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 3a29_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.314 176.300 0.023 0.000 2.045 9 D CA 0.000 54.011 54.000 0.018 0.000 0.868 9 D CB 0.000 40.814 40.800 0.023 0.000 0.688 10 V N 2.872 122.801 119.914 0.024 0.000 2.872 10 V HA 0.400 4.520 4.120 0.000 0.000 0.307 10 V C -0.251 175.874 176.094 0.053 0.000 1.072 10 V CA 0.392 62.710 62.300 0.030 0.000 1.148 10 V CB 1.136 32.976 31.823 0.029 0.000 0.954 10 V HN 0.596 nan 8.190 nan 0.000 0.490 11 N N 2.194 120.933 118.700 0.066 0.000 2.235 11 N HA 0.581 5.321 4.740 0.000 0.000 0.293 11 N C -0.778 174.833 175.510 0.170 0.000 1.083 11 N CA -0.011 53.112 53.050 0.121 0.000 0.801 11 N CB 2.457 41.026 38.487 0.138 0.000 1.559 11 N HN 0.925 nan 8.380 nan 0.000 0.472 12 T N -0.407 114.282 114.554 0.225 0.000 2.942 12 T HA 0.343 4.693 4.350 0.000 0.000 0.289 12 T C 1.201 176.114 174.700 0.355 0.000 1.044 12 T CA -0.685 61.577 62.100 0.271 0.000 1.023 12 T CB 1.211 70.182 68.868 0.171 0.000 1.123 12 T HN 0.249 nan 8.240 nan 0.000 0.512 13 L N 1.464 122.841 121.223 0.257 0.000 2.042 13 L HA 0.012 4.353 4.340 0.000 0.000 0.210 13 L C 2.559 179.424 176.870 -0.009 0.000 1.076 13 L CA 2.285 57.012 54.840 -0.189 0.000 0.749 13 L CB -1.473 40.274 42.059 -0.519 0.000 0.893 13 L HN 0.973 nan 8.230 nan 0.000 0.432 14 T N -0.322 114.259 114.554 0.044 0.000 2.684 14 T HA -0.256 4.094 4.350 0.000 0.000 0.267 14 T C 1.982 176.723 174.700 0.068 0.000 1.036 14 T CA 1.828 63.950 62.100 0.036 0.000 1.148 14 T CB -0.316 68.576 68.868 0.039 0.000 0.863 14 T HN 0.389 nan 8.240 nan 0.000 0.436 15 R N -0.120 120.448 120.500 0.112 0.000 2.081 15 R HA -0.081 4.259 4.340 0.000 0.000 0.235 15 R C 2.278 178.658 176.300 0.133 0.000 1.131 15 R CA 1.397 57.561 56.100 0.107 0.000 0.960 15 R CB -0.525 29.846 30.300 0.119 0.000 0.856 15 R HN 0.420 nan 8.270 nan 0.000 0.436 16 F N 0.790 120.786 119.950 0.076 0.000 2.069 16 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 16 F C 1.977 177.796 175.800 0.032 0.000 1.113 16 F CA 1.667 59.725 58.000 0.097 0.000 1.214 16 F CB -0.415 38.731 39.000 0.244 0.000 0.978 16 F HN -0.174 nan 8.300 nan 0.000 0.474 17 V N 0.463 120.466 119.914 0.149 0.000 2.295 17 V HA -0.340 3.780 4.120 0.000 0.000 0.246 17 V C 2.377 178.418 176.094 -0.089 0.000 1.049 17 V CA 2.175 64.474 62.300 -0.002 0.000 1.024 17 V CB -0.611 31.212 31.823 -0.001 0.000 0.648 17 V HN 0.508 nan 8.190 nan 0.000 0.447 18 M N 0.252 119.821 119.600 -0.052 0.000 2.159 18 M HA -0.148 4.332 4.480 0.000 0.000 0.263 18 M C 1.881 178.133 176.300 -0.081 0.000 1.063 18 M CA 1.962 57.230 55.300 -0.054 0.000 1.110 18 M CB -0.551 32.033 32.600 -0.026 0.000 1.374 18 M HN 0.331 nan 8.290 nan 0.000 0.411 19 E N 0.054 120.186 120.200 -0.114 0.000 2.047 19 E HA -0.162 4.188 4.350 0.000 0.000 0.191 19 E C 1.851 178.343 176.600 -0.179 0.000 0.987 19 E CA 1.550 57.870 56.400 -0.134 0.000 0.799 19 E CB -0.207 29.408 29.700 -0.142 0.000 0.752 19 E HN 0.474 nan 8.360 nan 0.000 0.449 20 E N -0.314 119.712 120.200 -0.290 0.000 2.110 20 E HA -0.095 4.255 4.350 0.000 0.000 0.193 20 E C 2.038 178.558 176.600 -0.133 0.000 0.988 20 E CA 1.148 57.395 56.400 -0.255 0.000 0.804 20 E CB -0.741 28.749 29.700 -0.350 0.000 0.745 20 E HN 0.421 nan 8.360 nan 0.000 0.458 21 G N 1.130 109.863 108.800 -0.112 0.000 2.418 21 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 21 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 21 G C 1.691 176.565 174.900 -0.045 0.000 1.158 21 G CA 0.713 45.776 45.100 -0.061 0.000 0.771 21 G HN 0.205 nan 8.290 nan 0.000 0.545 22 R N 0.593 121.061 120.500 -0.054 0.000 2.105 22 R HA -0.055 4.285 4.340 0.000 0.000 0.239 22 R C 2.439 178.718 176.300 -0.035 0.000 1.135 22 R CA 1.531 57.608 56.100 -0.039 0.000 0.967 22 R CB -0.195 30.080 30.300 -0.041 0.000 0.861 22 R HN 0.290 nan 8.270 nan 0.000 0.442 23 K N -0.340 120.032 120.400 -0.048 0.000 2.103 23 K HA -0.028 4.292 4.320 0.000 0.000 0.204 23 K C 2.006 178.593 176.600 -0.022 0.000 1.052 23 K CA 1.078 57.342 56.287 -0.037 0.000 0.945 23 K CB -0.051 32.418 32.500 -0.052 0.000 0.722 23 K HN 0.174 nan 8.250 nan 0.000 0.443 24 A N 1.386 124.194 122.820 -0.020 0.000 2.070 24 A HA -0.145 4.175 4.320 0.000 0.000 0.220 24 A C 0.439 178.027 177.584 0.006 0.000 1.159 24 A CA 0.828 52.864 52.037 -0.001 0.000 0.656 24 A CB -0.420 18.585 19.000 0.009 0.000 0.800 24 A HN 0.382 nan 8.150 nan 0.000 0.453 25 R N -1.647 118.853 120.500 0.000 0.000 3.336 25 R HA -0.174 4.166 4.340 0.000 0.000 0.260 25 R C 0.638 176.945 176.300 0.012 0.000 1.032 25 R CA 0.157 56.259 56.100 0.003 0.000 0.693 25 R CB -2.397 27.904 30.300 0.002 0.000 1.134 25 R HN 0.677 nan 8.270 nan 0.000 0.433 26 G N -0.531 108.280 108.800 0.018 0.000 3.008 26 G HA2 0.322 4.282 3.960 0.000 0.000 0.181 26 G HA3 0.322 4.282 3.960 0.000 0.000 0.181 26 G C 1.018 175.934 174.900 0.027 0.000 1.309 26 G CA 0.127 45.244 45.100 0.029 0.000 1.009 26 G HN 0.182 nan 8.290 nan 0.000 0.584 27 T N -3.499 111.079 114.554 0.040 0.000 3.067 27 T HA 0.326 4.676 4.350 0.000 0.000 0.261 27 T C 1.790 176.512 174.700 0.035 0.000 1.110 27 T CA 1.273 63.394 62.100 0.035 0.000 1.113 27 T CB 0.069 68.961 68.868 0.041 0.000 0.917 27 T HN 2.175 nan 8.240 nan 0.000 0.499 28 G N 0.864 109.690 108.800 0.045 0.000 2.157 28 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 28 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 28 G C 0.582 175.509 174.900 0.045 0.000 0.982 28 G CA 0.403 45.520 45.100 0.028 0.000 0.650 28 G HN 0.524 nan 8.290 nan 0.000 0.527 29 E N -0.728 119.533 120.200 0.101 0.000 2.031 29 E HA -0.083 4.267 4.350 0.000 0.000 0.193 29 E C 2.519 179.181 176.600 0.104 0.000 0.994 29 E CA 1.395 57.886 56.400 0.152 0.000 0.800 29 E CB -0.114 29.745 29.700 0.265 0.000 0.752 29 E HN 0.444 nan 8.360 nan 0.000 0.447 30 L N 1.052 122.319 121.223 0.074 0.000 2.127 30 L HA -0.182 4.158 4.340 0.000 0.000 0.211 30 L C 2.168 178.938 176.870 -0.167 0.000 1.089 30 L CA 1.859 56.546 54.840 -0.256 0.000 0.757 30 L CB -0.772 41.089 42.059 -0.330 0.000 0.899 30 L HN 0.074 nan 8.230 nan 0.000 0.434 31 T N -0.813 113.694 114.554 -0.079 0.000 2.708 31 T HA -0.183 4.167 4.350 0.000 0.000 0.266 31 T C 1.819 176.474 174.700 -0.075 0.000 1.037 31 T CA 1.534 63.590 62.100 -0.074 0.000 1.146 31 T CB -0.129 68.712 68.868 -0.045 0.000 0.865 31 T HN 0.412 nan 8.240 nan 0.000 0.435 32 Q N 0.447 120.219 119.800 -0.046 0.000 2.124 32 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 32 Q C 2.417 178.382 176.000 -0.058 0.000 0.977 32 Q CA 0.918 56.699 55.803 -0.035 0.000 0.850 32 Q CB -0.641 28.099 28.738 0.004 0.000 0.901 32 Q HN 0.481 nan 8.270 nan 0.000 0.429 33 L N 0.273 121.447 121.223 -0.081 0.000 1.994 33 L HA -0.187 4.153 4.340 0.000 0.000 0.208 33 L C 2.287 179.041 176.870 -0.194 0.000 1.071 33 L CA 1.058 55.822 54.840 -0.126 0.000 0.745 33 L CB -0.278 41.672 42.059 -0.183 0.000 0.892 33 L HN 0.176 nan 8.230 nan 0.000 0.431 34 L N -0.241 120.852 121.223 -0.215 0.000 2.046 34 L HA -0.267 4.073 4.340 0.000 0.000 0.208 34 L C 2.212 178.948 176.870 -0.224 0.000 1.077 34 L CA 1.967 56.654 54.840 -0.254 0.000 0.747 34 L CB -0.815 41.117 42.059 -0.212 0.000 0.896 34 L HN 0.422 nan 8.230 nan 0.000 0.432 35 N N -0.713 117.895 118.700 -0.152 0.000 2.069 35 N HA -0.176 4.564 4.740 0.000 0.000 0.191 35 N C 1.929 177.371 175.510 -0.113 0.000 1.031 35 N CA 1.489 54.471 53.050 -0.114 0.000 0.852 35 N CB -0.018 38.425 38.487 -0.072 0.000 1.018 35 N HN 0.197 nan 8.380 nan 0.000 0.423 36 S N 0.948 116.580 115.700 -0.114 0.000 2.368 36 S HA -0.111 4.359 4.470 0.000 0.000 0.225 36 S C 1.870 176.377 174.600 -0.156 0.000 1.030 36 S CA 0.701 58.838 58.200 -0.105 0.000 0.999 36 S CB -0.304 62.846 63.200 -0.085 0.000 0.844 36 S HN 0.228 nan 8.310 nan 0.000 0.459 37 L N 1.444 122.524 121.223 -0.239 0.000 2.046 37 L HA -0.058 4.282 4.340 0.000 0.000 0.208 37 L C 2.517 179.224 176.870 -0.272 0.000 1.077 37 L CA 1.508 56.148 54.840 -0.334 0.000 0.747 37 L CB -0.995 40.743 42.059 -0.536 0.000 0.896 37 L HN 0.498 nan 8.230 nan 0.000 0.432 38 C N -0.988 118.163 119.300 -0.249 0.000 2.413 38 C HA -0.201 4.260 4.460 0.000 0.000 0.276 38 C C 2.723 177.727 174.990 0.025 0.000 1.236 38 C CA 1.754 60.675 59.018 -0.163 0.000 1.735 38 C CB -1.106 26.537 27.740 -0.161 0.000 2.031 38 C HN 0.661 nan 8.230 nan 0.000 0.474 39 T N 0.814 115.361 114.554 -0.011 0.000 2.746 39 T HA -0.057 4.293 4.350 0.000 0.000 0.267 39 T C 2.130 176.835 174.700 0.009 0.000 1.039 39 T CA 1.734 63.843 62.100 0.016 0.000 1.142 39 T CB -0.562 68.298 68.868 -0.012 0.000 0.866 39 T HN 0.730 nan 8.240 nan 0.000 0.444 40 A N 0.940 123.738 122.820 -0.037 0.000 1.902 40 A HA -0.066 4.254 4.320 0.000 0.000 0.217 40 A C 2.566 180.161 177.584 0.018 0.000 1.181 40 A CA 1.376 53.389 52.037 -0.040 0.000 0.623 40 A CB -1.050 17.885 19.000 -0.108 0.000 0.818 40 A HN 0.356 nan 8.150 nan 0.000 0.443 41 V N 0.139 120.085 119.914 0.054 0.000 2.407 41 V HA -0.277 3.843 4.120 0.000 0.000 0.248 41 V C 2.444 178.698 176.094 0.265 0.000 1.055 41 V CA 2.360 64.781 62.300 0.202 0.000 1.049 41 V CB -0.623 31.312 31.823 0.188 0.000 0.662 41 V HN 0.554 nan 8.190 nan 0.000 0.455 42 K N 0.018 120.543 120.400 0.209 0.000 2.097 42 K HA -0.067 4.253 4.320 0.000 0.000 0.205 42 K C 2.307 178.929 176.600 0.038 0.000 1.050 42 K CA 1.314 57.669 56.287 0.113 0.000 0.938 42 K CB -0.343 32.185 32.500 0.047 0.000 0.718 42 K HN 0.478 nan 8.250 nan 0.000 0.442 43 A N 1.578 124.412 122.820 0.023 0.000 1.902 43 A HA -0.137 4.183 4.320 0.000 0.000 0.217 43 A C 2.105 179.661 177.584 -0.046 0.000 1.181 43 A CA 1.219 53.248 52.037 -0.013 0.000 0.623 43 A CB -0.541 18.451 19.000 -0.014 0.000 0.818 43 A HN 0.153 nan 8.150 nan 0.000 0.443 44 I N -0.898 119.641 120.570 -0.052 0.000 2.179 44 I HA -0.221 3.949 4.170 0.000 0.000 0.242 44 I C 2.837 178.748 176.117 -0.343 0.000 1.088 44 I CA 1.465 62.664 61.300 -0.168 0.000 1.357 44 I CB -0.342 37.576 38.000 -0.136 0.000 1.051 44 I HN 0.395 nan 8.210 nan 0.000 0.409 45 S N 0.005 115.538 115.700 -0.278 0.000 2.359 45 S HA -0.268 4.202 4.470 0.000 0.000 0.223 45 S C 2.304 176.819 174.600 -0.143 0.000 1.039 45 S CA 2.204 60.261 58.200 -0.239 0.000 1.042 45 S CB -0.349 62.920 63.200 0.115 0.000 0.915 45 S HN 0.459 nan 8.310 nan 0.000 0.439 46 S N 0.520 116.170 115.700 -0.083 0.000 2.359 46 S HA -0.090 4.380 4.470 0.000 0.000 0.224 46 S C 2.046 176.606 174.600 -0.067 0.000 1.035 46 S CA 1.580 59.745 58.200 -0.058 0.000 1.018 46 S CB -0.726 62.450 63.200 -0.040 0.000 0.876 46 S HN 0.674 nan 8.310 nan 0.000 0.448 47 A N 0.534 123.302 122.820 -0.087 0.000 1.898 47 A HA 0.026 4.346 4.320 0.000 0.000 0.216 47 A C 2.314 179.845 177.584 -0.089 0.000 1.181 47 A CA 1.611 53.604 52.037 -0.073 0.000 0.620 47 A CB -0.902 18.055 19.000 -0.072 0.000 0.819 47 A HN 0.450 nan 8.150 nan 0.000 0.442 48 V N 0.636 120.454 119.914 -0.161 0.000 2.407 48 V HA -0.195 3.925 4.120 0.000 0.000 0.248 48 V C 2.231 178.279 