8.360 nan 0.000 0.458 87 I N -3.178 117.441 120.570 0.082 0.000 3.793 87 I HA 0.301 4.470 4.170 -0.001 0.000 0.315 87 I C 1.137 177.311 176.117 0.095 0.000 1.275 87 I CA 0.474 61.828 61.300 0.090 0.000 1.214 87 I CB -0.114 37.951 38.000 0.109 0.000 1.018 87 I HN 0.103 nan 8.210 nan 0.000 0.439 88 G N 2.111 110.969 108.800 0.098 0.000 2.176 88 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 88 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 88 G C 0.122 175.064 174.900 0.070 0.000 1.024 88 G CA 0.199 45.343 45.100 0.073 0.000 0.755 88 G HN 0.295 nan 8.290 nan 0.000 0.507 89 V N 1.042 121.023 119.914 0.112 0.000 2.470 89 V HA 0.179 4.299 4.120 -0.001 0.000 0.276 89 V C 1.275 177.357 176.094 -0.021 0.000 1.040 89 V CA 0.417 62.742 62.300 0.041 0.000 1.008 89 V CB 1.194 33.062 31.823 0.075 0.000 0.990 89 V HN 0.350 nan 8.190 nan 0.000 0.477 90 D N 3.891 124.259 120.400 -0.054 0.000 2.144 90 D HA 0.154 4.794 4.640 -0.001 0.000 0.207 90 D C 0.571 176.812 176.300 -0.099 0.000 0.970 90 D CA 1.221 55.190 54.000 -0.051 0.000 0.853 90 D CB 0.516 41.295 40.800 -0.035 0.000 1.007 90 D HN 0.408 nan 8.370 nan 0.000 0.469 91 I N 1.233 121.716 120.570 -0.145 0.000 2.441 91 I HA 0.219 4.388 4.170 -0.001 0.000 0.295 91 I C -0.597 175.330 176.117 -0.317 0.000 0.994 91 I CA -0.731 60.461 61.300 -0.179 0.000 1.144 91 I CB 2.807 40.732 38.000 -0.125 0.000 1.314 91 I HN -0.340 nan 8.210 nan 0.000 0.445 92 V N 6.672 126.352 119.914 -0.391 0.000 2.495 92 V HA 0.323 4.443 4.120 -0.001 0.000 0.298 92 V C -0.117 175.763 176.094 -0.356 0.000 1.031 92 V CA -0.734 61.215 62.300 -0.586 0.000 0.871 92 V CB 2.182 33.418 31.823 -0.978 0.000 0.988 92 V HN 0.367 nan 8.190 nan 0.000 0.432 93 V N 3.875 123.627 119.914 -0.269 0.000 2.348 93 V HA 0.297 4.417 4.120 -0.001 0.000 0.270 93 V C 0.185 176.244 176.094 -0.058 0.000 1.037 93 V CA -0.453 61.780 62.300 -0.112 0.000 0.872 93 V CB 1.303 33.102 31.823 -0.040 0.000 1.002 93 V HN 0.913 nan 8.190 nan 0.000 0.464 94 E N 4.307 124.505 120.200 -0.004 0.000 1.963 94 E HA 0.239 4.589 4.350 -0.001 0.000 0.274 94 E C 0.501 177.200 176.600 0.165 0.000 1.061 94 E CA -0.168 56.306 56.400 0.123 0.000 0.847 94 E CB 0.565 30.387 29.700 0.203 0.000 1.083 94 E HN 0.657 nan 8.360 nan 0.000 0.402 95 S N 1.450 117.257 115.700 0.179 0.000 2.751 95 S HA 0.063 4.533 4.470 -0.001 0.000 0.247 95 S C 0.920 175.604 174.600 0.140 0.000 1.103 95 S CA 0.000 58.296 58.200 0.159 0.000 1.090 95 S CB -0.086 63.209 63.200 0.159 0.000 0.928 95 S HN 0.430 nan 8.310 nan 0.000 0.502 96 T N -2.609 112.022 114.554 0.129 0.000 3.051 96 T HA 0.425 4.775 4.350 -0.001 0.000 0.255 96 T C 1.812 176.481 174.700 -0.053 0.000 1.085 96 T CA 0.865 62.988 62.100 0.039 0.000 1.109 96 T CB -0.485 68.363 68.868 -0.033 0.000 0.921 96 T HN 1.321 nan 8.240 nan 0.000 0.488 97 G N 1.812 110.587 108.800 -0.043 0.000 2.179 97 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 97 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 97 G C 1.147 175.951 174.900 -0.160 0.000 0.977 97 G CA 0.310 45.374 45.100 -0.060 0.000 0.641 97 G HN 0.505 nan 8.290 nan 0.000 0.533 98 R N -0.782 119.487 120.500 -0.385 0.000 2.254 98 R HA 0.278 4.618 4.340 -0.001 0.000 0.193 98 R C 0.442 176.419 176.300 -0.539 0.000 0.929 98 R CA 0.498 56.239 56.100 -0.598 0.000 1.038 98 R CB 0.041 29.718 30.300 -1.038 0.000 1.009 98 R HN 0.443 nan 8.270 nan 0.000 0.512 99 F N 1.255 121.255 119.950 0.084 0.000 2.664 99 F HA 0.238 4.764 4.527 -0.000 0.000 0.322 99 F C 1.267 177.122 175.800 0.091 0.000 1.324 99 F CA -0.729 57.323 58.000 0.087 0.000 1.154 99 F CB 0.356 39.423 39.000 0.112 0.000 1.236 99 F HN -0.145 nan 8.300 nan 0.000 0.532 100 T N -3.365 111.293 114.554 0.174 0.000 3.081 100 T HA 0.128 4.478 4.350 -0.001 0.000 0.255 100 T C 0.730 175.501 174.700 0.118 0.000 1.113 100 T CA 0.020 62.198 62.100 0.131 0.000 1.082 100 T CB -0.045 68.870 68.868 0.078 0.000 0.939 100 T HN 0.124 nan 8.240 nan 0.000 0.506 101 K N 1.649 122.126 120.400 0.128 0.000 2.276 101 K HA 0.313 4.633 4.320 -0.001 0.000 0.283 101 K C 1.365 178.029 176.600 0.107 0.000 1.044 101 K CA -0.686 55.662 56.287 0.101 0.000 0.944 101 K CB 1.068 33.625 32.500 0.095 0.000 1.012 101 K HN -0.017 nan 8.250 nan 0.000 0.472 102 R N 2.923 123.473 120.500 0.084 0.000 2.119 102 R HA -0.257 4.083 4.340 -0.001 0.000 0.246 102 R C 1.418 177.760 176.300 0.071 0.000 1.146 102 R CA 2.552 58.700 56.100 0.080 0.000 0.962 102 R CB -0.001 30.338 30.300 0.065 0.000 0.863 102 R HN 0.810 nan 8.270 nan 0.000 0.442 103 E N -0.226 120.010 120.200 0.059 0.000 2.204 103 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 103 E C 1.175 177.790 176.600 0.024 0.000 0.990 103 E CA 1.729 58.153 56.400 0.040 0.000 0.821 103 E CB -0.094 29.628 29.700 0.037 0.000 0.750 103 E HN 0.380 nan 8.360 nan 0.000 0.477 104 D N 0.603 121.034 120.400 0.051 0.000 2.269 104 D HA 0.074 4.714 4.640 -0.001 0.000 0.220 104 D C 2.049 178.317 176.300 -0.054 0.000 0.962 104 D CA 1.267 55.269 54.000 0.004 0.000 0.884 104 D CB -0.217 40.693 40.800 0.183 0.000 1.023 104 D HN 0.309 nan 8.370 nan 0.000 0.484 105 A N 1.521 124.396 122.820 0.091 0.000 1.933 105 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 105 A C 2.284 179.942 177.584 0.124 0.000 1.175 105 A CA 2.032 54.169 52.037 0.167 0.000 0.628 105 A CB -0.618 18.511 19.000 0.215 0.000 0.814 105 A HN 0.223 nan 8.150 nan 0.000 0.444 106 A N -0.152 122.715 122.820 0.077 0.000 2.070 106 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 106 A C 1.975 179.578 177.584 0.032 0.000 1.159 106 A CA 1.683 53.764 52.037 0.074 0.000 0.656 106 A CB -0.450 18.587 19.000 0.061 0.000 0.800 106 A HN 0.581 nan 8.150 nan 0.000 0.453 107 K N -0.933 119.430 120.400 -0.062 0.000 2.211 107 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 107 K C 1.734 178.293 176.600 -0.069 0.000 1.047 107 K CA 1.310 57.525 56.287 -0.120 0.000 0.935 107 K CB -0.292 32.056 32.500 -0.254 0.000 0.728 107 K HN 0.613 nan 8.250 nan 0.000 0.452 108 H N 0.748 119.874 119.070 0.093 0.000 2.357 108 H HA -0.036 4.519 4.556 -0.001 0.000 0.301 108 H C 2.188 177.622 175.328 0.177 0.000 1.082 108 H CA 1.073 57.251 56.048 0.216 0.000 1.342 108 H CB -0.149 29.702 29.762 0.149 0.000 1.389 108 H HN 0.130 nan 8.280 nan 0.000 0.511 109 L N 0.605 121.957 121.223 0.214 0.000 2.046 109 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 109 L C 2.244 179.175 176.870 0.101 0.000 1.077 109 L CA 1.307 56.225 54.840 0.130 0.000 0.747 109 L CB -0.365 41.748 42.059 0.089 0.000 0.896 109 L HN 0.281 nan 8.230 nan 0.000 0.432 110 E N 0.057 120.304 120.200 0.079 0.000 2.268 110 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 110 E C 2.020 178.658 176.600 0.063 0.000 0.995 110 E CA 0.824 57.253 56.400 0.048 0.000 0.836 110 E CB -0.045 29.665 29.700 0.017 0.000 0.763 110 E HN 0.474 nan 8.360 nan 0.000 0.491 111 A N 0.083 122.976 122.820 0.120 0.000 2.208 111 A HA 0.275 4.594 4.320 -0.001 0.000 0.209 111 A C 1.721 179.417 177.584 0.187 0.000 1.161 111 A CA 0.918 53.033 52.037 0.130 0.000 0.782 111 A CB 0.149 19.240 19.000 0.153 0.000 0.816 111 A HN 0.345 nan 8.150 nan 0.000 0.477 112 G N -2.511 106.409 108.800 0.201 0.000 2.367 112 G HA2 0.242 4.201 3.960 -0.001 0.000 0.181 112 G HA3 0.242 4.201 3.960 -0.001 0.000 0.181 112 G C 0.416 175.419 174.900 0.172 0.000 1.000 112 G CA 0.029 45.237 45.100 0.179 0.000 0.693 112 G HN 1.289 nan 8.290 nan 0.000 0.480 113 A N 0.230 123.160 122.820 0.183 0.000 2.287 113 A HA 0.766 5.085 4.320 -0.001 0.000 0.273 113 A C 1.093 178.695 177.584 0.029 0.000 1.091 113 A CA 0.713 52.774 52.037 0.039 0.000 0.817 113 A CB 0.548 19.466 19.000 -0.136 0.000 1.069 113 A HN 0.254 nan 8.150 nan 0.000 0.492 114 K N -0.218 120.185 120.400 0.005 0.000 2.334 114 K HA 0.136 4.455 4.320 -0.001 0.000 0.195 114 K C -0.269 176.377 176.600 0.077 0.000 1.045 114 K CA 0.675 56.977 56.287 0.026 0.000 1.004 114 K CB 0.225 32.742 32.500 0.028 0.000 0.837 114 K HN 0.447 nan 8.250 nan 0.000 0.510 115 K N 0.917 121.346 120.400 0.048 0.000 2.527 115 K HA 0.394 4.714 4.320 -0.001 0.000 0.260 115 K C -1.250 175.352 176.600 0.002 0.000 0.937 115 K CA -0.683 55.655 56.287 0.085 0.000 0.826 115 K CB 2.791 35.338 32.500 0.078 0.000 1.359 115 K HN -0.267 nan 8.250 nan 0.000 0.434 116 V N 2.919 122.855 119.914 0.037 0.000 2.588 116 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 116 V C -0.308 175.790 176.094 0.006 0.000 1.042 116 V CA -0.835 61.459 62.300 -0.010 0.000 0.877 116 V CB 1.898 33.764 31.823 0.071 0.000 0.996 116 V HN 0.606 nan 8.190 nan 0.000 0.425 117 I N 5.574 126.124 120.570 -0.034 0.000 2.359 117 I HA 0.437 4.606 4.170 -0.001 0.000 0.284 117 I C -0.369 