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 2g6l_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.600 176.300 0.500 0.000 0.893 299 R CA 0.000 56.302 56.100 0.336 0.000 0.921 299 R CB 0.000 30.508 30.300 0.347 0.000 0.687 300 F N 3.007 123.017 119.950 0.100 0.000 2.291 300 F HA 0.487 4.664 4.527 -0.583 0.000 0.368 300 F C -0.277 175.565 175.800 0.071 0.000 1.085 300 F CA -0.920 57.145 58.000 0.109 0.000 1.165 300 F CB 0.831 39.864 39.000 0.055 0.000 1.429 300 F HN -0.056 nan 8.300 nan 0.000 0.503 301 L N 3.712 125.018 121.223 0.139 0.000 2.371 301 L HA 0.383 4.373 4.340 -0.584 0.000 0.272 301 L C 0.119 177.024 176.870 0.059 0.000 1.124 301 L CA -0.433 54.422 54.840 0.024 0.000 0.816 301 L CB 0.860 42.816 42.059 -0.172 0.000 1.129 301 L HN 0.411 nan 8.230 nan 0.000 0.448 302 K N 1.932 122.356 120.400 0.041 0.000 2.259 302 K HA 0.676 4.646 4.320 -0.584 0.000 0.249 302 K C -1.163 175.434 176.600 -0.006 0.000 0.942 302 K CA -0.751 55.548 56.287 0.021 0.000 0.816 302 K CB 2.635 35.140 32.500 0.008 0.000 1.155 302 K HN 0.421 nan 8.250 nan 0.000 0.428 303 V N -0.805 119.075 119.914 -0.056 0.000 2.588 303 V HA 0.559 4.329 4.120 -0.584 0.000 0.304 303 V C -0.832 175.185 176.094 -0.128 0.000 1.042 303 V CA -0.907 61.358 62.300 -0.058 0.000 0.877 303 V CB 1.512 33.310 31.823 -0.042 0.000 0.996 303 V HN 0.769 nan 8.190 nan 0.000 0.425 304 K N 3.738 124.065 120.400 -0.121 0.000 2.207 304 K HA 0.457 4.427 4.320 -0.584 0.000 0.255 304 K C -0.830 175.641 176.600 -0.214 0.000 0.941 304 K CA -0.673 55.457 56.287 -0.261 0.000 0.825 304 K CB 1.880 34.084 32.500 -0.494 0.000 1.119 304 K HN 0.895 nan 8.250 nan 0.000 0.430 305 N N 3.915 122.501 118.700 -0.191 0.000 2.422 305 N HA 0.086 4.475 4.740 -0.584 0.000 0.266 305 N C -0.369 175.085 175.510 -0.094 0.000 1.007 305 N CA -0.343 52.700 53.050 -0.012 0.000 0.941 305 N CB 0.480 38.981 38.487 0.023 0.000 1.115 305 N HN 0.680 nan 8.380 nan 0.000 0.492 306 W N 2.079 123.455 121.300 0.126 0.000 3.180 306 W HA 0.156 4.465 4.660 -0.584 0.000 0.254 306 W C 1.950 178.525 176.519 0.092 0.000 1.318 306 W CA -0.228 57.186 57.345 0.116 0.000 1.608 306 W CB 0.329 29.879 29.460 0.151 0.000 1.124 306 W HN 0.667 nan 8.180 nan 0.000 0.694 307 E N -0.240 120.084 120.200 0.206 0.000 2.251 307 E HA -0.092 3.908 4.350 -0.584 0.000 0.194 307 E C 1.860 178.473 176.600 0.021 0.000 0.964 307 E CA 1.604 58.033 56.400 0.048 0.000 0.868 307 E CB 0.211 29.852 29.700 -0.098 0.000 0.828 307 E HN 0.213 nan 8.360 nan 0.000 0.481 308 T N -2.990 111.572 114.554 0.014 0.000 2.971 308 T HA 0.127 4.127 4.350 -0.584 0.000 0.252 308 T C 0.604 175.273 174.700 -0.052 0.000 1.022 308 T CA 0.376 62.466 62.100 -0.016 0.000 0.980 308 T CB 0.419 69.279 68.868 -0.012 0.000 1.044 308 T HN 0.042 nan 8.240 nan 0.000 0.501 309 D N 0.134 120.475 120.400 -0.097 0.000 2.911 309 D HA -0.127 4.163 4.640 -0.584 0.000 0.199 309 D C -0.008 176.193 176.300 -0.165 0.000 1.041 309 D CA 0.484 54.383 54.000 -0.168 0.000 1.013 309 D CB -1.643 39.087 40.800 -0.115 0.000 1.093 309 D HN 0.417 nan 8.370 nan 0.000 0.431 310 V N 1.011 120.849 119.914 -0.126 0.000 2.763 310 V HA 0.182 3.952 4.120 -0.584 0.000 0.306 310 V C 0.880 176.878 176.094 -0.161 0.000 1.059 310 V CA 0.191 62.419 62.300 -0.119 0.000 1.138 310 V CB 1.734 33.502 31.823 -0.091 0.000 0.940 310 V HN -0.023 nan 8.190 nan 0.000 0.489 311 V N 5.945 125.769 119.914 -0.150 0.000 2.638 311 V HA 0.522 4.292 4.120 -0.584 0.000 0.306 311 V C -0.359 175.637 176.094 -0.163 0.000 1.052 311 V CA -0.548 61.652 62.300 -0.165 0.000 0.885 311 V CB 1.755 33.494 31.823 -0.140 0.000 0.999 311 V HN 0.627 nan 8.190 nan 0.000 0.424 312 L N 2.900 123.980 121.223 -0.238 0.000 2.342 312 L HA 0.731 4.721 4.340 -0.584 0.000 0.271 312 L C -0.027 176.772 176.870 -0.118 0.000 1.008 312 L CA -0.503 54.168 54.840 -0.282 0.000 0.818 312 L CB 2.359 43.910 42.059 -0.846 0.000 1.296 312 L HN 0.532 nan 8.230 nan 0.000 0.427 313 T N -0.032 114.562 114.554 0.066 0.000 2.824 313 T HA 0.238 4.238 4.350 -0.584 0.000 0.280 313 T C -0.775 174.091 174.700 0.277 0.000 0.995 313 T CA -0.431 61.757 62.100 0.146 0.000 1.009 313 T CB 1.647 70.602 68.868 0.145 0.000 0.955 313 T HN 0.458 nan 8.240 nan 0.000 0.452 314 D N 1.898 122.434 120.400 0.228 0.000 2.381 314 D HA 0.255 4.545 4.640 -0.584 0.000 0.235 314 D C 0.787 177.114 176.300 0.045 0.000 1.068 314 D CA -0.400 53.721 54.000 0.202 0.000 0.832 314 D CB 1.595 42.560 40.800 0.275 0.000 1.101 314 D HN 0.647 nan 8.370 nan 0.000 0.515 315 T N 0.984 115.446 114.554 -0.153 0.000 2.969 315 T HA -0.040 3.960 4.350 -0.584 0.000 0.250 315 T C 1.870 176.333 174.700 -0.396 0.000 1.021 315 T CA -0.201 61.641 62.100 -0.429 0.000 1.003 315 T CB 0.073 68.592 68.868 -0.582 0.000 1.040 315 T HN 0.242 nan 8.240 nan 0.000 0.492 316 L N 3.303 124.378 121.223 -0.247 0.000 2.127 316 L HA -0.130 3.860 4.340 -0.584 0.000 0.211 316 L C 2.548 179.209 176.870 -0.348 0.000 1.089 316 L CA 1.989 56.696 54.840 -0.222 0.000 0.757 316 L CB -1.004 40.986 42.059 -0.114 0.000 0.899 316 L HN 0.611 nan 8.230 nan 0.000 0.434 317 H N -1.171 117.523 119.070 -0.626 0.000 2.489 317 H HA -0.135 4.070 4.556 -0.584 0.000 0.293 317 H C 1.997 176.994 175.328 -0.551 0.000 1.066 317 H CA 1.442 56.800 56.048 -1.149 0.000 1.305 317 H CB -0.744 28.271 29.762 -1.245 0.000 1.386 317 H HN 0.448 nan 8.280 nan 0.000 0.551 318 L N 0.630 121.201 121.223 -1.086 0.000 2.265 318 L HA -0.123 3.867 4.340 -0.584 0.000 0.215 318 L C 1.876 178.527 176.870 -0.364 0.000 1.117 318 L CA 1.301 55.712 54.840 -0.716 0.000 0.782 318 L CB -0.226 41.476 42.059 -0.594 0.000 0.914 318 L HN 0.221 nan 8.230 nan 0.000 0.441 319 K N -0.457 119.761 120.400 -0.303 0.000 2.476 319 K HA 0.063 4.033 4.320 -0.584 0.000 0.196 319 K C 0.801 177.338 176.600 -0.104 0.000 1.025 319 K CA -0.178 56.012 56.287 -0.163 0.000 1.138 319 K CB 0.273 32.699 32.500 -0.124 0.000 0.860 319 K HN 0.034 nan 8.250 nan 0.000 0.515 320 S N 0.550 116.165 115.700 -0.141 0.000 2.549 320 S HA -0.020 4.100 4.470 -0.584 0.000 0.286 320 S C 1.069 175.663 174.600 -0.011 0.000 1.314 320 S CA 0.131 58.309 58.200 -0.037 0.000 1.062 320 S CB 0.995 64.166 63.200 -0.048 0.000 0.865 320 S HN 0.313 nan 8.310 nan 0.000 0.498 321 T N 4.622 119.191 114.554 0.025 0.000 3.151 321 T HA 0.312 4.312 4.350 -0.584 0.000 0.239 321 T C 0.709 175.426 174.700 0.028 0.000 0.979 321 T CA -0.040 62.072 62.100 0.019 0.000 1.194 321 T CB -0.496 68.385 68.868 0.022 0.000 0.982 321 T HN 0.578 nan 8.240 nan 0.000 0.428 322 L N 1.855 123.101 121.223 0.038 0.000 2.475 322 L HA 0.421 4.411 4.340 -0.584 0.000 0.250 322 L C 0.727 177.624 176.870 0.046 0.000 1.224 322 L CA -0.513 54.349 54.840 0.037 0.000 0.821 322 L CB 0.157 42.236 42.059 0.033 0.000 1.141 322 L HN 0.351 nan 8.230 nan 0.000 0.494 323 E N -0.778 119.446 120.200 0.041 0.000 2.322 323 E HA 0.174 4.174 4.350 -0.584 0.000 0.257 323 E C 0.220 176.851 176.600 0.052 0.000 1.155 323 E CA 0.142 56.568 56.400 0.044 0.000 0.936 323 E CB 1.081 30.802 29.700 0.036 0.000 1.130 323 E HN 0.741 nan 8.360 nan 0.000 0.465 324 T N -3.227 111.358 114.554 0.052 0.000 2.975 324 T HA 0.301 4.301 4.350 -0.584 0.000 0.261 324 T C 1.259 175.987 174.700 0.047 0.000 0.984 324 T CA 0.368 62.501 62.100 0.055 0.000 0.911 324 T CB 0.559 69.468 68.868 0.067 0.000 1.127 324 T HN 0.748 nan 8.240 nan 0.000 0.514 325 G N 0.554 109.379 108.800 0.043 0.000 2.217 325 G HA2 -0.246 3.364 3.960 -0.584 0.000 0.246 325 G HA3 -0.246 3.364 3.960 -0.584 0.000 0.246 325 G C 0.303 175.227 174.900 0.040 0.000 0.990 325 G CA -0.112 45.013 45.100 0.040 0.000 0.627 325 G HN 0.745 nan 8.290 nan 0.000 0.522 326 C N 0.737 120.061 119.300 0.040 0.000 2.328 326 C HA 0.997 5.107 4.460 -0.584 0.000 0.378 326 C C 0.813 175.822 174.990 0.032 0.000 1.249 326 C CA 0.514 59.553 59.018 0.036 0.000 2.204 326 C CB 1.252 29.013 27.740 0.034 0.000 2.218 326 C HN 1.141 nan 8.230 nan 0.000 0.564 327 T N -2.106 112.464 114.554 0.027 0.000 2.843 327 T HA 0.363 4.362 4.350 -0.584 0.000 0.302 327 T C 0.018 174.705 174.700 -0.023 0.000 1.232 327 T CA -0.504 61.604 62.100 0.014 0.000 1.009 327 T CB 1.117 70.011 68.868 0.044 0.000 1.254 327 T HN 0.539 nan 8.240 nan 0.000 0.504 328 E N -0.015 120.127 120.200 -0.096 0.000 2.396 328 E HA -0.099 3.901 4.350 -0.584 0.000 0.200 328 E C 1.220 177.664 176.600 -0.260 0.000 1.023 328 E CA 1.331 57.615 56.400 -0.193 0.000 0.857 328 E CB -0.290 29.238 29.700 -0.287 0.000 0.775 328 E HN 0.620 nan 8.360 nan 0.000 0.525 329 H N -1.078 117.998 119.070 0.010 0.000 2.729 329 H HA 0.418 4.623 4.556 -0.584 0.000 0.263 329 H C 0.149 175.481 175.328 0.007 0.000 0.961 329 H CA 0.080 56.133 56.048 0.008 0.000 1.217 329 H CB 1.055 30.822 29.762 0.008 0.000 1.447 329 H HN 0.115 nan 8.280 nan 0.000 0.496 330 I N 0.590 121.227 120.570 0.111 0.000 2.644 330 I HA 0.182 4.001 4.170 -0.584 0.000 0.291 330 I C -1.105 175.039 176.117 0.044 0.000 1.180 330 I CA -0.725 60.618 61.300 0.071 0.000 1.040 330 I CB 1.990 40.031 38.000 0.068 0.000 1.255 330 I HN 0.016 nan 8.210 nan 0.000 0.422 331 C N 7.868 127.187 119.300 0.032 0.000 2.307 331 C HA 0.535 4.645 4.460 -0.584 0.000 0.340 331 C C 0.740 175.748 174.990 0.031 0.000 1.275 