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 1g0c_1_A DATA FIRST_RESID 223 DATA SEQUENCE PAGMQAVKSP SEAGALQLVE LNGQLTLAGE DGTPVQLRGM STHGLQWFGE DATA SEQUENCE IVNENAFVAL SNDWGSNMIR LAMYIGENGY ATNPEVKDLV YEGIELAFEH DATA SEQUENCE DMYVIVDWHV HAPGDPRADV YSGAYDFFEE IADHYKDHPK NHYIIWELAN DATA SEQUENCE EPSPNNNGGP GLTNDEKGWE AVKEYAEPIV EMLREKGDNM ILVGNPNWSQ DATA SEQUENCE RPDLSADNPI DAENIMYSVH FYTGSHGASH IGYPEGTPSS ERSNVMANVR DATA SEQUENCE YALDNGVAVF ATEWGTSQAN GDGGPYFDEA DVWLNFLNKH NISWANWSLT DATA SEQUENCE NKNEISGAFT PFELGRTDAT DLDPGANQVW APEELSLSGE YVRARIKGIE DATA SEQUENCE YTPIDRTK 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 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P C 0.000 177.303 177.300 0.005 0.000 1.155 223 P CA 0.000 63.104 63.100 0.006 0.000 0.800 223 P CB 0.000 31.703 31.700 0.006 0.000 0.726 224 A N -0.330 122.492 122.820 0.003 0.000 2.340 224 A HA 0.554 4.874 4.320 0.001 0.000 0.268 224 A C 0.930 178.515 177.584 0.001 0.000 1.100 224 A CA 0.627 52.665 52.037 0.001 0.000 0.803 224 A CB -0.334 18.666 19.000 0.001 0.000 1.043 224 A HN 1.469 nan 8.150 nan 0.000 0.488 225 G N 0.592 109.391 108.800 -0.002 0.000 2.136 225 G HA2 -0.170 3.790 3.960 0.001 0.000 0.242 225 G HA3 -0.170 3.790 3.960 0.001 0.000 0.242 225 G C 0.357 175.255 174.900 -0.004 0.000 0.989 225 G CA 0.498 45.596 45.100 -0.004 0.000 0.682 225 G HN 0.543 nan 8.290 nan 0.000 0.522 226 M N 0.445 120.043 119.600 -0.004 0.000 2.356 226 M HA 0.218 4.699 4.480 0.001 0.000 0.262 226 M C 1.979 178.273 176.300 -0.010 0.000 1.097 226 M CA 0.256 55.552 55.300 -0.006 0.000 0.991 226 M CB 0.226 32.825 32.600 -0.001 0.000 1.450 226 M HN 0.407 nan 8.290 nan 0.000 0.495 227 Q N 1.330 121.125 119.800 -0.010 0.000 2.197 227 Q HA -0.125 4.215 4.340 0.001 0.000 0.207 227 Q C 1.438 177.430 176.000 -0.013 0.000 0.984 227 Q CA 2.067 57.864 55.803 -0.010 0.000 0.869 227 Q CB 0.003 28.735 28.738 -0.010 0.000 0.906 227 Q HN 0.487 nan 8.270 nan 0.000 0.426 228 A N 0.053 122.861 122.820 -0.021 0.000 2.123 228 A HA 0.091 4.411 4.320 0.001 0.000 0.214 228 A C 1.162 178.727 177.584 -0.032 0.000 1.152 228 A CA 0.418 52.438 52.037 -0.028 0.000 0.728 228 A CB 0.223 19.200 19.000 -0.040 0.000 0.814 228 A HN 0.142 nan 8.150 nan 0.000 0.464 229 V N 2.357 122.251 119.914 -0.034 0.000 2.071 229 V HA 0.080 4.200 4.120 0.001 0.000 0.254 229 V C 0.009 176.096 176.094 -0.012 0.000 1.456 229 V CA -0.039 62.236 62.300 -0.042 0.000 1.383 229 V CB -0.931 30.856 31.823 -0.061 0.000 1.433 229 V HN 0.348 nan 8.190 nan 0.000 0.499 230 K N 1.265 121.671 120.400 0.010 0.000 2.118 230 K HA 0.504 4.824 4.320 0.001 0.000 0.267 230 K C 0.406 177.037 176.600 0.052 0.000 0.991 230 K CA -0.382 55.921 56.287 0.028 0.000 0.916 230 K CB 1.317 33.838 32.500 0.035 0.000 1.041 230 K HN 0.415 nan 8.250 nan 0.000 0.455 231 S N 2.996 118.698 115.700 0.003 0.000 2.593 231 S HA 0.059 4.530 4.470 0.001 0.000 0.269 231 S C -1.401 173.092 174.600 -0.179 0.000 1.334 231 S CA -1.223 56.932 58.200 -0.076 0.000 1.015 231 S CB 0.641 63.797 63.200 -0.074 0.000 0.912 231 S HN 0.528 nan 8.310 nan 0.000 0.541 232 P HA -0.129 nan 4.420 nan 0.000 0.219 232 P C 1.335 178.408 177.300 -0.378 0.000 1.146 232 P CA 1.228 63.767 63.100 -0.937 0.000 0.808 232 P CB -0.249 30.089 31.700 -2.270 0.000 0.779 233 S N -0.471 115.101 115.700 -0.213 0.000 2.402 233 S HA -0.167 4.303 4.470 0.001 0.000 0.229 233 S C 2.127 176.734 174.600 0.012 0.000 1.021 233 S CA 1.018 59.218 58.200 -0.000 0.000 0.974 233 S CB -0.854 62.362 63.200 0.027 0.000 0.800 233 S HN 0.268 nan 8.310 nan 0.000 0.484 234 E N 1.430 121.623 120.200 -0.012 0.000 2.079 234 E HA 0.180 4.530 4.350 0.001 0.000 0.191 234 E C 2.183 178.799 176.600 0.027 0.000 0.961 234 E CA 0.583 56.989 56.400 0.011 0.000 0.823 234 E CB -0.349 29.356 29.700 0.008 0.000 0.789 234 E HN 0.536 nan 8.360 nan 0.000 0.459 235 A N 0.963 123.812 122.820 0.048 0.000 1.930 235 A HA 0.152 4.472 4.320 0.001 0.000 0.217 235 A C 1.467 179.112 177.584 0.103 0.000 1.175 235 A CA 1.662 53.756 52.037 0.094 0.000 0.627 235 A CB -1.059 18.050 19.000 0.181 0.000 0.815 235 A HN 0.547 nan 8.150 nan 0.000 0.443 236 G N -1.567 107.305 108.800 0.119 0.000 2.553 236 G HA2 0.216 4.176 3.960 0.001 0.000 0.242 236 G HA3 0.216 4.176 3.960 0.001 0.000 0.242 236 G C 0.352 175.333 174.900 0.135 0.000 1.277 236 G CA -0.017 45.113 45.100 0.051 0.000 0.910 236 G HN 1.776 nan 8.290 nan 0.000 0.576 237 A N -0.285 122.509 122.820 -0.043 0.000 2.488 237 A HA 0.570 4.890 4.320 0.001 0.000 0.249 237 A C 0.877 178.514 177.584 0.087 0.000 1.083 237 A CA 0.287 52.367 52.037 0.072 0.000 0.768 237 A CB -0.107 18.889 19.000 -0.007 0.000 1.017 237 A HN 1.126 nan 8.150 nan 0.000 0.496 238 L N 2.168 123.450 121.223 0.099 0.000 2.436 238 L HA 0.445 4.786 4.340 0.001 0.000 0.265 238 L C 0.787 177.668 176.870 0.019 0.000 1.168 238 L CA -0.180 54.668 54.840 0.014 0.000 0.815 238 L CB 0.721 42.731 42.059 -0.082 0.000 1.109 238 L HN 1.015 nan 8.230 nan 0.000 0.462 239 Q N 1.727 121.531 119.800 0.007 0.000 2.685 239 Q HA 0.630 4.970 4.340 0.001 0.000 0.301 239 Q C -1.812 174.197 176.000 0.014 0.000 0.924 239 Q CA -1.042 54.771 55.803 0.016 0.000 0.755 239 Q CB 1.942 30.691 28.738 0.018 0.000 1.470 239 Q HN 0.441 nan 8.270 nan 0.000 0.434 240 L N 1.669 122.905 121.223 0.021 0.000 2.322 240 L HA 0.783 5.123 4.340 0.001 0.000 0.281 240 L C -0.412 176.470 176.870 0.021 0.000 1.014 240 L CA -1.144 53.711 54.840 0.024 0.000 0.815 240 L CB 1.873 43.953 42.059 0.035 0.000 1.247 240 L HN 0.629 nan 8.230 nan 0.000 0.421 241 V N -0.620 119.304 119.914 0.017 0.000 2.914 241 V HA 0.533 4.653 4.120 0.001 0.000 0.314 241 V C -0.445 175.658 176.094 0.015 0.000 1.084 241 V CA -0.971 61.338 62.300 0.014 0.000 0.963 241 V CB 1.951 33.779 31.823 0.008 0.000 1.025 241 V HN 0.725 nan 8.190 nan 0.000 0.432 242 E N 2.083 122.291 120.200 0.014 0.000 2.259 242 E HA 0.585 4.936 4.350 0.001 0.000 0.281 242 E C -1.061 175.544 176.600 0.007 0.000 1.037 242 E CA -0.216 56.192 56.400 0.013 0.000 0.854 242 E CB 1.751 31.458 29.700 0.012 0.000 1.051 242 E HN 0.618 nan 8.360 nan 0.000 0.409 243 L N 3.892 125.119 121.223 0.006 0.000 2.438 243 L HA 0.305 4.646 4.340 0.001 0.000 0.270 243 L C -0.864 176.008 176.870 0.003 0.000 0.972 243 L CA -0.438 54.403 54.840 0.001 0.000 0.831 243 L CB 1.346 43.403 42.059 -0.003 0.000 1.273 243 L HN 0.457 nan 8.230 nan 0.000 0.405 244 N N 3.630 122.330 118.700 0.001 0.000 2.721 244 N HA -0.205 4.535 4.740 0.001 0.000 0.249 244 N C 0.850 176.362 175.510 0.005 0.000 1.072 244 N CA 1.405 54.456 53.050 0.002 0.000 0.710 244 N CB -1.396 37.093 38.487 0.003 0.000 0.993 244 N HN 1.196 nan 8.380 nan 0.000 0.547 245 G N -1.079 107.723 108.800 0.003 0.000 2.179 245 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 245 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 245 G C -0.196 174.706 174.900 0.004 0.000 1.010 245 G CA 0.875 45.976 45.100 0.002 0.000 0.736 245 G HN 0.615 nan 8.290 nan 0.000 0.513 246 Q N -1.306 118.500 119.800 0.010 0.000 2.423 246 Q HA 0.671 5.012 4.340 0.001 0.000 0.278 246 Q C -0.236 175.778 176.000 0.023 0.000 1.097 246 Q CA -1.008 54.805 55.803 0.017 0.000 0.809 246 Q CB 2.114 30.865 28.738 0.022 0.000 1.391 246 Q HN 0.226 nan 8.270 nan 0.000 0.428 247 L N 1.147 122.391 121.223 0.035 0.000 2.290 247 L HA 0.457 4.797 4.340 0.001 0.000 0.284 247 L C -0.029 176.865 176.870 0.040 0.000 1.078 247 L CA 0.085 54.949 54.840 0.040 0.000 0.815 247 L CB 1.398 43.492 42.059 0.058 0.000 1.162 247 L HN 0.546 nan 8.230 nan 0.000 0.435 248 T N 3.398 117.968 114.554 0.027 0.000 2.906 248 T HA 0.402 4.752 4.350 0.001 0.000 0.295 248 T C -0.737 173.968 174.700 0.009 0.000 1.061 248 T CA -0.617 61.493 62.100 0.016 0.000 1.000 248 T CB 1.424 70.293 68.868 0.002 0.000 1.103 248 T HN 0.294 nan 8.240 nan 0.000 0.486 249 L N 3.745 124.968 121.223 -0.001 0.000 2.499 249 L HA 0.592 4.933 4.340 0.001 0.000 0.273 249 L C -0.054 176.799 176.870 -0.028 0.000 1.195 249 L CA 0.710 55.541 54.840 -0.014 0.000 0.882 249 L CB -0.131 41.906 42.059 -0.036 0.000 1.133 249 L HN 0.790 nan 8.230 nan 0.000 0.483 250 A N 3.499 126.306 122.820 -0.023 0.000 2.556 250 A HA 0.813 5.134 4.320 0.001 0.000 0.294 250 A C -0.133 177.443 177.584 -0.013 0.000 1.091 250 A CA -0.168 51.858 52.037 -0.018 0.000 0.704 250 A CB 0.850 19.846 19.000 -0.006 0.000 1.300 250 A HN 0.922 nan 8.150 nan 0.000 0.406 251 G N -0.931 107.868 108.800 -0.001 0.000 2.535 251 G HA2 0.419 4.379 3.960 0.001 0.000 0.282 251 G HA3 0.419 4.379 3.960 0.001 0.000 0.282 251 G C 0.499 175.409 174.900 0.016 0.000 1.350 251 G CA 0.240 45.353 45.100 0.022 0.000 1.039 251 G HN 0.853 nan 8.290 nan 0.000 0.509 252 E N -0.389 119.823 120.200 0.021 0.000 2.171 252 E HA -0.190 4.160 4.350 0.001 0.000 0.197 252 E C 1.605 178.206 176.600 0.003 0.000 0.997 252 E CA 1.514 57.917 56.400 0.005 0.000 0.810 252 E CB 0.129 29.823 29.700 -0.009 0.000 0.738 252 E HN 0.582 nan 8.360 nan 0.000 0.467 253 D N -1.727 118.676 120.400 0.005 0.000 2.328 253 D HA 0.028 4.669 4.640 0.001 0.000 0.226 253 D C 1.190 177.492 176.300 0.002 0.000 1.066 253 D CA 0.787 54.788 54.000 0.003 0.000 0.861 253 D CB 0.340 41.141 40.800 0.003 0.000 0.912 253 D HN 0.258 nan 8.370 nan 0.000 0.521 254 G N 0.255 109.057 108.800 0.003 0.000 2.199 254 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 254 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 254 G C 0.496 175.396 174.900 -0.001 0.000 0.982 254 G CA 0.510 45.611 45.100 0.002 0.000 0.632 254 G HN 0.755 nan 8.290 nan 0.000 0.529 255 T N -0.032 114.521 114.554 -0.002 0.000 2.909 255 T HA 0.588 4.938 4.350 0.001 0.000 0.289 255 T C -2.312 172.382 174.700 -0.011 0.000 1.005 255 T CA -1.559 60.538 62.100 -0.006 0.000 1.084 255 T CB 2.119 70.984 68.868 -0.005 0.000 0.975 255 T HN 0.062 nan 8.240 nan 0.000 0.509 256 P HA 0.255 nan 4.420 nan 0.000 0.264 256 P C -0.930 176.351 177.300 -0.032 0.000 1.183 256 P CA -0.256 62.828 63.100 -0.027 0.000 0.763 256 P CB 0.474 32.155 31.700 -0.032 0.000 0.807 257 V N 4.007 123.894 119.914 -0.045 0.000 2.656 257 V HA 0.414 4.534 4.120 0.001 0.000 0.307 257 V C -0.198 175.840 176.094 -0.094 0.000 1.051 257 V CA -0.408 61.859 62.300 -0.055 0.000 0.893 257 V CB 1.869 33.662 31.823 -0.050 0.000 0.999 257 V HN 0.464 nan 8.190 nan 0.000 0.426 258 Q N 3.750 123.487 119.800 -0.106 0.000 2.356 258 Q HA 0.684 5.024 4.340 0.001 0.000 0.270 258 Q C -1.935 173.951 176.000 -0.190 0.000 1.058 258 Q CA -0.682 55.023 55.803 -0.164 0.000 0.802 258 Q CB 2.210 30.863 28.738 -0.141 0.000 1.303 258 Q HN 0.705 nan 8.270 nan 0.000 0.444 259 L N 3.317 124.379 121.223 -0.267 0.000 2.317 259 L HA 0.684 5.025 4.340 0.001 0.000 0.281 259 L C -0.373 176.244 176.870 -0.423 0.000 1.024 259 L CA -0.808 53.896 54.840 -0.226 0.000 0.810 259 L CB 1.699 43.709 42.059 -0.082 0.000 1.240 259 L HN 0.544 nan 8.230 nan 0.000 0.427 260 R N 1.602 121.835 120.500 -0.446 0.000 2.621 260 R HA 0.832 5.173 4.340 0.001 0.000 0.284 260 R C -0.410 175.673 176.300 -0.362 0.000 0.998 260 R CA -0.716 54.892 56.100 -0.819 0.000 0.895 260 R CB 2.480 32.147 30.300 -1.055 0.000 1.195 260 R HN 0.878 nan 8.270 nan 0.000 0.450 261 G N 1.661 110.332 108.800 -0.216 0.000 2.427 261 G HA2 0.373 4.334 3.960 0.001 0.000 0.306 261 G HA3 0.373 4.334 3.960 0.001 0.000 0.306 261 G C -1.641 173.332 174.900 0.121 0.000 1.280 261 G CA -0.702 44.396 45.100 -0.004 0.000 0.837 261 G HN 0.176 nan 8.290 nan 0.000 0.482 262 M N 0.591 120.218 119.600 0.044 0.000 2.598 262 M HA 0.664 5.144 4.480 0.001 0.000 0.317 262 M C -0.014 176.285 176.300 -0.003 0.000 1.179 262 M CA -0.832 54.475 55.300 0.012 0.000 0.936 262 M CB 1.567 34.100 32.600 -0.112 0.000 1.713 262 M HN 0.547 nan 8.290 nan 0.000 0.460 263 S N 0.884 116.582 115.700 -0.004 0.000 2.525 263 S HA 0.577 5.047 4.470 0.001 0.000 0.290 263 S C 0.091 174.622 174.600 -0.114 0.000 1.152 263 S CA -0.494 57.722 58.200 0.026 0.000 1.072 263 S CB 0.812 64.127 63.200 0.193 0.000 1.027 263 S HN 0.764 nan 8.310 nan 0.000 0.500 264 T N 2.133 116.653 114.554 -0.056 0.000 2.766 264 T HA 0.271 4.622 4.350 0.001 0.000 0.295 264 T C 0.404 174.938 174.700 -0.276 0.000 1.024 264 T CA -0.051 62.005 62.100 -0.074 0.000 1.018 264 T CB 0.295 69.202 68.868 0.065 0.000 1.002 264 T HN 0.797 nan 8.240 nan 0.000 0.532 265 H N -0.166 118.693 119.070 -0.351 0.000 2.277 265 H HA 0.503 5.060 4.556 0.001 0.000 0.301 265 H C 1.301 176.697 175.328 0.113 0.000 1.655 265 H CA 0.573 56.371 56.048 -0.416 0.000 1.483 265 H CB -0.161 29.489 29.762 -0.188 0.000 1.741 265 