175.762 176.117 0.024 0.000 1.018 117 I CA -0.260 61.030 61.300 -0.016 0.000 1.173 117 I CB 1.345 39.312 38.000 -0.056 0.000 1.326 117 I HN 0.449 nan 8.210 nan 0.000 0.462 118 I N 5.404 126.012 120.570 0.063 0.000 2.396 118 I HA 0.060 4.230 4.170 -0.001 0.000 0.289 118 I C 1.049 177.241 176.117 0.126 0.000 1.056 118 I CA -0.032 61.331 61.300 0.106 0.000 1.365 118 I CB 1.190 39.259 38.000 0.115 0.000 1.407 118 I HN 0.610 nan 8.210 nan 0.000 0.509 119 S N 5.371 121.169 115.700 0.163 0.000 3.324 119 S HA 0.665 5.135 4.470 -0.001 0.000 0.229 119 S C 0.040 174.791 174.600 0.250 0.000 1.417 119 S CA -0.285 58.083 58.200 0.281 0.000 1.211 119 S CB -0.302 63.077 63.200 0.299 0.000 1.157 119 S HN 0.813 nan 8.310 nan 0.000 0.491 120 A N 0.763 123.696 122.820 0.188 0.000 2.489 120 A HA 0.688 5.008 4.320 -0.001 0.000 0.293 120 A C -3.318 174.314 177.584 0.080 0.000 1.004 120 A CA -1.319 50.770 52.037 0.088 0.000 0.626 120 A CB -0.220 18.807 19.000 0.046 0.000 1.345 120 A HN 0.341 nan 8.150 nan 0.000 0.447 121 P HA 0.492 nan 4.420 nan 0.000 0.272 121 P C -0.861 176.464 177.300 0.042 0.000 1.254 121 P CA 0.255 63.376 63.100 0.035 0.000 0.795 121 P CB 0.331 32.038 31.700 0.013 0.000 1.022 122 K N 1.188 121.614 120.400 0.044 0.000 2.525 122 K HA 0.355 4.674 4.320 -0.001 0.000 0.254 122 K C -0.623 176.000 176.600 0.039 0.000 0.934 122 K CA -0.529 55.779 56.287 0.035 0.000 0.802 122 K CB 0.725 33.246 32.500 0.036 0.000 1.295 122 K HN 0.320 nan 8.250 nan 0.000 0.433 123 N N 1.184 119.902 118.700 0.030 0.000 2.725 123 N HA -0.187 4.553 4.740 -0.001 0.000 0.249 123 N C -0.406 175.125 175.510 0.036 0.000 1.103 123 N CA 1.166 54.235 53.050 0.032 0.000 0.707 123 N CB -0.631 37.878 38.487 0.038 0.000 1.043 123 N HN 0.794 nan 8.380 nan 0.000 0.553 124 E N 0.495 120.712 120.200 0.028 0.000 2.349 124 E HA 0.154 4.503 4.350 -0.001 0.000 0.262 124 E C 0.282 176.880 176.600 -0.004 0.000 1.088 124 E CA -0.149 56.266 56.400 0.025 0.000 0.899 124 E CB 0.842 30.553 29.700 0.019 0.000 1.044 124 E HN -0.081 nan 8.360 nan 0.000 0.420 125 D N 0.809 121.201 120.400 -0.014 0.000 2.149 125 D HA 0.146 4.786 4.640 -0.001 0.000 0.201 125 D C 0.553 176.698 176.300 -0.259 0.000 0.972 125 D CA 0.997 54.955 54.000 -0.070 0.000 0.835 125 D CB 0.337 41.132 40.800 -0.009 0.000 0.966 125 D HN 0.427 nan 8.370 nan 0.000 0.476 126 I N -0.702 119.723 120.570 -0.242 0.000 2.785 126 I HA 0.078 4.248 4.170 -0.001 0.000 0.293 126 I C -1.457 174.595 176.117 -0.108 0.000 1.446 126 I CA -0.266 60.877 61.300 -0.263 0.000 1.028 126 I CB 2.361 40.036 38.000 -0.542 0.000 1.349 126 I HN -0.342 nan 8.210 nan 0.000 0.438 127 T N 7.327 121.836 114.554 -0.074 0.000 2.758 127 T HA 0.608 4.957 4.350 -0.001 0.000 0.285 127 T C -0.400 174.278 174.700 -0.037 0.000 0.981 127 T CA -0.171 61.908 62.100 -0.035 0.000 0.965 127 T CB 0.519 69.373 68.868 -0.022 0.000 0.927 127 T HN 0.243 nan 8.240 nan 0.000 0.448 128 I N 3.155 123.702 120.570 -0.037 0.000 2.474 128 I HA 0.501 4.671 4.170 -0.001 0.000 0.294 128 I C -0.638 175.441 176.117 -0.064 0.000 1.005 128 I CA -1.115 60.153 61.300 -0.055 0.000 1.113 128 I CB 2.201 40.153 38.000 -0.081 0.000 1.289 128 I HN 0.231 nan 8.210 nan 0.000 0.436 129 V N 6.451 126.324 119.914 -0.068 0.000 2.376 129 V HA 0.312 4.432 4.120 -0.001 0.000 0.287 129 V C 0.307 176.343 176.094 -0.096 0.000 1.015 129 V CA -0.732 61.529 62.300 -0.065 0.000 0.834 129 V CB 1.502 33.297 31.823 -0.045 0.000 1.001 129 V HN 0.619 nan 8.190 nan 0.000 0.428 130 M N 3.520 123.047 119.600 -0.120 0.000 2.260 130 M HA 0.217 4.696 4.480 -0.001 0.000 0.348 130 M C 1.449 177.691 176.300 -0.098 0.000 1.342 130 M CA 1.493 56.703 55.300 -0.150 0.000 1.040 130 M CB -0.340 32.171 32.600 -0.148 0.000 1.810 130 M HN 1.049 nan 8.290 nan 0.000 0.453 131 G N 2.691 111.428 108.800 -0.105 0.000 2.258 131 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.233 131 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.233 131 G C 0.588 175.460 174.900 -0.047 0.000 1.006 131 G CA 0.220 45.285 45.100 -0.059 0.000 0.620 131 G HN 0.521 nan 8.290 nan 0.000 0.511 132 V N 1.227 121.107 119.914 -0.056 0.000 2.690 132 V HA 0.220 4.340 4.120 -0.001 0.000 0.240 132 V C 1.454 177.524 176.094 -0.039 0.000 1.078 132 V CA 1.978 64.253 62.300 -0.041 0.000 1.102 132 V CB 0.185 31.982 31.823 -0.042 0.000 0.800 132 V HN 0.799 nan 8.190 nan 0.000 0.479 133 N N 0.058 118.725 118.700 -0.055 0.000 2.381 133 N HA -0.040 4.699 4.740 -0.001 0.000 0.257 133 N C 1.252 176.739 175.510 -0.039 0.000 1.409 133 N CA 0.007 53.037 53.050 -0.032 0.000 0.836 133 N CB -0.190 38.288 38.487 -0.015 0.000 1.384 133 N HN 0.419 nan 8.380 nan 0.000 0.490 134 Q N 1.161 120.883 119.800 -0.130 0.000 2.439 134 Q HA -0.165 4.175 4.340 -0.001 0.000 0.211 134 Q C 0.158 176.159 176.000 0.003 0.000 0.978 134 Q CA 1.847 57.508 55.803 -0.236 0.000 0.897 134 Q CB -0.682 27.610 28.738 -0.743 0.000 0.956 134 Q HN 0.609 nan 8.270 nan 0.000 0.483 135 D N 0.854 121.294 120.400 0.067 0.000 2.224 135 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 135 D C 1.251 177.657 176.300 0.176 0.000 0.965 135 D CA 0.777 54.879 54.000 0.171 0.000 0.852 135 D CB -0.041 40.819 40.800 0.101 0.000 0.947 135 D HN 0.253 nan 8.370 nan 0.000 0.494 136 K N -0.876 119.613 120.400 0.148 0.000 2.486 136 K HA -0.016 4.304 4.320 -0.001 0.000 0.194 136 K C 0.359 177.107 176.600 0.247 0.000 1.033 136 K CA -0.043 56.335 56.287 0.150 0.000 1.004 136 K CB -0.125 32.438 32.500 0.105 0.000 0.798 136 K HN 0.267 nan 8.250 nan 0.000 0.495 137 Y N 1.329 121.743 120.300 0.190 0.000 2.262 137 Y HA -0.008 4.542 4.550 -0.001 0.000 0.402 137 Y C -1.648 174.336 175.900 0.141 0.000 1.320 137 Y CA -0.695 57.575 58.100 0.282 0.000 1.895 137 Y CB 0.380 39.015 38.460 0.293 0.000 1.662 137 Y HN -0.173 nan 8.280 nan 0.000 0.671 138 P HA 0.174 nan 4.420 nan 0.000 0.330 138 P C 0.592 177.741 177.300 -0.251 0.000 1.107 138 P CA 0.359 63.184 63.100 -0.458 0.000 1.224 138 P CB 0.980 32.594 31.700 -0.144 0.000 1.303 139 K N 0.168 120.413 120.400 -0.259 0.000 2.167 139 K HA 0.238 4.558 4.320 -0.001 0.000 0.203 139 K C 1.706 178.229 176.600 -0.130 0.000 1.052 139 K CA 1.262 57.483 56.287 -0.112 0.000 0.956 139 K CB -0.627 31.810 32.500 -0.106 0.000 0.735 139 K HN 0.052 nan 8.250 nan 0.000 0.451 140 A N 0.292 122.869 122.820 -0.405 0.000 2.085 140 A HA 0.061 4.381 4.320 -0.001 0.000 0.208 140 A C 0.152 177.430 177.584 -0.511 0.000 1.191 140 A CA 0.132 51.923 52.037 -0.409 0.000 0.799 140 A CB -0.161 18.560 19.000 -0.464 0.000 0.877 140 A HN 0.307 nan 8.150 nan 0.000 0.473 141 H N -0.851 117.836 119.070 -0.639 0.000 2.504 141 H HA 0.523 5.079 4.556 -0.001 0.000 0.322 141 H C 0.008 174.986 175.328 -0.583 0.000 1.055 141 H CA -0.752 55.006 56.048 -0.483 0.000 1.231 141 H CB 0.910 30.584 29.762 -0.146 0.000 1.417 141 H HN 0.375 nan 8.280 nan 0.000 0.472 142 H N 1.571 120.778 119.070 0.229 0.000 3.266 142 H HA 0.137 4.693 4.556 -0.000 0.000 0.246 142 H C -0.120 175.286 175.328 0.130 0.000 0.998 142 H CA 0.226 56.373 56.048 0.165 0.000 1.152 142 H CB 1.134 30.961 29.762 0.108 0.000 1.466 142 H HN 0.247 nan 8.280 nan 0.000 0.481 143 V N 3.474 123.500 119.914 0.186 0.000 2.293 143 V HA 0.274 4.393 4.120 -0.001 0.000 0.275 143 V C -0.345 175.800 176.094 0.086 0.000 1.021 143 V CA -0.442 61.938 62.300 0.132 0.000 0.815 143 V CB 0.877 32.775 31.823 0.125 0.000 1.025 143 V HN 0.051 nan 8.190 nan 0.000 0.448 144 I N 3.171 123.785 120.570 0.073 0.000 2.493 144 I HA 0.552 4.722 4.170 -0.001 0.000 0.298 144 I C 0.365 176.498 176.117 0.027 0.000 0.998 144 I CA -0.026 61.296 61.300 0.036 0.000 1.137 144 I CB 2.064 40.081 38.000 0.027 0.000 1.310 144 I HN 0.508 nan 8.210 nan 0.000 0.445 145 S N 3.242 118.950 115.700 0.014 0.000 2.509 145 S HA 0.338 4.807 4.470 -0.001 0.000 0.297 145 S C 0.344 174.958 174.600 0.022 0.000 1.118 145 S CA -0.607 57.613 58.200 0.034 0.000 1.074 145 S CB 0.664 63.885 63.200 0.035 0.000 1.038 145 S HN 0.767 nan 8.310 nan 0.000 0.498 146 N N 2.728 121.461 118.700 0.054 0.000 2.235 146 N HA 0.287 5.027 4.740 -0.001 0.000 0.209 146 N C 0.501 176.100 175.510 0.148 0.000 1.122 146 N CA 0.472 53.541 53.050 0.031 0.000 0.845 146 N CB -0.007 38.435 38.487 -0.075 0.000 1.004 146 N HN 0.900 nan 8.380 nan 0.000 0.499 147 A N 0.439 123.346 122.820 0.145 0.000 6.366 147 A HA -0.222 4.097 4.320 -0.001 0.000 0.248 147 A C 0.174 177.872 177.584 0.190 0.000 2.181 147 A CA 0.561 52.678 52.037 0.133 0.000 0.702 147 A CB -1.850 17.199 19.000 0.082 0.000 1.003 147 A HN 0.576 nan 8.150 nan 0.000 0.367 148 S N -1.252 114.493 115.700 0.076 0.000 2.687 148 S HA 0.488 4.958 4.470 -0.001 0.000 0.283 148 S C 1.478 176.056 174.600 -0.036 0.000 1.170 148 S CA 0.089 58.254 58.200 -0.058 0.000 1.008 148 S CB 0.892 64.059 63.200 -0.054 0.000 1.026 148 S HN 2.334 nan 8.310 nan 0.000 0.541 149 C N 0.031 119.212 119.300 -0.200 0.000 2.413 149 C HA -0.026 4.434 4.460 -0.001 0.000 0.277 149 C C 2.483 177.463 174.990 -0.016 0.000 1.265 149 C CA 1.061 60.102 59.018 0.039 0.000 1.752 149 C CB -2.309 25.516 27.740 0.141 0.000 1.998 149 C HN 0.907 nan 8.230 nan 0.000 0.489 150 T N 1.304 115.844 114.554 -0.022 0.000 2.777 150 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 150 T C 1.880 176.455 174.700 -0.208 0.000 1.040 150 T CA 2.244 64.229 62.100 -0.192 0.000 1.141 150 T CB -0.609 68.267 68.868 0.015 0.000 0.868 150 T HN 0.685 nan 8.240 nan 0.000 0.444 151 T N 2.050 116.545 114.554 -0.099 0.000 2.821 151 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 151 T C 1.933 176.578 174.700 -0.091 0.000 1.046 151 T CA 1.123 63.169 62.100 -0.090 0.000 1.139 151 T CB -0.433 68.410 68.868 -0.042 0.000 0.871 151 T HN 0.396 nan 8.240 nan 0.000 0.454 152 N N -0.118 118.559 118.700 -0.038 0.000 2.309 152 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 152 N C 1.982 177.450 175.510 -0.070 0.000 1.018 152 N CA 0.815 53.860 53.050 -0.008 0.000 0.876 152 N CB -0.181 38.374 38.487 0.114 0.000 0.972 152 N HN 0.406 nan 8.380 nan 0.000 0.434 153 C N -0.644 118.527 119.300 -0.215 0.000 2.505 153 C HA 0.204 4.663 4.460 -0.001 0.000 0.279 153 C C 2.334 177.291 174.990 -0.056 0.000 1.316 153 C CA 0.016 58.892 59.018 -0.237 0.000 1.720 153 C CB -1.000 26.235 27.740 -0.840 0.000 2.050 153 C HN 0.446 nan 8.230 nan 0.000 0.493 154 L N 2.150 123.249 121.223 -0.207 0.000 2.068 154 L HA 0.260 4.600 4.340 -0.001 0.000 0.204 154 L C 2.695 179.238 176.870 -0.545 0.000 1.076 154 L CA 2.460 57.023 54.840 -0.462 0.000 0.753 154 L CB -1.176 40.667 42.059 -0.360 0.000 0.910 154 L HN 0.337 nan 8.230 nan 0.000 0.439 155 A N 0.381 123.033 122.820 -0.281 0.000 1.884 155 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 155 A C 0.189 177.683 177.584 -0.150 0.000 1.197 155 A CA 2.354 54.269 52.037 -0.203 0.000 0.637 155 A CB -2.232 16.697 19.000 -0.119 0.000 0.827 155 A HN 0.443 nan 8.150 nan 0.000 0.450 156 P HA -0.203 nan 4.420 nan 0.000 0.216 156 P C 1.392 178.749 177.300 0.095 0.000 1.154 156 P CA 1.813 64.929 63.100 0.027 0.000 0.865 156 P CB -0.218 31.531 31.700 0.081 0.000 0.789 157 F N -2.221 117.732 119.950 0.005 0.000 2.698 157 F HA 0.460 4.987 4.527 -0.001 0.000 0.295 157 F C 1.903 177.723 175.800 0.032 0.000 1.124 157 F CA 0.359 58.375 58.000 0.026 0.000 1.426 157 F CB -1.186 37.837 39.000 0.038 0.000 1.120 157 F HN -0.204 nan 8.300 nan 0.000 0.583 158 A N 1.221 123.820 122.820 -0.369 0.000 1.968 158 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 158 A C 2.351 179.911 177.584 -0.040 0.000 1.169 158 A CA 1.410 53.298 52.037 -0.248 0.000 0.638 158 A CB -0.679 18.117 19.000 -0.340 0.000 0.812 158 A HN 0.476 nan 8.150 nan 0.000 0.446 159 K N -0.065 120.319 120.400 -0.028 0.000 1.985 159 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 159 K C 1.804 178.430 176.600 0.043 0.000 1.047 159 K CA 1.872 58.174 56.287 0.025 0.000 0.932 159 K CB -0.370 32.134 32.500 0.007 0.000 0.716 159 K HN 0.180 nan 8.250 nan 0.000 0.439 160 V N 1.969 121.911 119.914 0.048 0.000 2.332 160 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 160 V C 2.398 178.487 176.094 -0.008 0.000 1.055 160 V CA 1.721 64.032 62.300 0.018 0.000 1.038 160 V CB -0.426 31.437 31.823 0.066 0.000 0.651 160 V HN 0.357 nan 8.190 nan 0.000 0.450 161 L N -0.779 120.512 121.223 0.112 0.000 2.083 161 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 161 L C 2.618 179.561 176.870 0.122 0.000 1.083 161 L CA 1.871 56.822 54.840 0.184 0.000 0.752 161 L CB -0.689 41.533 42.059 0.272 0.000 0.899 161 L HN 0.444 nan 8.230 nan 0.000 0.433 162 H N 0.320 119.384 119.070 -0.010 0.000 2.357 162 H HA -0.130 4.426 4.556 -0.001 0.000 0.301 162 H C 2.113 177.396 175.328 -0.075 0.000 1.082 162 H CA 1.720 57.753 56.048 -0.026 0.000 1.342 162 H CB 0.169 29.913 29.762 -0.029 0.000 1.389 162 H HN 0.293 nan 8.280 nan 0.000 0.511 163 E N -0.452 119.624 120.200 -0.207 0.000 2.072 163 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 163 E C 2.184 178.586 176.600 -0.329 0.000 0.985 163 E CA 1.104 57.339 56.400 -0.274 0.000 0.801 163 E CB 0.089 29.688 29.700 -0.170 0.000 0.750 163 E HN 0.386 nan 8.360 nan 0.000 0.452 164 Q N -0.714 118.803 119.800 -0.471 0.000 2.062 164 Q HA -0.047 4.292 4.340 -0.001 0.000 0.196 164 Q C 1.256 176.740 176.000 -0.861 0.000 0.967 164 Q CA 1.423 56.732 55.803 -0.825 0.000 0.832 164 Q CB 0.171 28.050 28.738 -1.433 0.000 0.899 164 Q HN 0.268 nan 8.270 nan 0.000 0.442 165 F N -2.363 117.582 119.950 -0.008 0.000 2.778 165 F HA 0.490 5.016 4.527 -0.001 0.000 0.314 165 F C 0.716 176.522 175.800 0.011 0.000 1.073 165 F CA 0.191 58.195 58.000 0.005 0.000 1.218 165 F CB 0.263 39.279 39.000 0.028 0.000 1.037 165 F HN -0.032 nan 8.300 nan 0.000 0.594 166 G N 2.312 111.181 108.800 0.115 0.000 3.402 166 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.686 166 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.686 166 G C -0.794 174.267 174.900 0.268 0.000 0.983 166 G CA -0.874 44.327 45.100 0.168 0.000 0.821 166 G HN 0.195 nan 8.290 nan 0.000 0.500 167 I N 2.581 123.372 120.570 0.368 0.000 2.353 167 I HA 0.264 4.434 4.170 -0.001 0.000 0.293 167 I C 1.537 177.707 176.117 0.089 0.000 0.992 167 I CA -0.901 60.494 61.300 0.159 0.000 1.268 167 I CB 1.582 39.611 38.000 0.049 0.000 1.387 167 I HN 0.312 nan 8.210 nan 0.000 0.478 168 V N 5.824 125.775 119.914 0.062 0.000 2.575 168 V HA 0.124 4.244 4.120 -0.001 0.000 0.242 168 V C 0.529 176.627 176.094 0.006 0.000 1.045 168 V CA 0.921 63.243 62.300 0.037 0.000 1.065 168 V CB -0.406 31.439 31.823 0.038 0.000 0.717 168 V HN 0.910 nan 8.190 nan 0.000 0.467 169 R N -1.146 119.356 120.500 0.003 0.000 2.753 169 R HA 0.608 4.947 4.340 -0.001 0.000 0.272 169 R C -0.782 175.514 176.300 -0.006 0.000 1.034 169 R CA -0.339 55.754 56.100 -0.012 0.000 0.869 169 R CB 1.248 31.543 30.300 -0.008 0.000 1.264 169 R HN 0.147 nan 8.270 nan 0.000 0.481 170 G N 1.336 110.126 108.800 -0.016 0.000 2.698 170 G HA2 0.609 4.569 3.960 -0.001 0.000 0.293 170 G HA3 0.609 4.569 3.960 -0.001 0.000 0.293 170 G C -1.373 173.517 174.900 -0.015 0.000 1.437 170 G CA -0.852 44.242 45.100 -0.009 0.000 0.852 170 G HN 0.253 nan 8.290 nan 0.000 0.499 171 M N 0.851 120.447 119.600 -0.007 0.000 2.535 171 M HA 0.685 5.165 4.480 -0.001 0.000 0.314 171 M C -0.211 176.087 176.300 -0.003 0.000 1.153 171 M CA -0.777 54.518 55.300 -0.009 0.000 0.924 171 M CB 1.783 34.380 32.600 -0.005 0.000 1.710 171 M HN 0.837 nan 8.290 nan 0.000 0.451 172 M N 0.496 120.092 119.600 -0.006 0.000 2.593 172 M HA 0.833 5.313 4.480 -0.001 0.000 0.290 172 M C -1.285 175.018 176.300 0.005 0.000 1.244 172 M CA -0.232 55.070 55.300 0.003 0.000 0.857 172 M CB 2.601 35.199 32.600 -0.004 0.000 1.738 172 M HN 0.440 nan 8.290 nan 0.000 0.461 173 T N 0.736 115.298 114.554 0.014 0.000 2.991 173 T HA 0.498 4.848 4.350 -0.001 0.000 0.303 173 T C -1.351 173.368 174.700 0.032 0.000 1.015 173 T CA -0.601 61.508 62.100 0.014 0.000 1.007 173 T CB 1.764 70.633 68.868 0.002 0.000 1.034 173 T HN 0.836 nan 8.240 nan 0.000 0.446 174 T N 2.597 117.186 114.554 0.058 0.000 2.758 174 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 174 T C -0.406 174.349 174.700 0.091 0.000 0.981 174 T CA -0.440 61.728 62.100 0.114 0.000 0.965 174 T CB 0.336 69.338 68.868 0.223 0.000 0.927 174 T HN 0.345 nan 8.240 nan 0.000 0.448 175 V N 7.746 127.685 119.914 0.041 0.000 2.334 175 V HA 0.335 4.454 4.120 -0.001 0.000 0.267 175 V C 0.233 176.343 176.094 0.027 0.000 1.040 175 V CA -0.685 61.625 62.300 0.017 0.000 0.866 175 V CB 0.203 32.000 31.823 -0.043 0.000 1.019 175 V HN 0.810 nan 8.190 nan 0.000 0.468 176 H N 2.857 121.900 119.070 -0.045 0.000 2.524 176 H HA 0.476 5.031 4.556 -0.001 0.000 0.353 176 H C -0.022 175.264 175.328 -0.070 0.000 1.136 176 H CA -0.426 55.581 56.048 -0.068 0.000 1.193 176 H CB 2.233 31.986 29.762 -0.015 0.000 1.558 176 H HN 0.567 nan 8.280 nan 0.000 0.515 177 S N 2.667 118.274 115.700 -0.155 0.000 2.584 177 S HA 0.040 4.510 4.470 -0.001 0.000 0.270 177 S C -0.474 174.189 174.600 0.105 0.000 1.346 177 S CA -0.385 57.726 58.200 -0.148 0.000 1.018 177 S CB 0.005 63.009 63.200 -0.326 0.000 0.899 177 S HN 0.463 nan 8.310 nan 0.000 0.542 178 Y N 0.252 120.605 120.300 0.087 0.000 2.326 178 Y HA 0.594 5.143 4.550 -0.001 0.000 0.333 178 Y C 0.658 176.607 175.900 0.082 0.000 1.240 178 Y CA -1.051 57.096 58.100 0.078 0.000 1.365 178 Y CB -0.426 38.054 