331 C CA -0.450 58.583 59.018 0.025 0.000 1.811 331 C CB 0.205 27.951 27.740 0.010 0.000 2.372 331 C HN 0.845 nan 8.230 nan 0.000 0.531 332 M N 5.075 124.698 119.600 0.038 0.000 2.771 332 M HA 0.211 4.341 4.480 -0.584 0.000 0.341 332 M C 1.768 178.102 176.300 0.056 0.000 1.226 332 M CA -0.029 55.298 55.300 0.044 0.000 0.955 332 M CB 0.201 32.827 32.600 0.043 0.000 1.318 332 M HN 0.963 nan 8.290 nan 0.000 0.514 333 G N 1.155 109.988 108.800 0.055 0.000 2.499 333 G HA2 -0.221 3.389 3.960 -0.584 0.000 0.221 333 G HA3 -0.221 3.389 3.960 -0.584 0.000 0.221 333 G C 1.477 176.444 174.900 0.112 0.000 1.109 333 G CA 1.524 46.669 45.100 0.075 0.000 0.749 333 G HN 0.583 nan 8.290 nan 0.000 0.568 334 S N -0.368 115.393 115.700 0.102 0.000 2.556 334 S HA 0.333 4.452 4.470 -0.584 0.000 0.216 334 S C 0.656 175.333 174.600 0.130 0.000 0.970 334 S CA -0.596 57.683 58.200 0.131 0.000 0.912 334 S CB 0.079 63.340 63.200 0.101 0.000 0.790 334 S HN 0.011 nan 8.310 nan 0.000 0.504 335 I N 2.735 123.368 120.570 0.105 0.000 2.396 335 I HA 0.231 4.051 4.170 -0.584 0.000 0.289 335 I C 1.589 177.773 176.117 0.111 0.000 1.056 335 I CA -0.168 61.186 61.300 0.089 0.000 1.365 335 I CB 0.156 38.191 38.000 0.059 0.000 1.407 335 I HN 0.295 nan 8.210 nan 0.000 0.509 336 M N 5.652 125.326 119.600 0.123 0.000 2.106 336 M HA -0.125 4.005 4.480 -0.584 0.000 0.259 336 M C 0.400 176.709 176.300 0.014 0.000 1.068 336 M CA 1.966 57.350 55.300 0.141 0.000 1.100 336 M CB -0.053 32.624 32.600 0.129 0.000 1.351 336 M HN 0.417 nan 8.290 nan 0.000 0.404 337 L N 0.033 121.238 121.223 -0.029 0.000 2.556 337 L HA 0.371 4.361 4.340 -0.584 0.000 0.243 337 L C -2.177 174.695 176.870 0.003 0.000 1.331 337 L CA -1.629 53.174 54.840 -0.062 0.000 0.927 337 L CB -0.098 41.864 42.059 -0.162 0.000 1.219 337 L HN -0.016 nan 8.230 nan 0.000 0.490 349 R N 2.217 122.718 120.500 0.002 0.000 2.560 349 R HA 0.636 4.626 4.340 -0.584 0.000 0.270 349 R C 0.078 176.392 176.300 0.023 0.000 1.074 349 R CA 0.234 56.342 56.100 0.013 0.000 1.140 349 R CB 1.410 31.719 30.300 0.015 0.000 1.073 349 R HN 0.916 nan 8.270 nan 0.000 0.527 350 T N -2.203 112.369 114.554 0.031 0.000 2.948 350 T HA 0.245 4.245 4.350 -0.584 0.000 0.285 350 T C 0.967 175.697 174.700 0.051 0.000 1.019 350 T CA -0.976 61.145 62.100 0.035 0.000 1.013 350 T CB 1.493 70.379 68.868 0.030 0.000 1.117 350 T HN 0.439 nan 8.240 nan 0.000 0.533 351 K N 0.238 120.667 120.400 0.049 0.000 2.103 351 K HA -0.131 3.839 4.320 -0.584 0.000 0.207 351 K C 1.515 178.163 176.600 0.080 0.000 1.048 351 K CA 1.832 58.156 56.287 0.062 0.000 0.930 351 K CB -0.231 32.291 32.500 0.037 0.000 0.716 351 K HN 0.579 nan 8.250 nan 0.000 0.444 352 D N 0.911 121.348 120.400 0.062 0.000 2.117 352 D HA -0.126 4.164 4.640 -0.584 0.000 0.198 352 D C 1.984 178.335 176.300 0.084 0.000 0.982 352 D CA 1.123 55.166 54.000 0.071 0.000 0.828 352 D CB -0.160 40.668 40.800 0.047 0.000 0.967 352 D HN 0.276 nan 8.370 nan 0.000 0.464 353 Q N -0.261 119.579 119.800 0.066 0.000 2.119 353 Q HA -0.083 3.906 4.340 -0.584 0.000 0.201 353 Q C 2.042 178.084 176.000 0.069 0.000 0.972 353 Q CA 0.506 56.344 55.803 0.057 0.000 0.847 353 Q CB -0.028 28.735 28.738 0.042 0.000 0.903 353 Q HN 0.180 nan 8.270 nan 0.000 0.433 354 L N 0.027 121.306 121.223 0.093 0.000 1.988 354 L HA -0.119 3.871 4.340 -0.584 0.000 0.207 354 L C 2.066 179.005 176.870 0.114 0.000 1.071 354 L CA 1.574 56.483 54.840 0.115 0.000 0.744 354 L CB -0.841 41.308 42.059 0.150 0.000 0.893 354 L HN 0.120 nan 8.230 nan 0.000 0.433 355 F N 1.833 121.785 119.950 0.003 0.000 2.111 355 F HA -0.200 3.976 4.527 -0.584 0.000 0.300 355 F C -0.569 175.227 175.800 -0.007 0.000 1.088 355 F CA 2.251 60.232 58.000 -0.031 0.000 1.243 355 F CB -1.754 37.224 39.000 -0.036 0.000 0.996 355 F HN 0.228 nan 8.300 nan 0.000 0.483 356 P HA -0.204 nan 4.420 nan 0.000 0.215 356 P C 2.158 179.366 177.300 -0.155 0.000 1.153 356 P CA 1.895 64.901 63.100 -0.156 0.000 0.853 356 P CB -0.269 31.424 31.700 -0.011 0.000 0.788 357 L N -0.375 120.809 121.223 -0.066 0.000 2.017 357 L HA -0.142 3.848 4.340 -0.584 0.000 0.208 357 L C 2.915 179.793 176.870 0.013 0.000 1.073 357 L CA 1.759 56.598 54.840 -0.003 0.000 0.745 357 L CB -1.454 40.626 42.059 0.035 0.000 0.894 357 L HN -0.058 nan 8.230 nan 0.000 0.432 358 A N 0.189 122.976 122.820 -0.056 0.000 1.908 358 A HA -0.272 3.698 4.320 -0.584 0.000 0.218 358 A C 2.409 179.923 177.584 -0.116 0.000 1.181 358 A CA 2.138 54.139 52.037 -0.061 0.000 0.627 358 A CB -0.507 18.266 19.000 -0.379 0.000 0.818 358 A HN 0.354 nan 8.150 nan 0.000 0.445 359 K N -0.233 119.922 120.400 -0.408 0.000 2.009 359 K HA -0.230 3.740 4.320 -0.584 0.000 0.210 359 K C 2.141 178.692 176.600 -0.081 0.000 1.049 359 K CA 1.753 57.822 56.287 -0.365 0.000 0.929 359 K CB -0.248 31.882 32.500 -0.617 0.000 0.714 359 K HN 0.619 nan 8.250 nan 0.000 0.440 360 E N -0.297 119.877 120.200 -0.044 0.000 2.070 360 E HA -0.248 3.751 4.350 -0.584 0.000 0.197 360 E C 1.921 178.590 176.600 0.116 0.000 1.004 360 E CA 1.504 57.931 56.400 0.045 0.000 0.805 360 E CB -0.244 29.485 29.700 0.048 0.000 0.744 360 E HN 0.379 nan 8.360 nan 0.000 0.451 361 F N 1.400 121.362 119.950 0.021 0.000 2.051 361 F HA -0.146 4.032 4.527 -0.582 0.000 0.296 361 F C 2.069 177.926 175.800 0.095 0.000 1.122 361 F CA 1.488 59.532 58.000 0.073 0.000 1.201 361 F CB -0.455 38.602 39.000 0.094 0.000 0.978 361 F HN -0.011 nan 8.300 nan 0.000 0.472 362 L N 0.070 121.285 121.223 -0.015 0.000 2.079 362 L HA -0.257 3.733 4.340 -0.584 0.000 0.210 362 L C 2.186 179.036 176.870 -0.033 0.000 1.081 362 L CA 1.485 56.314 54.840 -0.018 0.000 0.752 362 L CB -0.996 41.158 42.059 0.158 0.000 0.896 362 L HN 0.149 nan 8.230 nan 0.000 0.433 363 D N 0.013 120.436 120.400 0.038 0.000 2.104 363 D HA -0.221 4.069 4.640 -0.584 0.000 0.194 363 D C 2.313 178.648 176.300 0.059 0.000 0.994 363 D CA 1.661 55.763 54.000 0.170 0.000 0.830 363 D CB -0.219 40.774 40.800 0.322 0.000 0.959 363 D HN 0.576 nan 8.370 nan 0.000 0.452 364 Q N -0.509 119.243 119.800 -0.081 0.000 2.123 364 Q HA -0.200 3.790 4.340 -0.584 0.000 0.199 364 Q C 2.250 178.033 176.000 -0.362 0.000 0.966 364 Q CA 0.929 56.640 55.803 -0.154 0.000 0.845 364 Q CB -0.746 27.950 28.738 -0.069 0.000 0.907 364 Q HN 0.333 nan 8.270 nan 0.000 0.439 365 Y N 0.992 120.826 120.300 -0.777 0.000 2.070 365 Y HA -0.290 3.910 4.550 -0.583 0.000 0.280 365 Y C 1.743 177.181 175.900 -0.770 0.000 1.148 365 Y CA 1.675 59.070 58.100 -1.175 0.000 1.125 365 Y CB -0.691 36.984 38.460 -1.309 0.000 0.975 365 Y HN 0.088 nan 8.280 nan 0.000 0.492 366 Y N -0.556 119.323 120.300 -0.701 0.000 2.274 366 Y HA -0.201 3.999 4.550 -0.584 0.000 0.290 366 Y C 3.089 178.757 175.900 -0.388 0.000 1.145 366 Y CA 1.772 59.478 58.100 -0.656 0.000 1.203 366 Y CB -0.773 37.219 38.460 -0.780 0.000 0.984 366 Y HN 0.260 nan 8.280 nan 0.000 0.533 367 S N -0.553 115.084 115.700 -0.106 0.000 2.383 367 S HA -0.183 3.937 4.470 -0.584 0.000 0.227 367 S C 2.276 176.769 174.600 -0.179 0.000 1.026 367 S CA 1.469 59.632 58.200 -0.062 0.000 0.981 367 S CB -0.580 62.515 63.200 -0.174 0.000 0.818 367 S HN 0.568 nan 8.310 nan 0.000 0.472 368 S N 1.974 117.496 115.700 -0.296 0.000 2.428 368 S HA 0.020 4.140 4.470 -0.584 0.000 0.230 368 S C 1.685 176.130 174.600 -0.259 0.000 1.014 368 S CA 0.814 58.879 58.200 -0.226 0.000 0.957 368 S CB -0.937 62.157 63.200 -0.177 0.000 0.784 368 S HN 0.821 nan 8.310 nan 0.000 0.499 369 I N -2.059 118.246 120.570 -0.441 0.000 3.806 369 I HA 0.410 4.230 4.170 -0.584 0.000 0.321 369 I C 0.152 176.144 176.117 -0.207 0.000 1.315 369 I CA -0.437 60.639 61.300 -0.372 0.000 1.148 369 I CB -0.609 37.025 38.000 -0.612 0.000 1.028 369 I HN 0.023 nan 8.210 nan 0.000 0.415 370 K N 1.589 121.907 120.400 -0.138 0.000 3.129 370 K HA -0.168 3.802 4.320 -0.584 0.000 0.273 370 K C 0.275 176.872 176.600 -0.005 0.000 1.123 370 K CA 0.699 56.955 56.287 -0.051 0.000 0.800 370 K CB -1.207 31.267 32.500 -0.042 0.000 1.238 370 K HN 0.584 nan 8.250 nan 0.000 0.492 371 R N 0.190 120.698 120.500 0.014 0.000 2.690 371 R HA 0.138 4.128 4.340 -0.584 0.000 0.419 371 R C -0.454 175.953 176.300 0.178 0.000 1.090 371 R CA -0.470 55.688 56.100 0.097 0.000 1.064 371 R CB 0.278 30.655 30.300 0.129 0.000 1.391 371 R HN 0.070 nan 8.270 nan 0.000 0.586 372 F N 1.289 121.262 119.950 0.038 0.000 2.578 372 F HA 0.166 4.343 4.527 -0.584 0.000 0.381 372 F C 1.387 177.305 175.800 0.196 0.000 1.069 372 F CA 1.360 59.430 58.000 0.116 0.000 1.231 372 F CB 0.722 39.744 39.000 0.037 0.000 1.086 372 F HN 0.490 nan 8.300 nan 0.000 0.564 373 G N 3.658 112.324 108.800 -0.223 0.000 2.198 373 G HA2 -0.255 3.355 3.960 -0.584 0.000 0.260 373 G HA3 -0.255 3.355 3.960 -0.584 0.000 0.260 373 G C 0.200 174.988 174.900 -0.187 0.000 1.025 373 G CA 0.385 45.243 45.100 -0.404 0.000 0.769 373 G HN 1.124 nan 8.290 nan 0.000 0.507 374 S N -1.428 114.224 115.700 -0.081 0.000 2.713 374 S HA 0.625 4.745 4.470 -0.584 0.000 0.277 374 S C 1.415 175.952 174.600 -0.104 0.000 1.168 374 S CA 0.271 58.441 58.200 -0.049 0.000 0.994 374 S CB 1.852 65.069 63.200 0.028 0.000 1.054 374 S HN 0.337 nan 8.310 nan 0.000 0.555 375 K N 0.164 120.523 120.400 -0.068 0.000 2.025 