176.094 -0.077 0.000 1.055 48 V CA 1.778 63.986 62.300 -0.153 0.000 1.049 48 V CB -0.797 30.845 31.823 -0.301 0.000 0.662 48 V HN 0.460 nan 8.190 nan 0.000 0.455 49 R N 0.198 120.658 120.500 -0.065 0.000 2.328 49 R HA 0.050 4.390 4.340 0.000 0.000 0.200 49 R C 0.533 176.820 176.300 -0.023 0.000 0.983 49 R CA -0.053 56.029 56.100 -0.029 0.000 1.062 49 R CB -0.555 29.733 30.300 -0.020 0.000 0.956 49 R HN 0.420 nan 8.270 nan 0.000 0.479 50 K N -0.981 119.405 120.400 -0.023 0.000 3.167 50 K HA -0.144 4.176 4.320 0.000 0.000 0.272 50 K C -0.297 176.304 176.600 0.002 0.000 1.137 50 K CA 0.888 57.171 56.287 -0.007 0.000 0.800 50 K CB -2.481 30.014 32.500 -0.008 0.000 1.253 50 K HN 0.394 nan 8.250 nan 0.000 0.497 51 A N 0.117 122.937 122.820 -0.000 0.000 2.488 51 A HA 0.474 4.794 4.320 0.000 0.000 0.249 51 A C 1.604 179.214 177.584 0.043 0.000 1.083 51 A CA 1.176 53.221 52.037 0.012 0.000 0.768 51 A CB 0.087 19.089 19.000 0.003 0.000 1.017 51 A HN 1.255 nan 8.150 nan 0.000 0.496 52 G N 1.768 110.610 108.800 0.070 0.000 2.162 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 52 G C 0.876 175.863 174.900 0.146 0.000 0.976 52 G CA 0.486 45.678 45.100 0.153 0.000 0.655 52 G HN 1.241 nan 8.290 nan 0.000 0.533 53 I N 0.445 121.066 120.570 0.085 0.000 2.567 53 I HA 0.026 4.196 4.170 0.000 0.000 0.257 53 I C 2.749 178.952 176.117 0.142 0.000 1.184 53 I CA 1.909 63.280 61.300 0.118 0.000 1.451 53 I CB -0.214 37.822 38.000 0.061 0.000 1.089 53 I HN 0.380 nan 8.210 nan 0.000 0.441 54 A N 0.244 123.079 122.820 0.025 0.000 1.940 54 A HA -0.273 4.047 4.320 0.000 0.000 0.219 54 A C 2.096 179.659 177.584 -0.036 0.000 1.176 54 A CA 1.720 53.731 52.037 -0.045 0.000 0.631 54 A CB -0.973 17.927 19.000 -0.166 0.000 0.814 54 A HN 0.578 nan 8.150 nan 0.000 0.446 55 H N -1.098 118.018 119.070 0.077 0.000 2.423 55 H HA -0.029 4.527 4.556 0.000 0.000 0.297 55 H C 2.008 177.373 175.328 0.061 0.000 1.075 55 H CA 1.201 57.283 56.048 0.056 0.000 1.342 55 H CB -0.207 29.574 29.762 0.032 0.000 1.395 55 H HN 0.282 nan 8.280 nan 0.000 0.530 56 L N 0.329 121.674 121.223 0.203 0.000 2.141 56 L HA -0.186 4.154 4.340 0.000 0.000 0.209 56 L C 0.884 177.740 176.870 -0.024 0.000 1.094 56 L CA 1.591 56.491 54.840 0.100 0.000 0.763 56 L CB -0.716 41.441 42.059 0.164 0.000 0.908 56 L HN 0.231 nan 8.230 nan 0.000 0.437 57 Y N -0.357 119.948 120.300 0.009 0.000 2.583 57 Y HA 0.329 4.879 4.550 0.000 0.000 0.294 57 Y C 1.535 177.431 175.900 -0.007 0.000 1.170 57 Y CA 0.239 58.337 58.100 -0.003 0.000 1.265 57 Y CB -0.197 38.256 38.460 -0.013 0.000 1.119 57 Y HN 0.312 nan 8.280 nan 0.000 0.522 58 G N 0.644 109.493 108.800 0.082 0.000 2.160 58 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 58 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 58 G C 1.193 176.114 174.900 0.036 0.000 1.022 58 G CA 0.515 45.646 45.100 0.052 0.000 0.741 58 G HN 0.582 nan 8.290 nan 0.000 0.508 59 I N -0.344 120.229 120.570 0.005 0.000 2.264 59 I HA 0.039 4.209 4.170 0.000 0.000 0.248 59 I C 2.288 178.397 176.117 -0.014 0.000 1.111 59 I CA 2.200 63.472 61.300 -0.046 0.000 1.382 59 I CB 0.017 37.911 38.000 -0.176 0.000 1.060 59 I HN 0.452 nan 8.210 nan 0.000 0.418 60 A N 0.513 123.356 122.820 0.037 0.000 2.460 60 A HA 0.541 4.861 4.320 0.000 0.000 0.258 60 A C 0.790 178.408 177.584 0.056 0.000 1.300 60 A CA 0.375 52.456 52.037 0.073 0.000 0.913 60 A CB -0.654 18.443 19.000 0.162 0.000 1.031 60 A HN 0.671 nan 8.150 nan 0.000 0.512 72 K N 0.916 121.317 120.400 0.002 0.000 2.469 72 K HA 0.003 4.323 4.320 0.000 0.000 0.274 72 K C 0.942 177.544 176.600 0.004 0.000 0.983 72 K CA -0.275 56.015 56.287 0.005 0.000 0.974 72 K CB 0.399 32.901 32.500 0.005 0.000 0.913 72 K HN 0.533 nan 8.250 nan 0.000 0.493 73 L N 3.470 124.695 121.223 0.004 0.000 2.079 73 L HA -0.232 4.108 4.340 0.000 0.000 0.210 73 L C 1.705 178.576 176.870 0.002 0.000 1.081 73 L CA 2.025 56.862 54.840 -0.004 0.000 0.752 73 L CB -0.521 41.533 42.059 -0.008 0.000 0.896 73 L HN 0.849 nan 8.230 nan 0.000 0.433 74 D N -1.832 118.574 120.400 0.011 0.000 2.149 74 D HA -0.141 4.499 4.640 0.000 0.000 0.201 74 D C 2.061 178.374 176.300 0.022 0.000 0.972 74 D CA 1.339 55.351 54.000 0.020 0.000 0.835 74 D CB -0.891 39.919 40.800 0.018 0.000 0.966 74 D HN 0.235 nan 8.370 nan 0.000 0.476 75 V N 0.598 120.520 119.914 0.013 0.000 2.358 75 V HA -0.183 3.937 4.120 0.000 0.000 0.246 75 V C 2.564 178.670 176.094 0.020 0.000 1.047 75 V CA 1.377 63.686 62.300 0.015 0.000 1.035 75 V CB -0.631 31.196 31.823 0.007 0.000 0.658 75 V HN 0.171 nan 8.190 nan 0.000 0.452 76 L N 0.143 121.373 121.223 0.012 0.000 2.017 76 L HA -0.130 4.210 4.340 0.000 0.000 0.208 76 L C 2.496 179.374 176.870 0.012 0.000 1.073 76 L CA 2.236 57.080 54.840 0.007 0.000 0.745 76 L CB -0.778 41.279 42.059 -0.005 0.000 0.894 76 L HN 0.262 nan 8.230 nan 0.000 0.432 77 S N -0.090 115.620 115.700 0.017 0.000 2.370 77 S HA -0.217 4.253 4.470 0.000 0.000 0.226 77 S C 1.829 176.472 174.600 0.071 0.000 1.033 77 S CA 1.564 59.783 58.200 0.032 0.000 1.011 77 S CB -0.653 62.574 63.200 0.045 0.000 0.852 77 S HN 0.643 nan 8.310 nan 0.000 0.457 78 N N 1.469 120.227 118.700 0.096 0.000 2.120 78 N HA -0.118 4.622 4.740 0.000 0.000 0.188 78 N C 1.206 176.787 175.510 0.119 0.000 1.024 78 N CA 1.488 54.635 53.050 0.162 0.000 0.852 78 N CB -0.256 38.300 38.487 0.115 0.000 1.003 78 N HN 0.218 nan 8.380 nan 0.000 0.424 79 D N 0.137 120.575 120.400 0.062 0.000 2.117 79 D HA -0.124 4.517 4.640 0.000 0.000 0.197 79 D C 2.041 178.351 176.300 0.017 0.000 0.987 79 D CA 0.701 54.724 54.000 0.039 0.000 0.829 79 D CB -0.275 40.538 40.800 0.022 0.000 0.961 79 D HN 0.327 nan 8.370 nan 0.000 0.460 80 L N 0.519 121.745 121.223 0.004 0.000 1.989 80 L HA -0.186 4.154 4.340 0.000 0.000 0.211 80 L C 2.676 179.509 176.870 -0.062 0.000 1.071 80 L CA 0.876 55.702 54.840 -0.023 0.000 0.749 80 L CB -0.581 41.464 42.059 -0.023 0.000 0.890 80 L HN -0.061 nan 8.230 nan 0.000 0.431 81 V N -0.647 119.209 119.914 -0.098 0.000 2.255 81 V HA -0.340 3.780 4.120 0.000 0.000 0.247 81 V C 2.621 178.580 176.094 -0.225 0.000 1.051 81 V CA 1.748 63.886 62.300 -0.271 0.000 1.018 81 V CB -0.477 31.005 31.823 -0.567 0.000 0.641 81 V HN 0.371 nan 8.190 nan 0.000 0.445 82 M N 0.087 119.651 119.600 -0.061 0.000 2.082 82 M HA -0.223 4.257 4.480 0.000 0.000 0.258 82 M C 2.220 178.516 176.300 -0.007 0.000 1.069 82 M CA 1.921 57.241 55.300 0.034 0.000 1.102 82 M CB -1.686 30.984 32.600 0.117 0.000 1.336 82 M HN 0.540 nan 8.290 nan 0.000 0.404 83 N N -0.114 118.578 118.700 -0.012 0.000 2.142 83 N HA -0.128 4.612 4.740 0.000 0.000 0.186 83 N C 1.599 177.096 175.510 -0.022 0.000 1.023 83 N CA 1.161 54.205 53.050 -0.011 0.000 0.852 83 N CB 0.151 38.635 38.487 -0.005 0.000 0.998 83 N HN 0.190 nan 8.380 nan 0.000 0.424 84 M N 1.037 120.609 119.600 -0.048 0.000 2.132 84 M HA -0.047 4.433 4.480 0.000 0.000 0.263 84 M C 2.271 178.539 176.300 -0.054 0.000 1.065 84 M CA 0.786 56.055 55.300 -0.051 0.000 1.122 84 M CB -1.099 31.451 32.600 -0.082 0.000 1.365 84 M HN 0.180 nan 8.290 nan 0.000 0.411 85 L N -0.397 120.772 121.223 -0.090 0.000 2.005 85 L HA -0.238 4.102 4.340 0.000 0.000 0.207 85 L C 2.501 179.358 176.870 -0.021 0.000 1.072 85 L CA 1.271 56.066 54.840 -0.075 0.000 0.744 85 L CB -0.662 41.331 42.059 -0.111 0.000 0.895 85 L HN 0.289 nan 8.230 nan 0.000 0.433 86 K N 0.272 120.657 120.400 -0.024 0.000 2.020 86 K HA -0.178 4.142 4.320 0.000 0.000 0.212 86 K C 2.080 178.646 176.600 -0.056 0.000 1.050 86 K CA 1.957 58.216 56.287 -0.046 0.000 0.929 86 K CB -0.323 32.150 32.500 -0.046 0.000 0.714 86 K HN 0.361 nan 8.250 nan 0.000 0.443 87 S N 0.567 116.280 115.700 0.020 0.000 2.603 87 S HA -0.070 4.400 4.470 0.000 0.000 0.229 87 S C 1.793 176.594 174.600 0.334 0.000 0.972 87 S CA 1.019 59.312 58.200 0.156 0.000 0.935 87 S CB -0.205 63.072 63.200 0.128 0.000 0.769 87 S HN 0.304 nan 8.310 nan 0.000 0.536 88 S N 0.562 116.387 115.700 0.209 0.000 2.496 88 S HA 0.118 4.588 4.470 0.000 0.000 0.224 88 S C 0.689 175.518 174.600 0.382 0.000 0.996 88 S CA 0.030 58.354 58.200 0.207 0.000 0.927 88 S CB -1.036 62.210 63.200 0.076 0.000 0.774 88 S HN 0.455 nan 8.310 nan 0.000 0.524 89 F N -0.162 119.794 119.950 0.009 0.000 2.953 89 F HA -0.256 4.271 4.527 0.000 0.000 0.292 89 F C 1.301 177.126 175.800 0.041 0.000 0.747 89 F CA 0.215 58.227 58.000 0.020 0.000 1.222 89 F CB -1.709 37.300 39.000 0.013 0.000 1.457 89 F HN 0.430 nan 8.300 nan 0.000 0.383 90 A N -1.112 121.823 122.820 0.192 0.000 2.431 90 A HA 0.486 4.806 4.320 0.000 0.000 0.239 90 A C 1.031 178.745 177.584 0.216 0.000 1.230 90 A CA 0.837 53.000 52.037 0.209 0.000 0.928 90 A CB 0.121 19.242 19.000 0.202 0.000 1.006 90 A HN 0.419 nan 8.150 nan 0.000 0.520 91 T N -4.319 110.310 114.554 0.124 0.000 2.930 91 T HA 0.466 4.816 4.350 0.000 0.000 0.290 91 T C 0.604 175.338 174.700 0.056 0.000 1.052 91 T CA -0.025 62.146 62.100 0.118 0.000 1.017 91 T CB 1.471 70.399 68.868 0.101 0.000 1.137 91 T HN 0.684 nan 8.240 nan 0.000 0.511 92 C N -0.023 119.314 119.300 0.061 0.000 3.484 92 C HA 0.639 5.099 4.460 0.000 0.000 0.543 92 C C -0.111 174.902 174.990 0.039 0.000 1.395 92 C CA -0.304 58.731 59.018 0.028 0.000 2.412 92 C CB -0.513 27.234 27.740 0.012 0.000 3.532 92 C HN 0.679 nan 8.230 nan 0.000 0.584 93 V N 2.415 122.370 119.914 0.069 0.000 2.577 93 V HA 0.578 4.698 4.120 0.000 0.000 0.303 93 V C -0.913 175.254 176.094 0.121 0.000 1.042 93 V CA -0.184 62.162 62.300 0.076 0.000 0.872 93 V CB 1.721 33.580 31.823 0.059 0.000 0.998 93 V HN 0.398 nan 8.190 nan 0.000 0.423 94 L N 4.966 126.265 121.223 0.127 0.000 2.349 94 L HA 0.686 5.026 4.340 0.000 0.000 0.278 94 L C -0.847 176.094 176.870 0.119 0.000 0.996 94 L CA -0.744 54.216 54.840 0.199 0.000 0.825 94 L CB 2.173 44.386 42.059 0.257 0.000 1.243 94 L HN 0.372 nan 8.230 nan 0.000 0.412 95 V N 2.043 122.003 119.914 0.078 0.000 2.417 95 V HA 0.516 4.636 4.120 0.000 0.000 0.291 95 V C -0.090 175.744 176.094 -0.432 0.000 1.024 95 V CA -0.294 61.964 62.300 -0.070 0.000 0.861 95 V CB 1.810 33.648 31.823 0.025 0.000 0.985 95 V HN 0.791 nan 8.190 nan 0.000 0.436 96 S N 2.634 117.997 115.700 -0.561 0.000 2.526 96 S HA 0.346 4.816 4.470 0.000 0.000 0.293 96 S C 0.764 174.927 174.600 -0.728 0.000 1.092 96 S CA -0.507 57.087 58.200 -1.010 0.000 0.980 96 S CB 1.948 64.607 63.200 -0.901 0.000 1.048 96 S HN 0.837 nan 8.310 nan 0.000 0.483 97 E N 2.029 121.578 120.200 -1.086 0.000 2.267 97 E HA -0.142 4.209 4.350 0.000 0.000 0.197 97 E C 0.712 177.087 176.600 -0.374 0.000 0.998 97 E CA 1.210 57.081 56.400 -0.881 0.000 0.830 97 E CB 0.111 29.384 29.700 -0.712 0.000 0.751 97 E HN 0.699 nan 8.360 nan 0.000 0.491 98 E N 0.682 120.696 120.200 -0.311 0.000 2.435 98 E HA -0.011 4.339 4.350 0.000 0.000 0.195 98 E C -0.329 176.188 176.600 -0.137 0.000 1.029 98 E CA 0.387 56.682 56.400 -0.174 0.000 0.865 98 E CB 0.232 29.869 29.700 -0.105 0.000 0.833 98 E HN 0.243 nan 8.360 nan 0.000 0.510 99 D N 0.386 120.705 120.400 -0.134 0.000 2.502 99 D HA 0.088 4.728 4.640 0.000 0.000 0.249 99 D C 0.730 177.008 176.300 -0.038 0.000 1.092 99 D CA -0.317 53.641 54.000 -0.071 0.000 0.839 99 D CB 2.190 42.973 40.800 -0.028 0.000 1.264 99 D HN -0.175 nan 8.370 nan 0.000 0.511 100 K N 1.155 121.465 120.400 -0.149 0.000 2.074 100 K HA -0.136 4.184 4.320 0.000 0.000 0.209 100 K C 0.272 176.710 176.600 -0.271 0.000 1.048 100 K CA 1.241 57.356 56.287 -0.285 0.000 0.926 100 K CB 0.227 32.425 32.500 -0.503 0.000 0.713 100 K HN 0.475 nan 8.250 nan 0.000 0.444 101 H N -1.123 118.012 119.070 0.108 0.000 2.616 101 H HA 0.379 4.935 4.556 0.000 0.000 0.353 101 H C -0.640 174.717 175.328 0.049 0.000 1.170 101 H CA -0.581 55.511 56.048 0.075 0.000 1.212 101 H CB 1.561 31.348 29.762 0.041 0.000 1.653 101 H HN 0.217 nan 8.280 nan 0.000 0.537 102 A N 1.939 124.845 122.820 0.143 0.000 2.445 102 A HA 0.269 4.589 4.320 0.000 0.000 0.242 102 A C 0.086 177.720 177.584 0.084 0.000 1.075 102 A CA -0.252 51.828 52.037 0.073 0.000 0.777 102 A CB -0.320 18.705 19.000 0.042 0.000 1.013 102 A HN 0.465 nan 8.150 nan 0.000 0.493 103 I N 2.587 123.199 120.570 0.070 0.000 2.342 103 I HA 0.192 4.363 4.170 0.000 0.000 0.291 103 I C -0.148 176.001 176.117 0.053 0.000 1.010 103 I CA 0.053 61.392 61.300 0.066 0.000 1.308 103 I CB 1.157 39.202 38.000 0.075 0.000 1.400 103 I HN 0.359 nan 8.210 nan 0.000 0.488 104 I N 7.539 128.130 120.570 0.034 0.000 2.312 104 I HA 0.221 4.392 4.170 0.000 0.000 0.290 104 I C 0.059 176.180 176.117 0.006 0.000 1.008 104 I CA -0.657 60.655 61.300 0.019 0.000 1.226 104 I CB 1.125 39.129 38.000 0.007 0.000 1.371 104 I HN 0.100 nan 8.210 nan 0.000 0.468 105 V N 6.769 126.683 119.914 0.000 0.000 2.673 105 V HA -0.043 4.078 4.120 0.000 0.000 0.303 105 V C 0.977 177.043 176.094 -0.046 0.000 1.046 105 V CA -0.548 61.736 62.300 -0.028 0.000 1.126 105 V CB 0.081 31.880 31.823 -0.040 0.000 0.934 105 V HN 0.861 nan 8.190 nan 0.000 0.487 106 E N 6.005 126.168 120.200 -0.062 0.000 2.437 106 E HA 0.010 4.360 4.350 0.000 0.000 0.263 106 E C -1.986 174.567 176.600 -0.080 0.000 1.030 106 E CA -1.128 55.235 56.400 -0.063 0.000 0.934 106 E CB 0.138 29.799 29.700 -0.065 0.000 0.943 106 E HN 0.383 nan 8.360 nan 0.000 0.444 107 P HA -0.256 nan 4.420 nan 0.000 0.217 107 P C 0.527 177.788 177.300 -0.065 0.000 1.158 107 P CA 1.714 64.784 63.100 -0.049 0.000 0.887 107 P CB 0.097 31.780 31.700 -0.029 0.000 0.792 108 E N -1.005 119.149 120.200 -0.076 0.000 2.478 108 E HA -0.100 4.250 4.350 0.000 0.000 0.198 108 E C 1.073 177.534 176.600 -0.232 0.000 1.046 108 E CA 0.662 57.016 56.400 -0.076 0.000 0.870 108 E CB -0.186 29.495 29.700 -0.033 0.000 0.818 108 E HN 0.379 nan 8.360 nan 0.000 0.527 109 K N 0.230 120.414 120.400 -0.361 0.000 2.447 109 K HA 0.183 4.504 4.320 0.000 0.000 0.205 109 K C -0.025 176.344 176.600 -0.385 0.000 1.059 109 K CA -0.229 55.611 56.287 -0.746 0.000 1.065 109 K CB 0.867 32.937 32.500 -0.718 0.000 0.885 109 K HN -0.127 nan 8.250 nan 0.000 0.545 110 R N 0.977 121.372 120.500 -0.175 0.000 2.489 110 R HA 0.162 4.502 4.340 0.000 0.000 0.287 110 R C 0.437 176.732 176.300 -0.008 0.000 1.053 110 R CA 0.047 56.104 56.100 -0.071 0.000 1.036 110 R CB 0.883 31.157 30.300 -0.043 0.000 0.966 110 R HN 0.131 nan 8.270 nan 0.000 0.432 111 G N 0.645 109.457 108.800 0.020 0.000 3.013 111 G HA2 0.220 4.181 3.960 0.000 0.000 0.278 111 G HA3 0.220 4.181 3.960 0.000 0.000 0.278 111 G C -0.145 174.756 174.900 0.001 0.000 1.353 111 G CA -0.725 44.409 45.100 0.057 0.000 1.043 111 G HN 0.638 nan 8.290 nan 0.000 0.523 112 K N -1.132 119.218 120.400 -0.082 0.000 2.404 112 K HA 0.213 4.533 4.320 0.000 0.000 0.194 112 K C -0.758 175.631 176.600 -0.352 0.000 1.023 112 K CA 0.010 56.154 56.287 -0.238 0.000 1.094 112 K CB 0.069 32.364 32.500 -0.343 0.000 0.841 112 K HN 0.334 nan 8.250 nan 0.000 0.523 113 Y N 0.802 121.129 120.300 0.045 0.000 2.419 113 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 113 Y C 0.020 175.968 175.900 0.080 0.000 1.162 113 Y CA -1.230 56.907 58.100 0.062 0.000 1.174 113 Y CB 1.817 40.304 38.460 0.047 0.000 1.228 113 Y HN -0.296 nan 8.280 nan 0.000 0.473 114 V N 3.506 123.606 119.914 0.309 0.000 2.459 114 V HA 0.558 4.678 4.120 0.000 0.000 0.295 114 V C -0.775 175.504 176.094 0.308 0.000 1.029 114 V CA -0.884 61.570 62.300 0.256 0.000 0.874 114 V CB 1.516 33.474 31.823 0.225 0.000 0.985 114 V HN 0.501 nan 8.190 nan 0.000 0.438 115 V N 3.335 123.416 119.914 0.279 0.000 2.531 115 V HA 0.449 4.570 4.120 0.000 0.000 0.301 115 V C -0.378 175.962 176.094 0.409 0.000 1.034 115 V CA -0.458 62.032 62.300 0.316 0.000 0.865 115 V CB 1.819 33.785 31.823 0.238 0.000 0.995 115 V HN 0.982 nan 8.190 nan 0.000 0.424 116 C N 6.163 125.711 119.300 0.414 0.000 2.351 116 C HA 0.930 5.390 4.460 0.000 0.000 0.326 116 C C -0.323 174.946 174.990 0.464 0.000 1.272 116 C CA -0.816 58.420 59.018 0.364 0.000 1.650 116 C CB -0.139 27.810 27.740 0.350 0.000 2.257 116 C HN 0.867 nan 8.230 nan 0.000 0.505 117 F N 0.204 120.279 119.950 0.209 0.000 2.713 117 F HA 0.679 5.207 4.527 0.000 0.000 0.311 117 F C -1.288 174.516 175.800 0.007 0.000 1.141 117 F CA -1.093 57.016 58.000 0.180 0.000 0.939 117 F CB 1.052 40.150 39.000 0.162 0.000 1.325 117 F HN 0.330 nan 8.300 nan 0.000 0.453 118 D N 2.320 122.848 120.400 0.212 0.000 2.453 118 D HA 0.465 5.105 4.640 0.000 0.000 0.238 118 D C -2.136 174.322 176.300 0.263 0.000 1.088 118 D CA -2.571 51.455 54.000 0.043 0.000 0.854 118 D CB 2.111 42.991 40.800 0.134 0.000 1.076 118 D HN 0.197 nan 8.370 nan 0.000 0.533 119 P HA -0.088 nan 4.420 nan 0.000 0.215 119 P C 0.095 177.532 177.300 0.227 0.000 1.157 119 P CA 0.671 63.965 63.100 0.323 0.000 0.874 119 P CB 0.344 32.198 31.700 0.258 0.000 0.790 120 L N -0.730 120.591 121.223 0.163 0.000 2.492 120 L HA 0.348 4.688 4.340 0.000 0.000 0.259 120 L C -1.124 175.820 176.870 0.124 0.000 1.229 120 L CA -0.983 53.951 54.840 0.157 0.000 0.903 120 L CB 0.488 42.606 42.059 0.099 0.000 1.114 120 L HN -0.287 nan 8.230 nan 0.000 0.494 121 D N 2.707 123.190 120.400 0.138 0.000 2.425 121 D HA 0.468 5.108 4.640 0.000 0.000 0.247 121 D C 1.319 177.669 176.300 0.083 0.000 1.147 121 D CA 1.633 55.691 54.000 0.098 0.000 0.879 121 D CB 0.937 41.785 40.800 0.081 0.000 1.179 121 D HN 0.835 nan 8.370 nan 0.000 0.456 122 G N 2.498 111.340 108.800 0.069 0.000 2.159 122 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 122 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 122 G C 1.096 176.032 174.900 0.061 0.000 0.977 122 G CA 0.799 45.936 45.100 0.062 0.000 0.652 122 G HN 0.835 nan 8.290 nan 0.000 0.531 123 S N -0.094 115.642 115.700 0.061 0.000 2.507 123 S HA 0.033 4.503 4.470 0.000 0.000 0.235 123 S C 2.263 176.888 174.600 0.042 0.000 0.988 123 S CA 1.684 59.914 58.200 0.050 0.000 0.944 123 S CB -0.206 63.021 63.200 0.044 0.000 0.762 123 S HN 0.785 nan 8.310 nan 0.000 0.526 124 S N 2.343 118.071 115.700 0.047 0.000 2.399 124 S HA 0.002 4.472 4.470 0.000 0.000 0.231 124 S C 1.372 176.000 174.600 0.046 0.000 1.022 124 S CA 1.272 59.499 58.200 0.045 0.000 0.983 124 S CB -0.482 62.751 63.200 0.055 0.000 0.803 124 S HN 0.659 nan 8.310 nan 0.000 0.480 125 N N 0.235 118.965 118.700 0.050 0.000 2.389 125 N HA 0.283 5.023 4.740 0.000 0.000 0.260 125 N C 0.623 176.157 175.510 0.041 0.000 1.191 125 N CA -0.098 52.980 53.050 0.047 0.000 0.885 125 N CB -0.053 38.467 38.487 0.054 0.000 1.162 125 N HN 0.161 nan 8.380 nan 0.000 0.512 126 I N 0.039 120.632 120.570 0.039 0.000 2.830 126 I HA -0.061 4.110 4.170 0.000 0.000 0.263 126 I C 0.598 176.734 176.117 0.031 0.000 1.230 126 I CA 1.193 62.514 61.300 0.036 0.000 1.480 126 I CB -0.025 37.995 38.000 0.033 0.000 1.095 126 I HN 0.089 nan 8.210 nan 0.000 0.455 127 D N -0.393 120.025 120.400 0.031 0.000 2.310 127 D HA -0.150 4.490 4.640 0.000 0.000 0.212 127 D C 2.095 178.410 176.300 0.026 0.000 0.965 127 D CA 1.418 55.435 54.000 0.029 0.000 0.879 127 D CB -0.345 40.473 40.800 0.030 0.000 0.921 127 D HN 0.611 nan 8.370 nan 0.000 0.510 128 C N -0.791 118.525 119.300 0.027 0.000 2.754 128 C HA 0.438 4.898 4.460 0.000 0.000 0.276 128 C C 1.156 176.160 174.990 0.023 0.000 1.264 128 C CA -0.700 58.333 59.018 0.024 0.000 1.700 128 C CB -1.378 26.378 27.740 0.027 0.000 1.885 128 C HN 0.366 nan 8.230 nan 0.000 0.607 129 L N -0.653 120.584 121.223 0.024 0.000 4.040 129 L HA -0.157 4.183 4.340 0.000 0.000 0.410 129 L C 0.663 177.550 176.870 0.029 0.000 1.187 129 L CA 0.354 55.209 54.840 0.024 0.000 0.956 129 L CB -2.178 39.891 42.059 0.017 0.000 2.022 129 L HN 0.528 nan 8.230 nan 0.000 0.897 130 V N 0.474 120.406 119.914 0.030 0.000 3.096 130 V HA 0.211 4.331 4.120 0.000 0.000 0.306 130 V C 1.331 177.449 176.094 0.039 0.000 1.088 130 V CA 0.492 62.809 62.300 0.028 0.000 1.129 130 V CB 1.796 33.633 31.823 0.023 0.000 1.014 130 V HN 0.340 nan 8.190 nan 0.000 0.486 131 S N 3.765 119.486 115.700 0.035 0.000 2.563 131 S HA 0.387 4.857 4.470 0.000 0.000 0.284 131 S C -0.279 174.360 174.600 0.065 0.000 1.331 131 S CA 0.104 58.335 58.200 0.052 0.000 1.047 131 S CB 0.869 64.084 63.200 0.025 0.000 0.859 131 S HN 1.128 nan 8.310 nan 0.000 0.514 132 V N -0.483 119.509 119.914 0.130 0.000 3.160 132 V HA 1.100 5.220 4.120 0.000 0.000 0.310 132 V C 0.150 176.391 176.094 0.246 0.000 1.181 132 V CA -0.526 61.874 62.300 0.166 0.000 1.047 132 V CB 1.695 33.626 31.823 0.180 0.000 1.068 132 V HN 0.999 nan 8.190 nan 0.000 0.441 133 G N -0.376 108.560 108.800 0.226 0.000 2.606 133 G HA2 0.664 4.624 3.960 0.000 0.000 0.300 133 G HA3 0.664 4.624 3.960 0.000 0.000 0.300 133 G C -1.289 173.750 174.900 0.230 0.000 1.360 133 G CA -0.304 44.865 45.100 0.115 0.000 0.783 133 G HN 0.916 nan 8.290 nan 0.000 0.484 134 T N 0.740 115.400 114.554 0.177 0.000 2.841 134 T HA 0.619 4.969 4.350 0.000 0.000 0.285 134 T C -0.329 174.544 174.700 0.288 0.000 0.991 134 T CA -0.126 62.140 62.100 0.277 0.000 0.966 134 T CB 1.094 70.153 68.868 0.318 0.000 0.962 134 T HN 0.432 nan 8.240 nan 0.000 0.438 135 I N 4.092 124.840 120.570 0.296 0.000 2.530 135 I HA 0.739 4.909 4.170 0.000 0.000 0.297 135 I C -0.850 175.483 176.117 0.360 0.000 1.011 135 I CA -1.198 60.243 61.300 0.234 0.000 1.107 135 I CB 1.601 39.687 38.000 0.145 0.000 1.285 135 I HN 0.659 nan 8.210 nan 0.000 0.436 136 F N 2.206 122.251 119.950 0.159 0.000 2.641 136 F HA 0.895 5.422 4.527 -0.000 0.000 0.308 136 F C -0.573 175.254 175.800 0.045 0.000 1.105 136 F CA -0.869 57.219 58.000 0.145 0.000 0.964 136 F CB 1.551 40.592 39.000 0.068 0.000 1.294 136 F HN 0.436 nan 8.300 nan 0.000 0.442 137 G N 2.641 111.552 108.800 0.185 0.000 2.687 137 G HA2 0.678 4.638 3.960 0.000 0.000 0.301 137 G HA3 0.678 4.638 3.960 0.000 0.000 0.301 137 G C -1.855 173.001 174.900 -0.073 0.000 1.416 137 G CA -0.931 44.118 45.100 -0.085 0.000 1.005 137 G HN 0.797 nan 8.290 nan 0.000 0.509 138 I N 1.585 122.002 120.570 -0.256 0.000 2.406 138 I HA 0.445 4.615 4.170 0.000 0.000 0.290 138 I C -0.938 175.000 176.117 -0.297 0.000 0.999 138 I