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 3hsp_1_B DATA FIRST_RESID 298 DATA SEQUENCE PRFLKVKNWE TDVVLTDTLH LKSTLETGCT EHICMGSIML PSXXXXXXXX DATA SEQUENCE VRTKDQLFPL AKEFLDQYYS SIKRFGSKAH MDRLEEVNKE IESTSTYQLK DATA SEQUENCE DTELIYGAKH AWRNASRCVG RIQWSKLQVF DARDCTTAHG MFNYICNHVK DATA SEQUENCE YATNKGNLRS AITIFPQRTD GKHDFRVWNS QLIRYAGYKQ PDGSTLGDPA DATA SEQUENCE NVQFTEICIQ QGWKAPRGRF DVLPLLLQAN GNDPELFQIP PELVLEVPIR DATA SEQUENCE HPKFDWFKDL GLKWYGLPAV SNMLLEIGGL EFSACPFSGW YMGTEIGVRD DATA SEQUENCE YCDNSRYNIL EEVAKKMDLD MRKTSSLWKD QALVEINIAV LYSFQSDKVT DATA SEQUENCE IVDHHSATES FIKHMENEYR CRGGCPADWV WIVPPMSGSI TPVFHQEMLN DATA SEQUENCE YRLTPSFEYQ PDPWNTHVWK G 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 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P C 0.000 177.299 177.300 -0.002 0.000 1.155 298 P CA 0.000 63.101 63.100 0.002 0.000 0.800 298 P CB 0.000 31.715 31.700 0.025 0.000 0.726 299 R N 0.620 120.984 120.500 -0.226 0.000 2.285 299 R HA 0.117 4.460 4.340 0.005 0.000 0.213 299 R C -0.462 175.463 176.300 -0.624 0.000 1.068 299 R CA 1.081 56.867 56.100 -0.523 0.000 1.004 299 R CB 0.004 29.808 30.300 -0.828 0.000 0.873 299 R HN 0.168 nan 8.270 nan 0.000 0.467 300 F N -0.137 119.884 119.950 0.118 0.000 2.557 300 F HA 0.417 4.947 4.527 0.004 0.000 0.316 300 F C -0.838 175.014 175.800 0.087 0.000 1.141 300 F CA -1.008 57.062 58.000 0.116 0.000 0.922 300 F CB 1.735 40.770 39.000 0.059 0.000 1.194 300 F HN -0.269 nan 8.300 nan 0.000 0.443 301 L N 4.736 126.122 121.223 0.272 0.000 2.372 301 L HA 0.468 4.811 4.340 0.005 0.000 0.274 301 L C -0.575 176.371 176.870 0.126 0.000 0.988 301 L CA -0.873 54.027 54.840 0.100 0.000 0.833 301 L CB 1.673 43.663 42.059 -0.115 0.000 1.236 301 L HN 0.425 nan 8.230 nan 0.000 0.410 302 K N 3.429 123.879 120.400 0.082 0.000 2.218 302 K HA 0.559 4.881 4.320 0.005 0.000 0.276 302 K C -0.440 176.179 176.600 0.032 0.000 1.022 302 K CA -0.466 55.848 56.287 0.045 0.000 0.946 302 K CB 2.322 34.825 32.500 0.005 0.000 1.000 302 K HN 0.381 nan 8.250 nan 0.000 0.468 303 V N -0.938 118.974 119.914 -0.003 0.000 2.735 303 V HA 0.563 4.685 4.120 0.005 0.000 0.310 303 V C -0.375 175.668 176.094 -0.084 0.000 1.061 303 V CA -1.096 61.199 62.300 -0.008 0.000 0.913 303 V CB 1.884 33.722 31.823 0.025 0.000 1.005 303 V HN 0.740 nan 8.190 nan 0.000 0.428 304 K N 2.997 123.352 120.400 -0.075 0.000 2.259 304 K HA 0.447 4.770 4.320 0.005 0.000 0.252 304 K C -0.858 175.663 176.600 -0.130 0.000 0.936 304 K CA -0.686 55.476 56.287 -0.208 0.000 0.810 304 K CB 1.832 34.064 32.500 -0.447 0.000 1.143 304 K HN 0.907 nan 8.250 nan 0.000 0.427 305 N N 3.609 122.229 118.700 -0.134 0.000 2.426 305 N HA 0.098 4.841 4.740 0.005 0.000 0.275 305 N C -0.327 175.156 175.510 -0.045 0.000 1.019 305 N CA -0.278 52.788 53.050 0.025 0.000 0.941 305 N CB 0.536 39.053 38.487 0.050 0.000 1.123 305 N HN 0.673 nan 8.380 nan 0.000 0.486 306 W N 2.114 123.490 121.300 0.127 0.000 3.139 306 W HA 0.155 4.817 4.660 0.003 0.000 0.260 306 W C 1.860 178.427 176.519 0.081 0.000 1.312 306 W CA -0.188 57.224 57.345 0.112 0.000 1.606 306 W CB 0.445 29.997 29.460 0.154 0.000 1.118 306 W HN 0.652 nan 8.180 nan 0.000 0.675 307 E N -0.267 120.064 120.200 0.218 0.000 2.075 307 E HA -0.105 4.248 4.350 0.005 0.000 0.190 307 E C 2.302 178.920 176.600 0.030 0.000 0.969 307 E CA 1.995 58.427 56.400 0.053 0.000 0.815 307 E CB -0.178 29.474 29.700 -0.079 0.000 0.776 307 E HN 0.082 nan 8.360 nan 0.000 0.457 308 T N -2.572 111.995 114.554 0.021 0.000 3.060 308 T HA 0.099 4.452 4.350 0.005 0.000 0.249 308 T C 0.162 174.833 174.700 -0.048 0.000 1.079 308 T CA 0.497 62.590 62.100 -0.011 0.000 1.013 308 T CB 0.013 68.877 68.868 -0.008 0.000 0.975 308 T HN 0.011 nan 8.240 nan 0.000 0.518 309 D N 0.237 120.586 120.400 -0.086 0.000 3.067 309 D HA -0.133 4.510 4.640 0.005 0.000 0.216 309 D C -0.110 176.098 176.300 -0.153 0.000 1.162 309 D CA 0.652 54.555 54.000 -0.161 0.000 0.960 309 D CB -2.069 38.650 40.800 -0.135 0.000 1.129 309 D HN 0.474 nan 8.370 nan 0.000 0.408 310 V N 0.724 120.569 119.914 -0.115 0.000 2.509 310 V HA 0.034 4.157 4.120 0.005 0.000 0.297 310 V C 0.976 176.979 176.094 -0.152 0.000 1.014 310 V CA 0.139 62.371 62.300 -0.113 0.000 1.127 310 V CB 1.123 32.893 31.823 -0.088 0.000 0.925 310 V HN -0.028 nan 8.190 nan 0.000 0.480 311 V N 7.300 127.125 119.914 -0.148 0.000 2.435 311 V HA 0.493 4.616 4.120 0.005 0.000 0.290 311 V C -0.006 175.994 176.094 -0.157 0.000 1.030 311 V CA -0.486 61.720 62.300 -0.157 0.000 0.881 311 V CB 1.588 33.328 31.823 -0.138 0.000 0.983 311 V HN 0.625 nan 8.190 nan 0.000 0.445 312 L N 3.585 124.681 121.223 -0.213 0.000 2.342 312 L HA 0.657 5.000 4.340 0.005 0.000 0.271 312 L C -0.011 176.804 176.870 -0.091 0.000 1.008 312 L CA -0.413 54.270 54.840 -0.261 0.000 0.818 312 L CB 2.427 44.048 42.059 -0.729 0.000 1.296 312 L HN 0.539 nan 8.230 nan 0.000 0.427 313 T N 0.278 114.890 114.554 0.096 0.000 2.779 313 T HA 0.191 4.543 4.350 0.005 0.000 0.280 313 T C -0.723 174.215 174.700 0.397 0.000 0.987 313 T CA -0.449 61.767 62.100 0.193 0.000 0.966 313 T CB 1.323 70.235 68.868 0.073 0.000 0.933 313 T HN 0.434 nan 8.240 nan 0.000 0.442 314 D N 2.490 123.140 120.400 0.416 0.000 2.329 314 D HA 0.186 4.829 4.640 0.005 0.000 0.232 314 D C 0.941 177.461 176.300 0.365 0.000 1.088 314 D CA -0.282 53.940 54.000 0.371 0.000 0.835 314 D CB 1.495 42.529 40.800 0.391 0.000 1.078 314 D HN 0.638 nan 8.370 nan 0.000 0.495 315 T N 1.106 115.784 114.554 0.208 0.000 2.990 315 T HA -0.056 4.296 4.350 0.005 0.000 0.249 315 T C 1.904 176.504 174.700 -0.166 0.000 1.039 315 T CA -0.218 61.919 62.100 0.061 0.000 1.036 315 T CB 0.052 68.975 68.868 0.091 0.000 0.994 315 T HN 0.259 nan 8.240 nan 0.000 0.489 316 L N 3.280 124.454 121.223 -0.082 0.000 2.187 316 L HA -0.129 4.213 4.340 0.005 0.000 0.213 316 L C 2.514 179.197 176.870 -0.312 0.000 1.100 316 L CA 1.875 56.639 54.840 -0.126 0.000 0.765 316 L CB -0.987 41.061 42.059 -0.017 0.000 0.904 316 L HN 0.605 nan 8.230 nan 0.000 0.437 317 H N -1.496 117.242 119.070 -0.554 0.000 2.518 317 H HA -0.132 4.426 4.556 0.005 0.000 0.289 317 H C 1.946 176.968 175.328 -0.510 0.000 1.051 317 H CA 1.371 56.776 56.048 -1.071 0.000 1.280 317 H CB -0.659 28.534 29.762 -0.949 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.566 318 L N 0.566 121.277 121.223 -0.853 0.000 2.201 318 L HA -0.095 4.248 4.340 0.005 0.000 0.212 318 L C 1.762 178.461 176.870 -0.285 0.000 1.105 318 L CA 0.923 55.433 54.840 -0.550 0.000 0.775 318 L CB -0.139 41.611 42.059 -0.514 0.000 0.913 318 L HN 0.071 nan 8.230 nan 0.000 0.440 319 K N -0.184 120.073 120.400 -0.239 0.000 2.505 319 K HA 0.110 4.433 4.320 0.005 0.000 0.192 319 K C 0.698 177.256 176.600 -0.070 0.000 1.025 319 K CA 0.060 56.276 56.287 -0.118 0.000 1.086 319 K CB -0.154 32.301 32.500 -0.074 0.000 0.840 319 K HN 0.031 nan 8.250 nan 0.000 0.514 320 S N 1.068 116.702 115.700 -0.111 0.000 2.531 320 S HA 0.100 4.572 4.470 0.005 0.000 0.279 320 S C 0.798 175.403 174.600 0.007 0.000 1.305 320 S CA -0.187 58.001 58.200 -0.020 0.000 1.058 320 S CB 0.550 63.718 63.200 -0.053 0.000 0.899 320 S HN 0.348 nan 8.310 nan 0.000 0.493 321 T N 5.677 120.255 114.554 0.040 0.000 3.356 321 T HA 0.160 4.513 4.350 0.005 0.000 0.220 321 T C 0.950 175.668 174.700 0.031 0.000 0.963 321 T CA -0.184 61.935 62.100 0.031 0.000 1.540 321 T CB -0.419 68.471 68.868 0.037 0.000 1.320 321 T HN 0.449 nan 8.240 nan 0.000 0.448 322 L N 1.729 122.973 121.223 0.035 0.000 2.671 322 L HA 0.376 4.719 4.340 0.005 0.000 0.188 322 L C 0.342 177.236 176.870 0.040 0.000 1.165 322 L CA 0.078 54.937 54.840 0.031 0.000 0.926 322 L CB -0.032 42.041 42.059 0.022 0.000 1.664 322 L HN 0.495 nan 8.230 nan 0.000 0.512 323 E N -1.943 118.280 120.200 0.037 0.000 2.447 323 E HA 0.407 4.760 4.350 0.005 0.000 0.251 323 E C -0.121 176.506 176.600 0.045 0.000 0.910 323 E CA 0.166 56.592 56.400 0.043 0.000 0.841 323 E CB 0.707 30.428 29.700 0.035 0.000 1.403 323 E HN 0.575 nan 8.360 nan 0.000 0.400 324 T N -3.678 110.904 114.554 0.048 0.000 2.971 324 T HA 0.333 4.686 4.350 0.005 0.000 0.252 324 T C 1.365 176.092 174.700 0.045 0.000 1.022 324 T CA 0.282 62.411 62.100 0.049 0.000 0.980 324 T CB 0.475 69.378 68.868 0.058 0.000 1.044 324 T HN 0.855 nan 8.240 nan 0.000 0.501 325 G N 0.833 109.658 108.800 0.042 0.000 2.217 325 G HA2 -0.259 3.703 3.960 0.005 0.000 0.246 325 G HA3 -0.259 3.703 3.960 0.005 0.000 0.246 325 G C 0.254 175.178 174.900 0.040 0.000 0.990 325 G CA -0.209 44.916 45.100 0.042 0.000 0.627 325 G HN 0.731 nan 8.290 nan 0.000 0.522 326 C N 2.206 121.529 119.300 0.039 0.000 2.527 326 C HA 0.734 5.197 4.460 0.005 0.000 0.396 326 C C 1.312 176.319 174.990 0.027 0.000 1.289 326 C CA 0.405 59.443 59.018 0.033 0.000 2.047 326 C CB 0.404 28.163 27.740 0.030 0.000 2.568 326 C HN 0.846 nan 8.230 nan 0.000 0.573 327 T N -0.506 114.064 114.554 0.027 0.000 2.876 327 T HA 0.329 4.682 4.350 0.005 0.000 0.277 327 T C 1.051 175.740 174.700 -0.017 0.000 0.997 327 T CA -0.331 61.781 62.100 0.019 0.000 0.966 327 T CB 0.843 69.741 68.868 0.049 0.000 1.312 327 T HN 0.774 nan 8.240 nan 0.000 0.598 328 E N -0.159 119.998 120.200 -0.071 0.000 2.347 328 E HA -0.145 4.207 4.350 0.005 0.000 0.196 328 E C 0.728 177.139 176.600 -0.317 0.000 1.008 328 E CA 1.197 57.470 56.400 -0.212 0.000 0.852 328 E CB -0.420 29.095 29.700 -0.308 0.000 0.783 328 E HN 0.885 nan 8.360 nan 0.000 0.505 329 H N -0.188 118.888 119.070 0.008 0.000 2.674 329 H HA 0.499 5.057 4.556 0.004 0.000 0.274 329 H C -0.510 174.822 175.328 0.007 0.000 1.121 329 H CA -0.218 55.834 56.048 0.007 0.000 1.132 329 H CB 0.971 30.737 29.762 0.007 0.000 1.606 329 H HN 0.024 nan 8.280 nan 0.000 0.558 330 I N 0.473 121.092 120.570 0.082 0.000 2.710 330 I HA 0.190 4.363 4.170 0.005 0.000 0.290 330 I C -1.414 174.723 176.117 0.034 0.000 1.318 330 I CA -0.810 60.524 61.300 0.057 0.000 1.045 330 I CB 1.403 39.439 38.000 0.061 0.000 1.307 330 I HN 0.129 nan 8.210 nan 0.000 0.424 331 C N 8.256 127.572 119.300 0.027 0.000 2.251 331 C HA 0.552 5.015 4.460 0.005 0.000 0.323 331 C C 0.511 175.520 174.990 0.031 0.000 1.241 331 C CA -0.551 58.480 59.018 0.022 0.000 1.601 331 C CB 0.008 27.752 27.740 0.007 0.000 2.251 331 C HN 0.742 nan 8.230 nan 0.000 0.488 332 M N 5.548 125.172 119.600 0.040 0.000 3.346 332 M HA 0.222 4.705 4.480 0.005 0.000 0.240 332 M C 1.553 177.891 176.300 0.064 0.000 1.190 332 M CA -0.082 55.248 55.300 0.051 0.000 1.192 332 M CB 0.084 32.715 32.600 0.052 0.000 1.182 332 M HN 0.950 nan 8.290 nan 0.000 0.570 333 G N 1.071 109.907 108.800 0.061 0.000 2.422 333 G HA2 -0.170 3.793 3.960 0.005 0.000 0.218 333 G HA3 -0.170 3.793 3.960 0.005 0.000 0.218 333 G C 1.401 176.377 174.900 0.126 0.000 1.140 333 G CA 1.175 46.324 45.100 0.082 0.000 0.775 333 G HN 0.598 nan 8.290 nan 0.000 0.545 334 S N -0.385 115.385 115.700 0.117 0.000 2.568 334 S HA 0.382 4.855 4.470 0.005 0.000 0.232 334 S C 0.596 175.285 174.600 0.147 0.000 0.975 334 S CA -0.633 57.656 58.200 0.149 0.000 0.949 334 S CB 0.070 63.337 63.200 0.112 0.000 0.829 334 S HN 0.023 nan 8.310 nan 0.000 0.479 335 I N 2.385 123.031 120.570 0.127 0.000 2.416 335 I HA 0.203 4.376 4.170 0.005 0.000 0.288 335 I C 1.389 177.597 176.117 0.152 0.000 1.051 335 I CA 0.025 61.394 61.300 0.116 0.000 1.375 335 I CB 0.977 39.027 38.000 0.084 0.000 1.407 335 I HN 0.371 nan 8.210 nan 0.000 0.516 336 M N 5.798 125.492 119.600 0.157 0.000 2.156 336 M HA -0.031 4.452 4.480 0.005 0.000 0.264 336 M C 0.064 176.438 176.300 0.124 0.000 1.067 336 M CA 1.721 57.139 55.300 0.198 0.000 1.131 336 M CB 0.283 32.991 32.600 0.180 0.000 1.368 336 M HN 0.382 nan 8.290 nan 0.000 0.416 337 L N 1.440 122.703 121.223 0.066 0.000 2.529 337 L HA 0.391 4.734 4.340 0.005 0.000 0.246 337 L C -2.126 174.786 176.870 0.070 0.000 1.394 337 L CA -1.285 53.591 54.840 0.059 0.000 0.906 337 L CB 0.175 42.210 42.059 -0.040 0.000 1.170 337 L HN 0.078 nan 8.230 nan 0.000 0.501 338 P HA 0.580 nan 4.420 nan 0.000 0.279 338 P C -0.303 177.030 177.300 0.055 0.000 1.276 338 P CA -0.455 62.683 63.100 0.064 0.000 0.801 338 P CB 1.406 33.145 31.700 0.065 0.000 1.127 349 R N 1.582 122.060 120.500 -0.037 0.000 2.390 349 R HA 0.628 4.971 4.340 0.005 0.000 0.291 349 R C 0.505 176.780 176.300 -0.041 0.000 1.070 349 R CA 0.235 56.314 56.100 -0.035 0.000 1.014 349 R CB 1.560 31.836 30.300 -0.040 0.000 1.007 349 R HN 1.067 nan 8.270 nan 0.000 0.466 350 T N -0.834 113.702 114.554 -0.031 0.000 2.849 350 T HA 0.153 4.506 4.350 0.005 0.000 0.284 350 T C 1.138 175.795 174.700 -0.072 0.000 1.004 350 T CA -0.752 61.328 62.100 -0.034 0.000 1.021 350 T CB 1.226 70.091 68.868 -0.005 0.000 1.013 350 T HN 0.476 nan 8.240 nan 0.000 0.527 351 K N 0.522 120.864 120.400 -0.098 0.000 2.059 351 K HA -0.218 4.105 4.320 0.005 0.000 0.212 351 K C 1.935 178.450 176.600 -0.143 0.000 1.050 351 K CA 2.039 58.175 56.287 -0.251 0.000 0.927 351 K CB -0.488 31.941 32.500 -0.117 0.000 0.714 351 K HN 0.817 nan 8.250 nan 0.000 0.447 352 D N 0.990 121.450 120.400 0.100 0.000 2.192 352 D HA -0.242 4.401 4.640 0.005 0.000 0.189 352 D C 1.846 178.237 176.300 0.151 0.000 1.007 352 D CA 1.991 56.104 54.000 0.189 0.000 0.859 352 D CB 0.002 40.864 40.800 0.103 0.000 0.936 352 D HN 0.351 nan 8.370 nan 0.000 0.447 353 Q N -1.100 118.730 119.800 0.050 0.000 2.269 353 Q HA 0.008 4.351 4.340 0.005 0.000 0.201 353 Q C 2.176 178.189 176.000 0.021 0.000 0.946 353 Q CA 0.288 56.114 55.803 0.038 0.000 0.877 353 Q CB 0.086 28.833 28.738 0.015 0.000 0.963 353 Q HN 0.297 nan 8.270 nan 0.000 0.472 354 L N 0.095 121.283 121.223 -0.057 0.000 2.131 354 L HA -0.011 4.332 4.340 0.005 0.000 0.206 354 L C 1.754 178.585 176.870 -0.065 0.000 1.087 354 L CA 1.368 56.156 54.840 -0.087 0.000 0.767 354 L CB -0.357 41.603 42.059 -0.165 0.000 0.917 354 L HN -0.000 nan 8.230 nan 0.000 0.441 355 F N 0.750 120.701 119.950 0.002 0.000 2.065 355 F HA -0.180 4.349 4.527 0.004 0.000 0.298 355 F C -0.161 175.632 175.800 -0.013 0.000 1.112 355 F CA 2.087 60.069 58.000 -0.030 0.000 1.212 355 F CB -2.480 36.503 39.000 -0.028 0.000 0.975 355 F HN 0.211 nan 8.300 nan 0.000 0.476 356 P HA -0.110 nan 4.420 nan 0.000 0.217 356 P C 1.939 179.311 177.300 0.119 0.000 1.151 356 P CA 1.474 64.653 63.100 0.132 0.000 0.828 356 P CB -0.152 31.611 31.700 0.105 0.000 0.788 357 L N -0.570 120.719 121.223 0.110 0.000 2.046 357 L HA -0.124 