375 K HA -0.068 3.902 4.320 -0.584 0.000 0.207 375 K C 2.346 178.896 176.600 -0.085 0.000 1.049 375 K CA 1.208 57.447 56.287 -0.080 0.000 0.933 375 K CB -0.972 31.502 32.500 -0.044 0.000 0.714 375 K HN 0.736 nan 8.250 nan 0.000 0.438 376 A N 0.921 123.724 122.820 -0.029 0.000 1.903 376 A HA -0.285 3.685 4.320 -0.584 0.000 0.219 376 A C 2.037 179.501 177.584 -0.199 0.000 1.191 376 A CA 2.088 54.133 52.037 0.014 0.000 0.638 376 A CB -1.133 17.972 19.000 0.176 0.000 0.823 376 A HN 0.664 nan 8.150 nan 0.000 0.451 377 H N -1.349 117.354 119.070 -0.612 0.000 2.267 377 H HA -0.156 4.050 4.556 -0.584 0.000 0.297 377 H C 2.180 177.121 175.328 -0.645 0.000 1.080 377 H CA 1.616 56.923 56.048 -1.235 0.000 1.278 377 H CB -0.103 29.128 29.762 -0.885 0.000 1.365 377 H HN 0.353 nan 8.280 nan 0.000 0.489 378 M N 0.997 120.350 119.600 -0.411 0.000 2.080 378 M HA -0.176 3.954 4.480 -0.584 0.000 0.260 378 M C 1.817 178.005 176.300 -0.187 0.000 1.068 378 M CA 1.278 56.373 55.300 -0.343 0.000 1.109 378 M CB -0.955 31.481 32.600 -0.273 0.000 1.342 378 M HN 0.359 nan 8.290 nan 0.000 0.405 379 D N 0.027 120.344 120.400 -0.138 0.000 2.108 379 D HA -0.204 4.085 4.640 -0.584 0.000 0.190 379 D C 2.015 178.293 176.300 -0.036 0.000 0.995 379 D CA 1.775 55.735 54.000 -0.068 0.000 0.834 379 D CB -0.461 40.318 40.800 -0.035 0.000 0.967 379 D HN 0.253 nan 8.370 nan 0.000 0.446 380 R N 0.520 121.003 120.500 -0.029 0.000 2.096 380 R HA -0.156 3.834 4.340 -0.584 0.000 0.240 380 R C 2.206 178.531 176.300 0.042 0.000 1.139 380 R CA 1.060 57.188 56.100 0.047 0.000 0.952 380 R CB -0.936 29.445 30.300 0.135 0.000 0.854 380 R HN 0.190 nan 8.270 nan 0.000 0.436 381 L N 0.853 122.078 121.223 0.002 0.000 2.079 381 L HA -0.133 3.857 4.340 -0.584 0.000 0.210 381 L C 2.081 179.012 176.870 0.102 0.000 1.081 381 L CA 2.307 57.182 54.840 0.057 0.000 0.752 381 L CB -0.824 41.232 42.059 -0.005 0.000 0.896 381 L HN 0.383 nan 8.230 nan 0.000 0.433 382 E N -0.105 120.107 120.200 0.019 0.000 2.072 382 E HA -0.254 3.746 4.350 -0.584 0.000 0.190 382 E C 2.168 178.765 176.600 -0.005 0.000 0.982 382 E CA 1.611 58.006 56.400 -0.009 0.000 0.803 382 E CB -0.287 29.388 29.700 -0.041 0.000 0.755 382 E HN 0.660 nan 8.360 nan 0.000 0.453 383 E N -0.316 119.892 120.200 0.013 0.000 2.051 383 E HA -0.165 3.834 4.350 -0.584 0.000 0.192 383 E C 1.973 178.593 176.600 0.033 0.000 0.991 383 E CA 1.668 58.082 56.400 0.024 0.000 0.799 383 E CB 0.003 29.729 29.700 0.044 0.000 0.748 383 E HN 0.202 nan 8.360 nan 0.000 0.449 384 V N 2.283 122.221 119.914 0.040 0.000 2.307 384 V HA -0.269 3.501 4.120 -0.584 0.000 0.245 384 V C 2.575 178.675 176.094 0.010 0.000 1.045 384 V CA 1.916 64.212 62.300 -0.006 0.000 1.024 384 V CB -0.940 30.799 31.823 -0.139 0.000 0.651 384 V HN 0.444 nan 8.190 nan 0.000 0.449 385 N N 0.761 119.504 118.700 0.072 0.000 2.061 385 N HA -0.242 4.148 4.740 -0.584 0.000 0.193 385 N C 1.873 177.297 175.510 -0.145 0.000 1.030 385 N CA 2.028 55.010 53.050 -0.114 0.000 0.856 385 N CB -0.112 38.176 38.487 -0.331 0.000 1.023 385 N HN 0.529 nan 8.380 nan 0.000 0.424 386 K N 0.608 120.957 120.400 -0.085 0.000 2.002 386 K HA -0.157 3.813 4.320 -0.584 0.000 0.209 386 K C 2.042 178.628 176.600 -0.023 0.000 1.048 386 K CA 1.293 57.543 56.287 -0.063 0.000 0.930 386 K CB -0.292 32.185 32.500 -0.039 0.000 0.714 386 K HN 0.345 nan 8.250 nan 0.000 0.438 387 E N 1.209 121.417 120.200 0.013 0.000 2.130 387 E HA -0.225 3.775 4.350 -0.584 0.000 0.196 387 E C 1.956 178.594 176.600 0.063 0.000 0.998 387 E CA 1.198 57.629 56.400 0.052 0.000 0.806 387 E CB -0.045 29.714 29.700 0.099 0.000 0.738 387 E HN 0.258 nan 8.360 nan 0.000 0.459 388 I N 0.822 121.426 120.570 0.056 0.000 2.133 388 I HA -0.226 3.594 4.170 -0.584 0.000 0.238 388 I C 2.693 178.827 176.117 0.029 0.000 1.074 388 I CA 1.020 62.365 61.300 0.075 0.000 1.342 388 I CB -0.367 37.683 38.000 0.084 0.000 1.053 388 I HN 0.148 nan 8.210 nan 0.000 0.404 389 E N 0.504 120.690 120.200 -0.023 0.000 2.171 389 E HA -0.232 3.768 4.350 -0.584 0.000 0.197 389 E C 2.195 178.786 176.600 -0.016 0.000 0.997 389 E CA 1.614 57.990 56.400 -0.039 0.000 0.810 389 E CB -0.077 29.573 29.700 -0.083 0.000 0.738 389 E HN 0.353 nan 8.360 nan 0.000 0.467 390 S N -0.910 114.787 115.700 -0.005 0.000 2.355 390 S HA -0.063 4.057 4.470 -0.584 0.000 0.216 390 S C 1.978 176.587 174.600 0.015 0.000 1.037 390 S CA 1.720 59.922 58.200 0.003 0.000 0.955 390 S CB -0.301 62.902 63.200 0.005 0.000 0.877 390 S HN 0.424 nan 8.310 nan 0.000 0.488 391 T N -0.251 114.321 114.554 0.030 0.000 3.100 391 T HA 0.152 4.152 4.350 -0.584 0.000 0.253 391 T C 0.964 175.686 174.700 0.038 0.000 1.118 391 T CA 1.128 63.248 62.100 0.034 0.000 1.058 391 T CB -0.419 68.477 68.868 0.047 0.000 0.953 391 T HN 1.210 nan 8.240 nan 0.000 0.515 392 S N -0.923 114.804 115.700 0.045 0.000 3.635 392 S HA -0.170 3.950 4.470 -0.584 0.000 0.328 392 S C 0.248 174.892 174.600 0.072 0.000 1.135 392 S CA 1.002 59.232 58.200 0.049 0.000 0.942 392 S CB -2.889 60.329 63.200 0.029 0.000 0.930 392 S HN 1.488 nan 8.310 nan 0.000 0.512 393 T N -0.770 113.853 114.554 0.115 0.000 2.622 393 T HA 0.519 4.519 4.350 -0.584 0.000 0.283 393 T C -1.439 173.424 174.700 0.272 0.000 1.950 393 T CA 0.022 62.220 62.100 0.164 0.000 0.947 393 T CB 0.332 69.223 68.868 0.037 0.000 2.084 393 T HN 1.775 nan 8.240 nan 0.000 0.463 394 Y N -0.642 119.662 120.300 0.008 0.000 2.853 394 Y HA 0.850 5.051 4.550 -0.581 0.000 0.326 394 Y C -1.687 174.224 175.900 0.018 0.000 1.384 394 Y CA -1.238 56.877 58.100 0.025 0.000 1.077 394 Y CB 0.901 39.395 38.460 0.055 0.000 1.395 394 Y HN 0.556 nan 8.280 nan 0.000 0.451 395 Q N 1.863 121.692 119.800 0.048 0.000 2.375 395 Q HA 0.509 4.499 4.340 -0.584 0.000 0.271 395 Q C -1.216 174.817 176.000 0.055 0.000 1.074 395 Q CA -0.816 54.958 55.803 -0.048 0.000 0.808 395 Q CB 3.208 31.961 28.738 0.024 0.000 1.327 395 Q HN 0.761 nan 8.270 nan 0.000 0.441 396 L N 1.558 122.776 121.223 -0.009 0.000 2.395 396 L HA 0.352 4.342 4.340 -0.584 0.000 0.269 396 L C 0.758 177.656 176.870 0.047 0.000 1.133 396 L CA -0.772 54.108 54.840 0.068 0.000 0.812 396 L CB 0.316 42.383 42.059 0.014 0.000 1.125 396 L HN 0.216 nan 8.230 nan 0.000 0.452 397 K N 1.127 121.553 120.400 0.045 0.000 2.149 397 K HA 0.058 4.027 4.320 -0.584 0.000 0.245 397 K C 0.538 177.124 176.600 -0.023 0.000 1.024 397 K CA -0.352 55.943 56.287 0.013 0.000 0.899 397 K CB 0.543 33.043 32.500 0.000 0.000 1.038 397 K HN 0.458 nan 8.250 nan 0.000 0.496 398 D N 0.544 120.931 120.400 -0.022 0.000 2.144 398 D HA -0.134 4.155 4.640 -0.584 0.000 0.199 398 D C 1.657 177.934 176.300 -0.038 0.000 0.984 398 D CA 1.837 55.816 54.000 -0.036 0.000 0.834 398 D CB -0.286 40.499 40.800 -0.024 0.000 0.955 398 D HN 0.709 nan 8.370 nan 0.000 0.465 399 T N -0.581 113.950 114.554 -0.039 0.000 2.720 399 T HA -0.167 3.833 4.350 -0.584 0.000 0.268 399 T C 1.820 176.455 174.700 -0.108 0.000 1.037 399 T CA 1.187 63.268 62.100 -0.033 0.000 1.144 399 T CB -0.383 68.480 68.868 -0.008 0.000 0.864 399 T HN 0.222 nan 8.240 nan 0.000 0.444 400 E N 0.758 120.820 120.200 -0.230 0.000 2.107 400 E HA 0.040 4.040 4.350 -0.584 0.000 0.191 400 E C 2.106 178.765 176.600 0.098 0.000 0.982 400 E CA 0.763 57.063 56.400 -0.166 0.000 0.809 400 E CB -0.275 29.387 29.700 -0.063 0.000 0.756 400 E HN 0.294 nan 8.360 nan 0.000 0.459 401 L N 1.175 122.388 121.223 -0.016 0.000 1.994 401 L HA -0.171 3.819 4.340 -0.584 0.000 0.208 401 L C 2.074 178.907 176.870 -0.061 0.000 1.071 401 L CA 1.580 56.361 54.840 -0.099 0.000 0.745 401 L CB -0.276 41.683 42.059 -0.167 0.000 0.892 401 L HN 0.109 nan 8.230 nan 0.000 0.431 402 I N -1.662 118.900 120.570 -0.013 0.000 2.163 402 I HA -0.364 3.456 4.170 -0.584 0.000 0.243 402 I C 2.402 178.598 176.117 0.132 0.000 1.085 402 I CA 1.851 63.163 61.300 0.020 0.000 1.347 402 I CB -0.487 37.527 38.000 0.023 0.000 1.044 402 I HN 0.381 nan 8.210 nan 0.000 0.408 403 Y N 1.522 121.888 120.300 0.110 0.000 2.181 403 Y HA -0.199 4.000 4.550 -0.584 0.000 0.288 403 Y C 2.337 178.419 175.900 0.303 0.000 1.146 403 Y CA 1.693 59.937 58.100 0.240 0.000 1.164 403 Y CB -0.714 37.873 38.460 0.212 0.000 0.982 403 Y HN 0.087 nan 8.280 nan 0.000 0.515 404 G N -0.297 108.666 108.800 0.271 0.000 2.402 404 G HA2 -0.195 3.415 3.960 -0.584 0.000 0.216 404 G HA3 -0.195 3.415 3.960 -0.584 0.000 0.216 404 G C 1.780 176.645 174.900 -0.059 0.000 1.162 404 G CA 0.802 45.969 45.100 0.111 0.000 0.777 404 G HN 0.600 nan 8.290 nan 0.000 0.539 405 A N 0.938 123.717 122.820 -0.069 0.000 1.873 405 A HA 0.040 4.010 4.320 -0.584 0.000 0.215 405 A C 2.292 179.920 177.584 0.074 0.000 1.186 405 A CA 1.873 53.862 52.037 -0.079 0.000 0.616 405 A CB -0.349 18.605 19.000 -0.077 0.000 0.823 405 A HN 0.345 nan 8.150 nan 0.000 0.442 406 K N -1.281 119.202 120.400 0.138 0.000 2.063 406 K HA -0.188 3.782 4.320 -0.584 0.000 0.208 406 K C 1.953 178.658 176.600 0.174 0.000 1.048 406 K CA 1.832 58.285 56.287 0.275 0.000 0.928 406 K CB -0.323 32.359 32.500 0.305 0.000 0.713 406 K HN 0.631 nan 8.250 nan 0.000 0.442 407 H N -0.183 118.826 119.070 -0.101 0.000 2.462 407 H HA 0.047 4.253 4.556 -0.584 0.000 0.292 407 H C 1.845 177.065 175.328 -0.179 0.000 