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 1gpi_1_A DATA FIRST_RESID 2 DATA SEQUENCE QAGTNTAENH PQLQSQQcTT SGGcKPLSTK VVLDSNWRWV HSTSGYTNcY DATA SEQUENCE TGNEWDTSLc PDGKTcAANc ALDGADYSGT YGITSTGTAL TLKFVTGSNV DATA SEQUENCE GSRVYLMADD THYQLLKLLN QEFTFDVDMS NLPcGLNGAL YLSAMDADGG DATA SEQUENCE MSKYPGNKAG AKYGTGYcDS QcPKDIKFIN GEANVGNWTE TGSNTGTGSY DATA SEQUENCE GTccSEMDIW EANNDAAAFT PHPcTTTGQT RcSGDDcARN TGLcDGDGcD DATA SEQUENCE FNSFRMGDKT FLGKGMTVDT SKPFTVVTQF LTNDNTSTGT LSEIRRIYIQ DATA SEQUENCE NGKVIQNSVA NIPGVDPVNS ITDNFcAQQK TAFGDTNWFA QKGGLKQMGE DATA SEQUENCE ALGNGMVLAL SIWDDHAANM LWLDSDYPTD KDPSAPGVAR GTcATTSGVP DATA SEQUENCE SDVESQVPNS QVVFSNIKFG DIGSTFSGTS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.742 176.000 -0.430 0.000 1.003 2 Q CA 0.000 55.614 55.803 -0.314 0.000 1.022 2 Q CB 0.000 28.585 28.738 -0.254 0.000 1.108 3 A N 0.504 123.093 122.820 -0.385 0.000 2.252 3 A HA 0.739 5.059 4.320 -0.000 0.000 0.309 3 A C 0.473 177.798 177.584 -0.432 0.000 1.285 3 A CA 0.341 52.048 52.037 -0.550 0.000 0.900 3 A CB 0.384 19.218 19.000 -0.277 0.000 1.157 3 A HN 0.583 nan 8.150 nan 0.000 0.536 4 G N 0.722 109.203 108.800 -0.532 0.000 2.539 4 G HA2 0.423 4.383 3.960 -0.000 0.000 0.258 4 G HA3 0.423 4.383 3.960 -0.000 0.000 0.258 4 G C 0.718 175.555 174.900 -0.106 0.000 1.202 4 G CA 0.454 45.371 45.100 -0.305 0.000 0.851 4 G HN 1.161 nan 8.290 nan 0.000 0.556 5 T N -2.162 112.365 114.554 -0.045 0.000 3.111 5 T HA 0.115 4.464 4.350 -0.000 0.000 0.284 5 T C 1.176 175.889 174.700 0.021 0.000 0.983 5 T CA -0.343 61.761 62.100 0.007 0.000 0.900 5 T CB 0.146 69.012 68.868 -0.003 0.000 1.132 5 T HN 0.288 nan 8.240 nan 0.000 0.531 6 N N 1.937 120.627 118.700 -0.016 0.000 2.331 6 N HA 0.053 4.793 4.740 -0.000 0.000 0.180 6 N C 0.013 175.627 175.510 0.174 0.000 1.019 6 N CA 0.815 53.871 53.050 0.011 0.000 0.881 6 N CB 0.147 38.503 38.487 -0.217 0.000 0.972 6 N HN 0.431 nan 8.380 nan 0.000 0.435 7 T N 0.370 115.045 114.554 0.202 0.000 2.949 7 T HA 0.545 4.894 4.350 -0.000 0.000 0.300 7 T C -0.447 174.365 174.700 0.187 0.000 0.988 7 T CA -0.814 61.420 62.100 0.224 0.000 0.993 7 T CB 2.186 71.240 68.868 0.310 0.000 0.984 7 T HN 0.169 nan 8.240 nan 0.000 0.442 8 A N 2.591 125.494 122.820 0.139 0.000 2.531 8 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 8 A C 0.409 178.053 177.584 0.100 0.000 1.062 8 A CA -0.027 52.071 52.037 0.102 0.000 0.760 8 A CB -0.004 19.034 19.000 0.063 0.000 0.995 8 A HN 0.754 nan 8.150 nan 0.000 0.501 9 E N 2.268 122.489 120.200 0.035 0.000 2.055 9 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 9 E C -1.122 175.334 176.600 -0.240 0.000 0.949 9 E CA -0.250 56.109 56.400 -0.069 0.000 0.775 9 E CB 0.203 29.773 29.700 -0.217 0.000 1.097 9 E HN 0.525 nan 8.360 nan 0.000 0.404 10 N N 3.835 122.448 118.700 -0.144 0.000 2.518 10 N HA 0.163 4.903 4.740 -0.000 0.000 0.254 10 N C -1.196 174.155 175.510 -0.264 0.000 0.979 10 N CA -0.519 52.411 53.050 -0.199 0.000 0.930 10 N CB 0.755 39.201 38.487 -0.068 0.000 1.152 10 N HN 0.540 nan 8.380 nan 0.000 0.505 11 H N 1.443 120.427 119.070 -0.143 0.000 2.899 11 H HA 0.168 4.724 4.556 -0.000 0.000 0.303 11 H C -1.827 173.320 175.328 -0.302 0.000 1.042 11 H CA -1.271 54.615 56.048 -0.271 0.000 1.479 11 H CB 0.356 30.038 29.762 -0.134 0.000 1.493 11 H HN 0.270 nan 8.280 nan 0.000 0.534 12 P HA -0.060 nan 4.420 nan 0.000 0.267 12 P C -0.400 176.848 177.300 -0.087 0.000 1.200 12 P CA -0.072 62.903 63.100 -0.208 0.000 0.772 12 P CB 0.663 32.206 31.700 -0.261 0.000 0.855 13 Q N 1.676 121.449 119.800 -0.044 0.000 2.293 13 Q HA 0.397 4.737 4.340 -0.000 0.000 0.251 13 Q C -0.628 175.370 176.000 -0.003 0.000 0.930 13 Q CA -0.256 55.540 55.803 -0.011 0.000 0.893 13 Q CB 1.123 29.860 28.738 -0.003 0.000 1.215 13 Q HN 0.313 nan 8.270 nan 0.000 0.425 14 L N 2.359 123.590 121.223 0.012 0.000 2.563 14 L HA 0.199 4.539 4.340 -0.000 0.000 0.259 14 L C -0.556 176.336 176.870 0.036 0.000 1.034 14 L CA 0.011 54.867 54.840 0.027 0.000 0.899 14 L CB 1.617 43.696 42.059 0.035 0.000 1.159 14 L HN 0.590 nan 8.230 nan 0.000 0.456 15 Q N 1.935 121.750 119.800 0.024 0.000 2.364 15 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 15 Q C -0.288 175.719 176.000 0.011 0.000 0.999 15 Q CA 0.364 56.176 55.803 0.016 0.000 0.886 15 Q CB 0.797 29.535 28.738 -0.000 0.000 1.243 15 Q HN 0.789 nan 8.270 nan 0.000 0.415 16 S N 2.672 118.372 115.700 0.000 0.000 2.751 16 S HA 0.562 5.032 4.470 -0.000 0.000 0.310 16 S C -0.975 173.510 174.600 -0.192 0.000 1.128 16 S CA -0.955 57.205 58.200 -0.067 0.000 0.931 16 S CB 1.821 65.058 63.200 0.062 0.000 1.177 16 S HN 0.693 nan 8.310 nan 0.000 0.530 17 Q N 0.269 119.834 119.800 -0.391 0.000 2.337 17 Q HA 0.484 4.824 4.340 -0.000 0.000 0.270 17 Q C -1.485 174.122 176.000 -0.656 0.000 1.043 17 Q CA -0.522 55.051 55.803 -0.383 0.000 0.794 17 Q CB 2.372 30.959 28.738 -0.253 0.000 1.281 17 Q HN 0.710 nan 8.270 nan 0.000 0.446 18 Q N 1.371 120.919 119.800 -0.420 0.000 2.293 18 Q HA 0.495 4.835 4.340 -0.000 0.000 0.261 18 Q C -1.622 174.282 176.000 -0.161 0.000 0.960 18 Q CA -0.208 55.397 55.803 -0.331 0.000 0.882 18 Q CB 1.143 29.830 28.738 -0.084 0.000 1.275 18 Q HN 0.716 nan 8.270 nan 0.000 0.445 19 c N 2.773 121.308 118.600 -0.107 0.000 2.507 19 c HA 0.895 5.465 4.570 -0.000 0.000 0.319 19 c C -0.396 173.686 174.090 -0.014 0.000 1.208 19 c CA -0.617 55.675 56.329 -0.061 0.000 1.619 19 c CB 1.228 43.698 42.510 -0.066 0.000 2.230 19 c HN 0.929 nan 8.230 nan 0.000 0.492 20 T N -1.378 113.166 114.554 -0.018 0.000 2.907 20 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 20 T C 0.700 175.389 174.700 -0.019 0.000 1.043 20 T CA -0.324 61.773 62.100 -0.006 0.000 1.003 20 T CB 1.383 70.250 68.868 -0.001 0.000 1.084 20 T HN 0.545 nan 8.240 nan 0.000 0.483 21 T N 1.915 116.459 114.554 -0.017 0.000 2.665 21 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 21 T C 2.266 176.947 174.700 -0.031 0.000 1.035 21 T CA 2.366 64.448 62.100 -0.030 0.000 1.151 21 T CB -0.646 68.209 68.868 -0.023 0.000 0.862 21 T HN 0.910 nan 8.240 nan 0.000 0.438 22 S N 0.685 116.373 115.700 -0.021 0.000 2.414 22 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 22 S C 2.228 176.815 174.600 -0.022 0.000 1.022 22 S CA 0.897 59.085 58.200 -0.020 0.000 0.958 22 S CB -0.454 62.738 63.200 -0.013 0.000 0.797 22 S HN 0.520 nan 8.310 nan 0.000 0.493 23 G N 0.250 109.038 108.800 -0.021 0.000 2.921 23 G HA2 0.516 4.476 3.960 -0.000 0.000 0.213 23 G HA3 0.516 4.476 3.960 -0.000 0.000 0.213 23 G C 0.883 175.765 174.900 -0.029 0.000 1.143 23 G CA 0.153 45.240 45.100 -0.022 0.000 0.764 23 G HN 1.121 nan 8.290 nan 0.000 0.542 24 G N -0.993 107.786 108.800 -0.035 0.000 2.593 24 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.237 24 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.237 24 G C -0.116 174.754 174.900 -0.049 0.000 1.312 24 G CA -0.111 44.963 45.100 -0.043 0.000 0.896 24 G HN 0.763 nan 8.290 nan 0.000 0.574 25 c N 0.637 119.203 118.600 -0.057 0.000 2.355 25 c HA 0.802 5.372 4.570 -0.000 0.000 0.332 25 c C 0.448 174.496 174.090 -0.070 0.000 1.255 25 c CA -0.511 55.772 56.329 -0.076 0.000 1.792 25 c CB 0.921 43.378 42.510 -0.088 0.000 2.300 25 c HN 0.699 nan 8.230 nan 0.000 0.515 26 K N 3.271 123.622 120.400 -0.082 0.000 2.422 26 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 26 K C -2.769 173.782 176.600 -0.082 0.000 0.933 26 K CA -1.278 54.970 56.287 -0.065 0.000 0.798 26 K CB 2.187 34.661 32.500 -0.045 0.000 1.238 26 K HN 0.425 nan 8.250 nan 0.000 0.428 27 P HA 0.171 nan 4.420 nan 0.000 0.275 27 P C -0.897 176.379 177.300 -0.041 0.000 1.228 27 P CA -0.191 62.873 63.100 -0.060 0.000 0.786 27 P CB 0.795 32.472 31.700 -0.039 0.000 0.927 28 L N 1.419 122.622 121.223 -0.032 0.000 2.365 28 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 28 L C 0.698 177.580 176.870 0.020 0.000 1.000 28 L CA -0.619 54.227 54.840 0.010 0.000 0.819 28 L CB 1.913 44.004 42.059 0.054 0.000 1.284 28 L HN 0.219 nan 8.230 nan 0.000 0.418 29 S N 0.929 116.644 115.700 0.026 0.000 3.697 29 S HA 0.097 4.567 4.470 -0.000 0.000 0.207 29 S C 0.473 175.096 174.600 0.038 0.000 1.459 29 S CA -0.546 57.669 58.200 0.026 0.000 1.122 29 S CB -0.569 62.643 63.200 0.019 0.000 1.311 29 S HN 0.732 nan 8.310 nan 0.000 0.487 30 T N 0.295 114.880 114.554 0.052 0.000 2.828 30 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 30 T C 0.020 174.745 174.700 0.041 0.000 1.019 30 T CA -0.595 61.543 62.100 0.063 0.000 1.031 30 T CB 0.937 69.868 68.868 0.106 0.000 1.001 30 T HN 0.300 nan 8.240 nan 0.000 0.531 31 K N -0.397 120.021 120.400 0.029 0.000 2.372 31 K HA 0.744 5.064 4.320 -0.000 0.000 0.251 31 K C -0.980 175.612 176.600 -0.013 0.000 1.055 31 K CA -1.180 55.110 56.287 0.005 0.000 0.879 31 K CB 2.148 34.653 32.500 0.008 0.000 1.384 31 K HN 0.623 nan 8.250 nan 0.000 0.465 32 V N -2.296 117.594 119.914 -0.041 0.000 2.914 32 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 32 V C -1.016 175.052 176.094 -0.043 0.000 1.084 32 V CA -0.801 61.476 62.300 -0.037 0.000 0.963 32 V CB 1.740 33.547 31.823 -0.026 0.000 1.025 32 V HN 0.495 nan 8.190 nan 0.000 0.432 33 V N 4.361 124.290 119.914 0.026 0.000 2.709 33 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 33 V C -0.669 175.509 176.094 0.139 0.000 1.062 33 V CA -0.812 61.582 62.300 0.158 0.000 0.901 33 V CB 1.820 33.638 31.823 -0.009 0.000 1.003 33 V HN 1.138 nan 8.190 nan 0.000 0.425 34 L N 4.963 126.302 121.223 0.194 0.000 2.416 34 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 34 L C 0.293 177.135 176.870 -0.047 0.000 1.161 34 L CA 0.495 55.255 54.840 -0.132 0.000 0.845 34 L CB 0.761 42.569 42.059 -0.419 0.000 1.119 34 L HN 0.917 nan 8.230 nan 0.000 0.464 35 D N 1.651 121.956 120.400 -0.158 0.000 2.443 35 D HA 0.009 4.649 4.640 -0.000 0.000 0.239 35 D C 1.223 177.677 176.300 0.256 0.000 1.136 35 D CA 0.847 54.926 54.000 0.132 0.000 0.879 35 D CB 1.089 41.918 40.800 0.049 0.000 1.195 35 D HN 0.709 nan 8.370 nan 0.000 0.443 36 S N 2.726 118.609 115.700 0.306 0.000 2.419 36 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 36 S C 1.632 176.378 174.600 0.243 0.000 1.019 36 S CA 0.968 59.325 58.200 0.262 0.000 0.982 36 S CB -0.357 62.995 63.200 0.252 0.000 0.789 36 S HN 0.574 nan 8.310 nan 0.000 0.490 37 N N 0.509 119.355 118.700 0.243 0.000 2.289 37 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 37 N C 1.093 176.592 175.510 -0.018 0.000 1.016 37 N CA 1.220 54.294 53.050 0.041 0.000 0.872 37 N CB -0.310 38.092 38.487 -0.141 0.000 0.973 37 N HN 0.613 nan 8.380 nan 0.000 0.433 38 W N 1.101 122.391 121.300 -0.015 0.000 2.905 38 W HA 0.140 4.800 4.660 -0.000 0.000 0.251 38 W C 0.280 176.870 176.519 0.117 0.000 1.305 38 W CA -0.226 57.131 57.345 0.021 0.000 1.465 38 W CB 0.132 29.500 29.460 -0.154 0.000 1.122 38 W HN -0.022 nan 8.180 nan 0.000 0.659 39 R N -0.123 120.546 120.500 0.282 0.000 2.560 39 R HA 0.038 4.378 4.340 -0.000 0.000 0.270 39 R C -0.223 176.292 176.300 0.357 0.000 1.074 39 R CA -0.849 55.440 56.100 0.314 0.000 1.140 39 R CB 0.530 30.973 30.300 0.239 0.000 1.073 39 R HN -0.240 nan 8.270 nan 0.000 0.527 40 W N 2.817 124.232 121.300 0.191 0.000 2.295 40 W HA 0.134 4.794 4.660 -0.000 0.000 0.335 40 W C -0.797 175.792 176.519 0.117 0.000 1.351 40 W CA -0.205 57.242 57.345 0.170 0.000 1.273 40 W CB 0.305 29.889 29.460 0.206 0.000 1.214 40 W HN 0.143 nan 8.180 nan 0.000 0.563 41 V N 8.958 128.990 119.914 0.197 0.000 2.483 41 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 41 V C -1.022 174.993 176.094 -0.133 0.000 1.027 41 V CA -0.442 61.812 62.300 -0.077 0.000 0.855 41 V CB 0.955 32.849 31.823 0.118 0.000 0.995 41 V HN 0.722 nan 8.190 nan 0.000 0.424 42 H N 2.514 121.363 119.070 -0.367 0.000 2.977 42 H HA 0.761 5.317 4.556 -0.000 0.000 0.350 42 H C -0.145 175.047 175.328 -0.227 0.000 1.238 42 H CA -0.365 55.491 56.048 -0.320 0.000 1.124 42 H CB 1.128 30.482 29.762 -0.681 0.000 1.866 42 H HN 0.675 nan 8.280 nan 0.000 0.550 43 S N -0.238 115.502 115.700 0.068 0.000 2.558 43 S HA -0.051 4.419 4.470 -0.000 0.000 0.288 43 S C 1.183 175.800 174.600 0.028 0.000 1.318 43 S CA 0.111 58.331 58.200 0.032 0.000 1.056 43 S CB 0.379 63.619 63.200 0.067 0.000 0.853 43 S HN 0.995 nan 8.310 nan 0.000 0.505 44 T N -0.916 113.598 114.554 -0.066 0.000 2.962 44 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 44 T C 1.462 176.141 174.700 -0.035 0.000 1.088 44 T CA 0.952 62.997 62.100 -0.092 0.000 1.127 44 T CB -0.729 68.076 68.868 -0.104 0.000 0.883 44 T HN 0.896 nan 8.240 nan 0.000 0.493 45 S N -0.413 115.284 115.700 -0.006 0.000 2.557 45 S HA 0.649 5.119 4.470 -0.000 0.000 0.223 45 S C 0.888 175.502 174.600 0.024 0.000 0.969 45 S CA -0.158 58.045 58.200 0.005 0.000 0.927 45 S CB 0.405 63.612 63.200 0.011 0.000 0.806 45 S HN 0.847 nan 8.310 nan 0.000 0.489 46 G N 0.318 109.123 108.800 0.009 0.000 2.696 46 G HA2 0.432 4.392 3.960 -0.000 0.000 0.151 46 G HA3 0.432 4.392 3.960 -0.000 0.000 0.151 46 G C -0.901 173.878 174.900 -0.202 0.000 1.197 46 G CA -0.485 44.635 45.100 0.033 0.000 1.053 46 G HN 0.139 nan 8.290 nan 0.000 0.546 47 Y N 0.681 120.961 120.300 -0.033 0.000 2.527 47 Y HA 0.365 4.915 4.550 -0.000 0.000 0.247 47 Y C 1.351 177.358 175.900 0.178 0.000 1.138 47 Y CA -0.131 57.978 58.100 0.015 0.000 1.228 47 Y CB 0.869 39.405 38.460 0.126 0.000 1.252 47 Y HN 0.224 nan 8.280 nan 0.000 0.531 48 T N 2.221 116.923 114.554 0.247 0.000 2.870 48 T HA 0.045 4.394 4.350 -0.000 0.000 0.300 48 T C 0.132 174.983 174.700 0.253 0.000 0.989 48 T CA -0.302 61.934 62.100 0.227 0.000 1.139 48 T CB 0.049 69.007 68.868 0.150 0.000 0.920 48 T HN 0.084 nan 8.240 nan 0.000 0.537 49 N N 1.247 120.120 118.700 0.289 0.000 2.479 49 N HA 0.085 4.825 4.740 -0.000 0.000 0.257 49 N C 0.740 176.366 175.510 0.193 0.000 1.232 49 N CA -0.514 52.713 53.050 0.295 0.000 0.920 49 N CB 0.417 39.069 38.487 0.276 0.000 1.105 49 N HN 0.632 nan 8.380 nan 0.000 0.444 50 c N 0.558 119.275 118.600 0.195 0.000 2.634 50 c HA 0.176 4.746 4.570 -0.000 0.000 0.268 50 c C 0.255 174.490 174.090 0.241 0.000 1.322 50 c CA -0.133 56.335 56.329 0.230 0.000 1.737 50 c CB -1.391 41.296 42.510 0.295 0.000 1.976 50 c HN 0.690 nan 8.230 nan 0.000 0.547 51 Y N 0.289 120.556 120.300 -0.056 0.000 2.433 51 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 51 Y C -0.840 174.970 175.900 -0.149 0.000 1.026 51 Y CA -0.240 57.663 58.100 -0.328 0.000 1.037 51 Y CB 1.374 39.356 38.460 -0.796 0.000 1.245 51 Y HN -0.065 nan 8.280 nan 0.000 0.443 52 T N 5.054 119.294 114.554 -0.523 0.000 2.928 52 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 52 T C 0.369 174.779 174.700 -0.483 0.000 1.000 52 T CA 0.008 61.919 62.100 -0.315 0.000 0.989 52 T CB 1.259 70.044 68.868 -0.138 0.000 1.005 52 T HN 1.283 nan 8.240 nan 0.000 0.442 53 G N 4.445 113.057 108.800 -0.312 0.000 2.675 53 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.312 53 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.312 53 G C 0.345 175.057 174.900 -0.315 0.000 1.186 53 G CA 0.714 45.679 45.100 -0.225 0.000 0.965 53 G HN 1.109 nan 8.290 nan 0.000 0.548 54 N N 1.172 119.690 118.700 -0.303 0.000 2.365 54 N HA 0.371 5.111 4.740 -0.000 0.000 0.257 54 N C -0.332 175.146 175.510 -0.054 0.000 1.287 54 N CA 0.251 53.233 53.050 -0.113 0.000 0.882 54 N CB 0.916 39.435 38.487 0.053 0.000 1.250 54 N HN 0.613 nan 8.380 nan 0.000 0.507 55 