4.219 4.340 0.005 0.000 0.208 357 L C 2.717 179.693 176.870 0.176 0.000 1.077 357 L CA 1.621 56.534 54.840 0.121 0.000 0.747 357 L CB -1.325 40.787 42.059 0.087 0.000 0.896 357 L HN -0.063 nan 8.230 nan 0.000 0.432 358 A N 0.046 122.951 122.820 0.141 0.000 1.877 358 A HA -0.240 4.082 4.320 0.005 0.000 0.216 358 A C 2.434 180.117 177.584 0.166 0.000 1.186 358 A CA 1.844 53.958 52.037 0.128 0.000 0.620 358 A CB -0.463 18.382 19.000 -0.259 0.000 0.822 358 A HN 0.295 nan 8.150 nan 0.000 0.443 359 K N -0.344 120.126 120.400 0.118 0.000 2.032 359 K HA -0.220 4.103 4.320 0.005 0.000 0.209 359 K C 2.114 178.812 176.600 0.165 0.000 1.048 359 K CA 1.755 58.114 56.287 0.119 0.000 0.927 359 K CB -0.203 32.349 32.500 0.087 0.000 0.712 359 K HN 0.641 nan 8.250 nan 0.000 0.441 360 E N -0.324 119.981 120.200 0.174 0.000 2.058 360 E HA -0.217 4.136 4.350 0.005 0.000 0.194 360 E C 1.951 178.681 176.600 0.216 0.000 0.997 360 E CA 1.336 57.841 56.400 0.175 0.000 0.801 360 E CB -0.212 29.582 29.700 0.156 0.000 0.746 360 E HN 0.332 nan 8.360 nan 0.000 0.450 361 F N 1.246 121.274 119.950 0.130 0.000 2.102 361 F HA -0.135 4.395 4.527 0.004 0.000 0.298 361 F C 1.939 177.844 175.800 0.175 0.000 1.105 361 F CA 1.280 59.373 58.000 0.154 0.000 1.239 361 F CB -0.275 38.823 39.000 0.164 0.000 0.991 361 F HN -0.020 nan 8.300 nan 0.000 0.474 362 L N -0.066 121.133 121.223 -0.040 0.000 2.156 362 L HA -0.163 4.179 4.340 0.005 0.000 0.208 362 L C 2.055 178.944 176.870 0.033 0.000 1.095 362 L CA 1.053 55.868 54.840 -0.042 0.000 0.770 362 L CB -0.820 41.354 42.059 0.191 0.000 0.914 362 L HN 0.059 nan 8.230 nan 0.000 0.439 363 D N -0.024 120.450 120.400 0.123 0.000 2.117 363 D HA -0.197 4.446 4.640 0.005 0.000 0.197 363 D C 2.292 178.643 176.300 0.085 0.000 0.987 363 D CA 1.161 55.286 54.000 0.208 0.000 0.829 363 D CB -0.119 40.900 40.800 0.365 0.000 0.961 363 D HN 0.375 nan 8.370 nan 0.000 0.460 364 Q N -0.776 119.013 119.800 -0.018 0.000 2.050 364 Q HA -0.187 4.155 4.340 0.005 0.000 0.202 364 Q C 2.070 177.866 176.000 -0.340 0.000 0.980 364 Q CA 1.134 56.884 55.803 -0.088 0.000 0.840 364 Q CB -0.285 28.465 28.738 0.019 0.000 0.898 364 Q HN 0.381 nan 8.270 nan 0.000 0.424 365 Y N 0.031 119.870 120.300 -0.767 0.000 2.097 365 Y HA -0.307 4.245 4.550 0.005 0.000 0.282 365 Y C 1.743 177.157 175.900 -0.811 0.000 1.152 365 Y CA 1.609 58.979 58.100 -1.217 0.000 1.136 365 Y CB -0.479 37.238 38.460 -1.239 0.000 0.975 365 Y HN 0.090 nan 8.280 nan 0.000 0.498 366 Y N -0.732 119.151 120.300 -0.695 0.000 2.293 366 Y HA -0.183 4.370 4.550 0.005 0.000 0.291 366 Y C 3.078 178.727 175.900 -0.419 0.000 1.137 366 Y CA 1.759 59.445 58.100 -0.691 0.000 1.202 366 Y CB -0.703 37.177 38.460 -0.966 0.000 0.990 366 Y HN 0.230 nan 8.280 nan 0.000 0.537 367 S N -0.664 114.966 115.700 -0.118 0.000 2.383 367 S HA -0.194 4.279 4.470 0.005 0.000 0.227 367 S C 2.378 176.882 174.600 -0.159 0.000 1.026 367 S CA 1.460 59.637 58.200 -0.038 0.000 0.981 367 S CB -0.635 62.547 63.200 -0.029 0.000 0.818 367 S HN 0.591 nan 8.310 nan 0.000 0.472 368 S N 2.107 117.640 115.700 -0.278 0.000 2.383 368 S HA -0.072 4.401 4.470 0.005 0.000 0.227 368 S C 1.727 176.187 174.600 -0.233 0.000 1.026 368 S CA 1.108 59.189 58.200 -0.199 0.000 0.981 368 S CB -1.015 62.103 63.200 -0.137 0.000 0.818 368 S HN 0.801 nan 8.310 nan 0.000 0.472 369 I N -1.720 118.586 120.570 -0.440 0.000 3.749 369 I HA 0.355 4.528 4.170 0.005 0.000 0.314 369 I C -0.021 175.973 176.117 -0.204 0.000 1.278 369 I CA -0.398 60.689 61.300 -0.355 0.000 1.158 369 I CB -0.730 36.931 38.000 -0.564 0.000 1.018 369 I HN 0.039 nan 8.210 nan 0.000 0.435 370 K N 1.736 122.053 120.400 -0.139 0.000 3.148 370 K HA -0.154 4.169 4.320 0.005 0.000 0.267 370 K C -0.202 176.389 176.600 -0.015 0.000 0.996 370 K CA 0.336 56.591 56.287 -0.052 0.000 0.737 370 K CB -1.087 31.390 32.500 -0.039 0.000 1.308 370 K HN 0.513 nan 8.250 nan 0.000 0.470 371 R N 0.177 120.680 120.500 0.005 0.000 2.637 371 R HA 0.136 4.479 4.340 0.005 0.000 0.446 371 R C -0.383 175.998 176.300 0.135 0.000 1.024 371 R CA -0.434 55.713 56.100 0.078 0.000 1.080 371 R CB -0.088 30.283 30.300 0.119 0.000 1.421 371 R HN 0.185 nan 8.270 nan 0.000 0.593 372 F N 1.326 121.276 119.950 0.000 0.000 2.543 372 F HA 0.316 4.846 4.527 0.005 0.000 0.375 372 F C 1.400 177.284 175.800 0.140 0.000 1.075 372 F CA 1.623 59.652 58.000 0.048 0.000 1.225 372 F CB 0.709 39.710 39.000 0.002 0.000 1.099 372 F HN 0.555 nan 8.300 nan 0.000 0.561 373 G N 3.103 111.760 108.800 -0.239 0.000 2.176 373 G HA2 -0.283 3.679 3.960 0.005 0.000 0.253 373 G HA3 -0.283 3.679 3.960 0.005 0.000 0.253 373 G C 0.299 175.111 174.900 -0.147 0.000 0.979 373 G CA 0.242 45.175 45.100 -0.278 0.000 0.641 373 G HN 1.140 nan 8.290 nan 0.000 0.530 374 S N -0.351 115.309 115.700 -0.067 0.000 2.596 374 S HA 0.444 4.916 4.470 0.005 0.000 0.260 374 S C 1.391 175.924 174.600 -0.111 0.000 1.336 374 S CA 0.621 58.790 58.200 -0.051 0.000 0.993 374 S CB 1.674 64.879 63.200 0.009 0.000 0.923 374 S HN 0.486 nan 8.310 nan 0.000 0.567 375 K N 0.666 121.019 120.400 -0.078 0.000 2.057 375 K HA -0.138 4.185 4.320 0.005 0.000 0.207 375 K C 2.289 178.827 176.600 -0.104 0.000 1.049 375 K CA 1.287 57.519 56.287 -0.092 0.000 0.931 375 K CB -0.905 31.562 32.500 -0.054 0.000 0.714 375 K HN 0.761 nan 8.250 nan 0.000 0.440 376 A N 0.771 123.557 122.820 -0.058 0.000 1.908 376 A HA -0.256 4.066 4.320 0.005 0.000 0.218 376 A C 2.052 179.501 177.584 -0.225 0.000 1.181 376 A CA 1.914 53.932 52.037 -0.030 0.000 0.627 376 A CB -1.032 18.036 19.000 0.114 0.000 0.818 376 A HN 0.647 nan 8.150 nan 0.000 0.445 377 H N -1.370 117.314 119.070 -0.643 0.000 2.290 377 H HA -0.143 4.416 4.556 0.005 0.000 0.298 377 H C 2.073 177.007 175.328 -0.656 0.000 1.087 377 H CA 1.622 56.938 56.048 -1.219 0.000 1.291 377 H CB -0.072 29.089 29.762 -1.002 0.000 1.369 377 H HN 0.337 nan 8.280 nan 0.000 0.492 378 M N 0.820 120.141 119.600 -0.464 0.000 2.117 378 M HA -0.143 4.340 4.480 0.005 0.000 0.262 378 M C 1.700 177.852 176.300 -0.246 0.000 1.065 378 M CA 1.103 56.157 55.300 -0.410 0.000 1.114 378 M CB -0.806 31.598 32.600 -0.327 0.000 1.361 378 M HN 0.320 nan 8.290 nan 0.000 0.408 379 D N -0.089 120.206 120.400 -0.174 0.000 2.123 379 D HA -0.169 4.474 4.640 0.005 0.000 0.196 379 D C 2.114 178.371 176.300 -0.072 0.000 0.992 379 D CA 1.191 55.131 54.000 -0.099 0.000 0.833 379 D CB -0.263 40.502 40.800 -0.057 0.000 0.954 379 D HN 0.145 nan 8.370 nan 0.000 0.455 380 R N 0.685 121.138 120.500 -0.078 0.000 2.066 380 R HA 0.004 4.347 4.340 0.005 0.000 0.232 380 R C 2.329 178.615 176.300 -0.023 0.000 1.131 380 R CA 0.898 56.997 56.100 -0.001 0.000 0.955 380 R CB -0.848 29.505 30.300 0.088 0.000 0.851 380 R HN 0.185 nan 8.270 nan 0.000 0.432 381 L N 0.268 121.437 121.223 -0.091 0.000 2.013 381 L HA -0.210 4.132 4.340 0.005 0.000 0.212 381 L C 2.427 179.251 176.870 -0.076 0.000 1.073 381 L CA 1.885 56.668 54.840 -0.094 0.000 0.753 381 L CB -0.558 41.389 42.059 -0.187 0.000 0.890 381 L HN 0.265 nan 8.230 nan 0.000 0.432 382 E N 0.398 120.546 120.200 -0.087 0.000 2.047 382 E HA -0.258 4.094 4.350 0.005 0.000 0.191 382 E C 2.017 178.603 176.600 -0.024 0.000 0.987 382 E CA 1.474 57.838 56.400 -0.061 0.000 0.799 382 E CB -0.066 29.592 29.700 -0.070 0.000 0.752 382 E HN 0.394 nan 8.360 nan 0.000 0.449 383 E N -0.449 119.742 120.200 -0.014 0.000 2.085 383 E HA -0.174 4.178 4.350 0.005 0.000 0.194 383 E C 1.938 178.553 176.600 0.025 0.000 0.994 383 E CA 1.526 57.935 56.400 0.014 0.000 0.801 383 E CB 0.058 29.774 29.700 0.028 0.000 0.743 383 E HN 0.183 nan 8.360 nan 0.000 0.453 384 V N 1.510 121.422 119.914 -0.003 0.000 2.379 384 V HA -0.227 3.895 4.120 0.005 0.000 0.245 384 V C 2.334 178.410 176.094 -0.029 0.000 1.044 384 V CA 1.904 64.165 62.300 -0.065 0.000 1.036 384 V CB -0.820 30.865 31.823 -0.229 0.000 0.664 384 V HN 0.372 nan 8.190 nan 0.000 0.453 385 N N 0.655 119.372 118.700 0.028 0.000 2.120 385 N HA -0.196 4.547 4.740 0.005 0.000 0.188 385 N C 1.774 177.395 175.510 0.185 0.000 1.024 385 N CA 1.715 54.863 53.050 0.165 0.000 0.852 385 N CB -0.189 38.337 38.487 0.065 0.000 1.003 385 N HN 0.441 nan 8.380 nan 0.000 0.424 386 K N 0.050 120.502 120.400 0.086 0.000 2.097 386 K HA -0.113 4.210 4.320 0.005 0.000 0.205 386 K C 1.958 178.607 176.600 0.082 0.000 1.050 386 K CA 1.100 57.433 56.287 0.076 0.000 0.938 386 K CB -0.136 32.388 32.500 0.039 0.000 0.718 386 K HN 0.361 nan 8.250 nan 0.000 0.442 387 E N 1.121 121.365 120.200 0.073 0.000 2.051 387 E HA -0.184 4.169 4.350 0.005 0.000 0.192 387 E C 1.962 178.601 176.600 0.065 0.000 0.991 387 E CA 1.012 57.457 56.400 0.075 0.000 0.799 387 E CB 0.015 29.777 29.700 0.103 0.000 0.748 387 E HN 0.208 nan 8.360 nan 0.000 0.449 388 I N 1.045 121.641 120.570 0.044 0.000 2.099 388 I HA -0.304 3.869 4.170 0.005 0.000 0.239 388 I C 2.713 178.820 176.117 -0.017 0.000 1.066 388 I CA 1.626 62.888 61.300 -0.063 0.000 1.324 388 I CB -0.523 37.271 38.000 -0.344 0.000 1.037 388 I HN 0.261 nan 8.210 nan 0.000 0.401 389 E N 0.571 120.859 120.200 0.146 0.000 2.136 389 E HA -0.342 4.011 4.350 0.005 0.000 0.202 389 E C 2.173 178.827 176.600 0.091 0.000 1.019 389 E CA 2.192 58.709 56.400 0.195 0.000 0.819 389 E CB -0.040 29.788 29.700 0.213 0.000 0.739 389 E HN 0.467 nan 8.360 nan 0.000 0.458 390 S N -1.086 114.654 115.700 0.067 0.000 2.371 390 S HA -0.068 4.405 4.470 0.005 0.000 0.219 390 S C 2.091 176.708 174.600 0.028 0.000 1.040 390 S CA 1.469 59.696 58.200 0.044 0.000 0.958 390 S CB -0.142 63.084 63.200 0.043 0.000 0.860 390 S HN 0.453 nan 8.310 nan 0.000 0.487 391 T N -2.543 112.025 114.554 0.024 0.000 3.040 391 T HA 0.379 4.731 4.350 0.005 0.000 0.250 391 T C 0.919 175.615 174.700 -0.006 0.000 1.058 391 T CA 0.943 63.050 62.100 0.011 0.000 0.988 391 T CB -0.030 68.847 68.868 0.016 0.000 0.993 391 T HN 0.449 nan 8.240 nan 0.000 0.519 392 S N -0.737 114.953 115.700 -0.016 0.000 2.261 392 S HA -0.166 4.307 4.470 0.005 0.000 0.247 392 S C 0.462 175.028 174.600 -0.057 0.000 1.195 392 S CA 1.485 59.657 58.200 -0.047 0.000 1.464 392 S CB -1.957 61.222 63.200 -0.036 0.000 1.835 392 S HN 0.883 nan 8.310 nan 0.000 0.598 393 T N -0.151 114.391 114.554 -0.019 0.000 2.633 393 T HA 0.768 5.120 4.350 0.005 0.000 0.262 393 T C -1.726 173.054 174.700 0.133 0.000 0.920 393 T CA 0.097 62.198 62.100 0.002 0.000 1.062 393 T CB 1.390 70.217 68.868 -0.067 0.000 1.390 393 T HN 0.672 nan 8.240 nan 0.000 0.549 394 Y N -0.755 119.503 120.300 -0.070 0.000 2.689 394 Y HA 0.745 5.298 4.550 0.004 0.000 0.333 394 Y C -1.649 174.241 175.900 -0.017 0.000 1.208 394 Y CA -1.253 56.829 58.100 -0.030 0.000 1.055 394 Y CB 0.799 39.254 38.460 -0.009 0.000 1.304 394 Y HN 0.310 nan 8.280 nan 0.000 0.455 395 Q N 2.380 122.183 119.800 0.004 0.000 2.316 395 Q HA 0.475 4.817 4.340 0.005 0.000 0.264 395 Q C -0.815 175.199 176.000 0.023 0.000 0.987 395 Q CA -0.731 55.032 55.803 -0.067 0.000 0.852 395 Q CB 2.676 31.419 28.738 0.009 0.000 1.287 395 Q HN 0.835 nan 8.270 nan 0.000 0.448 396 L N 2.458 123.656 121.223 -0.041 0.000 2.426 396 L HA 0.156 4.499 4.340 0.005 0.000 0.271 396 L C 0.828 177.726 176.870 0.047 0.000 1.169 396 L CA -0.330 54.547 54.840 0.061 0.000 0.836 396 L CB 0.258 42.336 42.059 0.031 0.000 1.112 396 L HN 0.214 nan 8.230 nan 0.000 0.465 397 K N 1.713 122.141 120.400 0.047 0.000 2.276 397 K HA 0.020 4.343 4.320 0.005 0.000 0.259 397 K C 0.520 177.101 176.600 -0.031 0.000 1.001 397 K CA -0.282 56.008 56.287 0.006 0.000 0.927 397 K CB 0.513 33.008 32.500 -0.008 0.000 0.969 397 K HN 0.436 nan 8.250 nan 0.000 0.490 398 D N 0.670 121.054 120.400 -0.027 0.000 2.123 398 D HA -0.157 4.486 4.640 0.005 0.000 0.196 398 D C 1.665 177.938 176.300 -0.044 0.000 0.992 398 D CA 2.140 56.117 54.000 -0.038 0.000 0.833 398 D CB -0.231 40.555 40.800 -0.023 0.000 0.954 398 D HN 0.741 nan 8.370 nan 0.000 0.455 399 T N -1.185 113.341 114.554 -0.047 0.000 2.777 399 T HA -0.109 4.243 4.350 0.005 0.000 0.266 399 T C 1.790 176.422 174.700 -0.114 0.000 1.040 399 T CA 1.046 63.127 62.100 -0.031 0.000 1.141 399 T CB -0.402 68.474 68.868 0.012 0.000 0.868 399 T HN 0.202 nan 8.240 nan 0.000 0.444 400 E N 0.864 120.885 120.200 -0.299 0.000 2.150 400 E HA 0.025 4.378 4.350 0.005 0.000 0.193 400 E C 2.062 178.706 176.600 0.073 0.000 0.985 400 E CA 0.808 57.013 56.400 -0.326 0.000 0.814 400 E CB -0.267 29.289 29.700 -0.240 0.000 0.752 400 E HN 0.352 nan 8.360 nan 0.000 0.466 401 L N 0.799 122.014 121.223 -0.012 0.000 2.109 401 L HA -0.094 4.249 4.340 0.005 0.000 0.207 401 L C 1.990 178.834 176.870 -0.044 0.000 1.086 401 L CA 1.241 56.036 54.840 -0.075 0.000 0.760 401 L CB -0.023 41.939 42.059 -0.162 0.000 0.910 401 L HN 0.088 nan 8.230 nan 0.000 0.437 402 I N -1.495 119.076 120.570 0.002 0.000 2.142 402 I HA -0.342 3.831 4.170 0.005 0.000 0.240 402 I C 2.383 178.595 176.117 0.158 0.000 1.078 402 I CA 1.772 63.094 61.300 0.038 0.000 1.343 402 I CB -0.553 37.468 38.000 0.034 0.000 1.046 402 I HN 0.332 nan 8.210 nan 0.000 0.405 403 Y N 1.810 122.194 120.300 0.140 0.000 2.128 403 Y HA -0.241 4.311 4.550 0.005 0.000 0.284 403 Y C 2.378 178.485 175.900 0.346 0.000 1.154 403 Y CA 1.755 60.029 58.100 0.291 0.000 1.149 403 Y CB -0.818 37.816 38.460 0.292 0.000 0.976 403 Y HN 0.096 nan 8.280 nan 0.000 0.505 404 G N -0.232 108.757 108.800 0.314 0.000 2.421 404 G HA2 -0.265 3.698 3.960 0.005 0.000 0.216 404 G HA3 -0.265 3.698 3.960 0.005 0.000 0.216 404 G C 1.823 176.692 174.900 -0.052 0.000 1.171 404 G CA 1.088 46.267 45.100 0.133 0.000 0.775 404 G HN 0.628 nan 8.290 nan 0.000 0.543 405 A N 0.809 123.589 122.820 -0.066 0.000 1.902 405 A HA -0.013 4.309 4.320 0.005 0.000 0.217 405 A C 2.311 179.925 177.584 0.050 0.000 1.181 405 A CA 2.006 53.994 52.037 -0.081 0.000 0.623 405 A CB -0.366 18.591 19.000 -0.072 0.000 0.818 405 A HN 0.383 nan 8.150 nan 0.000 0.443 406 K N -1.425 119.049 120.400 0.123 0.000 2.097 406 K HA -0.157 4.166 4.320 0.005 0.000 0.206 406 K C 1.924 178.567 176.600 0.071 0.000 1.049 406 K CA 1.696 58.131 56.287 0.247 0.000 0.933 406 K CB -0.291 32.394 32.500 0.307 0.000 0.717 406 K HN 0.652 nan 8.250 nan 0.000 0.442 407 H N -0.124 118.866 119.070 -0.134 0.000 2.428 407 H HA 0.048 4.607 4.556 0.005 0.000 0.296 407 H C 1.881 177.076 175.328 -0.221 0.000 1.062 407 H CA 1.155 57.018 56.048 -0.308 0.000 1.350 407 H CB -0.001 29.474 29.762 -0.478 0.000 1.403 407 H HN 0.244 nan 8.280 