1.049 407 H CA 1.118 56.998 56.048 -0.281 0.000 1.334 407 H CB -0.031 29.453 29.762 -0.463 0.000 1.404 407 H HN 0.258 nan 8.280 nan 0.000 0.544 408 A N 0.217 122.995 122.820 -0.069 0.000 1.933 408 A HA -0.192 3.778 4.320 -0.584 0.000 0.218 408 A C 2.010 179.680 177.584 0.143 0.000 1.175 408 A CA 1.372 53.290 52.037 -0.198 0.000 0.628 408 A CB -0.839 17.690 19.000 -0.784 0.000 0.814 408 A HN 0.598 nan 8.150 nan 0.000 0.444 409 W N 0.875 122.229 121.300 0.090 0.000 2.409 409 W HA -0.057 4.255 4.660 -0.580 0.000 0.299 409 W C 2.269 178.737 176.519 -0.084 0.000 1.203 409 W CA 1.264 58.647 57.345 0.063 0.000 1.298 409 W CB -0.653 28.813 29.460 0.011 0.000 1.127 409 W HN 0.352 nan 8.180 nan 0.000 0.528 410 R N 0.333 120.738 120.500 -0.159 0.000 2.127 410 R HA -0.183 3.806 4.340 -0.584 0.000 0.238 410 R C 1.422 177.528 176.300 -0.324 0.000 1.134 410 R CA 1.816 57.572 56.100 -0.573 0.000 0.975 410 R CB -0.430 29.136 30.300 -1.224 0.000 0.865 410 R HN 0.083 nan 8.270 nan 0.000 0.447 411 N N 0.014 118.607 118.700 -0.178 0.000 2.336 411 N HA 0.038 4.428 4.740 -0.584 0.000 0.189 411 N C -0.455 175.021 175.510 -0.057 0.000 1.113 411 N CA 0.507 53.486 53.050 -0.119 0.000 0.858 411 N CB 0.729 39.162 38.487 -0.090 0.000 0.970 411 N HN 0.128 nan 8.380 nan 0.000 0.471 412 A N 1.217 124.052 122.820 0.025 0.000 2.655 412 A HA 0.151 4.121 4.320 -0.584 0.000 0.297 412 A C 1.415 178.985 177.584 -0.023 0.000 1.461 412 A CA -0.214 51.838 52.037 0.024 0.000 1.146 412 A CB -0.371 18.682 19.000 0.089 0.000 1.108 412 A HN 0.274 nan 8.150 nan 0.000 0.550 413 S N 2.371 118.021 115.700 -0.083 0.000 2.465 413 S HA -0.187 3.933 4.470 -0.584 0.000 0.241 413 S C 1.451 176.000 174.600 -0.085 0.000 1.000 413 S CA 1.321 59.469 58.200 -0.087 0.000 0.964 413 S CB -0.211 62.905 63.200 -0.141 0.000 0.763 413 S HN 0.763 nan 8.310 nan 0.000 0.512 414 R N -0.606 119.816 120.500 -0.129 0.000 2.334 414 R HA 0.287 4.277 4.340 -0.584 0.000 0.216 414 R C 0.147 176.448 176.300 0.003 0.000 0.905 414 R CA -0.045 55.991 56.100 -0.107 0.000 1.064 414 R CB 0.063 30.108 30.300 -0.424 0.000 1.046 414 R HN 0.423 nan 8.270 nan 0.000 0.508 415 C N 0.583 119.875 119.300 -0.014 0.000 2.325 415 C HA 0.215 4.325 4.460 -0.584 0.000 0.347 415 C C 1.902 176.866 174.990 -0.044 0.000 1.263 415 C CA -0.598 58.440 59.018 0.032 0.000 1.806 415 C CB 0.708 28.527 27.740 0.133 0.000 2.405 415 C HN 0.263 nan 8.230 nan 0.000 0.537 416 V N 5.820 125.680 119.914 -0.090 0.000 3.406 416 V HA 0.222 3.992 4.120 -0.584 0.000 0.263 416 V C 1.748 177.910 176.094 0.113 0.000 1.172 416 V CA 1.944 64.122 62.300 -0.203 0.000 1.140 416 V CB -0.041 31.666 31.823 -0.192 0.000 0.784 416 V HN 1.071 nan 8.190 nan 0.000 0.467 417 G N -0.610 108.264 108.800 0.124 0.000 3.518 417 G HA2 0.080 3.690 3.960 -0.584 0.000 0.273 417 G HA3 0.080 3.690 3.960 -0.584 0.000 0.273 417 G C 1.140 176.079 174.900 0.065 0.000 1.199 417 G CA -0.375 44.805 45.100 0.134 0.000 0.899 417 G HN 0.409 nan 8.290 nan 0.000 0.533 418 R N -0.193 120.276 120.500 -0.052 0.000 2.328 418 R HA 0.152 4.142 4.340 -0.584 0.000 0.207 418 R C 1.950 177.748 176.300 -0.835 0.000 1.056 418 R CA 0.065 55.854 56.100 -0.519 0.000 1.016 418 R CB -0.093 29.984 30.300 -0.372 0.000 0.872 418 R HN 0.450 nan 8.270 nan 0.000 0.471 419 I N 0.918 121.114 120.570 -0.624 0.000 2.700 419 I HA -0.233 3.587 4.170 -0.584 0.000 0.261 419 I C 1.129 177.095 176.117 -0.252 0.000 1.219 419 I CA 1.244 62.306 61.300 -0.398 0.000 1.463 419 I CB 0.178 38.139 38.000 -0.065 0.000 1.092 419 I HN 0.215 nan 8.210 nan 0.000 0.452 420 Q N 0.433 120.030 119.800 -0.338 0.000 2.280 420 Q HA -0.073 3.917 4.340 -0.584 0.000 0.201 420 Q C 1.561 177.092 176.000 -0.782 0.000 0.890 420 Q CA 0.144 55.743 55.803 -0.340 0.000 0.947 420 Q CB -0.104 28.614 28.738 -0.033 0.000 1.081 420 Q HN 0.762 nan 8.270 nan 0.000 0.502 421 W N 1.354 121.940 121.300 -1.191 0.000 2.308 421 W HA -0.244 4.065 4.660 -0.585 0.000 0.301 421 W C 1.330 177.492 176.519 -0.595 0.000 1.220 421 W CA 1.654 58.157 57.345 -1.404 0.000 1.240 421 W CB -1.243 27.561 29.460 -1.092 0.000 1.142 421 W HN 0.165 nan 8.180 nan 0.000 0.521 422 S N 0.804 115.544 115.700 -1.600 0.000 2.522 422 S HA -0.032 4.088 4.470 -0.584 0.000 0.227 422 S C 1.429 175.712 174.600 -0.529 0.000 0.986 422 S CA 0.796 58.213 58.200 -1.305 0.000 0.929 422 S CB -0.461 61.864 63.200 -1.458 0.000 0.769 422 S HN 0.388 nan 8.310 nan 0.000 0.529 423 K N 0.663 120.855 120.400 -0.346 0.000 2.417 423 K HA 0.287 4.256 4.320 -0.584 0.000 0.196 423 K C -0.081 176.541 176.600 0.036 0.000 1.023 423 K CA -0.354 55.866 56.287 -0.112 0.000 1.122 423 K CB -0.107 32.366 32.500 -0.045 0.000 0.850 423 K HN 0.310 nan 8.250 nan 0.000 0.521 424 L N 2.312 123.606 121.223 0.119 0.000 2.513 424 L HA -0.043 3.947 4.340 -0.584 0.000 0.272 424 L C -0.009 176.842 176.870 -0.032 0.000 1.187 424 L CA 0.412 55.349 54.840 0.161 0.000 0.895 424 L CB 0.356 42.588 42.059 0.288 0.000 1.147 424 L HN 0.033 nan 8.230 nan 0.000 0.483 425 Q N 3.885 123.611 119.800 -0.124 0.000 2.279 425 Q HA 0.438 4.427 4.340 -0.584 0.000 0.256 425 Q C -1.391 174.262 176.000 -0.579 0.000 0.937 425 Q CA -0.243 55.334 55.803 -0.376 0.000 0.933 425 Q CB 1.163 29.608 28.738 -0.488 0.000 1.189 425 Q HN 0.527 nan 8.270 nan 0.000 0.417 426 V N 5.794 125.381 119.914 -0.545 0.000 2.394 426 V HA 0.428 4.197 4.120 -0.584 0.000 0.282 426 V C -0.739 175.002 176.094 -0.588 0.000 1.031 426 V CA -0.565 61.454 62.300 -0.468 0.000 0.881 426 V CB 0.591 32.263 31.823 -0.251 0.000 0.982 426 V HN 0.649 nan 8.190 nan 0.000 0.451 427 F N 2.572 122.388 119.950 -0.223 0.000 2.361 427 F HA 0.353 4.534 4.527 -0.576 0.000 0.364 427 F C 0.511 176.143 175.800 -0.280 0.000 1.117 427 F CA -1.222 56.648 58.000 -0.218 0.000 1.071 427 F CB 1.007 39.893 39.000 -0.191 0.000 1.188 427 F HN 0.443 nan 8.300 nan 0.000 0.464 428 D N 3.448 123.811 120.400 -0.062 0.000 2.383 428 D HA 0.264 4.554 4.640 -0.584 0.000 0.245 428 D C 0.345 176.479 176.300 -0.277 0.000 1.263 428 D CA 0.207 54.100 54.000 -0.179 0.000 0.936 428 D CB 0.820 41.556 40.800 -0.106 0.000 1.053 428 D HN 0.591 nan 8.370 nan 0.000 0.507 429 A N 4.630 127.098 122.820 -0.586 0.000 2.684 429 A HA 0.151 4.121 4.320 -0.584 0.000 0.288 429 A C 1.708 178.993 177.584 -0.498 0.000 1.337 429 A CA -0.397 51.048 52.037 -0.987 0.000 0.946 429 A CB -0.052 17.844 19.000 -1.840 0.000 1.093 429 A HN 0.515 nan 8.150 nan 0.000 0.543 430 R N 0.485 120.817 120.500 -0.281 0.000 2.235 430 R HA -0.090 3.900 4.340 -0.584 0.000 0.213 430 R C 0.713 176.964 176.300 -0.082 0.000 1.059 430 R CA 1.242 57.246 56.100 -0.160 0.000 0.997 430 R CB 0.035 30.284 30.300 -0.086 0.000 0.884 430 R HN 0.684 nan 8.270 nan 0.000 0.462 431 D N -0.586 119.797 120.400 -0.027 0.000 2.340 431 D HA -0.060 4.230 4.640 -0.584 0.000 0.220 431 D C 0.345 176.720 176.300 0.125 0.000 1.039 431 D CA -0.210 53.826 54.000 0.060 0.000 0.866 431 D CB -0.559 40.298 40.800 0.096 0.000 0.913 431 D HN -0.016 nan 8.370 nan 0.000 0.523 432 C N 1.091 120.456 119.300 0.108 0.000 2.676 432 C HA 0.437 4.547 4.460 -0.584 0.000 0.416 432 C C 1.788 176.946 174.990 0.280 0.000 1.299 432 C CA 0.814 59.976 59.018 0.240 0.000 2.048 432 C CB 0.094 28.006 27.740 0.287 0.000 2.713 432 C HN 0.582 nan 8.230 nan 0.000 0.624 433 T N -0.158 114.598 114.554 0.336 0.000 3.080 433 T HA 0.273 4.273 4.350 -0.584 0.000 0.280 433 T C 0.143 175.006 174.700 0.272 0.000 0.926 433 T CA 0.571 62.881 62.100 0.351 0.000 0.883 433 T CB -0.162 68.840 68.868 0.224 0.000 1.194 433 T HN 0.931 nan 8.240 nan 0.000 0.541 434 T N -1.794 112.912 114.554 0.253 0.000 2.864 434 T HA 0.786 4.786 4.350 -0.584 0.000 0.299 434 T C 1.363 176.163 174.700 0.168 0.000 1.166 434 T CA -0.194 62.015 62.100 0.182 0.000 1.007 434 T CB 1.383 70.368 68.868 0.196 0.000 1.219 434 T HN 0.103 nan 8.240 nan 0.000 0.506 435 A N 0.261 123.169 122.820 0.146 0.000 1.978 435 A HA -0.085 3.885 4.320 -0.584 0.000 0.220 435 A C 1.916 179.499 177.584 -0.001 0.000 1.170 435 A CA 1.991 54.095 52.037 0.111 0.000 0.636 435 A CB -1.388 17.752 19.000 0.233 0.000 0.810 435 A HN 0.996 nan 8.150 nan 0.000 0.448 436 H N -0.899 118.267 119.070 0.160 0.000 2.357 436 H HA 0.031 5.140 4.556 0.922 0.000 0.301 436 H C 2.416 177.764 175.328 0.034 0.000 1.082 436 H CA 1.529 57.630 56.048 0.087 0.000 1.342 436 H CB -0.369 29.514 29.762 0.201 0.000 1.389 436 H HN 0.472 nan 8.280 nan 0.000 0.511 437 G N 0.213 109.142 108.800 0.215 0.000 2.446 437 G HA2 -0.284 3.326 3.960 -0.584 0.000 0.217 437 G HA3 -0.284 3.326 3.960 -0.584 0.000 0.217 437 G C 1.629 176.670 174.900 0.236 0.000 1.168 437 G CA 1.130 46.358 45.100 0.214 0.000 0.771 437 G HN 0.279 nan 8.290 nan 0.000 0.551 438 M N -0.515 119.152 119.600 0.111 0.000 2.080 438 M HA 0.014 4.144 4.480 -0.584 0.000 0.260 438 M C 2.348 178.637 176.300 -0.019 0.000 1.068 438 M CA 1.434 56.715 55.300 -0.032 0.000 1.109 438 M CB -0.471 31.913 32.600 -0.359 0.000 1.342 438 M HN 0.291 nan 8.290 nan 0.000 0.405 439 F N 1.423 121.118 119.950 -0.426 0.000 2.126 439 F HA -0.294 3.977 4.527 -0.428 0.000 0.299 439 F C 2.113 177.785 175.800 -0.213 0.000 1.096 439 F CA 1.974 59.655 58.000 -0.532 0.000 1.255 439 F CB -0.295 37.962 39.000 -1.238 0.000 0.997 439 F HN 0.180 nan 8.300 nan 0.000 0.479 440 N N -0.293 118.280 118.700 -0.211 0.000 2.058 440 N HA -0.263 4.127 4.740 -0.584 0.000 0.191 440 N C 1.835 177.199 175.510 -0.244 0.000 1.037 440 N CA 2.115 55.010 53.050 -0.258 0.000 0.848 440 N CB -0.842 37.563 38.487 -0.138 0.000 1.021 440 N HN 0.492 nan 8.380 nan 0.000 0.422 441 Y N 0.334 120.584 120.300 -0.082 0.000 2.224 441 Y HA -0.052 4.144 4.550 -0.591 0.000 0.289 441 Y C 2.184 178.032 175.900 -0.085 0.000 1.146 441 Y CA 1.057 59.128 58.100 -0.049 0.000 1.182 441 Y CB -0.042 38.508 38.460 0.150 0.000 0.983 441 Y HN 0.133 nan 8.280 nan 0.000 0.524 442 I N -1.703 118.916 120.570 0.081 0.000 2.286 442 I HA -0.326 3.494 4.170 -0.584 0.000 0.245 442 I C 2.264 178.294 176.117 -0.146 0.000 1.104 442 I CA 0.716 62.004 61.300 -0.020 0.000 1.397 442 I CB -0.463 37.507 38.000 -0.049 0.000 1.072 442 I HN 0.304 nan 8.210 nan 0.000 0.417 443 C N 0.932 120.026 119.300 -0.345 0.000 2.413 443 C HA -0.154 3.956 4.460 -0.584 0.000 0.276 443 C C 2.622 177.507 174.990 -0.175 0.000 1.236 443 C CA 0.920 59.737 59.018 -0.334 0.000 1.735 443 C CB -1.429 25.994 27.740 -0.529 0.000 2.031 443 C HN 0.553 nan 8.230 nan 0.000 0.474 444 N N -0.065 118.517 118.700 -0.196 0.000 2.149 444 N HA -0.157 4.233 4.740 -0.584 0.000 0.188 444 N C 1.426 176.848 175.510 -0.146 0.000 1.019 444 N CA 1.597 54.531 53.050 -0.193 0.000 0.857 444 N CB -0.862 37.441 38.487 -0.307 0.000 0.997 444 N HN 0.781 nan 8.380 nan 0.000 0.426 445 H N 0.318 119.247 119.070 -0.235 0.000 2.293 445 H HA -0.011 4.195 4.556 -0.583 0.000 0.300 445 H C 1.848 177.214 175.328 0.064 0.000 1.082 445 H CA 1.588 57.582 56.048 -0.090 0.000 1.308 445 H CB 0.056 29.810 29.762 -0.013 0.000 1.375 445 H HN -0.096 nan 8.280 nan 0.000 0.495 446 V N 1.094 121.158 119.914 0.249 0.000 2.324 446 V HA -0.288 3.482 4.120 -0.584 0.000 0.250 446 V C 2.510 178.680 176.094 0.126 0.000 1.060 446 V CA 2.343 64.741 62.300 0.163 0.000 1.042 446 V CB -0.566 31.270 31.823 0.023 0.000 0.650 446 V HN 0.441 nan 8.190 nan 0.000 0.450 447 K N -0.998 119.447 120.400 0.075 0.000 2.025 447 K HA -0.216 3.754 4.320 -0.584 0.000 0.207 447 K C 2.284 178.929 176.600 0.075 0.000 1.049 447 K CA 1.695 58.013 56.287 0.051 0.000 0.933 447 K CB -0.346 32.162 32.500 0.014 0.000 0.714 447 K HN 0.503 nan 8.250 nan 0.000 0.438 448 Y N 0.800 121.112 120.300 0.020 0.000 2.128 448 Y HA -0.229 3.969 4.550 -0.585 0.000 0.284 448 Y C 1.953 177.911 175.900 0.097 0.000 1.154 448 Y CA 1.967 60.106 58.100 0.065 0.000 1.149 448 Y CB -0.395 38.137 38.460 0.120 0.000 0.976 448 Y HN 0.160 nan 8.280 nan 0.000 0.505 449 A N -1.144 121.779 122.820 0.171 0.000 1.968 449 A HA -0.083 3.887 4.320 -0.584 0.000 0.217 449 A C 2.179 179.800 177.584 0.063 0.000 1.169 449 A CA 1.826 53.934 52.037 0.118 0.000 0.638 449 A CB -1.126 18.030 19.000 0.260 0.000 0.812 449 A HN 0.502 nan 8.150 nan 0.000 0.446 450 T N -0.003 114.593 114.554 0.069 0.000 2.737 450 T HA -0.105 3.895 4.350 -0.584 0.000 0.265 450 T C 1.072 175.772 174.700 -0.000 0.000 1.038 450 T CA 1.270 63.404 62.100 0.057 0.000 1.144 450 T CB -0.394 68.508 68.868 0.057 0.000 0.866 450 T HN 0.609 nan 8.240 nan 0.000 0.434 451 N N 1.258 119.928 118.700 -0.051 0.000 2.714 451 N HA -0.225 4.165 4.740 -0.584 0.000 0.252 451 N C -0.308 175.171 175.510 -0.052 0.000 1.014 451 N CA 0.717 53.715 53.050 -0.088 0.000 0.735 451 N CB -1.439 36.955 38.487 -0.155 0.000 0.924 451 N HN 0.595 nan 8.380 nan 0.000 0.540 452 K N -2.608 117.774 120.400 -0.030 0.000 3.088 452 K HA -0.229 3.741 4.320 -0.584 0.000 0.273 452 K C 1.006 177.587 176.600 -0.031 0.000 1.111 452 K CA 0.997 57.267 56.287 -0.028 0.000 0.803 452 K CB -1.781 30.700 32.500 -0.032 0.000 1.226 452 K HN 0.929 nan 8.250 nan 0.000 0.485 453 G N 0.668 109.456 108.800 -0.020 0.000 2.238 453 G HA2 -0.324 3.286 3.960 -0.584 0.000 0.217 453 G HA3 -0.324 3.286 3.960 -0.584 0.000 0.217 453 G C -0.117 174.770 174.900 -0.021 0.000 0.996 453 G CA 0.158 45.247 45.100 -0.019 0.000 0.632 453 G HN 0.486 nan 8.290 nan 0.000 0.503 454 N N 1.452 120.128 118.700 -0.039 0.000 3.229 454 N HA 0.443 4.833 4.740 -0.584 0.000 0.275 454 N C 0.760 176.245 175.510 -0.043 0.000 1.225 454 N CA -0.572 52.439 53.050 -0.065 0.000 1.119 454 N CB -0.201 38.241 38.487 -0.075 0.000 1.392 454 N HN 0.349 nan 8.380 nan 0.000 0.520 455 L N 1.703 122.937 121.223 0.018 0.000 2.543 455 L HA 0.047 4.037 4.340 -0.584 0.000 0.285 455 L C 0.576 177.567 176.870 0.201 0.000 1.236 455 L CA 0.574 55.497 54.840 0.138 0.000 0.871 455 L CB 0.124 42.367 42.059 0.306 0.000 1.121 455 L HN 0.377 nan 8.230 nan 0.000 0.501 456 R N 1.434 122.045 120.500 0.184 0.000 2.561 456 R HA 0.292 4.281 4.340 -0.584 0.000 0.297 456 R C -0.412 176.034 176.300 0.245 0.000 0.969 456 R CA -0.565 55.663 56.100 0.212 0.000 0.879 456 R CB 2.137 32.421 30.300 -0.027 0.000 1.178 456 R HN 0.783 nan 8.270 nan 0.000 0.445 457 S N 1.648 117.494 115.700 0.243 0.000 2.562 457 S HA 0.605 4.725 4.470 -0.584 0.000 0.281 457 S C 0.005 174.631 174.600 0.043 0.000 1.333 457 S CA -0.353 57.874 58.200 0.045 0.000 1.052 457 S CB 1.385 64.547 63.200 -0.063 0.000 0.884 457 S HN 0.727 nan 8.310 nan 0.000 0.506 458 A N 2.600 125.393 122.820 -0.045 0.000 2.610 458 A HA 0.809 4.779 4.320 -0.584 0.000 0.291 458 A C -1.184 176.366 177.584 -0.056 0.000 1.086 458 A CA -0.840 51.107 52.037 -0.149 0.000 0.677 458 A CB 1.166 20.035 19.000 -0.219 0.000 1.278 458 A HN 1.331 nan 8.150 nan 0.000 0.414 459 I N 0.248 120.780 120.570 -0.064 0.000 2.692 459 I HA 0.616 4.436 4.170 -0.584 0.000 0.293 459 I C -1.270 174.917 176.117 0.117 0.000 1.200 459 I CA -0.086 61.312 61.300 0.165 0.000 1.036 459 I CB 2.381 40.435 38.000 0.090 0.000 1.258 459 I HN 0.612 nan 8.210 nan 0.000 0.421 460 T N 7.838 122.517 114.554 0.208 0.000 2.792 460 T HA 0.576 4.575 4.350 -0.584 0.000 0.280 460 T C -0.383 174.110 174.700 -0.344 0.000 0.990 460 T CA -0.245 61.837 62.100 -0.029 0.000 0.960 460 T CB 0.973 69.843 68.868 0.004 0.000 0.939 460 T HN 0.303 nan 8.240 nan 0.000 0.439 461 I N 4.182 124.458 120.570 -0.491 0.000 2.354 461 I HA 0.392 4.211 4.170 -0.584 0.000 0.286 461 I C -0.443 175.294 176.117 -0.633 0.000 1.007 461 I CA -0.669 60.333 61.300 -0.495 0.000 1.167 461 I CB 0.636 38.334 38.000 -0.503 0.000 1.320 461 I HN 0.456 nan 8.210 nan 0.000 0.458 462 F N 6.678 126.514 119.950 -0.190 0.000 2.375 462 F HA 0.401 4.585 4.527 -0.572 0.000 0.313 462 F C -1.810 173.818 175.800 -0.285 0.000 1.176 462 F CA -2.319 55.484 58.000 -0.329 0.000 1.142 462 F CB -0.245 38.573 39.000 -0.303 0.000 1.275 462 F HN 0.237 nan 8.300 nan 0.000 0.544 463 P HA -0.045 nan 4.420 nan 0.000 0.263 463 P C -0.891 176.386 177.300 -0.038 0.000 1.175 463 P CA 0.019 62.956 63.100 -0.272 0.000 0.761 463 P CB 0.172 31.540 31.700 -0.553 0.000 0.794 464 Q N 3.140 122.915 119.800 -0.041 0.000 2.535 464 Q HA 0.138 4.128 4.340 -0.584 0.000 0.228 464 Q C 0.193 176.112 176.000 -0.135 0.000 1.062 464 Q CA -0.554 55.049 55.803 -0.334 0.000 0.967 464 Q CB 0.717 28.992 28.738 -0.772 0.000 1.273 464 Q HN 0.339 nan 8.270 nan 0.000 0.554 465 R N 0.033 120.430 120.500 -0.172 0.000 2.594 465 R HA 0.074 4.064 4.340 -0.584 0.000 0.272 465 R C 0.135 176.401 176.300 -0.057 0.000 1.074 465 R CA 0.860 56.932 56.100 -0.047 0.000 1.105 465 R CB 0.627 30.893 30.300 -0.057 0.000 1.008 465 R HN 0.971 nan 8.270 nan 0.000 0.472 466 T N -1.222 113.337 114.554 0.009 0.000 3.447 466 T HA 0.015 4.015 4.350 -0.584 0.000 0.218 466 T C 0.803 175.510 174.700 0.011 0.000 0.972 466 T CA 0.217 62.313 62.100 -0.007 0.000 1.264 466 T CB -0.120 68.739 68.868 -0.016 0.000 1.284 466 T HN 0.740 nan 8.240 nan 0.000 0.361 467 D N 0.851 121.284 120.400 0.054 0.000 2.431 467 D HA 0.282 4.572 4.640 -0.584 0.000 0.213 467 D C 1.607 177.960 176.300 0.088 0.000 1.130 467 D CA 0.639 54.681 54.000 0.070 0.000 0.834 467 D CB 0.089 40.944 40.800 0.092 0.000 0.985 467 D HN 0.822 nan 8.370 nan 0.000 0.504 468 G N 1.716 110.568 108.800 0.087 0.000 2.304 468 G HA2 -0.365 3.245 3.960 -0.584 0.000 0.252 468 G HA3 -0.365 3.245 3.960 -0.584 0.000 0.252 468 G C 1.024 175.964 174.900 0.067 0.000 1.014 468 G CA 0.440 45.578 45.100 0.063 0.000 0.619 468 G HN 0.432 nan 8.290 nan 0.000 0.525 469 K N 0.110 120.578 120.400 0.113 0.000 2.446 469 K HA 0.282 4.252 4.320 -0.584 0.000 0.203 469 K C 0.302 176.754 176.600 -0.247 0.000 1.027 469 K CA 0.187 56.468 56.287 -0.009 0.000 1.166 469 K CB 0.168 32.667 32.500 -0.002 0.000 0.869 469 K HN 0.591 nan 8.250 nan 0.000 0.504 470 H N -0.392 118.677 119.070 -0.001 0.000 2.907 470 H HA 0.166 4.371 4.556 -0.584 0.000 0.233 470 H C -1.141 174.181 175.328 -0.010 0.000 1.285 470 H CA -0.727 55.306 56.048 -0.026 0.000 0.981 470 H CB 0.336 30.105 29.762 0.012 0.000 2.255 470 H HN -0.003 nan 8.280 nan 0.000 0.601 471 D N 0.431 120.863 120.400 0.054 0.000 2.302 471 D HA 0.113 4.403 4.640 -0.584 0.000 0.248 471 D C -0.027 176.300 176.300 0.044 0.000 1.094 471 D CA 0.071 54.136 54.000 0.109 0.000 0.897 471 D CB 0.880 41.722 40.800 0.071 0.000 1.200 471 D HN 0.083 nan 8.370 nan 0.000 0.429 472 F N 2.005 121.979 119.950 0.040 0.000 2.394 472 F HA 0.401 4.573 4.527 -0.592 0.000 0.340 472 F C 0.980 