H HN 0.979 nan 8.280 nan 0.000 0.712 266 G N 0.349 109.492 108.800 0.571 0.000 2.365 266 G HA2 0.100 4.061 3.960 0.001 0.000 0.249 266 G HA3 0.100 4.061 3.960 0.001 0.000 0.249 266 G C 0.678 175.648 174.900 0.116 0.000 1.288 266 G CA -0.340 44.914 45.100 0.258 0.000 0.887 266 G HN 0.627 nan 8.290 nan 0.000 0.524 267 L N 1.601 122.848 121.223 0.040 0.000 2.353 267 L HA -0.113 4.228 4.340 0.001 0.000 0.220 267 L C 2.910 179.733 176.870 -0.078 0.000 1.133 267 L CA 0.914 55.767 54.840 0.023 0.000 0.798 267 L CB -0.086 41.989 42.059 0.026 0.000 0.922 267 L HN 0.697 nan 8.230 nan 0.000 0.445 268 Q N -1.021 118.618 119.800 -0.269 0.000 2.451 268 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 268 Q C 1.319 177.134 176.000 -0.308 0.000 0.947 268 Q CA 0.852 56.445 55.803 -0.350 0.000 0.937 268 Q CB 0.052 28.460 28.738 -0.551 0.000 1.025 268 Q HN 0.528 nan 8.270 nan 0.000 0.511 269 W N -0.876 120.288 121.300 -0.226 0.000 2.968 269 W HA 0.326 4.987 4.660 0.001 0.000 0.253 269 W C 0.174 176.139 176.519 -0.923 0.000 1.150 269 W CA -0.361 56.657 57.345 -0.545 0.000 1.463 269 W CB 0.340 29.493 29.460 -0.511 0.000 0.906 269 W HN 0.000 nan 8.180 nan 0.000 0.650 270 F N 0.073 120.119 119.950 0.161 0.000 2.733 270 F HA 0.394 4.922 4.527 0.000 0.000 0.380 270 F C 1.579 177.415 175.800 0.059 0.000 1.324 270 F CA -0.300 57.743 58.000 0.072 0.000 1.178 270 F CB -0.051 38.964 39.000 0.025 0.000 1.093 270 F HN -0.178 nan 8.300 nan 0.000 0.512 271 G N 0.152 109.024 108.800 0.119 0.000 2.559 271 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 271 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 271 G C 1.540 176.495 174.900 0.092 0.000 1.126 271 G CA 0.680 45.836 45.100 0.094 0.000 0.778 271 G HN 0.425 nan 8.290 nan 0.000 0.543 272 E N 0.642 120.896 120.200 0.092 0.000 2.409 272 E HA -0.097 4.253 4.350 0.001 0.000 0.198 272 E C 2.071 178.731 176.600 0.100 0.000 1.024 272 E CA 0.274 56.719 56.400 0.074 0.000 0.861 272 E CB -0.308 29.429 29.700 0.062 0.000 0.788 272 E HN 0.427 nan 8.360 nan 0.000 0.521 273 I N 1.500 122.157 120.570 0.146 0.000 2.614 273 I HA -0.143 4.027 4.170 0.001 0.000 0.258 273 I C 0.574 176.863 176.117 0.287 0.000 1.189 273 I CA 0.482 61.900 61.300 0.197 0.000 1.462 273 I CB 0.236 38.353 38.000 0.195 0.000 1.092 273 I HN -0.188 nan 8.210 nan 0.000 0.442 274 V N 3.928 123.957 119.914 0.191 0.000 2.287 274 V HA 0.219 4.339 4.120 0.001 0.000 0.246 274 V C -0.446 175.589 176.094 -0.097 0.000 1.165 274 V CA -0.071 62.248 62.300 0.033 0.000 1.088 274 V CB -1.410 30.386 31.823 -0.046 0.000 1.242 274 V HN 0.675 nan 8.190 nan 0.000 0.497 275 N N 0.897 119.554 118.700 -0.071 0.000 2.494 275 N HA 0.334 5.074 4.740 0.001 0.000 0.270 275 N C 0.475 175.955 175.510 -0.049 0.000 1.285 275 N CA -0.897 52.112 53.050 -0.068 0.000 0.812 275 N CB 1.560 40.046 38.487 -0.003 0.000 1.557 275 N HN 0.080 nan 8.380 nan 0.000 0.487 276 E N 0.629 120.798 120.200 -0.051 0.000 2.049 276 E HA -0.237 4.114 4.350 0.001 0.000 0.198 276 E C 0.786 177.353 176.600 -0.055 0.000 1.007 276 E CA 2.082 58.477 56.400 -0.009 0.000 0.809 276 E CB -0.125 29.581 29.700 0.010 0.000 0.749 276 E HN 0.612 nan 8.360 nan 0.000 0.450 277 N N 0.005 118.655 118.700 -0.085 0.000 2.188 277 N HA -0.114 4.627 4.740 0.001 0.000 0.184 277 N C 1.621 176.993 175.510 -0.230 0.000 1.018 277 N CA 1.326 54.275 53.050 -0.168 0.000 0.858 277 N CB -0.555 37.816 38.487 -0.193 0.000 0.989 277 N HN 0.300 nan 8.380 nan 0.000 0.426 278 A N 0.580 123.321 122.820 -0.131 0.000 1.902 278 A HA -0.059 4.262 4.320 0.001 0.000 0.217 278 A C 2.088 179.710 177.584 0.064 0.000 1.181 278 A CA 0.986 52.982 52.037 -0.068 0.000 0.623 278 A CB -0.972 18.185 19.000 0.261 0.000 0.818 278 A HN 0.239 nan 8.150 nan 0.000 0.443 279 F N -0.467 119.413 119.950 -0.117 0.000 2.186 279 F HA -0.131 4.397 4.527 0.000 0.000 0.299 279 F C 2.387 178.053 175.800 -0.224 0.000 1.090 279 F CA 0.953 58.894 58.000 -0.098 0.000 1.307 279 F CB -0.048 38.957 39.000 0.009 0.000 1.019 279 F HN 0.037 nan 8.300 nan 0.000 0.489 280 V N -0.010 119.752 119.914 -0.252 0.000 2.295 280 V HA -0.333 3.788 4.120 0.001 0.000 0.246 280 V C 2.558 178.561 176.094 -0.152 0.000 1.049 280 V CA 1.833 63.932 62.300 -0.335 0.000 1.024 280 V CB -1.261 30.351 31.823 -0.352 0.000 0.648 280 V HN 0.363 nan 8.190 nan 0.000 0.447 281 A N -0.243 122.469 122.820 -0.180 0.000 1.908 281 A HA -0.192 4.128 4.320 0.001 0.000 0.218 281 A C 2.210 179.784 177.584 -0.018 0.000 1.181 281 A CA 2.005 53.970 52.037 -0.121 0.000 0.627 281 A CB -0.582 18.176 19.000 -0.403 0.000 0.818 281 A HN 0.516 nan 8.150 nan 0.000 0.445 282 L N -1.210 119.928 121.223 -0.142 0.000 2.156 282 L HA -0.088 4.252 4.340 0.001 0.000 0.208 282 L C 2.849 179.701 176.870 -0.031 0.000 1.095 282 L CA 1.275 55.977 54.840 -0.228 0.000 0.770 282 L CB -0.285 41.549 42.059 -0.374 0.000 0.914 282 L HN 0.453 nan 8.230 nan 0.000 0.439 283 S N -0.150 115.537 115.700 -0.022 0.000 2.362 283 S HA -0.078 4.392 4.470 0.001 0.000 0.221 283 S C 1.593 176.236 174.600 0.071 0.000 1.032 283 S CA 1.559 59.779 58.200 0.033 0.000 0.973 283 S CB -0.021 63.214 63.200 0.058 0.000 0.849 283 S HN 0.468 nan 8.310 nan 0.000 0.465 284 N N 0.636 119.379 118.700 0.070 0.000 2.324 284 N HA 0.083 4.823 4.740 0.001 0.000 0.192 284 N C 1.468 177.057 175.510 0.132 0.000 1.046 284 N CA 1.035 54.134 53.050 0.082 0.000 0.898 284 N CB -0.357 38.161 38.487 0.052 0.000 1.079 284 N HN 0.286 nan 8.380 nan 0.000 0.456 285 D N -0.560 119.947 120.400 0.178 0.000 2.117 285 D HA -0.136 4.504 4.640 0.001 0.000 0.197 285 D C 0.905 177.420 176.300 0.359 0.000 0.987 285 D CA 1.097 55.250 54.000 0.254 0.000 0.829 285 D CB 0.049 41.040 40.800 0.318 0.000 0.961 285 D HN 0.306 nan 8.370 nan 0.000 0.460 286 W N -0.016 121.337 121.300 0.090 0.000 3.003 286 W HA 0.380 5.040 4.660 0.000 0.000 0.257 286 W C 1.793 178.335 176.519 0.039 0.000 1.308 286 W CA 0.764 58.157 57.345 0.081 0.000 1.529 286 W CB -0.240 29.282 29.460 0.104 0.000 1.115 286 W HN 0.178 nan 8.180 nan 0.000 0.659 287 G N 0.180 109.119 108.800 0.232 0.000 2.148 287 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 287 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 287 G C 0.369 175.320 174.900 0.084 0.000 0.981 287 G CA 0.328 45.501 45.100 0.122 0.000 0.670 287 G HN 0.102 nan 8.290 nan 0.000 0.528 288 S N 0.900 116.661 115.700 0.101 0.000 2.549 288 S HA 0.362 4.833 4.470 0.001 0.000 0.283 288 S C 1.164 175.769 174.600 0.009 0.000 1.320 288 S CA 0.274 58.493 58.200 0.031 0.000 1.058 288 S CB 1.001 64.209 63.200 0.013 0.000 0.882 288 S HN 0.727 nan 8.310 nan 0.000 0.498 289 N N 1.769 120.466 118.700 -0.004 0.000 2.214 289 N HA 0.163 4.903 4.740 0.001 0.000 0.214 289 N C -0.198 175.364 175.510 0.087 0.000 1.132 289 N CA -0.145 52.919 53.050 0.024 0.000 0.856 289 N CB 0.244 38.755 38.487 0.040 0.000 1.020 289 N HN 0.520 nan 8.380 nan 0.000 0.509 290 M N 0.440 120.076 119.600 0.061 0.000 2.534 290 M HA 0.498 4.978 4.480 0.001 0.000 0.280 290 M C -2.182 174.139 176.300 0.036 0.000 1.217 290 M CA -0.651 54.714 55.300 0.108 0.000 0.893 290 M CB 2.407 35.102 32.600 0.158 0.000 1.730 290 M HN 0.009 nan 8.290 nan 0.000 0.483 291 I N 2.376 122.968 120.570 0.037 0.000 2.802 291 I HA 0.596 4.767 4.170 0.001 0.000 0.298 291 I C -1.456 174.690 176.117 0.048 0.000 1.176 291 I CA -0.599 60.684 61.300 -0.029 0.000 1.025 291 I CB 2.243 40.115 38.000 -0.212 0.000 1.243 291 I HN 0.900 nan 8.210 nan 0.000 0.424 292 R N 7.304 127.840 120.500 0.060 0.000 2.494 292 R HA 0.614 4.955 4.340 0.001 0.000 0.305 292 R C -1.956 174.414 176.300 0.116 0.000 0.959 292 R CA -0.674 55.490 56.100 0.107 0.000 0.864 292 R CB 1.306 31.696 30.300 0.150 0.000 1.159 292 R HN 0.650 nan 8.270 nan 0.000 0.446 293 L N 4.297 125.601 121.223 0.135 0.000 2.277 293 L HA 0.463 4.804 4.340 0.001 0.000 0.284 293 L C 0.068 177.026 176.870 0.146 0.000 1.028 293 L CA -0.804 54.119 54.840 0.139 0.000 0.835 293 L CB 1.657 43.794 42.059 0.130 0.000 1.215 293 L HN 0.704 nan 8.230 nan 0.000 0.425 294 A N 5.562 128.462 122.820 0.133 0.000 2.666 294 A HA 0.368 4.689 4.320 0.001 0.000 0.312 294 A C 0.064 177.663 177.584 0.026 0.000 1.471 294 A CA -0.234 51.859 52.037 0.094 0.000 1.134 294 A CB 0.071 19.107 19.000 0.060 0.000 1.129 294 A HN 0.807 nan 8.150 nan 0.000 0.539 295 M N 4.032 123.637 119.600 0.009 0.000 2.206 295 M HA 0.333 4.813 4.480 0.001 0.000 0.353 295 M C -1.259 174.953 176.300 -0.147 0.000 1.242 295 M CA -0.466 54.787 55.300 -0.079 0.000 1.179 295 M CB -0.098 32.391 32.600 -0.185 0.000 1.374 295 M HN 0.640 nan 8.290 nan 0.000 0.427 296 Y N 3.577 123.720 120.300 -0.261 0.000 2.550 296 Y HA -0.049 4.501 4.550 0.001 0.000 0.343 296 Y C 0.728 176.445 175.900 -0.305 0.000 1.245 296 Y CA 0.594 58.548 58.100 -0.243 0.000 1.462 296 Y CB 0.436 38.697 38.460 -0.331 0.000 1.340 296 Y HN 0.642 nan 8.280 nan 0.000 0.604 297 I N 0.256 120.770 120.570 -0.093 0.000 3.366 297 I HA 0.224 4.394 4.170 0.001 0.000 0.267 297 I C 1.588 177.675 176.117 -0.050 0.000 1.149 297 I CA 0.687 61.893 61.300 -0.156 0.000 1.436 297 I CB -0.690 37.108 38.000 -0.336 0.000 1.379 297 I HN 0.697 nan 8.210 nan 0.000 0.460 298 G N -0.262 108.541 108.800 0.005 0.000 2.489 298 G HA2 0.215 4.175 3.960 0.001 0.000 0.271 298 G HA3 0.215 4.175 3.960 0.001 0.000 0.271 298 G C -0.134 174.798 174.900 0.053 0.000 1.427 298 G CA -0.235 44.863 45.100 -0.003 0.000 1.057 298 G HN 0.409 nan 8.290 nan 0.000 0.532 299 E N -0.636 119.620 120.200 0.093 0.000 2.328 299 E HA -0.275 4.075 4.350 0.001 0.000 0.233 299 E C 0.218 176.782 176.600 -0.060 0.000 1.219 299 E CA 0.547 57.015 56.400 0.114 0.000 0.717 299 E CB -1.475 28.364 29.700 0.231 0.000 1.210 299 E HN 0.641 nan 8.360 nan 0.000 0.381 300 N N -2.938 115.732 118.700 -0.051 0.000 2.741 300 N HA -0.233 4.508 4.740 0.001 0.000 0.251 300 N C 0.588 175.974 175.510 -0.207 0.000 1.112 300 N CA 0.597 53.586 53.050 -0.100 0.000 0.750 300 N CB -0.882 37.583 38.487 -0.037 0.000 1.119 300 N HN 0.538 nan 8.380 nan 0.000 0.561 301 G N -0.356 108.319 108.800 -0.208 0.000 2.783 301 G HA2 0.078 4.039 3.960 0.001 0.000 0.182 301 G HA3 0.078 4.039 3.960 0.001 0.000 0.182 301 G C 0.536 175.397 174.900 -0.065 0.000 1.516 301 G CA 0.238 45.230 45.100 -0.180 0.000 1.079 301 G HN 0.236 nan 8.290 nan 0.000 0.573 302 Y N 1.193 121.382 120.300 -0.185 0.000 2.241 302 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 302 Y C 2.851 178.708 175.900 -0.072 0.000 1.166 302 Y CA 1.826 59.843 58.100 -0.138 0.000 1.203 302 Y CB -0.412 37.908 38.460 -0.234 0.000 0.977 302 Y HN 0.278 nan 8.280 nan 0.000 0.529 303 A N -0.972 121.777 122.820 -0.117 0.000 1.930 303 A HA -0.171 4.150 4.320 0.001 0.000 0.217 303 A C 2.254 179.742 177.584 -0.161 0.000 1.175 303 A CA 2.494 54.436 52.037 -0.157 0.000 0.627 303 A CB -1.141 17.809 19.000 -0.083 0.000 0.815 303 A HN 0.570 nan 8.150 nan 0.000 0.443 304 T N -3.583 110.899 114.554 -0.119 0.000 3.042 304 T HA 0.106 4.457 4.350 0.001 0.000 0.245 304 T C 0.618 175.263 174.700 -0.092 0.000 1.029 304 T CA 0.590 62.635 62.100 -0.093 0.000 1.120 304 T CB -0.199 68.631 68.868 -0.062 0.000 0.917 304 T HN 0.294 nan 8.240 nan 0.000 0.467 305 N N 2.569 121.215 118.700 -0.089 0.000 2.626 305 N HA 0.403 5.143 4.740 0.001 0.000 0.242 305 N C -2.470 173.013 175.510 -0.044 0.000 1.005 305 N CA -2.652 50.361 53.050 -0.063 0.000 0.905 305 N CB 1.840 40.297 38.487 -0.050 0.000 1.128 305 N HN -0.063 nan 8.380 nan 0.000 0.512 306 P HA -0.070 nan 4.420 nan 0.000 0.219 306 P C 0.445 177.844 177.300 0.166 0.000 1.146 306 P CA 0.960 64.033 63.100 -0.045 0.000 0.808 306 P CB 0.460 32.102 31.700 -0.096 0.000 0.779 307 E N -0.820 119.435 120.200 0.092 0.000 2.409 307 E HA -0.085 4.265 4.350 0.001 0.000 0.198 307 E C 1.854 178.523 176.600 0.116 0.000 1.024 307 E CA 0.260 56.721 56.400 0.101 0.000 0.861 307 E CB -1.289 28.440 29.700 0.048 0.000 0.788 307 E HN 0.035 nan 8.360 nan 0.000 0.521 308 V N 0.706 120.690 119.914 0.118 0.000 2.594 308 V HA -0.291 3.829 4.120 0.001 0.000 0.253 308 V C 2.151 178.322 176.094 0.128 0.000 1.069 308 V CA 1.867 64.219 62.300 0.086 0.000 1.082 308 V CB -0.197 31.651 31.823 0.042 0.000 0.680 308 V HN 0.223 nan 8.190 nan 0.000 0.469 309 K N -0.306 120.231 120.400 0.227 0.000 2.211 309 K HA -0.222 4.099 4.320 0.001 0.000 0.204 309 K C 1.618 178.372 176.600 0.257 0.000 1.047 309 K CA 1.855 58.284 56.287 0.236 0.000 0.935 309 K CB -0.191 32.539 32.500 0.384 0.000 0.728 309 K HN 0.533 nan 8.250 nan 0.000 0.452 310 D N 0.820 121.363 120.400 0.239 0.000 2.182 310 D HA -0.170 4.471 