nan 0.000 0.533 408 A N 0.295 123.034 122.820 -0.135 0.000 1.933 408 A HA -0.197 4.126 4.320 0.005 0.000 0.218 408 A C 1.995 179.592 177.584 0.022 0.000 1.175 408 A CA 1.380 53.251 52.037 -0.277 0.000 0.628 408 A CB -0.852 17.636 19.000 -0.853 0.000 0.814 408 A HN 0.590 nan 8.150 nan 0.000 0.444 409 W N 0.845 122.117 121.300 -0.046 0.000 2.379 409 W HA -0.081 4.582 4.660 0.004 0.000 0.307 409 W C 2.324 178.780 176.519 -0.105 0.000 1.200 409 W CA 1.342 58.692 57.345 0.008 0.000 1.297 409 W CB -0.719 28.752 29.460 0.020 0.000 1.140 409 W HN 0.354 nan 8.180 nan 0.000 0.507 410 R N 0.260 120.639 120.500 -0.200 0.000 2.117 410 R HA -0.204 4.138 4.340 0.005 0.000 0.243 410 R C 1.491 177.599 176.300 -0.321 0.000 1.143 410 R CA 1.893 57.626 56.100 -0.611 0.000 0.968 410 R CB -0.476 29.085 30.300 -1.231 0.000 0.863 410 R HN 0.091 nan 8.270 nan 0.000 0.444 411 N N -0.093 118.496 118.700 -0.185 0.000 2.398 411 N HA 0.039 4.781 4.740 0.005 0.000 0.188 411 N C -0.551 174.927 175.510 -0.055 0.000 1.122 411 N CA 0.543 53.524 53.050 -0.116 0.000 0.866 411 N CB 0.683 39.114 38.487 -0.093 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.462 412 A N 0.938 123.772 122.820 0.025 0.000 2.457 412 A HA 0.216 4.539 4.320 0.005 0.000 0.298 412 A C 1.365 178.955 177.584 0.011 0.000 1.288 412 A CA -0.308 51.755 52.037 0.042 0.000 0.956 412 A CB -0.066 19.016 19.000 0.136 0.000 1.135 412 A HN 0.252 nan 8.150 nan 0.000 0.535 413 S N 2.724 118.390 115.700 -0.056 0.000 2.474 413 S HA -0.113 4.360 4.470 0.005 0.000 0.235 413 S C 1.415 175.993 174.600 -0.037 0.000 0.997 413 S CA 0.892 59.062 58.200 -0.050 0.000 0.949 413 S CB -0.170 62.966 63.200 -0.106 0.000 0.766 413 S HN 0.754 nan 8.310 nan 0.000 0.517 414 R N -0.400 120.047 120.500 -0.089 0.000 2.317 414 R HA 0.273 4.616 4.340 0.005 0.000 0.208 414 R C 0.147 176.482 176.300 0.058 0.000 0.914 414 R CA 0.011 56.077 56.100 -0.057 0.000 1.060 414 R CB -0.027 30.034 30.300 -0.399 0.000 1.015 414 R HN 0.433 nan 8.270 nan 0.000 0.498 415 C N 0.613 119.937 119.300 0.040 0.000 2.285 415 C HA 0.241 4.703 4.460 0.005 0.000 0.335 415 C C 1.861 176.855 174.990 0.007 0.000 1.267 415 C CA -0.648 58.422 59.018 0.086 0.000 1.762 415 C CB 0.636 28.491 27.740 0.192 0.000 2.365 415 C HN 0.255 nan 8.230 nan 0.000 0.527 416 V N 6.008 125.879 119.914 -0.072 0.000 3.306 416 V HA 0.183 4.306 4.120 0.005 0.000 0.264 416 V C 1.887 178.036 176.094 0.093 0.000 1.149 416 V CA 2.073 64.246 62.300 -0.211 0.000 1.143 416 V CB -0.134 31.558 31.823 -0.218 0.000 0.767 416 V HN 1.091 nan 8.190 nan 0.000 0.476 417 G N -0.602 108.275 108.800 0.129 0.000 3.181 417 G HA2 -0.018 3.945 3.960 0.005 0.000 0.219 417 G HA3 -0.018 3.945 3.960 0.005 0.000 0.219 417 G C 1.342 176.280 174.900 0.064 0.000 1.182 417 G CA -0.254 44.929 45.100 0.138 0.000 0.791 417 G HN 0.454 nan 8.290 nan 0.000 0.537 418 R N -0.314 120.161 120.500 -0.041 0.000 2.280 418 R HA 0.158 4.500 4.340 0.005 0.000 0.207 418 R C 2.096 177.897 176.300 -0.832 0.000 1.043 418 R CA 0.046 55.835 56.100 -0.519 0.000 1.006 418 R CB -0.179 29.915 30.300 -0.344 0.000 0.885 418 R HN 0.450 nan 8.270 nan 0.000 0.467 419 I N 1.189 121.379 120.570 -0.633 0.000 2.399 419 I HA -0.299 3.874 4.170 0.005 0.000 0.254 419 I C 1.450 177.377 176.117 -0.316 0.000 1.146 419 I CA 1.479 62.531 61.300 -0.413 0.000 1.412 419 I CB 0.155 38.111 38.000 -0.074 0.000 1.076 419 I HN 0.178 nan 8.210 nan 0.000 0.432 420 Q N 0.520 120.098 119.800 -0.369 0.000 2.444 420 Q HA -0.114 4.228 4.340 0.005 0.000 0.206 420 Q C 1.629 177.164 176.000 -0.775 0.000 0.948 420 Q CA 0.612 56.192 55.803 -0.372 0.000 0.946 420 Q CB -0.251 28.431 28.738 -0.093 0.000 1.027 420 Q HN 0.822 nan 8.270 nan 0.000 0.513 421 W N 1.077 121.695 121.300 -1.135 0.000 2.342 421 W HA -0.181 4.482 4.660 0.005 0.000 0.297 421 W C 1.311 177.510 176.519 -0.535 0.000 1.213 421 W CA 1.433 57.945 57.345 -1.387 0.000 1.251 421 W CB -1.168 27.632 29.460 -1.099 0.000 1.136 421 W HN 0.148 nan 8.180 nan 0.000 0.526 422 S N 0.801 115.612 115.700 -1.482 0.000 2.555 422 S HA -0.020 4.453 4.470 0.005 0.000 0.230 422 S C 1.314 175.624 174.600 -0.484 0.000 0.978 422 S CA 0.739 58.197 58.200 -1.236 0.000 0.934 422 S CB -0.425 61.920 63.200 -1.426 0.000 0.766 422 S HN 0.382 nan 8.310 nan 0.000 0.533 423 K N 0.484 120.712 120.400 -0.286 0.000 2.372 423 K HA 0.339 4.661 4.320 0.005 0.000 0.200 423 K C -0.226 176.422 176.600 0.081 0.000 1.022 423 K CA -0.428 55.817 56.287 -0.070 0.000 1.125 423 K CB 0.087 32.575 32.500 -0.021 0.000 0.855 423 K HN 0.243 nan 8.250 nan 0.000 0.524 424 L N 2.312 123.642 121.223 0.178 0.000 2.578 424 L HA -0.065 4.278 4.340 0.005 0.000 0.279 424 L C 0.030 176.895 176.870 -0.010 0.000 1.227 424 L CA 0.595 55.547 54.840 0.186 0.000 0.900 424 L CB 0.289 42.521 42.059 0.287 0.000 1.144 424 L HN 0.077 nan 8.230 nan 0.000 0.496 425 Q N 3.767 123.506 119.800 -0.100 0.000 2.314 425 Q HA 0.390 4.732 4.340 0.005 0.000 0.257 425 Q C -1.317 174.331 176.000 -0.586 0.000 0.975 425 Q CA -0.181 55.397 55.803 -0.376 0.000 0.933 425 Q CB 0.931 29.372 28.738 -0.495 0.000 1.195 425 Q HN 0.504 nan 8.270 nan 0.000 0.426 426 V N 6.028 125.622 119.914 -0.533 0.000 2.383 426 V HA 0.396 4.519 4.120 0.005 0.000 0.275 426 V C -0.605 175.126 176.094 -0.606 0.000 1.036 426 V CA -0.491 61.538 62.300 -0.451 0.000 0.889 426 V CB 0.375 32.058 31.823 -0.234 0.000 0.985 426 V HN 0.630 nan 8.190 nan 0.000 0.459 427 F N 2.728 122.543 119.950 -0.225 0.000 2.385 427 F HA 0.373 4.902 4.527 0.005 0.000 0.360 427 F C 0.430 176.061 175.800 -0.282 0.000 1.122 427 F CA -1.167 56.698 58.000 -0.226 0.000 1.090 427 F CB 1.117 39.992 39.000 -0.209 0.000 1.150 427 F HN 0.428 nan 8.300 nan 0.000 0.472 428 D N 3.270 123.635 120.400 -0.059 0.000 2.393 428 D HA 0.367 5.009 4.640 0.005 0.000 0.232 428 D C 0.133 176.262 176.300 -0.284 0.000 1.192 428 D CA 0.062 53.956 54.000 -0.177 0.000 0.882 428 D CB 1.149 41.887 40.800 -0.104 0.000 1.038 428 D HN 0.610 nan 8.370 nan 0.000 0.499 429 A N 4.529 127.003 122.820 -0.576 0.000 2.630 429 A HA 0.165 4.488 4.320 0.005 0.000 0.290 429 A C 1.527 178.822 177.584 -0.482 0.000 1.267 429 A CA -0.394 51.053 52.037 -0.984 0.000 0.950 429 A CB 0.005 17.908 19.000 -1.827 0.000 1.144 429 A HN 0.529 nan 8.150 nan 0.000 0.527 430 R N 0.462 120.806 120.500 -0.260 0.000 2.307 430 R HA -0.049 4.294 4.340 0.005 0.000 0.199 430 R C 0.591 176.848 176.300 -0.072 0.000 1.000 430 R CA 1.053 57.066 56.100 -0.145 0.000 1.023 430 R CB 0.041 30.299 30.300 -0.069 0.000 0.908 430 R HN 0.631 nan 8.270 nan 0.000 0.473 431 D N -0.624 119.768 120.400 -0.013 0.000 2.340 431 D HA -0.062 4.581 4.640 0.005 0.000 0.220 431 D C 0.267 176.652 176.300 0.141 0.000 1.039 431 D CA -0.241 53.801 54.000 0.071 0.000 0.866 431 D CB -0.447 40.414 40.800 0.101 0.000 0.913 431 D HN -0.004 nan 8.370 nan 0.000 0.523 432 C N 1.326 120.713 119.300 0.144 0.000 2.637 432 C HA 0.454 4.917 4.460 0.005 0.000 0.418 432 C C 1.845 177.025 174.990 0.316 0.000 1.319 432 C CA 0.703 59.897 59.018 0.294 0.000 1.949 432 C CB -0.065 27.912 27.740 0.396 0.000 2.639 432 C HN 0.568 nan 8.230 nan 0.000 0.594 433 T N 0.535 115.311 114.554 0.369 0.000 2.969 433 T HA 0.261 4.613 4.350 0.005 0.000 0.258 433 T C 0.364 175.246 174.700 0.303 0.000 0.962 433 T CA 0.635 62.966 62.100 0.385 0.000 0.903 433 T CB -0.091 68.916 68.868 0.232 0.000 1.177 433 T HN 0.877 nan 8.240 nan 0.000 0.511 434 T N -1.750 112.967 114.554 0.272 0.000 2.883 434 T HA 0.801 5.154 4.350 0.005 0.000 0.296 434 T C 1.346 176.153 174.700 0.178 0.000 1.117 434 T CA -0.218 61.992 62.100 0.183 0.000 1.006 434 T CB 1.493 70.475 68.868 0.190 0.000 1.191 434 T HN 0.090 nan 8.240 nan 0.000 0.508 435 A N -0.008 122.897 122.820 0.142 0.000 1.969 435 A HA 0.000 4.323 4.320 0.005 0.000 0.218 435 A C 1.928 179.505 177.584 -0.010 0.000 1.169 435 A CA 1.597 53.694 52.037 0.100 0.000 0.635 435 A CB -1.328 17.785 19.000 0.190 0.000 0.810 435 A HN 0.990 nan 8.150 nan 0.000 0.445 436 H N -0.743 118.390 119.070 0.105 0.000 2.395 436 H HA 0.035 4.593 4.556 0.005 0.000 0.299 436 H C 2.374 177.703 175.328 0.000 0.000 1.070 436 H CA 1.389 57.437 56.048 0.000 0.000 1.356 436 H CB -0.270 29.586 29.762 0.157 0.000 1.401 436 H HN 0.471 nan 8.280 nan 0.000 0.524 437 G N 0.169 109.093 108.800 0.207 0.000 2.440 437 G HA2 -0.279 3.684 3.960 0.005 0.000 0.218 437 G HA3 -0.279 3.684 3.960 0.005 0.000 0.218 437 G C 1.613 176.678 174.900 0.274 0.000 1.154 437 G CA 1.053 46.283 45.100 0.215 0.000 0.767 437 G HN 0.293 nan 8.290 nan 0.000 0.552 438 M N -0.574 119.136 119.600 0.183 0.000 2.117 438 M HA 0.049 4.531 4.480 0.005 0.000 0.262 438 M C 2.310 178.665 176.300 0.092 0.000 1.065 438 M CA 1.154 56.524 55.300 0.116 0.000 1.114 438 M CB -0.374 32.072 32.600 -0.257 0.000 1.361 438 M HN 0.256 nan 8.290 nan 0.000 0.408 439 F N 1.591 121.344 119.950 -0.328 0.000 2.161 439 F HA -0.251 4.279 4.527 0.005 0.000 0.300 439 F C 2.023 177.714 175.800 -0.182 0.000 1.089 439 F CA 2.017 59.747 58.000 -0.451 0.000 1.282 439 F CB -0.520 37.802 39.000 -1.131 0.000 1.010 439 F HN 0.182 nan 8.300 nan 0.000 0.485 440 N N -0.837 117.724 118.700 -0.230 0.000 2.106 440 N HA -0.228 4.515 4.740 0.005 0.000 0.188 440 N C 1.890 177.246 175.510 -0.257 0.000 1.029 440 N CA 1.765 54.635 53.050 -0.300 0.000 0.848 440 N CB -0.687 37.693 38.487 -0.177 0.000 1.007 440 N HN 0.333 nan 8.380 nan 0.000 0.423 441 Y N 0.727 120.980 120.300 -0.078 0.000 2.165 441 Y HA -0.055 4.498 4.550 0.005 0.000 0.286 441 Y C 2.154 178.004 175.900 -0.082 0.000 1.155 441 Y CA 1.247 59.314 58.100 -0.055 0.000 1.164 441 Y CB -0.299 38.233 38.460 0.119 0.000 0.978 441 Y HN 0.139 nan 8.280 nan 0.000 0.513 442 I N -1.772 118.874 120.570 0.125 0.000 2.252 442 I HA -0.336 3.837 4.170 0.005 0.000 0.245 442 I C 2.312 178.356 176.117 -0.122 0.000 1.102 442 I CA 0.883 62.195 61.300 0.021 0.000 1.385 442 I CB -0.484 37.525 38.000 0.015 0.000 1.064 442 I HN 0.260 nan 8.210 nan 0.000 0.414 443 C N 0.865 119.976 119.300 -0.315 0.000 2.413 443 C HA -0.158 4.304 4.460 0.005 0.000 0.276 443 C C 2.603 177.490 174.990 -0.171 0.000 1.248 443 C CA 0.973 59.798 59.018 -0.320 0.000 1.742 443 C CB -1.416 26.006 27.740 -0.531 0.000 2.017 443 C HN 0.555 nan 8.230 nan 0.000 0.481 444 N N -0.324 118.266 118.700 -0.182 0.000 2.188 444 N HA -0.112 4.631 4.740 0.005 0.000 0.184 444 N C 1.444 176.860 175.510 -0.157 0.000 1.018 444 N CA 1.281 54.216 53.050 -0.192 0.000 0.858 444 N CB -0.809 37.500 38.487 -0.297 0.000 0.989 444 N HN 0.763 nan 8.380 nan 0.000 0.426 445 H N 0.361 119.283 119.070 -0.247 0.000 2.290 445 H HA -0.034 4.525 4.556 0.004 0.000 0.298 445 H C 1.815 177.175 175.328 0.054 0.000 1.087 445 H CA 1.629 57.613 56.048 -0.106 0.000 1.291 445 H CB 0.107 29.853 29.762 -0.026 0.000 1.369 445 H HN -0.104 nan 8.280 nan 0.000 0.492 446 V N 0.955 121.014 119.914 0.242 0.000 2.287 446 V HA -0.254 3.868 4.120 0.005 0.000 0.248 446 V C 2.515 178.688 176.094 0.130 0.000 1.053 446 V CA 2.261 64.659 62.300 0.163 0.000 1.027 446 V CB -0.522 31.314 31.823 0.023 0.000 0.646 446 V HN 0.416 nan 8.190 nan 0.000 0.447 447 K N -1.038 119.407 120.400 0.076 0.000 2.025 447 K HA -0.220 4.103 4.320 0.005 0.000 0.207 447 K C 2.270 178.923 176.600 0.088 0.000 1.049 447 K CA 1.845 58.164 56.287 0.054 0.000 0.933 447 K CB -0.348 32.162 32.500 0.016 0.000 0.714 447 K HN 0.524 nan 8.250 nan 0.000 0.438 448 Y N 0.871 121.181 120.300 0.016 0.000 2.097 448 Y HA -0.286 4.267 4.550 0.004 0.000 0.282 448 Y C 1.982 177.943 175.900 0.102 0.000 1.152 448 Y CA 2.002 60.142 58.100 0.066 0.000 1.136 448 Y CB -0.486 38.042 38.460 0.114 0.000 0.975 448 Y HN 0.148 nan 8.280 nan 0.000 0.498 449 A N -0.667 122.305 122.820 0.253 0.000 1.902 449 A HA -0.164 4.158 4.320 0.005 0.000 0.217 449 A C 2.213 179.850 177.584 0.090 0.000 1.181 449 A CA 2.229 54.380 52.037 0.190 0.000 0.623 449 A CB -1.359 17.831 19.000 0.317 0.000 0.818 449 A HN 0.538 nan 8.150 nan 0.000 0.443 450 T N -0.114 114.495 114.554 0.092 0.000 2.708 450 T HA -0.145 4.208 4.350 0.005 0.000 0.266 450 T C 1.142 175.844 174.700 0.003 0.000 1.037 450 T CA 1.426 63.566 62.100 0.066 0.000 1.146 450 T CB -0.433 68.473 68.868 0.063 0.000 0.865 450 T HN 0.643 nan 8.240 nan 0.000 0.435 451 N N 1.040 119.712 118.700 -0.047 0.000 2.716 451 N HA -0.232 4.511 4.740 0.005 0.000 0.250 451 N C -0.190 175.288 175.510 -0.055 0.000 1.033 451 N CA 0.878 53.874 53.050 -0.090 0.000 0.727 451 N CB -1.499 36.893 38.487 -0.159 0.000 0.950 451 N HN 0.627 nan 8.380 nan 0.000 0.541 452 K N -2.941 117.441 120.400 -0.031 0.000 3.130 452 K HA -0.230 4.092 4.320 0.005 0.000 0.282 452 K C 1.004 177.584 176.600 -0.033 0.000 1.145 452 K CA 1.079 57.349 56.287 -0.028 0.000 0.831 452 K CB -1.734 30.747 32.500 -0.032 0.000 1.226 452 K HN 0.928 nan 8.250 nan 0.000 0.478 453 G N 0.295 109.081 108.800 -0.023 0.000 2.253 453 G HA2 -0.270 3.693 3.960 0.005 0.000 0.209 453 G HA3 -0.270 3.693 3.960 0.005 0.000 0.209 453 G C -0.186 174.695 174.900 -0.033 0.000 0.997 453 G CA -0.017 45.069 45.100 -0.023 0.000 0.640 453 G HN 0.294 nan 8.290 nan 0.000 0.496 454 N N 1.503 120.171 118.700 -0.053 0.000 2.868 454 N HA 0.483 5.226 4.740 0.005 0.000 0.252 454 N C 0.249 175.715 175.510 -0.073 0.000 1.130 454 N CA -0.388 52.611 53.050 -0.086 0.000 1.026 454 N CB -0.114 38.320 38.487 -0.089 0.000 1.335 454 N HN 0.179 nan 8.380 nan 0.000 0.516 455 L N 2.392 123.589 121.223 -0.044 0.000 2.456 455 L HA 0.284 4.626 4.340 0.005 0.000 0.272 455 L C 0.819 177.791 176.870 0.170 0.000 1.189 455 L CA 0.600 55.499 54.840 0.098 0.000 0.846 455 L CB 0.337 42.560 42.059 0.274 0.000 1.111 455 L HN 0.367 nan 8.230 nan 0.000 0.475 456 R N 0.853 121.476 120.500 0.206 0.000 2.561 456 R HA 0.439 4.782 4.340 0.005 0.000 0.297 456 R C -0.484 176.005 176.300 0.315 0.000 0.969 456 R CA -0.654 55.600 56.100 0.257 0.000 0.879 456 R CB 1.809 32.114 30.300 0.008 0.000 1.178 456 R HN 0.748 nan 8.270 nan 0.000 0.445 457 S N 1.652 117.544 115.700 0.320 0.000 2.562 457 S HA 0.568 5.040 4.470 0.005 0.000 0.281 457 S C -0.013 174.643 174.600 0.094 0.000 1.333 457 S CA -0.356 57.914 58.200 0.116 0.000 1.052 457 S CB 1.302 64.521 63.200 0.032 0.000 0.884 457 S HN 0.721 nan 8.310 nan 0.000 0.506 458 A N 2.757 125.573 122.820 -0.006 0.000 2.612 458 A HA 0.796 5.119 4.320 0.005 0.000 0.293 458 A C -1.181 176.365 177.584 -0.063 0.000 1.075 458 A CA -0.850 51.108 52.037 -0.131 0.000 