E N -0.061 119.811 120.200 -0.546 0.000 2.340 55 E HA 0.263 4.613 4.350 -0.000 0.000 0.273 55 E C -1.027 175.219 176.600 -0.590 0.000 0.891 55 E CA -0.450 55.752 56.400 -0.330 0.000 0.757 55 E CB 1.445 31.088 29.700 -0.095 0.000 1.231 55 E HN 0.155 nan 8.360 nan 0.000 0.439 56 W N 0.938 122.028 121.300 -0.349 0.000 2.303 56 W HA 0.177 4.837 4.660 0.000 0.000 0.334 56 W C 0.767 177.206 176.519 -0.133 0.000 1.197 56 W CA -0.292 56.920 57.345 -0.222 0.000 1.262 56 W CB 0.596 29.880 29.460 -0.292 0.000 1.153 56 W HN 0.251 nan 8.180 nan 0.000 0.596 57 D N 1.372 121.888 120.400 0.194 0.000 2.336 57 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 57 D C 1.245 177.605 176.300 0.099 0.000 1.213 57 D CA 0.234 54.301 54.000 0.111 0.000 0.870 57 D CB 1.140 42.003 40.800 0.104 0.000 1.076 57 D HN 0.538 nan 8.370 nan 0.000 0.483 58 T N 0.156 114.748 114.554 0.063 0.000 3.118 58 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 58 T C 1.729 176.438 174.700 0.015 0.000 1.139 58 T CA 0.676 62.794 62.100 0.029 0.000 1.085 58 T CB 0.223 69.106 68.868 0.026 0.000 0.934 58 T HN 0.208 nan 8.240 nan 0.000 0.518 59 S N 0.891 116.607 115.700 0.027 0.000 2.345 59 S HA 0.143 4.612 4.470 -0.000 0.000 0.219 59 S C 1.840 176.452 174.600 0.019 0.000 1.031 59 S CA 0.486 58.698 58.200 0.021 0.000 0.984 59 S CB -0.450 62.766 63.200 0.028 0.000 0.874 59 S HN 0.553 nan 8.310 nan 0.000 0.451 60 L N 0.399 121.643 121.223 0.035 0.000 2.313 60 L HA 0.155 4.495 4.340 -0.000 0.000 0.214 60 L C 0.338 177.214 176.870 0.011 0.000 1.119 60 L CA 0.294 55.155 54.840 0.035 0.000 0.809 60 L CB 0.065 42.164 42.059 0.067 0.000 0.933 60 L HN 0.398 nan 8.230 nan 0.000 0.449 61 c N 0.145 118.741 118.600 -0.007 0.000 3.414 61 c HA 0.267 4.837 4.570 -0.000 0.000 0.208 61 c C -1.084 172.934 174.090 -0.120 0.000 1.422 61 c CA -0.868 55.405 56.329 -0.093 0.000 1.437 61 c CB 0.127 42.539 42.510 -0.162 0.000 1.850 61 c HN 0.199 nan 8.230 nan 0.000 0.481 62 P HA -0.019 nan 4.420 nan 0.000 0.231 62 P C -0.091 177.156 177.300 -0.088 0.000 1.168 62 P CA 1.412 64.472 63.100 -0.067 0.000 0.779 62 P CB 0.348 32.024 31.700 -0.040 0.000 0.844 63 D N -4.134 116.197 120.400 -0.115 0.000 2.639 63 D HA 0.384 5.024 4.640 -0.000 0.000 0.271 63 D C 1.158 177.360 176.300 -0.164 0.000 1.254 63 D CA -0.839 53.090 54.000 -0.118 0.000 0.810 63 D CB 0.032 40.791 40.800 -0.068 0.000 1.351 63 D HN -0.210 nan 8.370 nan 0.000 0.427 64 G N -0.266 108.442 108.800 -0.153 0.000 2.408 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 64 G C 1.072 175.900 174.900 -0.120 0.000 1.150 64 G CA 0.553 45.541 45.100 -0.188 0.000 0.776 64 G HN 0.429 nan 8.290 nan 0.000 0.542 65 K N -0.177 120.179 120.400 -0.074 0.000 2.031 65 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 65 K C 2.787 179.361 176.600 -0.043 0.000 1.049 65 K CA 1.467 57.727 56.287 -0.046 0.000 0.939 65 K CB -0.316 32.163 32.500 -0.034 0.000 0.717 65 K HN 0.167 nan 8.250 nan 0.000 0.438 66 T N 0.992 115.515 114.554 -0.052 0.000 2.746 66 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 66 T C 2.063 176.736 174.700 -0.045 0.000 1.039 66 T CA 1.227 63.300 62.100 -0.044 0.000 1.142 66 T CB -0.522 68.319 68.868 -0.045 0.000 0.866 66 T HN 0.357 nan 8.240 nan 0.000 0.444 67 c N 1.661 120.214 118.600 -0.079 0.000 2.413 67 c HA 0.016 4.586 4.570 -0.000 0.000 0.276 67 c C 3.147 177.258 174.090 0.035 0.000 1.236 67 c CA 0.850 57.138 56.329 -0.068 0.000 1.735 67 c CB -1.448 40.913 42.510 -0.248 0.000 2.031 67 c HN 0.612 nan 8.230 nan 0.000 0.474 68 A N -0.056 122.799 122.820 0.059 0.000 1.972 68 A HA 0.130 4.449 4.320 -0.000 0.000 0.219 68 A C 2.396 179.974 177.584 -0.010 0.000 1.169 68 A CA 2.073 54.173 52.037 0.105 0.000 0.635 68 A CB -0.935 18.122 19.000 0.095 0.000 0.810 68 A HN 0.816 nan 8.150 nan 0.000 0.446 69 A N -0.006 122.802 122.820 -0.020 0.000 1.930 69 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 69 A C 1.796 179.353 177.584 -0.046 0.000 1.175 69 A CA 1.618 53.632 52.037 -0.039 0.000 0.627 69 A CB -0.405 18.577 19.000 -0.030 0.000 0.815 69 A HN 0.505 nan 8.150 nan 0.000 0.443 70 N N -1.193 117.489 118.700 -0.030 0.000 2.424 70 N HA 0.063 4.803 4.740 -0.000 0.000 0.178 70 N C -0.364 175.120 175.510 -0.044 0.000 1.060 70 N CA 0.447 53.480 53.050 -0.027 0.000 0.901 70 N CB -0.148 38.336 38.487 -0.005 0.000 0.979 70 N HN 0.403 nan 8.380 nan 0.000 0.451 71 c N 0.517 119.086 118.600 -0.052 0.000 2.507 71 c HA 0.866 5.436 4.570 -0.000 0.000 0.319 71 c C 0.081 174.023 174.090 -0.245 0.000 1.208 71 c CA -1.293 54.983 56.329 -0.089 0.000 1.619 71 c CB 1.094 43.672 42.510 0.113 0.000 2.230 71 c HN 0.299 nan 8.230 nan 0.000 0.492 72 A N 2.881 125.430 122.820 -0.451 0.000 2.365 72 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 72 A C -0.940 176.221 177.584 -0.705 0.000 1.091 72 A CA -0.436 51.236 52.037 -0.609 0.000 0.763 72 A CB 0.612 19.206 19.000 -0.676 0.000 1.248 72 A HN 0.878 nan 8.150 nan 0.000 0.442 73 L N 2.163 123.028 121.223 -0.596 0.000 2.349 73 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 73 L C 0.039 176.633 176.870 -0.461 0.000 1.115 73 L CA -0.272 54.310 54.840 -0.431 0.000 0.820 73 L CB 0.765 42.619 42.059 -0.342 0.000 1.135 73 L HN 0.699 nan 8.230 nan 0.000 0.445 74 D N 0.869 121.187 120.400 -0.136 0.000 2.525 74 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 74 D C -0.136 176.383 176.300 0.365 0.000 1.072 74 D CA -0.306 53.742 54.000 0.079 0.000 1.067 74 D CB 2.149 43.030 40.800 0.136 0.000 1.282 74 D HN 0.535 nan 8.370 nan 0.000 0.587 75 G N -0.770 108.265 108.800 0.391 0.000 2.636 75 G HA2 0.479 4.439 3.960 -0.000 0.000 0.246 75 G HA3 0.479 4.439 3.960 -0.000 0.000 0.246 75 G C -0.750 174.332 174.900 0.303 0.000 1.216 75 G CA -0.040 45.261 45.100 0.335 0.000 0.854 75 G HN 0.409 nan 8.290 nan 0.000 0.572 76 A N 0.501 123.455 122.820 0.222 0.000 2.355 76 A HA 0.550 4.870 4.320 -0.000 0.000 0.317 76 A C -0.563 177.134 177.584 0.189 0.000 1.094 76 A CA -0.611 51.526 52.037 0.165 0.000 0.764 76 A CB 1.652 20.518 19.000 -0.224 0.000 1.230 76 A HN 0.576 nan 8.150 nan 0.000 0.448 77 D N 1.985 122.507 120.400 0.203 0.000 2.422 77 D HA 0.201 4.840 4.640 -0.000 0.000 0.227 77 D C 0.310 176.747 176.300 0.230 0.000 1.190 77 D CA 0.065 54.180 54.000 0.191 0.000 0.905 77 D CB -0.078 40.780 40.800 0.096 0.000 1.034 77 D HN 0.473 nan 8.370 nan 0.000 0.507 78 Y N 1.849 122.272 120.300 0.205 0.000 2.097 78 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 78 Y C 2.683 178.694 175.900 0.186 0.000 1.152 78 Y CA 1.557 59.788 58.100 0.219 0.000 1.136 78 Y CB -0.353 38.179 38.460 0.119 0.000 0.975 78 Y HN 0.386 nan 8.280 nan 0.000 0.498 79 S N -0.676 115.182 115.700 0.264 0.000 2.377 79 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 79 S C 2.352 177.005 174.600 0.089 0.000 1.030 79 S CA 1.032 59.327 58.200 0.159 0.000 0.970 79 S CB -0.877 62.396 63.200 0.121 0.000 0.830 79 S HN 0.534 nan 8.310 nan 0.000 0.473 80 G N 0.142 108.980 108.800 0.064 0.000 2.402 80 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 80 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 80 G C 1.442 176.297 174.900 -0.074 0.000 1.162 80 G CA 1.499 46.600 45.100 0.002 0.000 0.777 80 G HN 0.561 nan 8.290 nan 0.000 0.539 81 T N -0.924 113.536 114.554 -0.156 0.000 3.033 81 T HA 0.122 4.471 4.350 -0.000 0.000 0.248 81 T C 1.601 175.959 174.700 -0.570 0.000 1.040 81 T CA 0.574 62.407 62.100 -0.446 0.000 1.133 81 T CB -0.002 68.429 68.868 -0.728 0.000 0.895 81 T HN 0.333 nan 8.240 nan 0.000 0.465 82 Y N 0.250 120.556 120.300 0.009 0.000 2.445 82 Y HA 0.454 5.004 4.550 -0.000 0.000 0.247 82 Y C 1.730 177.646 175.900 0.026 0.000 1.129 82 Y CA -0.591 57.511 58.100 0.003 0.000 1.251 82 Y CB 0.253 38.662 38.460 -0.085 0.000 1.176 82 Y HN 0.245 nan 8.280 nan 0.000 0.522 83 G N 1.590 110.473 108.800 0.138 0.000 2.221 83 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 83 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 83 G C -0.159 174.825 174.900 0.141 0.000 1.041 83 G CA 0.233 45.405 45.100 0.120 0.000 0.807 83 G HN 0.339 nan 8.290 nan 0.000 0.502 84 I N 1.538 122.217 120.570 0.182 0.000 2.339 84 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 84 I C 0.574 176.799 176.117 0.179 0.000 0.994 84 I CA -0.183 61.229 61.300 0.186 0.000 1.191 84 I CB 1.826 39.982 38.000 0.260 0.000 1.343 84 I HN 0.279 nan 8.210 nan 0.000 0.458 85 T N 1.280 115.907 114.554 0.121 0.000 2.903 85 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 85 T C -0.677 174.061 174.700 0.063 0.000 1.093 85 T CA -0.873 61.279 62.100 0.087 0.000 1.002 85 T CB 2.025 70.936 68.868 0.071 0.000 1.127 85 T HN 0.426 nan 8.240 nan 0.000 0.488 86 S N 0.133 115.856 115.700 0.038 0.000 2.547 86 S HA 0.519 4.989 4.470 -0.000 0.000 0.281 86 S C 1.096 175.710 174.600 0.023 0.000 1.118 86 S CA -0.085 58.133 58.200 0.030 0.000 0.947 86 S CB 1.538 64.746 63.200 0.013 0.000 1.053 86 S HN 1.102 nan 8.310 nan 0.000 0.482 87 T N 1.164 115.733 114.554 0.025 0.000 3.118 87 T HA 0.339 4.689 4.350 -0.000 0.000 0.260 87 T C 1.465 176.173 174.700 0.013 0.000 1.139 87 T CA 1.007 63.118 62.100 0.018 0.000 1.085 87 T CB -0.213 68.666 68.868 0.018 0.000 0.934 87 T HN 1.692 nan 8.240 nan 0.000 0.518 88 G N 0.756 109.564 108.800 0.014 0.000 2.259 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 88 G C 0.989 175.898 174.900 0.014 0.000 1.001 88 G CA 0.667 45.773 45.100 0.010 0.000 0.627 88 G HN 1.152 nan 8.290 nan 0.000 0.501 89 T N -2.995 111.570 114.554 0.019 0.000 3.009 89 T HA 0.714 5.064 4.350 -0.000 0.000 0.267 89 T C 0.589 175.313 174.700 0.041 0.000 0.942 89 T CA 1.306 63.420 62.100 0.023 0.000 0.883 89 T CB 0.897 69.772 68.868 0.012 0.000 1.192 89 T HN 1.821 nan 8.240 nan 0.000 0.524 90 A N 1.443 124.290 122.820 0.045 0.000 2.359 90 A HA 0.788 5.107 4.320 -0.000 0.000 0.303 90 A C -1.304 176.322 177.584 0.070 0.000 1.066 90 A CA -0.740 51.334 52.037 0.062 0.000 0.730 90 A CB 1.397 20.422 19.000 0.041 0.000 1.211 90 A HN 0.425 nan 8.150 nan 0.000 0.439 91 L N 2.478 123.766 121.223 0.108 0.000 2.272 91 L HA 0.655 4.994 4.340 -0.000 0.000 0.289 91 L C -0.195 176.741 176.870 0.110 0.000 1.032 91 L CA 0.454 55.364 54.840 0.117 0.000 0.810 91 L CB 1.599 43.754 42.059 0.160 0.000 1.205 91 L HN 0.602 nan 8.230 nan 0.000 0.422 92 T N 6.683 121.286 114.554 0.081 0.000 2.758 92 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 92 T C -0.326 174.425 174.700 0.085 0.000 0.981 92 T CA -0.219 61.917 62.100 0.060 0.000 0.965 92 T CB 0.552 69.448 68.868 0.047 0.000 0.927 92 T HN 0.408 nan 8.240 nan 0.000 0.448 93 L N 4.201 125.474 121.223 0.083 0.000 2.316 93 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 93 L C 0.326 177.264 176.870 0.112 0.000 1.006 93 L CA -0.842 54.063 54.840 0.109 0.000 0.836 93 L CB 1.252 43.395 42.059 0.139 0.000 1.221 93 L HN 0.387 nan 8.230 nan 0.000 0.418 94 K N 1.391 121.868 120.400 0.128 0.000 2.118 94 K HA 0.230 4.550 4.320 -0.000 0.000 0.264 94 K C 0.368 177.109 176.600 0.235 0.000 1.000 94 K CA -0.609 55.768 56.287 0.151 0.000 0.929 94 K CB 1.609 34.179 32.500 0.117 0.000 1.021 94 K HN 0.271 nan 8.250 nan 0.000 0.463 95 F N 1.832 121.826 119.950 0.074 0.000 2.025 95 F HA -0.003 4.524 4.527 -0.000 0.000 0.291 95 F C 0.500 176.368 175.800 0.114 0.000 1.150 95 F CA 0.700 58.758 58.000 0.096 0.000 1.166 95 F CB 0.192 39.233 39.000 0.068 0.000 0.995 95 F HN 0.099 nan 8.300 nan 0.000 0.474 96 V N 1.282 121.134 119.914 -0.104 0.000 2.435 96 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 96 V C -0.614 175.451 176.094 -0.048 0.000 1.030 96 V CA -0.458 61.725 62.300 -0.196 0.000 0.881 96 V CB 1.212 32.857 31.823 -0.297 0.000 0.983 96 V HN 0.280 nan 8.190 nan 0.000 0.445 97 T N 4.045 118.580 114.554 -0.033 0.000 2.963 97 T HA 0.624 4.974 4.350 -0.000 0.000 0.328 97 T C 0.608 175.276 174.700 -0.054 0.000 1.048 97 T CA 0.340 62.424 62.100 -0.027 0.000 1.033 97 T CB 0.953 69.814 68.868 -0.013 0.000 1.010 97 T HN 1.376 nan 8.240 nan 0.000 0.469 98 G N 3.472 112.242 108.800 -0.051 0.000 2.556 98 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.283 98 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.283 98 G C 1.197 176.065 174.900 -0.054 0.000 1.177 98 G CA 0.483 45.549 45.100 -0.057 0.000 0.978 98 G HN 1.263 nan 8.290 nan 0.000 0.554 99 S N 0.162 115.829 115.700 -0.054 0.000 2.575 99 S HA 0.252 4.722 4.470 -0.000 0.000 0.215 99 S C 0.577 175.168 174.600 -0.016 0.000 0.966 99 S CA 0.939 59.117 58.200 -0.038 0.000 0.911 99 S CB 0.074 63.252 63.200 -0.036 0.000 0.780 99 S HN 0.940 nan 8.310 nan 0.000 0.514 100 N N 1.038 119.729 118.700 -0.015 0.000 2.472 100 N HA 0.392 5.132 4.740 -0.000 0.000 0.277 100 N C -1.239 174.316 175.510 0.076 0.000 1.081 100 N CA -0.383 52.707 53.050 0.067 0.000 0.973 100 N CB 1.256 39.782 38.487 0.065 0.000 1.105 100 N HN 0.022 nan 8.380 nan 0.000 0.470 101 V N 3.104 123.113 119.914 0.159 0.000 2.409 101 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 101 V C 0.957 177.310 176.094 0.433 0.000 1.020 101 V CA 0.006 62.385 62.300 0.132 0.000 0.848 101 V CB 0.294 32.174 31.823 0.094 0.000 0.990 101 V HN 1.044 nan 8.190 nan 0.000 0.430 102 G N 4.866 113.911 108.800 0.408 0.000 2.749 102 G HA2 0.073 4.033 3.960 -0.000 0.000 0.242 102 G HA3 0.073 4.033 3.960 -0.000 0.000 0.242 102 G C -0.158 174.923 174.900 0.303 0.000 1.364 102 G CA 0.084 45.483 45.100 0.499 0.000 0.888 102 G HN 2.043 nan 8.290 nan 0.000 0.566 103 S N -1.777 113.906 115.700 -0.030 0.000 2.595 103 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 103 S C -0.942 173.166 174.600 -0.819 0.000 1.145 103 S CA 0.087 57.777 58.200 -0.850 0.000 0.825 103 S CB 2.273 65.185 63.200 -0.481 0.000 1.107 103 S HN 1.622 nan 8.310 nan 0.000 0.461 104 R N 0.664 120.424 120.500 -1.234 0.000 2.564 104 R HA 0.737 5.077 4.340 -0.000 0.000 0.284 104 R C -1.346 174.489 176.300 -0.774 0.000 1.031 104 R CA -0.645 54.995 56.100 -0.767 0.000 0.904 104 R CB 1.898 31.804 30.300 -0.658 0.000 1.199 104 R HN 1.122 nan 8.270 nan 0.000 0.443 105 V N 0.675 120.203 119.914 -0.644 0.000 3.001 105 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 105 V C -1.556 174.086 176.094 -0.754 0.000 1.099 105 V CA -0.852 61.095 62.300 -0.588 0.000 0.989 105 V CB 1.869 33.559 31.823 -0.223 0.000 1.040 105 V HN 0.671 nan 8.190 nan 0.000 0.434 106 Y N 1.537 121.761 120.300 -0.126 0.000 2.485 106 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 106 Y C -0.207 175.643 175.900 -0.083 0.000 0.998 106 Y CA -1.223 56.764 58.100 -0.188 0.000 1.059 106 Y CB 1.821 40.065 38.460 -0.360 0.000 1.234 106 Y HN 0.744 nan 8.280 nan 0.000 0.461 107 L N 3.874 125.136 121.223 0.066 0.000 2.367 107 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 107 L C -0.680 176.266 176.870 0.127 0.000 1.129 107 L CA 0.064 54.944 54.840 0.068 0.000 0.839 107 L CB 0.060 42.151 42.059 0.054 0.000 1.133 107 L HN 0.579 nan 8.230 nan 0.000 0.453 108 M N 4.432 124.085 119.600 0.089 0.000 2.364 108 M HA 0.391 4.871 4.480 -0.000 0.000 0.334 108 M C 0.988 177.325 176.300 0.062 0.000 1.107 108 M CA -0.524 54.820 55.300 0.074 0.000 0.988 108 M CB 1.820 34.385 32.600 -0.057 0.000 1.673 108 M HN 0.748 nan 8.290 nan 0.000 0.441 109 A N 2.122 124.985 122.820 0.072 0.000 1.929 109 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 109 A C 0.234 177.850 177.584 0.053 0.000 1.176 109 A CA 1.807 53.881 52.037 0.061 0.000 0.628 