4.640 0.001 0.000 0.201 310 D C 1.777 178.174 176.300 0.162 0.000 0.986 310 D CA 0.961 55.093 54.000 0.220 0.000 0.847 310 D CB -0.049 40.821 40.800 0.116 0.000 0.942 310 D HN 0.294 nan 8.370 nan 0.000 0.467 311 L N 0.103 121.390 121.223 0.106 0.000 2.156 311 L HA -0.080 4.260 4.340 0.001 0.000 0.208 311 L C 2.440 179.340 176.870 0.050 0.000 1.095 311 L CA 0.291 55.167 54.840 0.060 0.000 0.770 311 L CB -0.187 41.901 42.059 0.050 0.000 0.914 311 L HN -0.072 nan 8.230 nan 0.000 0.439 312 V N -0.777 119.168 119.914 0.053 0.000 2.295 312 V HA -0.331 3.790 4.120 0.001 0.000 0.246 312 V C 2.224 178.274 176.094 -0.073 0.000 1.049 312 V CA 1.934 64.228 62.300 -0.009 0.000 1.024 312 V CB -0.665 31.149 31.823 -0.015 0.000 0.648 312 V HN 0.307 nan 8.190 nan 0.000 0.447 313 Y N 0.624 120.914 120.300 -0.017 0.000 2.097 313 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 313 Y C 2.656 178.490 175.900 -0.111 0.000 1.152 313 Y CA 2.051 60.115 58.100 -0.060 0.000 1.136 313 Y CB -0.228 38.187 38.460 -0.075 0.000 0.975 313 Y HN 0.287 nan 8.280 nan 0.000 0.498 314 E N -0.550 119.693 120.200 0.071 0.000 2.077 314 E HA -0.184 4.166 4.350 0.001 0.000 0.193 314 E C 2.488 178.980 176.600 -0.180 0.000 0.989 314 E CA 0.932 57.299 56.400 -0.054 0.000 0.800 314 E CB -0.478 29.186 29.700 -0.061 0.000 0.746 314 E HN 0.568 nan 8.360 nan 0.000 0.452 315 G N 1.201 109.901 108.800 -0.167 0.000 2.418 315 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 315 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 315 G C 1.594 176.414 174.900 -0.133 0.000 1.158 315 G CA 0.634 45.621 45.100 -0.188 0.000 0.771 315 G HN 0.121 nan 8.290 nan 0.000 0.545 316 I N 0.533 120.960 120.570 -0.238 0.000 2.179 316 I HA -0.133 4.038 4.170 0.001 0.000 0.242 316 I C 2.764 178.467 176.117 -0.689 0.000 1.088 316 I CA 1.027 62.003 61.300 -0.540 0.000 1.357 316 I CB -0.184 37.309 38.000 -0.845 0.000 1.051 316 I HN 0.107 nan 8.210 nan 0.000 0.409 317 E N 0.862 120.795 120.200 -0.445 0.000 2.097 317 E HA -0.214 4.136 4.350 0.001 0.000 0.196 317 E C 2.322 178.847 176.600 -0.126 0.000 1.000 317 E CA 1.339 57.584 56.400 -0.260 0.000 0.804 317 E CB -0.399 29.251 29.700 -0.082 0.000 0.740 317 E HN 0.521 nan 8.360 nan 0.000 0.454 318 L N 0.196 121.334 121.223 -0.142 0.000 2.156 318 L HA -0.085 4.256 4.340 0.001 0.000 0.208 318 L C 2.479 179.490 176.870 0.236 0.000 1.095 318 L CA 0.845 55.670 54.840 -0.025 0.000 0.770 318 L CB -0.397 41.474 42.059 -0.312 0.000 0.914 318 L HN 0.054 nan 8.230 nan 0.000 0.439 319 A N -0.131 122.846 122.820 0.261 0.000 1.898 319 A HA -0.168 4.153 4.320 0.001 0.000 0.216 319 A C 2.173 179.994 177.584 0.396 0.000 1.181 319 A CA 1.089 53.347 52.037 0.368 0.000 0.620 319 A CB -0.779 18.392 19.000 0.285 0.000 0.819 319 A HN 0.311 nan 8.150 nan 0.000 0.442 320 F N -0.225 119.747 119.950 0.038 0.000 2.091 320 F HA -0.260 4.268 4.527 0.001 0.000 0.299 320 F C 2.613 178.371 175.800 -0.071 0.000 1.103 320 F CA 1.574 59.491 58.000 -0.139 0.000 1.228 320 F CB -0.055 38.769 39.000 -0.294 0.000 0.984 320 F HN 0.402 nan 8.300 nan 0.000 0.477 321 E N -0.154 120.102 120.200 0.093 0.000 2.072 321 E HA -0.199 4.151 4.350 0.001 0.000 0.190 321 E C 0.908 177.361 176.600 -0.246 0.000 0.982 321 E CA 1.199 57.498 56.400 -0.169 0.000 0.803 321 E CB -0.083 29.379 29.700 -0.396 0.000 0.755 321 E HN 0.537 nan 8.360 nan 0.000 0.453 322 H N -0.287 118.894 119.070 0.185 0.000 2.507 322 H HA 0.131 4.687 4.556 0.001 0.000 0.294 322 H C -0.655 174.753 175.328 0.132 0.000 1.064 322 H CA 0.213 56.350 56.048 0.149 0.000 1.138 322 H CB 0.522 30.380 29.762 0.159 0.000 1.515 322 H HN 0.092 nan 8.280 nan 0.000 0.547 323 D N 1.180 121.720 120.400 0.234 0.000 2.760 323 D HA -0.182 4.458 4.640 0.001 0.000 0.244 323 D C -0.770 175.513 176.300 -0.029 0.000 1.123 323 D CA 0.641 54.717 54.000 0.127 0.000 0.719 323 D CB -0.888 39.955 40.800 0.073 0.000 1.045 323 D HN 0.433 nan 8.370 nan 0.000 0.426 324 M N 0.665 120.274 119.600 0.014 0.000 2.457 324 M HA 0.326 4.806 4.480 0.001 0.000 0.300 324 M C -0.267 175.978 176.300 -0.091 0.000 1.141 324 M CA -0.950 54.321 55.300 -0.048 0.000 0.901 324 M CB 1.803 34.440 32.600 0.061 0.000 1.687 324 M HN -0.088 nan 8.290 nan 0.000 0.449 325 Y N 0.788 121.038 120.300 -0.083 0.000 2.457 325 Y HA 0.322 4.872 4.550 0.001 0.000 0.341 325 Y C 0.186 176.107 175.900 0.034 0.000 1.240 325 Y CA -0.007 58.069 58.100 -0.040 0.000 1.437 325 Y CB 0.623 39.056 38.460 -0.046 0.000 1.328 325 Y HN 0.391 nan 8.280 nan 0.000 0.588 326 V N 5.417 125.447 119.914 0.193 0.000 2.525 326 V HA 0.440 4.560 4.120 0.001 0.000 0.299 326 V C -0.752 175.348 176.094 0.010 0.000 1.034 326 V CA -0.838 61.514 62.300 0.087 0.000 0.863 326 V CB 0.823 32.668 31.823 0.036 0.000 0.999 326 V HN 0.627 nan 8.190 nan 0.000 0.423 327 I N 7.271 127.859 120.570 0.030 0.000 2.337 327 I HA 0.288 4.458 4.170 0.001 0.000 0.291 327 I C -0.092 176.069 176.117 0.073 0.000 1.046 327 I CA -0.445 60.860 61.300 0.008 0.000 1.324 327 I CB 1.544 39.546 38.000 0.004 0.000 1.409 327 I HN 0.295 nan 8.210 nan 0.000 0.494 328 V N 5.824 125.803 119.914 0.108 0.000 2.368 328 V HA 0.086 4.206 4.120 0.001 0.000 0.266 328 V C -0.085 176.255 176.094 0.410 0.000 1.045 328 V CA -0.201 62.249 62.300 0.250 0.000 0.899 328 V CB 1.121 33.143 31.823 0.332 0.000 1.006 328 V HN 0.670 nan 8.190 nan 0.000 0.470 329 D N 4.989 125.590 120.400 0.334 0.000 2.349 329 D HA 0.113 4.753 4.640 0.001 0.000 0.232 329 D C -0.369 176.138 176.300 0.345 0.000 1.071 329 D CA -0.564 53.658 54.000 0.370 0.000 0.832 329 D CB 0.863 41.840 40.800 0.294 0.000 1.086 329 D HN 0.588 nan 8.370 nan 0.000 0.504 330 W N 6.071 127.524 121.300 0.255 0.000 2.581 330 W HA 0.116 4.776 4.660 0.001 0.000 0.359 330 W C -0.605 175.942 176.519 0.046 0.000 1.167 330 W CA -0.487 56.886 57.345 0.048 0.000 1.517 330 W CB 0.044 29.650 29.460 0.244 0.000 1.519 330 W HN 0.610 nan 8.180 nan 0.000 0.431 331 H N 4.405 123.303 119.070 -0.287 0.000 3.220 331 H HA 0.146 4.703 4.556 0.001 0.000 0.225 331 H C 0.154 175.256 175.328 -0.377 0.000 1.869 331 H CA 0.102 55.969 56.048 -0.302 0.000 1.428 331 H CB -0.340 29.176 29.762 -0.410 0.000 1.792 331 H HN 0.033 nan 8.280 nan 0.000 0.595 332 V N 3.834 123.506 119.914 -0.403 0.000 2.720 332 V HA -0.081 4.039 4.120 0.001 0.000 0.307 332 V C 1.002 176.988 176.094 -0.181 0.000 1.071 332 V CA 1.235 63.261 62.300 -0.456 0.000 1.199 332 V CB 0.597 32.078 31.823 -0.571 0.000 0.900 332 V HN 0.887 nan 8.190 nan 0.000 0.494 333 H N 3.133 122.167 119.070 -0.061 0.000 2.957 333 H HA 0.307 4.864 4.556 0.001 0.000 0.122 333 H C 0.152 175.575 175.328 0.159 0.000 1.223 333 H CA 0.531 56.584 56.048 0.008 0.000 1.153 333 H CB 0.881 30.620 29.762 -0.038 0.000 0.756 333 H HN 0.586 nan 8.280 nan 0.000 0.228 334 A N 4.229 127.309 122.820 0.433 0.000 2.293 334 A HA 0.530 4.850 4.320 0.001 0.000 0.312 334 A C -2.648 175.062 177.584 0.210 0.000 1.309 334 A CA -1.437 50.770 52.037 0.284 0.000 0.839 334 A CB 1.194 20.416 19.000 0.370 0.000 1.155 334 A HN 0.200 nan 8.150 nan 0.000 0.501 335 P HA 0.258 nan 4.420 nan 0.000 0.279 335 P C 0.776 178.181 177.300 0.175 0.000 1.276 335 P CA -0.028 63.147 63.100 0.124 0.000 0.801 335 P CB 1.211 32.947 31.700 0.059 0.000 1.127 336 G N -0.974 107.851 108.800 0.042 0.000 2.939 336 G HA2 -0.030 3.930 3.960 0.001 0.000 0.210 336 G HA3 -0.030 3.930 3.960 0.001 0.000 0.210 336 G C 0.276 175.138 174.900 -0.063 0.000 1.160 336 G CA 0.229 45.290 45.100 -0.065 0.000 0.770 336 G HN 0.468 nan 8.290 nan 0.000 0.543 337 D N 0.899 121.307 120.400 0.013 0.000 2.316 337 D HA 0.208 4.848 4.640 0.001 0.000 0.245 337 D C -1.112 175.205 176.300 0.029 0.000 1.171 337 D CA -2.434 51.562 54.000 -0.006 0.000 0.856 337 D CB 2.172 42.980 40.800 0.014 0.000 1.090 337 D HN 0.028 nan 8.370 nan 0.000 0.476 338 P HA -0.072 nan 4.420 nan 0.000 0.230 338 P C 0.713 177.881 177.300 -0.220 0.000 1.158 338 P CA 0.558 63.369 63.100 -0.482 0.000 0.769 338 P CB 0.370 31.464 31.700 -1.010 0.000 0.807 339 R N -0.262 120.237 120.500 -0.003 0.000 2.310 339 R HA 0.276 4.616 4.340 0.001 0.000 0.202 339 R C 1.148 177.554 176.300 0.176 0.000 0.933 339 R CA -0.146 56.037 56.100 0.139 0.000 1.054 339 R CB -0.228 30.137 30.300 0.109 0.000 0.985 339 R HN 0.111 nan 8.270 nan 0.000 0.489 340 A N 1.524 124.471 122.820 0.213 0.000 2.520 340 A HA -0.063 4.257 4.320 0.001 0.000 0.235 340 A C 0.472 178.118 177.584 0.103 0.000 1.065 340 A CA -0.182 51.931 52.037 0.126 0.000 0.764 340 A CB 0.291 19.328 19.000 0.062 0.000 1.002 340 A HN 0.111 nan 8.150 nan 0.000 0.502 341 D N 0.974 121.398 120.400 0.039 0.000 2.158 341 D HA -0.161 4.480 4.640 0.001 0.000 0.197 341 D C 1.855 178.166 176.300 0.018 0.000 0.995 341 D CA 1.621 55.644 54.000 0.039 0.000 0.846 341 D CB -0.332 40.476 40.800 0.014 0.000 0.941 341 D HN 0.332 nan 8.370 nan 0.000 0.456 342 V N 0.092 119.943 119.914 -0.105 0.000 2.568 342 V HA -0.242 3.878 4.120 0.001 0.000 0.253 342 V C 1.070 177.116 176.094 -0.079 0.000 1.072 342 V CA 1.472 63.668 62.300 -0.174 0.000 1.084 342 V CB -0.506 31.107 31.823 -0.349 0.000 0.676 342 V HN 0.285 nan 8.190 nan 0.000 0.469 343 Y N 0.045 120.480 120.300 0.226 0.000 2.495 343 Y HA 0.118 4.668 4.550 0.001 0.000 0.293 343 Y C 2.261 178.429 175.900 0.447 0.000 1.186 343 Y CA 0.266 58.639 58.100 0.455 0.000 1.266 343 Y CB -0.098 38.624 38.460 0.438 0.000 1.101 343 Y HN 0.422 nan 8.280 nan 0.000 0.517 344 S N -1.210 114.721 115.700 0.386 0.000 2.474 344 S HA -0.119 4.352 4.470 0.001 0.000 0.235 344 S C 2.012 176.785 174.600 0.289 0.000 0.997 344 S CA 0.911 59.283 58.200 0.285 0.000 0.949 344 S CB -0.466 62.840 63.200 0.177 0.000 0.766 344 S HN 0.504 nan 8.310 nan 0.000 0.517 345 G N 0.440 109.480 108.800 0.400 0.000 2.920 345 G HA2 0.391 4.351 3.960 0.001 0.000 0.208 345 G HA3 0.391 4.351 3.960 0.001 0.000 0.208 345 G C 1.341 176.332 174.900 0.152 0.000 1.159 345 G CA 0.304 45.640 45.100 0.393 0.000 0.784 345 G HN 0.663 nan 8.290 nan 0.000 0.535 346 A N 0.600 123.319 122.820 -0.167 0.000 1.883 346 A HA -0.142 4.179 4.320 0.001 0.000 0.217 346 A C 2.050 179.516 177.584 -0.196 0.000 1.186 346 A CA 1.644 53.168 52.037 -0.855 0.000 0.624 346 A CB -0.726 17.935 19.000 -0.566 0.000 0.822 346 A HN 0.479 nan 8.150 nan 0.000 0.444 347 Y N 0.854 121.097 120.300 -0.096 0.000 2.145 347 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 347 Y C 2.012 177.901 175.900 -0.017 0.000 1.145 347 Y CA 2.129 60.198 58.100 -0.052 0.000 1.148 347 Y CB -0.103 38.323 38.460 -0.058 0.000 0.981 347 Y HN 0.353 nan 8.280 nan 0.000 0.507 348 D N -0.207 120.359 120.400 0.277 0.000 2.144 348 D HA -0.205 4.436 4.640 0.001 0.000 0.199 348 D C 1.929 178.281 176.300 0.086 0.000 0.984 348 D CA 1.289 55.408 54.000 0.199 0.000 0.834 348 D CB -0.767 40.169 40.800 0.226 0.000 0.955 348 D HN 0.402 nan 8.370 nan 0.000 0.465 349 F N 0.909 120.805 119.950 -0.089 0.000 2.046 349 F HA -0.246 4.281 4.527 0.001 0.000 0.297 349 F C 2.041 177.636 175.800 -0.341 0.000 1.123 349 F CA 1.418 59.278 58.000 -0.233 0.000 1.199 349 F CB -0.590 38.145 39.000 -0.441 0.000 0.972 349 F HN -0.164 nan 8.300 nan 0.000 0.474 350 F N 0.918 120.641 119.950 -0.379 0.000 2.216 350 F HA -0.141 4.386 4.527 0.001 0.000 0.300 350 F C 2.620 178.027 175.800 -0.654 0.000 1.085 350 F CA 1.772 59.388 58.000 -0.641 0.000 1.326 350 F CB -0.966 37.665 39.000 -0.615 0.000 1.027 350 F HN 0.161 nan 8.300 nan 0.000 0.497 351 E N 0.301 120.309 120.200 -0.320 0.000 2.072 351 E HA -0.252 4.099 4.350 0.001 0.000 0.191 351 E C 2.243 178.753 176.600 -0.151 0.000 0.985 351 E CA 1.234 57.473 56.400 -0.268 0.000 0.801 351 E CB -0.146 29.433 29.700 -0.201 0.000 0.750 351 E HN 0.543 nan 8.360 nan 0.000 0.452 352 E N 0.239 120.360 120.200 -0.133 0.000 2.031 352 E HA -0.200 4.150 4.350 0.001 0.000 0.193 352 E C 2.135 178.728 176.600 -0.010 0.000 0.994 352 E CA 1.304 57.678 56.400 -0.043 0.000 0.800 352 E CB 0.002 29.688 29.700 -0.023 0.000 0.752 352 E HN 0.247 nan 8.360 nan 0.000 0.447 353 I N 1.378 121.838 120.570 -0.182 0.000 2.179 353 I HA -0.200 3.971 4.170 0.001 0.000 0.242 353 I C 2.691 179.008 176.117 0.333 0.000 1.088 353 I CA 1.340 62.641 61.300 0.001 0.000 1.357 353 I CB -1.807 36.083 38.000 -0.183 0.000 1.051 353 I HN 0.155 nan 8.210 nan 0.000 0.409 354 A N 0.593 123.498 122.820 0.142 0.000 1.940 354 A HA -0.223 4.097 4.320 0.001 0.000 0.219 354 A C 2.059 179.782 177.584 0.233 0.000 1.176 354 A CA 1.901 54.099 52.037 0.269 0.000 0.631 354 A CB -0.629 18.297 19.000 -0.123 0.000 0.814 354 A HN 0.380 nan 8.150 nan 0.000 0.446 355 D N -1.444 