0.680 458 A CB 1.222 20.102 19.000 -0.201 0.000 1.279 458 A HN 1.277 nan 8.150 nan 0.000 0.411 459 I N 0.499 121.028 120.570 -0.068 0.000 2.656 459 I HA 0.632 4.805 4.170 0.005 0.000 0.292 459 I C -1.026 175.162 176.117 0.118 0.000 1.144 459 I CA -0.062 61.319 61.300 0.136 0.000 1.038 459 I CB 2.375 40.422 38.000 0.077 0.000 1.244 459 I HN 0.614 nan 8.210 nan 0.000 0.420 460 T N 7.932 122.615 114.554 0.215 0.000 2.779 460 T HA 0.592 4.944 4.350 0.005 0.000 0.280 460 T C -0.368 174.140 174.700 -0.320 0.000 0.987 460 T CA -0.249 61.826 62.100 -0.041 0.000 0.966 460 T CB 0.978 69.832 68.868 -0.024 0.000 0.933 460 T HN 0.315 nan 8.240 nan 0.000 0.442 461 I N 3.826 124.099 120.570 -0.495 0.000 2.411 461 I HA 0.413 4.586 4.170 0.005 0.000 0.284 461 I C -0.599 175.198 176.117 -0.534 0.000 1.012 461 I CA -0.715 60.326 61.300 -0.432 0.000 1.119 461 I CB 0.770 38.501 38.000 -0.448 0.000 1.261 461 I HN 0.460 nan 8.210 nan 0.000 0.448 462 F N 6.301 126.161 119.950 -0.149 0.000 2.362 462 F HA 0.473 5.003 4.527 0.004 0.000 0.311 462 F C -1.891 173.760 175.800 -0.248 0.000 1.161 462 F CA -2.295 55.532 58.000 -0.288 0.000 1.085 462 F CB -0.072 38.772 39.000 -0.259 0.000 1.311 462 F HN 0.210 nan 8.300 nan 0.000 0.524 463 P HA -0.004 nan 4.420 nan 0.000 0.266 463 P C -0.976 176.266 177.300 -0.096 0.000 1.193 463 P CA -0.224 62.718 63.100 -0.262 0.000 0.770 463 P CB 0.247 31.658 31.700 -0.482 0.000 0.836 464 Q N 2.756 122.450 119.800 -0.176 0.000 2.443 464 Q HA 0.142 4.484 4.340 0.005 0.000 0.232 464 Q C 0.122 176.002 176.000 -0.200 0.000 1.026 464 Q CA -0.545 54.965 55.803 -0.488 0.000 0.924 464 Q CB 0.690 28.838 28.738 -0.984 0.000 1.256 464 Q HN 0.324 nan 8.270 nan 0.000 0.519 465 R N 0.230 120.611 120.500 -0.198 0.000 2.590 465 R HA 0.028 4.371 4.340 0.005 0.000 0.274 465 R C 0.222 176.467 176.300 -0.092 0.000 1.061 465 R CA 1.015 57.072 56.100 -0.072 0.000 1.081 465 R CB 0.542 30.797 30.300 -0.075 0.000 0.984 465 R HN 0.974 nan 8.270 nan 0.000 0.448 466 T N -0.884 113.658 114.554 -0.019 0.000 3.518 466 T HA 0.009 4.362 4.350 0.005 0.000 0.211 466 T C 0.893 175.589 174.700 -0.007 0.000 0.940 466 T CA 0.222 62.302 62.100 -0.034 0.000 1.307 466 T CB -0.246 68.601 68.868 -0.035 0.000 1.392 466 T HN 0.709 nan 8.240 nan 0.000 0.382 467 D N 0.940 121.369 120.400 0.049 0.000 2.369 467 D HA 0.291 4.933 4.640 0.005 0.000 0.211 467 D C 1.604 177.943 176.300 0.064 0.000 1.077 467 D CA 0.676 54.712 54.000 0.060 0.000 0.842 467 D CB -0.219 40.633 40.800 0.085 0.000 0.947 467 D HN 0.944 nan 8.370 nan 0.000 0.509 468 G N 1.019 109.860 108.800 0.068 0.000 2.176 468 G HA2 -0.341 3.622 3.960 0.005 0.000 0.253 468 G HA3 -0.341 3.622 3.960 0.005 0.000 0.253 468 G C 1.003 175.917 174.900 0.024 0.000 0.979 468 G CA 0.454 45.575 45.100 0.035 0.000 0.641 468 G HN 0.461 nan 8.290 nan 0.000 0.530 469 K N -0.657 119.774 120.400 0.052 0.000 2.355 469 K HA 0.259 4.582 4.320 0.005 0.000 0.198 469 K C 0.681 177.089 176.600 -0.320 0.000 1.039 469 K CA 0.339 56.566 56.287 -0.101 0.000 1.075 469 K CB 0.389 32.821 32.500 -0.112 0.000 0.870 469 K HN 0.503 nan 8.250 nan 0.000 0.540 470 H N 0.329 119.401 119.070 0.003 0.000 2.510 470 H HA 0.181 4.740 4.556 0.005 0.000 0.266 470 H C -0.993 174.334 175.328 -0.002 0.000 1.146 470 H CA -0.758 55.285 56.048 -0.009 0.000 0.993 470 H CB 0.208 29.985 29.762 0.024 0.000 1.727 470 H HN -0.011 nan 8.280 nan 0.000 0.590 471 D N 0.452 120.894 120.400 0.069 0.000 2.414 471 D HA 0.010 4.653 4.640 0.005 0.000 0.242 471 D C -0.047 176.279 176.300 0.043 0.000 1.129 471 D CA 0.371 54.441 54.000 0.117 0.000 0.885 471 D CB 0.512 41.357 40.800 0.075 0.000 1.198 471 D HN 0.093 nan 8.370 nan 0.000 0.437 472 F N 2.118 122.096 119.950 0.048 0.000 2.394 472 F HA 0.397 4.927 4.527 0.005 0.000 0.340 472 F C 0.989 176.809 175.800 0.033 0.000 1.105 472 F CA -0.233 57.776 58.000 0.016 0.000 1.124 472 F CB 0.745 39.750 39.000 0.008 0.000 1.145 472 F HN -0.149 nan 8.300 nan 0.000 0.505 473 R N 1.766 122.361 120.500 0.158 0.000 2.651 473 R HA 0.519 4.862 4.340 0.005 0.000 0.278 473 R C -1.698 174.726 176.300 0.205 0.000 1.010 473 R CA -0.953 55.251 56.100 0.173 0.000 0.896 473 R CB 1.997 32.397 30.300 0.167 0.000 1.211 473 R HN 0.368 nan 8.270 nan 0.000 0.456 474 V N 3.015 123.036 119.914 0.178 0.000 2.364 474 V HA 0.172 4.295 4.120 0.005 0.000 0.272 474 V C 0.336 176.602 176.094 0.287 0.000 1.036 474 V CA -0.426 61.986 62.300 0.187 0.000 0.880 474 V CB 1.215 33.089 31.823 0.085 0.000 0.991 474 V HN 0.734 nan 8.190 nan 0.000 0.460 475 W N 2.114 123.459 121.300 0.074 0.000 2.518 475 W HA 0.070 4.733 4.660 0.005 0.000 0.273 475 W C 1.056 177.580 176.519 0.008 0.000 1.247 475 W CA -0.555 56.919 57.345 0.214 0.000 1.288 475 W CB -0.677 29.065 29.460 0.470 0.000 1.107 475 W HN 0.524 nan 8.180 nan 0.000 0.586 476 N N 0.260 118.936 118.700 -0.040 0.000 2.353 476 N HA -0.038 4.705 4.740 0.005 0.000 0.248 476 N C 1.383 176.697 175.510 -0.327 0.000 1.240 476 N CA 1.033 53.744 53.050 -0.565 0.000 0.862 476 N CB 0.673 38.963 38.487 -0.329 0.000 1.086 476 N HN -0.055 nan 8.380 nan 0.000 0.453 477 S N 1.308 116.781 115.700 -0.379 0.000 2.425 477 S HA -0.008 4.464 4.470 0.005 0.000 0.225 477 S C 0.333 174.819 174.600 -0.189 0.000 1.024 477 S CA 0.521 58.607 58.200 -0.190 0.000 0.951 477 S CB 0.136 63.275 63.200 -0.101 0.000 0.796 477 S HN 0.650 nan 8.310 nan 0.000 0.498 478 Q N -0.516 119.147 119.800 -0.227 0.000 2.433 478 Q HA 0.545 4.888 4.340 0.005 0.000 0.279 478 Q C 0.365 176.203 176.000 -0.271 0.000 1.105 478 Q CA -0.582 55.080 55.803 -0.235 0.000 0.815 478 Q CB 1.964 30.596 28.738 -0.178 0.000 1.403 478 Q HN 0.119 nan 8.270 nan 0.000 0.435 479 L N 0.373 121.435 121.223 -0.268 0.000 2.083 479 L HA -0.002 4.341 4.340 0.005 0.000 0.209 479 L C 0.502 177.205 176.870 -0.279 0.000 1.083 479 L CA 1.270 55.968 54.840 -0.236 0.000 0.752 479 L CB -0.062 41.858 42.059 -0.233 0.000 0.899 479 L HN 0.487 nan 8.230 nan 0.000 0.433 480 I N -0.172 120.147 120.570 -0.418 0.000 2.410 480 I HA 0.359 4.532 4.170 0.005 0.000 0.286 480 I C -0.180 175.317 176.117 -1.032 0.000 1.009 480 I CA -0.229 60.678 61.300 -0.655 0.000 1.111 480 I CB 1.514 39.095 38.000 -0.699 0.000 1.262 480 I HN 0.058 nan 8.210 nan 0.000 0.443 481 R N 3.913 123.948 120.500 -0.774 0.000 2.734 481 R HA 0.506 4.849 4.340 0.005 0.000 0.271 481 R C -1.772 174.289 176.300 -0.398 0.000 1.021 481 R CA -1.011 54.722 56.100 -0.612 0.000 0.893 481 R CB 2.517 32.670 30.300 -0.245 0.000 1.244 481 R HN 0.284 nan 8.270 nan 0.000 0.464 482 Y N 0.272 120.585 120.300 0.020 0.000 2.334 482 Y HA 0.476 5.029 4.550 0.004 0.000 0.328 482 Y C 0.743 176.692 175.900 0.082 0.000 1.130 482 Y CA -0.562 57.606 58.100 0.113 0.000 1.163 482 Y CB 1.431 40.054 38.460 0.271 0.000 1.207 482 Y HN 0.653 nan 8.280 nan 0.000 0.471 483 A N 1.490 124.454 122.820 0.240 0.000 2.406 483 A HA 0.607 4.930 4.320 0.005 0.000 0.243 483 A C 0.503 177.972 177.584 -0.191 0.000 1.082 483 A CA 0.330 52.347 52.037 -0.034 0.000 0.786 483 A CB -0.227 18.738 19.000 -0.059 0.000 1.029 483 A HN 0.910 nan 8.150 nan 0.000 0.495 484 G N -0.538 108.048 108.800 -0.356 0.000 2.566 484 G HA2 0.588 4.550 3.960 0.005 0.000 0.311 484 G HA3 0.588 4.550 3.960 0.005 0.000 0.311 484 G C -1.520 173.136 174.900 -0.407 0.000 1.322 484 G CA -0.309 44.612 45.100 -0.298 0.000 0.969 484 G HN 0.540 nan 8.290 nan 0.000 0.490 485 Y N 0.916 121.233 120.300 0.030 0.000 2.329 485 Y HA 0.445 4.998 4.550 0.005 0.000 0.328 485 Y C 0.259 176.158 175.900 -0.003 0.000 0.992 485 Y CA -1.230 56.882 58.100 0.020 0.000 1.151 485 Y CB 2.435 40.904 38.460 0.016 0.000 1.150 485 Y HN 0.446 nan 8.280 nan 0.000 0.450 486 K N 3.705 124.180 120.400 0.125 0.000 2.349 486 K HA 0.201 4.524 4.320 0.005 0.000 0.288 486 K C -0.379 176.259 176.600 0.063 0.000 1.058 486 K CA -0.105 56.223 56.287 0.068 0.000 0.953 486 K CB 0.498 33.023 32.500 0.041 0.000 0.997 486 K HN 0.544 nan 8.250 nan 0.000 0.477 487 Q N 4.994 124.819 119.800 0.042 0.000 2.260 487 Q HA 0.197 4.540 4.340 0.005 0.000 0.238 487 Q C -1.703 174.304 176.000 0.010 0.000 0.948 487 Q CA -1.966 53.849 55.803 0.021 0.000 0.895 487 Q CB 0.503 29.247 28.738 0.010 0.000 1.218 487 Q HN 0.454 nan 8.270 nan 0.000 0.470 488 P HA -0.208 nan 4.420 nan 0.000 0.216 488 P C 0.617 177.916 177.300 -0.002 0.000 1.153 488 P CA 1.674 64.772 63.100 -0.002 0.000 0.858 488 P CB 0.076 31.770 31.700 -0.009 0.000 0.789 489 D N -1.794 118.604 120.400 -0.003 0.000 2.378 489 D HA 0.025 4.668 4.640 0.005 0.000 0.227 489 D C 1.421 177.722 176.300 0.002 0.000 1.012 489 D CA 0.970 54.969 54.000 -0.002 0.000 0.905 489 D CB -0.980 39.818 40.800 -0.004 0.000 0.895 489 D HN 0.294 nan 8.370 nan 0.000 0.532 490 G N -0.310 108.493 108.800 0.005 0.000 2.175 490 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 490 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 490 G C 0.470 175.375 174.900 0.009 0.000 0.982 490 G CA 0.443 45.547 45.100 0.008 0.000 0.641 490 G HN 0.846 nan 8.290 nan 0.000 0.527 491 S N -0.568 115.136 115.700 0.008 0.000 2.634 491 S HA 0.729 5.202 4.470 0.005 0.000 0.261 491 S C 0.032 174.639 174.600 0.012 0.000 1.271 491 S CA 0.650 58.855 58.200 0.007 0.000 0.985 491 S CB 1.868 65.070 63.200 0.004 0.000 0.968 491 S HN 0.676 nan 8.310 nan 0.000 0.568 492 T N 1.434 115.990 114.554 0.005 0.000 2.848 492 T HA 0.511 4.863 4.350 0.005 0.000 0.285 492 T C -1.103 173.598 174.700 0.001 0.000 0.995 492 T CA -0.512 61.592 62.100 0.006 0.000 0.970 492 T CB 1.179 70.034 68.868 -0.022 0.000 0.976 492 T HN 0.602 nan 8.240 nan 0.000 0.441 493 L N 3.643 124.901 121.223 0.058 0.000 2.295 493 L HA 0.765 5.108 4.340 0.005 0.000 0.285 493 L C 0.725 177.642 176.870 0.079 0.000 1.035 493 L CA 1.182 56.069 54.840 0.078 0.000 0.806 493 L CB 0.053 42.195 42.059 0.138 0.000 1.214 493 L HN 0.982 nan 8.230 nan 0.000 0.426 494 G N 4.034 112.799 108.800 -0.058 0.000 2.498 494 G HA2 -0.234 3.728 3.960 0.005 0.000 0.245 494 G HA3 -0.234 3.728 3.960 0.005 0.000 0.245 494 G C -0.722 173.902 174.900 -0.459 0.000 1.204 494 G CA 0.066 45.082 45.100 -0.139 0.000 0.933 494 G HN 0.848 nan 8.290 nan 0.000 0.574 495 D N 1.592 121.852 120.400 -0.234 0.000 2.359 495 D HA 0.562 5.205 4.640 0.005 0.000 0.230 495 D C -1.099 175.136 176.300 -0.108 0.000 1.118 495 D CA -1.973 51.884 54.000 -0.240 0.000 0.844 495 D CB 1.495 42.444 40.800 0.248 0.000 1.059 495 D HN -0.009 nan 8.370 nan 0.000 0.493 496 P HA -0.035 nan 4.420 nan 0.000 0.222 496 P C 0.915 178.227 177.300 0.019 0.000 1.147 496 P CA 0.668 63.742 63.100 -0.043 0.000 0.790 496 P CB 0.270 31.947 31.700 -0.038 0.000 0.780 497 A N -0.043 122.813 122.820 0.061 0.000 2.019 497 A HA -0.149 4.173 4.320 0.005 0.000 0.219 497 A C 1.698 179.342 177.584 0.100 0.000 1.164 497 A CA 1.465 53.560 52.037 0.098 0.000 0.644 497 A CB -0.894 18.192 19.000 0.144 0.000 0.805 497 A HN 0.168 nan 8.150 nan 0.000 0.449 498 N N -0.481 118.271 118.700 0.088 0.000 2.214 498 N HA 0.129 4.872 4.740 0.005 0.000 0.214 498 N C 1.178 176.720 175.510 0.053 0.000 1.132 498 N CA 0.303 53.412 53.050 0.098 0.000 0.856 498 N CB 0.542 39.098 38.487 0.114 0.000 1.020 498 N HN 0.208 nan 8.380 nan 0.000 0.509 499 V N 1.279 121.200 119.914 0.013 0.000 2.252 499 V HA -0.297 3.826 4.120 0.005 0.000 0.249 499 V C 2.631 178.707 176.094 -0.030 0.000 1.056 499 V CA 1.875 64.162 62.300 -0.021 0.000 1.022 499 V CB -0.466 31.354 31.823 -0.005 0.000 0.641 499 V HN 0.365 nan 8.190 nan 0.000 0.445 500 Q N -1.122 118.666 119.800 -0.020 0.000 2.061 500 Q HA -0.263 4.080 4.340 0.005 0.000 0.204 500 Q C 2.161 178.022 176.000 -0.231 0.000 0.984 500 Q CA 2.398 58.137 55.803 -0.106 0.000 0.846 500 Q CB -0.209 28.489 28.738 -0.067 0.000 0.902 500 Q HN 0.654 nan 8.270 nan 0.000 0.421 501 F N 0.607 120.370 119.950 -0.311 0.000 2.186 501 F HA -0.134 4.396 4.527 0.005 0.000 0.299 501 F C 2.137 177.818 175.800 -0.199 0.000 1.090 501 F CA 1.736 59.527 58.000 -0.348 0.000 1.307 501 F CB -0.439 38.451 39.000 -0.184 0.000 1.019 501 F HN -0.009 nan 8.300 nan 0.000 0.489 502 T N 0.153 114.631 114.554 -0.125 0.000 2.720 502 T HA -0.232 4.120 4.350 0.005 0.000 0.268 502 T C 1.723 176.352 174.700 -0.119 0.000 1.037 502 T CA 1.945 63.956 62.100 -0.148 0.000 1.144 502 T CB -0.363 68.432 68.868 -0.122 0.000 0.864 502 T HN 0.400 nan 8.240 nan 0.000 0.444 503 E N 0.296 120.421 120.200 -0.125 0.000 2.150 503 E HA -0.026 4.327 4.350 0.005 0.000 0.193 503 E C 2.154 178.663 176.600 -0.151 0.000 0.985 503 E CA 0.722 57.068 56.400 -0.090 0.000 0.814 503 E CB -0.203 29.446 29.700 -0.086 0.000 0.752 503 E HN 0.490 nan 8.360 nan 0.000 0.466 504 I N 0.486 120.887 120.570 -0.281 0.000 2.202 504 I HA -0.305 3.867 4.170 0.005 0.000 0.242 504 I C 2.387 178.344 176.117 -0.266 0.000 1.091 504 I CA 0.612 61.750 61.300 -0.271 0.000 1.368 504 I CB -0.275 37.522 38.000 -0.338 0.000 1.058 504 I HN 0.263 nan 8.210 nan 0.000 0.410 505 C N 0.918 119.962 119.300 -0.427 0.000 2.413 505 C HA -0.183 4.280 4.460 0.005 0.000 0.276 505 C C 2.741 177.729 174.990 -0.002 0.000 1.236 505 C CA 0.724 59.554 59.018 -0.313 0.000 1.735 505 C CB -0.873 26.581 27.740 -0.477 0.000 2.031 505 C HN 0.428 nan 8.230 nan 0.000 0.474 506 I N 0.223 120.847 120.570 0.090 0.000 2.208 506 I HA -0.293 3.880 4.170 0.005 0.000 0.245 506 I C 2.806 178.928 176.117 0.008 0.000 1.097 506 I CA 1.656 63.025 61.300 0.115 0.000 1.363 506 I CB -0.660 37.405 38.000 0.108 0.000 1.051 506 I HN 0.492 nan 8.210 nan 0.000 0.413 507 Q N 0.385 120.158 119.800 -0.045 0.000 2.124 507 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 507 Q C 1.951 177.901 176.000 -0.084 0.000 0.977 507 Q CA 1.269 57.026 55.803 -0.077 0.000 0.850 507 Q CB 0.143 28.817 28.738 -0.107 0.000 0.901 507 Q HN 0.468 nan 8.270 nan 0.000 0.429 508 Q N -1.512 118.239 119.800 -0.081 0.000 2.451 508 Q HA 0.066 4.408 4.340 0.005 0.000 0.206 508 Q C 1.009 176.972 176.000 -0.061 0.000 0.947 508 Q CA 1.024 56.776 55.803 -0.084 0.000 0.937 508 Q CB 1.087 29.759 28.738 -0.110 0.000 1.025 508 Q HN 0.587 nan 8.270 nan 0.000 0.511 509 G N -0.431 108.356 108.800 -0.021 0.000 2.205 509 G HA2 -0.192 3.771 3.960 0.005 0.000 0.180 509 G HA3 -0.192 3.771 3.960 0.005 0.000 0.180 509 G C -0.541 174.393 174.900 0.056 0.000 1.004 509 G CA -0.366 44.728 45.100 -0.010 0.000 0.670 509 G HN 0.257 nan 8.290 nan 0.000 0.496 510 W N 3.393 124.626 121.300 -0.111 0.000 2.264 510 W HA 0.557 5.220 4.660 0.005 