38.460 0.032 0.000 1.289 178 Y HN 0.623 nan 8.280 nan 0.000 0.548 179 T N -1.927 112.821 114.554 0.323 0.000 2.858 179 T HA 0.326 4.676 4.350 -0.001 0.000 0.285 179 T C 0.329 175.131 174.700 0.171 0.000 1.052 179 T CA -1.037 61.198 62.100 0.224 0.000 1.009 179 T CB 1.103 70.060 68.868 0.148 0.000 1.241 179 T HN 0.619 nan 8.240 nan 0.000 0.542 180 N N 0.349 119.123 118.700 0.124 0.000 2.609 180 N HA -0.040 4.700 4.740 -0.001 0.000 0.190 180 N C 0.829 176.386 175.510 0.078 0.000 1.157 180 N CA 0.665 53.767 53.050 0.088 0.000 0.918 180 N CB -0.249 38.281 38.487 0.072 0.000 0.978 180 N HN 0.741 nan 8.380 nan 0.000 0.448 181 D N -0.134 120.322 120.400 0.093 0.000 2.355 181 D HA 0.017 4.657 4.640 -0.001 0.000 0.218 181 D C 0.411 176.826 176.300 0.191 0.000 1.004 181 D CA 0.399 54.478 54.000 0.132 0.000 0.880 181 D CB 0.503 41.379 40.800 0.125 0.000 0.911 181 D HN 0.226 nan 8.370 nan 0.000 0.528 182 Q N -0.247 119.609 119.800 0.093 0.000 2.166 182 Q HA 0.446 4.785 4.340 -0.001 0.000 0.226 182 Q C -0.193 175.822 176.000 0.024 0.000 0.989 182 Q CA -0.837 54.981 55.803 0.025 0.000 0.966 182 Q CB 1.116 29.844 28.738 -0.016 0.000 1.173 182 Q HN -0.036 nan 8.270 nan 0.000 0.509 183 R N 0.439 120.927 120.500 -0.020 0.000 2.664 183 R HA 0.280 4.620 4.340 -0.001 0.000 0.286 183 R C 0.828 177.074 176.300 -0.090 0.000 0.967 183 R CA -0.388 55.698 56.100 -0.024 0.000 0.933 183 R CB 0.770 31.074 30.300 0.006 0.000 1.146 183 R HN 0.553 nan 8.270 nan 0.000 0.468 184 I N 0.778 121.296 120.570 -0.086 0.000 2.233 184 I HA -0.043 4.126 4.170 -0.001 0.000 0.243 184 I C 0.909 176.975 176.117 -0.084 0.000 1.093 184 I CA 1.376 62.608 61.300 -0.114 0.000 1.380 184 I CB -0.212 37.738 38.000 -0.083 0.000 1.067 184 I HN 0.237 nan 8.210 nan 0.000 0.413 185 L N -0.002 121.190 121.223 -0.052 0.000 2.388 185 L HA 0.366 4.706 4.340 -0.001 0.000 0.264 185 L C -1.003 175.852 176.870 -0.025 0.000 0.998 185 L CA -1.204 53.613 54.840 -0.037 0.000 0.817 185 L CB 1.653 43.696 42.059 -0.028 0.000 1.338 185 L HN -0.082 nan 8.230 nan 0.000 0.414 186 D N 2.595 122.983 120.400 -0.021 0.000 2.982 186 D HA 0.242 4.881 4.640 -0.001 0.000 0.222 186 D C -0.121 176.179 176.300 -0.001 0.000 1.124 186 D CA 0.879 54.872 54.000 -0.011 0.000 0.810 186 D CB 0.427 41.221 40.800 -0.010 0.000 1.152 186 D HN 0.655 nan 8.370 nan 0.000 0.538 187 A N 2.019 124.846 122.820 0.011 0.000 2.610 187 A HA 0.591 4.911 4.320 -0.001 0.000 0.291 187 A C 0.177 177.787 177.584 0.043 0.000 1.086 187 A CA -0.804 51.245 52.037 0.020 0.000 0.677 187 A CB 1.015 20.025 19.000 0.017 0.000 1.278 187 A HN 0.334 nan 8.150 nan 0.000 0.414 191 K N 1.066 121.491 120.400 0.041 0.000 2.362 191 K HA -0.037 4.283 4.320 -0.001 0.000 0.200 191 K C -0.004 176.706 176.600 0.182 0.000 1.046 191 K CA 1.111 57.449 56.287 0.085 0.000 0.952 191 K CB 0.459 32.956 32.500 -0.004 0.000 0.753 191 K HN 0.169 nan 8.250 nan 0.000 0.466 192 D N 1.097 121.726 120.400 0.382 0.000 2.414 192 D HA 0.131 4.771 4.640 -0.001 0.000 0.232 192 D C 0.690 177.012 176.300 0.037 0.000 1.070 192 D CA -0.518 53.558 54.000 0.127 0.000 0.839 192 D CB 1.372 42.185 40.800 0.021 0.000 1.079 192 D HN 0.081 nan 8.370 nan 0.000 0.521 193 L N 3.386 124.622 121.223 0.021 0.000 2.456 193 L HA -0.071 4.269 4.340 -0.001 0.000 0.224 193 L C 2.331 179.179 176.870 -0.036 0.000 1.148 193 L CA 0.506 55.347 54.840 0.003 0.000 0.825 193 L CB -0.042 42.021 42.059 0.007 0.000 0.937 193 L HN 0.256 nan 8.230 nan 0.000 0.450 194 R N 0.216 120.677 120.500 -0.065 0.000 2.066 194 R HA 0.002 4.341 4.340 -0.001 0.000 0.224 194 R C 2.049 178.269 176.300 -0.132 0.000 1.122 194 R CA 0.773 56.827 56.100 -0.078 0.000 0.974 194 R CB -0.363 29.896 30.300 -0.069 0.000 0.871 194 R HN 0.339 nan 8.270 nan 0.000 0.435 195 R N 0.876 121.224 120.500 -0.255 0.000 2.357 195 R HA 0.078 4.417 4.340 -0.001 0.000 0.202 195 R C 1.739 177.832 176.300 -0.345 0.000 1.047 195 R CA 0.661 56.516 56.100 -0.409 0.000 1.034 195 R CB -0.063 29.756 30.300 -0.801 0.000 0.875 195 R HN 0.152 nan 8.270 nan 0.000 0.473 196 A N 0.996 123.713 122.820 -0.172 0.000 2.169 196 A HA 0.023 4.342 4.320 -0.001 0.000 0.212 196 A C 0.512 178.078 177.584 -0.030 0.000 1.153 196 A CA 0.307 52.332 52.037 -0.020 0.000 0.756 196 A CB 0.153 19.175 19.000 0.036 0.000 0.813 196 A HN -0.002 nan 8.150 nan 0.000 0.471 197 R N 0.005 120.471 120.500 -0.057 0.000 2.404 197 R HA 0.502 4.842 4.340 -0.001 0.000 0.291 197 R C 0.180 176.448 176.300 -0.053 0.000 1.025 197 R CA -0.011 56.063 56.100 -0.043 0.000 0.991 197 R CB 0.114 30.391 30.300 -0.038 0.000 1.053 197 R HN 0.191 nan 8.270 nan 0.000 0.479 198 A N 2.221 125.013 122.820 -0.047 0.000 2.540 198 A HA 0.084 4.403 4.320 -0.001 0.000 0.268 198 A C 1.523 179.060 177.584 -0.077 0.000 1.061 198 A CA 0.818 52.817 52.037 -0.063 0.000 0.821 198 A CB -0.338 18.633 19.000 -0.048 0.000 0.970 198 A HN 0.869 nan 8.150 nan 0.000 0.524 199 A N 3.435 126.178 122.820 -0.129 0.000 1.908 199 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 199 A C 2.271 179.802 177.584 -0.089 0.000 1.181 199 A CA 2.177 54.127 52.037 -0.146 0.000 0.627 199 A CB -0.615 18.197 19.000 -0.313 0.000 0.818 199 A HN 1.817 nan 8.150 nan 0.000 0.445 200 A N -1.328 121.404 122.820 -0.147 0.000 2.208 200 A HA 0.106 4.426 4.320 -0.001 0.000 0.209 200 A C 1.655 179.253 177.584 0.024 0.000 1.161 200 A CA 0.967 52.998 52.037 -0.010 0.000 0.782 200 A CB -0.122 18.851 19.000 -0.045 0.000 0.816 200 A HN 0.415 nan 8.150 nan 0.000 0.477 201 E N -0.132 120.066 120.200 -0.004 0.000 2.415 201 E HA 0.156 4.506 4.350 -0.001 0.000 0.197 201 E C -0.138 176.468 176.600 0.011 0.000 1.007 201 E CA 0.401 56.803 56.400 0.003 0.000 0.890 201 E CB 0.438 30.131 29.700 -0.011 0.000 0.891 201 E HN 0.458 nan 8.360 nan 0.000 0.496 202 S N -0.292 115.418 115.700 0.015 0.000 2.671 202 S HA 0.514 4.984 4.470 -0.001 0.000 0.277 202 S C -0.225 174.391 174.600 0.026 0.000 1.165 202 S CA -0.716 57.493 58.200 0.015 0.000 0.822 202 S CB 1.658 64.859 63.200 0.002 0.000 1.150 202 S HN -0.028 nan 8.310 nan 0.000 0.479 203 I N 1.707 122.288 120.570 0.019 0.000 2.325 203 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 203 I C -0.937 175.186 176.117 0.010 0.000 1.019 203 I CA -0.091 61.221 61.300 0.020 0.000 1.302 203 I CB 0.480 38.487 38.000 0.013 0.000 1.401 203 I HN 0.394 nan 8.210 nan 0.000 0.485 204 I N 8.939 129.516 120.570 0.010 0.000 2.437 204 I HA 0.307 4.477 4.170 -0.001 0.000 0.279 204 I C -2.370 173.740 176.117 -0.012 0.000 1.028 204 I CA -1.944 59.352 61.300 -0.007 0.000 1.142 204 I CB 1.280 39.270 38.000 -0.017 0.000 1.266 204 I HN 0.245 nan 8.210 nan 0.000 0.461 205 P HA 0.195 nan 4.420 nan 0.000 0.271 205 P C -0.290 176.994 177.300 -0.027 0.000 1.218 205 P CA 0.042 63.133 63.100 -0.015 0.000 0.780 205 P CB 1.071 32.763 31.700 -0.013 0.000 0.901 206 T N -0.208 114.329 114.554 -0.029 0.000 2.769 206 T HA 0.536 4.886 4.350 -0.001 0.000 0.306 206 T C -0.911 173.769 174.700 -0.033 0.000 1.400 206 T CA -0.512 61.565 62.100 -0.039 0.000 1.007 206 T CB 0.625 69.457 68.868 -0.060 0.000 1.392 206 T HN 0.427 nan 8.240 nan 0.000 0.500 207 T N -0.003 114.532 114.554 -0.031 0.000 2.899 207 T HA 0.674 5.024 4.350 -0.001 0.000 0.284 207 T C -0.027 174.653 174.700 -0.034 0.000 1.004 207 T CA -0.511 61.573 62.100 -0.026 0.000 1.043 207 T CB 1.382 70.239 68.868 -0.018 0.000 1.013 207 T HN 0.717 nan 8.240 nan 0.000 0.518 208 T N -0.620 113.916 114.554 -0.029 0.000 2.933 208 T HA 0.613 4.963 4.350 -0.001 0.000 0.305 208 T C 0.819 175.502 174.700 -0.028 0.000 1.092 208 T CA -0.149 61.930 62.100 -0.034 0.000 1.008 208 T CB 1.261 70.110 68.868 -0.031 0.000 1.102 208 T HN 0.908 nan 8.240 nan 0.000 0.469 209 G N 1.152 109.934 108.800 -0.029 0.000 3.159 209 G HA2 0.419 4.378 3.960 -0.001 0.000 0.232 209 G HA3 0.419 4.378 3.960 -0.001 0.000 0.232 209 G C 1.513 176.394 174.900 -0.032 0.000 1.116 209 G CA 0.639 45.723 45.100 -0.027 0.000 0.767 209 G HN 0.934 nan 8.290 nan 0.000 0.547 210 A N 1.406 124.205 122.820 -0.036 0.000 1.948 210 A HA 0.128 4.448 4.320 -0.001 0.000 0.220 210 A C 2.739 180.289 177.584 -0.058 0.000 1.177 210 A CA 2.357 54.367 52.037 -0.044 0.000 0.636 210 A CB -0.640 18.335 19.000 -0.043 0.000 0.815 210 A HN 0.726 nan 8.150 nan 0.000 0.449 211 A N -0.034 122.755 122.820 -0.053 0.000 1.858 211 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 211 A C 2.115 179.661 177.584 -0.063 0.000 1.190 211 A CA 1.915 53.914 52.037 -0.063 0.000 0.617 211 A CB -0.509 18.462 19.000 -0.049 0.000 0.827 211 A HN 0.576 nan 8.150 nan 0.000 0.443 212 K N -0.168 120.203 120.400 -0.049 0.000 2.026 212 K HA -0.045 4.275 4.320 -0.001 0.000 0.208 212 K C 2.227 178.799 