CA -0.813 60.396 61.300 -0.151 0.000 1.124 138 I CB 1.712 39.651 38.000 -0.101 0.000 1.289 138 I HN 0.404 nan 8.210 nan 0.000 0.441 139 Y N 3.798 124.181 120.300 0.139 0.000 2.598 139 Y HA 0.624 5.175 4.550 0.000 0.000 0.340 139 Y C 0.006 176.052 175.900 0.242 0.000 1.038 139 Y CA -0.972 57.212 58.100 0.140 0.000 1.100 139 Y CB 1.682 40.188 38.460 0.078 0.000 1.281 139 Y HN 0.433 nan 8.280 nan 0.000 0.488 140 R N 1.688 122.379 120.500 0.319 0.000 2.346 140 R HA 0.288 4.628 4.340 0.000 0.000 0.311 140 R C -0.703 175.617 176.300 0.033 0.000 0.983 140 R CA -0.829 55.310 56.100 0.066 0.000 0.880 140 R CB 0.801 31.104 30.300 0.005 0.000 1.100 140 R HN 0.626 nan 8.270 nan 0.000 0.453 141 K N 3.586 123.959 120.400 -0.046 0.000 2.453 141 K HA -0.080 4.240 4.320 0.000 0.000 0.280 141 K C 0.334 176.914 176.600 -0.034 0.000 1.045 141 K CA 0.464 56.735 56.287 -0.027 0.000 1.059 141 K CB 0.630 33.103 32.500 -0.045 0.000 0.901 141 K HN 0.561 nan 8.250 nan 0.000 0.475 142 K N 2.300 122.690 120.400 -0.018 0.000 2.379 142 K HA -0.012 4.308 4.320 0.000 0.000 0.194 142 K C 0.257 176.846 176.600 -0.019 0.000 1.031 142 K CA 0.211 56.489 56.287 -0.015 0.000 1.037 142 K CB 0.291 32.788 32.500 -0.005 0.000 0.824 142 K HN 0.729 nan 8.250 nan 0.000 0.516 143 S N -1.150 114.536 115.700 -0.023 0.000 2.713 143 S HA 0.193 4.663 4.470 0.000 0.000 0.277 143 S C 0.617 175.205 174.600 -0.021 0.000 1.168 143 S CA -0.607 57.581 58.200 -0.021 0.000 0.994 143 S CB 1.558 64.745 63.200 -0.021 0.000 1.054 143 S HN 0.044 nan 8.310 nan 0.000 0.555 144 T N 0.504 115.048 114.554 -0.018 0.000 3.043 144 T HA 0.197 4.547 4.350 0.000 0.000 0.272 144 T C 0.019 174.710 174.700 -0.015 0.000 0.990 144 T CA -0.343 61.747 62.100 -0.016 0.000 0.897 144 T CB -0.318 68.542 68.868 -0.013 0.000 1.111 144 T HN 0.768 nan 8.240 nan 0.000 0.529 145 D N 1.050 121.440 120.400 -0.015 0.000 2.511 145 D HA 0.182 4.822 4.640 0.000 0.000 0.276 145 D C -0.035 176.256 176.300 -0.014 0.000 1.220 145 D CA -0.642 53.350 54.000 -0.014 0.000 1.077 145 D CB 1.092 41.884 40.800 -0.013 0.000 1.126 145 D HN 0.035 nan 8.370 nan 0.000 0.583 146 E N 0.301 120.493 120.200 -0.013 0.000 2.344 146 E HA 0.162 4.512 4.350 0.000 0.000 0.270 146 E C -2.105 174.488 176.600 -0.012 0.000 1.021 146 E CA -1.449 54.944 56.400 -0.013 0.000 0.887 146 E CB 0.672 30.364 29.700 -0.012 0.000 0.997 146 E HN 0.134 nan 8.360 nan 0.000 0.429 147 P HA -0.082 nan 4.420 nan 0.000 0.262 147 P C -0.901 176.395 177.300 -0.006 0.000 1.182 147 P CA 0.450 63.545 63.100 -0.008 0.000 0.761 147 P CB 0.653 32.351 31.700 -0.005 0.000 0.795 148 S N 0.386 116.083 115.700 -0.005 0.000 2.688 148 S HA 0.276 4.746 4.470 0.000 0.000 0.275 148 S C 0.928 175.526 174.600 -0.003 0.000 1.175 148 S CA -0.755 57.442 58.200 -0.005 0.000 0.818 148 S CB 1.216 64.410 63.200 -0.010 0.000 1.157 148 S HN 0.365 nan 8.310 nan 0.000 0.482 149 E N 0.515 120.715 120.200 -0.000 0.000 2.209 149 E HA -0.148 4.202 4.350 0.000 0.000 0.196 149 E C 1.085 177.670 176.600 -0.026 0.000 0.993 149 E CA 1.112 57.510 56.400 -0.004 0.000 0.819 149 E CB -0.035 29.670 29.700 0.009 0.000 0.745 149 E HN 0.441 nan 8.360 nan 0.000 0.477 150 K N 0.811 121.196 120.400 -0.026 0.000 2.209 150 K HA -0.139 4.181 4.320 0.000 0.000 0.204 150 K C 1.343 177.908 176.600 -0.057 0.000 1.048 150 K CA 0.883 57.146 56.287 -0.039 0.000 0.940 150 K CB -0.165 32.316 32.500 -0.031 0.000 0.729 150 K HN 0.262 nan 8.250 nan 0.000 0.451 151 D N 0.529 120.902 120.400 -0.046 0.000 2.312 151 D HA -0.047 4.593 4.640 0.000 0.000 0.211 151 D C 1.308 177.549 176.300 -0.097 0.000 0.964 151 D CA 0.618 54.584 54.000 -0.056 0.000 0.877 151 D CB 0.279 41.065 40.800 -0.023 0.000 0.924 151 D HN 0.161 nan 8.370 nan 0.000 0.515 152 A N 0.079 122.843 122.820 -0.094 0.000 2.238 152 A HA 0.133 4.453 4.320 0.000 0.000 0.210 152 A C 1.311 178.762 177.584 -0.222 0.000 1.179 152 A CA -0.150 51.806 52.037 -0.134 0.000 0.827 152 A CB -0.033 18.942 19.000 -0.041 0.000 0.856 152 A HN 0.123 nan 8.150 nan 0.000 0.488 153 L N 1.582 122.697 121.223 -0.179 0.000 2.583 153 L HA 0.178 4.518 4.340 0.000 0.000 0.239 153 L C -0.294 176.454 176.870 -0.203 0.000 1.347 153 L CA -0.029 54.712 54.840 -0.165 0.000 1.246 153 L CB -0.391 41.607 42.059 -0.102 0.000 1.496 153 L HN 0.427 nan 8.230 nan 0.000 0.413 154 Q N 2.102 121.693 119.800 -0.349 0.000 2.345 154 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 154 Q C -2.394 173.472 176.000 -0.224 0.000 1.054 154 Q CA -2.110 53.492 55.803 -0.335 0.000 0.835 154 Q CB 2.424 30.825 28.738 -0.562 0.000 1.339 154 Q HN 0.096 nan 8.270 nan 0.000 0.447 155 P HA -0.034 nan 4.420 nan 0.000 0.271 155 P C 0.473 177.864 177.300 0.152 0.000 1.216 155 P CA 0.158 63.275 63.100 0.028 0.000 0.776 155 P CB 0.815 32.535 31.700 0.034 0.000 0.881 156 G N 2.977 111.887 108.800 0.183 0.000 2.532 156 G HA2 -0.298 3.662 3.960 0.000 0.000 0.222 156 G HA3 -0.298 3.662 3.960 0.000 0.000 0.222 156 G C 1.607 176.653 174.900 0.244 0.000 1.102 156 G CA 0.412 45.664 45.100 0.254 0.000 0.742 156 G HN 0.417 nan 8.290 nan 0.000 0.577 157 R N 0.772 121.388 120.500 0.194 0.000 2.249 157 R HA 0.007 4.347 4.340 0.000 0.000 0.230 157 R C 1.829 178.247 176.300 0.198 0.000 1.121 157 R CA 1.268 57.474 56.100 0.178 0.000 0.997 157 R CB -0.612 29.758 30.300 0.117 0.000 0.867 157 R HN 0.550 nan 8.270 nan 0.000 0.465 158 N N -0.766 118.079 118.700 0.241 0.000 2.336 158 N HA 0.080 4.820 4.740 0.000 0.000 0.189 158 N C -0.541 175.113 175.510 0.240 0.000 1.113 158 N CA -0.352 52.849 53.050 0.253 0.000 0.858 158 N CB 0.303 38.942 38.487 0.254 0.000 0.970 158 N HN 0.077 nan 8.380 nan 0.000 0.471 159 L N 1.208 122.458 121.223 0.044 0.000 2.525 159 L HA -0.042 4.298 4.340 0.000 0.000 0.278 159 L C 1.399 178.097 176.870 -0.286 0.000 1.218 159 L CA -0.192 54.374 54.840 -0.456 0.000 0.878 159 L CB 1.015 42.535 42.059 -0.898 0.000 1.127 159 L HN -0.004 nan 8.230 nan 0.000 0.492 160 V N 2.653 122.409 119.914 -0.263 0.000 2.825 160 V HA 0.222 4.342 4.120 0.000 0.000 0.246 160 V C 0.662 176.676 176.094 -0.134 0.000 1.068 160 V CA 1.201 63.455 62.300 -0.077 0.000 1.088 160 V CB 0.263 32.111 31.823 0.042 0.000 0.733 160 V HN 0.876 nan 8.190 nan 0.000 0.468 161 A N -1.087 121.546 122.820 -0.311 0.000 2.605 161 A HA 0.905 5.225 4.320 0.000 0.000 0.294 161 A C -1.040 176.338 177.584 -0.343 0.000 1.062 161 A CA 0.160 52.070 52.037 -0.213 0.000 0.682 161 A CB 1.474 20.445 19.000 -0.048 0.000 1.278 161 A HN 0.813 nan 8.150 nan 0.000 0.410 162 A N -0.420 122.245 122.820 -0.258 0.000 2.586 162 A HA 1.069 5.389 4.320 0.000 0.000 0.290 162 A C -0.027 177.234 177.584 -0.538 0.000 1.086 162 A CA 0.200 51.981 52.037 -0.427 0.000 0.665 162 A CB 0.870 19.605 19.000 -0.442 0.000 1.279 162 A HN 2.845 nan 8.150 nan 0.000 0.423 163 G N -1.338 106.791 108.800 -1.119 0.000 2.336 163 G HA2 0.682 4.642 3.960 0.000 0.000 0.286 163 G HA3 0.682 4.642 3.960 0.000 0.000 0.286 163 G C -1.368 173.019 174.900 -0.854 0.000 1.269 163 G CA 0.558 45.142 45.100 -0.859 0.000 0.873 163 G HN 2.365 nan 8.290 nan 0.000 0.494 164 Y N -2.755 117.334 120.300 -0.352 0.000 2.677 164 Y HA 0.834 5.384 4.550 0.000 0.000 0.334 164 Y C -0.460 175.414 175.900 -0.042 0.000 1.196 164 Y CA -1.203 56.828 58.100 -0.114 0.000 1.059 164 Y CB 1.136 39.510 38.460 -0.144 0.000 1.315 164 Y HN 1.564 nan 8.280 nan 0.000 0.455 165 A N 2.148 125.030 122.820 0.104 0.000 2.318 165 A HA 0.691 5.011 4.320 0.000 0.000 0.317 165 A C -2.007 175.364 177.584 -0.354 0.000 1.159 165 A CA -0.667 51.260 52.037 -0.183 0.000 0.799 165 A CB 1.202 20.049 19.000 -0.255 0.000 1.194 165 A HN 0.893 nan 8.150 nan 0.000 0.479 166 L N 2.896 123.934 121.223 -0.308 0.000 2.272 166 L HA 0.618 4.958 4.340 0.000 0.000 0.289 166 L C -1.536 175.113 176.870 -0.369 0.000 1.032 166 L CA -0.288 54.372 54.840 -0.300 0.000 0.810 166 L CB 0.507 42.438 42.059 -0.213 0.000 1.205 166 L HN 0.566 nan 8.230 nan 0.000 0.422 167 Y N 5.515 125.838 120.300 0.038 0.000 2.907 167 Y HA 0.615 5.166 4.550 0.000 0.000 0.332 167 Y C 0.914 176.823 175.900 0.014 0.000 1.211 167 Y CA -0.178 57.941 58.100 0.032 0.000 1.387 167 Y CB 0.409 38.892 38.460 0.038 0.000 1.396 167 Y HN 0.738 nan 8.280 nan 0.000 0.519 168 G N 0.194 109.047 108.800 0.087 0.000 3.194 168 G HA2 0.155 4.115 3.960 0.000 0.000 0.160 168 G HA3 0.155 4.115 3.960 0.000 0.000 0.160 168 G C 1.078 176.012 174.900 0.057 0.000 1.267 168 G CA 0.002 45.137 45.100 0.059 0.000 0.962 168 G HN 0.366 nan 8.290 nan 0.000 0.612 169 S N -0.520 115.206 115.700 0.042 0.000 2.400 169 S HA 0.272 4.742 4.470 0.000 0.000 0.232 169 S C 0.997 175.619 174.600 0.036 0.000 1.025 169 S CA 1.351 59.574 58.200 0.038 0.000 0.993 169 S CB -0.357 62.865 63.200 0.036 0.000 0.808 169 S HN 1.411 nan 8.310 nan 0.000 0.478 170 A N -0.032 122.809 122.820 0.035 0.000 2.569 170 A HA 0.700 5.020 4.320 0.000 0.000 0.290 170 A C -0.585 177.025 177.584 0.043 0.000 1.136 170 A CA -0.718 51.340 52.037 0.034 0.000 0.710 170 A CB 1.139 20.152 19.000 0.022 0.000 1.303 170 A HN 0.128 nan 8.150 nan 0.000 0.413 171 T N 1.763 116.352 114.554 0.058 0.000 2.749 171 T HA 0.564 4.914 4.350 0.000 0.000 0.287 171 T C -0.324 174.431 174.700 0.092 0.000 0.970 171 T CA 0.124 62.277 62.100 0.088 0.000 0.980 171 T CB 0.287 69.264 68.868 0.182 0.000 0.924 171 T HN 0.623 nan 8.240 nan 0.000 0.456 172 M N 4.710 124.328 119.600 0.030 0.000 2.457 172 M HA 0.666 5.146 4.480 0.000 0.000 0.300 172 M C -1.976 174.309 176.300 -0.025 0.000 1.141 172 M CA -1.060 54.273 55.300 0.055 0.000 0.901 172 M CB 1.923 34.481 32.600 -0.071 0.000 1.687 172 M HN 0.560 nan 8.290 nan 0.000 0.449 173 L N 5.348 126.568 121.223 -0.005 0.000 2.305 173 L HA 0.663 5.003 4.340 0.000 0.000 0.284 173 L C -1.661 175.079 176.870 -0.216 0.000 1.013 173 L CA -0.686 54.011 54.840 -0.238 0.000 0.819 173 L CB 1.691 43.393 42.059 -0.596 0.000 1.227 173 L HN 0.592 nan 8.230 nan 0.000 0.417 174 V N 6.093 125.717 119.914 -0.483 0.000 2.370 174 V HA 0.365 4.485 4.120 0.000 0.000 0.279 174 V C -0.279 175.614 176.094 -0.335 0.000 1.029 174 V CA -0.473 61.551 62.300 -0.460 0.000 0.870 174 V CB 1.439 32.730 31.823 -0.887 0.000 0.984 174 V HN 0.566 nan 8.190 nan 0.000 0.451 175 L N 5.578 126.739 121.223 -0.104 0.000 2.333 175 L HA 0.923 5.264 4.340 0.000 0.000 0.280 175 L C -0.007 176.882 176.870 0.032 0.000 1.004 175 L CA -0.229 54.597 54.840 -0.023 0.000 0.820 175 L CB 1.455 43.507 42.059 -0.012 0.000 1.247 175 L HN 0.690 nan 8.230 nan 0.000 0.416 176 A N 6.388 129.250 122.820 0.070 0.000 2.355 176 A HA 0.931 5.251 4.320 0.000 0.000 0.317 176 A C -0.742 177.029 177.584 0.311 0.000 1.094 176 A CA -0.562 51.572 52.037 0.161 0.000 0.764 176 A CB 1.135 20.239 19.000 0.174 0.000 1.230 176 A HN 0.808 nan 8.150 nan 0.000 0.448 177 M N 0.191 119.955 119.600 0.272 0.000 3.079 177 M HA 0.281 4.762 4.480 0.000 0.000 0.277 177 M C -0.215 176.200 176.300 0.190 0.000 1.317 177 M CA -0.795 54.679 55.300 0.290 0.000 0.793 177 M CB 1.328 34.047 32.600 0.197 0.000 