0.000 0.331 510 W C 0.405 176.895 176.519 -0.048 0.000 1.364 510 W CA -0.258 57.038 57.345 -0.083 0.000 1.253 510 W CB 0.509 29.917 29.460 -0.086 0.000 1.215 510 W HN 0.059 nan 8.180 nan 0.000 0.561 511 K N 6.319 126.436 120.400 -0.473 0.000 2.250 511 K HA 0.473 4.796 4.320 0.005 0.000 0.280 511 K C 0.021 176.000 176.600 -1.036 0.000 1.098 511 K CA -0.443 55.513 56.287 -0.552 0.000 0.916 511 K CB 0.408 32.728 32.500 -0.299 0.000 1.209 511 K HN 0.468 nan 8.250 nan 0.000 0.461 512 A N 4.422 126.624 122.820 -1.030 0.000 2.409 512 A HA 0.236 4.559 4.320 0.005 0.000 0.267 512 A C -1.522 175.714 177.584 -0.581 0.000 1.127 512 A CA -1.220 50.109 52.037 -1.179 0.000 0.795 512 A CB 0.134 18.804 19.000 -0.551 0.000 1.061 512 A HN 0.483 nan 8.150 nan 0.000 0.502 513 P HA -0.080 nan 4.420 nan 0.000 0.226 513 P C -0.075 177.095 177.300 -0.216 0.000 1.153 513 P CA 0.284 63.273 63.100 -0.186 0.000 0.777 513 P CB -0.011 31.679 31.700 -0.018 0.000 0.794 514 R N -1.157 119.133 120.500 -0.350 0.000 3.264 514 R HA -0.107 4.235 4.340 0.005 0.000 0.251 514 R C 0.726 176.870 176.300 -0.260 0.000 0.971 514 R CA 0.280 55.945 56.100 -0.725 0.000 0.658 514 R CB -2.514 27.344 30.300 -0.738 0.000 1.095 514 R HN 0.351 nan 8.270 nan 0.000 0.443 515 G N -0.459 108.363 108.800 0.036 0.000 2.753 515 G HA2 0.395 4.358 3.960 0.005 0.000 0.285 515 G HA3 0.395 4.358 3.960 0.005 0.000 0.285 515 G C 0.262 175.269 174.900 0.178 0.000 1.344 515 G CA -0.552 44.606 45.100 0.096 0.000 1.050 515 G HN 0.239 nan 8.290 nan 0.000 0.532 516 R N -1.677 118.853 120.500 0.050 0.000 2.210 516 R HA 0.196 4.538 4.340 0.005 0.000 0.203 516 R C -0.152 175.874 176.300 -0.457 0.000 1.010 516 R CA 0.557 56.553 56.100 -0.174 0.000 1.008 516 R CB -0.016 30.105 30.300 -0.298 0.000 0.923 516 R HN 0.304 nan 8.270 nan 0.000 0.469 517 F N 1.052 121.015 119.950 0.023 0.000 2.566 517 F HA 0.295 4.824 4.527 0.004 0.000 0.347 517 F C -1.182 174.630 175.800 0.021 0.000 1.515 517 F CA -1.243 56.529 58.000 -0.381 0.000 1.103 517 F CB 0.840 39.517 39.000 -0.538 0.000 1.385 517 F HN -0.223 nan 8.300 nan 0.000 0.560 518 D N 1.443 122.091 120.400 0.414 0.000 2.280 518 D HA 0.223 4.866 4.640 0.005 0.000 0.243 518 D C 0.188 176.824 176.300 0.561 0.000 1.129 518 D CA -0.026 54.276 54.000 0.504 0.000 0.848 518 D CB 2.468 43.614 40.800 0.576 0.000 1.107 518 D HN -0.075 nan 8.370 nan 0.000 0.471 519 V N 3.767 123.950 119.914 0.450 0.000 2.485 519 V HA -0.011 4.112 4.120 0.005 0.000 0.287 519 V C 1.041 177.191 176.094 0.094 0.000 1.022 519 V CA -0.270 62.155 62.300 0.208 0.000 1.067 519 V CB 0.179 32.069 31.823 0.112 0.000 0.967 519 V HN 0.361 nan 8.190 nan 0.000 0.479 520 L N 8.559 129.735 121.223 -0.079 0.000 2.483 520 L HA 0.245 4.588 4.340 0.005 0.000 0.275 520 L C -1.661 175.013 176.870 -0.327 0.000 1.220 520 L CA -1.161 53.483 54.840 -0.328 0.000 0.833 520 L CB 0.514 42.480 42.059 -0.154 0.000 1.102 520 L HN 0.486 nan 8.230 nan 0.000 0.490 521 P HA 0.191 nan 4.420 nan 0.000 0.276 521 P C -0.959 176.274 177.300 -0.113 0.000 1.244 521 P CA -0.512 62.381 63.100 -0.344 0.000 0.801 521 P CB 0.829 32.176 31.700 -0.589 0.000 1.006 522 L N 1.498 122.741 121.223 0.034 0.000 2.380 522 L HA 0.253 4.596 4.340 0.005 0.000 0.273 522 L C 0.510 177.464 176.870 0.141 0.000 1.138 522 L CA -0.600 54.322 54.840 0.138 0.000 0.832 522 L CB 0.218 42.410 42.059 0.222 0.000 1.124 522 L HN 0.245 nan 8.230 nan 0.000 0.454 523 L N 5.415 126.756 121.223 0.197 0.000 2.318 523 L HA 0.519 4.861 4.340 0.005 0.000 0.277 523 L C -0.894 175.981 176.870 0.008 0.000 1.008 523 L CA -0.040 54.834 54.840 0.057 0.000 0.846 523 L CB 0.991 43.108 42.059 0.097 0.000 1.220 523 L HN 0.375 nan 8.230 nan 0.000 0.423 524 L N 4.584 125.785 121.223 -0.037 0.000 2.356 524 L HA 0.550 4.892 4.340 0.005 0.000 0.277 524 L C -0.337 176.441 176.870 -0.152 0.000 0.996 524 L CA -0.528 54.298 54.840 -0.024 0.000 0.822 524 L CB 1.878 43.978 42.059 0.068 0.000 1.256 524 L HN 0.576 nan 8.230 nan 0.000 0.413 525 Q N 2.953 122.660 119.800 -0.155 0.000 2.340 525 Q HA 0.703 5.045 4.340 0.005 0.000 0.259 525 Q C -1.092 174.754 176.000 -0.257 0.000 0.964 525 Q CA -0.542 55.139 55.803 -0.204 0.000 0.900 525 Q CB 1.867 30.567 28.738 -0.064 0.000 1.228 525 Q HN 0.770 nan 8.270 nan 0.000 0.449 526 A N 4.174 126.781 122.820 -0.355 0.000 2.330 526 A HA 0.414 4.736 4.320 0.005 0.000 0.327 526 A C 0.081 177.169 177.584 -0.826 0.000 1.155 526 A CA -0.429 51.144 52.037 -0.772 0.000 0.803 526 A CB 0.828 19.616 19.000 -0.353 0.000 1.208 526 A HN 1.061 nan 8.150 nan 0.000 0.477 527 N N 0.428 118.256 118.700 -1.453 0.000 2.725 527 N HA -0.191 4.552 4.740 0.005 0.000 0.249 527 N C 0.958 176.329 175.510 -0.232 0.000 1.103 527 N CA 2.514 55.225 53.050 -0.564 0.000 0.707 527 N CB -1.040 37.326 38.487 -0.201 0.000 1.043 527 N HN 2.295 nan 8.380 nan 0.000 0.553 528 G N -2.420 106.225 108.800 -0.258 0.000 2.179 528 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 528 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 528 G C 0.180 175.035 174.900 -0.075 0.000 0.977 528 G CA 0.254 45.264 45.100 -0.149 0.000 0.641 528 G HN 0.582 nan 8.290 nan 0.000 0.533 529 N N 1.290 119.913 118.700 -0.127 0.000 2.399 529 N HA 0.276 5.019 4.740 0.005 0.000 0.250 529 N C -0.130 175.314 175.510 -0.110 0.000 1.272 529 N CA -0.156 52.846 53.050 -0.080 0.000 0.928 529 N CB 0.330 38.764 38.487 -0.088 0.000 1.158 529 N HN 0.184 nan 8.380 nan 0.000 0.463 530 D N 1.368 121.721 120.400 -0.077 0.000 2.443 530 D HA 0.106 4.749 4.640 0.005 0.000 0.239 530 D C -1.797 174.287 176.300 -0.359 0.000 1.136 530 D CA -0.451 53.407 54.000 -0.236 0.000 0.879 530 D CB 0.211 41.020 40.800 0.015 0.000 1.195 530 D HN 0.286 nan 8.370 nan 0.000 0.443 531 P HA 0.190 nan 4.420 nan 0.000 0.274 531 P C -0.701 176.367 177.300 -0.388 0.000 1.237 531 P CA -0.325 62.406 63.100 -0.615 0.000 0.793 531 P CB 1.240 32.192 31.700 -1.247 0.000 0.977 532 E N 0.321 120.344 120.200 -0.296 0.000 2.288 532 E HA 0.483 4.836 4.350 0.005 0.000 0.268 532 E C -0.659 175.651 176.600 -0.483 0.000 0.885 532 E CA -0.945 55.243 56.400 -0.352 0.000 0.767 532 E CB 1.786 31.285 29.700 -0.334 0.000 1.220 532 E HN 0.344 nan 8.360 nan 0.000 0.427 533 L N 2.548 123.382 121.223 -0.648 0.000 2.334 533 L HA 0.515 4.858 4.340 0.005 0.000 0.277 533 L C -0.991 175.249 176.870 -1.050 0.000 1.075 533 L CA -0.313 54.179 54.840 -0.579 0.000 0.804 533 L CB 0.376 42.224 42.059 -0.351 0.000 1.174 533 L HN 0.459 nan 8.230 nan 0.000 0.438 534 F N 0.614 120.387 119.950 -0.295 0.000 2.591 534 F HA 0.328 4.857 4.527 0.005 0.000 0.309 534 F C -0.125 175.522 175.800 -0.255 0.000 1.098 534 F CA -0.654 57.066 58.000 -0.467 0.000 0.937 534 F CB 1.789 40.264 39.000 -0.874 0.000 1.250 534 F HN 0.336 nan 8.300 nan 0.000 0.447 535 Q N 3.336 123.122 119.800 -0.023 0.000 2.278 535 Q HA 0.522 4.864 4.340 0.005 0.000 0.257 535 Q C -0.664 175.488 176.000 0.254 0.000 0.928 535 Q CA -0.581 55.284 55.803 0.103 0.000 0.932 535 Q CB 1.095 29.907 28.738 0.123 0.000 1.221 535 Q HN 0.676 nan 8.270 nan 0.000 0.434 536 I N 6.561 127.293 120.570 0.270 0.000 2.618 536 I HA 0.069 4.242 4.170 0.005 0.000 0.284 536 I C -1.929 174.314 176.117 0.210 0.000 1.146 536 I CA -1.793 59.682 61.300 0.291 0.000 1.425 536 I CB 0.375 38.454 38.000 0.132 0.000 1.383 536 I HN 0.459 nan 8.210 nan 0.000 0.562 537 P HA 0.029 nan 4.420 nan 0.000 0.261 537 P C -2.045 175.315 177.300 0.101 0.000 1.183 537 P CA -0.848 62.340 63.100 0.146 0.000 0.761 537 P CB 0.094 31.862 31.700 0.114 0.000 0.785 538 P HA -0.229 nan 4.420 nan 0.000 0.216 538 P C 1.476 178.816 177.300 0.066 0.000 1.150 538 P CA 1.417 64.570 63.100 0.088 0.000 0.843 538 P CB -0.231 31.524 31.700 0.091 0.000 0.787 539 E N 0.149 120.384 120.200 0.058 0.000 2.267 539 E HA -0.174 4.178 4.350 0.005 0.000 0.197 539 E C 1.637 178.257 176.600 0.033 0.000 0.998 539 E CA 1.176 57.601 56.400 0.042 0.000 0.830 539 E CB -1.154 28.569 29.700 0.037 0.000 0.751 539 E HN 0.324 nan 8.360 nan 0.000 0.491 540 L N 1.104 122.348 121.223 0.035 0.000 2.509 540 L HA 0.113 4.455 4.340 0.005 0.000 0.222 540 L C 0.604 177.491 176.870 0.027 0.000 1.123 540 L CA -0.046 54.809 54.840 0.024 0.000 0.856 540 L CB 0.531 42.596 42.059 0.009 0.000 0.985 540 L HN -0.099 nan 8.230 nan 0.000 0.456 541 V N 2.228 122.163 119.914 0.035 0.000 2.339 541 V HA 0.122 4.245 4.120 0.005 0.000 0.261 541 V C 0.069 176.191 176.094 0.047 0.000 1.058 541 V CA -0.451 61.870 62.300 0.035 0.000 0.897 541 V CB 1.182 33.026 31.823 0.035 0.000 1.052 541 V HN 0.053 nan 8.190 nan 0.000 0.480 542 L N 6.059 127.312 121.223 0.050 0.000 2.313 542 L HA 0.449 4.792 4.340 0.005 0.000 0.282 542 L C 0.180 177.078 176.870 0.046 0.000 1.092 542 L CA 0.747 55.607 54.840 0.033 0.000 0.831 542 L CB 0.409 42.481 42.059 0.022 0.000 1.159 542 L HN 0.661 nan 8.230 nan 0.000 0.442 543 E N 3.290 123.500 120.200 0.015 0.000 2.299 543 E HA 0.657 5.010 4.350 0.005 0.000 0.265 543 E C -1.467 175.076 176.600 -0.095 0.000 0.911 543 E CA -1.036 55.372 56.400 0.014 0.000 0.789 543 E CB 2.548 32.294 29.700 0.078 0.000 1.246 543 E HN 0.353 nan 8.360 nan 0.000 0.427 544 V N 2.885 122.722 119.914 -0.128 0.000 2.482 544 V HA 0.307 4.429 4.120 0.005 0.000 0.295 544 V C -2.416 173.646 176.094 -0.054 0.000 1.026 544 V CA -1.859 60.313 62.300 -0.214 0.000 0.856 544 V CB 1.574 33.011 31.823 -0.642 0.000 1.001 544 V HN 0.545 nan 8.190 nan 0.000 0.424 545 P HA 0.306 nan 4.420 nan 0.000 0.276 545 P C -0.851 176.487 177.300 0.063 0.000 1.230 545 P CA -0.186 62.918 63.100 0.007 0.000 0.776 545 P CB 1.010 32.711 31.700 0.003 0.000 0.888 546 I N 4.652 125.300 120.570 0.130 0.000 2.315 546 I HA 0.333 4.505 4.170 0.005 0.000 0.291 546 I C 1.203 177.470 176.117 0.250 0.000 1.006 546 I CA -0.286 61.139 61.300 0.208 0.000 1.265 546 I CB 0.295 38.488 38.000 0.322 0.000 1.387 546 I HN 0.456 nan 8.210 nan 0.000 0.475 547 R N 5.196 125.792 120.500 0.161 0.000 2.888 547 R HA 0.541 4.883 4.340 0.005 0.000 0.264 547 R C -1.215 175.077 176.300 -0.014 0.000 1.045 547 R CA -0.714 55.485 56.100 0.165 0.000 0.962 547 R CB 2.281 32.684 30.300 0.172 0.000 1.210 547 R HN 0.564 nan 8.270 nan 0.000 0.479 548 H N 1.020 119.964 119.070 -0.209 0.000 2.524 548 H HA 0.309 4.868 4.556 0.004 0.000 0.353 548 H C -1.831 173.196 175.328 -0.502 0.000 1.136 548 H CA -2.053 53.718 56.048 -0.463 0.000 1.193 548 H CB 2.563 31.960 29.762 -0.608 0.000 1.558 548 H HN 0.327 nan 8.280 nan 0.000 0.515 549 P HA -0.036 nan 4.420 nan 0.000 0.223 549 P C 0.572 177.599 177.300 -0.454 0.000 1.151 549 P CA 1.150 63.597 63.100 -1.088 0.000 0.787 549 P CB 0.735 31.593 31.700 -1.403 0.000 0.788 550 K N -1.952 118.293 120.400 -0.259 0.000 2.387 550 K HA 0.151 4.473 4.320 0.005 0.000 0.197 550 K C 0.105 176.607 176.600 -0.162 0.000 1.127 550 K CA 0.156 56.297 56.287 -0.242 0.000 0.950 550 K CB 0.265 32.536 32.500 -0.382 0.000 1.017 550 K HN 0.017 nan 8.250 nan 0.000 0.519 551 F N 1.935 121.757 119.950 -0.213 0.000 2.350 551 F HA 0.124 4.653 4.527 0.004 0.000 0.365 551 F C 1.004 176.508 175.800 -0.493 0.000 1.122 551 F CA -1.642 56.001 58.000 -0.595 0.000 1.139 551 F CB 0.802 39.009 39.000 -1.322 0.000 1.220 551 F HN -0.026 nan 8.300 nan 0.000 0.499 552 D N 3.469 123.823 120.400 -0.076 0.000 2.312 552 D HA -0.144 4.499 4.640 0.005 0.000 0.211 552 D C 1.857 178.201 176.300 0.072 0.000 0.964 552 D CA 0.884 54.897 54.000 0.021 0.000 0.877 552 D CB 0.047 40.900 40.800 0.088 0.000 0.924 552 D HN 0.624 nan 8.370 nan 0.000 0.515 553 W N -0.841 120.564 121.300 0.173 0.000 2.800 553 W HA 0.033 4.696 4.660 0.004 0.000 0.249 553 W C 1.100 177.689 176.519 0.116 0.000 1.294 553 W CA -0.497 56.907 57.345 0.099 0.000 1.402 553 W CB -1.179 28.293 29.460 0.020 0.000 1.126 553 W HN -0.090 nan 8.180 nan 0.000 0.652 554 F N 3.862 123.669 119.950 -0.238 0.000 2.134 554 F HA -0.210 4.320 4.527 0.004 0.000 0.299 554 F C 2.714 178.550 175.800 0.060 0.000 1.097 554 F CA 2.944 60.858 58.000 -0.143 0.000 1.264 554 F CB -0.262 38.565 39.000 -0.287 0.000 1.001 554 F HN -0.149 nan 8.300 nan 0.000 0.479 555 K N -0.566 120.002 120.400 0.280 0.000 2.147 555 K HA -0.185 4.138 4.320 0.005 0.000 0.205 555 K C 1.136 177.819 176.600 0.139 0.000 1.049 555 K CA 1.885 58.298 56.287 0.210 0.000 0.936 555 K CB -0.677 31.918 32.500 0.158 0.000 0.722 555 K HN 0.213 nan 8.250 nan 0.000 0.446 556 D N 1.302 121.786 120.400 0.140 0.000 2.363 556 D HA -0.016 4.626 4.640 0.005 0.000 0.226 556 D C 1.750 178.094 176.300 0.074 0.000 1.020 556 D CA 0.465 54.532 54.000 0.110 0.000 0.892 556 D CB 0.043 40.919 40.800 0.127 0.000 0.900 556 D HN 0.273 nan 8.370 nan 0.000 0.531 557 L N 0.037 121.278 121.223 0.031 0.000 2.353 557 L HA -0.039 4.304 4.340 0.005 0.000 0.220 557 L C 1.715 178.602 176.870 0.028 0.000 1.133 557 L CA 0.806 55.623 54.840 -0.037 0.000 0.798 557 L CB -0.390 41.526 42.059 -0.238 0.000 0.922 557 L HN 0.141 nan 8.230 nan 0.000 0.445 558 G N 0.144 108.982 108.800 0.064 0.000 2.143 558 G HA2 -0.280 3.683 3.960 0.005 0.000 0.248 558 G HA3 -0.280 3.683 3.960 0.005 0.000 0.248 558 G C 0.191 175.154 174.900 0.105 0.000 0.991 558 G CA -0.137 45.029 45.100 0.108 0.000 0.689 558 G HN 0.238 nan 8.290 nan 0.000 0.522 559 L N 0.198 121.441 121.223 0.033 0.000 2.371 559 L HA 0.623 4.966 4.340 0.005 0.000 0.272 559 L C 0.784 177.547 176.870 -0.179 0.000 1.124 559 L CA -0.087 54.708 54.840 -0.075 0.000 0.816 559 L CB 1.104 43.103 42.059 -0.100 0.000 1.129 559 L HN 0.488 nan 8.230 nan 0.000 0.448 560 K N 1.874 121.974 120.400 -0.500 0.000 2.522 560 K HA 0.551 4.874 4.320 0.005 0.000 0.275 560 K C -1.784 174.877 176.600 0.102 0.000 1.006 560 K CA -1.054 55.106 56.287 -0.211 0.000 0.890 560 K CB 2.475 34.790 32.500 -0.309 0.000 1.475 560 K HN 0.548 nan 8.250 nan 0.000 0.441 561 W N 1.713 123.034 121.300 0.034 0.000 3.075 561 W HA 0.353 5.016 4.660 0.005 0.000 0.334 561 W C -1.229 175.390 176.519 0.167 0.000 1.243 561 W CA -0.915 56.518 57.345 0.147 0.000 1.170 561 W CB 1.770 31.217 29.460 -0.022 0.000 1.452 561 W HN 0.708 nan 8.180 nan 0.000 0.572 562 Y N 0.268 120.495 120.300 -0.121 0.000 2.301 562 Y HA 0.542 5.095 4.550 0.005 0.000 0.328 562 Y C 0.970 177.077 175.900 0.346 0.000 1.242 562 Y CA 0.042 58.132 58.100 -0.017 0.000 1.323 562 Y CB 0.324 38.623 38.460 -0.267 0.000 1.266 562 Y HN 0.435 nan 8.280 nan 0.000 0.527 563 G N 1.667 110.700 108.800 0.388 0.000 2.551 563 G HA2 -0.006 3.956 3.960 0.005 0.000 0.216 