176.600 -0.047 0.000 1.048 212 K CA 1.165 57.426 56.287 -0.045 0.000 0.929 212 K CB -0.434 32.047 32.500 -0.033 0.000 0.713 212 K HN 0.414 nan 8.250 nan 0.000 0.439 213 A N 1.362 124.156 122.820 -0.043 0.000 2.084 213 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 213 A C 2.335 179.889 177.584 -0.050 0.000 1.161 213 A CA 1.433 53.446 52.037 -0.039 0.000 0.653 213 A CB -0.840 18.142 19.000 -0.031 0.000 0.802 213 A HN 0.108 nan 8.150 nan 0.000 0.457 214 V N -0.413 119.460 119.914 -0.069 0.000 2.469 214 V HA -0.310 3.810 4.120 -0.001 0.000 0.251 214 V C 2.969 179.019 176.094 -0.074 0.000 1.064 214 V CA 1.878 64.127 62.300 -0.085 0.000 1.066 214 V CB -1.041 30.711 31.823 -0.118 0.000 0.667 214 V HN 0.659 nan 8.190 nan 0.000 0.461 215 A N -0.499 122.282 122.820 -0.066 0.000 2.019 215 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 215 A C 2.166 179.724 177.584 -0.042 0.000 1.164 215 A CA 1.518 53.520 52.037 -0.057 0.000 0.644 215 A CB -0.438 18.532 19.000 -0.050 0.000 0.805 215 A HN 0.536 nan 8.150 nan 0.000 0.449 216 L N -0.365 120.835 121.223 -0.038 0.000 2.083 216 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 216 L C 2.431 179.283 176.870 -0.031 0.000 1.083 216 L CA 1.719 56.541 54.840 -0.031 0.000 0.752 216 L CB -0.422 41.620 42.059 -0.028 0.000 0.899 216 L HN 0.493 nan 8.230 nan 0.000 0.433 217 V N -4.216 115.675 119.914 -0.037 0.000 3.644 217 V HA 0.201 4.321 4.120 -0.001 0.000 0.267 217 V C 0.807 176.882 176.094 -0.032 0.000 1.277 217 V CA 0.026 62.306 62.300 -0.034 0.000 1.096 217 V CB 0.341 32.140 31.823 -0.040 0.000 0.828 217 V HN 0.196 nan 8.190 nan 0.000 0.446 218 L N 1.109 122.308 121.223 -0.041 0.000 2.481 218 L HA 0.458 4.797 4.340 -0.001 0.000 0.255 218 L C -1.999 174.844 176.870 -0.044 0.000 1.192 218 L CA -1.311 53.507 54.840 -0.037 0.000 0.924 218 L CB 1.999 44.024 42.059 -0.057 0.000 1.179 218 L HN 0.014 nan 8.230 nan 0.000 0.491 219 P HA -0.200 nan 4.420 nan 0.000 0.217 219 P C 0.791 178.073 177.300 -0.029 0.000 1.148 219 P CA 1.207 64.293 63.100 -0.023 0.000 0.828 219 P CB 0.298 31.994 31.700 -0.007 0.000 0.783 220 E N -0.782 119.406 120.200 -0.020 0.000 2.409 220 E HA -0.069 4.281 4.350 -0.001 0.000 0.198 220 E C 1.340 177.861 176.600 -0.132 0.000 1.024 220 E CA 0.693 57.082 56.400 -0.018 0.000 0.861 220 E CB -0.852 28.916 29.700 0.112 0.000 0.788 220 E HN 0.306 nan 8.360 nan 0.000 0.521 221 L N 0.484 121.605 121.223 -0.169 0.000 2.700 221 L HA 0.171 4.511 4.340 -0.001 0.000 0.234 221 L C 0.708 177.506 176.870 -0.121 0.000 1.156 221 L CA -0.359 54.357 54.840 -0.207 0.000 0.946 221 L CB 0.061 41.979 42.059 -0.235 0.000 1.216 221 L HN -0.016 nan 8.230 nan 0.000 0.493 222 K N 0.876 121.227 120.400 -0.082 0.000 2.451 222 K HA 0.166 4.486 4.320 -0.001 0.000 0.280 222 K C 1.200 177.769 176.600 -0.052 0.000 1.020 222 K CA 0.944 57.197 56.287 -0.057 0.000 1.008 222 K CB 0.419 32.896 32.500 -0.038 0.000 0.917 222 K HN 0.217 nan 8.250 nan 0.000 0.478 223 G N 3.506 112.279 108.800 -0.046 0.000 2.168 223 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.263 223 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.263 223 G C 0.466 175.341 174.900 -0.042 0.000 0.977 223 G CA 0.814 45.892 45.100 -0.037 0.000 0.659 223 G HN 0.745 nan 8.290 nan 0.000 0.533 224 K N -1.008 119.357 120.400 -0.058 0.000 2.355 224 K HA 0.491 4.811 4.320 -0.001 0.000 0.198 224 K C 0.599 177.164 176.600 -0.057 0.000 1.039 224 K CA 0.153 56.404 56.287 -0.059 0.000 1.075 224 K CB 0.701 33.149 32.500 -0.086 0.000 0.870 224 K HN 0.376 nan 8.250 nan 0.000 0.540 225 L N 0.581 121.768 121.223 -0.061 0.000 2.388 225 L HA 0.435 4.775 4.340 -0.001 0.000 0.264 225 L C -0.809 176.033 176.870 -0.047 0.000 0.998 225 L CA -1.009 53.797 54.840 -0.058 0.000 0.817 225 L CB 1.927 43.938 42.059 -0.080 0.000 1.338 225 L HN -0.061 nan 8.230 nan 0.000 0.414 226 N N 0.041 118.718 118.700 -0.038 0.000 2.934 226 N HA 0.861 5.601 4.740 -0.001 0.000 0.253 226 N C -1.023 174.471 175.510 -0.026 0.000 1.466 226 N CA 0.165 53.196 53.050 -0.031 0.000 0.858 226 N CB 2.737 41.210 38.487 -0.024 0.000 1.459 226 N HN 0.809 nan 8.380 nan 0.000 0.532 227 G N -0.522 108.264 108.800 -0.022 0.000 2.321 227 G HA2 0.514 4.474 3.960 -0.001 0.000 0.296 227 G HA3 0.514 4.474 3.960 -0.001 0.000 0.296 227 G C -1.572 173.320 174.900 -0.014 0.000 1.287 227 G CA -0.147 44.944 45.100 -0.016 0.000 0.846 227 G HN 0.734 nan 8.290 nan 0.000 0.508 228 M N -1.469 118.126 119.600 -0.008 0.000 2.843 228 M HA 0.911 5.391 4.480 -0.001 0.000 0.273 228 M C -0.997 175.302 176.300 -0.002 0.000 1.286 228 M CA -1.037 54.257 55.300 -0.009 0.000 0.807 228 M CB 1.825 34.420 32.600 -0.009 0.000 1.684 228 M HN 1.760 nan 8.290 nan 0.000 0.458 229 A N 1.253 124.069 122.820 -0.007 0.000 2.413 229 A HA 0.919 5.238 4.320 -0.001 0.000 0.307 229 A C -1.340 176.246 177.584 0.002 0.000 1.087 229 A CA -0.844 51.194 52.037 0.002 0.000 0.750 229 A CB 2.067 21.048 19.000 -0.031 0.000 1.296 229 A HN 0.938 nan 8.150 nan 0.000 0.423 230 M N 2.640 122.253 119.600 0.022 0.000 2.106 230 M HA 0.334 4.813 4.480 -0.001 0.000 0.288 230 M C -0.563 175.763 176.300 0.044 0.000 0.941 230 M CA -0.501 54.811 55.300 0.020 0.000 0.934 230 M CB 1.518 34.126 32.600 0.013 0.000 1.551 230 M HN 0.625 nan 8.290 nan 0.000 0.437 231 R N 2.450 122.974 120.500 0.040 0.000 2.340 231 R HA 0.559 4.898 4.340 -0.001 0.000 0.300 231 R C -0.464 175.884 176.300 0.079 0.000 1.069 231 R CA -0.200 55.946 56.100 0.076 0.000 0.984 231 R CB 0.804 31.139 30.300 0.059 0.000 1.003 231 R HN 0.601 nan 8.270 nan 0.000 0.459 232 V N 0.532 120.502 119.914 0.093 0.000 3.126 232 V HA 0.553 4.673 4.120 -0.001 0.000 0.314 232 V C -2.393 173.784 176.094 0.138 0.000 1.138 232 V CA -2.637 59.712 62.300 0.083 0.000 1.034 232 V CB 2.222 34.069 31.823 0.040 0.000 1.075 232 V HN 0.454 nan 8.190 nan 0.000 0.442 233 P HA 0.203 nan 4.420 nan 0.000 0.238 233 P C -0.260 177.097 177.300 0.095 0.000 1.714 233 P CA 0.452 63.686 63.100 0.224 0.000 0.908 233 P CB -0.843 30.947 31.700 0.150 0.000 1.893 234 T N -3.501 110.963 114.554 -0.149 0.000 2.876 234 T HA 0.436 4.786 4.350 -0.001 0.000 0.289 234 T C -2.276 171.918 174.700 -0.844 0.000 1.014 234 T CA -2.442 59.472 62.100 -0.310 0.000 0.986 234 T CB 2.519 71.278 68.868 -0.182 0.000 1.021 234 T HN -0.170 nan 8.240 nan 0.000 0.458 235 P HA 0.128 nan 4.420 nan 0.000 0.231 235 P C -0.053 176.990 177.300 -0.429 0.000 1.168 235 P CA 0.505 63.155 63.100 -0.751 0.000 0.779 235 P CB 0.171 31.701 31.700 -0.284 0.000 0.844 236 N N -1.461 117.044 118.700 -0.325 0.000 2.745 236 N HA 0.352 5.091 4.740 -0.001 0.000 0.256 236 N C -1.871 173.519 175.510 -0.200 0.000 1.268 236 N CA -0.293 52.620 53.050 -0.228 0.000 0.887 236 N CB 1.306 39.688 38.487 -0.175 0.000 1.575 236 N HN -0.276 nan 8.380 nan 0.000 0.496 237 V N 0.015 119.800 119.914 -0.215 0.000 3.337 237 V HA -0.043 4.077 4.120 -0.001 0.000 0.480 237 V C -0.677 175.198 176.094 -0.366 0.000 0.682 237 V CA 0.029 62.201 62.300 -0.213 0.000 2.024 237 V CB -1.363 30.433 31.823 -0.044 0.000 2.475 237 V HN 0.825 nan 8.190 nan 0.000 0.501 238 S N 1.410 116.746 115.700 -0.607 0.000 2.697 238 S HA 0.938 5.408 4.470 -0.001 0.000 0.289 238 S C -0.653 173.600 174.600 -0.578 0.000 1.149 238 S CA -0.239 57.528 58.200 -0.721 0.000 0.850 238 S CB 2.480 64.956 63.200 -1.208 0.000 1.151 238 S HN 1.971 nan 8.310 nan 0.000 0.491 239 V N 1.269 120.992 119.914 -0.319 0.000 2.851 239 V HA 0.658 4.778 4.120 -0.001 0.000 0.307 239 V C -1.497 174.601 176.094 0.007 0.000 1.129 239 V CA -0.441 61.713 62.300 -0.243 0.000 0.932 239 V CB 1.765 33.128 31.823 -0.767 0.000 1.024 239 V HN 0.704 nan 8.190 nan 0.000 0.426 240 V N 5.005 124.978 119.914 0.097 0.000 2.539 240 V HA 0.554 4.674 4.120 -0.001 0.000 0.292 240 V C -0.537 175.560 176.094 0.005 0.000 1.045 240 V CA -0.273 62.092 62.300 0.108 0.000 0.945 240 V CB 1.815 33.749 31.823 0.184 0.000 0.993 240 V HN 0.973 nan 8.190 nan 0.000 0.464 241 D N 3.915 124.327 120.400 0.020 0.000 2.462 241 D HA 0.410 5.050 4.640 -0.001 0.000 0.245 241 D C -1.200 175.131 176.300 0.050 0.000 1.122 241 D CA -0.349 53.647 54.000 -0.006 0.000 0.864 241 D CB 1.555 42.331 40.800 -0.041 0.000 1.098 241 D HN 0.349 nan 8.370 nan 0.000 0.541 242 L N 4.618 125.903 121.223 0.103 0.000 2.305 242 L HA 0.580 4.920 4.340 -0.001 0.000 0.284 242 L C -1.477 175.441 176.870 0.080 0.000 1.013 242 L CA -0.624 54.284 54.840 0.113 0.000 0.819 242 L CB 1.713 43.902 42.059 0.217 0.000 1.227 242 L HN 0.192 nan 8.230 nan 0.000 0.417 243 V N 5.141 125.082 119.914 0.045 0.000 2.417 243 V HA 0.913 5.032 4.120 -0.001 0.000 0.291 243 V C 0.056 176.170 176.094 0.033 0.000 1.024 243 V CA -0.104 