109 A CB -0.384 18.642 19.000 0.043 0.000 0.816 109 A HN 0.951 nan 8.150 nan 0.000 0.444 110 D N -4.502 115.935 120.400 0.061 0.000 2.768 110 D HA 0.259 4.899 4.640 -0.000 0.000 0.327 110 D C -0.691 175.639 176.300 0.049 0.000 1.302 110 D CA -0.456 53.586 54.000 0.070 0.000 0.897 110 D CB -0.114 40.745 40.800 0.099 0.000 1.420 110 D HN -0.188 nan 8.370 nan 0.000 0.494 111 D N -1.010 119.438 120.400 0.079 0.000 2.350 111 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 111 D C 0.994 177.300 176.300 0.009 0.000 0.968 111 D CA 1.661 55.733 54.000 0.119 0.000 0.894 111 D CB -0.022 40.868 40.800 0.150 0.000 0.909 111 D HN 0.569 nan 8.370 nan 0.000 0.520 112 T N -3.176 111.328 114.554 -0.084 0.000 3.170 112 T HA 0.179 4.529 4.350 -0.000 0.000 0.288 112 T C -0.028 174.278 174.700 -0.655 0.000 0.992 112 T CA -0.507 61.401 62.100 -0.320 0.000 0.909 112 T CB 0.029 68.701 68.868 -0.326 0.000 1.133 112 T HN -0.027 nan 8.240 nan 0.000 0.530 113 H N 0.041 118.989 119.070 -0.204 0.000 2.856 113 H HA 0.500 5.056 4.556 -0.000 0.000 0.355 113 H C -1.305 173.905 175.328 -0.197 0.000 1.079 113 H CA -0.976 54.933 56.048 -0.232 0.000 1.240 113 H CB 0.701 30.397 29.762 -0.110 0.000 1.701 113 H HN 0.053 nan 8.280 nan 0.000 0.527 114 Y N 0.672 120.988 120.300 0.027 0.000 2.578 114 Y HA 0.029 4.578 4.550 -0.000 0.000 0.339 114 Y C 1.006 176.905 175.900 -0.001 0.000 1.231 114 Y CA -0.293 57.797 58.100 -0.016 0.000 1.461 114 Y CB 0.343 38.759 38.460 -0.073 0.000 1.323 114 Y HN 0.580 nan 8.280 nan 0.000 0.590 115 Q N 2.198 122.087 119.800 0.149 0.000 2.271 115 Q HA 0.246 4.586 4.340 -0.000 0.000 0.273 115 Q C -1.487 174.513 176.000 0.000 0.000 1.051 115 Q CA -0.100 55.734 55.803 0.053 0.000 0.901 115 Q CB 0.242 29.000 28.738 0.034 0.000 1.174 115 Q HN 0.613 nan 8.270 nan 0.000 0.385 116 L N 6.089 127.298 121.223 -0.023 0.000 2.270 116 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 116 L C -1.246 175.559 176.870 -0.108 0.000 1.059 116 L CA 0.074 54.880 54.840 -0.055 0.000 0.839 116 L CB 0.472 42.513 42.059 -0.031 0.000 1.221 116 L HN 0.722 nan 8.230 nan 0.000 0.431 117 L N 5.327 126.450 121.223 -0.167 0.000 2.292 117 L HA 0.407 4.746 4.340 -0.000 0.000 0.284 117 L C 0.127 176.902 176.870 -0.158 0.000 1.065 117 L CA -0.396 54.307 54.840 -0.229 0.000 0.806 117 L CB 0.767 42.639 42.059 -0.312 0.000 1.175 117 L HN 0.490 nan 8.230 nan 0.000 0.431 118 K N 5.291 125.624 120.400 -0.113 0.000 2.473 118 K HA 0.361 4.681 4.320 -0.000 0.000 0.246 118 K C 0.049 176.617 176.600 -0.054 0.000 1.011 118 K CA -0.223 56.017 56.287 -0.078 0.000 0.984 118 K CB 1.148 33.623 32.500 -0.041 0.000 1.250 118 K HN 0.574 nan 8.250 nan 0.000 0.454 119 L N 3.274 124.431 121.223 -0.110 0.000 2.769 119 L HA 0.236 4.576 4.340 -0.000 0.000 0.240 119 L C 0.181 177.047 176.870 -0.007 0.000 1.163 119 L CA -0.220 54.577 54.840 -0.070 0.000 0.962 119 L CB 0.139 42.063 42.059 -0.226 0.000 1.258 119 L HN 0.437 nan 8.230 nan 0.000 0.513 120 L N 1.580 122.801 121.223 -0.004 0.000 2.513 120 L HA -0.034 4.306 4.340 -0.000 0.000 0.272 120 L C 1.106 178.042 176.870 0.111 0.000 1.187 120 L CA 0.448 55.330 54.840 0.071 0.000 0.895 120 L CB -0.008 42.075 42.059 0.039 0.000 1.147 120 L HN 0.450 nan 8.230 nan 0.000 0.483 121 N N 2.313 121.106 118.700 0.154 0.000 2.727 121 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 121 N C -0.585 175.013 175.510 0.146 0.000 1.048 121 N CA 0.335 53.465 53.050 0.134 0.000 0.714 121 N CB 0.014 38.554 38.487 0.089 0.000 0.959 121 N HN 0.653 nan 8.380 nan 0.000 0.544 122 Q N 0.169 120.097 119.800 0.213 0.000 2.615 122 Q HA 0.395 4.735 4.340 -0.000 0.000 0.298 122 Q C -0.652 175.548 176.000 0.333 0.000 1.023 122 Q CA -0.550 55.392 55.803 0.231 0.000 0.768 122 Q CB 1.704 30.571 28.738 0.216 0.000 1.500 122 Q HN 0.501 nan 8.270 nan 0.000 0.441 123 E N -0.107 120.283 120.200 0.317 0.000 2.392 123 E HA 0.705 5.055 4.350 -0.000 0.000 0.269 123 E C -1.467 175.388 176.600 0.425 0.000 0.924 123 E CA -0.785 55.819 56.400 0.340 0.000 0.784 123 E CB 2.267 32.087 29.700 0.201 0.000 1.292 123 E HN 0.371 nan 8.360 nan 0.000 0.447 124 F N 0.816 120.948 119.950 0.303 0.000 2.529 124 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 124 F C -1.261 174.675 175.800 0.227 0.000 1.118 124 F CA -0.147 58.045 58.000 0.320 0.000 0.915 124 F CB 2.481 41.701 39.000 0.366 0.000 1.161 124 F HN 0.491 nan 8.300 nan 0.000 0.445 125 T N 6.525 120.938 114.554 -0.235 0.000 2.909 125 T HA 0.711 5.061 4.350 -0.000 0.000 0.299 125 T C -1.531 173.108 174.700 -0.101 0.000 1.073 125 T CA -0.399 61.631 62.100 -0.116 0.000 0.999 125 T CB 1.589 70.379 68.868 -0.131 0.000 1.098 125 T HN 0.500 nan 8.240 nan 0.000 0.477 126 F N -0.648 119.209 119.950 -0.155 0.000 2.713 126 F HA 0.767 5.294 4.527 0.000 0.000 0.311 126 F C -1.718 174.003 175.800 -0.132 0.000 1.141 126 F CA -1.303 56.634 58.000 -0.104 0.000 0.939 126 F CB 0.787 39.814 39.000 0.046 0.000 1.325 126 F HN 0.244 nan 8.300 nan 0.000 0.453 127 D N 1.281 121.658 120.400 -0.038 0.000 2.181 127 D HA 0.610 5.250 4.640 -0.000 0.000 0.248 127 D C -1.112 175.170 176.300 -0.031 0.000 1.020 127 D CA -0.323 53.574 54.000 -0.173 0.000 0.891 127 D CB 2.386 43.127 40.800 -0.098 0.000 1.187 127 D HN 0.630 nan 8.370 nan 0.000 0.443 128 V N 1.154 120.867 119.914 -0.335 0.000 2.841 128 V HA 0.398 4.518 4.120 -0.000 0.000 0.310 128 V C -1.739 174.138 176.094 -0.360 0.000 1.090 128 V CA -0.677 61.453 62.300 -0.284 0.000 0.930 128 V CB 2.441 34.103 31.823 -0.268 0.000 1.014 128 V HN 0.462 nan 8.190 nan 0.000 0.425 129 D N 5.419 125.685 120.400 -0.222 0.000 2.462 129 D HA 0.439 5.079 4.640 -0.000 0.000 0.245 129 D C 0.154 176.399 176.300 -0.092 0.000 1.122 129 D CA -0.322 53.600 54.000 -0.130 0.000 0.864 129 D CB 1.530 42.278 40.800 -0.086 0.000 1.098 129 D HN 0.537 nan 8.370 nan 0.000 0.541 130 M N 2.044 121.639 119.600 -0.009 0.000 2.404 130 M HA 0.032 4.512 4.480 -0.000 0.000 0.271 130 M C 1.744 178.059 176.300 0.025 0.000 1.128 130 M CA -0.217 55.101 55.300 0.030 0.000 0.982 130 M CB 0.460 33.140 32.600 0.133 0.000 1.445 130 M HN 0.326 nan 8.290 nan 0.000 0.495 131 S N 0.947 116.658 115.700 0.018 0.000 2.387 131 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 131 S C 1.213 175.811 174.600 -0.003 0.000 1.035 131 S CA 1.395 59.604 58.200 0.014 0.000 1.014 131 S CB -0.518 62.688 63.200 0.011 0.000 0.836 131 S HN 0.698 nan 8.310 nan 0.000 0.466 132 N N -0.003 118.689 118.700 -0.013 0.000 2.458 132 N HA 0.314 5.054 4.740 -0.000 0.000 0.274 132 N C -1.129 174.359 175.510 -0.037 0.000 1.242 132 N CA -0.193 52.846 53.050 -0.018 0.000 0.904 132 N CB 0.270 38.754 38.487 -0.006 0.000 1.206 132 N HN 0.260 nan 8.380 nan 0.000 0.510 133 L N 1.702 122.894 121.223 -0.050 0.000 2.417 133 L HA 0.578 4.918 4.340 -0.000 0.000 0.259 133 L C -2.561 174.242 176.870 -0.111 0.000 1.023 133 L CA -1.845 52.941 54.840 -0.090 0.000 0.901 133 L CB 1.168 43.183 42.059 -0.073 0.000 1.227 133 L HN 0.019 nan 8.230 nan 0.000 0.454 134 P HA 0.237 nan 4.420 nan 0.000 0.297 134 P C -0.214 176.974 177.300 -0.187 0.000 1.307 134 P CA -0.667 62.350 63.100 -0.138 0.000 0.773 134 P CB 0.776 32.411 31.700 -0.109 0.000 1.265 135 c N -0.887 117.610 118.600 -0.172 0.000 2.608 135 c HA 0.306 4.876 4.570 -0.000 0.000 0.407 135 c C 2.100 176.050 174.090 -0.233 0.000 1.322 135 c CA 2.288 58.494 56.329 -0.206 0.000 1.778 135 c CB -1.486 40.922 42.510 -0.169 0.000 2.654 135 c HN 0.977 nan 8.230 nan 0.000 0.622 136 G N 1.991 110.619 108.800 -0.285 0.000 2.225 136 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 136 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 136 G C -0.065 174.612 174.900 -0.372 0.000 0.988 136 G CA 0.359 45.285 45.100 -0.289 0.000 0.625 136 G HN 0.645 nan 8.290 nan 0.000 0.527 137 L N 0.086 121.062 121.223 -0.412 0.000 2.334 137 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 137 L C -0.259 176.314 176.870 -0.494 0.000 1.018 137 L CA -1.170 53.371 54.840 -0.498 0.000 0.811 137 L CB 1.907 43.661 42.059 -0.509 0.000 1.271 137 L HN 0.146 nan 8.230 nan 0.000 0.443 138 N N 0.575 118.948 118.700 -0.545 0.000 2.500 138 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 138 N C -0.867 174.566 175.510 -0.129 0.000 1.092 138 N CA -0.363 52.405 53.050 -0.470 0.000 0.890 138 N CB 2.101 40.044 38.487 -0.907 0.000 1.466 138 N HN 0.654 nan 8.380 nan 0.000 0.507 139 G N 1.727 110.562 108.800 0.058 0.000 2.475 139 G HA2 0.637 4.597 3.960 -0.000 0.000 0.322 139 G HA3 0.637 4.597 3.960 -0.000 0.000 0.322 139 G C -0.588 174.676 174.900 0.606 0.000 1.044 139 G CA -0.394 44.893 45.100 0.312 0.000 1.047 139 G HN 0.639 nan 8.290 nan 0.000 0.436 140 A N 2.907 126.128 122.820 0.668 0.000 2.330 140 A HA 0.807 5.127 4.320 -0.000 0.000 0.327 140 A C -0.757 177.109 177.584 0.469 0.000 1.155 140 A CA -0.701 51.714 52.037 0.631 0.000 0.803 140 A CB 1.540 20.935 19.000 0.658 0.000 1.208 140 A HN 0.945 nan 8.150 nan 0.000 0.477 141 L N 3.440 124.865 121.223 0.338 0.000 2.406 141 L HA 0.821 5.161 4.340 -0.000 0.000 0.272 141 L C -1.420 175.539 176.870 0.150 0.000 0.980 141 L CA -0.639 54.120 54.840 -0.135 0.000 0.831 141 L CB 1.383 42.978 42.059 -0.773 0.000 1.253 141 L HN 0.919 nan 8.230 nan 0.000 0.406 142 Y N 2.993 123.219 120.300 -0.123 0.000 2.725 142 Y HA 0.695 5.245 4.550 -0.000 0.000 0.333 142 Y C -2.097 173.746 175.900 -0.095 0.000 1.242 142 Y CA -1.564 56.511 58.100 -0.042 0.000 1.059 142 Y CB 1.132 39.645 38.460 0.089 0.000 1.306 142 Y HN 0.347 nan 8.280 nan 0.000 0.454 143 L N 2.101 123.369 121.223 0.075 0.000 2.329 143 L HA 0.779 5.119 4.340 -0.000 0.000 0.279 143 L C -0.465 176.418 176.870 0.023 0.000 1.014 143 L CA -0.779 54.019 54.840 -0.069 0.000 0.814 143 L CB 2.042 44.031 42.059 -0.116 0.000 1.257 143 L HN 0.718 nan 8.230 nan 0.000 0.424 144 S N 0.921 116.570 115.700 -0.085 0.000 2.542 144 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 144 S C 0.139 174.658 174.600 -0.135 0.000 1.089 144 S CA -0.559 57.588 58.200 -0.088 0.000 0.961 144 S CB 2.006 65.118 63.200 -0.148 0.000 1.062 144 S HN 0.677 nan 8.310 nan 0.000 0.483 145 A N 3.321 126.073 122.820 -0.114 0.000 3.074 145 A HA 0.357 4.677 4.320 -0.000 0.000 0.251 145 A C 0.293 177.811 177.584 -0.109 0.000 1.695 145 A CA -0.062 51.915 52.037 -0.100 0.000 1.343 145 A CB -0.934 18.024 19.000 -0.071 0.000 1.078 145 A HN 0.761 nan 8.150 nan 0.000 0.644 146 M N 0.530 120.044 119.600 -0.145 0.000 2.227 146 M HA 0.190 4.670 4.480 -0.000 0.000 0.316 146 M C -0.266 176.010 176.300 -0.041 0.000 1.144 146 M CA -0.329 54.898 55.300 -0.122 0.000 1.121 146 M CB 0.455 32.907 32.600 -0.247 0.000 1.440 146 M HN 0.320 nan 8.290 nan 0.000 0.473 147 D N 0.798 121.209 120.400 0.017 0.000 2.341 147 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 147 D C 0.574 176.949 176.300 0.126 0.000 1.106 147 D CA -0.007 54.018 54.000 0.041 0.000 0.905 147 D CB 1.281 42.093 40.800 0.019 0.000 1.202 147 D HN 0.712 nan 8.370 nan 0.000 0.426 148 A N 2.025 124.903 122.820 0.097 0.000 2.019 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 148 A C 1.281 178.841 177.584 -0.041 0.000 1.164 148 A CA 1.404 53.519 52.037 0.131 0.000 0.644 148 A CB -0.194 18.874 19.000 0.113 0.000 0.805 148 A HN 0.596 nan 8.150 nan 0.000 0.449 149 D N -2.040 118.323 120.400 -0.062 0.000 2.325 149 D HA 0.273 4.913 4.640 -0.000 0.000 0.225 149 D C 1.105 177.314 176.300 -0.152 0.000 1.096 149 D CA 0.613 54.497 54.000 -0.194 0.000 0.844 149 D CB -0.758 39.966 40.800 -0.127 0.000 0.925 149 D HN 0.650 nan 8.370 nan 0.000 0.513 150 G N -0.157 108.626 108.800 -0.028 0.000 2.175 150 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 150 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 150 G C 1.159 176.135 174.900 0.126 0.000 0.979 150 G CA 0.516 45.690 45.100 0.124 0.000 0.663 150 G HN 1.460 nan 8.290 nan 0.000 0.533 151 G N -1.506 107.344 108.800 0.082 0.000 2.184 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 151 G C 1.200 176.129 174.900 0.047 0.000 0.995 151 G CA 0.942 46.118 45.100 0.126 0.000 0.651 151 G HN 0.663 nan 8.290 nan 0.000 0.511 152 M N 1.398 120.999 119.600 0.003 0.000 2.159 152 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 152 M C 2.921 179.184 176.300 -0.062 0.000 1.063 152 M CA 2.339 57.630 55.300 -0.014 0.000 1.110 152 M CB -0.404 32.170 32.600 -0.043 0.000 1.374 152 M HN 0.630 nan 8.290 nan 0.000 0.411 153 S N 0.132 115.775 115.700 -0.096 0.000 2.419 153 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 153 S C 1.705 176.196 174.600 -0.181 0.000 1.016 153 S CA 0.995 59.129 58.200 -0.110 0.000 0.974 153 S CB -0.303 62.841 63.200 -0.093 0.000 0.786 153 S HN 0.468 nan 8.310 nan 0.000 0.492 154 K N -0.399 119.795 120.400 -0.344 0.000 2.314 154 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 154 K C -0.714 175.547 176.600 -0.565 0.000 1.045 154 K CA 0.438 56.368 56.287 -0.593 0.000 0.988 154 K CB 0.176 32.019 32.500 -1.096 0.000 0.783 154 K HN 0.453 nan 8.250 nan 0.000 0.484 155 Y N -0.099 120.182 120.300 -0.032 0.000 2.402 155 Y HA 0.245 4.795 4.550 -0.000 0.000 0.325 155 Y C -2.203 173.675 175.900 -0.036 0.000 1.009 155 Y CA -3.116 54.963 58.100 -0.034 0.000 1.278 155 Y CB 1.278 39.719 38.460 -0.032 0.000 1.105 155 Y HN -0.085 nan 8.280 nan 0.000 0.476 156 P HA -0.136 nan 4.420 nan 0.000 0.218 156 P C 1.593 178.910 177.300 0.028 0.000 1.146 156 P CA 1.752 64.874 63.100 0.036 0.000 0.813 156 P CB 0.364 32.075 31.700 0.019 0.000 0.778 157 G N -1.376 107.450 108.800 0.043 0.000 2.598 157 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 157 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 157 G C 0.723 175.614 174.900 -0.015 0.000 1.131 157 G CA 0.050 45.154 45.100 0.007 0.000 0.785 157 G HN 0.252 nan 8.290 nan 0.000 0.539 158 N N 0.528 119.239 118.700 0.017 0.000 2.500 158 N HA 0.212 4.952 4.740 -0.000 0.000 0.236 158 N C 0.648 176.137 175.510 -0.035 0.000 1.022 158 N CA -0.402 52.637 53.050 -0.020 0.000 0.935 158 N CB 0.947 39.470 38.487 0.060 0.000 1.147 158 N HN -0.166 nan 8.380 nan 0.000 0.512 159 K N 2.003 122.353 120.400 -0.084 0.000 2.372 159 K HA 0.266 4.586 4.320 -0.000 0.000 0.200 159 K C 0.686 177.237 176.600 -0.082 0.000 1.022 159 K CA 0.009 56.249 56.287 -0.078 0.000 1.125 159 K CB 0.701 33.146 32.500 -0.091 0.000 0.855 159 K HN 0.527 nan 8.250 nan 0.000 0.524 160 A N 0.680 123.444 122.820 -0.094 0.000 1.938 160 A HA 0.446 4.766 4.320 -0.000 0.000 0.207 160 A C 1.121 178.774 177.584 0.115 0.000 1.292 160 A CA 1.072 53.090 52.037 -0.031 0.000 0.700 160 A CB -0.370 18.516 19.000 -0.190 0.000 0.947 160 A HN 0.306 nan 8.150 nan 0.000 0.476 161 G N -1.439 107.386 108.800 0.040 0.000 2.598 161 G HA2 0.093 4.053 3.960 -0.000 0.000 0.244 161 G HA3 0.093 4.053 3.960 -0.000 0.000 0.244 161 G C 1.126 176.004 174.900 -0.037 0.000 1.302 161 G CA 0.795 45.889 45.100 -0.011 0.000 0.903 161 G HN 1.516 nan 8.290 nan 0.000 0.575 162 A N -0.376 122.291 122.820 -0.256 0.000 2.019 162 A HA 0.029 4.348 4.320 -0.000 0.000 0.219 162 A C 2.238 179.656 177.584 -0.277 0.000 1.164 162 A CA 2.638 54.344 52.037 -0.551 0.000 0.644 162 A CB -0.445 17.870 19.000 -1.141 0.000 0.805 162 A HN 1.134 nan 8.150 nan 0.000 0.449 163 K N -1.605 118.691 120.400 -0.173 0.000 2.211 163 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 163 K C 0.477 176.948 176.600 -0.215 0.000 1.047 163 K CA 1.597 57.803 56.287 -0.134 0.000 0.935 163 K CB -0.231 32.157 32.500 -0.187 0.000 0.728 163 K HN 0.596 nan 8.250 nan 0.000 0.452 164 Y N -0.665 119.701 120.300 0.109 0.000 2.636 164 Y HA 0.281 4.831 4.550 -0.000 0.000 0.260 164 Y C 0.839 176.840 175.900 0.168 0.000 1.177 164 Y CA -0.001 58.174 58.100 0.126 0.000 1.209 164 Y CB 1.279 39.762 38.460 0.037 0.000 1.166 164 Y HN 0.225 nan 8.280 nan 0.000 0.531 165 G N 1.394 110.382 108.800 0.314 0.000 2.198 165 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 165 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 165 G C 0.308 175.462 174.900 0.424 0.000 1.042 165 G CA 0.383 45.767 45.100 0.474 0.000 0.791 165 G HN 0.451 nan 8.290 nan 0.000 0.502 166 T N -3.001 111.741 114.554 0.313 0.000 2.816 166 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 166 T C 1.564 176.407 174.700 0.238 0.000 0.993 166 T CA 0.743 62.988 62.100 0.243 0.000 0.994 166 T CB 1.822 70.778 68.868 0.146 0.000 1.025 166 T HN 2.118 nan 8.240 nan 0.000 0.529 167 G N -0.230 108.691 108.800 0.201 0.000 2.132 167 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 167 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 167 G C -0.197 174.768 174.900 0.109 0.000 0.989 167 G CA 0.034 45.229 45.100 0.157 0.000 0.676 167 G HN 1.089 nan 8.290 nan 0.000 0.522 168 Y N 1.003 121.317 120.300 0.023 0.000 2.652 168 Y HA 0.359 4.909 4.550 -0.000 0.000 0.344 168 Y C 1.079 176.987 175.900 0.013 0.000 1.254 168 Y CA 0.154 58.252 58.100 -0.003 0.000 1.480 168 Y CB 0.462 38.997 38.460 0.125 0.000 1.345 168 Y HN 0.996 nan 8.280 nan 0.000 0.617 169 c N 3.756 121.904 118.600 -0.752 0.000 3.285 169 c HA 0.812 5.382 4.570 -0.000 0.000 0.325 169 c C -1.380 172.191 174.090 -0.865 0.000 1.304 169 c CA -0.590 55.383 56.329 -0.594 0.000 1.319 169 c CB 1.146 43.496 42.510 -0.266 0.000 1.640 169 c HN 0.984 nan 8.230 nan 0.000 0.477 170 D N -0.251 119.859 120.400 -0.483 0.000 2.768 170 D HA 0.434 5.074 4.640 -0.000 0.000 0.327 170 D C 0.572 176.760 176.300 -0.187 0.000 1.302 170 D CA 0.265 54.081 54.000 -0.306 0.000 0.897 170 D CB 0.761 41.429 40.800 -0.220 0.000 1.420 170 D HN 0.942 nan 8.370 nan 0.000 0.494 171 S N -1.284 114.303 115.700 -0.189 0.000 2.555 171 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 171 S C 0.806 175.322 174.600 -0.139 0.000 0.978 171 S CA 0.481 58.592 58.200 -0.149 0.000 0.934 171 S CB -0.394 62.692 63.200 -0.190 0.000 0.766 171 S HN 0.439 nan 8.310 nan 0.000 0.533 172 Q N 0.079 119.784 119.800 -0.157 0.000 2.360 172 Q HA 0.265 4.605 4.340 -0.000 0.000 0.202 172 Q C 0.534 176.486 176.000 -0.081 0.000 0.915 172 Q CA 0.028 55.758 55.803 -0.121 0.000 0.943 172 Q CB -0.824 27.834 28.738 -0.134 0.000 1.064 172 Q HN 0.649 nan 8.270 nan 0.000 0.511 173 c N 2.735 121.290 118.600 -0.075 0.000 3.899 173 c HA -0.114 4.456 4.570 -0.000 0.000 0.297 173 c C -1.922 172.156 174.090 -0.020 0.000 1.371 173 c CA -0.788 55.513 56.329 -0.047 0.000 2.088 173 c CB -2.180 40.305 42.510 -0.043 0.000 1.346 173 c HN 0.362 nan 8.230 nan 0.000 0.658 174 P HA 0.120 nan 4.420 nan 0.000 0.268 174 P C 0.302 177.627 177.300 0.041 0.000 1.205 174 P CA 0.706 63.820 63.100 0.024 0.000 0.771 174 P CB 0.621 32.368 31.700 0.077 0.000 0.858 175 K N 1.324 121.734 120.400 0.017 0.000 2.373 175 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 175 K C 0.680 177.293 176.600 0.023 0.000 1.025 175 K CA 0.150 56.452 56.287 0.026 0.000 1.115 175 K CB 0.241 32.733 32.500 -0.015 0.000 0.858 175 K HN 0.475 nan 8.250 nan 0.000 0.525 176 D N 0.330 120.742 120.400 0.018 0.000 2.339 176 D HA -0.035 4.605 4.640 -0.000 0.000 0.217 176 D C 0.446 176.812 176.300 0.109 0.000 1.050 176 D CA -0.068 53.944 54.000 0.020 0.000 0.856 176 D CB 0.191 40.961 40.800 -0.050 0.000 0.922 176 D HN -0.052 nan 8.370 nan 0.000 0.518 177 I N 1.537 122.186 120.570 0.131 0.000 2.471 177 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 177 I C 1.494 177.708 176.117 0.162 0.000 1.079 177 I CA -0.194 61.193 61.300 0.145 0.000 1.398 177 I CB 1.067 39.176 38.000 0.183 0.000 1.403 177 I HN -0.127 nan 8.210 nan 0.000 0.530 178 K N 4.460 124.921 120.400 0.102 0.000 2.167 178 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 178 K C -0.248 176.186 176.600 -0.278 0.000 1.052 178 K CA 1.222 57.509 56.287 0.000 0.000 0.956 178 K CB 0.132 32.530 32.500 -0.171 0.000 0.735 178 K HN 0.285 nan 8.250 nan 0.000 0.451 179 F N 0.884 120.899 119.950 0.109 0.000 2.477 179 F HA 0.430 4.957 4.527 -0.000 0.000 0.335 179 F C -0.326 175.472 175.800 -0.003 0.000 1.130 179 F CA -0.861 57.160 58.000 0.036 0.000 0.948 179 F CB 1.188 40.204 39.000 0.026 0.000 1.154 179 F HN -0.234 nan 8.300 nan 0.000 0.439 180 I N 3.232 123.825 120.570 0.039 0.000 2.533 180 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 180 I C -0.494 175.429 176.117 -0.324 0.000 1.056 180 I CA -1.074 60.162 61.300 -0.106 0.000 1.057 180 I CB 1.824 39.765 38.000 -0.099 0.000 1.240 180 I HN 0.525 nan 8.210 nan 0.000 0.423 181 N N 4.093 122.404 118.700 -0.648 0.000 2.721 181 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 181 N C 0.850 175.909 175.510 -0.752 0.000 1.072 181 N CA 1.500 53.699 53.050 -1.419 0.000 0.710 181 N CB -1.065 36.819 38.487 -1.006 0.000 0.993 181 N HN 1.186 nan 8.380 nan 0.000 0.547 182 G N -1.576 107.023 108.800 -0.335 0.000 2.155 182 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 182 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 182 G C -0.269 174.626 174.900 -0.008 0.000 0.983 182 G CA 0.741 45.801 45.100 -0.067 0.000 0.676 182 G HN 0.589 nan 8.290 nan 0.000 0.528 183 E N -0.292 119.892 120.200 -0.026 0.000 2.266 183 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 183 E C 0.271 176.847 176.600 -0.040 0.000 0.879 183 E CA -0.438 55.949 56.400 -0.023 0.000 0.762 183 E CB 1.834 31.467 29.700 -0.113 0.000 1.199 183 E HN 0.618 nan 8.360 nan 0.000 0.422 184 A N 2.301 125.008 122.820 -0.188 0.000 2.440 184 A HA 0.079 4.399 4.320 -0.000 0.000 0.251 184 A C 0.336 177.610 177.584 -0.516 0.000 1.089 184 A CA -0.227 51.383 52.037 -0.713 0.000 0.779 184 A CB 0.002 18.346 19.000 -1.094 0.000 1.022 184 A HN 0.560 nan 8.150 nan 0.000 0.492 185 N N 2.255 120.713 118.700 -0.403 0.000 3.259 185 N HA 0.114 4.854 4.740 -0.000 0.000 0.308 185 N C 0.737 176.218 175.510 -0.049 0.000 1.334 185 N CA 0.415 53.431 53.050 -0.056 0.000 1.202 185 N CB -0.085 38.486 38.487 0.141 0.000 1.485 185 N HN 0.528 nan 8.380 nan 0.000 0.549 186 V N -1.867 117.836 119.914 -0.351 0.000 3.649 186 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 186 V C 1.117 177.187 176.094 -0.041 0.000 1.281 186 V CA -0.030 62.027 62.300 -0.406 0.000 1.143 186 V CB -0.676 30.639 31.823 -0.847 0.000 0.892 186 V HN 0.266 nan 8.190 nan 0.000 0.441 187 G N 1.242 110.032 108.800 -0.016 0.000 2.343 187 G HA2 0.251 4.211 3.960 -0.000 0.000 0.254 187 G HA3 0.251 4.211 3.960 -0.000 0.000 0.254 187 G C 0.344 175.263 174.900 0.032 0.000 1.277 187 G CA 0.092 45.179 45.100 -0.022 0.000 0.909 187 G HN 0.461 nan 8.290 nan 0.000 0.502 188 N N 0.150 118.873 118.700 0.037 0.000 2.710 188 N HA -0.142 4.597 4.740 -0.000 0.000 0.249 188 N C 0.180 175.753 175.510 0.106 0.000 1.059 188 N CA 0.907 53.983 53.050 0.044 0.000 0.720 188 N CB -0.756 37.716 38.487 -0.025 0.000 0.983 188 N HN 0.779 nan 8.380 nan 0.000 0.544 189 W N 0.961 122.270 121.300 0.015 0.000 2.295 189 W HA 0.053 4.713 4.660 -0.000 0.000 0.335 189 W C -0.411 176.149 176.519 0.068 0.000 1.351 189 W CA 0.670 58.066 57.345 0.085 0.000 1.273 189 W CB 0.500 30.084 29.460 0.208 0.000 1.214 189 W HN -0.019 nan 8.180 nan 0.000 0.563 190 T N 6.468 120.693 114.554 -0.547 0.000 2.841 190 T HA 0.142 4.492 4.350 -0.000 0.000 0.285 190 T C -0.646 173.750 174.700 -0.506 0.000 0.991 190 T CA -0.628 61.251 62.100 -0.367 0.000 0.966 190 T CB 1.478 70.189 68.868 -0.261 0.000 0.962 190 T HN 0.299 nan 8.240 nan 0.000 0.438 191 E N 1.542 121.602 120.200 -0.233 0.000 2.360 191 E HA 0.233 4.583 4.350 -0.000 0.000 0.269 191 E C 0.729 177.239 176.600 -0.151 0.000 1.022 191 E CA -0.128 56.182 56.400 -0.149 0.000 0.887 191 E CB 0.704 30.387 29.700 -0.027 0.000 0.990 191 E HN 0.767 nan 8.360 nan 0.000 0.426 192 T N -0.713 113.754 114.554 -0.146 0.000 3.004 192 T HA 0.384 4.734 4.350 -0.000 0.000 0.266 192 T C 0.527 175.172 174.700 -0.092 0.000 0.986 192 T CA -0.006 62.023 62.100 -0.118 0.000 0.902 192 T CB 0.771 69.550 68.868 -0.149 0.000 1.118 192 T HN 0.527 nan 8.240 nan 0.000 0.522 193 G N 0.780 109.528 108.800 -0.087 0.000 2.441 193 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 193 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 193 G C 0.463 175.336 174.900 -0.045 0.000 1.393 193 G CA 0.038 45.089 45.100 -0.081 0.000 0.796 193 G HN 0.246 nan 8.290 nan 0.000 0.494 194 S N -0.565 115.120 115.700 -0.026 0.000 2.399 194 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 194 S C 1.235 175.824 174.600 -0.019 0.000 1.022 194 S CA 1.656 59.846 58.200 -0.015 0.000 0.983 194 S CB -0.044 63.155 63.200 -0.002 0.000 0.803 194 S HN 0.425 nan 8.310 nan 0.000 0.480 195 N N 1.198 119.885 118.700 -0.021 0.000 2.171 195 N HA 0.163 4.903 4.740 -0.000 0.000 0.212 195 N C -0.069 175.485 175.510 0.073 0.000 1.184 195 N CA 0.746 53.804 53.050 0.014 0.000 0.888 195 N CB 1.323 39.806 38.487 -0.007 0.000 1.038 195 N HN 0.726 nan 8.380 nan 0.000 0.517 196 T N -2.505 112.066 114.554 0.028 0.000 2.916 196 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 196 T C 0.175 174.902 174.700 0.045 0.000 1.055 196 T CA -0.871 61.254 62.100 0.041 0.000 1.009 196 T CB 2.733 71.527 68.868 -0.124 0.000 1.118 196 T HN 0.016 nan 8.240 nan 0.000 0.497 197 G N 0.169 108.952 108.800 -0.029 0.000 2.645 197 G HA2 0.708 4.668 3.960 -0.000 0.000 0.292 197 G HA3 0.708 4.668 3.960 -0.000 0.000 0.292 197 G C -0.969 173.367 174.900 -0.940 0.000 1.415 197 G CA -0.420 44.307 45.100 -0.622 0.000 0.785 197 G HN 1.224 nan 8.290 nan 0.000 0.483 198 T N -2.369 111.466 114.554 -1.198 0.000 2.900 198 T HA 0.809 5.159 4.350 -0.000 0.000 0.295 198 T C 0.290 174.635 174.700 -0.592 0.000 1.044 198 T CA 0.020 61.700 62.100 -0.700 0.000 0.995 198 T CB 1.944 70.612 68.868 -0.333 0.000 1.072 198 T HN 1.376 nan 8.240 nan 0.000 0.473 199 G N -0.034 108.727 108.800 -0.065 0.000 2.887 199 G HA2 0.504 4.464 3.960 -0.000 0.000 0.277 199 G HA3 0.504 4.464 3.960 -0.000 0.000 0.277 199 G C 0.877 175.780 174.900 0.005 0.000 1.346 199 G CA -0.232 44.960 45.100 0.154 0.000 1.058 199 G HN 1.063 nan 8.290 nan 0.000 0.535 200 S N -1.884 113.775 115.700 -0.068 0.000 2.527 200 S HA 0.194 4.664 4.470 -0.000 0.000 0.222 200 S C 0.127 174.531 174.600 -0.327 0.000 0.985 200 S CA 0.186 58.240 58.200 -0.244 0.000 0.921 200 S CB -0.340 62.632 63.200 -0.380 0.000 0.772 200 S HN 0.393 nan 8.310 nan 0.000 0.529 201 Y N 0.580 120.879 120.300 -0.002 0.000 2.446 201 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 201 Y C 0.930 176.826 175.900 -0.007 0.000 1.055 201 Y CA -0.795 57.297 58.100 -0.013 0.000 1.101 201 Y CB 1.785 40.230 38.460 -0.026 0.000 1.221 201 Y HN 0.193 nan 8.280 nan 0.000 0.460 202 G N -0.260 108.641 108.800 0.168 0.000 2.644 202 G HA2 0.507 4.467 3.960 -0.000 0.000 0.307 202 G HA3 0.507 4.467 3.960 -0.000 0.000 0.307 202 G C -1.361 173.574 174.900 0.058 0.000 1.250 202 G CA -0.785 44.367 45.100 0.086 0.000 0.996 202 G HN 0.429 nan 8.290 nan 0.000 0.489 203 T N -1.054 113.515 114.554 0.024 0.000 2.890 203 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 203 T C -0.746 173.921 174.700 -0.056 0.000 0.993 203 T CA -0.462 61.630 62.100 -0.012 0.000 0.979 203 T CB -0.179 68.689 68.868 0.002 0.000 0.967 203 T HN 0.601 nan 8.240 nan 0.000 0.441 204 c N 4.829 123.395 118.600 -0.057 0.000 2.411 204 c HA 0.960 5.530 4.570 -0.000 0.000 0.330 204 c C 0.287 174.327 174.090 -0.084 0.000 1.224 204 c CA -0.788 55.498 56.329 -0.072 0.000 1.770 204 c CB -0.705 41.779 42.510 -0.043 0.000 2.297 204 c HN 1.187 nan 8.230 nan 0.000 0.507 205 c N 0.264 118.804 118.600 -0.100 0.000 3.253 205 c HA 0.656 5.226 4.570 -0.000 0.000 0.342 205 c C -0.299 173.752 174.090 -0.065 0.000 1.306 205 c CA -0.653 55.627 56.329 -0.082 0.000 1.207 205 c CB 0.227 42.675 42.510 -0.103 0.000 1.479 205 c HN 0.778 nan 8.230 nan 0.000 0.469 206 S N 1.080 116.760 115.700 -0.033 0.000 2.563 206 S HA 0.405 4.875 4.470 -0.000 0.000 0.284 206 S C -0.221 174.385 174.600 0.009 0.000 1.331 206 S CA 0.276 58.480 58.200 0.007 0.000 1.047 206 S CB 0.268 63.475 63.200 0.012 0.000 0.859 206 S HN 0.861 nan 8.310 nan 0.000 0.514 207 E N 1.169 121.414 120.200 0.075 0.000 2.308 207 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 207 E C -1.533 175.199 176.600 0.220 0.000 0.890 207 E CA -0.729 55.734 56.400 0.106 0.000 0.754 207 E CB 1.146 30.851 29.700 0.007 0.000 1.207 207 E HN 0.443 nan 8.360 nan 0.000 0.426 208 M N 4.403 124.135 119.600 0.220 0.000 2.043 208 M HA 0.341 4.821 4.480 -0.000 0.000 0.322 208 M C -1.727 174.778 176.300 0.341 0.000 0.962 208 M CA -0.421 55.054 55.300 0.291 0.000 0.927 208 M CB 1.234 33.963 32.600 0.215 0.000 1.466 208 M HN 0.246 nan 8.290 nan 0.000 0.412 209 D N 6.342 126.980 120.400 0.396 0.000 2.470 209 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 209 D C 1.229 177.807 176.300 0.463 0.000 1.196 209 D CA 0.220 54.452 54.000 0.386 0.000 0.979 209 D CB 0.342 41.342 40.800 0.333 0.000 1.059 209 D HN 0.734 nan 8.370 nan 0.000 0.515 210 I N 0.367 121.199 120.570 0.436 0.000 2.286 210 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 210 I C 0.903 177.431 176.117 0.685 0.000 1.115 210 I CA 0.942 62.531 61.300 0.482 0.000 1.392 210 I CB 0.292 38.473 38.000 0.302 0.000 1.065 210 I HN 0.350 nan 8.210 nan 0.000 0.418 211 W N 1.770 123.287 121.300 0.360 0.000 3.423 211 W HA 0.351 5.011 4.660 -0.000 0.000 0.330 211 W C -1.546 175.206 176.519 0.388 0.000 1.102 211 W CA -0.531 57.069 57.345 0.424 0.000 1.261 211 W CB 1.395 31.151 29.460 0.492 0.000 1.283 211 W HN -0.127 nan 8.180 nan 0.000 0.447 212 E N 3.911 124.130 120.200 0.031 0.000 2.216 212 E HA 0.692 5.042 4.350 -0.000 0.000 0.260 212 E C -0.677 175.701 176.600 -0.369 0.000 0.880 212 E CA -0.349 56.046 56.400 -0.007 0.000 0.765 212 E CB 2.066 31.905 29.700 0.232 0.000 1.174 212 E HN 0.424 nan 8.360 nan 0.000 0.417 213 A N 3.299 125.872 122.820 -0.411 0.000 2.608 213 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 213 A C -1.490 175.954 177.584 -0.234 0.000 1.066 213 A CA -0.987 50.765 52.037 -0.475 0.000 0.676 213 A CB 1.403 19.806 19.000 -0.996 0.000 1.277 213 A HN 0.674 nan 8.150 nan 0.000 0.413 214 N N -0.817 117.760 118.700 -0.204 0.000 3.102 214 N HA 0.386 5.126 4.740 -0.000 0.000 0.299 214 N C -0.037 175.439 175.510 -0.057 0.000 1.482 214 N CA -0.283 52.692 53.050 -0.126 0.000 0.785 214 N CB 0.226 38.589 38.487 -0.208 0.000 1.680 214 N HN 0.509 nan 8.380 nan 0.000 0.594 215 N N -1.625 117.054 118.700 -0.034 0.000 2.626 215 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 215 N C -0.108 175.371 175.510 -0.051 0.000 1.213 215 N CA 0.704 53.753 53.050 -0.001 0.000 0.914 215 N CB -0.043 38.448 38.487 0.007 0.000 0.994 215 N HN 0.742 nan 8.380 nan 0.000 0.447 216 D N -1.138 119.197 120.400 -0.110 0.000 2.388 216 D HA 0.366 5.006 4.640 -0.000 0.000 0.208 216 D C -0.279 175.919 176.300 -0.170 0.000 1.035 216 D CA 0.303 54.214 54.000 -0.147 0.000 0.875 216 D CB 0.463 41.140 40.800 -0.204 0.000 0.984 216 D HN 0.346 nan 8.370 nan 0.000 0.508 217 A N -0.483 