563 G HA3 -0.006 3.956 3.960 0.005 0.000 0.216 563 G C -0.284 174.957 174.900 0.568 0.000 1.137 563 G CA 0.039 45.426 45.100 0.477 0.000 0.798 563 G HN 0.531 nan 8.290 nan 0.000 0.536 564 L N 2.551 124.061 121.223 0.478 0.000 2.277 564 L HA 0.474 4.817 4.340 0.005 0.000 0.284 564 L C -2.323 174.704 176.870 0.262 0.000 1.028 564 L CA -2.681 52.339 54.840 0.300 0.000 0.835 564 L CB 1.702 43.869 42.059 0.180 0.000 1.215 564 L HN -0.172 nan 8.230 nan 0.000 0.425 565 P HA 0.343 nan 4.420 nan 0.000 0.287 565 P C -1.305 175.899 177.300 -0.160 0.000 1.294 565 P CA -0.339 62.650 63.100 -0.186 0.000 0.776 565 P CB 1.439 32.616 31.700 -0.871 0.000 0.889 566 A N 4.334 127.052 122.820 -0.170 0.000 2.815 566 A HA 0.361 4.683 4.320 0.005 0.000 0.318 566 A C -0.278 177.054 177.584 -0.420 0.000 1.186 566 A CA -0.615 51.253 52.037 -0.283 0.000 0.754 566 A CB 0.434 19.290 19.000 -0.240 0.000 1.151 566 A HN 0.289 nan 8.150 nan 0.000 0.452 567 V N 2.550 122.074 119.914 -0.651 0.000 2.493 567 V HA 0.138 4.260 4.120 0.005 0.000 0.292 567 V C 1.342 177.002 176.094 -0.724 0.000 1.016 567 V CA 1.450 63.327 62.300 -0.705 0.000 1.097 567 V CB 0.839 32.132 31.823 -0.883 0.000 0.947 567 V HN 1.048 nan 8.190 nan 0.000 0.479 568 S N 1.820 117.290 115.700 -0.382 0.000 2.666 568 S HA 0.071 4.544 4.470 0.005 0.000 0.239 568 S C 0.815 175.352 174.600 -0.106 0.000 1.031 568 S CA 0.004 58.065 58.200 -0.232 0.000 1.015 568 S CB -0.056 63.038 63.200 -0.176 0.000 0.981 568 S HN 0.830 nan 8.310 nan 0.000 0.547 569 N N 0.916 119.555 118.700 -0.102 0.000 2.177 569 N HA 0.297 5.039 4.740 0.005 0.000 0.218 569 N C 0.029 175.561 175.510 0.037 0.000 1.182 569 N CA -0.329 52.700 53.050 -0.034 0.000 0.882 569 N CB -0.236 38.215 38.487 -0.060 0.000 1.052 569 N HN 0.355 nan 8.380 nan 0.000 0.519 570 M N 0.486 120.134 119.600 0.080 0.000 2.267 570 M HA 0.350 4.833 4.480 0.005 0.000 0.303 570 M C -0.398 176.034 176.300 0.220 0.000 1.164 570 M CA -0.791 54.615 55.300 0.177 0.000 1.060 570 M CB 1.684 34.428 32.600 0.240 0.000 1.455 570 M HN 0.046 nan 8.290 nan 0.000 0.483 571 L N 2.014 123.369 121.223 0.219 0.000 2.341 571 L HA 0.557 4.900 4.340 0.005 0.000 0.278 571 L C -1.532 175.460 176.870 0.203 0.000 1.005 571 L CA -0.965 53.988 54.840 0.188 0.000 0.818 571 L CB 1.492 43.609 42.059 0.097 0.000 1.259 571 L HN 0.565 nan 8.230 nan 0.000 0.418 572 L N 4.772 126.108 121.223 0.188 0.000 2.265 572 L HA 0.447 4.790 4.340 0.005 0.000 0.289 572 L C -0.453 176.430 176.870 0.022 0.000 1.033 572 L CA 0.202 55.031 54.840 -0.019 0.000 0.814 572 L CB 1.323 43.358 42.059 -0.040 0.000 1.203 572 L HN 0.701 nan 8.230 nan 0.000 0.423 573 E N 5.905 126.037 120.200 -0.113 0.000 2.134 573 E HA 0.511 4.864 4.350 0.005 0.000 0.278 573 E C -1.410 175.103 176.600 -0.145 0.000 0.959 573 E CA -0.450 55.901 56.400 -0.082 0.000 0.783 573 E CB 0.859 30.508 29.700 -0.086 0.000 1.095 573 E HN 0.709 nan 8.360 nan 0.000 0.399 574 I N 3.450 123.944 120.570 -0.127 0.000 2.512 574 I HA 0.309 4.482 4.170 0.005 0.000 0.287 574 I C 0.708 176.580 176.117 -0.407 0.000 1.069 574 I CA -0.703 60.382 61.300 -0.359 0.000 1.056 574 I CB 2.049 39.813 38.000 -0.393 0.000 1.229 574 I HN 0.857 nan 8.210 nan 0.000 0.429 575 G N 4.066 112.573 108.800 -0.488 0.000 2.258 575 G HA2 -0.125 3.838 3.960 0.005 0.000 0.274 575 G HA3 -0.125 3.838 3.960 0.005 0.000 0.274 575 G C 1.025 175.985 174.900 0.099 0.000 1.021 575 G CA 0.724 45.770 45.100 -0.090 0.000 0.798 575 G HN 1.625 nan 8.290 nan 0.000 0.507 576 G N -1.987 106.814 108.800 0.002 0.000 2.217 576 G HA2 -0.231 3.732 3.960 0.005 0.000 0.246 576 G HA3 -0.231 3.732 3.960 0.005 0.000 0.246 576 G C 0.531 175.392 174.900 -0.064 0.000 0.990 576 G CA 0.494 45.599 45.100 0.008 0.000 0.627 576 G HN 1.311 nan 8.290 nan 0.000 0.522 577 L N 0.659 121.799 121.223 -0.138 0.000 2.395 577 L HA 0.580 4.922 4.340 0.005 0.000 0.269 577 L C 0.364 177.041 176.870 -0.321 0.000 1.133 577 L CA -0.306 54.347 54.840 -0.310 0.000 0.812 577 L CB 0.924 42.683 42.059 -0.500 0.000 1.125 577 L HN 0.169 nan 8.230 nan 0.000 0.452 578 E N 2.277 122.222 120.200 -0.426 0.000 2.145 578 E HA 0.332 4.685 4.350 0.005 0.000 0.262 578 E C -1.480 174.879 176.600 -0.403 0.000 0.883 578 E CA -0.343 55.889 56.400 -0.281 0.000 0.748 578 E CB 1.326 30.937 29.700 -0.149 0.000 1.140 578 E HN 0.260 nan 8.360 nan 0.000 0.417 579 F N 2.077 121.998 119.950 -0.049 0.000 2.303 579 F HA 0.096 4.626 4.527 0.004 0.000 0.368 579 F C 1.497 177.330 175.800 0.055 0.000 1.105 579 F CA -0.414 57.581 58.000 -0.008 0.000 1.153 579 F CB 1.050 40.027 39.000 -0.038 0.000 1.362 579 F HN 0.405 nan 8.300 nan 0.000 0.511 580 S N 1.196 117.009 115.700 0.187 0.000 2.489 580 S HA 0.297 4.770 4.470 0.005 0.000 0.228 580 S C 0.806 175.530 174.600 0.207 0.000 0.995 580 S CA 0.187 58.485 58.200 0.163 0.000 0.934 580 S CB 0.115 63.383 63.200 0.113 0.000 0.771 580 S HN 0.469 nan 8.310 nan 0.000 0.522 581 A N 1.072 124.066 122.820 0.290 0.000 2.310 581 A HA 0.611 4.934 4.320 0.005 0.000 0.304 581 A C -0.047 177.778 177.584 0.401 0.000 1.231 581 A CA -0.665 51.573 52.037 0.335 0.000 0.799 581 A CB 0.371 19.583 19.000 0.354 0.000 1.162 581 A HN 1.014 nan 8.150 nan 0.000 0.486 582 C N 0.787 120.270 119.300 0.305 0.000 3.104 582 C HA 0.439 4.902 4.460 0.005 0.000 0.206 582 C C -2.808 172.321 174.990 0.232 0.000 1.429 582 C CA -1.653 57.517 59.018 0.254 0.000 1.105 582 C CB -0.435 27.487 27.740 0.303 0.000 1.904 582 C HN 0.572 nan 8.230 nan 0.000 0.626 583 P HA 0.329 nan 4.420 nan 0.000 0.266 583 P C -0.587 176.739 177.300 0.044 0.000 1.195 583 P CA 0.982 64.046 63.100 -0.060 0.000 0.768 583 P CB 0.488 32.115 31.700 -0.121 0.000 0.838 584 F N -0.657 119.229 119.950 -0.107 0.000 2.613 584 F HA 0.769 5.299 4.527 0.004 0.000 0.314 584 F C -0.828 174.892 175.800 -0.133 0.000 1.075 584 F CA -1.204 56.741 58.000 -0.092 0.000 0.945 584 F CB 1.634 40.437 39.000 -0.329 0.000 1.310 584 F HN 0.387 nan 8.300 nan 0.000 0.467 585 S N 0.067 115.839 115.700 0.121 0.000 2.533 585 S HA 0.867 5.340 4.470 0.005 0.000 0.271 585 S C -0.735 173.833 174.600 -0.052 0.000 1.143 585 S CA -0.150 58.063 58.200 0.022 0.000 0.891 585 S CB 1.355 64.659 63.200 0.174 0.000 1.105 585 S HN 1.442 nan 8.310 nan 0.000 0.468 586 G N 0.715 109.428 108.800 -0.145 0.000 3.054 586 G HA2 0.760 4.723 3.960 0.005 0.000 0.201 586 G HA3 0.760 4.723 3.960 0.005 0.000 0.201 586 G C -1.142 173.759 174.900 0.002 0.000 1.694 586 G CA -0.253 44.681 45.100 -0.276 0.000 0.742 586 G HN 1.134 nan 8.290 nan 0.000 0.790 587 W N -1.914 119.400 121.300 0.023 0.000 3.074 587 W HA 0.767 5.430 4.660 0.004 0.000 0.332 587 W C -1.799 174.732 176.519 0.019 0.000 1.253 587 W CA -2.111 55.258 57.345 0.040 0.000 1.180 587 W CB 0.388 29.916 29.460 0.114 0.000 1.445 587 W HN 0.354 nan 8.180 nan 0.000 0.573 588 Y N 2.730 123.230 120.300 0.332 0.000 2.411 588 Y HA 0.247 4.799 4.550 0.004 0.000 0.333 588 Y C 1.003 176.976 175.900 0.122 0.000 1.186 588 Y CA -0.313 57.859 58.100 0.121 0.000 1.381 588 Y CB 0.979 39.413 38.460 -0.043 0.000 1.273 588 Y HN 0.427 nan 8.280 nan 0.000 0.546 589 M N 2.365 122.115 119.600 0.250 0.000 2.233 589 M HA 0.308 4.791 4.480 0.005 0.000 0.355 589 M C 1.187 177.495 176.300 0.014 0.000 1.191 589 M CA 0.111 55.492 55.300 0.135 0.000 1.101 589 M CB 1.151 33.808 32.600 0.095 0.000 1.592 589 M HN 0.891 nan 8.290 nan 0.000 0.461 590 G N 0.943 109.709 108.800 -0.055 0.000 2.422 590 G HA2 -0.216 3.747 3.960 0.005 0.000 0.218 590 G HA3 -0.216 3.747 3.960 0.005 0.000 0.218 590 G C 1.194 175.950 174.900 -0.241 0.000 1.146 590 G CA 1.373 46.350 45.100 -0.204 0.000 0.769 590 G HN 0.873 nan 8.290 nan 0.000 0.547 591 T N -0.597 113.855 114.554 -0.168 0.000 2.929 591 T HA -0.063 4.290 4.350 0.005 0.000 0.271 591 T C 1.894 176.449 174.700 -0.243 0.000 1.085 591 T CA 1.609 63.569 62.100 -0.232 0.000 1.125 591 T CB -0.280 68.413 68.868 -0.292 0.000 0.874 591 T HN 0.517 nan 8.240 nan 0.000 0.494 592 E N 1.063 121.144 120.200 -0.198 0.000 2.058 592 E HA -0.079 4.274 4.350 0.005 0.000 0.194 592 E C 2.133 178.494 176.600 -0.398 0.000 0.997 592 E CA 1.610 57.904 56.400 -0.177 0.000 0.801 592 E CB -0.363 29.374 29.700 0.062 0.000 0.746 592 E HN 0.609 nan 8.360 nan 0.000 0.450 593 I N 0.367 120.525 120.570 -0.687 0.000 2.206 593 I HA -0.079 4.094 4.170 0.005 0.000 0.239 593 I C 2.609 178.178 176.117 -0.914 0.000 1.078 593 I CA 1.128 61.730 61.300 -1.163 0.000 1.367 593 I CB -0.545 36.572 38.000 -1.472 0.000 1.078 593 I HN 0.106 nan 8.210 nan 0.000 0.413 594 G N 0.303 108.776 108.800 -0.546 0.000 2.448 594 G HA2 -0.054 3.909 3.960 0.005 0.000 0.218 594 G HA3 -0.054 3.909 3.960 0.005 0.000 0.218 594 G C 1.571 176.409 174.900 -0.103 0.000 1.135 594 G CA 0.662 45.632 45.100 -0.217 0.000 0.784 594 G HN 0.220 nan 8.290 nan 0.000 0.543 595 V N 0.169 119.978 119.914 -0.175 0.000 2.490 595 V HA 0.085 4.208 4.120 0.005 0.000 0.238 595 V C 2.726 178.754 176.094 -0.109 0.000 1.056 595 V CA 0.828 63.053 62.300 -0.124 0.000 1.075 595 V CB -0.180 31.542 31.823 -0.169 0.000 0.746 595 V HN 0.115 nan 8.190 nan 0.000 0.479 596 R N 0.620 121.024 120.500 -0.160 0.000 2.052 596 R HA -0.002 4.341 4.340 0.005 0.000 0.224 596 R C 1.935 178.184 176.300 -0.085 0.000 1.149 596 R CA 1.414 57.444 56.100 -0.116 0.000 0.962 596 R CB -1.066 29.159 30.300 -0.126 0.000 0.856 596 R HN 0.457 nan 8.270 nan 0.000 0.433 597 D N 0.265 120.531 120.400 -0.224 0.000 2.117 597 D HA -0.142 4.501 4.640 0.005 0.000 0.197 597 D C 1.933 178.237 176.300 0.008 0.000 0.987 597 D CA 1.277 55.149 54.000 -0.213 0.000 0.829 597 D CB -0.188 40.138 40.800 -0.790 0.000 0.961 597 D HN 0.183 nan 8.370 nan 0.000 0.460 598 Y N -0.120 120.100 120.300 -0.134 0.000 2.314 598 Y HA 0.049 4.602 4.550 0.004 0.000 0.294 598 Y C 2.424 178.372 175.900 0.081 0.000 1.119 598 Y CA -0.247 57.853 58.100 0.001 0.000 1.179 598 Y CB -0.410 38.023 38.460 -0.045 0.000 1.025 598 Y HN 0.055 nan 8.280 nan 0.000 0.541 599 C N -1.046 118.363 119.300 0.180 0.000 3.230 599 C HA 0.217 4.680 4.460 0.005 0.000 0.300 599 C C 0.223 175.258 174.990 0.075 0.000 1.292 599 C CA -0.847 58.245 59.018 0.123 0.000 1.707 599 C CB -0.535 27.252 27.740 0.078 0.000 2.181 599 C HN 0.196 nan 8.230 nan 0.000 0.655 600 D N 2.207 122.643 120.400 0.060 0.000 2.525 600 D HA -0.003 4.640 4.640 0.005 0.000 0.235 600 D C 1.073 177.411 176.300 0.064 0.000 1.137 600 D CA 0.488 54.513 54.000 0.042 0.000 0.868 600 D CB 0.493 41.315 40.800 0.037 0.000 1.180 600 D HN 0.239 nan 8.370 nan 0.000 0.465 601 N N 0.613 119.339 118.700 0.044 0.000 2.149 601 N HA -0.161 4.582 4.740 0.005 0.000 0.188 601 N C 1.371 176.908 175.510 0.046 0.000 1.019 601 N CA 0.961 54.039 53.050 0.048 0.000 0.857 601 N CB -0.171 38.337 38.487 0.035 0.000 0.997 601 N HN 0.405 nan 8.380 nan 0.000 0.426 602 S N -0.263 115.461 115.700 0.041 0.000 2.650 602 S HA 0.207 4.679 4.470 0.005 0.000 0.219 602 S C 1.047 175.673 174.600 0.044 0.000 0.960 602 S CA -0.181 58.041 58.200 0.037 0.000 0.925 602 S CB 0.528 63.749 63.200 0.035 0.000 0.775 602 S HN 0.048 nan 8.310 nan 0.000 0.525 603 R N -0.113 120.428 120.500 0.067 0.000 2.845 603 R HA 0.383 4.726 4.340 0.005 0.000 0.112 603 R C 0.684 177.030 176.300 0.077 0.000 1.012 603 R CA -0.529 55.630 56.100 0.098 0.000 0.744 603 R CB -0.958 29.458 30.300 0.194 0.000 0.926 603 R HN 0.266 nan 8.270 nan 0.000 0.376 604 Y N 1.518 121.932 120.300 0.189 0.000 2.439 604 Y HA -0.088 4.465 4.550 0.004 0.000 0.292 604 Y C 0.702 176.676 175.900 0.123 0.000 1.130 604 Y CA 1.161 59.371 58.100 0.184 0.000 1.254 604 Y CB -0.200 38.440 38.460 0.300 0.000 1.000 604 Y HN 0.497 nan 8.280 nan 0.000 0.554 605 N N 0.453 119.298 118.700 0.241 0.000 2.714 605 N HA -0.221 4.522 4.740 0.005 0.000 0.253 605 N C 0.286 175.885 175.510 0.149 0.000 1.024 605 N CA 0.811 53.955 53.050 0.155 0.000 0.726 605 N CB -1.474 37.074 38.487 0.102 0.000 0.908 605 N HN 0.658 nan 8.380 nan 0.000 0.542 606 I N -3.226 117.441 120.570 0.162 0.000 3.793 606 I HA 0.107 4.280 4.170 0.005 0.000 0.315 606 I C 1.678 177.867 176.117 0.120 0.000 1.275 606 I CA -0.317 61.049 61.300 0.110 0.000 1.214 606 I CB -0.112 37.912 38.000 0.040 0.000 1.018 606 I HN 0.182 nan 8.210 nan 0.000 0.439 607 L N 1.135 122.450 121.223 0.153 0.000 2.042 607 L HA -0.167 4.176 4.340 0.005 0.000 0.210 607 L C 2.696 179.733 176.870 0.278 0.000 1.076 607 L CA 1.755 56.714 54.840 0.198 0.000 0.749 607 L CB -0.355 41.800 42.059 0.159 0.000 0.893 607 L HN 0.385 nan 8.230 nan 0.000 0.432 608 E N -0.410 119.943 120.200 0.254 0.000 2.031 608 E HA -0.292 4.061 4.350 0.005 0.000 0.193 608 E C 2.004 178.631 176.600 0.044 0.000 0.994 608 E CA 1.273 57.785 56.400 0.187 0.000 0.800 608 E CB -0.115 29.650 29.700 0.109 0.000 0.752 608 E HN 0.463 nan 8.360 nan 0.000 0.447 609 E N 0.681 120.895 120.200 0.024 0.000 2.130 609 E HA -0.187 4.166 4.350 0.005 0.000 0.196 609 E C 2.159 178.719 176.600 -0.066 0.000 0.998 609 E CA 1.116 57.491 56.400 -0.042 0.000 0.806 609 E CB 0.182 29.862 29.700 -0.032 0.000 0.738 609 E HN 0.031 nan 8.360 nan 0.000 0.459 610 V N 0.897 120.823 119.914 0.021 0.000 2.358 610 V HA -0.236 3.886 4.120 0.005 0.000 0.246 610 V C 2.397 178.520 176.094 0.048 0.000 1.047 610 V CA 1.735 64.087 62.300 0.086 0.000 1.035 610 V CB -0.659 31.294 31.823 0.217 0.000 0.658 610 V HN 0.395 nan 8.190 nan 0.000 0.452 611 A N -0.360 122.517 122.820 0.094 0.000 1.930 611 A HA -0.203 4.120 4.320 0.005 0.000 0.217 611 A C 2.287 179.785 177.584 -0.143 0.000 1.175 611 A CA 1.733 53.809 52.037 0.066 0.000 0.627 611 A CB -0.381 18.767 19.000 0.247 0.000 0.815 611 A HN 0.535 nan 8.150 nan 0.000 0.443 612 K N -0.014 120.263 120.400 -0.205 0.000 2.009 612 K HA -0.127 4.196 4.320 0.005 0.000 0.210 612 K C 1.823 178.207 176.600 -0.360 0.000 1.049 612 K CA 1.496 57.622 56.287 -0.269 0.000 0.929 612 K CB -0.175 32.184 32.500 -0.235 0.000 0.714 612 K HN 0.295 nan 8.250 nan 0.000 0.440 613 K N 0.325 120.422 120.400 -0.505 0.000 2.360 613 K HA -0.053 4.270 4.320 0.005 0.000 0.201 613 K C 1.800 177.794 176.600 -1.011 0.000 1.046 613 K CA 0.984 56.716 56.287 -0.926 0.000 0.945 613 K CB -0.004 31.636 32.500 -1.434 0.000 0.750 613 K HN 0.274 nan 8.250 nan 0.000 0.464 614 M N 0.109 119.375 119.600 -0.558 0.000 2.502 614 M HA -0.032 4.451 4.480 0.005 0.000 0.243 614 M C -0.400 175.766 176.300 -0.225 0.000 1.130 614 M CA 0.146 55.253 55.300 -0.322 0.000 1.055 614 M CB -0.071 32.471 32.600 -0.097 0.000 