119.023 120.400 0.112 0.000 2.117 355 D HA -0.169 4.471 4.640 0.001 0.000 0.197 355 D C 1.793 178.153 176.300 0.100 0.000 0.987 355 D CA 1.407 55.462 54.000 0.091 0.000 0.829 355 D CB -0.445 40.385 40.800 0.049 0.000 0.961 355 D HN 0.657 nan 8.370 nan 0.000 0.460 356 H N -0.109 118.982 119.070 0.034 0.000 2.319 356 H HA -0.180 4.377 4.556 0.001 0.000 0.299 356 H C 1.250 176.472 175.328 -0.177 0.000 1.092 356 H CA 1.474 57.451 56.048 -0.119 0.000 1.302 356 H CB -0.139 29.511 29.762 -0.187 0.000 1.373 356 H HN 0.237 nan 8.280 nan 0.000 0.497 357 Y N 1.535 122.058 120.300 0.372 0.000 2.466 357 Y HA 0.038 4.588 4.550 0.000 0.000 0.272 357 Y C 2.426 178.480 175.900 0.257 0.000 1.169 357 Y CA 0.360 58.669 58.100 0.348 0.000 1.285 357 Y CB 0.168 38.852 38.460 0.373 0.000 1.078 357 Y HN 0.308 nan 8.280 nan 0.000 0.523 358 K N -0.301 120.281 120.400 0.304 0.000 2.152 358 K HA -0.173 4.147 4.320 0.001 0.000 0.206 358 K C 0.184 176.895 176.600 0.185 0.000 1.048 358 K CA 2.049 58.478 56.287 0.237 0.000 0.933 358 K CB -0.194 32.403 32.500 0.161 0.000 0.721 358 K HN 0.195 nan 8.250 nan 0.000 0.447 359 D N 0.086 120.570 120.400 0.141 0.000 2.340 359 D HA 0.003 4.643 4.640 0.001 0.000 0.217 359 D C -0.261 176.108 176.300 0.116 0.000 1.081 359 D CA -0.031 54.028 54.000 0.098 0.000 0.842 359 D CB -0.246 40.576 40.800 0.037 0.000 0.934 359 D HN 0.352 nan 8.370 nan 0.000 0.511 360 H N 2.203 121.331 119.070 0.096 0.000 2.815 360 H HA 0.035 4.592 4.556 0.001 0.000 0.350 360 H C -1.017 174.302 175.328 -0.016 0.000 1.080 360 H CA -0.992 55.099 56.048 0.071 0.000 1.433 360 H CB 1.441 31.348 29.762 0.242 0.000 1.432 360 H HN -0.183 nan 8.280 nan 0.000 0.592 361 P HA -0.151 nan 4.420 nan 0.000 0.220 361 P C 0.077 177.349 177.300 -0.046 0.000 1.148 361 P CA 1.419 64.524 63.100 0.008 0.000 0.803 361 P CB 0.290 31.955 31.700 -0.059 0.000 0.782 362 K N -0.087 120.145 120.400 -0.279 0.000 2.520 362 K HA 0.080 4.400 4.320 0.001 0.000 0.205 362 K C 1.677 177.662 176.600 -1.026 0.000 1.035 362 K CA -0.208 55.395 56.287 -1.139 0.000 1.188 362 K CB -0.431 30.765 32.500 -2.173 0.000 0.894 362 K HN 0.123 nan 8.250 nan 0.000 0.497 363 N N 1.851 120.386 118.700 -0.275 0.000 2.166 363 N HA -0.194 4.546 4.740 0.001 0.000 0.186 363 N C 1.593 177.116 175.510 0.022 0.000 1.019 363 N CA 1.014 54.069 53.050 0.007 0.000 0.856 363 N CB 0.059 38.674 38.487 0.213 0.000 0.993 363 N HN 0.464 nan 8.380 nan 0.000 0.426 364 H N -1.392 117.740 119.070 0.104 0.000 2.560 364 H HA -0.116 4.440 4.556 0.001 0.000 0.283 364 H C 0.914 176.433 175.328 0.317 0.000 1.028 364 H CA 0.532 56.689 56.048 0.182 0.000 1.221 364 H CB -0.956 28.914 29.762 0.179 0.000 1.363 364 H HN 0.509 nan 8.280 nan 0.000 0.594 365 Y N 1.144 121.279 120.300 -0.276 0.000 2.439 365 Y HA 0.099 4.650 4.550 0.000 0.000 0.292 365 Y C 1.351 177.306 175.900 0.091 0.000 1.130 365 Y CA -0.406 57.648 58.100 -0.076 0.000 1.254 365 Y CB 0.379 38.743 38.460 -0.160 0.000 1.000 365 Y HN 0.074 nan 8.280 nan 0.000 0.554 366 I N 1.489 122.109 120.570 0.084 0.000 2.474 366 I HA 0.070 4.241 4.170 0.001 0.000 0.287 366 I C -0.432 175.462 176.117 -0.372 0.000 1.048 366 I CA 0.156 61.308 61.300 -0.247 0.000 1.383 366 I CB 0.937 38.602 38.000 -0.558 0.000 1.412 366 I HN -0.016 nan 8.210 nan 0.000 0.531 367 I N 4.978 125.309 120.570 -0.398 0.000 2.498 367 I HA 0.266 4.436 4.170 0.001 0.000 0.290 367 I C -1.133 174.781 176.117 -0.338 0.000 1.032 367 I CA -0.493 60.604 61.300 -0.339 0.000 1.073 367 I CB 1.544 39.434 38.000 -0.184 0.000 1.251 367 I HN 0.489 nan 8.210 nan 0.000 0.426 368 W N 4.939 126.245 121.300 0.010 0.000 2.390 368 W HA 0.458 5.118 4.660 0.000 0.000 0.312 368 W C 0.167 176.680 176.519 -0.010 0.000 1.123 368 W CA -0.448 56.924 57.345 0.044 0.000 1.202 368 W CB 0.950 30.343 29.460 -0.111 0.000 1.251 368 W HN 0.380 nan 8.180 nan 0.000 0.511 369 E N 3.903 124.314 120.200 0.351 0.000 2.182 369 E HA 0.206 4.556 4.350 0.001 0.000 0.258 369 E C 0.245 177.055 176.600 0.350 0.000 0.879 369 E CA -0.310 56.224 56.400 0.223 0.000 0.754 369 E CB 0.906 30.715 29.700 0.182 0.000 1.162 369 E HN 0.633 nan 8.360 nan 0.000 0.419 370 L N 2.663 123.980 121.223 0.157 0.000 2.313 370 L HA 0.238 4.579 4.340 0.001 0.000 0.214 370 L C 0.763 177.909 176.870 0.460 0.000 1.119 370 L CA 0.539 55.490 54.840 0.185 0.000 0.809 370 L CB 0.043 42.067 42.059 -0.058 0.000 0.933 370 L HN 0.481 nan 8.230 nan 0.000 0.449 371 A N -0.077 122.927 122.820 0.306 0.000 2.686 371 A HA 0.216 4.536 4.320 0.001 0.000 0.299 371 A C 0.384 177.992 177.584 0.040 0.000 1.151 371 A CA -0.519 51.612 52.037 0.157 0.000 0.851 371 A CB 0.294 19.305 19.000 0.019 0.000 1.448 371 A HN 0.125 nan 8.150 nan 0.000 0.404 372 N N 2.192 120.887 118.700 -0.008 0.000 2.100 372 N HA -0.233 4.508 4.740 0.001 0.000 0.199 372 N C 0.324 175.776 175.510 -0.098 0.000 1.017 372 N CA 2.595 55.602 53.050 -0.072 0.000 0.890 372 N CB 0.039 38.265 38.487 -0.435 0.000 1.080 372 N HN 0.733 nan 8.380 nan 0.000 0.525 373 E N -0.372 119.740 120.200 -0.147 0.000 2.731 373 E HA 0.308 4.658 4.350 0.001 0.000 0.248 373 E C -2.593 173.903 176.600 -0.175 0.000 1.084 373 E CA -1.824 54.509 56.400 -0.112 0.000 0.776 373 E CB 2.001 31.732 29.700 0.052 0.000 1.404 373 E HN 0.352 nan 8.360 nan 0.000 0.395 374 P HA -0.096 nan 4.420 nan 0.000 0.262 374 P C -0.533 176.559 177.300 -0.346 0.000 1.182 374 P CA 0.554 63.535 63.100 -0.198 0.000 0.761 374 P CB 0.714 32.355 31.700 -0.097 0.000 0.795 375 S N 3.019 118.458 115.700 -0.435 0.000 2.661 375 S HA 0.511 4.981 4.470 0.001 0.000 0.268 375 S C -2.631 171.651 174.600 -0.530 0.000 1.162 375 S CA -1.071 56.649 58.200 -0.800 0.000 0.817 375 S CB 1.360 63.752 63.200 -1.345 0.000 1.141 375 S HN 0.169 nan 8.310 nan 0.000 0.477 376 P HA 0.045 nan 4.420 nan 0.000 0.245 376 P C -0.085 177.141 177.300 -0.123 0.000 1.212 376 P CA 0.060 63.009 63.100 -0.253 0.000 0.774 376 P CB -0.492 31.092 31.700 -0.193 0.000 0.999 377 N N 2.513 121.143 118.700 -0.117 0.000 2.359 377 N HA -0.101 4.639 4.740 0.001 0.000 0.261 377 N C 0.360 175.876 175.510 0.009 0.000 1.267 377 N CA 0.526 53.582 53.050 0.010 0.000 0.864 377 N CB -0.082 38.418 38.487 0.021 0.000 1.063 377 N HN 0.230 nan 8.380 nan 0.000 0.474 378 N N 1.337 120.055 118.700 0.031 0.000 2.282 378 N HA -0.013 4.727 4.740 0.001 0.000 0.240 378 N C -0.752 174.781 175.510 0.038 0.000 1.182 378 N CA -0.725 52.340 53.050 0.026 0.000 0.874 378 N CB 0.091 38.588 38.487 0.017 0.000 1.126 378 N HN 0.258 nan 8.380 nan 0.000 0.516 379 N N 1.206 119.941 118.700 0.058 0.000 2.448 379 N HA 0.242 4.982 4.740 0.001 0.000 0.250 379 N C 0.823 176.367 175.510 0.056 0.000 1.136 379 N CA 0.943 54.034 53.050 0.069 0.000 0.953 379 N CB 0.112 38.663 38.487 0.107 0.000 1.251 379 N HN 0.500 nan 8.380 nan 0.000 0.502 380 G N 1.198 110.015 108.800 0.028 0.000 2.148 380 G HA2 0.107 4.067 3.960 0.001 0.000 0.203 380 G HA3 0.107 4.067 3.960 0.001 0.000 0.203 380 G C 0.364 175.246 174.900 -0.030 0.000 0.993 380 G CA -0.036 45.062 45.100 -0.003 0.000 0.661 380 G HN 1.198 nan 8.290 nan 0.000 0.518 381 G N -1.395 107.399 108.800 -0.010 0.000 2.356 381 G HA2 0.551 4.511 3.960 0.001 0.000 0.288 381 G HA3 0.551 4.511 3.960 0.001 0.000 0.288 381 G C -3.240 171.664 174.900 0.006 0.000 1.302 381 G CA 0.124 45.217 45.100 -0.011 0.000 0.887 381 G HN 0.490 nan 8.290 nan 0.000 0.521 382 P HA 0.475 nan 4.420 nan 0.000 0.272 382 P C 0.488 177.790 177.300 0.004 0.000 1.223 382 P CA 0.542 63.647 63.100 0.007 0.000 0.784 382 P CB 1.176 32.881 31.700 0.008 0.000 0.923 383 G N 1.070 109.859 108.800 -0.019 0.000 2.601 383 G HA2 0.700 4.660 3.960 0.001 0.000 0.317 383 G HA3 0.700 4.660 3.960 0.001 0.000 0.317 383 G C -1.255 173.604 174.900 -0.068 0.000 1.246 383 G CA -0.778 44.290 45.100 -0.055 0.000 1.012 383 G HN 0.381 nan 8.290 nan 0.000 0.494 384 L N -0.188 120.968 121.223 -0.112 0.000 2.319 384 L HA 0.514 4.855 4.340 0.001 0.000 0.267 384 L C 0.726 177.526 176.870 -0.116 0.000 1.011 384 L CA -0.986 53.794 54.840 -0.101 0.000 0.818 384 L CB 2.468 44.463 42.059 -0.108 0.000 1.316 384 L HN 0.712 nan 8.230 nan 0.000 0.432 385 T N -2.563 111.945 114.554 -0.077 0.000 2.899 385 T HA 0.124 4.474 4.350 0.001 0.000 0.284 385 T C 0.098 174.755 174.700 -0.072 0.000 1.004 385 T CA -0.718 61.341 62.100 -0.069 0.000 1.043 385 T CB 0.888 69.732 68.868 -0.039 0.000 1.013 385 T HN 0.629 nan 8.240 nan 0.000 0.518 386 N N 1.963 120.622 118.700 -0.067 0.000 3.124 386 N HA 0.215 4.956 4.740 0.001 0.000 0.284 386 N C -1.130 174.358 175.510 -0.036 0.000 1.209 386 N CA -0.464 52.551 53.050 -0.058 0.000 1.149 386 N CB -0.232 38.226 38.487 -0.049 0.000 1.434 386 N HN 0.773 nan 8.380 nan 0.000 0.529 387 D N -0.957 119.433 120.400 -0.016 0.000 3.010 387 D HA 0.035 4.675 4.640 0.001 0.000 0.353 387 D C 0.414 176.738 176.300 0.040 0.000 1.415 387 D CA -0.541 53.454 54.000 -0.010 0.000 0.864 387 D CB 0.277 41.068 40.800 -0.016 0.000 1.445 387 D HN -0.139 nan 8.370 nan 0.000 0.516 388 E N -0.257 119.967 120.200 0.041 0.000 2.085 388 E HA -0.093 4.257 4.350 0.001 0.000 0.194 388 E C 1.457 178.109 176.600 0.086 0.000 0.994 388 E CA 1.488 57.946 56.400 0.096 0.000 0.801 388 E CB -0.078 29.659 29.700 0.063 0.000 0.743 388 E HN 0.313 nan 8.360 nan 0.000 0.453 389 K N -0.215 120.206 120.400 0.034 0.000 2.044 389 K HA -0.109 4.211 4.320 0.001 0.000 0.210 389 K C 1.986 178.589 176.600 0.005 0.000 1.049 389 K CA 1.519 57.810 56.287 0.007 0.000 0.927 389 K CB -0.844 31.653 32.500 -0.005 0.000 0.713 389 K HN 0.257 nan 8.250 nan 0.000 0.443 390 G N -0.047 108.766 108.800 0.023 0.000 2.421 390 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 390 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 390 G C 1.361 176.308 174.900 0.079 0.000 1.171 390 G CA 0.761 45.873 45.100 0.021 0.000 0.775 390 G HN 0.526 nan 8.290 nan 0.000 0.543 391 W N 1.446 122.718 121.300 -0.046 0.000 2.358 391 W HA -0.081 4.579 4.660 0.000 0.000 0.303 391 W C 2.147 178.662 176.519 -0.006 0.000 1.208 391 W CA 1.370 58.697 57.345 -0.031 0.000 1.274 391 W CB 0.078 29.510 29.460 -0.047 0.000 1.138 391 W HN 0.366 nan 8.180 nan 0.000 0.515 392 E N 0.469 120.508 120.200 -0.269 0.000 2.204 392 E HA -0.171 4.179 4.350 0.001 0.000 0.195 392 E C 2.382 178.808 176.600 -0.289 0.000 0.990 392 E CA 1.264 57.449 56.400 -0.358 0.000 0.821 392 E CB -0.356 29.259 29.700 -0.143 0.000 0.750 392 E HN 0.284 nan 8.360 nan 0.000 0.477 393 A N 0.683 123.397 122.820 -0.177 0.000 1.898 393 A HA -0.128 4.193 4.320 0.001 0.000 0.216 393 A C 2.457 179.977 177.584 -0.108 0.000 1.181 393 A CA 1.060 53.034 52.037 -0.106 0.000 0.620 393 A CB -0.508 18.457 19.000 -0.059 0.000 0.819 393 A HN 0.121 nan 8.150 nan 0.000 0.442 394 V N 0.174 119.986 119.914 -0.170 0.000 2.307 394 V HA -0.249 3.871 4.120 0.001 0.000 0.245 394 V C 2.496 178.441 176.094 -0.249 0.000 1.045 394 V CA 2.303 64.534 62.300 -0.114 0.000 1.024 394 V CB -0.690 31.109 31.823 -0.039 0.000 0.651 394 V HN 0.625 nan 8.190 nan 0.000 0.449 395 K N 0.041 120.032 120.400 -0.682 0.000 2.063 395 K HA -0.275 4.045 4.320 0.001 0.000 0.208 395 K C 2.275 178.712 176.600 -0.271 0.000 1.048 395 K CA 2.064 57.988 56.287 -0.606 0.000 0.928 395 K CB -0.146 31.849 32.500 -0.841 0.000 0.713 395 K HN 0.593 nan 8.250 nan 0.000 0.442 396 E N -0.512 119.562 120.200 -0.211 0.000 2.077 396 E HA -0.254 4.097 4.350 0.001 0.000 0.193 396 E C 1.960 178.529 176.600 -0.051 0.000 0.989 396 E CA 1.345 57.681 56.400 -0.106 0.000 0.800 396 E CB -0.251 29.405 29.700 -0.072 0.000 0.746 396 E HN 0.431 nan 8.360 nan 0.000 0.452 397 Y N 0.529 120.763 120.300 -0.111 0.000 2.145 397 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 397 Y C 1.952 177.814 175.900 -0.065 0.000 1.145 397 Y CA 1.928 59.990 58.100 -0.063 0.000 1.148 397 Y CB -0.587 37.844 38.460 -0.049 0.000 0.981 397 Y HN 0.098 nan 8.280 nan 0.000 0.507 398 A N 0.102 122.694 122.820 -0.380 0.000 1.970 398 A HA -0.053 4.267 4.320 0.001 0.000 0.216 398 A C 2.040 179.446 177.584 -0.298 0.000 1.170 398 A CA 1.164 52.928 52.037 -0.456 0.000 0.645 398 A CB -0.615 18.285 19.000 -0.167 0.000 0.816 398 A HN 0.610 nan 8.150 nan 0.000 0.447 399 E N -0.052 120.035 120.200 -0.188 0.000 2.097 399 E HA -0.182 4.168 4.350 0.001 0.000 0.196 399 E C -0.607 175.925 176.600 -0.112 0.000 1.000 399 E CA 1.655 57.982 56.400 -0.122 0.000 0.804 399 E CB -0.963 28.686 29.700 -0.086 0.000 0.740 399 E HN 0.484 nan 8.360 nan 0.000 0.454 400 P HA -0.177 nan 4.420 nan 0.000 0.215 400 P C 1.280 178.588 177.300 0.014 0.000 1.157 400 P CA 1.275 64.371 63.100 -0.007 0.000 0.874 400 P