122.237 122.820 -0.166 0.000 2.599 217 A HA 0.763 5.083 4.320 -0.000 0.000 0.294 217 A C -1.657 175.819 177.584 -0.180 0.000 1.055 217 A CA -0.245 51.693 52.037 -0.164 0.000 0.683 217 A CB 1.203 20.043 19.000 -0.266 0.000 1.278 217 A HN 0.223 nan 8.150 nan 0.000 0.412 218 A N -0.197 122.552 122.820 -0.118 0.000 2.539 218 A HA 1.056 5.376 4.320 -0.000 0.000 0.296 218 A C -0.464 177.113 177.584 -0.011 0.000 1.073 218 A CA 0.005 51.910 52.037 -0.220 0.000 0.700 218 A CB 1.447 20.241 19.000 -0.344 0.000 1.296 218 A HN 2.667 nan 8.150 nan 0.000 0.405 219 A N 0.630 123.454 122.820 0.007 0.000 2.520 219 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 219 A C -1.011 176.796 177.584 0.371 0.000 1.051 219 A CA -0.491 51.673 52.037 0.213 0.000 0.690 219 A CB 0.804 19.915 19.000 0.186 0.000 1.281 219 A HN 1.932 nan 8.150 nan 0.000 0.402 220 F N -0.009 120.121 119.950 0.300 0.000 2.507 220 F HA 0.878 5.405 4.527 -0.000 0.000 0.325 220 F C -0.419 175.553 175.800 0.288 0.000 1.116 220 F CA -0.578 57.612 58.000 0.318 0.000 0.930 220 F CB 2.338 41.535 39.000 0.329 0.000 1.146 220 F HN 0.320 nan 8.300 nan 0.000 0.447 221 T N 4.401 119.166 114.554 0.352 0.000 3.335 221 T HA 0.327 4.677 4.350 -0.000 0.000 0.321 221 T C -3.098 171.763 174.700 0.267 0.000 0.960 221 T CA -1.133 61.085 62.100 0.196 0.000 1.034 221 T CB 1.810 70.782 68.868 0.174 0.000 1.040 221 T HN 0.417 nan 8.240 nan 0.000 0.454 222 P HA 0.253 nan 4.420 nan 0.000 0.275 222 P C -0.899 176.554 177.300 0.256 0.000 1.227 222 P CA -0.330 62.981 63.100 0.352 0.000 0.781 222 P CB 0.608 32.591 31.700 0.471 0.000 0.906 223 H N 3.214 122.453 119.070 0.282 0.000 2.953 223 H HA 0.275 4.831 4.556 -0.000 0.000 0.290 223 H C -2.274 173.140 175.328 0.143 0.000 1.113 223 H CA -1.740 54.448 56.048 0.232 0.000 1.454 223 H CB 1.825 31.666 29.762 0.132 0.000 1.525 223 H HN 0.339 nan 8.280 nan 0.000 0.505 224 P HA 0.180 nan 4.420 nan 0.000 0.277 224 P C -0.179 177.154 177.300 0.054 0.000 1.240 224 P CA -0.315 62.817 63.100 0.053 0.000 0.798 224 P CB 1.293 32.926 31.700 -0.112 0.000 0.979 225 c N 0.910 119.523 118.600 0.021 0.000 2.614 225 c HA 0.386 4.956 4.570 -0.000 0.000 0.320 225 c C 2.187 176.274 174.090 -0.005 0.000 1.200 225 c CA -0.018 56.317 56.329 0.010 0.000 1.700 225 c CB 1.258 43.768 42.510 -0.001 0.000 2.275 225 c HN 0.699 nan 8.230 nan 0.000 0.492 226 T N -1.444 113.109 114.554 -0.002 0.000 2.962 226 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 226 T C 0.763 175.458 174.700 -0.008 0.000 1.088 226 T CA 1.399 63.496 62.100 -0.005 0.000 1.127 226 T CB -0.645 68.225 68.868 0.003 0.000 0.883 226 T HN 0.862 nan 8.240 nan 0.000 0.493 227 T N 1.272 115.820 114.554 -0.009 0.000 2.847 227 T HA 0.505 4.854 4.350 -0.000 0.000 0.279 227 T C 0.074 174.765 174.700 -0.015 0.000 0.984 227 T CA -0.418 61.676 62.100 -0.011 0.000 0.988 227 T CB 1.342 70.203 68.868 -0.011 0.000 1.040 227 T HN 0.389 nan 8.240 nan 0.000 0.528 228 T N -1.785 112.759 114.554 -0.016 0.000 2.864 228 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 228 T C 0.463 175.150 174.700 -0.023 0.000 1.011 228 T CA 0.122 62.209 62.100 -0.021 0.000 0.975 228 T CB 0.295 69.151 68.868 -0.020 0.000 0.962 228 T HN 1.938 nan 8.240 nan 0.000 0.448 229 G N 2.362 111.145 108.800 -0.029 0.000 2.728 229 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.294 229 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.294 229 G C -0.652 174.232 174.900 -0.027 0.000 1.342 229 G CA -0.590 44.491 45.100 -0.032 0.000 0.866 229 G HN 1.007 nan 8.290 nan 0.000 0.534 230 Q N 0.479 120.269 119.800 -0.017 0.000 2.286 230 Q HA 0.495 4.835 4.340 -0.000 0.000 0.267 230 Q C -0.515 175.501 176.000 0.027 0.000 1.028 230 Q CA 0.725 56.523 55.803 -0.007 0.000 0.901 230 Q CB 0.244 28.992 28.738 0.016 0.000 1.183 230 Q HN 0.636 nan 8.270 nan 0.000 0.392 231 T N 5.483 120.038 114.554 0.002 0.000 2.881 231 T HA 0.341 4.691 4.350 -0.000 0.000 0.291 231 T C -0.353 174.340 174.700 -0.011 0.000 0.990 231 T CA -0.608 61.496 62.100 0.006 0.000 0.976 231 T CB 1.242 70.108 68.868 -0.003 0.000 0.970 231 T HN 0.551 nan 8.240 nan 0.000 0.438 232 R N 1.883 122.366 120.500 -0.028 0.000 2.438 232 R HA 0.552 4.891 4.340 -0.000 0.000 0.287 232 R C -0.047 176.255 176.300 0.002 0.000 1.077 232 R CA -0.433 55.630 56.100 -0.061 0.000 1.034 232 R CB 0.083 30.260 30.300 -0.205 0.000 0.993 232 R HN 0.883 nan 8.270 nan 0.000 0.459 233 c N 1.479 120.117 118.600 0.064 0.000 2.667 233 c HA 0.891 5.461 4.570 -0.000 0.000 0.323 233 c C -0.507 173.696 174.090 0.189 0.000 1.214 233 c CA -0.864 55.521 56.329 0.092 0.000 1.721 233 c CB 1.470 44.003 42.510 0.038 0.000 2.275 233 c HN 0.865 nan 8.230 nan 0.000 0.491 234 S N 1.041 116.818 115.700 0.127 0.000 2.549 234 S HA 0.940 5.410 4.470 -0.000 0.000 0.280 234 S C 0.204 174.808 174.600 0.006 0.000 1.109 234 S CA 0.294 58.530 58.200 0.061 0.000 0.905 234 S CB 0.972 64.210 63.200 0.063 0.000 1.081 234 S HN 2.976 nan 8.310 nan 0.000 0.477 235 G N 2.048 110.829 108.800 -0.032 0.000 2.528 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.262 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.262 235 G C -0.048 174.834 174.900 -0.030 0.000 1.200 235 G CA 0.604 45.684 45.100 -0.033 0.000 0.951 235 G HN 0.751 nan 8.290 nan 0.000 0.566 236 D N 0.655 121.038 120.400 -0.029 0.000 2.363 236 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 236 D C 1.916 178.192 176.300 -0.040 0.000 0.994 236 D CA 0.842 54.820 54.000 -0.037 0.000 0.890 236 D CB -0.103 40.676 40.800 -0.035 0.000 0.906 236 D HN 0.358 nan 8.370 nan 0.000 0.530 237 D N -0.901 119.484 120.400 -0.025 0.000 2.218 237 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 237 D C 1.645 177.925 176.300 -0.033 0.000 0.976 237 D CA 0.578 54.564 54.000 -0.023 0.000 0.853 237 D CB -0.108 40.690 40.800 -0.003 0.000 0.939 237 D HN 0.271 nan 8.370 nan 0.000 0.481 238 c N 0.940 119.523 118.600 -0.029 0.000 2.481 238 c HA 0.305 4.875 4.570 -0.000 0.000 0.275 238 c C 1.392 175.446 174.090 -0.060 0.000 1.419 238 c CA -0.714 55.594 56.329 -0.034 0.000 1.773 238 c CB -1.097 41.400 42.510 -0.021 0.000 1.862 238 c HN 0.245 nan 8.230 nan 0.000 0.530 239 A N 2.449 125.225 122.820 -0.073 0.000 2.548 239 A HA 0.301 4.621 4.320 -0.000 0.000 0.247 239 A C 0.670 178.168 177.584 -0.143 0.000 1.067 239 A CA -0.031 51.947 52.037 -0.099 0.000 0.757 239 A CB 0.046 18.985 19.000 -0.102 0.000 0.996 239 A HN 0.774 nan 8.150 nan 0.000 0.504 240 R N 3.389 123.802 120.500 -0.144 0.000 2.679 240 R HA 0.139 4.479 4.340 -0.000 0.000 0.268 240 R C 0.393 176.490 176.300 -0.338 0.000 1.044 240 R CA 0.108 56.100 56.100 -0.181 0.000 1.105 240 R CB 0.142 30.362 30.300 -0.133 0.000 0.989 240 R HN 0.794 nan 8.270 nan 0.000 0.447 241 N N -0.504 117.949 118.700 -0.412 0.000 1.861 241 N HA -0.296 4.444 4.740 -0.000 0.000 0.216 241 N C 1.154 176.068 175.510 -0.993 0.000 0.784 241 N CA 2.995 55.524 53.050 -0.868 0.000 4.053 241 N CB -1.647 35.969 38.487 -1.452 0.000 0.716 241 N HN 0.907 nan 8.380 nan 0.000 0.274 242 T N -2.057 112.030 114.554 -0.779 0.000 3.067 242 T HA 0.332 4.682 4.350 -0.000 0.000 0.261 242 T C 1.302 175.865 174.700 -0.228 0.000 1.110 242 T CA 1.168 62.964 62.100 -0.507 0.000 1.113 242 T CB -0.120 68.555 68.868 -0.321 0.000 0.917 242 T HN 0.544 nan 8.240 nan 0.000 0.499 243 G N 1.195 109.874 108.800 -0.202 0.000 2.928 243 G HA2 0.459 4.419 3.960 -0.000 0.000 0.163 243 G HA3 0.459 4.419 3.960 -0.000 0.000 0.163 243 G C 0.833 175.690 174.900 -0.072 0.000 1.573 243 G CA -0.537 44.499 45.100 -0.106 0.000 1.084 243 G HN 0.324 nan 8.290 nan 0.000 0.569 244 L N -0.725 120.468 121.223 -0.050 0.000 2.275 244 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 244 L C 0.368 177.225 176.870 -0.022 0.000 1.119 244 L CA 0.221 55.045 54.840 -0.028 0.000 0.790 244 L CB -0.285 41.761 42.059 -0.022 0.000 0.919 244 L HN 0.141 nan 8.230 nan 0.000 0.443 245 c N -0.765 117.813 118.600 -0.038 0.000 2.712 245 c HA 0.258 4.828 4.570 -0.000 0.000 0.308 245 c C 0.098 174.191 174.090 0.005 0.000 1.201 245 c CA -1.265 55.060 56.329 -0.007 0.000 1.554 245 c CB 1.802 44.300 42.510 -0.019 0.000 2.117 245 c HN 0.211 nan 8.230 nan 0.000 0.480 246 D N 0.989 121.448 120.400 0.099 0.000 2.383 246 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 246 D C 1.215 177.662 176.300 0.246 0.000 1.263 246 D CA 0.242 54.352 54.000 0.183 0.000 0.936 246 D CB 0.564 41.538 40.800 0.290 0.000 1.053 246 D HN 0.745 nan 8.370 nan 0.000 0.507 247 G N 3.192 112.060 108.800 0.113 0.000 2.448 247 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 247 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 247 G C 1.166 176.203 174.900 0.229 0.000 1.135 247 G CA 0.181 45.349 45.100 0.114 0.000 0.784 247 G HN 0.433 nan 8.290 nan 0.000 0.543 248 D N 0.461 120.991 120.400 0.218 0.000 2.162 248 D HA 0.201 4.841 4.640 -0.000 0.000 0.205 248 D C 1.719 178.054 176.300 0.058 0.000 0.964 248 D CA 1.217 55.330 54.000 0.188 0.000 0.847 248 D CB -0.222 40.724 40.800 0.244 0.000 0.988 248 D HN 0.453 nan 8.370 nan 0.000 0.480 249 G N -0.041 108.718 108.800 -0.068 0.000 2.819 249 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.682 249 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.682 249 G C -0.132 174.627 174.900 -0.235 0.000 1.481 249 G CA -0.374 44.438 45.100 -0.479 0.000 0.904 249 G HN 0.468 nan 8.290 nan 0.000 0.563 250 c N 3.334 121.717 118.600 -0.362 0.000 2.200 250 c HA 0.606 5.176 4.570 -0.000 0.000 0.328 250 c C 0.425 174.404 174.090 -0.185 0.000 1.148 250 c CA -0.424 55.626 56.329 -0.465 0.000 1.624 250 c CB -1.620 40.196 42.510 -1.158 0.000 2.167 250 c HN 0.816 nan 8.230 nan 0.000 0.484 251 D N 3.297 123.667 120.400 -0.050 0.000 2.229 251 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 251 D C -0.932 175.416 176.300 0.080 0.000 1.027 251 D CA -0.505 53.510 54.000 0.024 0.000 0.923 251 D CB 1.430 42.284 40.800 0.090 0.000 1.174 251 D HN 0.537 nan 8.370 nan 0.000 0.443 252 F N 1.564 121.383 119.950 -0.218 0.000 2.513 252 F HA 0.215 4.742 4.527 -0.000 0.000 0.358 252 F C -0.804 174.947 175.800 -0.081 0.000 1.118 252 F CA -0.903 56.952 58.000 -0.241 0.000 1.037 252 F CB 1.024 39.562 39.000 -0.769 0.000 1.276 252 F HN 0.241 nan 8.300 nan 0.000 0.446 253 N N 3.294 122.068 118.700 0.123 0.000 2.407 253 N HA 0.178 4.918 4.740 -0.000 0.000 0.277 253 N C 0.355 175.977 175.510 0.187 0.000 0.995 253 N CA -0.166 53.017 53.050 0.222 0.000 0.903 253 N CB 2.027 40.595 38.487 0.135 0.000 1.218 253 N HN 0.549 nan 8.380 nan 0.000 0.487 254 S N 2.681 118.611 115.700 0.384 0.000 2.374 254 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 254 S C 1.374 176.102 174.600 0.213 0.000 1.037 254 S CA 1.031 59.439 58.200 0.347 0.000 1.024 254 S CB -0.346 63.132 63.200 0.464 0.000 0.861 254 S HN 0.669 nan 8.310 nan 0.000 0.456 255 F N 1.959 121.966 119.950 0.095 0.000 2.128 255 F HA 0.039 4.565 4.527 -0.000 0.000 0.295 255 F C 2.498 178.298 175.800 0.001 0.000 1.100 255 F CA 1.267 59.293 58.000 0.042 0.000 1.260 255 F CB -0.219 38.794 39.000 0.021 0.000 1.009 255 F HN -0.018 nan 8.300 nan 0.000 0.476 256 R N -0.370 120.276 120.500 0.244 0.000 2.120 256 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 256 R C 1.520 177.864 176.300 0.073 0.000 1.123 256 R CA 1.300 57.454 56.100 0.090 0.000 0.975 256 R CB -0.125 30.194 30.300 0.030 0.000 0.866 256 R HN 0.184 nan 8.270 nan 0.000 0.446 257 M N -0.309 119.301 119.600 0.017 0.000 2.633 257 M HA 0.169 4.649 4.480 -0.000 0.000 0.226 257 M C 0.921 177.208 176.300 -0.022 0.000 1.137 257 M CA 0.633 55.913 55.300 -0.032 0.000 1.020 257 M CB 0.002 32.361 32.600 -0.400 0.000 1.675 257 M HN 0.449 nan 8.290 nan 0.000 0.500 258 G N 0.458 109.231 108.800 -0.045 0.000 2.144 258 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 258 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 258 G C -0.136 174.689 174.900 -0.126 0.000 0.988 258 G CA 0.088 45.134 45.100 -0.089 0.000 0.659 258 G HN 0.457 nan 8.290 nan 0.000 0.522 259 D N 0.425 120.754 120.400 -0.118 0.000 2.464 259 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 259 D C 1.261 177.478 176.300 -0.139 0.000 1.104 259 D CA -0.552 53.401 54.000 -0.079 0.000 0.883 259 D CB 0.391 41.198 40.800 0.011 0.000 1.050 259 D HN 0.279 nan 8.370 nan 0.000 0.524 260 K N 0.738 120.949 120.400 -0.316 0.000 2.487 260 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 260 K C 1.077 177.675 176.600 -0.004 0.000 1.027 260 K CA 0.597 56.599 56.287 -0.475 0.000 1.054 260 K CB 0.439 32.551 32.500 -0.647 0.000 0.824 260 K HN 0.347 nan 8.250 nan 0.000 0.510 261 T N -2.712 111.875 114.554 0.054 0.000 3.145 261 T HA 0.100 4.450 4.350 -0.000 0.000 0.281 261 T C 0.954 175.727 174.700 0.122 0.000 1.003 261 T CA -0.531 61.620 62.100 0.086 0.000 0.901 261 T CB -0.209 68.686 68.868 0.045 0.000 1.112 261 T HN 0.037 nan 8.240 nan 0.000 0.535 262 F N 1.945 121.903 119.950 0.014 0.000 2.149 262 F HA 0.518 5.045 4.527 0.000 0.000 0.294 262 F C 0.368 176.130 175.800 -0.063 0.000 1.095 262 F CA -0.178 57.815 58.000 -0.012 0.000 1.276 262 F CB 0.179 39.197 39.000 0.030 0.000 1.023 262 F HN 0.205 nan 8.300 nan 0.000 0.480 263 L N 0.687 121.856 121.223 -0.091 0.000 2.406 263 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 263 L C -0.470 176.354 176.870 -0.076 0.000 0.980 263 L CA 0.163 54.854 54.840 -0.248 0.000 0.831 263 L CB 1.357 43.342 42.059 -0.124 0.000 1.253 263 L HN 0.358 nan 8.230 nan 0.000 0.406 264 G N 3.229 111.948 108.800 -0.136 0.000 2.343 264 G HA2 0.074 4.034 3.960 -0.000 0.000 0.289 264 G HA3 0.074 4.034 3.960 -0.000 0.000 0.289 264 G C -1.767 173.087 174.900 -0.076 0.000 1.295 264 G CA -1.070 43.990 45.100 -0.066 0.000 0.869 264 G HN 0.466 nan 8.290 nan 0.000 0.522 265 K N 0.464 120.836 120.400 -0.047 0.000 2.412 265 K HA 0.406 4.726 4.320 -0.000 0.000 0.284 265 K C 1.264 177.835 176.600 -0.048 0.000 1.046 265 K CA 1.064 57.326 56.287 -0.041 0.000 0.999 265 K CB 0.852 33.335 32.500 -0.029 0.000 0.941 265 K HN 1.924 nan 8.250 nan 0.000 0.474 266 G N 2.616 111.381 108.800 -0.058 0.000 2.168 266 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 266 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 266 G C 0.356 175.208 174.900 -0.080 0.000 0.977 266 G CA 0.169 45.234 45.100 -0.059 0.000 0.659 266 G HN 0.405 nan 8.290 nan 0.000 0.533 267 M N -0.414 119.116 119.600 -0.117 0.000 1.960 267 M HA 0.342 4.822 4.480 -0.000 0.000 0.229 267 M C 2.097 178.260 176.300 -0.229 0.000 1.234 267 M CA 0.575 55.786 55.300 -0.148 0.000 0.952 267 M CB -1.054 31.459 32.600 -0.146 0.000 1.294 267 M HN 0.015 nan 8.290 nan 0.000 0.514 268 T N 0.605 114.991 114.554 -0.280 0.000 2.665 268 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 268 T C 0.803 175.212 174.700 -0.484 0.000 1.035 268 T CA 1.065 62.972 62.100 -0.321 0.000 1.151 268 T CB -0.187 68.517 68.868 -0.273 0.000 0.862 268 T HN 0.395 nan 8.240 nan 0.000 0.438 269 V N 2.953 122.394 119.914 -0.790 0.000 2.318 269 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 269 V C -0.322 175.397 176.094 -0.625 0.000 1.030 269 V CA -1.031 60.733 62.300 -0.894 0.000 0.844 269 V CB 1.082 32.080 31.823 -1.375 0.000 1.015 269 V HN 0.274 nan 8.190 nan 0.000 0.460 270 D N 4.001 124.144 120.400 -0.428 0.000 2.422 270 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 270 D C 1.519 177.754 176.300 -0.107 0.000 1.190 270 D CA -0.020 53.852 54.000 -0.213 0.000 0.905 270 D CB 1.456 42.178 40.800 -0.130 0.000 1.034 270 D HN 0.647 nan 8.370 nan 0.000 0.507 271 T N -0.283 114.233 114.554 -0.063 0.000 3.155 271 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 271 T C 1.610 176.379 174.700 0.116 0.000 1.160 271 T CA 0.835 63.012 62.100 0.128 0.000 1.075 271 T CB -0.267 68.671 68.868 0.117 0.000 0.921 271 T HN 0.251 nan 8.240 nan 0.000 0.533 272 S N -0.129 115.600 115.700 0.047 0.000 2.562 272 S HA 0.235 4.705 4.470 -0.000 0.000 0.221 272 S C 0.460 175.090 174.600 0.049 0.000 0.975 272 S CA -0.401 57.819 58.200 0.034 0.000 0.918 272 S CB -0.191 63.013 63.200 0.006 0.000 0.772 272 S HN 0.591 nan 8.310 nan 0.000 0.531 273 K N 0.862 121.314 120.400 0.086 0.000 2.444 273 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 273 K C -3.240 173.451 176.600 0.151 0.000 0.993 273 K CA -2.596 53.741 56.287 0.083 0.000 0.847 273 K CB 1.468 34.002 32.500 0.056 0.000 1.340 273 K HN -0.092 nan 8.250 nan 0.000 0.446 274 P HA 0.122 nan 4.420 nan 0.000 0.270 274 P C -1.179 176.202 177.300 0.134 0.000 1.223 274 P CA -0.072 63.037 63.100 0.015 0.000 0.785 274 P CB 0.275 31.956 31.700 -0.032 0.000 0.923 275 F N -2.732 117.178 119.950 -0.065 0.000 2.745 275 F HA 0.665 5.192 4.527 -0.000 0.000 0.316 275 F C -1.033 174.668 175.800 -0.165 0.000 1.155 275 F CA -0.971 56.974 58.000 -0.091 0.000 0.937 275 F CB 0.566 39.520 39.000 -0.076 0.000 1.361 275 F HN -0.014 nan 8.300 nan 0.000 0.472 276 T N 1.619 116.187 114.554 0.023 0.000 2.829 276 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 276 T C -1.001 173.570 174.700 -0.215 0.000 0.990 276 T CA -0.572 61.406 62.100 -0.203 0.000 1.028 276 T CB 1.655 70.433 68.868 -0.150 0.000 0.951 276 T HN 0.561 nan 8.240 nan 0.000 0.460 277 V N 3.828 123.366 119.914 -0.626 0.000 2.409 277 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 277 V C -0.278 175.457 176.094 -0.598 0.000 1.017 277 V CA -0.786 61.080 62.300 -0.724 0.000 0.841 277 V CB 1.592 32.682 31.823 -1.221 0.000 1.003 277 V HN 0.701 nan 8.190 nan 0.000 0.426 278 V N 3.965 123.564 119.914 -0.525 0.000 2.435 278 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 278 V C 0.216 176.099 176.094 -0.351 0.000 1.030 278 V CA -0.161 61.903 62.300 -0.394 0.000 0.881 278 V CB 2.024 33.502 31.823 -0.575 0.000 0.983 278 V HN 0.922 nan 8.190 nan 0.000 0.445 279 T N 5.178 119.625 114.554 -0.179 0.000 2.881 279 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 279 T C -0.722 173.777 174.700 -0.336 0.000 0.990 279 T CA -0.585 61.325 62.100 -0.315 0.000 0.976 279 T CB 1.298 70.044 68.868 -0.203 0.000 0.970 279 T HN 0.692 nan 8.240 nan 0.000 0.438 280 Q N 1.997 121.529 119.800 -0.446 0.000 2.337 280 Q HA 0.529 4.868 4.340 -0.000 0.000 0.266 280 Q C -1.219 174.524 176.000 -0.428 0.000 1.023 280 Q CA -0.693 54.950 55.803 -0.265 0.000 0.829 280 Q CB 2.041 30.722 28.738 -0.094 0.000 1.306 280 Q HN 0.591 nan 8.270 nan 0.000 0.449 281 F N 2.575 122.580 119.950 0.092 0.000 2.307 281 F HA 0.299 4.826 4.527 0.000 0.000 0.369 281 F C -0.625 175.224 175.800 0.082 0.000 1.076 281 F CA -0.733 57.325 58.000 0.096 0.000 1.149 281 F CB 0.542 39.604 39.000 0.103 0.000 1.410 281 F HN 0.277 nan 8.300 nan 0.000 0.481 282 L N 2.458 123.778 121.223 0.162 0.000 2.350 282 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 282 L C 0.684 177.630 176.870 0.127 0.000 1.099 282 L CA -0.103 54.811 54.840 0.122 0.000 0.808 282 L CB 1.239 43.343 42.059 0.075 0.000 1.149 282 L HN 0.558 nan 8.230 nan 0.000 0.442 283 T N -1.931 112.686 114.554 0.104 0.000 2.925 283 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 283 T C 1.130 175.872 174.700 0.069 0.000 1.021 283 T CA -0.685 61.469 62.100 0.089 0.000 1.042 283 T CB 1.040 69.955 68.868 0.078 0.000 1.037 283 T HN 0.639 nan 8.240 nan 0.000 0.481 284 N N 1.665 120.403 118.700 0.064 0.000 2.192 284 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 284 N C 0.613 176.149 175.510 0.043 0.000 1.013 284 N CA 1.880 54.962 53.050 0.053 0.000 0.863 284 N CB -0.495 38.021 38.487 0.049 0.000 0.990 284 N HN 0.861 nan 8.380 nan 0.000 0.430 285 D N -1.375 119.050 120.400 0.042 0.000 2.462 285 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 285 D C -0.352 175.970 176.300 0.036 0.000 1.173 285 D CA -0.588 53.433 54.000 0.035 0.000 0.831 285 D CB -0.609 40.209 40.800 0.030 0.000 1.001 285 D HN -0.029 nan 8.370 nan 0.000 0.499 286 N N 0.382 119.108 118.700 0.043 0.000 2.708 286 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 286 N C -0.426 175.109 175.510 0.042 0.000 1.097 286 N CA 1.609 54.685 53.050 0.044 0.000 0.710 286 N CB -2.038 36.470 38.487 0.037 0.000 1.032 286 N HN 0.713 nan 8.380 nan 0.000 0.551 287 T N -4.866 109.714 114.554 0.043 0.000 2.930 287 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 287 T C 1.200 175.927 174.700 0.045 0.000 1.052 287 T CA -0.096 62.028 62.100 0.039 0.000 1.017 287 T CB 1.878 70.764 68.868 0.031 0.000 1.137 287 T HN 0.062 nan 8.240 nan 0.000 0.511 288 S N -0.512 115.212 115.700 0.040 0.000 2.607 288 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 288 S C 1.581 176.199 174.600 0.030 0.000 0.969 288 S CA 0.776 59.000 58.200 0.040 0.000 0.927 288 S CB -1.078 62.143 63.200 0.036 0.000 0.772 288 S HN 1.032 nan 8.310 nan 0.000 0.533 289 T N -2.393 112.177 114.554 0.027 0.000 3.040 289 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 289 T C 1.058 175.774 174.700 0.026 0.000 1.058 289 T CA 0.148 62.261 62.100 0.022 0.000 0.988 289 T CB -0.103 68.775 68.868 0.017 0.000 0.993 289 T HN 0.376 nan 8.240 nan 0.000 0.519 290 G N 1.112 109.932 108.800 0.034 0.000 2.611 290 G HA2 0.429 4.389 3.960 -0.000 0.000 0.273 290 G HA3 0.429 4.389 3.960 -0.000 0.000 0.273 290 G C -0.537 174.389 174.900 0.044 0.000 1.305 290 G CA -0.490 44.633 45.100 0.038 0.000 1.010 290 G HN 0.304 nan 8.290 nan 0.000 0.509 291 T N 0.891 115.473 114.554 0.047 0.000 2.728 291 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 291 T C 0.332 175.077 174.700 0.075 0.000 0.940 291 T CA -0.324 61.808 62.100 0.053 0.000 1.013 291 T CB 1.151 70.046 68.868 0.046 0.000 0.912 291 T HN 0.411 nan 8.240 nan 0.000 0.484 292 L N 4.742 126.018 121.223 0.089 0.000 2.628 292 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 292 L C 1.200 178.150 176.870 0.133 0.000 1.209 292 L CA 0.967 55.886 54.840 0.131 0.000 0.930 292 L CB 0.275 42.428 42.059 0.156 0.000 1.183 292 L HN 0.762 nan 8.230 nan 0.000 0.492 293 S N 2.163 117.941 115.700 0.131 0.000 2.549 293 S HA 0.325 4.795 4.470 -0.000 0.000 0.225 293 S C 0.343 175.016 174.600 0.123 0.000 1.039 293 S CA -0.138 58.133 58.200 0.118 0.000 0.942 293 S CB 0.140 63.393 63.200 0.089 0.000 0.881 293 S HN 0.715 nan 8.310 nan 0.000 0.503 294 E N 0.087 120.362 120.200 0.125 0.000 2.378 294 E HA 0.502 4.852 4.350 -0.000 0.000 0.283 294 E C -2.031 174.621 176.600 0.087 0.000 0.979 294 E CA -0.644 55.814 56.400 0.096 0.000 0.795 294 E CB 1.707 31.440 29.700 0.055 0.000 1.221 294 E HN 0.330 nan 8.360 nan 0.000 0.428 295 I N 4.028 124.640 120.570 0.071 0.000 2.382 295 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 295 I C -0.039 176.050 176.117 -0.047 0.000 1.007 295 I CA -0.621 60.673 61.300 -0.009 0.000 1.142 295 I CB 1.357 39.436 38.000 0.131 0.000 1.289 295 I HN 0.272 nan 8.210 nan 0.000 0.453 296 R N 4.183 124.575 120.500 -0.180 0.000 2.598 296 R HA 0.706 5.046 4.340 -0.000 0.000 0.279 296 R C -0.469 175.604 176.300 -0.378 0.000 0.984 296 R CA -1.022 54.954 56.100 -0.206 0.000 0.999 296 R CB 1.830 32.042 30.300 -0.146 0.000 1.114 296 R HN 0.374 nan 8.270 nan 0.000 0.493 297 R N 2.433 122.684 120.500 -0.416 0.000 2.532 297 R HA 0.449 4.789 4.340 -0.000 0.000 0.297 297 R C -1.579 174.442 176.300 -0.464 0.000 0.984 297 R CA -0.314 55.431 56.100 -0.591 0.000 0.884 297 R CB 0.835 30.644 30.300 -0.817 0.000 1.182 297 R HN 0.604 nan 8.270 nan 0.000 0.442 298 I N 4.832 125.082 120.570 -0.533 0.000 2.545 298 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 298 I C -0.838 174.934 176.117 -0.576 0.000 1.040 298 I CA -1.045 60.000 61.300 -0.425 0.000 1.068 298 I CB 1.888 39.669 38.000 -0.366 0.000 1.251 298 I HN 0.567 nan 8.210 nan 0.000 0.424 299 Y N 5.354 125.578 120.300 -0.127 0.000 2.487 299 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 299 Y C -0.108 175.715 175.900 -0.130 0.000 1.076 299 Y CA -0.803 57.229 58.100 -0.112 0.000 1.115 299 Y CB 1.781 40.199 38.460 -0.070 0.000 1.235 299 Y HN 0.251 nan 8.280 nan 0.000 0.468 300 I N 2.150 122.751 120.570 0.053 0.000 2.533 300 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 300 I C -1.070 175.082 176.117 0.058 0.000 1.056 300 I CA -0.712 60.597 61.300 0.015 0.000 1.057 300 I CB 2.219 40.194 38.000 -0.041 0.000 1.240 300 I HN 0.525 nan 8.210 nan 0.000 0.423 301 Q N 4.753 124.572 119.800 0.032 0.000 2.284 301 Q HA 0.288 4.628 4.340 -0.000 0.000 0.269 301 Q C -0.300 175.707 176.000 0.011 0.000 1.026 301 Q CA -0.551 55.273 55.803 0.034 0.000 0.831 301 Q CB 1.539 30.273 28.738 -0.007 0.000 1.322 301 Q HN 0.638 nan 8.270 nan 0.000 0.419 302 N N 2.417 121.127 118.700 0.017 0.000 2.721 302 N HA -0.246 4.493 4.740 -0.000 0.000 0.249 302 N C 0.450 175.966 175.510 0.011 0.000 1.072 302 N CA 2.295 55.351 53.050 0.009 0.000 0.710 302 N CB -1.147 37.340 38.487 0.000 0.000 0.993 302 N HN 1.113 nan 8.380 nan 0.000 0.547 303 G N -1.171 107.639 108.800 0.017 0.000 2.184 303 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 303 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 303 G C 0.081 174.996 174.900 0.026 0.000 0.975 303 G CA 0.793 45.906 45.100 0.022 0.000 0.642 303 G HN 0.740 nan 8.290 nan 0.000 0.536 304 K N 0.841 121.253 120.400 0.019 0.000 2.258 304 K HA 0.523 4.843 4.320 -0.000 0.000 0.284 304 K C 0.398 177.017 176.600 0.031 0.000 1.051 304 K CA -0.612 55.688 56.287 0.022 0.000 0.923 304 K CB 0.941 33.446 32.500 0.009 0.000 1.046 304 K HN 0.000 nan 8.250 nan 0.000 0.474 305 V N 6.778 126.719 119.914 0.045 0.000 2.455 305 V HA 0.183 4.303 4.120 -0.000 0.000 0.273 305 V C 0.193 176.324 176.094 0.062 0.000 1.045 305 V CA -0.159 62.172 62.300 0.052 0.000 0.976 305 V CB 0.533 32.405 31.823 0.081 0.000 0.993 305 V HN 0.641 nan 8.190 nan 0.000 0.475 306 I N 5.362 125.983 120.570 0.085 0.000 2.411 306 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 306 I C 0.303 176.544 176.117 0.207 0.000 1.012 306 I CA -0.360 61.031 61.300 0.152 0.000 1.119 306 I CB 1.441 39.529 38.000 0.146 0.000 1.261 306 I HN 0.623 nan 8.210 nan 0.000 0.448 307 Q N 3.331 123.225 119.800 0.156 0.000 2.454 307 Q HA 0.117 4.457 4.340 -0.000 0.000 0.247 307 Q C 0.037 176.135 176.000 0.164 0.000 1.028 307 Q CA -0.419 55.448 55.803 0.107 0.000 0.910 307 Q CB 0.638 29.400 28.738 0.041 0.000 1.276 307 Q HN 0.441 nan 8.270 nan 0.000 0.489 308 N N 0.339 119.064 118.700 0.042 0.000 2.416 308 N HA -0.045 4.695 4.740 -0.000 0.000 0.246 308 N C -0.826 174.460 175.510 -0.374 0.000 1.260 308 N CA 0.124 53.131 53.050 -0.072 0.000 0.897 308 N CB 0.644 39.028 38.487 -0.171 0.000 1.110 308 N HN 0.584 nan 8.380 nan 0.000 0.439 309 S N 0.795 115.984 115.700 -0.852 0.000 2.585 309 S HA 0.214 4.684 4.470 -0.000 0.000 0.273 309 S C 0.283 174.796 174.600 -0.145 0.000 1.339 309 S CA -0.929 56.871 58.200 -0.667 0.000 1.028 309 S CB 0.993 63.617 63.200 -0.960 0.000 0.906 309 S HN 0.424 nan 8.310 nan 0.000 0.528 310 V N 1.896 121.777 119.914 -0.055 0.000 2.686 310 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 310 V C 0.702 176.858 176.094 0.104 0.000 1.057 310 V CA -0.301 62.033 62.300 0.057 0.000 1.012 310 V CB 0.741 32.576 31.823 0.020 0.000 1.006 310 V HN 1.282 nan 8.190 nan 0.000 0.477 311 A N 4.633 127.544 122.820 0.152 0.000 2.462 311 A HA 0.391 4.711 4.320 -0.000 0.000 0.243 311 A C 0.260 177.868 177.584 0.041 0.000 1.076 311 A CA 0.081 52.166 52.037 0.079 0.000 0.773 311 A CB -0.166 18.916 19.000 0.137 0.000 1.010 311 A HN 0.990 nan 8.150 nan 0.000 0.493 312 N N 1.499 120.206 118.700 0.012 0.000 2.726 312 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 312 N C -1.569 173.940 175.510 -0.002 0.000 1.530 312 N CA -0.223 52.828 53.050 0.001 0.000 0.772 312 N CB 0.171 38.652 38.487 -0.010 0.000 1.220 312 N HN 0.366 nan 8.380 nan 0.000 0.508 313 I N 1.770 122.337 120.570 -0.005 0.000 2.499 313 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 313 I C -2.271 173.827 176.117 -0.032 0.000 1.048 313 I CA -2.185 59.111 61.300 -0.006 0.000 1.062 313 I CB 1.770 39.757 38.000 -0.021 0.000 1.238 313 I HN 0.173 nan 8.210 nan 0.000 0.426 314 P HA 0.205 nan 4.420 nan 0.000 0.261 314 P C 0.874 178.141 177.300 -0.056 0.000 1.183 314 P CA 0.804 63.887 63.100 -0.030 0.000 0.761 314 P CB 0.517 32.208 31.700 -0.016 0.000 0.785 315 G N 1.315 110.080 108.800 -0.059 0.000 2.175 315 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 315 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 315 G C -0.143 174.689 174.900 -0.113 0.000 0.982 315 G CA -0.191 44.861 45.100 -0.081 0.000 0.641 315 G HN 0.544 nan 8.290 nan 0.000 0.527 316 V N 1.571 121.422 119.914 -0.104 0.000 2.483 316 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 316 V C -0.425 175.654 176.094 -0.024 0.000 1.027 316 V CA -1.268 60.964 62.300 -0.113 0.000 0.855 316 V CB 1.748 33.464 31.823 -0.177 0.000 0.995 316 V HN 0.228 nan 8.190 nan 0.000 0.424 317 D N 6.973 127.378 120.400 0.009 0.000 2.525 317 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 317 D C -1.997 174.347 176.300 0.072 0.000 1.137 317 D CA -0.872 53.152 54.000 0.040 0.000 0.868 317 D CB 0.810 41.643 40.800 0.055 0.000 1.180 317 D HN 0.338 nan 8.370 nan 0.000 0.465 318 P HA 0.010 nan 4.420 nan 0.000 0.237 318 P C -0.280 177.062 177.300 0.069 0.000 1.788 318 P CA -0.215 62.921 63.100 0.060 0.000 1.061 318 P CB -0.097 31.623 31.700 0.034 0.000 1.967 319 V N 0.335 120.313 119.914 0.106 0.000 3.096 319 V HA 0.653 4.773 4.120 -0.000 0.000 0.319 319 V C 0.686 176.835 176.094 0.091 0.000 1.103 319 V CA -0.826 61.521 62.300 0.078 0.000 1.016 319 V CB 2.087 33.956 31.823 0.077 0.000 1.090 319 V HN 0.290 nan 8.190 nan 0.000 0.449 320 N N 0.015 118.708 118.700 -0.012 0.000 2.299 320 N HA 0.216 4.956 4.740 -0.000 0.000 0.246 320 N C -0.229 175.081 175.510 -0.334 0.000 1.254 320 N CA 0.368 53.345 53.050 -0.121 0.000 0.879 320 N CB 0.278 38.693 38.487 -0.120 0.000 1.214 320 N HN 1.049 nan 8.380 nan 0.000 0.510 321 S N -0.536 114.996 115.700 -0.280 0.000 2.595 321 S HA 0.634 5.104 4.470 -0.000 0.000 0.281 321 S C -0.520 173.860 174.600 -0.368 0.000 1.117 321 S CA -0.934 57.105 58.200 -0.268 0.000 0.873 321 S CB 1.300 64.423 63.200 -0.129 0.000 1.108 321 S HN 0.104 nan 8.310 nan 0.000 0.477 322 I N 2.807 123.234 120.570 -0.238 0.000 2.352 322 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 322 I C 0.540 176.677 176.117 0.033 0.000 1.036 322 I CA 0.056 61.237 61.300 -0.198 0.000 1.336 322 I CB 1.120 39.106 38.000 -0.024 0.000 1.407 322 I HN 0.953 nan 8.210 nan 0.000 0.497 323 T N 0.140 114.784 114.554 0.150 0.000 2.887 323 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 323 T C 0.516 175.372 174.700 0.260 0.000 1.087 323 T CA -0.818 61.401 62.100 0.197 0.000 1.009 323 T CB 2.086 71.048 68.868 0.156 0.000 1.203 323 T HN 0.386 nan 8.240 nan 0.000 0.518 324 D N 0.430 120.973 120.400 0.239 0.000 2.123 324 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 324 D C 1.776 178.176 176.300 0.166 