62.215 62.300 0.032 0.000 0.861 243 V CB 1.144 32.975 31.823 0.014 0.000 0.985 243 V HN 0.977 nan 8.190 nan 0.000 0.436 244 A N 3.994 126.839 122.820 0.041 0.000 2.498 244 A HA 0.832 5.152 4.320 -0.001 0.000 0.298 244 A C -0.799 176.806 177.584 0.036 0.000 1.075 244 A CA -0.678 51.383 52.037 0.040 0.000 0.714 244 A CB 1.688 20.724 19.000 0.061 0.000 1.299 244 A HN 0.604 nan 8.150 nan 0.000 0.407 245 E N 1.022 121.242 120.200 0.033 0.000 2.146 245 E HA 0.437 4.787 4.350 -0.001 0.000 0.282 245 E C -1.105 175.527 176.600 0.053 0.000 0.989 245 E CA -0.358 56.061 56.400 0.032 0.000 0.799 245 E CB 1.376 31.090 29.700 0.023 0.000 1.088 245 E HN 0.440 nan 8.360 nan 0.000 0.397 246 L N 2.573 123.829 121.223 0.056 0.000 2.375 246 L HA 0.205 4.545 4.340 -0.001 0.000 0.268 246 L C 1.575 178.493 176.870 0.080 0.000 1.058 246 L CA 0.201 55.096 54.840 0.091 0.000 0.803 246 L CB 0.898 43.005 42.059 0.080 0.000 1.212 246 L HN 0.562 nan 8.230 nan 0.000 0.451 247 E N 0.177 120.442 120.200 0.108 0.000 2.086 247 E HA 0.010 4.360 4.350 -0.001 0.000 0.190 247 E C -0.005 176.639 176.600 0.073 0.000 0.975 247 E CA 0.762 57.211 56.400 0.082 0.000 0.813 247 E CB 0.302 30.053 29.700 0.086 0.000 0.768 247 E HN 0.386 nan 8.360 nan 0.000 0.457 248 K N 1.255 121.717 120.400 0.105 0.000 2.098 248 K HA 0.142 4.462 4.320 -0.001 0.000 0.257 248 K C -0.304 176.310 176.600 0.022 0.000 0.999 248 K CA -0.294 56.045 56.287 0.087 0.000 0.924 248 K CB 1.246 33.851 32.500 0.174 0.000 1.028 248 K HN -0.097 nan 8.250 nan 0.000 0.466 249 E N 1.617 121.818 120.200 0.002 0.000 2.289 249 E HA 0.207 4.556 4.350 -0.001 0.000 0.278 249 E C -0.888 175.660 176.600 -0.086 0.000 1.032 249 E CA -0.596 55.784 56.400 -0.034 0.000 0.854 249 E CB 0.773 30.463 29.700 -0.017 0.000 1.046 249 E HN 0.343 nan 8.360 nan 0.000 0.409 250 V N 0.685 120.511 119.914 -0.146 0.000 3.167 250 V HA 0.784 4.904 4.120 -0.001 0.000 0.310 250 V C -0.263 175.731 176.094 -0.167 0.000 1.207 250 V CA -0.380 61.776 62.300 -0.239 0.000 1.059 250 V CB 1.501 33.000 31.823 -0.541 0.000 1.079 250 V HN 0.818 nan 8.190 nan 0.000 0.446 251 T N -2.646 111.808 114.554 -0.167 0.000 2.916 251 T HA 0.610 4.959 4.350 -0.001 0.000 0.292 251 T C 0.682 175.323 174.700 -0.098 0.000 1.064 251 T CA -0.047 61.993 62.100 -0.099 0.000 1.011 251 T CB 1.542 70.376 68.868 -0.057 0.000 1.152 251 T HN 0.712 nan 8.240 nan 0.000 0.510 252 V N 1.204 121.086 119.914 -0.054 0.000 2.407 252 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 252 V C 2.567 178.660 176.094 -0.002 0.000 1.055 252 V CA 2.036 64.319 62.300 -0.028 0.000 1.049 252 V CB -1.103 30.714 31.823 -0.010 0.000 0.662 252 V HN 0.887 nan 8.190 nan 0.000 0.455 253 E N 0.288 120.487 120.200 -0.001 0.000 2.051 253 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 253 E C 2.203 178.817 176.600 0.025 0.000 0.991 253 E CA 1.411 57.823 56.400 0.020 0.000 0.799 253 E CB -0.294 29.414 29.700 0.013 0.000 0.748 253 E HN 0.647 nan 8.360 nan 0.000 0.449 254 E N 0.108 120.307 120.200 -0.002 0.000 2.051 254 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 254 E C 2.106 178.759 176.600 0.089 0.000 0.991 254 E CA 1.260 57.677 56.400 0.027 0.000 0.799 254 E CB -0.008 29.666 29.700 -0.043 0.000 0.748 254 E HN 0.054 nan 8.360 nan 0.000 0.449 255 V N 1.559 121.464 119.914 -0.015 0.000 2.261 255 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 255 V C 1.811 178.001 176.094 0.161 0.000 1.047 255 V CA 2.067 64.416 62.300 0.081 0.000 1.015 255 V CB -0.653 31.153 31.823 -0.029 0.000 0.642 255 V HN 0.294 nan 8.190 nan 0.000 0.446 256 N N 0.140 118.916 118.700 0.126 0.000 2.120 256 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 256 N C 1.925 177.469 175.510 0.056 0.000 1.024 256 N CA 1.193 54.360 53.050 0.195 0.000 0.852 256 N CB -0.294 38.343 38.487 0.250 0.000 1.003 256 N HN 0.488 nan 8.380 nan 0.000 0.424 257 A N 1.123 123.960 122.820 0.028 0.000 1.933 257 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 257 A C 2.301 179.866 177.584 -0.032 0.000 1.175 257 A CA 1.707 53.720 52.037 -0.040 0.000 0.628 257 A CB -0.757 18.248 19.000 0.009 0.000 0.814 257 A HN 0.367 nan 8.150 nan 0.000 0.444 258 A N -0.215 122.649 122.820 0.074 0.000 1.873 258 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 258 A C 2.172 179.775 177.584 0.033 0.000 1.186 258 A CA 1.461 53.545 52.037 0.078 0.000 0.616 258 A CB -0.604 18.518 19.000 0.205 0.000 0.823 258 A HN 0.465 nan 8.150 nan 0.000 0.442 259 L N -0.632 120.633 121.223 0.070 0.000 2.046 259 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 259 L C 2.638 179.483 176.870 -0.041 0.000 1.077 259 L CA 1.920 56.808 54.840 0.080 0.000 0.747 259 L CB -0.430 41.738 42.059 0.181 0.000 0.896 259 L HN 0.480 nan 8.230 nan 0.000 0.432 260 K N 0.470 120.677 120.400 -0.321 0.000 2.097 260 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 260 K C 2.133 178.587 176.600 -0.244 0.000 1.049 260 K CA 1.288 57.208 56.287 -0.611 0.000 0.933 260 K CB -0.058 31.828 32.500 -1.023 0.000 0.717 260 K HN 0.260 nan 8.250 nan 0.000 0.442 261 A N 1.115 123.843 122.820 -0.153 0.000 1.877 261 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 261 A C 2.369 179.926 177.584 -0.044 0.000 1.186 261 A CA 1.875 53.863 52.037 -0.081 0.000 0.620 261 A CB -0.944 18.022 19.000 -0.057 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.443 262 A N -0.189 122.617 122.820 -0.025 0.000 1.902 262 A HA 0.154 4.474 4.320 -0.001 0.000 0.217 262 A C 2.465 180.059 177.584 0.016 0.000 1.181 262 A CA 2.089 54.128 52.037 0.002 0.000 0.623 262 A CB -0.996 18.019 19.000 0.025 0.000 0.818 262 A HN 1.128 nan 8.150 nan 0.000 0.443 263 A N -0.545 122.289 122.820 0.024 0.000 2.070 263 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 263 A C 1.825 179.428 177.584 0.032 0.000 1.159 263 A CA 1.585 53.653 52.037 0.051 0.000 0.656 263 A CB -0.336 18.724 19.000 0.100 0.000 0.800 263 A HN 0.663 nan 8.150 nan 0.000 0.453 264 E N -1.218 118.984 120.200 0.002 0.000 2.431 264 E HA 0.149 4.498 4.350 -0.001 0.000 0.200 264 E C 1.578 178.178 176.600 -0.000 0.000 0.995 264 E CA 0.257 56.657 56.400 0.000 0.000 0.915 264 E CB 0.260 29.949 29.700 -0.018 0.000 0.930 264 E HN 0.547 nan 8.360 nan 0.000 0.496 265 G N 1.715 110.513 108.800 -0.003 0.000 3.198 265 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.203 265 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.203 265 G C 1.127 176.029 174.900 0.004 0.000 1.950 265 G CA 0.086 45.185 45.100 -0.002 0.000 0.798 265 G HN 0.135 nan 8.290 nan 0.000 0.720 266 E N 0.627 120.827 120.200 0.001 0.000 2.130 266 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 266 E C 2.083 178.688 176.600 0.009 0.000 0.998 266 E CA 1.122 57.524 56.400 0.004 0.000 0.806 266 E CB -0.422 29.277 29.700 -0.001 0.000 0.738 266 E HN 0.400 nan 8.360 nan 0.000 0.459 267 L N 0.756 121.988 121.223 0.016 0.000 2.700 267 L HA 0.195 4.535 4.340 -0.001 0.000 0.234 267 L C 1.074 177.963 176.870 0.031 0.000 1.156 267 L CA -0.396 54.459 54.840 0.024 0.000 0.946 267 L CB 0.106 42.188 42.059 0.039 0.000 1.216 267 L HN -0.059 nan 8.230 nan 0.000 0.493 268 K N 0.868 121.284 120.400 0.026 0.000 2.511 268 K HA 0.085 4.405 4.320 -0.001 0.000 0.280 268 K C 1.208 177.825 176.600 0.028 0.000 1.008 268 K CA 1.164 57.468 56.287 0.029 0.000 1.050 268 K CB 0.301 32.813 32.500 0.021 0.000 0.889 268 K HN 0.287 nan 8.250 nan 0.000 0.484 269 G N 3.572 112.393 108.800 0.034 0.000 2.258 269 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.233 269 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.233 269 G C 0.594 175.514 174.900 0.033 0.000 1.006 269 G CA 0.191 45.308 45.100 0.028 0.000 0.620 269 G HN 0.529 nan 8.290 nan 0.000 0.511 270 I N -0.412 120.181 120.570 0.039 0.000 3.132 270 I HA 0.442 4.612 4.170 -0.001 0.000 0.255 270 I C 0.996 177.156 176.117 0.072 0.000 1.118 270 I CA 0.297 61.624 61.300 0.044 0.000 1.463 270 I CB -0.776 37.240 38.000 0.027 0.000 1.356 270 I HN 0.245 nan 8.210 nan 0.000 0.463 271 L N 1.304 122.574 121.223 0.079 0.000 2.295 271 L HA 0.725 5.065 4.340 -0.001 0.000 0.285 271 L C -0.138 176.799 176.870 0.111 0.000 1.035 271 L CA -0.161 54.743 54.840 0.107 0.000 0.806 271 L CB 1.132 43.261 42.059 0.116 0.000 1.214 271 L HN 0.194 nan 8.230 nan 0.000 0.426 272 A N 4.111 127.011 122.820 0.134 0.000 2.387 272 A HA 0.750 5.069 4.320 -0.001 0.000 0.298 272 A C -1.936 175.781 177.584 0.220 0.000 1.165 272 A CA -0.461 51.671 52.037 0.157 0.000 0.814 272 A CB 1.122 20.211 19.000 0.148 0.000 1.357 272 A HN 0.731 nan 8.150 nan 0.000 0.443 273 Y N -0.037 120.303 120.300 0.067 0.000 2.401 273 Y HA 0.583 5.133 4.550 -0.001 0.000 0.330 273 Y C -0.441 175.503 175.900 0.073 