1.690 177 M HN 0.675 nan 8.290 nan 0.000 0.451 178 D N 0.747 121.251 120.400 0.173 0.000 2.158 178 D HA -0.124 4.516 4.640 0.000 0.000 0.197 178 D C 1.708 178.039 176.300 0.052 0.000 0.995 178 D CA 1.540 55.596 54.000 0.092 0.000 0.846 178 D CB -0.171 40.684 40.800 0.092 0.000 0.941 178 D HN 0.730 nan 8.370 nan 0.000 0.456 179 C N -1.049 118.296 119.300 0.075 0.000 2.539 179 C HA 0.589 5.050 4.460 0.000 0.000 0.271 179 C C 1.281 176.313 174.990 0.070 0.000 1.412 179 C CA 0.020 59.079 59.018 0.068 0.000 1.729 179 C CB -1.065 26.724 27.740 0.080 0.000 1.739 179 C HN 0.361 nan 8.230 nan 0.000 0.570 180 G N -0.353 108.479 108.800 0.054 0.000 2.343 180 G HA2 0.252 4.212 3.960 0.000 0.000 0.562 180 G HA3 0.252 4.212 3.960 0.000 0.000 0.562 180 G C -1.185 173.739 174.900 0.040 0.000 1.269 180 G CA -0.246 44.870 45.100 0.026 0.000 1.011 180 G HN 0.736 nan 8.290 nan 0.000 0.498 181 V N 0.705 120.622 119.914 0.004 0.000 2.513 181 V HA 0.708 4.828 4.120 0.000 0.000 0.299 181 V C 0.040 176.104 176.094 -0.049 0.000 1.035 181 V CA -0.786 61.507 62.300 -0.011 0.000 0.889 181 V CB 1.638 33.440 31.823 -0.034 0.000 0.988 181 V HN 0.762 nan 8.190 nan 0.000 0.440 182 N N 1.812 120.467 118.700 -0.075 0.000 2.225 182 N HA 0.635 5.375 4.740 0.000 0.000 0.298 182 N C -1.377 174.005 175.510 -0.213 0.000 1.076 182 N CA -0.448 52.465 53.050 -0.227 0.000 0.792 182 N CB 1.898 40.132 38.487 -0.423 0.000 1.498 182 N HN 0.642 nan 8.380 nan 0.000 0.474 183 C N 1.845 120.920 119.300 -0.374 0.000 2.351 183 C HA 0.591 5.051 4.460 0.000 0.000 0.326 183 C C -0.950 173.773 174.990 -0.445 0.000 1.272 183 C CA -0.773 58.104 59.018 -0.236 0.000 1.650 183 C CB -1.053 26.615 27.740 -0.120 0.000 2.257 183 C HN 0.578 nan 8.230 nan 0.000 0.505 184 F N 2.716 122.597 119.950 -0.116 0.000 2.507 184 F HA 0.604 5.132 4.527 0.001 0.000 0.325 184 F C 0.149 176.031 175.800 0.137 0.000 1.116 184 F CA -0.948 57.051 58.000 -0.002 0.000 0.930 184 F CB 1.319 40.308 39.000 -0.017 0.000 1.146 184 F HN 0.364 nan 8.300 nan 0.000 0.447 185 M N 4.012 123.764 119.600 0.252 0.000 2.209 185 M HA 0.468 4.949 4.480 0.000 0.000 0.355 185 M C -1.302 175.071 176.300 0.121 0.000 1.171 185 M CA -0.915 54.484 55.300 0.165 0.000 1.069 185 M CB 1.062 33.697 32.600 0.058 0.000 1.622 185 M HN 0.517 nan 8.290 nan 0.000 0.459 186 L N 5.328 126.540 121.223 -0.019 0.000 2.315 186 L HA 0.313 4.653 4.340 0.000 0.000 0.283 186 L C -0.674 176.075 176.870 -0.202 0.000 1.089 186 L CA 0.475 55.080 54.840 -0.391 0.000 0.833 186 L CB 0.164 41.888 42.059 -0.558 0.000 1.170 186 L HN 0.610 nan 8.230 nan 0.000 0.442 187 D N 7.286 127.576 120.400 -0.183 0.000 2.411 187 D HA 0.240 4.880 4.640 0.000 0.000 0.225 187 D C -1.843 174.388 176.300 -0.115 0.000 1.156 187 D CA -1.931 52.008 54.000 -0.103 0.000 0.874 187 D CB 1.733 42.495 40.800 -0.064 0.000 1.034 187 D HN 0.392 nan 8.370 nan 0.000 0.502 188 P HA -0.119 nan 4.420 nan 0.000 0.219 188 P C 0.970 178.235 177.300 -0.059 0.000 1.146 188 P CA 0.960 64.014 63.100 -0.077 0.000 0.808 188 P CB 0.316 31.985 31.700 -0.052 0.000 0.779 189 A N -0.120 122.671 122.820 -0.048 0.000 1.930 189 A HA -0.119 4.201 4.320 0.000 0.000 0.217 189 A C 1.864 179.426 177.584 -0.036 0.000 1.175 189 A CA 1.655 53.671 52.037 -0.035 0.000 0.627 189 A CB -1.176 17.808 19.000 -0.027 0.000 0.815 189 A HN 0.385 nan 8.150 nan 0.000 0.443 190 I N -5.710 114.832 120.570 -0.046 0.000 4.102 190 I HA 0.496 4.666 4.170 0.000 0.000 0.325 190 I C 0.913 176.996 176.117 -0.058 0.000 1.471 190 I CA 0.173 61.448 61.300 -0.041 0.000 1.133 190 I CB -0.086 37.897 38.000 -0.028 0.000 1.184 190 I HN 0.268 nan 8.210 nan 0.000 0.451 191 G N 2.319 111.066 108.800 -0.089 0.000 2.371 191 G HA2 -0.313 3.647 3.960 0.000 0.000 0.299 191 G HA3 -0.313 3.647 3.960 0.000 0.000 0.299 191 G C -0.313 174.504 174.900 -0.139 0.000 1.014 191 G CA 0.902 45.927 45.100 -0.126 0.000 1.097 191 G HN 0.700 nan 8.290 nan 0.000 0.512 192 E N -1.048 119.054 120.200 -0.163 0.000 2.272 192 E HA 0.685 5.035 4.350 0.000 0.000 0.269 192 E C -0.590 175.923 176.600 -0.146 0.000 0.877 192 E CA -1.038 55.305 56.400 -0.096 0.000 0.755 192 E CB 0.717 30.409 29.700 -0.013 0.000 1.192 192 E HN 0.068 nan 8.360 nan 0.000 0.422 193 F N 4.348 124.321 119.950 0.039 0.000 2.421 193 F HA 0.315 4.842 4.527 -0.000 0.000 0.358 193 F C -0.039 175.867 175.800 0.177 0.000 1.115 193 F CA -0.479 57.574 58.000 0.087 0.000 1.160 193 F CB 0.526 39.538 39.000 0.021 0.000 1.123 193 F HN 0.305 nan 8.300 nan 0.000 0.508 194 I N 5.350 126.098 120.570 0.297 0.000 2.336 194 I HA 0.152 4.322 4.170 0.000 0.000 0.292 194 I C -0.203 175.977 176.117 0.106 0.000 0.991 194 I CA -1.042 60.372 61.300 0.190 0.000 1.227 194 I CB 1.215 39.260 38.000 0.075 0.000 1.366 194 I HN 0.294 nan 8.210 nan 0.000 0.466 195 L N 8.421 129.625 121.223 -0.033 0.000 2.477 195 L HA 0.093 4.433 4.340 0.000 0.000 0.272 195 L C 0.805 177.504 176.870 -0.285 0.000 1.157 195 L CA 0.608 55.154 54.840 -0.491 0.000 0.889 195 L CB 0.693 42.463 42.059 -0.481 0.000 1.158 195 L HN 0.529 nan 8.230 nan 0.000 0.473 196 V N -0.257 119.474 119.914 -0.305 0.000 3.502 196 V HA 0.514 4.634 4.120 0.000 0.000 0.288 196 V C -0.046 175.945 176.094 -0.171 0.000 1.461 196 V CA -0.071 62.127 62.300 -0.170 0.000 1.029 196 V CB 0.382 32.148 31.823 -0.095 0.000 0.843 196 V HN 0.727 nan 8.190 nan 0.000 0.438 197 D N 1.434 121.683 120.400 -0.252 0.000 2.470 197 D HA 0.358 4.998 4.640 0.000 0.000 0.233 197 D C -1.003 175.153 176.300 -0.240 0.000 1.372 197 D CA -0.188 53.694 54.000 -0.196 0.000 0.994 197 D CB 2.312 43.020 40.800 -0.153 0.000 1.377 197 D HN 0.287 nan 8.370 nan 0.000 0.586 198 K N 0.981 121.278 120.400 -0.173 0.000 2.143 198 K HA 0.133 4.454 4.320 0.000 0.000 0.272 198 K C -0.167 176.383 176.600 -0.083 0.000 1.001 198 K CA -0.494 55.709 56.287 -0.140 0.000 0.915 198 K CB 0.958 33.411 32.500 -0.079 0.000 1.047 198 K HN 0.250 nan 8.250 nan 0.000 0.458 199 D N 1.614 121.980 120.400 -0.055 0.000 2.810 199 D HA -0.160 4.481 4.640 0.000 0.000 0.224 199 D C -0.816 175.460 176.300 -0.040 0.000 1.222 199 D CA 0.343 54.328 54.000 -0.025 0.000 0.698 199 D CB -0.595 40.204 40.800 -0.002 0.000 0.961 199 D HN 0.117 nan 8.370 nan 0.000 0.403 200 V N 2.425 122.305 119.914 -0.058 0.000 2.740 200 V HA 0.119 4.239 4.120 0.000 0.000 0.303 200 V C 0.942 177.010 176.094 -0.043 0.000 1.054 200 V CA 0.385 62.650 62.300 -0.058 0.000 1.106 200 V CB 1.292 33.073 31.823 -0.071 0.000 0.957 200 V HN 0.151 nan 8.190 nan 0.000 0.486 201 K N 4.409 124.786 120.400 -0.038 0.000 2.443 201 K HA 0.525 4.845 4.320 0.000 0.000 0.252 201 K C -0.566 176.018 176.600 -0.026 0.000 0.933 201 K CA -0.660 55.610 56.287 -0.029 0.000 0.792 201 K CB 2.803 35.291 32.500 -0.020 0.000 1.185 201 K HN 0.631 nan 8.250 nan 0.000 0.425 202 I N 1.462 122.020 120.570 -0.021 0.000 2.720 202 I HA 0.076 4.246 4.170 0.000 0.000 0.287 202 I C 0.524 176.643 176.117 0.002 0.000 1.090 202 I CA -0.269 61.023 61.300 -0.013 0.000 1.384 202 I CB 0.681 38.678 38.000 -0.006 0.000 1.420 202 I HN 0.433 nan 8.210 nan 0.000 0.575 203 K N 5.274 125.681 120.400 0.011 0.000 2.469 203 K HA -0.065 4.255 4.320 0.000 0.000 0.274 203 K C 0.974 177.592 176.600 0.029 0.000 0.983 203 K CA 0.206 56.505 56.287 0.020 0.000 0.974 203 K CB 0.688 33.204 32.500 0.027 0.000 0.913 203 K HN 0.567 nan 8.250 nan 0.000 0.493 204 K N 2.326 122.743 120.400 0.029 0.000 2.097 204 K HA -0.135 4.185 4.320 0.000 0.000 0.206 204 K C 0.047 176.682 176.600 0.058 0.000 1.049 204 K CA 1.496 57.806 56.287 0.038 0.000 0.933 204 K CB 0.173 32.693 32.500 0.032 0.000 0.717 204 K HN 0.427 nan 8.250 nan 0.000 0.442 205 K N -0.709 119.726 120.400 0.058 0.000 2.525 205 K HA 0.302 4.622 4.320 0.000 0.000 0.254 205 K C -0.892 175.736 176.600 0.047 0.000 0.934 205 K CA -0.646 55.692 56.287 0.085 0.000 0.802 205 K CB 1.972 34.528 32.500 0.093 0.000 1.295 205 K HN 0.119 nan 8.250 nan 0.000 0.433 206 G N 1.552 110.387 108.800 0.059 0.000 2.753 206 G HA2 0.386 4.346 3.960 0.000 0.000 0.285 206 G HA3 0.386 4.346 3.960 0.000 0.000 0.285 206 G C -0.487 174.174 174.900 -0.398 0.000 1.344 206 G CA -0.527 44.539 45.100 -0.058 0.000 1.050 206 G HN 0.603 nan 8.290 nan 0.000 0.532 207 K N -0.782 119.299 120.400 -0.531 0.000 2.533 207 K HA 0.302 4.622 4.320 0.000 0.000 0.202 207 K C -0.618 175.615 176.600 -0.613 0.000 1.096 207 K CA -0.129 55.569 56.287 -0.982 0.000 1.056 207 K CB 0.921 33.138 32.500 -0.472 0.000 0.890 207 K HN 0.135 nan 8.250 nan 0.000 0.552 208 I N 1.584 122.045 120.570 -0.181 0.000 2.582 208 I HA 0.273 4.443 4.170 0.000 0.000 0.292 208 I C -0.733 175.620 176.117 0.393 0.000 1.066 208 I CA -1.179 60.193 61.300 0.119 0.000 1.053 208 I CB 1.409 39.436 38.000 0.045 0.000 1.241 208 I HN 0.041 nan 8.210 nan 0.000 0.421 209 Y N 2.905 123.387 120.300 0.304 0.000 2.485 209 Y HA 0.787 5.337 4.550 0.000 0.000 0.345 209 Y C -0.505 175.507 175.900 0.187 0.000 0.998 209 Y CA -1.227 57.019 58.100 0.243 0.000 1.059 209 Y CB 1.829 40.381 38.460 0.153 0.000 1.234 209 Y HN 0.472 nan 8.280 nan 0.000 0.461 210 S N 5.755 121.626 115.700 0.284 0.000 2.672 210 S HA 0.839 5.309 4.470 0.000 0.000 0.291 210 S C -1.444 173.240 174.600 0.140 0.000 1.145 210 S CA -0.566 57.786 58.200 0.253 0.000 1.013 210 S CB 0.248 63.704 63.200 0.427 0.000 1.017 210 S HN 1.255 nan 8.310 nan 0.000 0.487 211 L N 2.239 123.469 121.223 0.011 0.000 2.921 211 L HA 0.627 4.967 4.340 0.000 0.000 0.261 211 L C -1.466 174.874 176.870 -0.883 0.000 0.984 211 L CA -1.088 53.471 54.840 -0.468 0.000 0.951 211 L CB 1.402 43.280 42.059 -0.303 0.000 1.495 211 L HN 0.529 nan 8.230 nan 0.000 0.414 212 N N 1.525 119.498 118.700 -1.212 0.000 2.402 212 N HA 0.118 4.858 4.740 0.000 0.000 0.259 212 N C 0.336 175.756 175.510 -0.150 0.000 1.167 212 N CA 0.287 52.867 53.050 -0.784 0.000 0.949 212 N CB 0.655 38.896 38.487 -0.409 0.000 1.212 212 N HN 0.823 nan 8.380 nan 0.000 0.493 213 E N 1.586 121.752 120.200 -0.057 0.000 2.516 213 E HA -0.025 4.326 4.350 0.000 0.000 0.199 213 E C 1.344 177.886 176.600 -0.096 0.000 1.069 213 E CA 0.136 56.585 56.400 0.082 0.000 0.876 213 E CB 0.162 29.956 29.700 0.156 0.000 0.843 213 E HN 0.735 nan 8.360 nan 0.000 0.530 214 G N -0.002 108.709 108.800 -0.147 0.000 2.509 214 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 214 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 214 G C 0.868 175.552 174.900 -0.360 0.000 1.124 214 G CA 0.246 45.210 45.100 -0.226 0.000 0.776 214 G HN 0.272 nan 8.290 nan 0.000 0.547 215 Y N 0.683 120.707 120.300 -0.460 0.000 2.490 215 Y HA 0.364 4.914 4.550 0.000 0.000 0.281 215 Y C 2.656 177.881 175.900 -1.124 0.000 1.174 215 Y CA -0.252 57.470 58.100 -0.630 0.000 1.295 215 Y CB 0.120 38.240 38.460 -0.568 0.000 1.062 215 Y HN 0.233 nan 8.280 nan 0.000 0.522 216 A N 0.829 123.059 122.820 -0.984 0.000 1.909 216 A HA -0.379 3.941 4.320 0.000 0.000 0.221 216 A C 2.315 179.689 177.584 -0.351 0.000 1.223 216 A CA 2.388 53.955 52.037 -0.785 0.000 0.658 216 A CB -0.688 18.210 