0.000 0.992 324 D CA 1.137 55.289 54.000 0.254 0.000 0.833 324 D CB -0.137 40.784 40.800 0.201 0.000 0.954 324 D HN 0.648 nan 8.370 nan 0.000 0.455 325 N N -0.100 118.682 118.700 0.137 0.000 2.142 325 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 325 N C 1.961 177.516 175.510 0.076 0.000 1.023 325 N CA 0.518 53.620 53.050 0.088 0.000 0.852 325 N CB -0.178 38.358 38.487 0.081 0.000 0.998 325 N HN 0.096 nan 8.380 nan 0.000 0.424 326 F N 1.954 121.900 119.950 -0.007 0.000 2.161 326 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 326 F C 2.473 178.209 175.800 -0.107 0.000 1.089 326 F CA 1.176 59.150 58.000 -0.044 0.000 1.282 326 F CB -0.634 38.365 39.000 -0.002 0.000 1.010 326 F HN 0.102 nan 8.300 nan 0.000 0.485 327 c N 0.749 119.259 118.600 -0.150 0.000 2.432 327 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 327 c C 3.208 177.117 174.090 -0.302 0.000 1.249 327 c CA 1.212 57.341 56.329 -0.335 0.000 1.725 327 c CB -1.813 40.534 42.510 -0.270 0.000 2.028 327 c HN 0.666 nan 8.230 nan 0.000 0.477 328 A N 0.078 122.813 122.820 -0.142 0.000 1.883 328 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 328 A C 2.105 179.562 177.584 -0.212 0.000 1.186 328 A CA 1.817 53.781 52.037 -0.122 0.000 0.624 328 A CB -0.680 18.290 19.000 -0.050 0.000 0.822 328 A HN 0.770 nan 8.150 nan 0.000 0.444 329 Q N -0.801 118.845 119.800 -0.256 0.000 2.050 329 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 329 Q C 2.317 178.033 176.000 -0.474 0.000 0.980 329 Q CA 1.815 57.435 55.803 -0.304 0.000 0.840 329 Q CB -0.265 28.325 28.738 -0.247 0.000 0.898 329 Q HN 0.973 nan 8.270 nan 0.000 0.424 330 Q N 0.488 119.847 119.800 -0.735 0.000 2.224 330 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 330 Q C 1.626 177.157 176.000 -0.780 0.000 0.970 330 Q CA 1.063 56.262 55.803 -1.006 0.000 0.865 330 Q CB 0.014 27.997 28.738 -1.258 0.000 0.922 330 Q HN -0.014 nan 8.270 nan 0.000 0.445 331 K N 0.385 120.520 120.400 -0.442 0.000 2.103 331 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 331 K C 2.101 178.592 176.600 -0.181 0.000 1.052 331 K CA 1.631 57.784 56.287 -0.223 0.000 0.945 331 K CB -0.513 31.881 32.500 -0.177 0.000 0.722 331 K HN 0.345 nan 8.250 nan 0.000 0.443 332 T N 1.385 115.810 114.554 -0.214 0.000 2.777 332 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 332 T C 1.942 176.556 174.700 -0.145 0.000 1.040 332 T CA 1.403 63.411 62.100 -0.154 0.000 1.141 332 T CB -0.181 68.599 68.868 -0.148 0.000 0.868 332 T HN 0.300 nan 8.240 nan 0.000 0.444 333 A N 1.144 123.815 122.820 -0.249 0.000 1.940 333 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 333 A C 1.688 179.268 177.584 -0.006 0.000 1.176 333 A CA 1.353 53.264 52.037 -0.210 0.000 0.631 333 A CB -0.740 18.028 19.000 -0.387 0.000 0.814 333 A HN 0.475 nan 8.150 nan 0.000 0.446 334 F N -0.779 119.114 119.950 -0.095 0.000 2.797 334 F HA 0.325 4.851 4.527 -0.000 0.000 0.302 334 F C 1.923 177.694 175.800 -0.049 0.000 1.130 334 F CA -0.144 57.817 58.000 -0.066 0.000 1.387 334 F CB -0.845 38.115 39.000 -0.066 0.000 1.107 334 F HN 0.375 nan 8.300 nan 0.000 0.577 335 G N 0.682 109.541 108.800 0.100 0.000 2.147 335 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 335 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 335 G C -0.348 174.569 174.900 0.029 0.000 1.005 335 G CA 0.040 45.164 45.100 0.039 0.000 0.713 335 G HN 0.261 nan 8.290 nan 0.000 0.515 336 D N 0.432 120.849 120.400 0.028 0.000 2.185 336 D HA 0.535 5.174 4.640 -0.000 0.000 0.247 336 D C 0.670 176.892 176.300 -0.130 0.000 1.027 336 D CA -0.019 53.987 54.000 0.010 0.000 0.861 336 D CB 1.316 42.169 40.800 0.089 0.000 1.202 336 D HN 0.031 nan 8.370 nan 0.000 0.453 337 T N 1.615 115.999 114.554 -0.283 0.000 2.926 337 T HA 0.026 4.375 4.350 -0.000 0.000 0.307 337 T C 0.812 175.144 174.700 -0.613 0.000 1.059 337 T CA -0.208 61.517 62.100 -0.626 0.000 1.122 337 T CB 0.284 68.428 68.868 -1.208 0.000 0.972 337 T HN 0.160 nan 8.240 nan 0.000 0.545 338 N N 1.622 120.056 118.700 -0.443 0.000 3.188 338 N HA 0.122 4.862 4.740 -0.000 0.000 0.279 338 N C 0.401 175.867 175.510 -0.073 0.000 1.213 338 N CA -0.511 52.438 53.050 -0.168 0.000 1.138 338 N CB -0.210 38.232 38.487 -0.074 0.000 1.417 338 N HN 0.673 nan 8.380 nan 0.000 0.526 339 W N 0.833 122.199 121.300 0.111 0.000 2.402 339 W HA -0.077 4.583 4.660 -0.000 0.000 0.286 339 W C 1.740 178.343 176.519 0.140 0.000 1.221 339 W CA -0.233 57.173 57.345 0.102 0.000 1.257 339 W CB -0.352 29.165 29.460 0.095 0.000 1.120 339 W HN 0.377 nan 8.180 nan 0.000 0.551 340 F N 1.752 121.828 119.950 0.210 0.000 2.065 340 F HA -0.318 4.209 4.527 0.000 0.000 0.298 340 F C 2.337 178.195 175.800 0.096 0.000 1.112 340 F CA 2.551 60.627 58.000 0.127 0.000 1.212 340 F CB -0.758 38.289 39.000 0.077 0.000 0.975 340 F HN -0.134 nan 8.300 nan 0.000 0.476 341 A N -0.425 122.508 122.820 0.189 0.000 1.930 341 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 341 A C 2.229 179.822 177.584 0.014 0.000 1.175 341 A CA 1.517 53.582 52.037 0.047 0.000 0.627 341 A CB -0.996 18.068 19.000 0.107 0.000 0.815 341 A HN 0.631 nan 8.150 nan 0.000 0.443 342 Q N -0.520 119.326 119.800 0.075 0.000 2.135 342 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 342 Q C 1.085 177.126 176.000 0.068 0.000 0.981 342 Q CA 1.483 57.343 55.803 0.095 0.000 0.856 342 Q CB 0.006 28.863 28.738 0.197 0.000 0.902 342 Q HN 0.361 nan 8.270 nan 0.000 0.425 343 K N -1.252 119.178 120.400 0.049 0.000 2.459 343 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 343 K C 1.025 177.585 176.600 -0.068 0.000 1.030 343 K CA 0.871 57.159 56.287 0.002 0.000 1.026 343 K CB 0.723 33.231 32.500 0.015 0.000 0.809 343 K HN 0.393 nan 8.250 nan 0.000 0.504 344 G N -0.387 108.346 108.800 -0.112 0.000 2.227 344 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.168 344 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.168 344 G C 0.642 175.408 174.900 -0.223 0.000 1.006 344 G CA 0.206 45.232 45.100 -0.124 0.000 0.684 344 G HN 0.540 nan 8.290 nan 0.000 0.489 345 G N 0.104 108.626 108.800 -0.463 0.000 2.594 345 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.297 345 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.297 345 G C 1.234 175.775 174.900 -0.599 0.000 1.273 345 G CA 0.658 45.246 45.100 -0.853 0.000 0.974 345 G HN 1.140 nan 8.290 nan 0.000 0.552 346 L N 0.525 121.651 121.223 -0.162 0.000 2.141 346 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 346 L C 2.970 179.859 176.870 0.031 0.000 1.094 346 L CA 1.964 56.854 54.840 0.084 0.000 0.763 346 L CB -0.446 41.760 42.059 0.246 0.000 0.908 346 L HN 0.729 nan 8.230 nan 0.000 0.437 347 K N 0.242 120.638 120.400 -0.006 0.000 2.009 347 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 347 K C 2.211 178.800 176.600 -0.019 0.000 1.049 347 K CA 1.859 58.147 56.287 0.001 0.000 0.929 347 K CB -0.006 32.492 32.500 -0.003 0.000 0.714 347 K HN 0.069 nan 8.250 nan 0.000 0.440 348 Q N 0.571 120.333 119.800 -0.063 0.000 2.079 348 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 348 Q C 2.008 177.983 176.000 -0.041 0.000 0.974 348 Q CA 1.842 57.609 55.803 -0.061 0.000 0.840 348 Q CB -0.209 28.472 28.738 -0.094 0.000 0.898 348 Q HN 0.361 nan 8.270 nan 0.000 0.430 349 M N -0.688 118.886 119.600 -0.043 0.000 2.080 349 M HA -0.023 4.457 4.480 -0.000 0.000 0.260 349 M C 1.846 178.163 176.300 0.030 0.000 1.068 349 M CA 2.301 57.617 55.300 0.028 0.000 1.109 349 M CB -0.899 31.771 32.600 0.116 0.000 1.342 349 M HN 0.259 nan 8.290 nan 0.000 0.405 350 G N -0.666 108.158 108.800 0.040 0.000 2.422 350 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 350 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 350 G C 1.367 176.269 174.900 0.003 0.000 1.146 350 G CA 0.973 46.094 45.100 0.036 0.000 0.769 350 G HN 0.640 nan 8.290 nan 0.000 0.547 351 E N 0.664 120.862 120.200 -0.003 0.000 2.150 351 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 351 E C 2.894 179.479 176.600 -0.025 0.000 0.985 351 E CA 0.627 57.019 56.400 -0.012 0.000 0.814 351 E CB -0.162 29.531 29.700 -0.012 0.000 0.752 351 E HN 0.423 nan 8.360 nan 0.000 0.466 352 A N 1.531 124.335 122.820 -0.026 0.000 1.902 352 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 352 A C 2.228 179.775 177.584 -0.062 0.000 1.181 352 A CA 1.020 53.034 52.037 -0.038 0.000 0.623 352 A CB -0.639 18.345 19.000 -0.027 0.000 0.818 352 A HN 0.122 nan 8.150 nan 0.000 0.443 353 L N -0.702 120.475 121.223 -0.076 0.000 2.046 353 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 353 L C 2.817 179.629 176.870 -0.098 0.000 1.077 353 L CA 1.162 55.923 54.840 -0.132 0.000 0.747 353 L CB -0.841 41.100 42.059 -0.195 0.000 0.896 353 L HN 0.491 nan 8.230 nan 0.000 0.432 354 G N -0.381 108.385 108.800 -0.057 0.000 2.432 354 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 354 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 354 G C 1.361 176.237 174.900 -0.039 0.000 1.135 354 G CA 0.534 45.611 45.100 -0.038 0.000 0.767 354 G HN 0.311 nan 8.290 nan 0.000 0.550 355 N N 0.896 119.571 118.700 -0.043 0.000 2.457 355 N HA 0.160 4.900 4.740 -0.000 0.000 0.180 355 N C 1.073 176.553 175.510 -0.049 0.000 1.050 355 N CA 1.040 54.066 53.050 -0.040 0.000 0.906 355 N CB 0.133 38.598 38.487 -0.038 0.000 0.968 355 N HN 0.512 nan 8.380 nan 0.000 0.445 356 G N 0.339 109.099 108.800 -0.066 0.000 2.906 356 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 356 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 356 G C -0.987 173.859 174.900 -0.091 0.000 1.170 356 G CA -0.718 44.335 45.100 -0.078 0.000 0.775 356 G HN 0.024 nan 8.290 nan 0.000 0.630 357 M N 0.843 120.372 119.600 -0.118 0.000 2.593 357 M HA 0.611 5.091 4.480 -0.000 0.000 0.290 357 M C -0.028 176.178 176.300 -0.157 0.000 1.244 357 M CA -1.128 54.090 55.300 -0.135 0.000 0.857 357 M CB 2.725 35.237 32.600 -0.148 0.000 1.738 357 M HN 0.423 nan 8.290 nan 0.000 0.461 358 V N 2.296 122.098 119.914 -0.186 0.000 2.472 358 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 358 V C -0.663 175.284 176.094 -0.246 0.000 1.037 358 V CA -0.797 61.365 62.300 -0.230 0.000 0.908 358 V CB 1.635 33.223 31.823 -0.391 0.000 0.985 358 V HN 0.619 nan 8.190 nan 0.000 0.454 359 L N 5.252 126.347 121.223 -0.214 0.000 2.281 359 L HA 0.707 5.047 4.340 -0.000 0.000 0.285 359 L C 0.335 177.079 176.870 -0.210 0.000 1.074 359 L CA 0.416 55.107 54.840 -0.247 0.000 0.817 359 L CB 0.643 42.584 42.059 -0.196 0.000 1.168 359 L HN 0.778 nan 8.230 nan 0.000 0.434 360 A N 5.901 128.489 122.820 -0.387 0.000 2.337 360 A HA 0.838 5.158 4.320 -0.000 0.000 0.329 360 A C -1.336 175.964 177.584 -0.472 0.000 1.146 360 A CA -0.560 51.202 52.037 -0.459 0.000 0.800 360 A CB 0.912 19.435 19.000 -0.794 0.000 1.220 360 A HN 0.622 nan 8.150 nan 0.000 0.472 361 L N 1.140 122.154 121.223 -0.349 0.000 2.386 361 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 361 L C 0.154 176.992 176.870 -0.054 0.000 0.993 361 L CA -0.100 54.601 54.840 -0.232 0.000 0.819 361 L CB 2.125 44.026 42.059 -0.264 0.000 1.294 361 L HN 0.694 nan 8.230 nan 0.000 0.414 362 S N 2.435 118.258 115.700 0.205 0.000 2.565 362 S HA 0.771 5.241 4.470 -0.000 0.000 0.269 362 S C -1.816 173.040 174.600 0.426 0.000 1.153 362 S CA -0.529 57.818 58.200 0.246 0.000 0.835 362 S CB 1.368 64.714 63.200 0.244 0.000 1.122 362 S HN 0.605 nan 8.310 nan 0.000 0.462 363 I N 4.400 125.189 120.570 0.365 0.000 2.498 363 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 363 I C -1.621 174.815 176.117 0.532 0.000 1.032 363 I CA -0.500 61.022 61.300 0.371 0.000 1.073 363 I CB 1.145 39.287 38.000 0.236 0.000 1.251 363 I HN 0.841 nan 8.210 nan 0.000 0.426 364 W N 5.842 127.261 121.300 0.199 0.000 3.066 364 W HA 0.496 5.157 4.660 0.000 0.000 0.330 364 W C -2.118 174.506 176.519 0.175 0.000 1.253 364 W CA -0.984 56.530 57.345 0.282 0.000 1.187 364 W CB 0.271 29.912 29.460 0.301 0.000 1.434 364 W HN 0.503 nan 8.180 nan 0.000 0.572 365 D N -0.167 120.495 120.400 0.438 0.000 2.414 365 D HA 0.431 5.071 4.640 -0.000 0.000 0.241 365 D C -1.370 175.148 176.300 0.364 0.000 1.008 365 D CA -0.463 53.626 54.000 0.148 0.000 1.001 365 D CB 1.834 42.736 40.800 0.169 0.000 1.277 365 D HN 0.159 nan 8.370 nan 0.000 0.538 366 D N -1.574 118.922 120.400 0.161 0.000 2.454 366 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 366 D C -0.137 176.272 176.300 0.182 0.000 1.129 366 D CA -0.434 53.773 54.000 0.344 0.000 0.877 366 D CB 0.493 41.460 40.800 0.279 0.000 1.082 366 D HN 0.378 nan 8.370 nan 0.000 0.537 367 H N 1.864 121.073 119.070 0.233 0.000 2.462 367 H HA 0.121 4.677 4.556 0.000 0.000 0.292 367 H C 1.748 177.159 175.328 0.138 0.000 1.049 367 H CA 1.491 57.631 56.048 0.154 0.000 1.334 367 H CB 0.477 30.312 29.762 0.121 0.000 1.404 367 H HN 0.465 nan 8.280 nan 0.000 0.544 368 A N 0.283 123.261 122.820 0.263 0.000 1.843 368 A HA 0.264 4.584 4.320 -0.000 0.000 0.213 368 A C 2.068 179.772 177.584 0.200 0.000 1.202 368 A CA 1.262 53.417 52.037 0.197 0.000 0.607 368 A CB -0.506 18.594 19.000 0.166 0.000 0.847 368 A HN 0.394 nan 8.150 nan 0.000 0.445 369 A N -1.747 121.217 122.820 0.239 0.000 2.508 369 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 369 A C 0.501 178.203 177.584 0.196 0.000 1.226 369 A CA 0.405 52.605 52.037 0.272 0.000 0.947 369 A CB -0.133 19.050 19.000 0.304 0.000 1.079 369 A HN 0.443 nan 8.150 nan 0.000 0.531 370 N N -1.851 116.925 118.700 0.127 0.000 2.713 370 N HA -0.276 4.464 4.740 -0.000 0.000 0.251 370 N C 0.513 175.959 175.510 -0.107 0.000 1.117 370 N CA 1.390 54.447 53.050 0.011 0.000 0.770 370 N CB -1.135 37.355 38.487 0.005 0.000 1.137 370 N HN 0.646 nan 8.380 nan 0.000 0.566 371 M N -2.196 117.326 119.600 -0.131 0.000 2.939 371 M HA -0.219 4.261 4.480 -0.000 0.000 0.194 371 M C 0.903 176.767 176.300 -0.725 0.000 0.617 371 M CA 0.764 55.733 55.300 -0.553 0.000 0.734 371 M CB -1.491 30.774 32.600 -0.559 0.000 2.637 371 M HN 0.337 nan 8.290 nan 0.000 0.316 372 L N -0.613 120.402 121.223 -0.347 0.000 2.127 372 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 372 L C 2.263 178.934 176.870 -0.331 0.000 1.089 372 L CA 2.057 56.757 54.840 -0.234 0.000 0.757 372 L CB -0.893 41.197 42.059 0.052 0.000 0.899 372 L HN 0.806 nan 8.230 nan 0.000 0.434 373 W N -0.103 120.953 121.300 -0.406 0.000 2.468 373 W HA -0.155 4.505 4.660 0.000 0.000 0.262 373 W C 1.769 178.160 176.519 -0.214 0.000 1.241 373 W CA 0.386 57.448 57.345 -0.472 0.000 1.232 373 W CB -0.583 28.396 29.460 -0.802 0.000 1.124 373 W HN 0.203 nan 8.180 nan 0.000 0.597 374 L N 2.171 122.703 121.223 -1.151 0.000 2.362 374 L HA 0.118 4.458 4.340 -0.000 0.000 0.204 374 L C 0.935 177.474 176.870 -0.552 0.000 1.060 374 L CA 2.204 56.462 54.840 -0.970 0.000 0.827 374 L CB -0.468 40.743 42.059 -1.413 0.000 1.027 374 L HN -0.080 nan 8.230 nan 0.000 0.474 375 D N -2.094 117.984 120.400 -0.537 0.000 2.620 375 D HA 0.310 4.950 4.640 -0.000 0.000 0.260 375 D C 0.356 176.449 176.300 -0.345 0.000 1.367 375 D CA 0.178 53.925 54.000 -0.422 0.000 0.805 375 D CB 0.298 40.855 40.800 -0.405 0.000 1.096 375 D HN 0.138 nan 8.370 nan 0.000 0.488 376 S N -1.030 114.510 115.700 -0.266 0.000 3.211 376 S HA 0.291 4.761 4.470 -0.000 0.000 0.320 376 S C -1.723 172.839 174.600 -0.063 0.000 1.225 376 S CA -0.769 57.332 58.200 -0.166 0.000 1.044 376 S CB 0.529 63.648 63.200 -0.136 0.000 1.410 376 S HN 0.020 nan 8.310 nan 0.000 0.640 377 