CB -0.025 31.682 31.700 0.012 0.000 0.790 401 I N -1.471 119.007 120.570 -0.153 0.000 2.286 401 I HA -0.166 4.005 4.170 0.001 0.000 0.245 401 I C 2.263 178.155 176.117 -0.375 0.000 1.104 401 I CA 1.026 62.108 61.300 -0.363 0.000 1.397 401 I CB -0.714 36.981 38.000 -0.509 0.000 1.072 401 I HN -0.193 nan 8.210 nan 0.000 0.417 402 V N 0.919 120.662 119.914 -0.284 0.000 2.287 402 V HA -0.328 3.792 4.120 0.001 0.000 0.248 402 V C 2.523 178.523 176.094 -0.157 0.000 1.053 402 V CA 2.238 64.410 62.300 -0.214 0.000 1.027 402 V CB -0.630 31.112 31.823 -0.134 0.000 0.646 402 V HN 0.483 nan 8.190 nan 0.000 0.447 403 E N -0.456 119.677 120.200 -0.111 0.000 2.058 403 E HA -0.285 4.066 4.350 0.001 0.000 0.194 403 E C 2.276 178.829 176.600 -0.079 0.000 0.997 403 E CA 1.824 58.185 56.400 -0.066 0.000 0.801 403 E CB -0.204 29.478 29.700 -0.030 0.000 0.746 403 E HN 0.466 nan 8.360 nan 0.000 0.450 404 M N 0.743 120.274 119.600 -0.115 0.000 2.117 404 M HA -0.164 4.316 4.480 0.001 0.000 0.262 404 M C 2.054 178.225 176.300 -0.214 0.000 1.065 404 M CA 1.465 56.669 55.300 -0.160 0.000 1.114 404 M CB -0.446 31.960 32.600 -0.323 0.000 1.361 404 M HN 0.224 nan 8.290 nan 0.000 0.408 405 L N -0.251 120.792 121.223 -0.299 0.000 2.141 405 L HA -0.181 4.160 4.340 0.001 0.000 0.209 405 L C 2.621 179.424 176.870 -0.112 0.000 1.094 405 L CA 0.784 55.446 54.840 -0.297 0.000 0.763 405 L CB -0.617 41.160 42.059 -0.469 0.000 0.908 405 L HN 0.273 nan 8.230 nan 0.000 0.437 406 R N 0.198 120.649 120.500 -0.081 0.000 2.148 406 R HA -0.087 4.253 4.340 0.001 0.000 0.223 406 R C 1.882 178.179 176.300 -0.006 0.000 1.088 406 R CA 0.756 56.846 56.100 -0.017 0.000 0.985 406 R CB -0.216 30.076 30.300 -0.014 0.000 0.880 406 R HN 0.512 nan 8.270 nan 0.000 0.451 407 E N 0.589 120.774 120.200 -0.026 0.000 2.204 407 E HA -0.136 4.215 4.350 0.001 0.000 0.194 407 E C 1.549 178.154 176.600 0.008 0.000 0.989 407 E CA 1.001 57.396 56.400 -0.007 0.000 0.824 407 E CB 0.127 29.819 29.700 -0.014 0.000 0.756 407 E HN 0.286 nan 8.360 nan 0.000 0.477 408 K N -0.504 119.899 120.400 0.006 0.000 2.323 408 K HA 0.142 4.462 4.320 0.001 0.000 0.197 408 K C 0.744 177.402 176.600 0.097 0.000 1.043 408 K CA 0.513 56.827 56.287 0.045 0.000 0.997 408 K CB 1.116 33.633 32.500 0.028 0.000 0.807 408 K HN 0.075 nan 8.250 nan 0.000 0.497 409 G N 0.044 108.907 108.800 0.106 0.000 2.427 409 G HA2 0.043 4.003 3.960 0.001 0.000 0.306 409 G HA3 0.043 4.003 3.960 0.001 0.000 0.306 409 G C -1.477 173.501 174.900 0.130 0.000 1.280 409 G CA -0.559 44.625 45.100 0.140 0.000 0.837 409 G HN -0.085 nan 8.290 nan 0.000 0.482 410 D N 0.460 120.943 120.400 0.139 0.000 2.431 410 D HA 0.130 4.771 4.640 0.001 0.000 0.213 410 D C 0.464 176.840 176.300 0.128 0.000 1.130 410 D CA -0.232 53.835 54.000 0.113 0.000 0.834 410 D CB 0.160 41.012 40.800 0.086 0.000 0.985 410 D HN 0.297 nan 8.370 nan 0.000 0.504 411 N N 1.531 120.341 118.700 0.182 0.000 2.353 411 N HA -0.024 4.717 4.740 0.001 0.000 0.248 411 N C 0.686 176.267 175.510 0.117 0.000 1.240 411 N CA 0.234 53.369 53.050 0.141 0.000 0.862 411 N CB 0.702 39.269 38.487 0.133 0.000 1.086 411 N HN -0.045 nan 8.380 nan 0.000 0.453 412 M N 2.250 121.872 119.600 0.036 0.000 2.250 412 M HA 0.122 4.602 4.480 0.001 0.000 0.337 412 M C 0.252 176.576 176.300 0.040 0.000 1.161 412 M CA 0.673 55.984 55.300 0.018 0.000 1.088 412 M CB -0.455 32.132 32.600 -0.022 0.000 1.639 412 M HN 0.341 nan 8.290 nan 0.000 0.447 413 I N 4.450 125.035 120.570 0.025 0.000 2.418 413 I HA 0.380 4.551 4.170 0.001 0.000 0.287 413 I C -0.742 175.328 176.117 -0.078 0.000 1.008 413 I CA -0.467 60.844 61.300 0.019 0.000 1.104 413 I CB 1.514 39.511 38.000 -0.006 0.000 1.264 413 I HN 0.498 nan 8.210 nan 0.000 0.438 414 L N 6.990 128.167 121.223 -0.075 0.000 2.296 414 L HA 0.617 4.957 4.340 0.001 0.000 0.286 414 L C -0.705 176.147 176.870 -0.030 0.000 1.023 414 L CA -0.929 53.850 54.840 -0.101 0.000 0.812 414 L CB 1.596 43.553 42.059 -0.170 0.000 1.223 414 L HN 0.237 nan 8.230 nan 0.000 0.421 415 V N 2.252 122.154 119.914 -0.020 0.000 2.409 415 V HA 0.501 4.621 4.120 0.001 0.000 0.291 415 V C 0.814 177.063 176.094 0.258 0.000 1.020 415 V CA -0.527 61.858 62.300 0.142 0.000 0.848 415 V CB 1.437 33.390 31.823 0.216 0.000 0.990 415 V HN 0.904 nan 8.190 nan 0.000 0.430 416 G N 4.195 113.117 108.800 0.204 0.000 2.631 416 G HA2 0.494 4.454 3.960 0.001 0.000 0.271 416 G HA3 0.494 4.454 3.960 0.001 0.000 0.271 416 G C -0.343 174.713 174.900 0.260 0.000 1.302 416 G CA -0.147 45.035 45.100 0.138 0.000 1.002 416 G HN 0.985 nan 8.290 nan 0.000 0.519 417 N N -2.282 116.507 118.700 0.147 0.000 3.179 417 N HA 0.434 5.175 4.740 0.001 0.000 0.250 417 N C -3.367 172.183 175.510 0.067 0.000 1.507 417 N CA -1.414 51.766 53.050 0.217 0.000 0.883 417 N CB 0.992 39.517 38.487 0.062 0.000 1.435 417 N HN 0.241 nan 8.380 nan 0.000 0.532 418 P HA 0.056 nan 4.420 nan 0.000 0.270 418 P C -0.343 176.895 177.300 -0.104 0.000 1.227 418 P CA 0.363 63.432 63.100 -0.051 0.000 0.788 418 P CB 0.178 31.866 31.700 -0.020 0.000 0.926 419 N N 0.677 119.227 118.700 -0.251 0.000 2.738 419 N HA -0.153 4.588 4.740 0.001 0.000 0.249 419 N C -0.815 174.722 175.510 0.046 0.000 1.047 419 N CA 0.265 53.163 53.050 -0.253 0.000 0.707 419 N CB -0.608 37.885 38.487 0.009 0.000 0.937 419 N HN 0.603 nan 8.380 nan 0.000 0.545 420 W N -1.287 119.983 121.300 -0.049 0.000 5.158 420 W HA -0.249 4.411 4.660 0.001 0.000 0.393 420 W C 0.695 177.161 176.519 -0.089 0.000 1.508 420 W CA 0.661 57.971 57.345 -0.059 0.000 0.901 420 W CB -2.767 26.681 29.460 -0.020 0.000 2.676 420 W HN 0.428 nan 8.180 nan 0.000 1.392 421 S N -0.840 114.845 115.700 -0.024 0.000 3.550 421 S HA -0.273 4.197 4.470 0.001 0.000 0.372 421 S C 1.029 175.635 174.600 0.011 0.000 0.966 421 S CA 1.643 59.785 58.200 -0.097 0.000 1.229 421 S CB -0.928 62.014 63.200 -0.431 0.000 0.917 421 S HN 0.641 nan 8.310 nan 0.000 0.496 422 Q N -0.502 119.333 119.800 0.057 0.000 2.282 422 Q HA 0.187 4.527 4.340 0.001 0.000 0.206 422 Q C 0.892 176.918 176.000 0.044 0.000 0.878 422 Q CA -0.048 55.798 55.803 0.071 0.000 0.944 422 Q CB 0.440 29.216 28.738 0.063 0.000 1.100 422 Q HN 0.219 nan 8.270 nan 0.000 0.509 423 R N 0.924 121.424 120.500 -0.001 0.000 3.135 423 R HA 0.170 4.511 4.340 0.001 0.000 0.343 423 R C -2.071 174.144 176.300 -0.142 0.000 1.227 423 R CA -1.666 54.395 56.100 -0.066 0.000 1.227 423 R CB 0.350 30.599 30.300 -0.084 0.000 1.436 423 R HN 0.142 nan 8.270 nan 0.000 0.595 424 P HA -0.181 nan 4.420 nan 0.000 0.221 424 P C 0.675 177.843 177.300 -0.219 0.000 1.145 424 P CA 1.180 64.206 63.100 -0.122 0.000 0.795 424 P CB 0.254 31.993 31.700 0.066 0.000 0.775 425 D N 0.294 120.613 120.400 -0.135 0.000 2.178 425 D HA -0.138 4.502 4.640 0.001 0.000 0.202 425 D C 2.074 178.205 176.300 -0.281 0.000 0.974 425 D CA 0.799 54.735 54.000 -0.107 0.000 0.841 425 D CB -0.954 39.674 40.800 -0.288 0.000 0.953 425 D HN 0.228 nan 8.370 nan 0.000 0.478 426 L N 0.743 121.718 121.223 -0.414 0.000 2.056 426 L HA -0.133 4.207 4.340 0.001 0.000 0.207 426 L C 2.833 179.128 176.870 -0.959 0.000 1.078 426 L CA 1.109 55.641 54.840 -0.513 0.000 0.749 426 L CB -0.410 41.407 42.059 -0.404 0.000 0.901 426 L HN -0.004 nan 8.230 nan 0.000 0.433 427 S N 0.234 115.100 115.700 -1.390 0.000 2.370 427 S HA -0.211 4.259 4.470 0.001 0.000 0.226 427 S C 2.189 176.257 174.600 -0.887 0.000 1.033 427 S CA 1.285 58.430 58.200 -1.758 0.000 1.011 427 S CB -0.382 61.669 63.200 -1.915 0.000 0.852 427 S HN 0.505 nan 8.310 nan 0.000 0.457 428 A N 1.738 124.246 122.820 -0.521 0.000 1.972 428 A HA -0.158 4.163 4.320 0.001 0.000 0.219 428 A C 1.670 179.196 177.584 -0.097 0.000 1.169 428 A CA 1.663 53.571 52.037 -0.215 0.000 0.635 428 A CB -0.502 18.486 19.000 -0.020 0.000 0.810 428 A HN 0.341 nan 8.150 nan 0.000 0.446 429 D N -1.111 119.237 120.400 -0.087 0.000 2.317 429 D HA -0.001 4.639 4.640 0.001 0.000 0.211 429 D C 0.364 176.681 176.300 0.029 0.000 0.966 429 D CA 0.903 54.903 54.000 0.000 0.000 0.876 429 D CB -0.001 40.802 40.800 0.005 0.000 0.927 429 D HN 0.461 nan 8.370 nan 0.000 0.519 430 N N -0.085 118.642 118.700 0.044 0.000 2.732 430 N HA 0.100 4.841 4.740 0.001 0.000 0.230 430 N C -2.918 172.800 175.510 0.346 0.000 1.487 430 N CA -1.198 51.983 53.050 0.217 0.000 0.765 430 N CB 1.135 39.823 38.487 0.335 0.000 1.384 430 N HN -0.159 nan 8.380 nan 0.000 0.530 431 P HA 0.246 nan 4.420 nan 0.000 0.274 431 P C 0.144 177.641 177.300 0.327 0.000 1.256 431 P CA -0.315 62.939 63.100 0.256 0.000 0.795 431 P CB 1.533 33.325 31.700 0.153 0.000 1.038 432 I N 0.883 121.709 120.570 0.428 0.000 2.474 432 I HA 0.046 4.217 4.170 0.001 0.000 0.287 432 I C 0.931 177.159 176.117 0.185 0.000 1.048 432 I CA 0.091 61.549 61.300 0.262 0.000 1.383 432 I CB 0.159 38.306 38.000 0.246 0.000 1.412 432 I HN 0.265 nan 8.210 nan 0.000 0.531 433 D N 6.349 126.817 120.400 0.113 0.000 2.517 433 D HA 0.540 5.180 4.640 0.001 0.000 0.220 433 D C -0.591 175.746 176.300 0.061 0.000 1.158 433 D CA 0.119 54.169 54.000 0.084 0.000 0.992 433 D CB 0.167 41.004 40.800 0.061 0.000 1.058 433 D HN 0.633 nan 8.370 nan 0.000 0.516 434 A N 2.606 125.467 122.820 0.068 0.000 2.601 434 A HA 0.550 4.870 4.320 0.001 0.000 0.291 434 A C -0.803 176.809 177.584 0.047 0.000 1.075 434 A CA -0.872 51.192 52.037 0.044 0.000 0.671 434 A CB 1.102 20.118 19.000 0.026 0.000 1.277 434 A HN 0.188 nan 8.150 nan 0.000 0.417 435 E N 0.829 121.050 120.200 0.035 0.000 2.349 435 E HA 0.320 4.670 4.350 0.001 0.000 0.265 435 E C -0.248 176.368 176.600 0.027 0.000 1.064 435 E CA -0.266 56.154 56.400 0.035 0.000 0.886 435 E CB 0.245 29.965 29.700 0.033 0.000 1.036 435 E HN 0.656 nan 8.360 nan 0.000 0.413 436 N N 0.584 119.300 118.700 0.026 0.000 2.714 436 N HA -0.166 4.574 4.740 0.001 0.000 0.253 436 N C -0.862 174.640 175.510 -0.014 0.000 1.024 436 N CA -0.013 53.047 53.050 0.017 0.000 0.726 436 N CB -0.637 37.868 38.487 0.031 0.000 0.908 436 N HN 0.253 nan 8.380 nan 0.000 0.542 437 I N 1.038 121.579 120.570 -0.048 0.000 2.404 437 I HA 0.431 4.601 4.170 0.001 0.000 0.293 437 I C 0.446 176.391 176.117 -0.287 0.000 0.992 437 I CA -0.124 61.073 61.300 -0.172 0.000 1.149 437 I CB 1.473 39.373 38.000 -0.167 0.000 1.315 437 I HN 0.133 nan 8.210 nan 0.000 0.446 438 M N 5.482 124.869 119.600 -0.354 0.000 2.662 438 M HA 0.495 4.975 4.480 0.001 0.000 0.310 438 M C -1.535 174.488 176.300 -0.461 0.000 1.204 438 M CA -0.738 54.410 55.300 -0.253 0.000 0.891 438 M CB 2.658 35.279 32.600 0.035 0.000 1.732 438 M HN 0.241 nan 8.290 nan 0.000 0.467 439 Y N -0.339 120.039 120.300 0.131 0.000 2.393 439 Y HA 0.417 4.967 4.550 0.001 0.000 0.341 439 Y C 0.223 176.210 175.900 0.146 0.000 0.988 439 Y CA -0.772 57.390 58.100 0.104 0.000 1.078 439 Y CB 1.817 40.288 38.460 0.019 0.000 1.203 439 Y HN 0.549 nan 8.280 nan 0.000 0.453 440 S N 1.764 117.619 115.700 0.258 0.000 2.572 440 S HA 0.377 4.848 4.470 0.001 0.000 0.279 440 S C -0.561 174.172 174.600 0.222 0.000 1.341 440 S CA -0.573 57.768 58.200 0.235 0.000 1.043 440 S CB 1.152 64.410 63.200 0.097 0.000 0.887 440 S HN 0.480 nan 8.310 nan 0.000 0.516 441 V N 3.799 123.908 119.914 0.324 0.000 2.709 441 V HA 0.482 4.602 4.120 0.001 0.000 0.308 441 V C -1.328 175.059 176.094 0.487 0.000 1.062 441 V CA -0.576 61.922 62.300 0.329 0.000 0.901 441 V CB 1.683 33.734 31.823 0.381 0.000 1.003 441 V HN 1.014 nan 8.190 nan 0.000 0.425 442 H N 6.429 125.631 119.070 0.219 0.000 2.589 442 H HA 0.667 5.223 4.556 0.001 0.000 0.351 442 H C -1.192 174.226 175.328 0.150 0.000 1.074 442 H CA -0.461 55.674 56.048 0.144 0.000 1.203 442 H CB 1.968 31.822 29.762 0.154 0.000 1.558 442 H HN 0.689 nan 8.280 nan 0.000 0.522 443 F N 0.537 120.500 119.950 0.022 0.000 2.613 443 F HA 0.546 5.074 4.527 0.001 0.000 0.310 443 F C -2.101 173.652 175.800 -0.079 0.000 1.085 443 F CA -1.141 56.836 58.000 -0.037 0.000 0.945 443 F CB 1.367 39.945 39.000 -0.703 0.000 1.298 443 F HN 0.329 nan 8.300 nan 0.000 0.455 444 Y N 0.577 121.049 120.300 0.287 0.000 2.346 444 Y HA 0.318 4.868 4.550 0.001 0.000 0.332 444 Y C 1.185 177.080 175.900 -0.007 0.000 0.985 444 Y CA -0.415 57.695 58.100 0.016 0.000 1.112 444 Y CB 2.628 41.022 38.460 -0.110 0.000 1.170 444 Y HN 0.890 nan 8.280 nan 0.000 0.447 445 T N -2.217 112.410 114.554 0.121 0.000 3.007 445 T HA -0.076 4.275 4.350 0.001 0.000 0.270 445 T C 1.852 176.445 174.700 -0.178 0.000 1.107 445 T CA 1.161 63.329 62.100 0.114 0.000 1.118 445 T CB -0.168 68.854 68.868 0.256 0.000 0.889 445 T HN 0.856 nan 8.240 nan 0.000 0.506 446 G N 0.209 108.706 108.800 -0.505 0.000 