19.000 -0.169 0.000 0.831 216 A HN 0.451 nan 8.150 nan 0.000 0.462 217 K N -1.119 119.149 120.400 -0.219 0.000 2.127 217 K HA -0.238 4.082 4.320 0.000 0.000 0.208 217 K C 0.537 177.109 176.600 -0.048 0.000 1.047 217 K CA 1.981 58.213 56.287 -0.091 0.000 0.927 217 K CB -0.205 32.245 32.500 -0.082 0.000 0.716 217 K HN 0.473 nan 8.250 nan 0.000 0.450 218 D N -0.842 119.510 120.400 -0.080 0.000 2.349 218 D HA 0.061 4.701 4.640 0.000 0.000 0.214 218 D C -0.289 176.077 176.300 0.111 0.000 1.063 218 D CA -0.005 54.009 54.000 0.024 0.000 0.847 218 D CB 0.078 40.921 40.800 0.071 0.000 0.933 218 D HN -0.028 nan 8.370 nan 0.000 0.513 219 F N 1.565 121.549 119.950 0.057 0.000 2.595 219 F HA 0.048 4.575 4.527 0.000 0.000 0.359 219 F C 1.284 177.102 175.800 0.029 0.000 1.147 219 F CA -1.013 57.005 58.000 0.030 0.000 1.341 219 F CB 0.060 39.073 39.000 0.022 0.000 1.104 219 F HN -0.155 nan 8.300 nan 0.000 0.603 220 D N 4.785 125.335 120.400 0.250 0.000 2.372 220 D HA 0.115 4.755 4.640 0.000 0.000 0.243 220 D C -1.389 174.948 176.300 0.062 0.000 1.121 220 D CA -1.285 52.793 54.000 0.130 0.000 0.898 220 D CB 1.037 41.911 40.800 0.123 0.000 1.202 220 D HN 0.147 nan 8.370 nan 0.000 0.428 221 P HA -0.261 nan 4.420 nan 0.000 0.216 221 P C 0.870 177.958 177.300 -0.354 0.000 1.150 221 P CA 1.545 64.627 63.100 -0.031 0.000 0.843 221 P CB -0.007 31.788 31.700 0.157 0.000 0.787 222 A N -0.181 122.334 122.820 -0.508 0.000 1.933 222 A HA -0.101 4.219 4.320 0.000 0.000 0.218 222 A C 2.531 179.974 177.584 -0.235 0.000 1.175 222 A CA 1.750 53.404 52.037 -0.638 0.000 0.628 222 A CB -1.576 17.182 19.000 -0.402 0.000 0.814 222 A HN 0.088 nan 8.150 nan 0.000 0.444 223 V N -0.276 119.590 119.914 -0.080 0.000 2.358 223 V HA -0.215 3.906 4.120 0.000 0.000 0.246 223 V C 2.758 178.719 176.094 -0.221 0.000 1.047 223 V CA 2.440 64.678 62.300 -0.103 0.000 1.035 223 V CB -1.194 30.407 31.823 -0.371 0.000 0.658 223 V HN 0.616 nan 8.190 nan 0.000 0.452 224 T N -0.547 113.912 114.554 -0.158 0.000 2.652 224 T HA -0.280 4.070 4.350 0.000 0.000 0.267 224 T C 1.872 176.539 174.700 -0.055 0.000 1.039 224 T CA 1.988 64.060 62.100 -0.047 0.000 1.153 224 T CB -0.257 68.647 68.868 0.060 0.000 0.863 224 T HN 0.595 nan 8.240 nan 0.000 0.428 225 E N -0.398 119.758 120.200 -0.073 0.000 2.051 225 E HA -0.182 4.168 4.350 0.000 0.000 0.192 225 E C 2.061 178.636 176.600 -0.042 0.000 0.991 225 E CA 1.043 57.415 56.400 -0.046 0.000 0.799 225 E CB -0.212 29.461 29.700 -0.045 0.000 0.748 225 E HN 0.607 nan 8.360 nan 0.000 0.449 226 Y N 1.171 121.378 120.300 -0.154 0.000 2.128 226 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 226 Y C 2.040 177.812 175.900 -0.213 0.000 1.154 226 Y CA 1.585 59.605 58.100 -0.134 0.000 1.149 226 Y CB -0.195 38.264 38.460 -0.003 0.000 0.976 226 Y HN 0.087 nan 8.280 nan 0.000 0.505 227 I N 0.402 120.811 120.570 -0.268 0.000 2.264 227 I HA -0.289 3.881 4.170 0.000 0.000 0.248 227 I C 2.319 178.205 176.117 -0.386 0.000 1.111 227 I CA 1.511 62.514 61.300 -0.495 0.000 1.382 227 I CB -1.540 36.251 38.000 -0.348 0.000 1.060 227 I HN 0.333 nan 8.210 nan 0.000 0.418 228 Q N 1.212 120.906 119.800 -0.177 0.000 2.124 228 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 228 Q C 2.312 178.298 176.000 -0.024 0.000 0.977 228 Q CA 1.582 57.379 55.803 -0.011 0.000 0.850 228 Q CB -0.097 28.644 28.738 0.005 0.000 0.901 228 Q HN 0.393 nan 8.270 nan 0.000 0.429 229 R N -0.335 120.053 120.500 -0.187 0.000 2.148 229 R HA -0.029 4.311 4.340 0.000 0.000 0.223 229 R C 1.788 177.896 176.300 -0.320 0.000 1.088 229 R CA 0.848 56.825 56.100 -0.205 0.000 0.985 229 R CB -0.049 30.101 30.300 -0.251 0.000 0.880 229 R HN 0.103 nan 8.270 nan 0.000 0.451 230 K N 1.183 121.266 120.400 -0.529 0.000 2.167 230 K HA -0.026 4.295 4.320 0.000 0.000 0.203 230 K C 1.820 178.256 176.600 -0.274 0.000 1.052 230 K CA 1.104 57.048 56.287 -0.571 0.000 0.956 230 K CB 0.103 32.093 32.500 -0.850 0.000 0.735 230 K HN 0.211 nan 8.250 nan 0.000 0.451 231 K N -0.576 119.665 120.400 -0.264 0.000 2.166 231 K HA 0.071 4.391 4.320 0.000 0.000 0.201 231 K C 0.181 176.414 176.600 -0.613 0.000 1.052 231 K CA 0.613 56.688 56.287 -0.354 0.000 0.969 231 K CB 0.218 32.506 32.500 -0.354 0.000 0.761 231 K HN -0.030 nan 8.250 nan 0.000 0.459 232 F N 1.670 121.576 119.950 -0.074 0.000 2.449 232 F HA 0.300 4.828 4.527 0.000 0.000 0.344 232 F C -2.522 173.241 175.800 -0.062 0.000 1.180 232 F CA -2.794 55.177 58.000 -0.048 0.000 1.209 232 F CB 0.761 39.736 39.000 -0.042 0.000 1.440 232 F HN -0.279 nan 8.300 nan 0.000 0.526 233 P HA -0.014 nan 4.420 nan 0.000 0.258 233 P C -1.902 175.417 177.300 0.032 0.000 1.172 233 P CA -0.551 62.555 63.100 0.010 0.000 0.762 233 P CB 0.477 32.188 31.700 0.017 0.000 0.764 234 P HA -0.175 nan 4.420 nan 0.000 0.217 234 P C 0.436 177.749 177.300 0.021 0.000 1.148 234 P CA 1.537 64.647 63.100 0.016 0.000 0.828 234 P CB -0.066 31.636 31.700 0.003 0.000 0.783 235 D N -2.579 117.835 120.400 0.024 0.000 2.525 235 D HA 0.067 4.707 4.640 0.000 0.000 0.229 235 D C 0.096 176.414 176.300 0.029 0.000 1.202 235 D CA -0.792 53.224 54.000 0.026 0.000 0.828 235 D CB -1.557 39.261 40.800 0.030 0.000 1.008 235 D HN -0.046 nan 8.370 nan 0.000 0.493 236 N N -0.109 118.610 118.700 0.032 0.000 2.710 236 N HA -0.258 4.482 4.740 0.000 0.000 0.249 236 N C -0.934 174.595 175.510 0.031 0.000 1.059 236 N CA 0.916 53.986 53.050 0.033 0.000 0.720 236 N CB -1.446 37.059 38.487 0.029 0.000 0.983 236 N HN 0.301 nan 8.380 nan 0.000 0.544 237 S N -0.968 114.755 115.700 0.038 0.000 2.672 237 S HA 0.761 5.231 4.470 0.000 0.000 0.276 237 S C 0.432 175.060 174.600 0.045 0.000 1.207 237 S CA -0.150 58.077 58.200 0.045 0.000 1.002 237 S CB 0.885 64.127 63.200 0.069 0.000 0.998 237 S HN 0.661 nan 8.310 nan 0.000 0.542 238 A N 3.665 126.509 122.820 0.040 0.000 2.511 238 A HA 0.450 4.770 4.320 0.000 0.000 0.242 238 A C -2.357 175.270 177.584 0.071 0.000 1.069 238 A CA -0.861 51.195 52.037 0.031 0.000 0.763 238 A CB -0.849 18.157 19.000 0.010 0.000 1.001 238 A HN 0.690 nan 8.150 nan 0.000 0.498 239 P HA 0.140 nan 4.420 nan 0.000 0.269 239 P C -0.624 176.793 177.300 0.194 0.000 1.215 239 P CA 0.152 63.297 63.100 0.076 0.000 0.780 239 P CB 0.174 31.851 31.700 -0.038 0.000 0.898 240 Y N 0.594 120.908 120.300 0.023 0.000 2.379 240 Y HA 0.372 4.922 4.550 0.001 0.000 0.337 240 Y C 1.630 177.574 175.900 0.073 0.000 1.238 240 Y CA 0.154 58.302 58.100 0.080 0.000 1.405 240 Y CB -0.150 38.426 38.460 0.194 0.000 1.310 240 Y HN 0.376 nan 8.280 nan 0.000 0.569 241 G N 0.465 109.328 108.800 0.105 0.000 2.476 241 G HA2 0.551 4.511 3.960 0.000 0.000 0.286 241 G HA3 0.551 4.511 3.960 0.000 0.000 0.286 241 G C -1.145 173.676 174.900 -0.132 0.000 1.177 241 G CA -0.370 44.726 45.100 -0.007 0.000 0.870 241 G HN 0.803 nan 8.290 nan 0.000 0.528 242 A N 1.494 124.168 122.820 -0.244 0.000 2.337 242 A HA 0.899 5.219 4.320 0.000 0.000 0.329 242 A C -0.098 177.355 177.584 -0.219 0.000 1.146 242 A CA -0.748 50.981 52.037 -0.514 0.000 0.800 242 A CB 1.217 19.899 19.000 -0.530 0.000 1.220 242 A HN 0.545 nan 8.150 nan 0.000 0.472 243 R N 0.719 121.123 120.500 -0.158 0.000 2.548 243 R HA 0.362 4.702 4.340 0.000 0.000 0.280 243 R C -2.375 174.014 176.300 0.149 0.000 1.061 243 R CA -0.418 55.687 56.100 0.009 0.000 0.915 243 R CB 1.563 31.881 30.300 0.029 0.000 1.210 243 R HN 0.773 nan 8.270 nan 0.000 0.442 244 Y N 2.224 122.538 120.300 0.025 0.000 2.294 244 Y HA 0.176 4.726 4.550 0.000 0.000 0.329 244 Y C 0.366 176.319 175.900 0.089 0.000 1.135 244 Y CA -0.464 57.687 58.100 0.085 0.000 1.213 244 Y CB 1.076 39.580 38.460 0.073 0.000 1.141 244 Y HN 0.332 nan 8.280 nan 0.000 0.446 245 V N 3.479 123.223 119.914 -0.284 0.000 2.488 245 V HA 0.061 4.182 4.120 0.000 0.000 0.246 245 V C 1.750 177.672 176.094 -0.288 0.000 1.046 245 V CA 2.101 64.280 62.300 -0.202 0.000 1.053 245 V CB -0.626 31.120 31.823 -0.128 0.000 0.679 245 V HN 1.197 nan 8.190 nan 0.000 0.458 246 G N -0.345 108.086 108.800 -0.615 0.000 2.195 246 G HA2 -0.210 3.750 3.960 0.000 0.000 0.224 246 G HA3 -0.210 3.750 3.960 0.000 0.000 0.224 246 G C 0.316 175.153 174.900 -0.104 0.000 0.990 246 G CA 0.154 45.048 45.100 -0.342 0.000 0.639 246 G HN 0.507 nan 8.290 nan 0.000 0.514 247 S N 0.731 116.353 115.700 -0.129 0.000 2.474 247 S HA 0.552 5.022 4.470 0.000 0.000 0.321 247 S C 1.113 175.642 174.600 -0.118 0.000 1.080 247 S CA 0.197 58.361 58.200 -0.060 0.000 1.106 247 S CB 1.494 64.667 63.200 -0.046 0.000 0.984 247 S HN 0.432 nan 8.310 nan 0.000 0.464 248 M N 4.057 123.608 119.600 -0.083 0.000 2.106 248 M HA -0.139 4.341 4.480 0.000 0.000 0.259 248 M C 1.297 177.379 176.300 -0.364 0.000 1.068 248 M CA 2.118 57.279 55.300 -0.232 0.000 1.100 248 M CB -0.308 32.216 32.600 -0.127 0.000 1.351 248 M HN 0.551 nan 8.290 nan 0.000 0.404 249 V N 0.941 120.691 119.914 -0.273 0.000 2.332 249 V HA -0.276 3.844 4.120 0.000 0.000 0.248 249 V C 2.724 178.623 176.094 -0.325 0.000 1.055 249 V CA 1.991 64.061 62.300 -0.384 0.000 1.038 249 V CB -1.685 29.987 31.823 -0.252 0.000 0.651 249 V HN 0.683 nan 8.190 nan 0.000 0.450 250 A N -0.152 122.550 122.820 -0.197 0.000 1.855 250 A HA -0.222 4.098 4.320 0.000 0.000 0.215 250 A C 2.067 179.572 177.584 -0.132 0.000 1.191 250 A CA 1.851 53.819 52.037 -0.114 0.000 0.613 250 A CB -0.641 18.315 19.000 -0.073 0.000 0.829 250 A HN 0.529 nan 8.150 nan 0.000 0.442 251 D N -0.211 120.060 120.400 -0.216 0.000 2.117 251 D HA -0.109 4.531 4.640 0.000 0.000 0.197 251 D C 2.078 178.195 176.300 -0.305 0.000 0.987 251 D CA 1.524 55.398 54.000 -0.211 0.000 0.829 251 D CB -0.329 40.348 40.800 -0.205 0.000 0.961 251 D HN 0.212 nan 8.370 nan 0.000 0.460 252 V N 0.606 120.217 119.914 -0.506 0.000 2.427 252 V HA -0.226 3.894 4.120 0.000 0.000 0.248 252 V C 2.308 178.264 176.094 -0.231 0.000 1.051 252 V CA 1.564 63.606 62.300 -0.431 0.000 1.048 252 V CB -0.503 31.004 31.823 -0.527 0.000 0.666 252 V HN 0.212 nan 8.190 nan 0.000 0.456 253 H N 0.533 119.420 119.070 -0.305 0.000 2.357 253 H HA -0.134 4.422 4.556 0.000 0.000 0.301 253 H C 2.458 177.720 175.328 -0.109 0.000 1.082 253 H CA 2.163 58.133 56.048 -0.131 0.000 1.342 253 H CB -0.101 29.622 29.762 -0.066 0.000 1.389 253 H HN 0.214 nan 8.280 nan 0.000 0.511 254 R N -0.493 119.931 120.500 -0.126 0.000 2.091 254 R HA -0.127 4.213 4.340 0.000 0.000 0.238 254 R C 1.818 178.052 176.300 -0.111 0.000 1.136 254 R CA 1.923 57.942 56.100 -0.135 0.000 0.959 254 R CB -0.315 30.006 30.300 0.035 0.000 0.856 254 R HN 0.380 nan 8.270 nan 0.000 0.437 255 T N 1.793 116.314 114.554 -0.054 0.000 2.788 255 T HA -0.164 4.186 4.350 0.000 0.000 0.268 255 T C 1.672 176.343 174.700 -0.047 0.000 1.044 255 T CA 1.284 63.388 62.100 0.007 0.000 1.139 255 T CB -0.217 68.681 68.868 0.049 0.000 0.867 255 T HN 0.187 nan 8.240 nan 0.000 0.454 256 L N 1.233 122.381 121.223 -0.126 0.000 2.017 256 L HA -0.010 4.330 4.340 0.000 0.000 0.208 256 L C 2.398 179.147 176.870 -0.201 0.000 1.073 256 L CA 1.582 56.342 54.840 -0.134 0.000 0.745 256 L CB -0.679 41.307 42.059 -0.122 0.000 0.894 256 L HN 0.064 nan 8.230 nan 0.000 0.432 257 V N -1.152 118.532 119.914 -0.384 0.000 2.323 257 V HA -0.243 3.877 4.120 0.000 0.000 0.244 257 V C 1.999 177.902 176.094 -0.319 0.000 1.041 257 V CA 1.655 63.678 62.300 -0.460 0.000 1.025 257 V CB -0.739 30.616 31.823 -0.781 0.000 0.656 257 V HN 0.452 nan 8.190 nan 0.000 0.451 258 Y N 0.279 120.524 120.300 -0.091 0.000 2.462 258 Y HA 0.535 5.085 4.550 -0.000 0.000 0.261 258 Y C 1.416 177.289 175.900 -0.045 0.000 1.146 258 Y CA -0.081 57.983 58.100 -0.060 0.000 1.283 258 Y CB -0.352 38.076 38.460 -0.053 0.000 1.090 258 Y HN 0.333 nan 8.280 nan 0.000 0.526 259 G N -0.311 108.544 108.800 0.091 0.000 2.829 259 G HA2 0.314 4.275 3.960 0.000 0.000 0.628 259 G HA3 0.314 4.275 3.960 0.000 0.000 0.628 259 G C 0.199 175.160 174.900 0.101 0.000 1.412 259 G CA -0.294 44.850 45.100 0.073 0.000 0.864 259 G HN 1.146 nan 8.290 nan 0.000 0.544 260 G N -1.218 107.655 108.800 0.121 0.000 2.297 260 G HA2 0.448 4.408 3.960 0.000 0.000 0.209 260 G HA3 0.448 4.408 3.960 0.000 0.000 0.209 260 G C -0.627 174.413 174.900 0.233 0.000 1.267 260 G CA 0.131 45.347 45.100 0.194 0.000 1.127 260 G HN 2.219 nan 8.290 nan 0.000 0.498 261 I N -0.494 120.249 120.570 0.288 0.000 2.752 261 I HA 0.733 4.903 4.170 0.000 0.000 0.295 261 I C -1.622 174.663 176.117 0.280 0.000 1.219 261 I CA -1.176 60.274 61.300 0.250 0.000 1.030 261 I CB 1.919 40.064 38.000 0.242 0.000 1.259 261 I HN 0.785 nan 8.210 nan 0.000 0.423 262 F N 7.897 127.888 119.950 0.067 0.000 2.520 262 F HA 0.786 5.313 4.527 0.000 0.000 0.322 262 F C -1.911 173.886 175.800 -0.005 0.000 1.103 262 F CA -0.558 57.485 58.000 0.072 0.000 0.926 262 F CB 1.424 40.464 39.000 0.067 0.000 1.154 262 F HN 0.181 nan 8.300 nan 0.000 0.453 263 L N 6.472 127.168 121.223 -0.878 0.000 2.422 263 L HA 0.456 4.797 4.340 0.000 0.000 0.264 263 L C -1.639 174.748 176.870 -0.804 0.000 0.984 263 L CA -0.786 53.613 54.840 -0.735 0.000 0.819 263 L CB 1.956 43.688 42.059 -0.544 0.000 1.330 263 L HN 0.589 nan 8.230 nan 0.000 0.410 264 Y N 3.432 123.420 120.300 -0.520 0.000 2.542 264 Y HA 0.379 4.929 4.550 0.000 0.000 0.316 264 Y C -2.685 173.077 175.900 -0.230 0.000 1.107 264 Y CA -2.032 55.885 58.100 -0.306 0.000 1.233 264 Y CB 0.982 39.364 38.460 -0.131 0.000 1.111 264 Y HN 0.391 nan 8.280 nan 0.000 0.613 265 P HA 0.437 nan 4.420 nan 0.000 0.279 265 P C -0.540 176.769 177.300 0.013 0.000 1.282 265 P CA -0.332 62.728 63.100 -0.068 0.000 0.788 265 P CB 1.476 33.092 31.700 -0.140 0.000 1.139 266 A N 1.054 123.891 122.820 0.030 0.000 2.316 266 A HA 0.497 4.817 4.320 0.000 0.000 0.284 266 A C 0.423 178.052 177.584 0.075 0.000 1.115 266 A CA -0.277 51.790 52.037 0.049 0.000 0.812 266 A CB -0.514 18.522 19.000 0.060 0.000 1.064 266 A HN 0.788 nan 8.150 nan 0.000 0.489 267 N N 0.355 119.096 118.700 0.069 0.000 3.512 267 N HA 0.358 5.098 4.740 0.000 0.000 0.360 267 N C 0.408 175.970 175.510 0.086 0.000 1.593 267 N CA -0.658 52.452 53.050 0.100 0.000 0.672 267 N CB 0.461 39.006 38.487 0.097 0.000 2.105 267 N HN 0.374 nan 8.380 nan 0.000 0.645 268 K N -0.585 119.868 120.400 0.087 0.000 2.103 268 K HA -0.081 4.239 4.320 0.000 0.000 0.204 268 K C 1.217 177.855 176.600 0.064 0.000 1.052 268 K CA 1.654 57.984 56.287 0.070 0.000 0.945 268 K CB -0.195 32.344 32.500 0.065 0.000 0.722 268 K HN 0.554 nan 8.250 nan 0.000 0.443 269 K N -0.081 120.362 120.400 0.073 0.000 2.323 269 K HA 0.117 4.437 4.320 0.000 0.000 0.197 269 K C 0.595 177.233 176.600 0.064 0.000 1.043 269 K CA 0.556 56.884 56.287 0.069 0.000 0.997 269 K CB 0.546 33.096 32.500 0.084 0.000 0.807 269 K HN -0.232 nan 8.250 nan 0.000 0.497 270 S N 3.029 118.766 115.700 0.062 0.000 2.217 270 S HA 0.243 4.713 4.470 0.000 0.000 0.168 270 S C -2.137 172.487 174.600 0.041 0.000 1.526 270 S CA -1.203 57.025 58.200 0.047 0.000 1.150 270 S CB 1.142 64.367 63.200 0.041 0.000 1.158 270 S HN 0.199 nan 8.310 nan 0.000 0.473 271 P HA -0.053 nan 4.420 nan 0.000 0.228 271 P C 0.117 177.439 177.300 0.037 0.000 1.151 271 P CA 0.979 64.106 63.100 0.045 0.000 0.770 271 P CB -0.023 31.703 31.700 0.042 0.000 0.786 272 N N -0.994 117.720 118.700 0.024 0.000 2.200 272 N HA 0.309 5.049 4.740 0.000 0.000 0.224 272 N C 0.637 176.144 175.510 -0.004 0.000 1.179 272 N CA 0.276 53.332 53.050 0.011 0.000 0.877 272 N CB 0.906 39.396 38.487 0.006 0.000 1.072 272 N HN 0.082 nan 8.380 nan 0.000 0.519 273 G N 1.380 110.181 108.800 0.002 0.000 2.725 273 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 273 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 273 G C 0.024 174.892 174.900 -0.053 0.000 1.357 273 G CA -0.170 44.922 45.100 -0.013 0.000 0.866 273 G HN 0.147 nan 8.290 nan 0.000 0.548 274 K N -1.045 119.261 120.400 -0.157 0.000 2.403 274 K HA 0.269 4.589 4.320 0.000 0.000 0.199 274 K C 1.338 177.766 176.600 -0.285 0.000 1.199 274 K CA 0.040 56.181 56.287 -0.242 0.000 0.924 274 K CB 0.053 32.324 32.500 -0.382 0.000 1.137 274 K HN 0.526 nan 8.250 nan 0.000 0.510 275 L N 2.953 123.962 121.223 -0.356 0.000 2.452 275 L HA 0.189 4.529 4.340 0.000 0.000 0.267 275 L C 0.190 176.977 176.870 -0.138 0.000 1.188 275 L CA -0.522 54.186 54.840 -0.220 0.000 0.821 275 L CB 0.326 42.290 42.059 -0.159 0.000 1.102 275 L HN -0.033 nan 8.230 nan 0.000 0.470 276 R N 0.884 121.304 120.500 -0.134 0.000 2.357 276 R HA 0.142 4.482 4.340 0.000 0.000 0.296 276 R C 0.617 176.744 176.300 -0.289 0.000 1.052 276 R CA -0.451 55.505 56.100 -0.240 0.000 0.988 276 R CB 0.735 30.789 30.300 -0.409 0.000 1.025 276 R HN 0.447 nan 8.270 nan 0.000 0.469 277 L N 3.173 124.248 121.223 -0.246 0.000 2.005 277 L HA -0.094 4.246 4.340 0.000 0.000 0.207 277 L C 1.202 177.951 176.870 -0.201 0.000 1.072 277 L CA 1.819 56.554 54.840 -0.175 0.000 0.744 277 L CB -0.451 41.539 42.059 -0.115 0.000 0.895 277 L HN 0.659 nan 8.230 nan 0.000 0.433 278 L N -0.957 120.081 121.223 -0.308 0.000 2.017 278 L HA -0.204 4.136 4.340 0.000 0.000 0.208 278 L C 1.951 178.755 176.870 -0.110 0.000 1.073 278 L CA 1.949 56.675 54.840 -0.190 0.000 0.745 278 L CB -0.975 40.992 42.059 -0.154 0.000 0.894 278 L HN 0.592 nan 8.230 nan 0.000 0.432 279 Y N -3.896 116.430 120.300 0.044 0.000 2.531 279 Y HA 0.439 4.990 4.550 0.000 0.000 0.249 279 Y C 1.429 177.353 175.900 0.041 0.000 1.168 279 Y CA -0.608 57.525 58.100 0.054 0.000 1.226 279 Y CB -0.599 37.882 38.460 0.034 0.000 1.177 279 Y HN 0.138 nan 8.280 nan 0.000 0.527 280 E N -0.489 119.704 120.200 -0.013 0.000 3.100 280 E HA 0.061 4.411 4.350 0.000 0.000 0.191 280 E C 1.439 178.032 176.600 -0.011 0.000 1.097 280 E CA 0.727 57.142 56.400 0.024 0.000 1.339 280 E CB -0.295 29.416 29.700 0.018 0.000 1.330 280 E HN 0.314 nan 8.360 nan 0.000 0.511 281 C N 1.628 120.905 119.300 -0.037 0.000 2.473 281 C HA -0.053 4.407 4.460 0.000 0.000 0.279 281 C C 2.473 177.470 174.990 0.011 0.000 1.250 281 C CA 0.957 59.970 59.018 -0.008 0.000 1.713 281 C CB -1.285 26.442 27.740 -0.023 0.000 2.066 281 C HN 0.466 nan 8.230 nan 0.000 0.474 282 N N 1.045 119.751 118.700 0.010 0.000 2.018 282 N HA -0.141 4.599 4.740 0.000 0.000 0.196 282 N C -0.989 174.550 175.510 0.048 0.000 1.043 282 N CA 1.560 54.639 53.050 0.049 0.000 0.856 282 N CB -0.881 37.655 38.487 0.081 0.000 1.042 282 N HN 0.394 nan 8.380 nan 0.000 0.423 283 P HA -0.166 nan 4.420 nan 0.000 0.215 283 P C 1.204 178.524 177.300 0.033 0.000 1.157 283 P CA 1.352 64.433 63.100 -0.033 0.000 0.874 283 P CB 0.069 31.728 31.700 -0.067 0.000 0.790 284 M N -1.408 118.205 119.600 0.023 0.000 2.229 284 M HA -0.033 4.447 4.480 0.000 0.000 0.264 284 M C 2.097 178.428 176.300 0.053 0.000 1.063 284 M CA 1.594 56.907 55.300 0.022 0.000 1.114 284 M CB -1.986 30.586 32.600 -0.046 0.000 1.387 284 M HN -0.110 nan 8.290 nan 0.000 0.420 285 A N -0.889 121.970 122.820 0.065 0.000 1.898 285 A HA -0.203 4.117 4.320 0.000 0.000 0.216 285 A C 2.172 179.810 177.584 0.089 0.000 1.181 285 A CA 1.230 53.307 52.037 0.067 0.000 0.620 285 A CB -1.059 17.982 19.000 0.068 0.000 0.819 285 A HN 0.468 nan 8.150 nan 0.000 0.442 286 Y N 0.607 120.899 120.300 -0.014 0.000 2.145 286 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 286 Y C 2.403 178.292 175.900 -0.018 0.000 1.145 286 Y CA 1.930 60.017 58.100 -0.021 0.000 1.148 286 Y CB -0.263 38.167 38.460 -0.051 0.000 0.981 286 Y HN 0.079 nan 8.280 nan 0.000 0.507 287 V N 0.074 120.067 119.914 0.130 0.000 2.255 287 V HA -0.399 3.721 4.120 0.000 0.000 0.247 287 V C 2.446 178.532 176.094 -0.013 0.000 1.051 287 V CA 2.123 64.458 62.300 0.059 0.000 1.018 287 V CB -0.714 31.189 31.823 0.133 0.000 0.641 287 V HN 0.420 nan 8.190 nan 0.000 0.445 288 M N -0.426 119.179 119.600 0.007 0.000 2.065 288 M HA -0.213 4.267 4.480 0.000 0.000 0.259 288 M C 2.226 178.498 176.300 -0.046 0.000 1.069 288 M CA 1.849 57.144 55.300 -0.009 0.000 1.110 288 M CB -1.259 31.347 32.600 0.010 0.000 1.328 288 M HN 0.445 nan 8.290 nan 0.000 0.405 289 E N -0.297 119.858 120.200 -0.076 0.000 2.110 289 E HA -0.173 4.177 4.350 0.000 0.000 0.193 289 E C 1.888 178.400 176.600 -0.148 0.000 0.988 289 E CA 0.785 57.124 56.400 -0.102 0.000 0.804 289 E CB 0.047 29.684 29.700 -0.106 0.000 0.745 289 E HN 0.290 nan 8.360 nan 0.000 0.458 290 K N -0.087 120.172 120.400 -0.235 0.000 2.362 290 K HA -0.016 4.304 4.320 0.000 0.000 0.200 290 K C 1.381 177.915 176.600 -0.110 0.000 1.046 290 K CA 0.619 56.774 56.287 -0.219 0.000 0.952 290 K CB 0.213 32.527 32.500 -0.310 0.000 0.753 290 K HN 0.045 nan 8.250 nan 0.000 0.466 291 A N -0.176 122.596 122.820 -0.081 0.000 2.387 291 A HA 0.390 4.710 4.320 0.000 0.000 0.234 291 A C 1.179 178.741 177.584 -0.036 0.000 1.253 291 A CA 0.632 52.640 52.037 -0.049 0.000 0.894 291 A CB 0.036 19.015 19.000 -0.036 0.000 0.963 291 A HN 0.290 nan 8.150 nan 0.000 0.508 292 G N -1.747 107.029 108.800 -0.040 0.000 2.141 292 G HA2 -0.027 3.933 3.960 0.000 0.000 0.242 292 G HA3 -0.027 3.933 3.960 0.000 0.000 0.242 292 G C 0.692 175.585 174.900 -0.011 0.000 0.982 292 G CA 0.319 45.404 45.100 -0.024 0.000 0.662 292 G HN 1.317 nan 8.290 nan 0.000 0.527 293 G N -1.205 107.587 108.800 -0.013 0.000 2.671 293 G HA2 0.804 4.764 3.960 0.000 0.000 0.275 293 G HA3 0.804 4.764 3.960 0.000 0.000 0.275 293 G C -0.197 174.704 174.900 0.002 0.000 1.368 293 G CA -0.744 44.358 45.100 0.004 0.000 1.044 293 G HN 0.397 nan 8.290 nan 0.000 0.543 294 M N -0.846 118.761 119.600 0.013 0.000 2.619 294 M HA 0.627 5.107 4.480 0.000 0.000 0.297 294 M C -0.939 175.368 176.300 0.011 0.000 1.229 294 M CA -0.800 54.505 55.300 0.010 0.000 0.860 294 M CB 2.917 35.526 32.600 0.015 0.000 1.741 294 M HN 0.650 nan 8.290 nan 0.000 0.462 295 A N 1.276 124.100 122.820 0.006 0.000 2.476 295 A HA 0.698 5.018 4.320 0.000 0.000 0.280 295 A C -0.980 176.598 177.584 -0.009 0.000 1.081 295 A CA -0.526 51.513 52.037 0.004 0.000 0.753 295 A CB 1.574 20.587 19.000 0.021 0.000 1.248 295 A HN 0.706 nan 8.150 nan 0.000 0.424 296 T N 0.152 114.684 114.554 -0.037 0.000 2.906 296 