1.457 614 M HN -0.004 nan 8.290 nan 0.000 0.488 615 D N 2.008 122.261 120.400 -0.245 0.000 2.812 615 D HA -0.157 4.486 4.640 0.005 0.000 0.237 615 D C -1.019 175.213 176.300 -0.114 0.000 1.162 615 D CA 0.455 54.346 54.000 -0.181 0.000 0.740 615 D CB -0.710 39.992 40.800 -0.164 0.000 1.000 615 D HN 0.272 nan 8.370 nan 0.000 0.416 616 L N 0.349 121.511 121.223 -0.103 0.000 2.416 616 L HA 0.390 4.732 4.340 0.005 0.000 0.262 616 L C 0.909 177.716 176.870 -0.105 0.000 1.093 616 L CA -0.911 53.908 54.840 -0.034 0.000 0.801 616 L CB 0.773 42.880 42.059 0.080 0.000 1.191 616 L HN 0.092 nan 8.230 nan 0.000 0.459 617 D N 1.810 122.182 120.400 -0.047 0.000 2.352 617 D HA 0.161 4.803 4.640 0.005 0.000 0.245 617 D C 0.239 176.431 176.300 -0.181 0.000 1.224 617 D CA 0.156 54.105 54.000 -0.085 0.000 0.879 617 D CB 0.910 41.706 40.800 -0.007 0.000 1.057 617 D HN 0.354 nan 8.370 nan 0.000 0.491 618 M N 2.958 122.302 119.600 -0.426 0.000 2.419 618 M HA 0.181 4.663 4.480 0.005 0.000 0.252 618 M C 1.567 177.642 176.300 -0.376 0.000 1.143 618 M CA -0.177 54.588 55.300 -0.891 0.000 0.985 618 M CB 0.581 32.480 32.600 -1.169 0.000 1.489 618 M HN 0.180 nan 8.290 nan 0.000 0.484 619 R N 1.813 122.220 120.500 -0.155 0.000 2.093 619 R HA 0.000 4.343 4.340 0.005 0.000 0.224 619 R C 0.266 176.594 176.300 0.048 0.000 1.101 619 R CA 0.848 56.918 56.100 -0.050 0.000 0.979 619 R CB -0.036 30.241 30.300 -0.039 0.000 0.877 619 R HN 0.336 nan 8.270 nan 0.000 0.441 620 K N 0.423 120.887 120.400 0.107 0.000 2.413 620 K HA 0.236 4.558 4.320 0.005 0.000 0.257 620 K C 0.457 177.216 176.600 0.264 0.000 0.946 620 K CA -0.381 55.996 56.287 0.149 0.000 0.823 620 K CB 1.917 34.474 32.500 0.094 0.000 1.109 620 K HN -0.135 nan 8.250 nan 0.000 0.427 621 T N -0.965 113.729 114.554 0.232 0.000 2.778 621 T HA -0.255 4.097 4.350 0.005 0.000 0.269 621 T C 1.767 176.514 174.700 0.078 0.000 1.050 621 T CA 1.836 64.026 62.100 0.151 0.000 1.137 621 T CB -0.582 68.312 68.868 0.045 0.000 0.860 621 T HN 0.649 nan 8.240 nan 0.000 0.468 622 S N 1.845 117.596 115.700 0.085 0.000 2.547 622 S HA -0.065 4.407 4.470 0.005 0.000 0.235 622 S C 2.110 176.756 174.600 0.077 0.000 0.980 622 S CA 0.828 59.063 58.200 0.058 0.000 0.941 622 S CB -0.889 62.340 63.200 0.048 0.000 0.763 622 S HN 0.825 nan 8.310 nan 0.000 0.532 623 S N 1.803 117.585 115.700 0.135 0.000 2.489 623 S HA 0.189 4.661 4.470 0.005 0.000 0.228 623 S C 0.983 175.660 174.600 0.128 0.000 0.995 623 S CA 0.333 58.622 58.200 0.148 0.000 0.934 623 S CB -0.958 62.370 63.200 0.214 0.000 0.771 623 S HN 0.625 nan 8.310 nan 0.000 0.522 624 L N 1.004 122.270 121.223 0.072 0.000 3.608 624 L HA -0.165 4.178 4.340 0.005 0.000 0.422 624 L C 1.568 178.442 176.870 0.006 0.000 1.260 624 L CA 0.614 55.437 54.840 -0.029 0.000 0.889 624 L CB -2.406 39.650 42.059 -0.004 0.000 1.821 624 L HN 0.738 nan 8.230 nan 0.000 0.884 625 W N -0.004 121.309 121.300 0.023 0.000 2.358 625 W HA -0.143 4.520 4.660 0.005 0.000 0.303 625 W C 1.751 178.292 176.519 0.037 0.000 1.208 625 W CA 1.334 58.695 57.345 0.026 0.000 1.274 625 W CB -0.747 28.719 29.460 0.012 0.000 1.138 625 W HN 0.248 nan 8.180 nan 0.000 0.515 626 K N 1.090 121.061 120.400 -0.715 0.000 2.044 626 K HA -0.218 4.105 4.320 0.005 0.000 0.210 626 K C 1.497 177.977 176.600 -0.201 0.000 1.049 626 K CA 2.647 58.563 56.287 -0.619 0.000 0.927 626 K CB -0.452 31.522 32.500 -0.877 0.000 0.713 626 K HN 0.080 nan 8.250 nan 0.000 0.443 627 D N 0.161 120.462 120.400 -0.165 0.000 2.178 627 D HA -0.146 4.496 4.640 0.005 0.000 0.202 627 D C 1.953 178.267 176.300 0.023 0.000 0.974 627 D CA 0.931 54.894 54.000 -0.062 0.000 0.841 627 D CB 0.029 40.795 40.800 -0.055 0.000 0.953 627 D HN 0.213 nan 8.370 nan 0.000 0.478 628 Q N -0.091 119.748 119.800 0.065 0.000 2.049 628 Q HA -0.023 4.319 4.340 0.005 0.000 0.198 628 Q C 2.133 178.239 176.000 0.176 0.000 0.971 628 Q CA 1.225 57.105 55.803 0.128 0.000 0.833 628 Q CB -0.059 28.772 28.738 0.155 0.000 0.896 628 Q HN 0.289 nan 8.270 nan 0.000 0.434 629 A N 0.397 123.336 122.820 0.197 0.000 1.933 629 A HA -0.180 4.142 4.320 0.005 0.000 0.218 629 A C 1.951 179.662 177.584 0.211 0.000 1.175 629 A CA 1.124 53.308 52.037 0.245 0.000 0.628 629 A CB -0.662 18.503 19.000 0.275 0.000 0.814 629 A HN 0.440 nan 8.150 nan 0.000 0.444 630 L N -0.121 121.178 121.223 0.126 0.000 2.017 630 L HA -0.122 4.220 4.340 0.005 0.000 0.208 630 L C 2.413 179.347 176.870 0.106 0.000 1.073 630 L CA 1.881 56.775 54.840 0.091 0.000 0.745 630 L CB -0.434 41.633 42.059 0.015 0.000 0.894 630 L HN 0.163 nan 8.230 nan 0.000 0.432 631 V N -0.375 119.605 119.914 0.109 0.000 2.407 631 V HA -0.220 3.903 4.120 0.005 0.000 0.248 631 V C 2.576 178.758 176.094 0.147 0.000 1.055 631 V CA 1.670 64.037 62.300 0.112 0.000 1.049 631 V CB -0.672 31.216 31.823 0.109 0.000 0.662 631 V HN 0.453 nan 8.190 nan 0.000 0.455 632 E N -0.217 120.121 120.200 0.229 0.000 2.152 632 E HA -0.066 4.287 4.350 0.005 0.000 0.192 632 E C 2.115 178.874 176.600 0.265 0.000 0.983 632 E CA 0.995 57.592 56.400 0.329 0.000 0.818 632 E CB -0.143 29.856 29.700 0.497 0.000 0.758 632 E HN 0.577 nan 8.360 nan 0.000 0.467 633 I N 1.401 122.134 120.570 0.270 0.000 2.353 633 I HA -0.200 3.972 4.170 0.005 0.000 0.248 633 I C 2.022 178.202 176.117 0.105 0.000 1.119 633 I CA 0.646 62.111 61.300 0.275 0.000 1.417 633 I CB -0.140 38.077 38.000 0.361 0.000 1.078 633 I HN 0.032 nan 8.210 nan 0.000 0.421 634 N N 0.807 119.550 118.700 0.071 0.000 2.270 634 N HA -0.055 4.688 4.740 0.005 0.000 0.181 634 N C 1.979 177.469 175.510 -0.033 0.000 1.016 634 N CA 1.168 54.220 53.050 0.004 0.000 0.870 634 N CB 0.056 38.546 38.487 0.005 0.000 0.979 634 N HN 0.341 nan 8.380 nan 0.000 0.431 635 I N 1.345 121.882 120.570 -0.054 0.000 2.226 635 I HA -0.242 3.931 4.170 0.005 0.000 0.245 635 I C 2.392 178.360 176.117 -0.248 0.000 1.100 635 I CA 0.884 62.087 61.300 -0.161 0.000 1.374 635 I CB -0.173 37.679 38.000 -0.246 0.000 1.057 635 I HN 0.059 nan 8.210 nan 0.000 0.413 636 A N 0.090 122.721 122.820 -0.314 0.000 1.930 636 A HA -0.122 4.200 4.320 0.005 0.000 0.217 636 A C 2.411 179.930 177.584 -0.108 0.000 1.175 636 A CA 1.459 53.269 52.037 -0.379 0.000 0.627 636 A CB -0.832 17.677 19.000 -0.819 0.000 0.815 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.113 119.994 119.914 -0.055 0.000 2.261 637 V HA -0.256 3.867 4.120 0.005 0.000 0.246 637 V C 2.586 178.673 176.094 -0.012 0.000 1.047 637 V CA 2.027 64.321 62.300 -0.010 0.000 1.015 637 V CB -0.783 30.950 31.823 -0.150 0.000 0.642 637 V HN 0.569 nan 8.190 nan 0.000 0.446 638 L N -1.342 119.850 121.223 -0.053 0.000 2.046 638 L HA -0.222 4.121 4.340 0.005 0.000 0.208 638 L C 2.507 179.413 176.870 0.059 0.000 1.077 638 L CA 2.028 56.858 54.840 -0.016 0.000 0.747 638 L CB -0.762 41.285 42.059 -0.019 0.000 0.896 638 L HN 0.400 nan 8.230 nan 0.000 0.432 639 Y N 0.576 120.817 120.300 -0.099 0.000 2.165 639 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 639 Y C 2.742 178.621 175.900 -0.035 0.000 1.155 639 Y CA 1.776 59.810 58.100 -0.108 0.000 1.164 639 Y CB -0.271 38.053 38.460 -0.227 0.000 0.978 639 Y HN 0.080 nan 8.280 nan 0.000 0.513 640 S N -0.218 115.460 115.700 -0.037 0.000 2.371 640 S HA -0.116 4.357 4.470 0.005 0.000 0.224 640 S C 1.765 176.343 174.600 -0.036 0.000 1.029 640 S CA 1.209 59.359 58.200 -0.083 0.000 0.978 640 S CB -0.610 62.645 63.200 0.091 0.000 0.833 640 S HN 0.402 nan 8.310 nan 0.000 0.466 641 F N 2.077 121.960 119.950 -0.111 0.000 2.113 641 F HA -0.056 4.473 4.527 0.005 0.000 0.297 641 F C 2.655 178.391 175.800 -0.106 0.000 1.103 641 F CA 1.055 59.012 58.000 -0.071 0.000 1.248 641 F CB -0.749 38.236 39.000 -0.024 0.000 0.999 641 F HN 0.186 nan 8.300 nan 0.000 0.475 642 Q N -0.664 119.170 119.800 0.058 0.000 2.124 642 Q HA -0.160 4.182 4.340 0.005 0.000 0.202 642 Q C 2.285 178.209 176.000 -0.127 0.000 0.977 642 Q CA 1.809 57.592 55.803 -0.034 0.000 0.850 642 Q CB -0.343 28.376 28.738 -0.033 0.000 0.901 642 Q HN 0.268 nan 8.270 nan 0.000 0.429 643 S N 0.787 116.335 115.700 -0.253 0.000 2.428 643 S HA -0.083 4.390 4.470 0.005 0.000 0.230 643 S C 0.834 175.317 174.600 -0.195 0.000 1.014 643 S CA 0.978 58.998 58.200 -0.301 0.000 0.957 643 S CB 0.047 62.913 63.200 -0.556 0.000 0.784 643 S HN 0.312 nan 8.310 nan 0.000 0.499 644 D N 0.770 121.064 120.400 -0.176 0.000 2.339 644 D HA 0.152 4.795 4.640 0.005 0.000 0.217 644 D C 0.015 176.245 176.300 -0.117 0.000 1.050 644 D CA 0.125 54.037 54.000 -0.147 0.000 0.856 644 D CB 0.021 40.713 40.800 -0.180 0.000 0.922 644 D HN 0.261 nan 8.370 nan 0.000 0.518 645 K N -0.391 119.950 120.400 -0.098 0.000 3.125 645 K HA -0.128 4.194 4.320 0.005 0.000 0.268 645 K C -0.729 175.834 176.600 -0.063 0.000 1.078 645 K CA 0.093 56.337 56.287 -0.073 0.000 0.775 645 K CB -1.893 30.565 32.500 -0.070 0.000 1.253 645 K HN 0.038 nan 8.250 nan 0.000 0.486 646 V N 1.363 121.248 119.914 -0.049 0.000 2.394 646 V HA 0.122 4.245 4.120 0.005 0.000 0.282 646 V C 0.974 177.141 176.094 0.121 0.000 1.031 646 V CA -0.581 61.722 62.300 0.006 0.000 0.881 646 V CB 1.711 33.466 31.823 -0.114 0.000 0.982 646 V HN 0.225 nan 8.190 nan 0.000 0.451 647 T N 6.511 121.094 114.554 0.049 0.000 2.933 647 T HA 0.369 4.721 4.350 0.005 0.000 0.306 647 T C -0.222 174.556 174.700 0.131 0.000 1.045 647 T CA 0.854 62.915 62.100 -0.064 0.000 1.143 647 T CB 0.067 68.728 68.868 -0.345 0.000 1.003 647 T HN 0.587 nan 8.240 nan 0.000 0.540 648 I N 2.253 122.852 120.570 0.050 0.000 2.828 648 I HA 0.550 4.722 4.170 0.005 0.000 0.295 648 I C -1.566 174.601 176.117 0.084 0.000 1.459 648 I CA -0.900 60.477 61.300 0.128 0.000 1.015 648 I CB 1.875 39.890 38.000 0.025 0.000 1.345 648 I HN 0.452 nan 8.210 nan 0.000 0.449 649 V N 5.415 125.428 119.914 0.165 0.000 2.656 649 V HA 0.496 4.619 4.120 0.005 0.000 0.307 649 V C -1.128 175.023 176.094 0.095 0.000 1.051 649 V CA -0.271 62.117 62.300 0.146 0.000 0.893 649 V CB 2.294 34.278 31.823 0.269 0.000 0.999 649 V HN 0.867 nan 8.190 nan 0.000 0.426 650 D N 3.691 124.125 120.400 0.056 0.000 2.329 650 D HA 0.212 4.855 4.640 0.005 0.000 0.246 650 D C 1.199 177.493 176.300 -0.010 0.000 1.111 650 D CA 0.062 54.076 54.000 0.023 0.000 0.941 650 D CB 0.574 41.362 40.800 -0.020 0.000 1.169 650 D HN 0.732 nan 8.370 nan 0.000 0.441 651 H N 0.199 119.200 119.070 -0.115 0.000 2.491 651 H HA -0.118 4.440 4.556 0.004 0.000 0.290 651 H C 0.911 176.120 175.328 -0.198 0.000 1.050 651 H CA 1.150 57.094 56.048 -0.174 0.000 1.309 651 H CB -0.532 29.080 29.762 -0.250 0.000 1.392 651 H HN 0.527 nan 8.280 nan 0.000 0.554 652 H N 1.437 120.288 119.070 -0.365 0.000 2.299 652 H HA -0.031 4.528 4.556 0.004 0.000 0.302 652 H C 2.366 177.672 175.328 -0.036 0.000 1.078 652 H CA 1.487 57.435 56.048 -0.167 0.000 1.323 652 H CB -0.091 29.551 29.762 -0.201 0.000 1.381 652 H HN 0.345 nan 8.280 nan 0.000 0.498 653 S N 1.105 116.856 115.700 0.086 0.000 2.359 653 S HA -0.155 4.318 4.470 0.005 0.000 0.224 653 S C 2.528 177.196 174.600 0.113 0.000 1.035 653 S CA 1.047 59.301 58.200 0.091 0.000 1.018 653 S CB -0.456 62.791 63.200 0.079 0.000 0.876 653 S HN 0.547 nan 8.310 nan 0.000 0.448 654 A N 1.798 124.685 122.820 0.111 0.000 1.883 654 A HA -0.161 4.161 4.320 0.005 0.000 0.217 654 A C 2.503 180.185 177.584 0.163 0.000 1.186 654 A CA 2.336 54.459 52.037 0.143 0.000 0.624 654 A CB -1.491 17.582 19.000 0.121 0.000 0.822 654 A HN 0.664 nan 8.150 nan 0.000 0.444 655 T N -2.525 112.108 114.554 0.131 0.000 2.896 655 T HA -0.086 4.267 4.350 0.005 0.000 0.263 655 T C 1.758 176.586 174.700 0.213 0.000 1.050 655 T CA 1.367 63.565 62.100 0.164 0.000 1.140 655 T CB -0.292 68.637 68.868 0.102 0.000 0.877 655 T HN 0.601 nan 8.240 nan 0.000 0.457 656 E N 1.128 121.427 120.200 0.166 0.000 2.077 656 E HA -0.138 4.215 4.350 0.005 0.000 0.193 656 E C 2.309 178.999 176.600 0.150 0.000 0.989 656 E CA 1.318 57.806 56.400 0.147 0.000 0.800 656 E CB -0.228 29.540 29.700 0.114 0.000 0.746 656 E HN 0.540 nan 8.360 nan 0.000 0.452 657 S N 0.161 115.958 115.700 0.161 0.000 2.382 657 S HA -0.143 4.330 4.470 0.005 0.000 0.228 657 S C 1.485 176.204 174.600 0.198 0.000 1.027 657 S CA 1.056 59.352 58.200 0.159 0.000 0.991 657 S CB -0.406 62.890 63.200 0.160 0.000 0.823 657 S HN 0.388 nan 8.310 nan 0.000 0.469 658 F N 2.258 122.279 119.950 0.119 0.000 2.186 658 F HA -0.065 4.464 4.527 0.004 0.000 0.299 658 F C 1.820 177.720 175.800 0.166 0.000 1.090 658 F CA 0.986 59.078 58.000 0.153 0.000 1.307 658 F CB -0.193 38.879 39.000 0.121 0.000 1.019 658 F HN 0.088 nan 8.300 nan 0.000 0.489 659 I N 0.680 121.335 120.570 0.141 0.000 2.226 659 I HA -0.277 3.895 4.170 0.005 0.000 0.245 659 I C 2.215 178.309 176.117 -0.038 0.000 1.100 659 I CA 1.444 62.768 61.300 0.039 0.000 1.374 659 I CB -1.247 36.827 38.000 0.124 0.000 1.057 659 I HN 0.200 nan 8.210 nan 0.000 0.413 660 K N -0.262 120.147 120.400 0.016 0.000 2.032 660 K HA -0.275 4.048 4.320 0.005 0.000 0.209 660 K C 2.191 178.784 176.600 -0.012 0.000 1.048 660 K CA 1.885 58.178 56.287 0.012 0.000 0.927 660 K CB -0.485 32.043 32.500 0.046 0.000 0.712 660 K HN 0.334 nan 8.250 nan 0.000 0.441 661 H N 0.894 119.892 119.070 -0.120 0.000 2.319 661 H HA -0.107 4.452 4.556 0.005 0.000 0.299 661 H C 2.069 177.272 175.328 -0.208 0.000 1.092 661 H CA 2.206 58.164 56.048 -0.149 0.000 1.302 661 H CB -0.109 29.551 29.762 -0.171 0.000 1.373 661 H HN 0.119 nan 8.280 nan 0.000 0.497 662 M N 0.100 119.393 119.600 -0.511 0.000 2.086 662 M HA -0.172 4.311 4.480 0.005 0.000 0.261 662 M C 2.003 178.240 176.300 -0.105 0.000 1.067 662 M CA 2.182 57.221 55.300 -0.435 0.000 1.116 662 M CB -0.038 32.303 32.600 -0.433 0.000 1.348 662 M HN 0.434 nan 8.290 nan 0.000 0.407 663 E N 0.106 120.249 120.200 -0.095 0.000 2.085 663 E HA -0.238 4.115 4.350 0.005 0.000 0.194 663 E C 1.797 178.398 176.600 0.002 0.000 0.994 663 E CA 1.515 57.895 56.400 -0.033 0.000 0.801 663 E CB -0.443 29.226 29.700 -0.051 0.000 0.743 663 E HN 0.655 nan 8.360 nan 0.000 0.453 664 N N 0.526 119.196 118.700 -0.051 0.000 2.166 664 N HA -0.192 4.551 4.740 0.005 0.000 0.186 664 N C 1.604 177.081 175.510 -0.055 0.000 1.019 664 N CA 0.819 53.848 53.050 -0.036 0.000 0.856 664 N CB 0.200 38.674 38.487 -0.021 0.000 0.993 664 N HN 0.122 nan 8.380 nan 0.000 0.426 665 E N 0.033 120.134 120.200 -0.164 0.000 2.150 665 E HA -0.159 4.194 4.350 0.005 0.000 0.193 665 E C 1.680 178.204 176.600 -0.127 0.000 0.985 665 E CA 0.736 