2.650 446 G HA2 0.100 4.061 3.960 0.001 0.000 0.214 446 G HA3 0.100 4.061 3.960 0.001 0.000 0.214 446 G C 1.450 175.906 174.900 -0.741 0.000 1.136 446 G CA 0.569 44.823 45.100 -1.409 0.000 0.789 446 G HN 0.583 nan 8.290 nan 0.000 0.536 447 S N -1.239 114.176 115.700 -0.474 0.000 2.670 447 S HA 0.178 4.649 4.470 0.001 0.000 0.241 447 S C 0.004 174.377 174.600 -0.378 0.000 1.077 447 S CA -0.378 57.525 58.200 -0.496 0.000 0.899 447 S CB 0.314 63.066 63.200 -0.748 0.000 0.835 447 S HN 0.516 nan 8.310 nan 0.000 0.481 448 H N 1.354 120.490 119.070 0.110 0.000 2.673 448 H HA 0.522 5.078 4.556 0.001 0.000 0.293 448 H C 0.501 176.027 175.328 0.330 0.000 1.065 448 H CA -0.514 55.666 56.048 0.219 0.000 1.236 448 H CB 0.818 30.749 29.762 0.281 0.000 1.389 448 H HN 0.283 nan 8.280 nan 0.000 0.481 449 G N 2.092 111.039 108.800 0.245 0.000 2.406 449 G HA2 0.374 4.334 3.960 0.001 0.000 0.251 449 G HA3 0.374 4.334 3.960 0.001 0.000 0.251 449 G C 0.223 175.110 174.900 -0.022 0.000 1.271 449 G CA -0.364 44.803 45.100 0.112 0.000 0.859 449 G HN 0.733 nan 8.290 nan 0.000 0.540 450 A N 1.917 124.622 122.820 -0.192 0.000 2.425 450 A HA 0.661 4.981 4.320 0.001 0.000 0.242 450 A C 0.808 178.163 177.584 -0.382 0.000 1.077 450 A CA 0.404 52.114 52.037 -0.545 0.000 0.781 450 A CB 0.350 19.000 19.000 -0.582 0.000 1.020 450 A HN 1.828 nan 8.150 nan 0.000 0.494 451 S N -0.746 114.659 115.700 -0.491 0.000 2.556 451 S HA 0.562 5.033 4.470 0.001 0.000 0.271 451 S C -0.246 174.146 174.600 -0.346 0.000 1.135 451 S CA -0.004 57.988 58.200 -0.347 0.000 0.858 451 S CB 1.215 64.199 63.200 -0.360 0.000 1.114 451 S HN 1.150 nan 8.310 nan 0.000 0.468 452 H N 0.047 118.944 119.070 -0.287 0.000 2.885 452 H HA 0.536 5.093 4.556 0.001 0.000 0.260 452 H C -0.089 175.121 175.328 -0.197 0.000 0.985 452 H CA -0.427 55.479 56.048 -0.237 0.000 1.210 452 H CB -0.006 29.658 29.762 -0.163 0.000 1.466 452 H HN 0.521 nan 8.280 nan 0.000 0.493 453 I N 2.789 122.914 120.570 -0.742 0.000 2.337 453 I HA 0.273 4.444 4.170 0.001 0.000 0.291 453 I C 0.879 176.756 176.117 -0.399 0.000 1.046 453 I CA -0.466 60.521 61.300 -0.522 0.000 1.324 453 I CB 1.202 38.912 38.000 -0.483 0.000 1.409 453 I HN 0.412 nan 8.210 nan 0.000 0.494 454 G N 5.350 113.979 108.800 -0.285 0.000 2.572 454 G HA2 0.268 4.229 3.960 0.001 0.000 0.261 454 G HA3 0.268 4.229 3.960 0.001 0.000 0.261 454 G C -0.724 174.038 174.900 -0.230 0.000 1.197 454 G CA -0.380 44.555 45.100 -0.275 0.000 0.870 454 G HN 0.467 nan 8.290 nan 0.000 0.548 455 Y N 0.680 120.984 120.300 0.008 0.000 2.610 455 Y HA 0.175 4.725 4.550 0.001 0.000 0.332 455 Y C -1.263 174.655 175.900 0.030 0.000 1.201 455 Y CA -0.983 57.133 58.100 0.026 0.000 1.465 455 Y CB 0.121 38.634 38.460 0.087 0.000 1.283 455 Y HN 0.310 nan 8.280 nan 0.000 0.563 456 P HA -0.138 nan 4.420 nan 0.000 0.264 456 P C -0.345 177.022 177.300 0.111 0.000 1.179 456 P CA -0.035 63.124 63.100 0.099 0.000 0.763 456 P CB 0.439 32.182 31.700 0.072 0.000 0.806 457 E N 2.064 122.303 120.200 0.065 0.000 2.558 457 E HA 0.049 4.399 4.350 0.001 0.000 0.255 457 E C 0.976 177.609 176.600 0.056 0.000 0.968 457 E CA 0.931 57.360 56.400 0.049 0.000 0.939 457 E CB -0.632 29.079 29.700 0.019 0.000 0.921 457 E HN 0.786 nan 8.360 nan 0.000 0.477 458 G N 3.462 112.305 108.800 0.071 0.000 2.157 458 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 458 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 458 G C 0.287 175.217 174.900 0.050 0.000 0.979 458 G CA 0.264 45.399 45.100 0.057 0.000 0.650 458 G HN 0.622 nan 8.290 nan 0.000 0.529 459 T N 3.990 118.585 114.554 0.068 0.000 2.867 459 T HA 0.430 4.780 4.350 0.001 0.000 0.297 459 T C -1.246 173.398 174.700 -0.092 0.000 0.989 459 T CA 0.137 62.229 62.100 -0.014 0.000 1.159 459 T CB 1.449 70.300 68.868 -0.029 0.000 0.928 459 T HN 0.353 nan 8.240 nan 0.000 0.538 460 P HA 0.115 nan 4.420 nan 0.000 0.272 460 P C 0.892 178.049 177.300 -0.238 0.000 1.230 460 P CA -0.383 62.639 63.100 -0.131 0.000 0.788 460 P CB 0.703 32.351 31.700 -0.086 0.000 0.949 461 S N 0.251 115.813 115.700 -0.230 0.000 2.442 461 S HA -0.158 4.312 4.470 0.001 0.000 0.236 461 S C 1.859 176.314 174.600 -0.242 0.000 1.007 461 S CA 1.321 59.342 58.200 -0.298 0.000 0.965 461 S CB -1.454 61.610 63.200 -0.227 0.000 0.773 461 S HN 0.610 nan 8.310 nan 0.000 0.504 462 S N 1.976 117.577 115.700 -0.166 0.000 2.440 462 S HA -0.112 4.358 4.470 0.001 0.000 0.238 462 S C 1.397 175.920 174.600 -0.128 0.000 1.010 462 S CA 1.100 59.227 58.200 -0.121 0.000 0.972 462 S CB -0.557 62.593 63.200 -0.082 0.000 0.774 462 S HN 0.769 nan 8.310 nan 0.000 0.501 463 E N 0.419 120.510 120.200 -0.182 0.000 2.481 463 E HA 0.165 4.516 4.350 0.001 0.000 0.198 463 E C 0.156 176.618 176.600 -0.229 0.000 1.027 463 E CA -0.208 56.098 56.400 -0.158 0.000 0.900 463 E CB 0.230 29.851 29.700 -0.133 0.000 0.993 463 E HN 0.438 nan 8.360 nan 0.000 0.482 464 R N 1.488 121.756 120.500 -0.385 0.000 2.891 464 R HA 0.110 4.451 4.340 0.001 0.000 0.248 464 R C 0.639 176.888 176.300 -0.085 0.000 1.439 464 R CA 0.001 55.801 56.100 -0.500 0.000 1.288 464 R CB 0.286 30.103 30.300 -0.805 0.000 1.212 464 R HN 0.093 nan 8.270 nan 0.000 0.605 465 S N -0.040 115.706 115.700 0.076 0.000 2.502 465 S HA -0.025 4.445 4.470 0.001 0.000 0.215 465 S C 0.783 175.461 174.600 0.129 0.000 1.009 465 S CA -0.358 57.894 58.200 0.086 0.000 0.908 465 S CB 0.235 63.474 63.200 0.066 0.000 0.801 465 S HN 0.454 nan 8.310 nan 0.000 0.505 466 N N 1.892 120.700 118.700 0.180 0.000 2.422 466 N HA 0.168 4.909 4.740 0.001 0.000 0.264 466 N C 1.027 176.593 175.510 0.094 0.000 1.063 466 N CA -0.042 53.065 53.050 0.094 0.000 0.959 466 N CB 1.636 40.110 38.487 -0.022 0.000 1.087 466 N HN 0.007 nan 8.380 nan 0.000 0.483 467 V N 5.259 125.247 119.914 0.123 0.000 2.332 467 V HA -0.261 3.860 4.120 0.001 0.000 0.248 467 V C 2.486 178.685 176.094 0.175 0.000 1.055 467 V CA 1.689 64.090 62.300 0.169 0.000 1.038 467 V CB -0.590 31.350 31.823 0.194 0.000 0.651 467 V HN 0.755 nan 8.190 nan 0.000 0.450 468 M N 0.242 119.844 119.600 0.004 0.000 2.117 468 M HA -0.143 4.338 4.480 0.001 0.000 0.262 468 M C 2.131 178.218 176.300 -0.355 0.000 1.065 468 M CA 2.166 57.207 55.300 -0.431 0.000 1.114 468 M CB -0.273 31.683 32.600 -1.073 0.000 1.361 468 M HN 0.337 nan 8.290 nan 0.000 0.408 469 A N 0.261 122.889 122.820 -0.321 0.000 2.015 469 A HA -0.164 4.157 4.320 0.001 0.000 0.219 469 A C 1.641 179.200 177.584 -0.042 0.000 1.163 469 A CA 1.929 53.736 52.037 -0.384 0.000 0.646 469 A CB -1.120 17.376 19.000 -0.841 0.000 0.806 469 A HN 0.752 nan 8.150 nan 0.000 0.448 470 N N -0.264 118.518 118.700 0.138 0.000 2.188 470 N HA -0.094 4.646 4.740 0.001 0.000 0.184 470 N C 1.523 177.157 175.510 0.205 0.000 1.018 470 N CA 1.137 54.324 53.050 0.229 0.000 0.858 470 N CB -0.134 38.440 38.487 0.145 0.000 0.989 470 N HN 0.291 nan 8.380 nan 0.000 0.426 471 V N 1.560 121.587 119.914 0.189 0.000 2.307 471 V HA -0.191 3.929 4.120 0.001 0.000 0.245 471 V C 2.185 178.398 176.094 0.198 0.000 1.045 471 V CA 1.560 64.001 62.300 0.235 0.000 1.024 471 V CB -0.472 31.577 31.823 0.377 0.000 0.651 471 V HN 0.251 nan 8.190 nan 0.000 0.449 472 R N -1.115 119.479 120.500 0.156 0.000 2.091 472 R HA -0.223 4.118 4.340 0.001 0.000 0.238 472 R C 2.318 178.680 176.300 0.104 0.000 1.136 472 R CA 2.210 58.363 56.100 0.089 0.000 0.959 472 R CB -0.594 29.699 30.300 -0.011 0.000 0.856 472 R HN 0.642 nan 8.270 nan 0.000 0.437 473 Y N 1.178 121.513 120.300 0.058 0.000 2.145 473 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 473 Y C 2.389 178.308 175.900 0.031 0.000 1.145 473 Y CA 1.561 59.709 58.100 0.080 0.000 1.148 473 Y CB -0.317 38.242 38.460 0.165 0.000 0.981 473 Y HN 0.078 nan 8.280 nan 0.000 0.507 474 A N 0.488 123.464 122.820 0.260 0.000 1.873 474 A HA -0.222 4.098 4.320 0.001 0.000 0.218 474 A C 2.255 179.863 177.584 0.040 0.000 1.193 474 A CA 2.157 54.272 52.037 0.130 0.000 0.629 474 A CB -1.267 17.806 19.000 0.121 0.000 0.826 474 A HN 0.573 nan 8.150 nan 0.000 0.447 475 L N -0.651 120.602 121.223 0.050 0.000 2.046 475 L HA -0.175 4.165 4.340 0.001 0.000 0.208 475 L C 1.946 178.803 176.870 -0.022 0.000 1.077 475 L CA 1.409 56.264 54.840 0.025 0.000 0.747 475 L CB -0.668 41.405 42.059 0.022 0.000 0.896 475 L HN 0.299 nan 8.230 nan 0.000 0.432 476 D N -0.158 120.205 120.400 -0.062 0.000 2.264 476 D HA -0.111 4.529 4.640 0.001 0.000 0.208 476 D C 1.176 177.375 176.300 -0.168 0.000 0.966 476 D CA 0.931 54.866 54.000 -0.108 0.000 0.864 476 D CB -0.124 40.597 40.800 -0.131 0.000 0.933 476 D HN 0.329 nan 8.370 nan 0.000 0.499 477 N N -0.320 118.248 118.700 -0.220 0.000 2.321 477 N HA 0.174 4.914 4.740 0.001 0.000 0.242 477 N C 0.767 176.220 175.510 -0.096 0.000 1.141 477 N CA 0.222 53.139 53.050 -0.223 0.000 0.864 477 N CB 1.470 39.707 38.487 -0.416 0.000 1.100 477 N HN 0.105 nan 8.380 nan 0.000 0.510 478 G N 0.454 109.226 108.800 -0.048 0.000 2.132 478 G HA2 -0.262 3.699 3.960 0.001 0.000 0.234 478 G HA3 -0.262 3.699 3.960 0.001 0.000 0.234 478 G C 0.114 175.041 174.900 0.044 0.000 0.989 478 G CA 0.528 45.627 45.100 -0.001 0.000 0.676 478 G HN 0.302 nan 8.290 nan 0.000 0.522 479 V N -2.817 117.136 119.914 0.065 0.000 3.019 479 V HA 1.004 5.124 4.120 0.001 0.000 0.317 479 V C 0.456 176.653 176.094 0.172 0.000 1.094 479 V CA -0.574 61.822 62.300 0.161 0.000 1.000 479 V CB 1.759 33.706 31.823 0.207 0.000 1.060 479 V HN 1.711 nan 8.190 nan 0.000 0.443 480 A N 1.730 124.675 122.820 0.208 0.000 2.279 480 A HA 0.876 5.197 4.320 0.001 0.000 0.303 480 A C -0.413 177.305 177.584 0.223 0.000 1.108 480 A CA -0.635 51.501 52.037 0.164 0.000 0.830 480 A CB 1.319 20.390 19.000 0.118 0.000 1.106 480 A HN 1.297 nan 8.150 nan 0.000 0.493 481 V N 0.702 120.735 119.914 0.198 0.000 2.823 481 V HA 0.643 4.763 4.120 0.001 0.000 0.312 481 V C -1.341 174.925 176.094 0.287 0.000 1.072 481 V CA -0.330 62.121 62.300 0.252 0.000 0.937 481 V CB 1.795 33.751 31.823 0.222 0.000 1.013 481 V HN 0.791 nan 8.190 nan 0.000 0.430 482 F N 2.718 122.774 119.950 0.178 0.000 2.585 482 F HA 0.724 5.252 4.527 0.000 0.000 0.319 482 F C 0.204 176.163 175.800 0.265 0.000 1.165 482 F CA -0.984 57.129 58.000 0.188 0.000 0.949 482 F CB 1.635 40.715 39.000 0.133 0.000 1.218 482 F HN 0.546 nan 8.300 nan 0.000 0.453 483 A N 3.927 127.078 122.820 0.551 0.000 2.915 483 A HA 0.320 4.640 4.320 0.001 0.000 0.292 483 A C 1.138 179.128 177.584 0.676 0.000 1.632 483 A CA 0.389 52.769 52.037 0.571 0.000 1.337 483 A CB -1.094 18.215 19.000 0.516 0.000 1.111 483 A HN 0.887 nan 8.150 nan 0.000 0.569 484 T N -1.388 113.577 114.554 0.685 0.000 3.072 484 T HA 0.045 4.395 4.350 0.001 0.000 0.266 484 T C 0.429 175.294 174.700 0.275 0.000 1.127 484 T CA 1.141 63.552 62.100 0.519 0.000 1.107 484 T CB -0.072 69.002 68.868 0.343 0.000 0.910 484 T HN 0.670 nan 8.240 nan 0.000 0.513 485 E N 0.218 120.419 120.200 0.002 0.000 2.343 485 E HA 0.421 4.771 4.350 0.001 0.000 0.286 485 E C -1.772 174.594 176.600 -0.390 0.000 0.915 485 E CA -1.100 55.110 56.400 -0.316 0.000 0.784 485 E CB 1.488 30.699 29.700 -0.814 0.000 1.251 485 E HN 0.505 nan 8.360 nan 0.000 0.407 486 W N 3.087 124.008 121.300 -0.632 0.000 3.118 486 W HA 0.826 5.486 4.660 0.001 0.000 0.328 486 W C -1.305 174.619 176.519 -0.991 0.000 1.239 486 W CA -0.841 55.779 57.345 -1.209 0.000 1.176 486 W CB 1.025 29.366 29.460 -1.865 0.000 1.433 486 W HN 0.627 nan 8.180 nan 0.000 0.562 487 G N -0.108 107.870 108.800 -1.370 0.000 2.642 487 G HA2 0.468 4.428 3.960 0.001 0.000 0.293 487 G HA3 0.468 4.428 3.960 0.001 0.000 0.293 487 G C 0.076 174.773 174.900 -0.338 0.000 1.341 487 G CA -0.165 44.363 45.100 -0.953 0.000 0.916 487 G HN 0.701 nan 8.290 nan 0.000 0.474 488 T N -2.411 112.057 114.554 -0.144 0.000 3.129 488 T HA 0.229 4.579 4.350 0.001 0.000 0.251 488 T C 1.332 176.121 174.700 0.149 0.000 1.117 488 T CA 0.781 62.936 62.100 0.091 0.000 1.034 488 T CB -0.250 68.656 68.868 0.063 0.000 0.968 488 T HN 0.751 nan 8.240 nan 0.000 0.526 489 S N 0.602 116.415 115.700 0.190 0.000 2.690 489 S HA 0.495 4.965 4.470 0.001 0.000 0.285 489 S C 0.026 174.704 174.600 0.130 0.000 1.135 489 S CA -1.081 57.262 58.200 0.238 0.000 1.020 489 S CB 0.638 63.946 63.200 0.181 0.000 1.159 489 S HN 0.471 nan 8.310 nan 0.000 0.534 490 Q N -0.650 119.159 119.800 0.015 0.000 2.396 490 Q HA 0.511 4.851 4.340 0.001 0.000 0.221 490 Q C 1.331 177.210 176.000 -0.202 0.000 1.025 490 Q CA -0.164 55.531 55.803 -0.180 0.000 0.946 490 Q CB 0.402 29.036 28.738 -0.173 0.000 1.224 490 Q HN 0.832 nan 8.270 nan 0.000 0.539 491 A N 1.313 