D N 1.142 121.542 120.400 -0.000 0.000 2.225 377 D HA 0.475 5.115 4.640 -0.000 0.000 0.248 377 D C -1.420 174.977 176.300 0.161 0.000 1.096 377 D CA 0.383 54.414 54.000 0.052 0.000 0.863 377 D CB 1.248 42.062 40.800 0.024 0.000 1.156 377 D HN 0.434 nan 8.370 nan 0.000 0.450 378 Y N 1.542 121.838 120.300 -0.006 0.000 2.519 378 Y HA 0.244 4.794 4.550 -0.000 0.000 0.336 378 Y C -2.656 173.254 175.900 0.017 0.000 1.089 378 Y CA -1.878 56.240 58.100 0.031 0.000 1.025 378 Y CB 2.047 40.563 38.460 0.093 0.000 1.318 378 Y HN 0.187 nan 8.280 nan 0.000 0.452 379 P HA 0.068 nan 4.420 nan 0.000 0.270 379 P C 0.425 177.588 177.300 -0.229 0.000 1.227 379 P CA 0.396 63.111 63.100 -0.643 0.000 0.788 379 P CB 0.600 32.021 31.700 -0.465 0.000 0.926 380 T N -3.484 110.975 114.554 -0.159 0.000 3.160 380 T HA -0.061 4.289 4.350 -0.000 0.000 0.257 380 T C 0.678 175.352 174.700 -0.044 0.000 1.147 380 T CA 0.677 62.754 62.100 -0.037 0.000 1.064 380 T CB -0.680 68.193 68.868 0.009 0.000 0.949 380 T HN 0.456 nan 8.240 nan 0.000 0.526 381 D N -0.753 119.603 120.400 -0.073 0.000 2.431 381 D HA 0.156 4.795 4.640 -0.000 0.000 0.213 381 D C 0.450 176.722 176.300 -0.048 0.000 1.130 381 D CA -0.300 53.669 54.000 -0.051 0.000 0.834 381 D CB 0.222 40.991 40.800 -0.052 0.000 0.985 381 D HN 0.108 nan 8.370 nan 0.000 0.504 382 K N 0.860 121.226 120.400 -0.056 0.000 2.123 382 K HA 0.251 4.571 4.320 -0.000 0.000 0.248 382 K C -0.713 175.871 176.600 -0.027 0.000 0.969 382 K CA -0.693 55.569 56.287 -0.042 0.000 0.882 382 K CB 1.691 34.159 32.500 -0.053 0.000 1.080 382 K HN -0.052 nan 8.250 nan 0.000 0.441 383 D N 1.909 122.297 120.400 -0.019 0.000 2.371 383 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 383 D C -1.751 174.543 176.300 -0.011 0.000 1.193 383 D CA -1.741 52.252 54.000 -0.012 0.000 0.881 383 D CB 1.060 41.855 40.800 -0.008 0.000 1.143 383 D HN 0.044 nan 8.370 nan 0.000 0.473 384 P HA -0.099 nan 4.420 nan 0.000 0.226 384 P C 0.693 177.996 177.300 0.005 0.000 1.146 384 P CA 0.852 63.954 63.100 0.003 0.000 0.773 384 P CB 0.115 31.822 31.700 0.011 0.000 0.772 385 S N -2.237 113.464 115.700 0.002 0.000 2.517 385 S HA 0.334 4.804 4.470 -0.000 0.000 0.214 385 S C 1.068 175.669 174.600 0.000 0.000 0.991 385 S CA -0.263 57.938 58.200 0.003 0.000 0.906 385 S CB -0.498 62.704 63.200 0.002 0.000 0.789 385 S HN 0.081 nan 8.310 nan 0.000 0.513 386 A N 3.024 125.842 122.820 -0.004 0.000 2.425 386 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 386 A C -2.552 175.028 177.584 -0.005 0.000 1.084 386 A CA -1.507 50.530 52.037 0.001 0.000 0.781 386 A CB -0.456 18.543 19.000 -0.002 0.000 1.019 386 A HN 0.248 nan 8.150 nan 0.000 0.490 387 P HA 0.240 nan 4.420 nan 0.000 0.264 387 P C 1.080 178.322 177.300 -0.097 0.000 1.193 387 P CA 1.844 65.003 63.100 0.100 0.000 0.763 387 P CB 0.631 32.491 31.700 0.267 0.000 0.810 388 G N 1.375 109.838 108.800 -0.563 0.000 2.225 388 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 388 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 388 G C 0.998 175.570 174.900 -0.547 0.000 0.988 388 G CA 0.292 44.566 45.100 -1.377 0.000 0.625 388 G HN 0.405 nan 8.290 nan 0.000 0.527 389 V N 1.129 120.895 119.914 -0.247 0.000 2.323 389 V HA 0.345 4.465 4.120 -0.000 0.000 0.244 389 V C 2.118 178.188 176.094 -0.040 0.000 1.041 389 V CA 2.077 64.316 62.300 -0.102 0.000 1.025 389 V CB -0.505 31.287 31.823 -0.052 0.000 0.656 389 V HN 1.252 nan 8.190 nan 0.000 0.451 390 A N -0.001 122.807 122.820 -0.020 0.000 2.309 390 A HA 0.490 4.810 4.320 -0.000 0.000 0.290 390 A C 0.881 178.533 177.584 0.114 0.000 1.206 390 A CA -0.210 51.865 52.037 0.063 0.000 0.850 390 A CB 0.210 19.293 19.000 0.138 0.000 1.118 390 A HN 0.441 nan 8.150 nan 0.000 0.523 391 R N 1.622 122.136 120.500 0.023 0.000 2.419 391 R HA 0.373 4.713 4.340 -0.000 0.000 0.235 391 R C 0.879 176.995 176.300 -0.307 0.000 0.899 391 R CA 0.762 56.856 56.100 -0.009 0.000 1.048 391 R CB 1.106 31.372 30.300 -0.057 0.000 1.182 391 R HN 0.863 nan 8.270 nan 0.000 0.544 392 G N -1.243 107.179 108.800 -0.630 0.000 2.554 392 G HA2 0.190 4.150 3.960 -0.000 0.000 0.306 392 G HA3 0.190 4.150 3.960 -0.000 0.000 0.306 392 G C -0.282 174.088 174.900 -0.883 0.000 1.320 392 G CA -0.040 44.336 45.100 -1.207 0.000 0.800 392 G HN -0.037 nan 8.290 nan 0.000 0.481 393 T N -2.451 111.701 114.554 -0.670 0.000 3.134 393 T HA 0.264 4.614 4.350 -0.000 0.000 0.260 393 T C 0.687 175.269 174.700 -0.197 0.000 1.027 393 T CA -0.110 61.816 62.100 -0.290 0.000 0.913 393 T CB -0.839 67.935 68.868 -0.157 0.000 1.046 393 T HN 0.536 nan 8.240 nan 0.000 0.553 394 c N 2.978 121.439 118.600 -0.231 0.000 2.662 394 c HA 0.693 5.263 4.570 -0.000 0.000 0.420 394 c C 1.540 175.555 174.090 -0.126 0.000 1.314 394 c CA -0.972 55.252 56.329 -0.174 0.000 1.963 394 c CB -0.783 41.602 42.510 -0.208 0.000 2.686 394 c HN 0.796 nan 8.230 nan 0.000 0.609 395 A N 2.673 125.437 122.820 -0.093 0.000 2.483 395 A HA 0.318 4.638 4.320 -0.000 0.000 0.238 395 A C 1.479 179.028 177.584 -0.059 0.000 1.070 395 A CA 0.551 52.550 52.037 -0.063 0.000 0.770 395 A CB 0.132 19.103 19.000 -0.049 0.000 1.008 395 A HN 1.108 nan 8.150 nan 0.000 0.497 396 T N -1.421 113.111 114.554 -0.037 0.000 3.098 396 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 396 T C 1.198 175.889 174.700 -0.017 0.000 1.145 396 T CA 1.662 63.749 62.100 -0.021 0.000 1.092 396 T CB -0.743 68.122 68.868 -0.005 0.000 0.908 396 T HN 0.988 nan 8.240 nan 0.000 0.526 397 T N -0.594 113.946 114.554 -0.024 0.000 3.060 397 T HA 0.228 4.578 4.350 -0.000 0.000 0.249 397 T C 1.124 175.805 174.700 -0.031 0.000 1.079 397 T CA 0.062 62.151 62.100 -0.019 0.000 1.013 397 T CB -0.233 68.626 68.868 -0.016 0.000 0.975 397 T HN 0.566 nan 8.240 nan 0.000 0.518 398 S N 0.318 115.987 115.700 -0.051 0.000 2.634 398 S HA 0.537 5.007 4.470 -0.000 0.000 0.261 398 S C 1.563 176.116 174.600 -0.078 0.000 1.271 398 S CA 0.100 58.259 58.200 -0.068 0.000 0.985 398 S CB 0.379 63.523 63.200 -0.093 0.000 0.968 398 S HN 1.306 nan 8.310 nan 0.000 0.568 399 G N -0.961 107.784 108.800 -0.091 0.000 2.179 399 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 399 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 399 G C 0.201 175.054 174.900 -0.078 0.000 0.977 399 G CA 0.052 45.086 45.100 -0.110 0.000 0.641 399 G HN 2.076 nan 8.290 nan 0.000 0.533 400 V N -1.764 118.120 119.914 -0.050 0.000 2.485 400 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 400 V C -0.082 175.976 176.094 -0.059 0.000 1.022 400 V CA -0.681 61.592 62.300 -0.045 0.000 1.067 400 V CB 0.905 32.718 31.823 -0.017 0.000 0.967 400 V HN 0.049 nan 8.190 nan 0.000 0.479 401 P HA -0.211 nan 4.420 nan 0.000 0.216 401 P C 2.068 179.362 177.300 -0.010 0.000 1.157 401 P CA 2.466 65.472 63.100 -0.156 0.000 0.880 401 P CB -0.006 31.298 31.700 -0.661 0.000 0.791 402 S N -1.421 114.279 115.700 0.001 0.000 2.399 402 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 402 S C 1.669 176.288 174.600 0.032 0.000 1.022 402 S CA 1.606 59.826 58.200 0.034 0.000 0.983 402 S CB -1.244 61.979 63.200 0.038 0.000 0.803 402 S HN 0.083 nan 8.310 nan 0.000 0.480 403 D N 1.849 122.263 120.400 0.023 0.000 2.103 403 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 403 D C 2.438 178.769 176.300 0.051 0.000 0.978 403 D CA 1.623 55.639 54.000 0.026 0.000 0.829 403 D CB -0.784 40.022 40.800 0.009 0.000 0.981 403 D HN 0.511 nan 8.370 nan 0.000 0.464 404 V N 0.037 119.994 119.914 0.072 0.000 2.392 404 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 404 V C 1.879 178.134 176.094 0.267 0.000 1.059 404 V CA 1.676 64.064 62.300 0.148 0.000 1.051 404 V CB -0.975 30.924 31.823 0.127 0.000 0.658 404 V HN 0.042 nan 8.190 nan 0.000 0.455 405 E N 1.707 122.026 120.200 0.198 0.000 2.153 405 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 405 E C 2.357 178.964 176.600 0.012 0.000 0.988 405 E CA 1.704 58.117 56.400 0.023 0.000 0.811 405 E CB -0.217 29.448 29.700 -0.059 0.000 0.746 405 E HN 0.914 nan 8.360 nan 0.000 0.466 406 S N 0.022 115.745 115.700 0.038 0.000 2.456 406 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 406 S C 1.885 176.507 174.600 0.037 0.000 1.035 406 S CA 0.044 58.258 58.200 0.024 0.000 0.940 406 S CB 0.087 63.297 63.200 0.017 0.000 0.799 406 S HN 0.151 nan 8.310 nan 0.000 0.508 407 Q N 1.064 120.896 119.800 0.053 0.000 2.123 407 Q HA 0.116 4.456 4.340 -0.000 0.000 0.196 407 Q C 0.698 176.735 176.000 0.061 0.000 0.958 407 Q CA 1.294 57.125 55.803 0.047 0.000 0.841 407 Q CB 0.080 28.840 28.738 0.035 0.000 0.915 407 Q HN 0.637 nan 8.270 nan 0.000 0.455 408 V N -2.424 117.555 119.914 0.108 0.000 2.562 408 V HA 0.259 4.379 4.120 -0.000 0.000 0.274 408 V C -2.331 173.905 176.094 0.236 0.000 1.075 408 V CA -1.288 61.087 62.300 0.125 0.000 1.204 408 V CB 0.620 32.490 31.823 0.078 0.000 1.478 408 V HN -0.011 nan 8.190 nan 0.000 0.622 409 P HA -0.035 nan 4.420 nan 0.000 0.221 409 P C 0.815 178.218 177.300 0.171 0.000 1.150 409 P CA 1.120 64.304 63.100 0.140 0.000 0.800 409 P CB 0.080 31.791 31.700 0.018 0.000 0.787 410 N N -0.708 118.072 118.700 0.133 0.000 2.314 410 N HA 0.071 4.811 4.740 -0.000 0.000 0.200 410 N C 0.014 175.592 175.510 0.114 0.000 1.135 410 N CA -0.231 52.883 53.050 0.106 0.000 0.835 410 N CB -0.047 38.478 38.487 0.063 0.000 0.989 410 N HN -0.006 nan 8.380 nan 0.000 0.478 411 S N 1.309 117.100 115.700 0.152 0.000 2.566 411 S HA 0.017 4.486 4.470 -0.000 0.000 0.280 411 S C 0.218 174.876 174.600 0.096 0.000 1.343 411 S CA 0.065 58.314 58.200 0.082 0.000 1.036 411 S CB 0.562 63.768 63.200 0.010 0.000 0.866 411 S HN 0.351 nan 8.310 nan 0.000 0.526 412 Q N -0.597 119.221 119.800 0.031 0.000 2.575 412 Q HA 0.792 5.132 4.340 -0.000 0.000 0.290 412 Q C -1.771 174.208 176.000 -0.035 0.000 0.963 412 Q CA -1.003 54.817 55.803 0.028 0.000 0.783 412 Q CB 1.723 30.482 28.738 0.036 0.000 1.467 412 Q HN 0.430 nan 8.270 nan 0.000 0.402 413 V N 0.871 120.745 119.914 -0.067 0.000 2.823 413 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 413 V C -1.448 174.502 176.094 -0.240 0.000 1.072 413 V CA -0.616 61.563 62.300 -0.202 0.000 0.937 413 V CB 2.214 33.844 31.823 -0.322 0.000 1.013 413 V HN 0.692 nan 8.190 nan 0.000 0.430 414 V N 6.591 126.331 119.914 -0.290 0.000 2.409 414 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 414 V C -0.901 175.047 176.094 -0.243 0.000 1.020 414 V CA -0.467 61.720 62.300 -0.188 0.000 0.848 414 V CB 1.350 33.126 31.823 -0.078 0.000 0.990 414 V HN 0.696 nan 8.190 nan 0.000 0.430 415 F N 3.167 123.150 119.950 0.055 0.000 2.444 415 F HA 0.774 5.301 4.527 0.000 0.000 0.342 415 F C 0.621 176.458 175.800 0.062 0.000 1.121 415 F CA -0.198 57.845 58.000 0.072 0.000 0.997 415 F CB 2.145 41.171 39.000 0.043 0.000 1.130 415 F HN 0.619 nan 8.300 nan 0.000 0.454 416 S N 1.176 117.027 115.700 0.251 0.000 2.705 416 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 416 S C -0.475 174.191 174.600 0.111 0.000 1.174 416 S CA -1.112 57.169 58.200 0.136 0.000 0.823 416 S CB 1.339 64.579 63.200 0.067 0.000 1.162 416 S HN 0.584 nan 8.310 nan 0.000 0.487 417 N N 0.131 118.860 118.700 0.047 0.000 2.686 417 N HA -0.147 4.593 4.740 -0.000 0.000 0.261 417 N C -0.892 174.611 175.510 -0.012 0.000 1.001 417 N CA 0.508 53.559 53.050 0.002 0.000 0.764 417 N CB -1.571 36.905 38.487 -0.018 0.000 0.898 417 N HN 0.674 nan 8.380 nan 0.000 0.544 418 I N 0.827 121.394 120.570 -0.006 0.000 2.471 418 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 418 I C 0.659 176.638 176.117 -0.230 0.000 1.079 418 I CA 0.289 61.551 61.300 -0.063 0.000 1.398 418 I CB 0.518 38.554 38.000 0.059 0.000 1.403 418 I HN 0.103 nan 8.210 nan 0.000 0.530 419 K N 7.010 127.177 120.400 -0.389 0.000 2.502 419 K HA 0.701 5.021 4.320 -0.000 0.000 0.257 419 K C -1.360 174.973 176.600 -0.446 0.000 0.938 419 K CA -0.679 55.322 56.287 -0.476 0.000 0.819 419 K CB 2.627 34.964 32.500 -0.271 0.000 1.333 419 K HN 0.401 nan 8.250 nan 0.000 0.434 420 F N -1.533 118.325 119.950 -0.153 0.000 2.668 420 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 420 F C 0.046 175.859 175.800 0.020 0.000 1.117 420 F CA -0.772 57.201 58.000 -0.045 0.000 0.951 420 F CB 1.775 40.813 39.000 0.063 0.000 1.323 420 F HN 0.730 nan 8.300 nan 0.000 0.451 421 G N 0.158 109.118 108.800 0.267 0.000 2.373 421 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 421 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 421 G C -1.981 173.004 174.900 0.143 0.000 1.304 421 G CA -0.887 44.318 45.100 0.176 0.000 0.948 421 G HN 0.706 nan 8.290 nan 0.000 0.474 422 D N 0.438 120.891 120.400 0.089 0.000 2.449 422 D HA 0.229 4.869 4.640 -0.000 0.000 0.236 422 D C 0.922 177.268 176.300 0.078 0.000 1.149 422 D CA 0.380 54.424 54.000 0.074 0.000 0.878 422 D CB 0.726 41.548 40.800 0.037 0.000 1.198 422 D HN 0.425 nan 8.370 nan 0.000 0.446 423 I N 1.041 121.660 120.570 0.082 0.000 2.668 423 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 423 I C 1.682 177.817 176.117 0.030 0.000 1.168 423 I CA 0.744 62.094 61.300 0.084 0.000 1.424 423 I CB 0.210 38.258 38.000 0.080 0.000 1.377 423 I HN 0.693 nan 8.210 nan 0.000 0.560 424 G N 4.061 112.875 108.800 0.023 0.000 2.176 424 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 424 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 424 G C 0.844 175.585 174.900 -0.265 0.000 0.979 424 G CA 0.575 45.567 45.100 -0.180 0.000 0.641 424 G HN 0.741 nan 8.290 nan 0.000 0.530 425 S N -0.687 114.952 115.700 -0.102 0.000 2.523 425 S HA 0.189 4.659 4.470 -0.000 0.000 0.217 425 S C 1.970 176.534 174.600 -0.059 0.000 0.996 425 S CA 1.409 59.551 58.200 -0.096 0.000 0.921 425 S CB 0.070 63.244 63.200 -0.043 0.000 0.829 425 S HN 1.216 nan 8.310 nan 0.000 0.495 426 T N -0.340 114.235 114.554 0.034 0.000 3.100 426 T HA 0.365 4.715 4.350 -0.000 0.000 0.253 426 T C 0.176 174.976 174.700 0.167 0.000 1.118 426 T CA -0.325 61.819 62.100 0.074 0.000 1.058 426 T CB -0.728 68.188 68.868 0.080 0.000 0.953 426 T HN 0.578 nan 8.240 nan 0.000 0.515 427 F N 0.463 120.379 119.950 -0.057 0.000 2.664 427 F HA 0.845 5.372 4.527 -0.000 0.000 0.317 427 F C -0.818 174.958 175.800 -0.039 0.000 1.108 427 F CA -1.505 56.463 58.000 -0.053 0.000 0.957 427 F CB 1.310 40.275 39.000 -0.058 0.000 1.365 427 F HN 0.075 nan 8.300 nan 0.000 0.475 428 S N -0.069 115.564 115.700 -0.113 0.000 2.661 428 S HA 0.996 5.466 4.470 -0.000 0.000 0.285 428 S C -0.815 173.757 174.600 -0.047 0.000 1.138 428 S CA -0.374 57.707 58.200 -0.198 0.000 0.855 428 S CB 1.462 64.594 63.200 -0.113 0.000 1.136 428 S HN 1.651 nan 8.310 nan 0.000 0.484 429 G N -0.828 107.931 108.800 -0.069 0.000 2.660 429 G HA2 0.722 4.681 3.960 -0.000 0.000 0.294 429 G HA3 0.722 4.681 3.960 -0.000 0.000 0.294 429 G C -1.247 173.645 174.900 -0.014 0.000 1.369 429 G CA -0.586 44.512 45.100 -0.003 0.000 0.912 429 G HN 0.982 nan 8.290 nan 0.000 0.479 430 T N -1.307 113.249 114.554 0.003 0.000 2.886 430 T HA 0.633 4.983 4.350 -0.000 0.000 0.330 430 T C -0.049 174.654 174.700 0.005 0.000 1.488 430 T CA 0.189 62.287 62.100 -0.003 0.000 1.054 430 T CB 1.281 70.144 68.868 -0.008 0.000 1.348 430 T HN 1.386 nan 8.240 nan 0.000 0.489 431 S N 0.000 115.701 115.700 0.002 0.000 2.498 431 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 431 S CA 0.000 58.202 58.200 0.004 0.000 1.107 431 S CB 0.000 63.202 63.200 0.004 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517