T HA 0.599 4.949 4.350 0.000 0.000 0.295 296 T C 1.156 175.802 174.700 -0.089 0.000 1.075 296 T CA 0.473 62.542 62.100 -0.052 0.000 1.005 296 T CB 1.494 70.332 68.868 -0.050 0.000 1.136 296 T HN 1.149 nan 8.240 nan 0.000 0.498 297 T N -0.518 113.982 114.554 -0.090 0.000 3.060 297 T HA 0.439 4.789 4.350 0.000 0.000 0.249 297 T C 1.563 176.145 174.700 -0.196 0.000 1.079 297 T CA 0.986 63.023 62.100 -0.104 0.000 1.013 297 T CB 0.035 68.868 68.868 -0.058 0.000 0.975 297 T HN 1.384 nan 8.240 nan 0.000 0.518 298 G N 1.767 110.406 108.800 -0.269 0.000 2.424 298 G HA2 -0.240 3.720 3.960 0.000 0.000 0.207 298 G HA3 -0.240 3.720 3.960 0.000 0.000 0.207 298 G C 0.954 175.567 174.900 -0.478 0.000 1.061 298 G CA 0.188 44.873 45.100 -0.692 0.000 0.657 298 G HN 0.486 nan 8.290 nan 0.000 0.508 299 K N 1.120 121.429 120.400 -0.151 0.000 2.334 299 K HA 0.300 4.620 4.320 0.000 0.000 0.195 299 K C 0.792 177.403 176.600 0.018 0.000 1.045 299 K CA 1.142 57.454 56.287 0.041 0.000 1.004 299 K CB 0.351 32.906 32.500 0.091 0.000 0.837 299 K HN 0.736 nan 8.250 nan 0.000 0.510 300 E N -0.699 119.491 120.200 -0.017 0.000 2.429 300 E HA 0.398 4.748 4.350 0.000 0.000 0.280 300 E C -1.627 174.966 176.600 -0.010 0.000 1.068 300 E CA -1.047 55.352 56.400 -0.002 0.000 0.837 300 E CB 0.822 30.528 29.700 0.010 0.000 1.357 300 E HN -0.073 nan 8.360 nan 0.000 0.455 301 A N 1.268 124.090 122.820 0.003 0.000 2.488 301 A HA 0.278 4.598 4.320 0.000 0.000 0.249 301 A C 1.250 178.841 177.584 0.011 0.000 1.083 301 A CA -0.122 51.919 52.037 0.007 0.000 0.768 301 A CB 0.427 19.437 19.000 0.017 0.000 1.017 301 A HN 0.500 nan 8.150 nan 0.000 0.496 302 V N 3.424 123.344 119.914 0.010 0.000 2.278 302 V HA -0.299 3.821 4.120 0.000 0.000 0.251 302 V C 2.337 178.452 176.094 0.036 0.000 1.062 302 V CA 2.433 64.742 62.300 0.015 0.000 1.038 302 V CB -0.941 30.892 31.823 0.018 0.000 0.646 302 V HN 0.836 nan 8.190 nan 0.000 0.447 303 L N -0.254 121.003 121.223 0.056 0.000 2.450 303 L HA -0.136 4.204 4.340 0.000 0.000 0.224 303 L C 1.867 178.781 176.870 0.072 0.000 1.149 303 L CA 1.006 55.897 54.840 0.086 0.000 0.816 303 L CB -0.537 41.590 42.059 0.114 0.000 0.932 303 L HN 0.378 nan 8.230 nan 0.000 0.449 304 D N -0.741 119.687 120.400 0.047 0.000 2.346 304 D HA 0.048 4.688 4.640 0.000 0.000 0.206 304 D C 0.737 177.053 176.300 0.025 0.000 1.001 304 D CA 0.285 54.307 54.000 0.038 0.000 0.871 304 D CB 0.442 41.259 40.800 0.030 0.000 0.943 304 D HN 0.008 nan 8.370 nan 0.000 0.518 305 V N 2.533 122.459 119.914 0.020 0.000 2.540 305 V HA -0.037 4.083 4.120 0.000 0.000 0.297 305 V C 0.844 176.938 176.094 0.001 0.000 1.024 305 V CA 0.130 62.435 62.300 0.007 0.000 1.105 305 V CB 0.644 32.466 31.823 -0.000 0.000 0.938 305 V HN 0.002 nan 8.190 nan 0.000 0.482 306 I N 8.491 129.057 120.570 -0.006 0.000 2.301 306 I HA 0.279 4.449 4.170 0.000 0.000 0.292 306 I C -1.689 174.411 176.117 -0.028 0.000 1.046 306 I CA -1.589 59.701 61.300 -0.018 0.000 1.282 306 I CB 1.354 39.346 38.000 -0.013 0.000 1.409 306 I HN 0.497 nan 8.210 nan 0.000 0.484 307 P HA 0.143 nan 4.420 nan 0.000 0.274 307 P C 0.279 177.550 177.300 -0.048 0.000 1.231 307 P CA -0.173 62.895 63.100 -0.052 0.000 0.790 307 P CB 1.394 33.050 31.700 -0.075 0.000 0.951 308 T N -3.099 111.431 114.554 -0.039 0.000 2.958 308 T HA 0.180 4.530 4.350 0.000 0.000 0.256 308 T C -0.052 174.630 174.700 -0.029 0.000 0.983 308 T CA 0.032 62.114 62.100 -0.030 0.000 0.924 308 T CB -0.029 68.829 68.868 -0.017 0.000 1.136 308 T HN 0.391 nan 8.240 nan 0.000 0.506 309 D N 0.933 121.311 120.400 -0.037 0.000 2.863 309 D HA 0.349 4.989 4.640 0.000 0.000 0.245 309 D C 1.238 177.489 176.300 -0.081 0.000 1.211 309 D CA -0.936 53.044 54.000 -0.034 0.000 0.888 309 D CB 1.444 42.244 40.800 -0.001 0.000 1.483 309 D HN 0.260 nan 8.370 nan 0.000 0.533 310 I N 1.001 121.488 120.570 -0.138 0.000 2.502 310 I HA -0.136 4.034 4.170 0.000 0.000 0.258 310 I C 0.425 176.323 176.117 -0.366 0.000 1.172 310 I CA 1.201 62.343 61.300 -0.262 0.000 1.430 310 I CB -0.140 37.653 38.000 -0.346 0.000 1.086 310 I HN 0.328 nan 8.210 nan 0.000 0.440 311 H N 1.997 121.069 119.070 0.003 0.000 2.528 311 H HA 0.238 4.794 4.556 0.000 0.000 0.282 311 H C 0.308 175.603 175.328 -0.055 0.000 1.097 311 H CA -0.326 55.721 56.048 -0.001 0.000 1.121 311 H CB -0.058 29.736 29.762 0.053 0.000 1.590 311 H HN 0.631 nan 8.280 nan 0.000 0.553 312 Q N 1.185 120.986 119.800 0.002 0.000 2.395 312 Q HA 0.182 4.522 4.340 0.000 0.000 0.271 312 Q C -0.314 175.656 176.000 -0.050 0.000 1.026 312 Q CA -0.083 55.711 55.803 -0.014 0.000 0.900 312 Q CB 1.353 30.075 28.738 -0.027 0.000 1.266 312 Q HN 0.189 nan 8.270 nan 0.000 0.430 313 R N 0.545 121.024 120.500 -0.037 0.000 2.549 313 R HA 0.755 5.095 4.340 0.000 0.000 0.267 313 R C -0.920 175.348 176.300 -0.053 0.000 1.045 313 R CA -0.249 55.817 56.100 -0.056 0.000 1.115 313 R CB 1.469 31.743 30.300 -0.044 0.000 1.121 313 R HN 0.793 nan 8.270 nan 0.000 0.543 314 A N 1.878 124.662 122.820 -0.061 0.000 2.517 314 A HA 0.523 4.843 4.320 0.000 0.000 0.297 314 A C -2.740 174.820 177.584 -0.040 0.000 1.050 314 A CA -1.633 50.378 52.037 -0.043 0.000 0.694 314 A CB 1.706 20.680 19.000 -0.044 0.000 1.277 314 A HN 0.388 nan 8.150 nan 0.000 0.400 315 P HA 0.492 nan 4.420 nan 0.000 0.274 315 P C -0.805 176.471 177.300 -0.039 0.000 1.237 315 P CA -0.378 62.706 63.100 -0.027 0.000 0.793 315 P CB 1.281 32.964 31.700 -0.029 0.000 0.977 316 V N 2.696 122.584 119.914 -0.044 0.000 2.852 316 V HA 0.499 4.619 4.120 0.000 0.000 0.300 316 V C -1.709 174.312 176.094 -0.122 0.000 1.205 316 V CA -0.520 61.755 62.300 -0.043 0.000 0.940 316 V CB 1.529 33.383 31.823 0.052 0.000 1.047 316 V HN 0.230 nan 8.190 nan 0.000 0.429 317 I N 7.945 128.404 120.570 -0.186 0.000 2.439 317 I HA 0.701 4.871 4.170 0.000 0.000 0.285 317 I C -0.531 175.512 176.117 -0.123 0.000 1.021 317 I CA -0.206 60.909 61.300 -0.307 0.000 1.091 317 I CB 1.636 39.227 38.000 -0.681 0.000 1.242 317 I HN 0.655 nan 8.210 nan 0.000 0.439 318 L N 4.104 125.325 121.223 -0.003 0.000 2.341 318 L HA 1.185 5.526 4.340 0.000 0.000 0.254 318 L C 0.149 177.070 176.870 0.085 0.000 1.040 318 L CA -0.443 54.428 54.840 0.052 0.000 0.837 318 L CB 1.506 43.620 42.059 0.092 0.000 1.425 318 L HN 0.745 nan 8.230 nan 0.000 0.414 319 G N -0.843 108.000 108.800 0.070 0.000 2.250 319 G HA2 0.122 4.082 3.960 0.000 0.000 0.252 319 G HA3 0.122 4.082 3.960 0.000 0.000 0.252 319 G C -1.069 173.873 174.900 0.069 0.000 1.325 319 G CA -0.416 44.734 45.100 0.084 0.000 1.091 319 G HN 0.846 nan 8.290 nan 0.000 0.476 320 S N 3.208 118.962 115.700 0.089 0.000 2.552 320 S HA 0.316 4.787 4.470 0.000 0.000 0.289 320 S C -0.547 174.100 174.600 0.080 0.000 1.304 320 S CA 0.152 58.400 58.200 0.081 0.000 1.063 320 S CB 1.543 64.804 63.200 0.102 0.000 0.848 320 S HN 0.577 nan 8.310 nan 0.000 0.499 321 P HA -0.178 nan 4.420 nan 0.000 0.214 321 P C 0.641 177.984 177.300 0.071 0.000 1.163 321 P CA 1.354 64.486 63.100 0.053 0.000 0.889 321 P CB 0.056 31.779 31.700 0.038 0.000 0.790 322 D N -0.260 120.190 120.400 0.083 0.000 2.149 322 D HA -0.144 4.496 4.640 0.000 0.000 0.198 322 D C 1.770 178.152 176.300 0.137 0.000 0.990 322 D CA 1.048 55.108 54.000 0.100 0.000 0.839 322 D CB -0.721 40.140 40.800 0.103 0.000 0.948 322 D HN 0.224 nan 8.370 nan 0.000 0.460 323 D N -0.177 120.324 120.400 0.169 0.000 2.123 323 D HA -0.070 4.571 4.640 0.000 0.000 0.200 323 D C 2.263 178.661 176.300 0.162 0.000 0.976 323 D CA 0.486 54.626 54.000 0.233 0.000 0.831 323 D CB -0.011 40.961 40.800 0.287 0.000 0.974 323 D HN 0.093 nan 8.370 nan 0.000 0.469 324 V N 1.457 121.430 119.914 0.099 0.000 2.358 324 V HA -0.183 3.937 4.120 0.000 0.000 0.246 324 V C 2.495 178.634 176.094 0.075 0.000 1.047 324 V CA 0.842 63.174 62.300 0.054 0.000 1.035 324 V CB -0.266 31.576 31.823 0.031 0.000 0.658 324 V HN 0.145 nan 8.190 nan 0.000 0.452 325 L N 0.145 121.410 121.223 0.070 0.000 2.042 325 L HA -0.193 4.147 4.340 0.000 0.000 0.210 325 L C 2.482 179.384 176.870 0.054 0.000 1.076 325 L CA 2.007 56.880 54.840 0.055 0.000 0.749 325 L CB -1.272 40.819 42.059 0.053 0.000 0.893 325 L HN 0.491 nan 8.230 nan 0.000 0.432 326 E N -1.160 119.096 120.200 0.095 0.000 2.077 326 E HA -0.289 4.061 4.350 0.000 0.000 0.193 326 E C 2.272 178.913 176.600 0.067 0.000 0.989 326 E CA 1.169 57.644 56.400 0.125 0.000 0.800 326 E CB -0.203 29.637 29.700 0.234 0.000 0.746 326 E HN 0.352 nan 8.360 nan 0.000 0.452 327 F N 1.258 121.084 119.950 -0.207 0.000 2.102 327 F HA -0.164 4.363 4.527 0.000 0.000 0.298 327 F C 1.873 177.556 175.800 -0.195 0.000 1.105 327 F CA 1.345 59.031 58.000 -0.525 0.000 1.239 327 F CB -0.262 38.252 39.000 -0.810 0.000 0.991 327 F HN -0.003 nan 8.300 nan 0.000 0.474 328 L N 0.276 121.380 121.223 -0.200 0.000 2.127 328 L HA -0.241 4.099 4.340 0.000 0.000 0.211 328 L C 2.617 179.415 176.870 -0.120 0.000 1.089 328 L CA 1.540 56.285 54.840 -0.158 0.000 0.757 328 L CB -0.732 41.320 42.059 -0.011 0.000 0.899 328 L HN 0.185 nan 8.230 nan 0.000 0.434 329 K N 0.121 120.465 120.400 -0.093 0.000 2.025 329 K HA -0.144 4.176 4.320 0.000 0.000 0.207 329 K C 2.021 178.578 176.600 -0.072 0.000 1.049 329 K CA 1.371 57.630 56.287 -0.047 0.000 0.933 329 K CB 0.064 32.559 32.500 -0.008 0.000 0.714 329 K HN 0.099 nan 8.250 nan 0.000 0.438 330 V N 0.709 120.542 119.914 -0.136 0.000 2.295 330 V HA -0.256 3.864 4.120 0.000 0.000 0.246 330 V C 2.134 178.117 176.094 -0.185 0.000 1.049 330 V CA 1.832 64.053 62.300 -0.131 0.000 1.024 330 V CB -0.700 31.023 31.823 -0.165 0.000 0.648 330 V HN 0.351 nan 8.190 nan 0.000 0.447 331 Y N 1.398 121.366 120.300 -0.552 0.000 2.114 331 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 331 Y C 2.572 178.370 175.900 -0.171 0.000 1.165 331 Y CA 2.228 60.048 58.100 -0.467 0.000 1.148 331 Y CB -0.236 37.863 38.460 -0.601 0.000 0.972 331 Y HN 0.377 nan 8.280 nan 0.000 0.504 332 E N -0.126 120.033 120.200 -0.068 0.000 2.110 332 E HA -0.241 4.109 4.350 0.000 0.000 0.193 332 E C 2.148 178.697 176.600 -0.085 0.000 0.988 332 E CA 1.153 57.509 56.400 -0.074 0.000 0.804 332 E CB -0.229 29.465 29.700 -0.010 0.000 0.745 332 E HN 0.389 nan 8.360 nan 0.000 0.458 333 K N 0.660 121.041 120.400 -0.031 0.000 2.280 333 K HA -0.166 4.154 4.320 0.000 0.000 0.202 333 K C 0.675 177.213 176.600 -0.103 0.000 1.047 333 K CA 1.164 57.434 56.287 -0.029 0.000 0.942 333 K CB 0.019 32.538 32.500 0.033 0.000 0.739 333 K HN 0.190 nan 8.250 nan 0.000 0.457 334 H N -0.710 118.229 119.070 -0.219 0.000 2.505 334 H HA 0.275 4.831 4.556 0.000 0.000 0.289 334 H C -0.428 174.734 175.328 -0.276 0.000 1.052 334 H CA -0.277 55.636 56.048 -0.225 0.000 1.156 334 H CB 0.710 30.333 29.762 -0.231 0.000 1.507 334 H HN -0.025 nan 8.280 nan 0.000 0.548 335 S N 0.000 115.588 115.700 -0.186 0.000 2.498 335 S HA 0.000 4.470 4.470 0.000 0.000 0.327 335 S CA 0.000 58.085 58.200 -0.192 0.000 1.107 335 S CB 0.000 63.044 63.200 -0.260 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517