123.919 122.820 -0.357 0.000 2.014 491 A HA -0.148 4.173 4.320 0.001 0.000 0.218 491 A C 1.398 178.669 177.584 -0.522 0.000 1.163 491 A CA 1.262 52.925 52.037 -0.624 0.000 0.652 491 A CB -0.698 18.023 19.000 -0.465 0.000 0.808 491 A HN 0.888 nan 8.150 nan 0.000 0.449 492 N N -0.691 117.815 118.700 -0.324 0.000 2.627 492 N HA 0.096 4.836 4.740 0.001 0.000 0.196 492 N C 1.078 176.492 175.510 -0.160 0.000 1.268 492 N CA 1.067 53.982 53.050 -0.224 0.000 0.904 492 N CB -0.103 38.295 38.487 -0.147 0.000 1.016 492 N HN 0.618 nan 8.380 nan 0.000 0.448 493 G N -0.435 108.252 108.800 -0.188 0.000 2.232 493 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 493 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 493 G C -0.256 174.657 174.900 0.021 0.000 0.996 493 G CA 0.331 45.384 45.100 -0.078 0.000 0.626 493 G HN 0.510 nan 8.290 nan 0.000 0.509 494 D N -0.598 119.805 120.400 0.006 0.000 2.798 494 D HA 0.582 5.222 4.640 0.001 0.000 0.308 494 D C 0.476 176.820 176.300 0.073 0.000 1.187 494 D CA 0.730 54.751 54.000 0.034 0.000 1.033 494 D CB 1.499 42.307 40.800 0.013 0.000 1.445 494 D HN 1.446 nan 8.370 nan 0.000 0.550 495 G N -1.022 107.817 108.800 0.066 0.000 2.705 495 G HA2 0.392 4.352 3.960 0.001 0.000 0.686 495 G HA3 0.392 4.352 3.960 0.001 0.000 0.686 495 G C 0.437 175.382 174.900 0.075 0.000 1.285 495 G CA -0.124 45.044 45.100 0.113 0.000 0.800 495 G HN 1.235 nan 8.290 nan 0.000 0.611 496 G N 1.463 110.091 108.800 -0.288 0.000 2.527 496 G HA2 0.108 4.068 3.960 0.001 0.000 0.268 496 G HA3 0.108 4.068 3.960 0.001 0.000 0.268 496 G C -1.321 173.319 174.900 -0.435 0.000 1.175 496 G CA 0.816 45.489 45.100 -0.711 0.000 0.962 496 G HN 1.687 nan 8.290 nan 0.000 0.560 497 P HA 0.380 nan 4.420 nan 0.000 0.269 497 P C -0.831 175.952 177.300 -0.861 0.000 1.217 497 P CA 0.254 62.952 63.100 -0.671 0.000 0.783 497 P CB 0.049 31.121 31.700 -1.047 0.000 0.898 498 Y N 0.827 120.832 120.300 -0.492 0.000 2.841 498 Y HA 0.313 4.863 4.550 0.001 0.000 0.329 498 Y C 0.982 176.749 175.900 -0.221 0.000 1.062 498 Y CA -0.021 57.910 58.100 -0.281 0.000 1.281 498 Y CB -0.395 38.008 38.460 -0.096 0.000 1.147 498 Y HN 0.361 nan 8.280 nan 0.000 0.521 499 F N 0.626 120.490 119.950 -0.143 0.000 2.187 499 F HA -0.166 4.362 4.527 0.000 0.000 0.295 499 F C 2.110 177.839 175.800 -0.119 0.000 1.091 499 F CA 0.621 58.411 58.000 -0.350 0.000 1.308 499 F CB 0.208 38.920 39.000 -0.480 0.000 1.030 499 F HN 0.457 nan 8.300 nan 0.000 0.487 500 D N 0.742 121.243 120.400 0.168 0.000 2.182 500 D HA -0.192 4.448 4.640 0.001 0.000 0.201 500 D C 1.408 177.794 176.300 0.143 0.000 0.986 500 D CA 1.476 55.561 54.000 0.143 0.000 0.847 500 D CB -0.580 40.285 40.800 0.109 0.000 0.942 500 D HN 0.402 nan 8.370 nan 0.000 0.467 501 E N 1.812 122.116 120.200 0.174 0.000 2.158 501 E HA -0.015 4.336 4.350 0.001 0.000 0.191 501 E C 2.302 179.071 176.600 0.281 0.000 0.982 501 E CA 0.895 57.418 56.400 0.205 0.000 0.823 501 E CB -0.734 29.108 29.700 0.236 0.000 0.766 501 E HN 0.387 nan 8.360 nan 0.000 0.468 502 A N 2.277 125.260 122.820 0.272 0.000 1.933 502 A HA -0.215 4.105 4.320 0.001 0.000 0.218 502 A C 1.797 179.515 177.584 0.223 0.000 1.175 502 A CA 1.856 54.058 52.037 0.276 0.000 0.628 502 A CB -0.518 18.682 19.000 0.333 0.000 0.814 502 A HN 0.072 nan 8.150 nan 0.000 0.444 503 D N -0.144 120.396 120.400 0.233 0.000 2.106 503 D HA -0.141 4.500 4.640 0.001 0.000 0.191 503 D C 2.095 178.454 176.300 0.097 0.000 0.997 503 D CA 1.678 55.781 54.000 0.171 0.000 0.834 503 D CB -0.579 40.314 40.800 0.156 0.000 0.956 503 D HN 0.220 nan 8.370 nan 0.000 0.448 504 V N -0.267 119.695 119.914 0.080 0.000 2.261 504 V HA -0.233 3.887 4.120 0.001 0.000 0.246 504 V C 2.218 178.300 176.094 -0.020 0.000 1.047 504 V CA 1.549 63.847 62.300 -0.003 0.000 1.015 504 V CB -0.724 31.058 31.823 -0.069 0.000 0.642 504 V HN 0.288 nan 8.190 nan 0.000 0.446 505 W N -0.158 121.064 121.300 -0.131 0.000 2.335 505 W HA -0.161 4.499 4.660 0.001 0.000 0.311 505 W C 2.377 178.760 176.519 -0.226 0.000 1.213 505 W CA 1.312 58.501 57.345 -0.260 0.000 1.274 505 W CB -0.277 28.910 29.460 -0.455 0.000 1.148 505 W HN 0.154 nan 8.180 nan 0.000 0.498 506 L N -0.376 120.834 121.223 -0.022 0.000 2.156 506 L HA -0.152 4.189 4.340 0.001 0.000 0.208 506 L C 1.736 178.597 176.870 -0.015 0.000 1.095 506 L CA 1.267 55.997 54.840 -0.183 0.000 0.770 506 L CB -0.885 40.983 42.059 -0.319 0.000 0.914 506 L HN 0.092 nan 8.230 nan 0.000 0.439 507 N N -0.136 118.585 118.700 0.034 0.000 2.120 507 N HA -0.237 4.504 4.740 0.001 0.000 0.188 507 N C 1.754 177.310 175.510 0.076 0.000 1.024 507 N CA 1.126 54.203 53.050 0.045 0.000 0.852 507 N CB -0.161 38.351 38.487 0.041 0.000 1.003 507 N HN 0.158 nan 8.380 nan 0.000 0.424 508 F N 1.505 121.434 119.950 -0.036 0.000 2.102 508 F HA -0.112 4.416 4.527 0.000 0.000 0.298 508 F C 1.795 177.687 175.800 0.154 0.000 1.105 508 F CA 1.056 59.070 58.000 0.024 0.000 1.239 508 F CB -0.379 38.512 39.000 -0.182 0.000 0.991 508 F HN -0.086 nan 8.300 nan 0.000 0.474 509 L N 0.933 122.124 121.223 -0.052 0.000 2.017 509 L HA -0.246 4.094 4.340 0.001 0.000 0.208 509 L C 2.087 178.937 176.870 -0.033 0.000 1.073 509 L CA 2.067 56.861 54.840 -0.077 0.000 0.745 509 L CB -1.601 40.500 42.059 0.071 0.000 0.894 509 L HN 0.235 nan 8.230 nan 0.000 0.432 510 N N -1.028 117.689 118.700 0.028 0.000 2.142 510 N HA -0.211 4.530 4.740 0.001 0.000 0.186 510 N C 1.793 177.252 175.510 -0.086 0.000 1.023 510 N CA 0.829 53.899 53.050 0.034 0.000 0.852 510 N CB -0.104 38.430 38.487 0.079 0.000 0.998 510 N HN 0.291 nan 8.380 nan 0.000 0.424 511 K N 0.671 120.969 120.400 -0.169 0.000 2.147 511 K HA -0.131 4.189 4.320 0.001 0.000 0.205 511 K C 0.728 176.986 176.600 -0.569 0.000 1.049 511 K CA 1.162 57.243 56.287 -0.344 0.000 0.936 511 K CB 0.076 32.329 32.500 -0.413 0.000 0.722 511 K HN 0.410 nan 8.250 nan 0.000 0.446 512 H N -0.024 118.901 119.070 -0.241 0.000 2.505 512 H HA 0.055 4.611 4.556 0.001 0.000 0.289 512 H C -0.142 175.088 175.328 -0.163 0.000 1.052 512 H CA -0.081 55.825 56.048 -0.237 0.000 1.156 512 H CB -0.137 29.377 29.762 -0.413 0.000 1.507 512 H HN 0.370 nan 8.280 nan 0.000 0.548 513 N N 1.333 119.979 118.700 -0.091 0.000 2.705 513 N HA -0.193 4.547 4.740 0.001 0.000 0.255 513 N C -0.863 174.606 175.510 -0.068 0.000 1.008 513 N CA 0.023 53.032 53.050 -0.069 0.000 0.742 513 N CB -0.988 37.460 38.487 -0.065 0.000 0.906 513 N HN 0.349 nan 8.380 nan 0.000 0.541 514 I N 1.577 122.117 120.570 -0.050 0.000 2.330 514 I HA 0.133 4.304 4.170 0.001 0.000 0.289 514 I C 0.734 176.800 176.117 -0.087 0.000 1.001 514 I CA -0.526 60.738 61.300 -0.060 0.000 1.193 514 I CB 1.637 39.641 38.000 0.008 0.000 1.345 514 I HN 0.056 nan 8.210 nan 0.000 0.461 515 S N 6.673 122.126 115.700 -0.411 0.000 2.573 515 S HA 0.293 4.763 4.470 0.001 0.000 0.277 515 S C -0.776 173.599 174.600 -0.375 0.000 1.346 515 S CA -0.262 57.537 58.200 -0.668 0.000 1.034 515 S CB 0.399 62.753 63.200 -1.410 0.000 0.879 515 S HN 0.669 nan 8.310 nan 0.000 0.528 516 W N -0.942 120.250 121.300 -0.180 0.000 3.296 516 W HA 0.714 5.374 4.660 0.000 0.000 0.314 516 W C -1.528 175.190 176.519 0.333 0.000 1.238 516 W CA -1.377 56.066 57.345 0.163 0.000 1.193 516 W CB 1.209 30.763 29.460 0.157 0.000 1.383 516 W HN 0.697 nan 8.180 nan 0.000 0.545 517 A N 3.307 126.587 122.820 0.766 0.000 2.335 517 A HA 0.342 4.663 4.320 0.001 0.000 0.304 517 A C -0.800 177.000 177.584 0.360 0.000 1.118 517 A CA -0.793 51.557 52.037 0.522 0.000 0.757 517 A CB 1.156 20.378 19.000 0.369 0.000 1.188 517 A HN 0.638 nan 8.150 nan 0.000 0.460 518 N N 2.962 121.777 118.700 0.192 0.000 2.518 518 N HA 0.109 4.850 4.740 0.001 0.000 0.283 518 N C -0.931 174.433 175.510 -0.243 0.000 1.119 518 N CA -0.179 52.601 53.050 -0.451 0.000 0.983 518 N CB 0.801 39.048 38.487 -0.399 0.000 1.139 518 N HN 0.784 nan 8.380 nan 0.000 0.465 519 W N 4.206 125.191 121.300 -0.524 0.000 2.349 519 W HA 0.307 4.967 4.660 0.001 0.000 0.309 519 W C -0.969 175.417 176.519 -0.222 0.000 1.083 519 W CA -0.384 56.805 57.345 -0.261 0.000 1.224 519 W CB 0.763 30.122 29.460 -0.168 0.000 1.256 519 W HN 0.612 nan 8.180 nan 0.000 0.461 520 S N 4.530 119.953 115.700 -0.461 0.000 2.615 520 S HA 0.402 4.872 4.470 0.001 0.000 0.269 520 S C -1.168 173.166 174.600 -0.443 0.000 1.161 520 S CA -0.970 56.828 58.200 -0.671 0.000 0.817 520 S CB 1.504 63.816 63.200 -1.480 0.000 1.131 520 S HN 0.193 nan 8.310 nan 0.000 0.467 521 L N 2.199 123.217 121.223 -0.342 0.000 2.416 521 L HA 0.481 4.821 4.340 0.001 0.000 0.243 521 L C 0.601 177.422 176.870 -0.082 0.000 1.373 521 L CA 0.876 55.631 54.840 -0.143 0.000 1.227 521 L CB -1.058 40.975 42.059 -0.043 0.000 1.428 521 L HN 0.969 nan 8.230 nan 0.000 0.425 522 T N -0.057 114.376 114.554 -0.202 0.000 2.906 522 T HA 0.422 4.772 4.350 0.001 0.000 0.295 522 T C 0.768 175.361 174.700 -0.177 0.000 1.075 522 T CA -0.603 61.239 62.100 -0.432 0.000 1.005 522 T CB 1.154 69.379 68.868 -1.071 0.000 1.136 522 T HN 0.480 nan 8.240 nan 0.000 0.498 523 N N 1.459 120.023 118.700 -0.226 0.000 2.214 523 N HA 0.143 4.883 4.740 0.001 0.000 0.214 523 N C 0.156 175.594 175.510 -0.120 0.000 1.132 523 N CA -0.447 52.573 53.050 -0.050 0.000 0.856 523 N CB -0.012 38.495 38.487 0.034 0.000 1.020 523 N HN 0.516 nan 8.380 nan 0.000 0.509 524 K N 0.838 121.029 120.400 -0.348 0.000 2.380 524 K HA -0.014 4.306 4.320 0.001 0.000 0.267 524 K C -0.265 176.277 176.600 -0.098 0.000 0.990 524 K CA -0.302 55.859 56.287 -0.209 0.000 0.946 524 K CB 0.329 32.599 32.500 -0.382 0.000 0.937 524 K HN -0.020 nan 8.250 nan 0.000 0.491 525 N N 3.495 122.181 118.700 -0.024 0.000 2.968 525 N HA 0.004 4.745 4.740 0.001 0.000 0.271 525 N C -1.606 173.896 175.510 -0.013 0.000 1.174 525 N CA -0.155 52.890 53.050 -0.009 0.000 1.096 525 N CB -0.123 38.375 38.487 0.018 0.000 1.403 525 N HN 0.592 nan 8.380 nan 0.000 0.522 526 E N 1.407 121.594 120.200 -0.022 0.000 2.390 526 E HA 0.251 4.602 4.350 0.001 0.000 0.277 526 E C 0.345 176.946 176.600 0.001 0.000 0.939 526 E CA -0.802 55.600 56.400 0.004 0.000 0.769 526 E CB 0.714 30.437 29.700 0.038 0.000 1.251 526 E HN -0.132 nan 8.360 nan 0.000 0.450 527 I N 1.503 122.082 120.570 0.015 0.000 2.226 527 I HA -0.238 3.933 4.170 0.001 0.000 0.245 527 I C 2.354 178.478 176.117 0.011 0.000 1.100 527 I CA 2.066 63.367 61.300 0.002 0.000 1.374 527 I CB -1.309 36.694 38.000 0.004 0.000 1.057 527 I HN 0.714 nan 8.210 nan 0.000 0.413 528 S N 0.372 116.109 115.700 0.062 0.000 2.474 528 S HA 0.003 4.474 4.470 0.001 0.000 0.235 528 S C 1.449 176.026 174.600 -0.038 0.000 0.997 528 S CA 0.232 58.470 58.200 0.064 0.000 0.949 528 S CB -1.187 62.171 63.200 0.263 0.000 0.766 528 S HN 0.420 nan 8.310 nan 0.000 0.517 529 G N 0.517 109.278 108.800 -0.065 0.000 2.305 529 G HA2 0.455 4.415 3.960 0.001 0.000 0.243 529 G HA3 0.455 4.415 3.960 0.001 0.000 0.243 529 G C 0.866 175.642 174.900 -0.207 0.000 1.288 529 G CA -0.128 44.873 45.100 -0.165 0.000 0.901 529 G HN 0.478 nan 8.290 nan 0.000 0.516 530 A N 2.612 125.216 122.820 -0.359 0.000 2.067 530 A HA 0.392 4.712 4.320 0.001 0.000 0.217 530 A C 0.422 177.569 177.584 -0.728 0.000 1.156 530 A CA 0.453 52.153 52.037 -0.561 0.000 0.683 530 A CB 0.004 18.497 19.000 -0.845 0.000 0.808 530 A HN 0.470 nan 8.150 nan 0.000 0.455 531 F N -0.788 119.065 119.950 -0.162 0.000 2.492 531 F HA 0.405 4.932 4.527 0.001 0.000 0.327 531 F C 0.691 176.435 175.800 -0.094 0.000 1.079 531 F CA -0.909 56.992 58.000 -0.166 0.000 0.967 531 F CB 1.092 39.939 39.000 -0.255 0.000 1.169 531 F HN -0.275 nan 8.300 nan 0.000 0.472 532 T N 5.305 119.945 114.554 0.143 0.000 2.871 532 T HA 0.118 4.468 4.350 0.001 0.000 0.296 532 T C -2.256 172.494 174.700 0.084 0.000 0.998 532 T CA -0.487 61.665 62.100 0.087 0.000 1.162 532 T CB 0.090 69.014 68.868 0.094 0.000 0.947 532 T HN 0.253 nan 8.240 nan 0.000 0.536 533 P HA 0.323 nan 4.420 nan 0.000 0.280 533 P C -0.546 176.814 177.300 0.100 0.000 1.272 533 P CA -0.904 62.240 63.100 0.074 0.000 0.819 533 P CB 0.693 32.415 31.700 0.037 0.000 1.122 534 F N 0.942 120.903 119.950 0.018 0.000 2.495 534 F HA 0.265 4.793 4.527 0.000 0.000 0.365 534 F C 0.272 176.079 175.800 0.011 0.000 1.090 534 F CA 0.277 58.288 58.000 0.018 0.000 1.235 534 F CB 0.340 39.351 39.000 0.018 0.000 1.119 534 F HN 0.241 nan 8.300 nan 0.000 0.562 535 E N 7.190 126.884 120.200 -0.844 0.000 2.302 535 E HA 0.106 4.456 4.350 0.001 0.000 0.263 535 E C 0.209 176.250 176.600 -0.932 0.000 0.897 535 E CA -0.546 55.448 56.400 -0.677 0.000 0.809 535 E CB 1.526 31.049 29.700 -0.295 0.000 1.270 