176.800 175.800 0.032 0.000 1.105 472 F CA -0.295 57.712 58.000 0.012 0.000 1.124 472 F CB 0.897 39.907 39.000 0.017 0.000 1.145 472 F HN -0.149 nan 8.300 nan 0.000 0.505 473 R N 1.806 122.407 120.500 0.168 0.000 2.584 473 R HA 0.484 4.474 4.340 -0.584 0.000 0.276 473 R C -1.760 174.679 176.300 0.232 0.000 1.046 473 R CA -0.896 55.314 56.100 0.183 0.000 0.906 473 R CB 2.067 32.465 30.300 0.164 0.000 1.215 473 R HN 0.375 nan 8.270 nan 0.000 0.449 474 V N 3.285 123.314 119.914 0.191 0.000 2.364 474 V HA 0.155 3.925 4.120 -0.584 0.000 0.272 474 V C 0.412 176.672 176.094 0.277 0.000 1.036 474 V CA -0.403 62.011 62.300 0.190 0.000 0.880 474 V CB 1.181 33.055 31.823 0.086 0.000 0.991 474 V HN 0.735 nan 8.190 nan 0.000 0.460 475 W N 2.465 123.799 121.300 0.057 0.000 2.467 475 W HA 0.011 4.337 4.660 -0.557 0.000 0.275 475 W C 1.108 177.592 176.519 -0.058 0.000 1.239 475 W CA -0.231 57.216 57.345 0.171 0.000 1.266 475 W CB -0.676 29.056 29.460 0.454 0.000 1.112 475 W HN 0.526 nan 8.180 nan 0.000 0.576 476 N N -0.139 118.535 118.700 -0.043 0.000 2.381 476 N HA 0.002 4.392 4.740 -0.584 0.000 0.241 476 N C 1.353 176.656 175.510 -0.345 0.000 1.279 476 N CA 0.975 53.685 53.050 -0.567 0.000 0.896 476 N CB 0.558 38.863 38.487 -0.302 0.000 1.118 476 N HN -0.106 nan 8.380 nan 0.000 0.438 477 S N -0.383 115.097 115.700 -0.367 0.000 2.458 477 S HA 0.074 4.194 4.470 -0.584 0.000 0.223 477 S C 0.261 174.752 174.600 -0.182 0.000 1.019 477 S CA 0.339 58.419 58.200 -0.199 0.000 0.937 477 S CB 0.177 63.307 63.200 -0.115 0.000 0.788 477 S HN 0.613 nan 8.310 nan 0.000 0.511 478 Q N -0.461 119.216 119.800 -0.206 0.000 2.379 478 Q HA 0.485 4.475 4.340 -0.584 0.000 0.278 478 Q C 0.126 175.987 176.000 -0.231 0.000 1.068 478 Q CA -0.510 55.171 55.803 -0.203 0.000 0.816 478 Q CB 2.098 30.761 28.738 -0.124 0.000 1.387 478 Q HN 0.108 nan 8.270 nan 0.000 0.413 479 L N 0.838 121.922 121.223 -0.232 0.000 2.043 479 L HA -0.076 3.914 4.340 -0.584 0.000 0.212 479 L C 0.568 177.293 176.870 -0.242 0.000 1.075 479 L CA 1.522 56.237 54.840 -0.208 0.000 0.752 479 L CB -0.046 41.885 42.059 -0.215 0.000 0.891 479 L HN 0.508 nan 8.230 nan 0.000 0.432 480 I N -0.415 119.938 120.570 -0.362 0.000 2.418 480 I HA 0.355 4.175 4.170 -0.584 0.000 0.287 480 I C -0.420 175.084 176.117 -1.021 0.000 1.008 480 I CA -0.366 60.564 61.300 -0.616 0.000 1.104 480 I CB 1.612 39.212 38.000 -0.667 0.000 1.264 480 I HN 0.076 nan 8.210 nan 0.000 0.438 481 R N 4.558 124.562 120.500 -0.826 0.000 2.629 481 R HA 0.416 4.405 4.340 -0.584 0.000 0.266 481 R C -1.612 174.416 176.300 -0.453 0.000 1.051 481 R CA -1.008 54.672 56.100 -0.699 0.000 0.895 481 R CB 2.344 32.495 30.300 -0.249 0.000 1.246 481 R HN 0.406 nan 8.270 nan 0.000 0.459 482 Y N 0.534 120.803 120.300 -0.051 0.000 2.326 482 Y HA 0.380 4.580 4.550 -0.583 0.000 0.333 482 Y C 1.037 177.016 175.900 0.130 0.000 1.240 482 Y CA -0.538 57.631 58.100 0.115 0.000 1.365 482 Y CB 0.890 39.532 38.460 0.304 0.000 1.289 482 Y HN 0.591 nan 8.280 nan 0.000 0.548 483 A N 1.267 124.264 122.820 0.296 0.000 2.304 483 A HA 0.664 4.634 4.320 -0.584 0.000 0.271 483 A C 0.263 177.751 177.584 -0.160 0.000 1.091 483 A CA 0.075 52.129 52.037 0.029 0.000 0.812 483 A CB 0.074 19.094 19.000 0.034 0.000 1.056 483 A HN 0.877 nan 8.150 nan 0.000 0.489 484 G N 0.197 108.784 108.800 -0.355 0.000 2.683 484 G HA2 0.585 4.194 3.960 -0.584 0.000 0.299 484 G HA3 0.585 4.194 3.960 -0.584 0.000 0.299 484 G C -1.349 173.325 174.900 -0.378 0.000 1.432 484 G CA -0.266 44.663 45.100 -0.285 0.000 0.978 484 G HN 0.533 nan 8.290 nan 0.000 0.513 485 Y N 0.584 120.917 120.300 0.056 0.000 2.409 485 Y HA 0.484 4.683 4.550 -0.586 0.000 0.343 485 Y C 0.446 176.351 175.900 0.008 0.000 0.973 485 Y CA -1.296 56.826 58.100 0.037 0.000 1.064 485 Y CB 2.192 40.671 38.460 0.030 0.000 1.207 485 Y HN 0.260 nan 8.280 nan 0.000 0.452 486 K N 3.845 124.339 120.400 0.156 0.000 2.292 486 K HA 0.191 4.161 4.320 -0.584 0.000 0.290 486 K C -0.423 176.217 176.600 0.066 0.000 1.083 486 K CA -0.243 56.094 56.287 0.083 0.000 0.918 486 K CB 0.487 33.019 32.500 0.055 0.000 1.089 486 K HN 0.715 nan 8.250 nan 0.000 0.473 487 Q N 2.532 122.360 119.800 0.046 0.000 2.368 487 Q HA 0.066 4.056 4.340 -0.584 0.000 0.237 487 Q C -1.635 174.369 176.000 0.007 0.000 0.987 487 Q CA -1.887 53.925 55.803 0.017 0.000 0.896 487 Q CB 0.445 29.185 28.738 0.004 0.000 1.241 487 Q HN 0.286 nan 8.270 nan 0.000 0.485 488 P HA -0.216 nan 4.420 nan 0.000 0.216 488 P C 0.720 178.017 177.300 -0.004 0.000 1.150 488 P CA 1.262 64.358 63.100 -0.006 0.000 0.837 488 P CB 0.158 31.849 31.700 -0.013 0.000 0.786 489 D N -1.125 119.272 120.400 -0.006 0.000 2.280 489 D HA -0.163 4.127 4.640 -0.584 0.000 0.206 489 D C 1.665 177.964 176.300 -0.001 0.000 0.988 489 D CA 1.974 55.971 54.000 -0.006 0.000 0.886 489 D CB -0.676 40.119 40.800 -0.008 0.000 0.914 489 D HN 0.235 nan 8.370 nan 0.000 0.473 490 G N -0.765 108.037 108.800 0.003 0.000 2.279 490 G HA2 -0.284 3.326 3.960 -0.584 0.000 0.223 490 G HA3 -0.284 3.326 3.960 -0.584 0.000 0.223 490 G C 0.562 175.467 174.900 0.009 0.000 1.015 490 G CA 0.797 45.901 45.100 0.007 0.000 0.621 490 G HN 0.768 nan 8.290 nan 0.000 0.506 491 S N -0.096 115.607 115.700 0.005 0.000 2.627 491 S HA 0.618 4.738 4.470 -0.584 0.000 0.254 491 S C 0.124 174.728 174.600 0.007 0.000 1.309 491 S CA 0.945 59.147 58.200 0.002 0.000 0.975 491 S CB 1.404 64.601 63.200 -0.005 0.000 0.982 491 S HN 0.756 nan 8.310 nan 0.000 0.584 492 T N 1.165 115.717 114.554 -0.003 0.000 2.841 492 T HA 0.535 4.534 4.350 -0.584 0.000 0.283 492 T C -1.012 173.679 174.700 -0.015 0.000 1.000 492 T CA -0.532 61.569 62.100 0.003 0.000 0.977 492 T CB 1.185 70.048 68.868 -0.010 0.000 0.979 492 T HN 0.585 nan 8.240 nan 0.000 0.446 493 L N 3.549 124.799 121.223 0.045 0.000 2.282 493 L HA 0.740 4.730 4.340 -0.584 0.000 0.288 493 L C 0.660 177.573 176.870 0.072 0.000 1.033 493 L CA 1.104 55.980 54.840 0.059 0.000 0.807 493 L CB -0.050 42.089 42.059 0.132 0.000 1.209 493 L HN 0.973 nan 8.230 nan 0.000 0.423 494 G N 3.970 112.712 108.800 -0.097 0.000 2.481 494 G HA2 -0.224 3.386 3.960 -0.584 0.000 0.230 494 G HA3 -0.224 3.386 3.960 -0.584 0.000 0.230 494 G C -0.681 173.994 174.900 -0.375 0.000 1.210 494 G CA 0.024 45.045 45.100 -0.132 0.000 0.936 494 G HN 0.800 nan 8.290 nan 0.000 0.583 495 D N 1.873 122.254 120.400 -0.032 0.000 2.380 495 D HA 0.500 4.790 4.640 -0.584 0.000 0.230 495 D C -1.077 175.253 176.300 0.050 0.000 1.154 495 D CA -1.676 52.376 54.000 0.086 0.000 0.859 495 D CB 1.395 42.513 40.800 0.529 0.000 1.045 495 D HN -0.025 nan 8.370 nan 0.000 0.495 496 P HA -0.135 nan 4.420 nan 0.000 0.217 496 P C 0.983 178.332 177.300 0.082 0.000 1.148 496 P CA 1.000 64.116 63.100 0.026 0.000 0.828 496 P CB 0.291 32.000 31.700 0.014 0.000 0.783 497 A N -0.471 122.431 122.820 0.137 0.000 2.019 497 A HA -0.147 3.823 4.320 -0.584 0.000 0.219 497 A C 1.746 179.421 177.584 0.151 0.000 1.164 497 A CA 1.466 53.595 52.037 0.153 0.000 0.644 497 A CB -0.887 18.231 19.000 0.196 0.000 0.805 497 A HN 0.181 nan 8.150 nan 0.000 0.449 498 N N -0.366 118.422 118.700 0.147 0.000 2.214 498 N HA 0.109 4.499 4.740 -0.584 0.000 0.214 498 N C 1.222 176.787 175.510 0.091 0.000 1.132 498 N CA 0.325 53.464 53.050 0.149 0.000 0.856 498 N CB 0.533 39.117 38.487 0.161 0.000 1.020 498 N HN 0.200 nan 8.380 nan 0.000 0.509 499 V N 1.548 121.492 119.914 0.050 0.000 2.278 499 V HA -0.323 3.447 4.120 -0.584 0.000 0.251 499 V C 2.686 178.775 176.094 -0.008 0.000 1.062 499 V CA 2.027 64.329 62.300 0.004 0.000 1.038 499 V CB -0.455 31.381 31.823 0.022 0.000 0.646 499 V HN 0.402 nan 8.190 nan 0.000 0.447 500 Q N -1.097 118.705 119.800 0.003 0.000 2.046 500 Q HA -0.238 3.752 4.340 -0.584 0.000 0.200 500 Q C 2.181 178.063 176.000 -0.197 0.000 0.975 500 Q CA 2.162 57.914 55.803 -0.085 0.000 0.836 500 Q CB -0.243 28.454 28.738 -0.068 0.000 0.896 500 Q HN 0.601 nan 8.270 nan 0.000 0.428 501 F N 1.150 120.931 119.950 -0.282 0.000 2.134 501 F HA -0.168 4.004 4.527 -0.591 0.000 0.299 501 F C 2.130 177.828 175.800 -0.171 0.000 1.097 501 F CA 1.960 59.772 58.000 -0.313 0.000 1.264 501 F CB -0.603 38.329 39.000 -0.113 0.000 1.001 501 F HN 0.040 nan 8.300 nan 0.000 0.479 502 T N 0.180 114.679 114.554 -0.091 0.000 2.737 502 T HA -0.228 3.772 4.350 -0.584 0.000 0.269 502 T C 1.723 176.382 174.700 -0.070 0.000 1.040 502 T CA 1.903 63.933 62.100 -0.117 0.000 1.142 502 T CB -0.349 68.434 68.868 -0.143 0.000 0.861 502 T HN 0.443 nan 8.240 nan 0.000 0.456 503 E N 0.472 120.615 120.200 -0.095 0.000 2.107 503 E HA 0.034 4.034 4.350 -0.584 0.000 0.191 503 E C 2.139 178.671 176.600 -0.114 0.000 0.982 503 E CA 0.688 57.056 56.400 -0.053 0.000 0.809 503 E CB -0.184 29.483 29.700 -0.055 0.000 0.756 503 E HN 0.493 nan 8.360 nan 0.000 0.459 504 I N 0.860 121.280 120.570 -0.249 0.000 2.614 504 I HA -0.245 3.575 4.170 -0.584 0.000 0.258 504 I C 2.105 178.094 176.117 -0.214 0.000 1.189 504 I CA 0.368 61.533 61.300 -0.226 0.000 1.462 504 I CB -0.248 37.571 38.000 -0.302 0.000 1.092 504 I HN 0.235 nan 8.210 nan 0.000 0.442 505 C N 0.723 119.835 119.300 -0.312 0.000 2.486 505 C HA -0.037 4.073 4.460 -0.584 0.000 0.279 505 C C 2.691 177.708 