57.016 56.400 -0.200 0.000 0.814 665 E CB -0.377 29.081 29.700 -0.403 0.000 0.752 665 E HN 0.529 nan 8.360 nan 0.000 0.466 666 Y N 1.199 121.431 120.300 -0.114 0.000 2.181 666 Y HA -0.172 4.381 4.550 0.005 0.000 0.288 666 Y C 2.607 178.486 175.900 -0.034 0.000 1.146 666 Y CA 1.579 59.649 58.100 -0.050 0.000 1.164 666 Y CB -0.095 38.341 38.460 -0.040 0.000 0.982 666 Y HN -0.035 nan 8.280 nan 0.000 0.515 667 R N -1.764 118.801 120.500 0.109 0.000 2.073 667 R HA -0.100 4.243 4.340 0.005 0.000 0.229 667 R C 2.084 178.399 176.300 0.023 0.000 1.120 667 R CA 1.592 57.726 56.100 0.056 0.000 0.967 667 R CB -0.575 29.747 30.300 0.036 0.000 0.862 667 R HN 0.308 nan 8.270 nan 0.000 0.436 668 C N -1.105 118.200 119.300 0.009 0.000 2.527 668 C HA 0.224 4.687 4.460 0.005 0.000 0.280 668 C C 2.241 177.226 174.990 -0.008 0.000 1.353 668 C CA -0.174 58.848 59.018 0.007 0.000 1.749 668 C CB -0.297 27.456 27.740 0.022 0.000 2.088 668 C HN 0.418 nan 8.230 nan 0.000 0.508 669 R N 0.121 120.596 120.500 -0.042 0.000 2.307 669 R HA 0.233 4.576 4.340 0.005 0.000 0.200 669 R C 1.490 177.741 176.300 -0.083 0.000 0.893 669 R CA 0.874 56.935 56.100 -0.065 0.000 1.042 669 R CB 0.261 30.496 30.300 -0.108 0.000 1.059 669 R HN 0.501 nan 8.270 nan 0.000 0.530 670 G N -0.286 108.461 108.800 -0.088 0.000 2.141 670 G HA2 -0.182 3.781 3.960 0.005 0.000 0.242 670 G HA3 -0.182 3.781 3.960 0.005 0.000 0.242 670 G C 0.100 174.862 174.900 -0.230 0.000 0.982 670 G CA 0.049 45.102 45.100 -0.078 0.000 0.662 670 G HN 0.768 nan 8.290 nan 0.000 0.527 671 G N -2.391 106.121 108.800 -0.479 0.000 2.325 671 G HA2 0.552 4.514 3.960 0.005 0.000 0.297 671 G HA3 0.552 4.514 3.960 0.005 0.000 0.297 671 G C -0.962 173.552 174.900 -0.643 0.000 1.448 671 G CA 0.330 44.936 45.100 -0.824 0.000 0.838 671 G HN 1.783 nan 8.290 nan 0.000 0.579 672 C N 2.465 121.438 119.300 -0.545 0.000 3.102 672 C HA 0.641 5.103 4.460 0.005 0.000 0.363 672 C C -2.528 172.365 174.990 -0.162 0.000 1.048 672 C CA -1.217 57.650 59.018 -0.252 0.000 1.330 672 C CB 0.682 28.313 27.740 -0.183 0.000 1.771 672 C HN 0.672 nan 8.230 nan 0.000 0.526 673 P HA 0.422 nan 4.420 nan 0.000 0.268 673 P C -0.597 176.612 177.300 -0.152 0.000 1.204 673 P CA 0.577 63.331 63.100 -0.578 0.000 0.768 673 P CB 1.230 32.382 31.700 -0.914 0.000 0.842 674 A N 2.280 125.076 122.820 -0.040 0.000 2.520 674 A HA 0.444 4.767 4.320 0.005 0.000 0.298 674 A C -1.241 176.406 177.584 0.104 0.000 1.051 674 A CA -0.537 51.569 52.037 0.116 0.000 0.690 674 A CB 1.373 20.567 19.000 0.323 0.000 1.281 674 A HN 0.455 nan 8.150 nan 0.000 0.402 675 D N 1.677 122.135 120.400 0.098 0.000 2.454 675 D HA 0.178 4.821 4.640 0.005 0.000 0.225 675 D C 0.661 177.109 176.300 0.245 0.000 1.081 675 D CA -0.497 53.595 54.000 0.153 0.000 0.864 675 D CB 0.453 41.299 40.800 0.076 0.000 1.040 675 D HN 0.583 nan 8.370 nan 0.000 0.517 676 W N 3.996 125.344 121.300 0.080 0.000 2.342 676 W HA -0.212 4.450 4.660 0.005 0.000 0.297 676 W C 1.621 178.183 176.519 0.072 0.000 1.213 676 W CA 0.959 58.338 57.345 0.057 0.000 1.251 676 W CB 0.113 29.586 29.460 0.021 0.000 1.136 676 W HN 0.307 nan 8.180 nan 0.000 0.526 677 V N -0.298 119.924 119.914 0.515 0.000 2.469 677 V HA -0.318 3.805 4.120 0.005 0.000 0.251 677 V C 1.530 177.741 176.094 0.194 0.000 1.064 677 V CA 2.119 64.656 62.300 0.396 0.000 1.066 677 V CB -0.830 31.228 31.823 0.392 0.000 0.667 677 V HN 0.319 nan 8.190 nan 0.000 0.461 678 W N -1.556 119.749 121.300 0.007 0.000 2.640 678 W HA 0.219 4.881 4.660 0.004 0.000 0.271 678 W C 2.177 178.610 176.519 -0.143 0.000 1.218 678 W CA -0.001 57.316 57.345 -0.045 0.000 1.382 678 W CB -0.096 29.359 29.460 -0.008 0.000 1.067 678 W HN 0.056 nan 8.180 nan 0.000 0.590 679 I N 0.109 120.672 120.570 -0.011 0.000 2.252 679 I HA -0.107 4.066 4.170 0.005 0.000 0.245 679 I C 0.729 176.663 176.117 -0.305 0.000 1.102 679 I CA 0.862 62.025 61.300 -0.229 0.000 1.385 679 I CB -1.628 36.155 38.000 -0.361 0.000 1.064 679 I HN -0.416 nan 8.210 nan 0.000 0.414 680 V N 3.873 123.516 119.914 -0.453 0.000 2.529 680 V HA 0.043 4.166 4.120 0.005 0.000 0.292 680 V C -1.859 174.058 176.094 -0.296 0.000 1.028 680 V CA -0.853 61.160 62.300 -0.479 0.000 1.074 680 V CB -0.014 31.276 31.823 -0.889 0.000 0.958 680 V HN 0.139 nan 8.190 nan 0.000 0.481 681 P HA 0.244 nan 4.420 nan 0.000 0.274 681 P C -2.116 175.051 177.300 -0.221 0.000 1.246 681 P CA -1.428 61.541 63.100 -0.217 0.000 0.795 681 P CB 0.109 31.675 31.700 -0.222 0.000 1.006 682 P HA 0.133 nan 4.420 nan 0.000 0.257 682 P C -0.210 176.977 177.300 -0.188 0.000 1.281 682 P CA 0.687 63.670 63.100 -0.195 0.000 0.826 682 P CB 0.028 31.608 31.700 -0.199 0.000 1.237 683 M N -4.358 115.095 119.600 -0.245 0.000 2.550 683 M HA 0.567 5.050 4.480 0.005 0.000 0.292 683 M C -0.301 175.883 176.300 -0.193 0.000 1.221 683 M CA -0.590 54.584 55.300 -0.211 0.000 0.873 683 M CB 1.995 34.457 32.600 -0.229 0.000 1.727 683 M HN -0.338 nan 8.290 nan 0.000 0.459 684 S N 0.397 116.037 115.700 -0.100 0.000 3.587 684 S HA -0.185 4.288 4.470 0.005 0.000 0.337 684 S C 1.118 175.684 174.600 -0.057 0.000 1.119 684 S CA 0.901 59.081 58.200 -0.033 0.000 0.976 684 S CB -2.065 61.191 63.200 0.093 0.000 0.922 684 S HN 1.235 nan 8.310 nan 0.000 0.503 685 G N 2.294 111.026 108.800 -0.113 0.000 2.599 685 G HA2 -0.351 3.611 3.960 0.005 0.000 0.219 685 G HA3 -0.351 3.611 3.960 0.005 0.000 0.219 685 G C 1.466 176.213 174.900 -0.254 0.000 1.193 685 G CA 1.709 46.737 45.100 -0.120 0.000 0.778 685 G HN 1.333 nan 8.290 nan 0.000 0.589 686 S N 0.709 116.008 115.700 -0.668 0.000 2.555 686 S HA 0.037 4.510 4.470 0.005 0.000 0.230 686 S C 2.150 176.714 174.600 -0.060 0.000 0.978 686 S CA 0.968 58.625 58.200 -0.905 0.000 0.934 686 S CB -0.412 62.061 63.200 -1.211 0.000 0.766 686 S HN 0.776 nan 8.310 nan 0.000 0.533 687 I N 0.649 121.223 120.570 0.008 0.000 3.793 687 I HA 0.223 4.396 4.170 0.005 0.000 0.315 687 I C 0.505 176.751 176.117 0.216 0.000 1.275 687 I CA -0.175 61.208 61.300 0.138 0.000 1.214 687 I CB -0.628 37.447 38.000 0.125 0.000 1.018 687 I HN 0.227 nan 8.210 nan 0.000 0.439 688 T N -1.353 113.318 114.554 0.195 0.000 2.902 688 T HA 0.447 4.800 4.350 0.005 0.000 0.283 688 T C -1.587 173.285 174.700 0.287 0.000 1.009 688 T CA -1.925 60.301 62.100 0.210 0.000 1.051 688 T CB 1.576 70.517 68.868 0.121 0.000 0.999 688 T HN -0.073 nan 8.240 nan 0.000 0.474 689 P HA -0.043 nan 4.420 nan 0.000 0.223 689 P C 1.796 179.298 177.300 0.337 0.000 1.151 689 P CA 0.673 63.967 63.100 0.323 0.000 0.787 689 P CB -0.347 31.483 31.700 0.218 0.000 0.788 690 V N -3.523 116.533 119.914 0.236 0.000 2.515 690 V HA -0.205 3.918 4.120 0.005 0.000 0.250 690 V C 2.334 178.499 176.094 0.119 0.000 1.058 690 V CA 1.214 63.611 62.300 0.162 0.000 1.064 690 V CB -2.250 29.593 31.823 0.033 0.000 0.675 690 V HN -0.102 nan 8.190 nan 0.000 0.461 691 F N 1.831 121.739 119.950 -0.069 0.000 2.154 691 F HA -0.218 4.311 4.527 0.004 0.000 0.301 691 F C 2.475 178.397 175.800 0.203 0.000 1.087 691 F CA 2.419 60.384 58.000 -0.060 0.000 1.274 691 F CB -0.322 38.531 39.000 -0.245 0.000 1.009 691 F HN 0.278 nan 8.300 nan 0.000 0.485 692 H N -1.140 118.238 119.070 0.515 0.000 2.539 692 H HA 0.097 4.655 4.556 0.004 0.000 0.267 692 H C 0.336 175.906 175.328 0.402 0.000 0.982 692 H CA 0.317 56.631 56.048 0.444 0.000 1.146 692 H CB -0.127 29.881 29.762 0.411 0.000 1.382 692 H HN 0.261 nan 8.280 nan 0.000 0.577 693 Q N 1.913 121.988 119.800 0.457 0.000 2.314 693 Q HA 0.152 4.495 4.340 0.005 0.000 0.259 693 Q C -0.622 175.613 176.000 0.392 0.000 0.951 693 Q CA -0.409 55.615 55.803 0.368 0.000 0.909 693 Q CB 0.827 29.748 28.738 0.306 0.000 1.236 693 Q HN 0.220 nan 8.270 nan 0.000 0.444 694 E N 3.531 123.906 120.200 0.291 0.000 2.373 694 E HA 0.246 4.599 4.350 0.005 0.000 0.267 694 E C -0.518 176.219 176.600 0.228 0.000 1.032 694 E CA 0.298 56.830 56.400 0.219 0.000 0.889 694 E CB 0.830 30.635 29.700 0.175 0.000 0.984 694 E HN 0.587 nan 8.360 nan 0.000 0.425 695 M N 2.632 122.374 119.600 0.237 0.000 2.446 695 M HA 0.372 4.855 4.480 0.005 0.000 0.294 695 M C -1.165 175.256 176.300 0.202 0.000 1.158 695 M CA -0.637 54.822 55.300 0.265 0.000 0.899 695 M CB 1.806 34.617 32.600 0.351 0.000 1.687 695 M HN 0.251 nan 8.290 nan 0.000 0.455 696 L N 2.313 123.664 121.223 0.213 0.000 2.313 696 L HA 0.491 4.834 4.340 0.005 0.000 0.283 696 L C -0.536 176.390 176.870 0.094 0.000 1.013 696 L CA -0.686 54.272 54.840 0.198 0.000 0.816 696 L CB 1.531 43.774 42.059 0.307 0.000 1.236 696 L HN 0.607 nan 8.230 nan 0.000 0.419 697 N N 3.410 122.166 118.700 0.093 0.000 2.408 697 N HA 0.527 5.269 4.740 0.005 0.000 0.280 697 N C -1.440 174.114 175.510 0.074 0.000 1.002 697 N CA -0.189 52.852 53.050 -0.014 0.000 0.907 697 N CB 0.820 39.331 38.487 0.039 0.000 1.161 697 N HN 0.395 nan 8.380 nan 0.000 0.488 698 Y N -0.046 120.279 120.300 0.042 0.000 2.656 698 Y HA 0.483 5.035 4.550 0.004 0.000 0.334 698 Y C -0.835 175.073 175.900 0.013 0.000 1.179 698 Y CA -1.341 56.778 58.100 0.032 0.000 1.050 698 Y CB 0.918 39.409 38.460 0.052 0.000 1.308 698 Y HN 0.365 nan 8.280 nan 0.000 0.456 699 R N 2.389 123.024 120.500 0.224 0.000 2.229 699 R HA 0.670 5.013 4.340 0.005 0.000 0.332 699 R C -1.721 174.665 176.300 0.144 0.000 0.989 699 R CA -0.390 55.773 56.100 0.105 0.000 0.842 699 R CB 0.461 30.794 30.300 0.055 0.000 1.119 699 R HN 0.858 nan 8.270 nan 0.000 0.456 700 L N 3.307 124.589 121.223 0.098 0.000 2.344 700 L HA 0.509 4.852 4.340 0.005 0.000 0.272 700 L C 0.356 177.241 176.870 0.024 0.000 1.035 700 L CA -0.932 53.958 54.840 0.083 0.000 0.807 700 L CB 2.096 44.205 42.059 0.085 0.000 1.237 700 L HN 0.728 nan 8.230 nan 0.000 0.442 701 T N -0.880 113.694 114.554 0.033 0.000 2.925 701 T HA 0.555 4.908 4.350 0.005 0.000 0.285 701 T C -2.575 172.156 174.700 0.053 0.000 1.021 701 T CA -2.171 59.936 62.100 0.011 0.000 1.042 701 T CB 1.471 70.351 68.868 0.019 0.000 1.037 701 T HN 0.212 nan 8.240 nan 0.000 0.481 702 P HA 0.287 nan 4.420 nan 0.000 0.268 702 P C -0.568 176.627 177.300 -0.175 0.000 1.208 702 P CA -0.178 62.857 63.100 -0.109 0.000 0.777 702 P CB 0.432 32.046 31.700 -0.143 0.000 0.875 703 S N 0.119 115.663 115.700 -0.261 0.000 2.570 703 S HA 0.654 5.126 4.470 0.005 0.000 0.270 703 S C -1.192 173.142 174.600 -0.443 0.000 1.149 703 S CA -0.813 57.213 58.200 -0.289 0.000 0.837 703 S CB 0.671 63.786 63.200 -0.141 0.000 1.124 703 S HN 0.071 nan 8.310 nan 0.000 0.465 704 F N 1.543 121.413 119.950 -0.134 0.000 2.404 704 F HA 0.604 5.134 4.527 0.004 0.000 0.345 704 F C 0.957 176.644 175.800 -0.188 0.000 1.110 704 F CA -0.167 57.749 58.000 -0.140 0.000 1.130 704 F CB 1.022 39.914 39.000 -0.180 0.000 1.129 704 F HN 0.499 nan 8.300 nan 0.000 0.500 705 E N 1.769 121.986 120.200 0.028 0.000 2.312 705 E HA 0.270 4.623 4.350 0.005 0.000 0.267 705 E C -1.195 175.364 176.600 -0.069 0.000 0.894 705 E CA -0.926 55.418 56.400 -0.094 0.000 0.773 705 E CB 1.788 31.471 29.700 -0.029 0.000 1.241 705 E HN 0.328 nan 8.360 nan 0.000 0.432 706 Y N 1.192 121.502 120.300 0.017 0.000 2.357 706 Y HA 0.117 4.669 4.550 0.004 0.000 0.340 706 Y C 1.009 176.898 175.900 -0.018 0.000 1.260 706 Y CA -0.006 58.091 58.100 -0.004 0.000 1.425 706 Y CB 0.586 39.033 38.460 -0.021 0.000 1.326 706 Y HN 0.283 nan 8.280 nan 0.000 0.580 707 Q N 1.480 121.367 119.800 0.145 0.000 2.416 707 Q HA 0.627 4.970 4.340 0.005 0.000 0.281 707 Q C -3.013 172.944 176.000 -0.070 0.000 1.067 707 Q CA -2.411 53.405 55.803 0.021 0.000 0.809 707 Q CB 1.815 30.551 28.738 -0.003 0.000 1.418 707 Q HN 0.277 nan 8.270 nan 0.000 0.411 708 P HA 0.085 nan 4.420 nan 0.000 0.270 708 P C -0.794 176.277 177.300 -0.381 0.000 1.223 708 P CA -0.100 62.871 63.100 -0.215 0.000 0.785 708 P CB 0.377 31.965 31.700 -0.186 0.000 0.923 709 D N 2.645 122.700 120.400 -0.576 0.000 2.455 709 D HA 0.008 4.651 4.640 0.005 0.000 0.241 709 D C -1.311 174.306 176.300 -1.138 0.000 1.138 709 D CA -0.815 52.533 54.000 -1.086 0.000 0.877 709 D CB 0.439 40.201 40.800 -1.729 0.000 1.187 709 D HN 0.252 nan 8.370 nan 0.000 0.451 710 P HA -0.074 nan 4.420 nan 0.000 0.225 710 P C 1.351 178.115 177.300 -0.893 0.000 1.156 710 P CA 0.665 63.177 63.100 -0.981 0.000 0.787 710 P CB -0.116 30.820 31.700 -1.273 0.000 0.802 711 W N 0.258 121.083 121.300 -0.792 0.000 2.421 711 W HA 0.020 4.683 4.660 0.004 0.000 0.270 711 W C 1.285 177.808 176.519 0.006 0.000 1.233 711 W CA 0.460 57.662 57.345 -0.239 0.000 1.226 711 W CB -2.147 27.350 29.460 0.062 0.000 1.121 711 W HN -0.158 nan 8.180 nan 0.000 0.579 712 N N 0.305 118.858 118.700 -0.245 0.000 2.416 712 N HA -0.053 4.689 4.740 0.005 0.000 0.177 712 N C 1.532 177.010 175.510 -0.053 0.000 1.036 712 N CA 2.073 55.068 53.050 -0.092 0.000 0.901 712 N CB -0.287 38.075 38.487 -0.209 0.000 0.976 712 N HN 0.495 nan 8.380 nan 0.000 0.444 713 T N -3.824 110.667 114.554 -0.105 0.000 2.955 713 T HA 0.066 4.418 4.350 0.005 0.000 0.251 713 T C 0.630 175.329 174.700 -0.002 0.000 1.002 713 T CA -0.210 61.854 62.100 -0.061 0.000 0.970 713 T CB -0.145 68.657 68.868 -0.111 0.000 1.091 713 T HN 0.058 nan 8.240 nan 0.000 0.495 714 H N 1.671 120.685 119.070 -0.093 0.000 2.886 714 H HA 0.423 4.981 4.556 0.005 0.000 0.329 714 H C -0.547 174.746 175.328 -0.058 0.000 1.044 714 H CA -0.230 55.750 56.048 -0.113 0.000 1.456 714 H CB 0.504 30.174 29.762 -0.153 0.000 1.464 714 H HN 0.029 nan 8.280 nan 0.000 0.573 715 V N 7.337 126.868 119.914 -0.638 0.000 2.339 715 V HA 0.003 4.126 4.120 0.005 0.000 0.261 715 V C -0.315 175.383 176.094 -0.660 0.000 1.058 715 V CA -0.442 61.600 62.300 -0.431 0.000 0.897 715 V CB -0.574 31.088 31.823 -0.267 0.000 1.052 715 V HN 0.741 nan 8.190 nan 0.000 0.480 716 W N 5.788 126.916 121.300 -0.287 0.000 2.303 716 W HA 0.272 4.934 4.660 0.004 0.000 0.318 716 W C 1.405 177.880 176.519 -0.075 0.000 1.362 716 W CA -0.462 56.815 57.345 -0.113 0.000 1.234 716 W CB 0.718 30.212 29.460 0.057 0.000 1.248 716 W HN 0.423 nan 8.180 nan 0.000 0.546 717 K N 2.460 122.951 120.400 0.153 0.000 2.137 717 K HA 0.269 4.591 4.320 0.005 0.000 0.202 717 K C 1.051 177.734 176.600 0.139 0.000 1.052 717 K CA 1.046 57.391 56.287 0.097 0.000 0.961 717 K CB -0.449 32.083 32.500 0.052 0.000 0.741 717 K HN 0.727 nan 8.250 nan 0.000 0.452 718 G N 0.000 108.932 108.800 0.220 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 718 G CA 0.000 45.197 45.100 0.161 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925