535 E HN 0.890 nan 8.360 nan 0.000 0.410 536 L N 5.117 125.739 121.223 -1.002 0.000 2.011 536 L HA -0.207 4.133 4.340 0.001 0.000 0.225 536 L C 1.819 178.529 176.870 -0.266 0.000 1.084 536 L CA 3.190 57.695 54.840 -0.557 0.000 0.791 536 L CB -0.630 41.357 42.059 -0.121 0.000 0.898 536 L HN 0.709 nan 8.230 nan 0.000 0.440 537 G N -2.031 106.654 108.800 -0.191 0.000 2.421 537 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 537 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 537 G C 1.831 176.669 174.900 -0.104 0.000 1.143 537 G CA 0.589 45.625 45.100 -0.107 0.000 0.784 537 G HN 0.333 nan 8.290 nan 0.000 0.541 538 R N -0.587 119.823 120.500 -0.149 0.000 2.276 538 R HA 0.144 4.484 4.340 0.001 0.000 0.195 538 R C 0.209 176.452 176.300 -0.096 0.000 0.908 538 R CA 1.234 57.273 56.100 -0.102 0.000 1.083 538 R CB 0.567 30.816 30.300 -0.085 0.000 1.182 538 R HN 0.442 nan 8.270 nan 0.000 0.608 539 T N -1.204 113.258 114.554 -0.153 0.000 2.883 539 T HA 0.448 4.799 4.350 0.001 0.000 0.301 539 T C -0.982 173.707 174.700 -0.018 0.000 1.158 539 T CA -0.983 61.078 62.100 -0.065 0.000 1.007 539 T CB 2.762 71.608 68.868 -0.036 0.000 1.186 539 T HN -0.228 nan 8.240 nan 0.000 0.499 540 D N 0.767 121.231 120.400 0.108 0.000 2.217 540 D HA 0.603 5.244 4.640 0.001 0.000 0.248 540 D C 0.117 176.534 176.300 0.195 0.000 1.008 540 D CA -0.336 53.813 54.000 0.248 0.000 0.914 540 D CB 1.744 42.662 40.800 0.196 0.000 1.182 540 D HN 0.924 nan 8.370 nan 0.000 0.451 541 A N 1.226 124.186 122.820 0.233 0.000 2.477 541 A HA 0.293 4.614 4.320 0.001 0.000 0.246 541 A C 0.448 178.101 177.584 0.115 0.000 1.078 541 A CA -0.023 52.111 52.037 0.161 0.000 0.770 541 A CB -0.083 19.011 19.000 0.157 0.000 1.011 541 A HN 0.437 nan 8.150 nan 0.000 0.494 542 T N 2.295 116.910 114.554 0.102 0.000 2.928 542 T HA 0.092 4.442 4.350 0.001 0.000 0.305 542 T C 0.229 174.943 174.700 0.024 0.000 1.035 542 T CA 0.263 62.413 62.100 0.084 0.000 1.145 542 T CB 0.197 69.115 68.868 0.084 0.000 0.963 542 T HN 0.696 nan 8.240 nan 0.000 0.545 543 D N 2.232 122.673 120.400 0.069 0.000 2.383 543 D HA 0.032 4.672 4.640 0.001 0.000 0.252 543 D C 1.072 177.404 176.300 0.054 0.000 1.166 543 D CA -0.233 53.798 54.000 0.053 0.000 0.879 543 D CB 0.661 41.500 40.800 0.065 0.000 1.164 543 D HN 0.440 nan 8.370 nan 0.000 0.462 544 L N 2.290 123.502 121.223 -0.019 0.000 2.622 544 L HA -0.018 4.322 4.340 0.001 0.000 0.233 544 L C 0.871 177.820 176.870 0.133 0.000 1.156 544 L CA 0.514 55.326 54.840 -0.047 0.000 0.866 544 L CB -0.179 41.858 42.059 -0.038 0.000 0.980 544 L HN 0.342 nan 8.230 nan 0.000 0.448 545 D N 0.890 121.335 120.400 0.077 0.000 2.392 545 D HA 0.162 4.802 4.640 0.001 0.000 0.228 545 D C -1.723 174.506 176.300 -0.118 0.000 1.074 545 D CA -2.180 51.811 54.000 -0.016 0.000 0.838 545 D CB 1.936 42.722 40.800 -0.023 0.000 1.067 545 D HN -0.112 nan 8.370 nan 0.000 0.511 546 P HA 0.124 nan 4.420 nan 0.000 0.242 546 P C 0.702 177.818 177.300 -0.306 0.000 1.197 546 P CA 0.407 63.134 63.100 -0.622 0.000 0.765 546 P CB 0.256 31.131 31.700 -1.374 0.000 0.936 547 G N 0.239 108.913 108.800 -0.210 0.000 2.760 547 G HA2 -0.126 3.834 3.960 0.001 0.000 0.246 547 G HA3 -0.126 3.834 3.960 0.001 0.000 0.246 547 G C 0.916 175.738 174.900 -0.130 0.000 1.359 547 G CA -0.252 44.772 45.100 -0.127 0.000 0.861 547 G HN 0.227 nan 8.290 nan 0.000 0.541 548 A N -0.059 122.712 122.820 -0.082 0.000 2.024 548 A HA -0.072 4.249 4.320 0.001 0.000 0.220 548 A C 2.151 179.693 177.584 -0.069 0.000 1.164 548 A CA 2.278 54.275 52.037 -0.066 0.000 0.643 548 A CB -0.808 18.168 19.000 -0.040 0.000 0.806 548 A HN 1.505 nan 8.150 nan 0.000 0.451 549 N N -1.254 117.402 118.700 -0.073 0.000 2.512 549 N HA -0.119 4.622 4.740 0.001 0.000 0.183 549 N C 0.095 175.551 175.510 -0.090 0.000 1.073 549 N CA 0.728 53.741 53.050 -0.061 0.000 0.911 549 N CB -0.341 38.122 38.487 -0.040 0.000 0.964 549 N HN 0.524 nan 8.380 nan 0.000 0.447 550 Q N -0.526 119.179 119.800 -0.159 0.000 2.457 550 Q HA -0.136 4.204 4.340 0.001 0.000 0.283 550 Q C -1.404 174.469 176.000 -0.212 0.000 1.234 550 Q CA 0.276 55.943 55.803 -0.227 0.000 0.877 550 Q CB -1.256 27.389 28.738 -0.156 0.000 1.250 550 Q HN 0.324 nan 8.270 nan 0.000 0.481 551 V N -0.121 119.677 119.914 -0.195 0.000 2.808 551 V HA 0.457 4.577 4.120 0.001 0.000 0.308 551 V C -0.402 175.685 176.094 -0.011 0.000 1.099 551 V CA -0.797 61.490 62.300 -0.022 0.000 0.920 551 V CB 1.861 33.723 31.823 0.064 0.000 1.014 551 V HN 0.258 nan 8.190 nan 0.000 0.425 552 W N 2.638 124.082 121.300 0.241 0.000 2.390 552 W HA 0.680 5.341 4.660 0.000 0.000 0.312 552 W C 0.501 177.134 176.519 0.190 0.000 1.123 552 W CA -0.601 56.881 57.345 0.228 0.000 1.202 552 W CB 1.648 31.331 29.460 0.372 0.000 1.251 552 W HN 0.719 nan 8.180 nan 0.000 0.511 553 A N 5.293 128.312 122.820 0.332 0.000 2.466 553 A HA 0.141 4.462 4.320 0.001 0.000 0.238 553 A C -1.289 176.415 177.584 0.201 0.000 1.074 553 A CA -0.570 51.593 52.037 0.210 0.000 0.774 553 A CB -0.122 18.971 19.000 0.154 0.000 1.015 553 A HN 0.416 nan 8.150 nan 0.000 0.498 554 P HA -0.192 nan 4.420 nan 0.000 0.216 554 P C 1.186 178.538 177.300 0.087 0.000 1.150 554 P CA 1.644 64.794 63.100 0.083 0.000 0.843 554 P CB 0.122 31.846 31.700 0.040 0.000 0.787 555 E N 0.306 120.561 120.200 0.092 0.000 2.482 555 E HA -0.139 4.212 4.350 0.001 0.000 0.196 555 E C 1.157 177.823 176.600 0.111 0.000 1.047 555 E CA 0.938 57.388 56.400 0.083 0.000 0.869 555 E CB -0.717 29.023 29.700 0.067 0.000 0.836 555 E HN 0.373 nan 8.360 nan 0.000 0.520 556 E N 0.177 120.475 120.200 0.163 0.000 2.478 556 E HA 0.084 4.434 4.350 0.001 0.000 0.194 556 E C -0.204 176.530 176.600 0.224 0.000 1.045 556 E CA -0.213 56.312 56.400 0.209 0.000 0.868 556 E CB 0.281 30.161 29.700 0.299 0.000 0.885 556 E HN 0.078 nan 8.360 nan 0.000 0.505 557 L N 1.325 122.646 121.223 0.164 0.000 2.334 557 L HA 0.130 4.470 4.340 0.001 0.000 0.277 557 L C 0.696 177.585 176.870 0.032 0.000 1.075 557 L CA -0.231 54.650 54.840 0.068 0.000 0.804 557 L CB 1.405 43.473 42.059 0.015 0.000 1.174 557 L HN -0.054 nan 8.230 nan 0.000 0.438 558 S N 2.770 118.459 115.700 -0.019 0.000 2.640 558 S HA 0.296 4.766 4.470 0.001 0.000 0.262 558 S C 1.398 176.030 174.600 0.052 0.000 1.232 558 S CA -0.548 57.658 58.200 0.010 0.000 0.988 558 S CB 0.296 63.483 63.200 -0.022 0.000 1.034 558 S HN 0.519 nan 8.310 nan 0.000 0.569 559 L N 0.569 121.854 121.223 0.104 0.000 2.012 559 L HA -0.122 4.219 4.340 0.001 0.000 0.210 559 L C 3.147 180.227 176.870 0.350 0.000 1.073 559 L CA 1.809 56.794 54.840 0.240 0.000 0.748 559 L CB -0.868 41.341 42.059 0.249 0.000 0.891 559 L HN 0.895 nan 8.230 nan 0.000 0.431 560 S N -0.221 115.621 115.700 0.236 0.000 2.356 560 S HA -0.147 4.324 4.470 0.001 0.000 0.223 560 S C 2.005 176.673 174.600 0.112 0.000 1.032 560 S CA 1.433 59.773 58.200 0.232 0.000 1.005 560 S CB -0.500 62.738 63.200 0.062 0.000 0.867 560 S HN 0.544 nan 8.310 nan 0.000 0.449 561 G N 0.686 109.465 108.800 -0.036 0.000 2.440 561 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 561 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 561 G C 1.326 176.090 174.900 -0.226 0.000 1.154 561 G CA 1.077 46.087 45.100 -0.150 0.000 0.767 561 G HN 0.674 nan 8.290 nan 0.000 0.552 562 E N -0.738 119.395 120.200 -0.112 0.000 2.077 562 E HA -0.201 4.149 4.350 0.001 0.000 0.193 562 E C 2.069 178.630 176.600 -0.065 0.000 0.989 562 E CA 0.972 57.311 56.400 -0.103 0.000 0.800 562 E CB -0.306 29.415 29.700 0.034 0.000 0.746 562 E HN 0.566 nan 8.360 nan 0.000 0.452 563 Y N 0.531 120.721 120.300 -0.184 0.000 2.163 563 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 563 Y C 2.056 177.799 175.900 -0.262 0.000 1.136 563 Y CA 1.566 59.378 58.100 -0.481 0.000 1.147 563 Y CB -0.221 37.622 38.460 -1.029 0.000 0.987 563 Y HN -0.104 nan 8.280 nan 0.000 0.509 564 V N 1.435 121.315 119.914 -0.057 0.000 2.427 564 V HA -0.272 3.849 4.120 0.001 0.000 0.248 564 V C 2.530 178.584 176.094 -0.066 0.000 1.051 564 V CA 2.156 64.473 62.300 0.028 0.000 1.048 564 V CB -0.784 31.137 31.823 0.163 0.000 0.666 564 V HN 0.398 nan 8.190 nan 0.000 0.456 565 R N 0.579 120.856 120.500 -0.373 0.000 2.091 565 R HA -0.188 4.153 4.340 0.001 0.000 0.238 565 R C 2.247 178.375 176.300 -0.287 0.000 1.136 565 R CA 1.816 57.553 56.100 -0.605 0.000 0.959 565 R CB -0.429 29.046 30.300 -1.375 0.000 0.856 565 R HN 0.470 nan 8.270 nan 0.000 0.437 566 A N 1.034 123.695 122.820 -0.266 0.000 1.930 566 A HA -0.092 4.228 4.320 0.001 0.000 0.217 566 A C 2.065 179.567 177.584 -0.137 0.000 1.175 566 A CA 1.003 52.938 52.037 -0.170 0.000 0.627 566 A CB -0.309 18.619 19.000 -0.120 0.000 0.815 566 A HN 0.229 nan 8.150 nan 0.000 0.443 567 R N -0.403 119.985 120.500 -0.187 0.000 2.148 567 R HA 0.103 4.444 4.340 0.001 0.000 0.223 567 R C 1.877 178.339 176.300 0.270 0.000 1.088 567 R CA 0.931 57.022 56.100 -0.015 0.000 0.985 567 R CB -0.675 29.544 30.300 -0.136 0.000 0.880 567 R HN 0.650 nan 8.270 nan 0.000 0.451 568 I N 0.664 121.390 120.570 0.260 0.000 2.233 568 I HA -0.215 3.955 4.170 0.001 0.000 0.243 568 I C 2.173 178.325 176.117 0.057 0.000 1.093 568 I CA 1.193 62.577 61.300 0.140 0.000 1.380 568 I CB -0.216 37.889 38.000 0.174 0.000 1.067 568 I HN 0.047 nan 8.210 nan 0.000 0.413 569 K N 0.712 121.141 120.400 0.049 0.000 2.209 569 K HA -0.077 4.243 4.320 0.001 0.000 0.204 569 K C 1.251 177.863 176.600 0.019 0.000 1.048 569 K CA 0.990 57.294 56.287 0.028 0.000 0.940 569 K CB -0.226 32.276 32.500 0.003 0.000 0.729 569 K HN 0.531 nan 8.250 nan 0.000 0.451 570 G N 2.044 110.858 108.800 0.024 0.000 2.160 570 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 570 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 570 G C 0.207 175.110 174.900 0.006 0.000 1.022 570 G CA 0.524 45.638 45.100 0.023 0.000 0.741 570 G HN 0.441 nan 8.290 nan 0.000 0.508 571 I N -3.187 117.379 120.570 -0.007 0.000 3.062 571 I HA 0.762 4.933 4.170 0.001 0.000 0.318 571 I C 0.607 176.722 176.117 -0.003 0.000 1.026 571 I CA -1.294 60.001 61.300 -0.008 0.000 1.096 571 I CB 0.965 38.955 38.000 -0.015 0.000 1.348 571 I HN 0.092 nan 8.210 nan 0.000 0.543 572 E N 1.212 121.415 120.200 0.004 0.000 2.398 572 E HA 0.006 4.356 4.350 0.001 0.000 0.263 572 E C -1.501 175.128 176.600 0.049 0.000 1.046 572 E CA -0.347 56.066 56.400 0.022 0.000 0.908 572 E CB 0.692 30.396 29.700 0.006 0.000 0.963 572 E HN 0.617 nan 8.360 nan 0.000 0.431 573 Y N 3.267 123.521 120.300 -0.077 0.000 2.452 573 Y HA 0.134 4.684 4.550 0.000 0.000 0.348 573 Y C -0.364 175.499 175.900 -0.061 0.000 0.985 573 Y CA -0.383 57.659 58.100 -0.096 0.000 1.214 573 Y CB 0.568 38.974 38.460 -0.090 0.000 1.136 573 Y HN 0.384 nan 8.280 nan 0.000 0.523 574 T N 5.841 120.187 114.554 -0.347 0.000 3.317 574 T HA 0.340 4.690 4.350 0.001 0.000 0.361 574 T C -2.766 171.696 174.700 -0.397 0.000 1.499 574 T CA -1.733 60.156 62.100 -0.351 0.000 1.529 574 T CB 0.347 69.121 68.868 -0.158 0.000 0.997 574 T HN 0.464 nan 8.240 nan 0.000 0.624 575 P HA 0.328 nan 4.420 nan 0.000 0.271 575 P C 0.731 177.925 177.300 -0.177 0.000 1.216 575 P CA -0.673 62.206 63.100 -0.369 0.000 0.776 575 P CB 0.885 32.336 31.700 -0.415 0.000 0.881 576 I N -1.217 119.300 120.570 -0.089 0.000 2.938 576 I HA 0.225 4.396 4.170 0.001 0.000 0.285 576 I C 0.313 176.411 176.117 -0.033 0.000 1.182 576 I CA -0.328 60.943 61.300 -0.048 0.000 1.388 576 I CB 0.231 38.221 38.000 -0.017 0.000 1.390 576 I HN 0.138 nan 8.210 nan 0.000 0.600 577 D N 3.439 123.824 120.400 -0.024 0.000 2.339 577 D HA 0.125 4.766 4.640 0.001 0.000 0.241 577 D C 0.686 176.984 176.300 -0.003 0.000 1.183 577 D CA -0.353 53.638 54.000 -0.015 0.000 0.859 577 D CB 0.844 41.635 40.800 -0.016 0.000 1.067 577 D HN 0.454 nan 8.370 nan 0.000 0.484 578 R N 2.223 122.725 120.500 0.004 0.000 2.323 578 R HA -0.018 4.322 4.340 0.001 0.000 0.198 578 R C 1.638 177.940 176.300 0.003 0.000 0.988 578 R CA 0.499 56.605 56.100 0.009 0.000 1.041 578 R CB -0.624 29.685 30.300 0.016 0.000 0.926 578 R HN 0.589 nan 8.270 nan 0.000 0.476 579 T N -2.287 112.267 114.554 -0.000 0.000 2.735 579 T HA 0.158 4.509 4.350 0.001 0.000 0.256 579 T C 1.011 175.711 174.700 -0.001 0.000 1.042 579 T CA 1.420 63.519 62.100 -0.002 0.000 1.147 579 T CB 0.048 68.913 68.868 -0.004 0.000 0.865 579 T HN 0.314 nan 8.240 nan 0.000 0.421 580 K N 0.000 120.399 120.400 -0.001 0.000 2.780 580 K HA 0.000 4.320 4.320 0.001 0.000 0.191 580 K CA 0.000 56.287 56.287 0.000 0.000 0.838 580 K CB 0.000 32.501 32.500 0.001 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543