174.990 0.045 0.000 1.302 505 C CA 0.258 59.147 59.018 -0.215 0.000 1.720 505 C CB -0.611 26.925 27.740 -0.340 0.000 2.030 505 C HN 0.419 nan 8.230 nan 0.000 0.490 506 I N 0.769 121.409 120.570 0.117 0.000 2.142 506 I HA -0.269 3.551 4.170 -0.584 0.000 0.240 506 I C 2.678 178.812 176.117 0.028 0.000 1.078 506 I CA 1.619 62.991 61.300 0.120 0.000 1.343 506 I CB -0.828 37.240 38.000 0.113 0.000 1.046 506 I HN 0.407 nan 8.210 nan 0.000 0.405 507 Q N 0.600 120.394 119.800 -0.011 0.000 2.515 507 Q HA -0.213 3.777 4.340 -0.584 0.000 0.215 507 Q C 1.612 177.585 176.000 -0.044 0.000 0.983 507 Q CA 1.082 56.860 55.803 -0.041 0.000 0.905 507 Q CB 0.214 28.918 28.738 -0.058 0.000 0.961 507 Q HN 0.494 nan 8.270 nan 0.000 0.503 508 Q N -2.134 117.654 119.800 -0.020 0.000 2.217 508 Q HA 0.177 4.166 4.340 -0.584 0.000 0.217 508 Q C 0.809 176.802 176.000 -0.012 0.000 0.844 508 Q CA 0.773 56.564 55.803 -0.020 0.000 0.957 508 Q CB 1.850 30.570 28.738 -0.030 0.000 1.127 508 Q HN 0.499 nan 8.270 nan 0.000 0.503 509 G N 0.054 108.864 108.800 0.017 0.000 2.284 509 G HA2 -0.209 3.400 3.960 -0.584 0.000 0.201 509 G HA3 -0.209 3.400 3.960 -0.584 0.000 0.201 509 G C -0.250 174.699 174.900 0.082 0.000 0.998 509 G CA -0.262 44.850 45.100 0.021 0.000 0.651 509 G HN 0.230 nan 8.290 nan 0.000 0.489 510 W N 3.063 124.315 121.300 -0.081 0.000 2.274 510 W HA 0.493 4.799 4.660 -0.590 0.000 0.345 510 W C 0.471 176.973 176.519 -0.028 0.000 1.265 510 W CA 0.370 57.681 57.345 -0.058 0.000 1.293 510 W CB 0.492 29.918 29.460 -0.057 0.000 1.175 510 W HN 0.058 nan 8.180 nan 0.000 0.577 511 K N 5.844 125.888 120.400 -0.593 0.000 2.385 511 K HA 0.466 4.436 4.320 -0.584 0.000 0.229 511 K C -0.035 175.944 176.600 -1.034 0.000 1.089 511 K CA -0.524 55.409 56.287 -0.590 0.000 1.060 511 K CB 0.169 32.474 32.500 -0.326 0.000 1.698 511 K HN 0.470 nan 8.250 nan 0.000 0.469 512 A N 2.742 124.846 122.820 -1.194 0.000 2.545 512 A HA 0.105 4.075 4.320 -0.584 0.000 0.253 512 A C -1.646 175.593 177.584 -0.574 0.000 1.074 512 A CA -0.724 50.598 52.037 -1.192 0.000 0.760 512 A CB -0.089 18.654 19.000 -0.428 0.000 1.005 512 A HN 0.408 nan 8.150 nan 0.000 0.506 513 P HA 0.055 nan 4.420 nan 0.000 0.253 513 P C 0.054 177.234 177.300 -0.200 0.000 1.281 513 P CA -0.279 62.703 63.100 -0.196 0.000 0.792 513 P CB 0.057 31.726 31.700 -0.051 0.000 1.193 514 R N -0.199 120.064 120.500 -0.395 0.000 3.034 514 R HA -0.149 3.841 4.340 -0.584 0.000 0.237 514 R C 0.674 176.831 176.300 -0.239 0.000 0.861 514 R CA 0.687 56.358 56.100 -0.715 0.000 0.588 514 R CB -1.879 28.022 30.300 -0.666 0.000 1.035 514 R HN 0.329 nan 8.270 nan 0.000 0.488 515 G N -0.810 108.024 108.800 0.058 0.000 2.705 515 G HA2 0.369 3.979 3.960 -0.584 0.000 0.299 515 G HA3 0.369 3.979 3.960 -0.584 0.000 0.299 515 G C 0.349 175.343 174.900 0.157 0.000 1.315 515 G CA -0.597 44.563 45.100 0.100 0.000 1.045 515 G HN 0.292 nan 8.290 nan 0.000 0.517 516 R N -1.374 119.136 120.500 0.017 0.000 2.276 516 R HA 0.236 4.226 4.340 -0.584 0.000 0.196 516 R C -0.307 175.732 176.300 -0.435 0.000 0.961 516 R CA 0.348 56.319 56.100 -0.215 0.000 1.024 516 R CB -0.006 30.054 30.300 -0.401 0.000 0.940 516 R HN 0.394 nan 8.270 nan 0.000 0.480 517 F N 0.980 120.973 119.950 0.071 0.000 2.577 517 F HA 0.246 4.422 4.527 -0.586 0.000 0.359 517 F C -1.173 174.670 175.800 0.071 0.000 1.535 517 F CA -1.178 56.672 58.000 -0.250 0.000 1.093 517 F CB 0.994 39.658 39.000 -0.559 0.000 1.613 517 F HN -0.194 nan 8.300 nan 0.000 0.558 518 D N 1.755 122.427 120.400 0.453 0.000 2.313 518 D HA 0.203 4.493 4.640 -0.584 0.000 0.239 518 D C 0.168 176.780 176.300 0.520 0.000 1.142 518 D CA -0.041 54.253 54.000 0.490 0.000 0.847 518 D CB 2.190 43.324 40.800 0.556 0.000 1.082 518 D HN -0.049 nan 8.370 nan 0.000 0.480 519 V N 3.901 124.066 119.914 0.418 0.000 2.458 519 V HA -0.058 3.711 4.120 -0.584 0.000 0.287 519 V C 1.209 177.373 176.094 0.116 0.000 1.009 519 V CA -0.079 62.336 62.300 0.193 0.000 1.091 519 V CB -0.198 31.690 31.823 0.107 0.000 0.960 519 V HN 0.392 nan 8.190 nan 0.000 0.476 520 L N 8.288 129.484 121.223 -0.045 0.000 2.473 520 L HA 0.259 4.249 4.340 -0.584 0.000 0.265 520 L C -1.752 174.950 176.870 -0.280 0.000 1.243 520 L CA -0.958 53.718 54.840 -0.273 0.000 0.822 520 L CB 0.573 42.550 42.059 -0.136 0.000 1.101 520 L HN 0.493 nan 8.230 nan 0.000 0.507 521 P HA 0.305 nan 4.420 nan 0.000 0.292 521 P C -1.245 176.011 177.300 -0.073 0.000 1.300 521 P CA -0.704 62.224 63.100 -0.287 0.000 0.900 521 P CB 1.475 32.838 31.700 -0.562 0.000 1.139 522 L N 2.175 123.439 121.223 0.068 0.000 2.426 522 L HA 0.290 4.280 4.340 -0.584 0.000 0.271 522 L C 0.797 177.770 176.870 0.173 0.000 1.169 522 L CA -0.276 54.661 54.840 0.161 0.000 0.836 522 L CB 0.191 42.383 42.059 0.221 0.000 1.112 522 L HN 0.264 nan 8.230 nan 0.000 0.465 523 L N 5.415 126.764 121.223 0.211 0.000 2.366 523 L HA 0.453 4.443 4.340 -0.584 0.000 0.266 523 L C -0.871 176.017 176.870 0.030 0.000 1.010 523 L CA -0.379 54.509 54.840 0.081 0.000 0.879 523 L CB 0.787 42.955 42.059 0.182 0.000 1.228 523 L HN 0.534 nan 8.230 nan 0.000 0.439 524 L N 3.814 125.055 121.223 0.030 0.000 2.309 524 L HA 0.472 4.462 4.340 -0.584 0.000 0.282 524 L C -0.151 176.623 176.870 -0.159 0.000 1.036 524 L CA -0.349 54.483 54.840 -0.014 0.000 0.806 524 L CB 1.783 43.865 42.059 0.039 0.000 1.220 524 L HN 0.548 nan 8.230 nan 0.000 0.429 525 Q N 2.764 122.462 119.800 -0.169 0.000 2.333 525 Q HA 0.691 4.681 4.340 -0.584 0.000 0.268 525 Q C -1.377 174.477 176.000 -0.244 0.000 1.007 525 Q CA -0.606 55.052 55.803 -0.242 0.000 0.810 525 Q CB 2.032 30.668 28.738 -0.170 0.000 1.264 525 Q HN 0.779 nan 8.270 nan 0.000 0.452 526 A N 4.107 126.725 122.820 -0.337 0.000 2.331 526 A HA 0.358 4.328 4.320 -0.584 0.000 0.320 526 A C 0.222 177.304 177.584 -0.837 0.000 1.138 526 A CA -0.326 51.326 52.037 -0.642 0.000 0.790 526 A CB 0.731 19.579 19.000 -0.253 0.000 1.206 526 A HN 1.152 nan 8.150 nan 0.000 0.470 527 N N 0.895 118.585 118.700 -1.684 0.000 2.681 527 N HA -0.296 4.094 4.740 -0.584 0.000 0.250 527 N C 1.043 176.326 175.510 -0.379 0.000 1.133 527 N CA 1.540 54.099 53.050 -0.819 0.000 0.732 527 N CB -0.530 37.765 38.487 -0.321 0.000 1.107 527 N HN 2.163 nan 8.380 nan 0.000 0.559 528 G N -1.570 106.999 108.800 -0.385 0.000 2.213 528 G HA2 -0.267 3.343 3.960 -0.584 0.000 0.226 528 G HA3 -0.267 3.343 3.960 -0.584 0.000 0.226 528 G C 0.076 174.864 174.900 -0.188 0.000 0.992 528 G CA 0.249 45.197 45.100 -0.252 0.000 0.632 528 G HN 0.495 nan 8.290 nan 0.000 0.511 529 N N 1.603 120.181 118.700 -0.203 0.000 2.326 529 N HA 0.310 4.700 4.740 -0.584 0.000 0.239 529 N C -0.322 175.091 175.510 -0.163 0.000 1.301 529 N CA 0.066 53.045 53.050 -0.119 0.000 0.909 529 N CB 0.227 38.652 38.487 -0.104 0.000 1.156 529 N HN 0.237 nan 8.380 nan 0.000 0.462 530 D N 1.179 121.543 120.400 -0.060 0.000 2.443 530 D HA 0.129 4.419 4.640 -0.584 0.000 0.239 530 D C -1.777 174.320 176.300 -0.339 0.000 1.136 530 D CA -0.548 53.366 54.000 -0.143 0.000 0.879 530 D CB 0.014 40.902 40.800 0.148 0.000 1.195 530 D HN 0.288 nan 8.370 nan 0.000 0.443 531 P HA 0.082 nan 4.420 nan 0.000 0.270 531 P C -0.631 176.443 177.300 -0.377 0.000 1.223 531 P CA -0.131 62.586 63.100 -0.639 0.000 0.785 531 P CB 1.034 31.953 31.700 -1.303 0.000 0.923 532 E N 0.314 120.341 120.200 -0.289 0.000 2.343 532 E HA 0.495 4.495 4.350 -0.584 0.000 0.270 532 E C -0.580 175.762 176.600 -0.430 0.000 0.895 532 E CA -0.968 55.220 56.400 -0.353 0.000 0.767 532 E CB 1.739 31.192 29.700 -0.411 0.000 1.248 532 E HN 0.342 nan 8.360 nan 0.000 0.440 533 L N 1.675 122.548 121.223 -0.582 0.000 2.360 533 L HA 0.590 4.580 4.340 -0.584 0.000 0.271 533 L C -0.899 175.445 176.870 -0.877 0.000 1.057 533 L CA -0.541 54.021 54.840 -0.464 0.000 0.803 533 L CB 0.459 42.352 42.059 -0.277 0.000 1.207 533 L HN 0.483 nan 8.230 nan 0.000 0.445 534 F N -0.046 119.744 119.950 -0.266 0.000 2.622 534 F HA 0.265 3.792 4.527 -1.666 0.000 0.318 534 F C -0.302 175.355 175.800 -0.237 0.000 1.135 534 F CA -0.718 57.005 58.000 -0.462 0.000 1.015 534 F CB 1.767 40.205 39.000 -0.937 0.000 1.275 534 F HN 0.279 nan 8.300 nan 0.000 0.457 535 Q N 2.855 122.657 119.800 0.003 0.000 2.256 535 Q HA 0.591 4.580 4.340 -0.584 0.000 0.254 535 Q C -0.707 175.453 176.000 0.268 0.000 0.916 535 Q CA -0.229 55.652 55.803 0.130 0.000 0.932 535 Q CB 1.080 29.905 28.738 0.145 0.000 1.207 535 Q HN 0.601 nan 8.270 nan 0.000 0.426 536 I N 6.642 127.378 120.570 0.277 0.000 2.533 536 I HA 0.131 3.951 4.170 -0.584 0.000 0.284 536 I C -1.856 174.385 176.117 0.207 0.000 1.109 536 I CA -1.882 59.588 61.300 0.284 0.000 1.412 536 I CB 0.713 38.791 38.000 0.132 0.000 1.396 536 I HN 0.552 nan 8.210 nan 0.000 0.543 537 P HA -0.011 nan 4.420 nan 0.000 0.255 537 P C -1.979 175.382 177.300 0.101 0.000 1.173 537 P CA -0.641 62.546 63.100 0.145 0.000 0.780 537 P CB 0.087 31.856 31.700 0.115 0.000 0.758 538 P HA -0.263 nan 4.420 nan 0.000 0.218 538 P C 1.422 178.761 177.300 0.066 0.000 1.152 538 P CA 1.454 64.606 63.100 0.087 0.000 0.857 538 P CB -0.214 31.540 31.700 0.090 0.000 0.787 539 E N -0.252 119.984 120.200 0.059 0.000 2.333 539 E HA -0.142 3.858 4.350 -0.584 0.000 0.198 