0.000 1.071 273 Y CA -0.152 57.984 58.100 0.060 0.000 1.049 273 Y CB 1.913 40.398 38.460 0.041 0.000 1.239 273 Y HN 0.834 nan 8.280 nan 0.000 0.437 274 S N 3.952 119.433 115.700 -0.365 0.000 2.536 274 S HA 0.461 4.931 4.470 -0.001 0.000 0.287 274 S C -0.678 173.715 174.600 -0.345 0.000 1.101 274 S CA -0.550 57.524 58.200 -0.210 0.000 0.950 274 S CB 1.493 64.697 63.200 0.006 0.000 1.056 274 S HN 0.866 nan 8.310 nan 0.000 0.481 275 E N 1.502 121.600 120.200 -0.169 0.000 2.693 275 E HA 0.183 4.533 4.350 -0.001 0.000 0.214 275 E C -0.512 176.063 176.600 -0.043 0.000 0.990 275 E CA -0.206 56.126 56.400 -0.113 0.000 1.047 275 E CB 0.616 30.294 29.700 -0.036 0.000 1.039 275 E HN 0.576 nan 8.360 nan 0.000 0.475 276 E N 2.158 122.336 120.200 -0.037 0.000 2.283 276 E HA 0.166 4.516 4.350 -0.001 0.000 0.271 276 E C -2.180 174.416 176.600 -0.006 0.000 1.031 276 E CA -1.976 54.407 56.400 -0.029 0.000 0.868 276 E CB 1.234 30.900 29.700 -0.058 0.000 1.094 276 E HN -0.027 nan 8.360 nan 0.000 0.401 277 P HA 0.226 nan 4.420 nan 0.000 0.219 277 P C -0.333 176.970 177.300 0.005 0.000 1.832 277 P CA 0.055 63.168 63.100 0.022 0.000 1.014 277 P CB -0.045 31.663 31.700 0.014 0.000 1.939 278 L N 1.429 122.647 121.223 -0.009 0.000 2.448 278 L HA 0.628 4.968 4.340 -0.001 0.000 0.258 278 L C 1.086 177.895 176.870 -0.102 0.000 1.104 278 L CA -1.175 53.602 54.840 -0.105 0.000 0.800 278 L CB 1.187 43.099 42.059 -0.245 0.000 1.241 278 L HN 0.026 nan 8.230 nan 0.000 0.472 279 V N -3.101 116.685 119.914 -0.213 0.000 3.155 279 V HA 0.394 4.513 4.120 -0.001 0.000 0.313 279 V C 0.936 176.782 176.094 -0.413 0.000 1.162 279 V CA 0.013 62.203 62.300 -0.183 0.000 1.048 279 V CB 1.423 33.235 31.823 -0.018 0.000 1.092 279 V HN 0.908 nan 8.190 nan 0.000 0.447 280 S N 0.425 116.001 115.700 -0.206 0.000 2.372 280 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 280 S C 1.822 176.366 174.600 -0.094 0.000 1.044 280 S CA 1.814 59.960 58.200 -0.090 0.000 1.050 280 S CB -0.762 62.546 63.200 0.180 0.000 0.901 280 S HN 0.813 nan 8.310 nan 0.000 0.447 281 R N 1.677 122.120 120.500 -0.094 0.000 2.139 281 R HA -0.061 4.279 4.340 -0.001 0.000 0.243 281 R C 1.639 177.851 176.300 -0.147 0.000 1.145 281 R CA 1.525 57.566 56.100 -0.099 0.000 0.976 281 R CB -1.142 29.107 30.300 -0.086 0.000 0.866 281 R HN 0.612 nan 8.270 nan 0.000 0.449 282 D N -0.674 119.583 120.400 -0.239 0.000 2.264 282 D HA -0.143 4.497 4.640 -0.001 0.000 0.208 282 D C 1.158 177.149 176.300 -0.514 0.000 0.966 282 D CA 1.013 54.784 54.000 -0.382 0.000 0.864 282 D CB -0.094 40.406 40.800 -0.500 0.000 0.933 282 D HN 0.326 nan 8.370 nan 0.000 0.499 283 Y N 0.034 120.163 120.300 -0.284 0.000 2.457 283 Y HA 0.105 4.654 4.550 -0.001 0.000 0.263 283 Y C 0.671 176.514 175.900 -0.095 0.000 1.164 283 Y CA -0.547 57.430 58.100 -0.205 0.000 1.274 283 Y CB -0.053 38.256 38.460 -0.251 0.000 1.097 283 Y HN -0.221 nan 8.280 nan 0.000 0.523 284 N N 0.871 119.580 118.700 0.014 0.000 2.416 284 N HA 0.280 5.019 4.740 -0.001 0.000 0.271 284 N C 0.863 176.416 175.510 0.071 0.000 1.245 284 N CA 1.408 54.486 53.050 0.047 0.000 0.940 284 N CB 0.186 38.666 38.487 -0.012 0.000 1.175 284 N HN 0.497 nan 8.380 nan 0.000 0.483 285 G N 1.502 110.373 108.800 0.119 0.000 2.211 285 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.201 285 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.201 285 G C -0.031 174.862 174.900 -0.013 0.000 0.997 285 G CA 0.052 45.189 45.100 0.061 0.000 0.652 285 G HN 0.898 nan 8.290 nan 0.000 0.500 286 S N 0.841 116.553 115.700 0.020 0.000 2.510 286 S HA 0.463 4.933 4.470 -0.001 0.000 0.279 286 S C 1.471 176.049 174.600 -0.037 0.000 1.284 286 S CA 1.036 59.241 58.200 0.008 0.000 1.059 286 S CB 1.434 64.709 63.200 0.126 0.000 0.901 286 S HN 1.262 nan 8.310 nan 0.000 0.491 287 T N 0.089 114.551 114.554 -0.153 0.000 3.081 287 T HA 0.106 4.456 4.350 -0.001 0.000 0.255 287 T C 0.942 175.588 174.700 -0.090 0.000 1.113 287 T CA 0.274 62.195 62.100 -0.297 0.000 1.082 287 T CB -0.947 67.525 68.868 -0.660 0.000 0.939 287 T HN 0.848 nan 8.240 nan 0.000 0.506 288 V N -0.122 119.793 119.914 0.001 0.000 3.441 288 V HA 0.413 4.533 4.120 -0.001 0.000 0.300 288 V C 1.269 177.424 176.094 0.102 0.000 1.091 288 V CA -0.215 62.119 62.300 0.057 0.000 1.099 288 V CB 0.699 32.572 31.823 0.083 0.000 1.138 288 V HN 0.231 nan 8.190 nan 0.000 0.471 289 S N 0.055 115.817 115.700 0.103 0.000 2.470 289 S HA 0.177 4.647 4.470 -0.001 0.000 0.222 289 S C 0.844 175.527 174.600 0.138 0.000 1.024 289 S CA 0.842 59.113 58.200 0.119 0.000 0.931 289 S CB 0.137 63.382 63.200 0.075 0.000 0.791 289 S HN 1.096 nan 8.310 nan 0.000 0.513 290 S N 1.013 116.799 115.700 0.142 0.000 2.626 290 S HA 0.421 4.891 4.470 -0.001 0.000 0.275 290 S C -1.358 173.320 174.600 0.130 0.000 1.175 290 S CA -0.508 57.783 58.200 0.152 0.000 0.982 290 S CB 1.340 64.654 63.200 0.190 0.000 1.093 290 S HN 0.057 nan 8.310 nan 0.000 0.472 291 T N 5.981 120.605 114.554 0.117 0.000 2.772 291 T HA 0.430 4.780 4.350 -0.001 0.000 0.288 291 T C 0.057 174.787 174.700 0.051 0.000 0.994 291 T CA -0.533 61.639 62.100 0.120 0.000 0.951 291 T CB 0.330 69.319 68.868 0.201 0.000 0.933 291 T HN 0.577 nan 8.240 nan 0.000 0.447 292 I N 3.174 123.743 120.570 -0.001 0.000 2.533 292 I HA 0.092 4.262 4.170 -0.001 0.000 0.284 292 I C 0.757 176.816 176.117 -0.097 0.000 1.109 292 I CA -0.202 61.030 61.300 -0.114 0.000 1.412 292 I CB 0.255 38.215 38.000 -0.066 0.000 1.396 292 I HN 0.695 nan 8.210 nan 0.000 0.543 293 D N 5.239 125.597 120.400 -0.071 0.000 2.500 293 D HA 0.413 5.052 4.640 -0.001 0.000 0.219 293 D C 1.105 177.343 176.300 -0.104 0.000 1.137 293 D CA -0.212 53.809 54.000 0.034 0.000 0.946 293 D CB 0.965 41.859 40.800 0.158 0.000 1.022 293 D HN 0.619 nan 8.370 nan 0.000 0.518 294 A N 3.782 126.456 122.820 -0.243 0.000 1.978 294 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 294 A C 2.026 179.557 177.584 -0.088 0.000 1.170 294 A CA 0.913 52.807 52.037 -0.237 0.000 0.636 294 A CB -0.483 18.210 19.000 -0.511 0.000 0.810 294 A HN 0.700 nan 8.150 nan 0.000 0.448 295 L N -0.511 120.675 121.223 -0.061 0.000 2.275 295 L HA -0.099 4.240 4.340 -0.001 0.000 0.215 295 L C 2.243 179.105 176.870 -0.013 0.000 1.119 295 L CA 1.177 56.007 54.840 -0.018 0.000 0.790 295 L CB -0.262 41.799 42.059 0.002 0.000 0.919 295 L HN 0.294 nan 8.230 nan 0.000 0.443 296 S N -1.492 114.193 115.700 -0.026 0.000 2.528 296 S HA 0.001 4.470 4.470 -0.001 0.000 0.219 296 S C 0.882 175.458 174.600 -0.039 0.000 0.985 296 S CA 0.050 58.229 58.200 -0.035 0.000 0.914 296 S CB -0.041 63.122 63.200 -0.062 0.000 0.776 296 S HN 0.345 nan 8.310 nan 0.000 0.526 297 T N 3.672 118.205 114.554 -0.035 0.000 2.867 297 T HA 0.253 4.603 4.350 -0.001 0.000 0.297 297 T C -0.133 174.557 174.700 -0.016 0.000 0.989 297 T CA 0.811 62.897 62.100 -0.024 0.000 1.159 297 T CB 0.041 68.907 68.868 -0.003 0.000 0.928 297 T HN 0.212 nan 8.240 nan 0.000 0.538 298 M N 2.477 122.066 119.600 -0.018 0.000 2.631 298 M HA 0.667 5.146 4.480 -0.001 0.000 0.288 298 M C -1.221 175.065 176.300 -0.022 0.000 1.260 298 M CA -1.079 54.210 55.300 -0.018 0.000 0.842 298 M CB 2.695 35.285 32.600 -0.017 0.000 1.743 298 M HN 0.238 nan 8.290 nan 0.000 0.461 299 V N 2.119 122.018 119.914 -0.025 0.000 2.888 299 V HA 0.646 4.766 4.120 -0.001 0.000 0.309 299 V C -1.121 174.958 176.094 -0.025 0.000 1.114 299 V CA -0.668 61.613 62.300 -0.033 0.000 0.940 299 V CB 2.598 34.391 31.823 -0.051 0.000 1.021 299 V HN 0.719 nan 8.190 nan 0.000 0.426 300 I N 1.531 122.087 120.570 -0.022 0.000 2.582 300 I HA 0.558 4.728 4.170 -0.001 0.000 0.292 300 I C -0.118 175.988 176.117 -0.017 0.000 1.066 300 I CA -0.625 60.665 61.300 -0.017 0.000 1.053 300 I CB 1.943 39.936 38.000 -0.012 0.000 1.241 300 I HN 0.560 nan 8.210 nan 0.000 0.421 301 D N 4.163 124.554 120.400 -0.016 0.000 2.911 301 D HA -0.197 4.442 4.640 -0.001 0.000 0.227 301 D C 1.407 177.695 176.300 -0.020 0.000 1.164 301 D CA 1.856 55.848 54.000 -0.014 0.000 0.782 301 D CB -0.772 40.023 40.800 -0.009 0.000 1.094 301 D HN 1.199 nan 8.370 nan 0.000 0.425 302 G N -0.437 108.345 108.800 -0.030 0.000 2.284 302 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.268 302 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.268 302 G C 1.161 176.032 174.900 -0.049 0.000 0.980 302 G CA 1.272 46.346 45.100 -0.044 0.000 0.631 302 G HN 0.524 nan 8.290 nan 0.000 0.548 303 K N -1.222 119.160 120.400 -0.030 0.000 2.425 303 K HA 0.379 4.699 4.320 -0.001 0.000 0.201 303 K C 0.989 177.581 176.600 -0.012 0.000 1.128 303 K CA -0.053 56.222 56.287 -0.019 0.000 1.000 303 K CB 0.606 33.104 32.500 -0.003 0.000 0.961 303 K HN 0.443 nan 8.250 nan 0.000 0.555 304 M N 2.166 121.758 119.600 -0.014 0.000 2.180 304 M HA 0.265 4.745 4.480 -0.001 0.000 0.350 304 M C -1.337 174.957 176.300 -0.011 0.000 1.125 304 M CA -0.461 54.836 55.300 -0.005 0.000 1.031 304 M CB 1.597 34.195 32.600 -0.003 0.000 1.623 304 M HN -0.190 nan 8.290 nan 0.000 0.451 305 V N 5.145 125.060 119.914 0.001 0.000 3.001 305 V HA 0.651 4.770 4.120 -0.001 0.000 0.314 305 V C -1.519 174.586 176.094 0.019 0.000 1.099 305 V CA -0.670 61.631 62.300 0.001 0.000 0.989 305 V CB 2.452 34.272 31.823 -0.005 0.000 1.040 305 V HN 0.925 nan 8.190 nan 0.000 0.434 306 K N 3.893 124.299 120.400 0.010 0.000 2.426 306 K HA 0.758 5.077 4.320 -0.001 0.000 0.254 306 K C -2.121 174.479 176.600 -0.000 0.000 0.936 306 K CA -0.501 55.792 56.287 0.010 0.000 0.801 306 K CB 2.044 34.539 32.500 -0.009 0.000 1.139 306 K HN 0.540 nan 8.250 nan 0.000 0.424 307 V N 4.065 123.986 119.914 0.010 0.000 2.588 307 V HA 0.415 4.534 4.120 -0.001 0.000 0.304 307 V C -0.716 175.293 176.094 -0.142 0.000 1.042 307 V CA -0.946 61.314 62.300 -0.067 0.000 0.877 307 V CB 1.882 33.684 31.823 -0.035 0.000 0.996 307 V HN 0.519 nan 8.190 nan 0.000 0.425 308 V N 3.387 123.163 119.914 -0.230 0.000 2.448 308 V HA 0.648 4.768 4.120 -0.001 0.000 0.295 308 V C -0.040 175.807 176.094 -0.412 0.000 1.025 308 V CA -0.134 61.991 62.300 -0.292 0.000 0.859 308 V CB 1.920 33.571 31.823 -0.286 0.000 0.988 308 V HN 0.881 nan 8.190 nan 0.000 0.431 309 S N 4.295 119.746 115.700 -0.415 0.000 2.557 309 S HA 0.662 5.132 4.470 -0.001 0.000 0.291 309 S C -1.307 173.150 174.600 -0.237 0.000 1.116 309 S CA -0.574 57.418 58.200 -0.347 0.000 0.992 309 S CB 0.803 63.760 63.200 -0.406 0.000 1.028 309 S HN 0.531 nan 8.310 nan 0.000 0.484 310 W N 3.883 125.056 121.300 -0.212 0.000 2.303 310 W HA 0.606 5.266 4.660 -0.001 0.000 0.334 310 W C -0.468 176.040 176.519 -0.019 0.000 1.197 310 W CA -0.256 56.914 57.345 -0.291 0.000 1.262 310 W CB 0.694 29.546 29.460 -1.015 0.000 1.153 310 W HN 0.664 nan 8.180 nan 0.000 0.596 311 Y N -0.460 119.886 120.300 0.076 0.000 2.424 311 Y HA 0.255 4.804 4.550 -0.001 0.000 0.323 311 Y C -1.200 174.749 175.900 0.082 0.000 1.174 311 Y CA -2.071 56.076 58.100 0.078 0.000 1.060 311 Y CB 0.619 39.126 38.460 0.077 0.000 1.314 311 Y HN 0.344 nan 8.280 nan 0.000 0.439 312 D N 4.228 124.720 120.400 0.154 0.000 2.374 312 D HA 0.046 4.686 4.640 -0.001 0.000 0.240 312 D C 0.755 177.133 176.300 0.129 0.000 1.229 312 D CA 0.092 54.141 54.000 0.081 0.000 0.895 312 D CB 0.542 41.424 40.800 0.138 0.000 1.046 312 D HN 0.832 nan 8.370 nan 0.000 0.498 313 N N 3.454 122.149 118.700 -0.009 0.000 2.272 313 N HA -0.210 4.529 4.740 -0.001 0.000 0.185 313 N C 0.730 176.346 175.510 0.176 0.000 1.014 313 N CA 1.079 54.197 53.050 0.113 0.000 0.870 313 N CB 0.098 38.549 38.487 -0.059 0.000 0.975 313 N HN 0.575 nan 8.380 nan 0.000 0.433 314 E N 0.106 120.405 120.200 0.165 0.000 2.079 314 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 314 E C 1.657 178.377 176.600 0.200 0.000 0.961 314 E CA 1.046 57.567 56.400 0.201 0.000 0.823 314 E CB -0.010 29.840 29.700 0.250 0.000 0.789 314 E HN 0.337 nan 8.360 nan 0.000 0.459 315 T N 0.651 115.301 114.554 0.160 0.000 2.732 315 T HA -0.066 4.283 4.350 -0.001 0.000 0.261 315 T C 1.963 176.797 174.700 0.222 0.000 1.040 315 T CA 1.135 63.316 62.100 0.134 0.000 1.145 315 T CB -0.632 68.249 68.868 0.021 0.000 0.866 315 T HN 0.302 nan 8.240 nan 0.000 0.427 316 G N 0.306 109.220 108.800 0.190 0.000 2.491 316 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 316 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 316 G C 1.395 176.431 174.900 0.226 0.000 1.180 316 G CA 0.951 46.163 45.100 0.187 0.000 0.774 316 G HN 0.478 nan 8.290 nan 0.000 0.562 317 Y N 2.054 122.442 120.300 0.146 0.000 2.114 317 Y HA -0.193 4.357 4.550 -0.001 0.000 0.282 317 Y C 3.220 179.175 175.900 0.093 0.000 1.165 317 Y CA 1.989 60.157 58.100 0.114 0.000 1.148 317 Y CB -0.320 38.213 38.460 0.122 0.000 0.972 317 Y HN 0.238 nan 8.280 nan 0.000 0.504 318 S N -0.869 114.932 115.700 0.168 0.000 2.419 318 S HA -0.205 4.264 4.470 -0.001 0.000 0.233 318 S C 1.735 176.285 174.600 -0.083 0.000 1.016 318 S CA 1.265 59.484 58.200 0.032 0.000 0.974 318 S CB -0.486 62.750 63.200 0.059 0.000 0.786 318 S HN 0.616 nan 8.310 nan 0.000 0.492 319 H N 0.709 119.749 119.070 -0.050 0.000 2.403 319 H HA 0.136 4.692 4.556 -0.000 0.000 0.298 319 H C 2.185 177.454 175.328 -0.098 0.000 1.059 319 H CA 0.806 56.819 56.048 -0.058 0.000 1.363 319 H CB 0.121 29.866 29.762 -0.028 0.000 1.410 319 H HN 0.159 nan 8.280 nan 0.000 0.528 320 R N 0.730 121.207 120.500 -0.039 0.000 2.096 320 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 320 R C 2.436 178.606 176.300 -0.217 0.000 1.127 320 R CA 0.461 56.477 56.100 -0.139 0.000 0.968 320 R CB -0.937 29.248 30.300 -0.191 0.000 0.861 320 R HN 0.171 nan 8.270 nan 0.000 0.440 321 V N 0.598 120.337 119.914 -0.291 0.000 2.295 321 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 321 V C 2.533 178.528 176.094 -0.165 0.000 1.049 321 V CA 1.608 63.759 62.300 -0.247 0.000 1.024 321 V CB -0.485 31.212 31.823 -0.210 0.000 0.648 321 V HN 0.020 nan 8.190 nan 0.000 0.447 322 V N 0.122 119.941 119.914 -0.158 0.000 2.427 322 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 322 V C 2.246 178.280 176.094 -0.100 0.000 1.051 322 V CA 2.027 64.244 62.300 -0.139 0.000 1.048 322 V CB -0.712 31.002 31.823 -0.182 0.000 0.666 322 V HN 0.540 nan 8.190 nan 0.000 0.456 323 D N -0.006 120.343 120.400 -0.085 0.000 2.117 323 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 323 D C 1.950 178.221 176.300 -0.047 0.000 0.987 323 D CA 1.042 55.012 54.000 -0.050 0.000 0.829 323 D CB -0.352 40.420 40.800 -0.046 0.000 0.961 323 D HN 0.322 nan 8.370 nan 0.000 0.460 324 L N 1.026 122.191 121.223 -0.097 0.000 2.012 324 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 324 L C 2.087 178.917 176.870 -0.068 0.000 1.073 324 L CA 1.879 56.654 54.840 -0.108 0.000 0.748 324 L CB -1.054 40.913 42.059 -0.155 0.000 0.891 324 L HN -0.007 nan 8.230 nan 0.000 0.431 325 A N -0.459 122.311 122.820 -0.083 0.000 1.883 325 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 325 A C 2.459 180.012 177.584 -0.051 0.000 1.186 325 A CA 2.125 54.114 52.037 -0.080 0.000 0.624 325 A CB -1.267 17.678 19.000 -0.092 0.000 0.822 325 A HN 0.593 nan 8.150 nan 0.000 0.444 326 A N -1.757 121.043 122.820 -0.033 0.000 1.933 326 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 326 A C 2.143 179.737 177.584 0.017 0.000 1.175 326 A CA 1.688 53.716 52.037 -0.015 0.000 0.628 326 A CB -0.788 18.205 19.000 -0.011 0.000 0.814 326 A HN 0.738 nan 8.150 nan 0.000 0.444 327 Y N 0.288 120.529 120.300 -0.097 0.000 2.145 327 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 327 Y C 2.052 177.886 175.900 -0.110 0.000 1.145 327 Y CA 1.743 59.786 58.100 -0.095 0.000 1.148 327 Y CB -0.226 38.163 38.460 -0.119 0.000 0.981 327 Y HN 0.262 nan 8.280 nan 0.000 0.507 328 I N -0.081 120.452 120.570 -0.062 0.000 2.163 328 I HA -0.386 3.784 4.170 -0.001 0.000 0.243 328 I C 2.649 178.722 176.117 -0.074 0.000 1.085 328 I CA 1.378 62.577 61.300 -0.169 0.000 1.347 328 I CB -0.765 37.125 38.000 -0.184 0.000 1.044 328 I HN 0.376 nan 8.210 nan 0.000 0.408 329 A N 0.611 123.394 122.820 -0.062 0.000 1.908 329 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 329 A C 2.467 180.017 177.584 -0.057 0.000 1.181 329 A CA 2.455 54.467 52.037 -0.043 0.000 0.627 329 A CB -0.892 18.082 19.000 -0.043 0.000 0.818 329 A HN 0.569 nan 8.150 nan 0.000 0.445 330 S N -0.729 114.912 115.700 -0.098 0.000 2.402 330 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 330 S C 1.570 176.092 174.600 -0.130 0.000 1.021 330 S CA 1.202 59.334 58.200 -0.113 0.000 0.974 330 S CB -0.192 62.926 63.200 -0.136 0.000 0.800 330 S HN 0.406 nan 8.310 nan 0.000 0.484 331 K N 1.784 122.084 120.400 -0.166 0.000 2.555 331 K HA 0.244 4.563 4.320 -0.001 0.000 0.193 331 K C 0.981 177.566 176.600 -0.024 0.000 1.032 331 K CA 0.642 56.864 56.287 -0.108 0.000 1.004 331 K CB -0.750 31.720 32.500 -0.050 0.000 0.804 331 K HN 0.676 nan 8.250 nan 0.000 0.496 332 G N 1.616 110.408 108.800 -0.013 0.000 3.380 332 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.685 332 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.685 332 G C -0.766 174.158 174.900 0.040 0.000 1.136 332 G CA -0.833 44.270 45.100 0.004 0.000 1.011 332 G HN 0.042 nan 8.290 nan 0.000 0.471 333 L N 0.000 121.242 121.223 0.032 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.870 54.840 0.050 0.000 0.813 333 L CB 0.000 42.073 42.059 0.024 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502