539 E C 1.586 178.207 176.600 0.035 0.000 1.007 539 E CA 1.047 57.473 56.400 0.043 0.000 0.845 539 E CB -1.010 28.714 29.700 0.040 0.000 0.766 539 E HN 0.345 nan 8.360 nan 0.000 0.507 540 L N 0.864 122.110 121.223 0.038 0.000 2.554 540 L HA 0.145 4.135 4.340 -0.584 0.000 0.225 540 L C 0.536 177.424 176.870 0.029 0.000 1.104 540 L CA -0.107 54.748 54.840 0.026 0.000 0.866 540 L CB 0.714 42.781 42.059 0.013 0.000 1.047 540 L HN -0.125 nan 8.230 nan 0.000 0.468 541 V N 2.480 122.416 119.914 0.037 0.000 2.304 541 V HA 0.120 3.890 4.120 -0.584 0.000 0.262 541 V C 0.150 176.273 176.094 0.049 0.000 1.061 541 V CA -0.537 61.785 62.300 0.037 0.000 0.872 541 V CB 0.996 32.838 31.823 0.031 0.000 1.077 541 V HN 0.065 nan 8.190 nan 0.000 0.480 542 L N 5.570 126.824 121.223 0.052 0.000 2.410 542 L HA 0.403 4.393 4.340 -0.584 0.000 0.273 542 L C 0.131 177.028 176.870 0.046 0.000 1.152 542 L CA 0.761 55.621 54.840 0.034 0.000 0.855 542 L CB 0.252 42.324 42.059 0.022 0.000 1.129 542 L HN 0.665 nan 8.230 nan 0.000 0.463 543 E N 3.149 123.352 120.200 0.005 0.000 2.343 543 E HA 0.613 4.613 4.350 -0.584 0.000 0.270 543 E C -1.553 174.984 176.600 -0.105 0.000 0.895 543 E CA -0.984 55.420 56.400 0.006 0.000 0.767 543 E CB 2.503 32.243 29.700 0.066 0.000 1.248 543 E HN 0.405 nan 8.360 nan 0.000 0.440 544 V N 3.182 123.009 119.914 -0.145 0.000 2.483 544 V HA 0.337 4.107 4.120 -0.584 0.000 0.297 544 V C -2.349 173.712 176.094 -0.055 0.000 1.027 544 V CA -1.847 60.317 62.300 -0.227 0.000 0.855 544 V CB 1.641 33.080 31.823 -0.640 0.000 0.995 544 V HN 0.538 nan 8.190 nan 0.000 0.424 545 P HA 0.268 nan 4.420 nan 0.000 0.276 545 P C -0.768 176.582 177.300 0.083 0.000 1.243 545 P CA -0.181 62.932 63.100 0.022 0.000 0.768 545 P CB 0.998 32.708 31.700 0.015 0.000 0.856 546 I N 5.292 125.956 120.570 0.156 0.000 2.322 546 I HA 0.245 4.065 4.170 -0.584 0.000 0.292 546 I C 1.247 177.570 176.117 0.344 0.000 1.060 546 I CA -0.123 61.336 61.300 0.266 0.000 1.309 546 I CB -0.446 37.785 38.000 0.385 0.000 1.415 546 I HN 0.410 nan 8.210 nan 0.000 0.492 547 R N 5.346 126.009 120.500 0.271 0.000 2.744 547 R HA 0.467 4.457 4.340 -0.584 0.000 0.279 547 R C -0.951 175.368 176.300 0.031 0.000 0.977 547 R CA -0.694 55.568 56.100 0.270 0.000 0.906 547 R CB 1.963 32.388 30.300 0.208 0.000 1.197 547 R HN 0.516 nan 8.270 nan 0.000 0.463 548 H N 3.362 122.212 119.070 -0.367 0.000 2.481 548 H HA 0.296 4.501 4.556 -0.584 0.000 0.339 548 H C -1.754 173.212 175.328 -0.604 0.000 1.131 548 H CA -1.964 53.648 56.048 -0.727 0.000 1.301 548 H CB 2.061 31.132 29.762 -1.152 0.000 1.476 548 H HN 0.408 nan 8.280 nan 0.000 0.529 549 P HA 0.144 nan 4.420 nan 0.000 0.255 549 P C -0.052 177.061 177.300 -0.312 0.000 1.427 549 P CA 0.448 62.984 63.100 -0.940 0.000 0.863 549 P CB 0.395 31.187 31.700 -1.514 0.000 1.444 550 K N -1.559 118.818 120.400 -0.037 0.000 2.532 550 K HA 0.177 4.146 4.320 -0.584 0.000 0.169 550 K C 0.121 176.827 176.600 0.178 0.000 1.870 550 K CA 0.026 56.298 56.287 -0.025 0.000 1.217 550 K CB 0.450 32.880 32.500 -0.116 0.000 1.863 550 K HN 0.050 nan 8.250 nan 0.000 0.566 551 F N 3.196 122.928 119.950 -0.364 0.000 2.309 551 F HA 0.222 4.399 4.527 -0.584 0.000 0.366 551 F C 0.600 176.098 175.800 -0.503 0.000 1.104 551 F CA -0.851 56.816 58.000 -0.554 0.000 1.179 551 F CB 0.763 39.138 39.000 -1.042 0.000 1.437 551 F HN -0.081 nan 8.300 nan 0.000 0.528 552 D N 2.654 123.050 120.400 -0.007 0.000 2.309 552 D HA -0.168 4.122 4.640 -0.584 0.000 0.212 552 D C 1.919 178.269 176.300 0.082 0.000 0.968 552 D CA 0.982 55.011 54.000 0.048 0.000 0.882 552 D CB 0.057 40.919 40.800 0.104 0.000 0.918 552 D HN 0.710 nan 8.370 nan 0.000 0.503 553 W N -0.167 121.252 121.300 0.198 0.000 2.678 553 W HA -0.010 4.300 4.660 -0.584 0.000 0.256 553 W C 1.579 178.203 176.519 0.174 0.000 1.280 553 W CA -0.427 57.001 57.345 0.138 0.000 1.345 553 W CB -1.240 28.264 29.460 0.074 0.000 1.118 553 W HN -0.190 nan 8.180 nan 0.000 0.629 554 F N 3.839 123.431 119.950 -0.597 0.000 2.065 554 F HA -0.311 3.865 4.527 -0.584 0.000 0.298 554 F C 2.820 178.593 175.800 -0.046 0.000 1.112 554 F CA 3.567 61.274 58.000 -0.488 0.000 1.212 554 F CB -0.436 38.258 39.000 -0.511 0.000 0.975 554 F HN -0.127 nan 8.300 nan 0.000 0.476 555 K N -0.362 120.132 120.400 0.156 0.000 2.173 555 K HA -0.247 3.723 4.320 -0.584 0.000 0.207 555 K C 1.460 178.112 176.600 0.086 0.000 1.046 555 K CA 2.033 58.399 56.287 0.133 0.000 0.929 555 K CB -0.823 31.754 32.500 0.129 0.000 0.720 555 K HN 0.277 nan 8.250 nan 0.000 0.453 556 D N 1.275 121.739 120.400 0.107 0.000 2.309 556 D HA -0.086 4.204 4.640 -0.584 0.000 0.212 556 D C 1.893 178.239 176.300 0.076 0.000 0.968 556 D CA 0.809 54.874 54.000 0.109 0.000 0.882 556 D CB -0.061 40.832 40.800 0.155 0.000 0.918 556 D HN 0.300 nan 8.370 nan 0.000 0.503 557 L N 0.150 121.383 121.223 0.017 0.000 2.353 557 L HA -0.041 3.949 4.340 -0.584 0.000 0.220 557 L C 1.471 178.359 176.870 0.030 0.000 1.133 557 L CA 0.709 55.531 54.840 -0.030 0.000 0.798 557 L CB -0.511 41.404 42.059 -0.239 0.000 0.922 557 L HN 0.073 nan 8.230 nan 0.000 0.445 558 G N 0.751 109.588 108.800 0.061 0.000 2.272 558 G HA2 -0.271 3.339 3.960 -0.584 0.000 0.280 558 G HA3 -0.271 3.339 3.960 -0.584 0.000 0.280 558 G C -0.139 174.898 174.900 0.229 0.000 1.067 558 G CA -0.056 45.124 45.100 0.134 0.000 0.902 558 G HN 0.236 nan 8.290 nan 0.000 0.500 559 L N -0.663 120.632 121.223 0.120 0.000 2.334 559 L HA 0.869 4.859 4.340 -0.584 0.000 0.273 559 L C 0.442 177.285 176.870 -0.045 0.000 1.013 559 L CA -0.931 53.957 54.840 0.080 0.000 0.816 559 L CB 2.082 44.118 42.059 -0.039 0.000 1.278 559 L HN 0.500 nan 8.230 nan 0.000 0.431 560 K N 0.824 121.031 120.400 -0.322 0.000 2.579 560 K HA 0.502 4.472 4.320 -0.584 0.000 0.284 560 K C -2.049 174.541 176.600 -0.018 0.000 0.990 560 K CA -1.055 55.142 56.287 -0.152 0.000 0.880 560 K CB 2.307 34.667 32.500 -0.234 0.000 1.488 560 K HN 0.553 nan 8.250 nan 0.000 0.425 561 W N 2.207 123.499 121.300 -0.013 0.000 3.062 561 W HA 0.381 4.694 4.660 -0.578 0.000 0.336 561 W C -1.135 175.501 176.519 0.195 0.000 1.224 561 W CA -0.921 56.503 57.345 0.131 0.000 1.159 561 W CB 1.769 31.176 29.460 -0.088 0.000 1.454 561 W HN 0.723 nan 8.180 nan 0.000 0.569 562 Y N 0.207 120.449 120.300 -0.098 0.000 2.301 562 Y HA 0.527 4.731 4.550 -0.578 0.000 0.328 562 Y C 1.028 177.120 175.900 0.321 0.000 1.242 562 Y CA 0.134 58.233 58.100 -0.001 0.000 1.323 562 Y CB 0.328 38.644 38.460 -0.241 0.000 1.266 562 Y HN 0.446 nan 8.280 nan 0.000 0.527 563 G N 1.576 110.574 108.800 0.331 0.000 2.712 563 G HA2 0.041 3.651 3.960 -0.584 0.000 0.212 563 G HA3 0.041 3.651 3.960 -0.584 0.000 0.212 563 G C -0.385 174.809 174.900 0.489 0.000 1.142 563 G CA -0.018 45.331 45.100 0.415 0.000 0.789 563 G HN 0.529 nan 8.290 nan 0.000 0.535 564 L N 2.405 123.895 121.223 0.445 0.000 2.301 564 L HA 0.478 4.468 4.340 -0.584 0.000 0.278 564 L C -2.361 174.665 176.870 0.259 0.000 1.022 564 L CA -2.559 52.461 54.840 0.301 0.000 0.854 564 L CB 1.872 44.050 42.059 0.198 0.000 1.226 564 L HN -0.195 nan 8.230 nan 0.000 0.429 565 P HA 0.340 nan 4.420 nan 0.000 0.287 565 P C -1.277 175.921 177.300 -0.170 0.000 1.294 565 P CA -0.344 62.604 63.100 -0.254 0.000 0.776 565 P CB 1.531 32.606 31.700 -1.042 0.000 0.889 566 A N 4.333 127.064 122.820 -0.149 0.000 2.855 566 A HA 0.321 4.291 4.320 -0.584 0.000 0.313 566 A C -0.206 177.130 177.584 -0.414 0.000 1.173 566 A CA -0.616 51.261 52.037 -0.267 0.000 0.753 566 A CB 0.403 19.278 19.000 -0.207 0.000 1.200 566 A HN 0.289 nan 8.150 nan 0.000 0.442 567 V N 2.583 122.110 119.914 -0.644 0.000 2.539 567 V HA 0.039 3.808 4.120 -0.584 0.000 0.300 567 V C 1.408 177.057 176.094 -0.741 0.000 1.019 567 V CA 1.738 63.597 62.300 -0.735 0.000 1.160 567 V CB 0.583 31.774 31.823 -1.054 0.000 0.901 567 V HN 1.073 nan 8.190 nan 0.000 0.481 568 S N 2.045 117.505 115.700 -0.399 0.000 2.666 568 S HA 0.038 4.158 4.470 -0.584 0.000 0.239 568 S C 0.925 175.444 174.600 -0.134 0.000 1.031 568 S CA 0.092 58.139 58.200 -0.255 0.000 1.015 568 S CB -0.270 62.820 63.200 -0.184 0.000 0.981 568 S HN 0.909 nan 8.310 nan 0.000 0.547 569 N N 0.502 119.121 118.700 -0.135 0.000 2.270 569 N HA 0.257 4.647 4.740 -0.584 0.000 0.198 569 N C 0.413 175.914 175.510 -0.015 0.000 1.117 569 N CA -0.376 52.628 53.050 -0.077 0.000 0.845 569 N CB 0.020 38.447 38.487 -0.102 0.000 0.980 569 N HN 0.304 nan 8.380 nan 0.000 0.486 570 M N 1.023 120.632 119.600 0.014 0.000 2.245 570 M HA 0.330 4.460 4.480 -0.584 0.000 0.292 570 M C -0.558 175.837 176.300 0.159 0.000 1.176 570 M CA -0.683 54.678 55.300 0.100 0.000 1.035 570 M CB 1.742 34.437 32.600 0.158 0.000 1.440 570 M HN 0.084 nan 8.290 nan 0.000 0.494 571 L N 2.079 123.399 121.223 0.162 0.000 2.349 571 L HA 0.499 4.489 4.340 -0.584 0.000 0.278 571 L C -1.543 175.401 176.870 0.124 0.000 0.996 571 L CA -0.930 53.993 54.840 0.139 0.000 0.825 571 L CB 1.418 43.517 42.059 0.068 0.000 1.243 571 L HN 0.529 nan 8.230 nan 0.000 0.412 572 L N 4.982 126.280 121.223 0.124 0.000 2.265 572 L HA 0.434 4.424 4.340 -0.584 0.000 0.288 572 L C -0.396 176.487 176.870 0.021 0.000 1.058 572 L CA 0.368 55.165 54.840 -0.071 0.000 0.809 572 L CB 1.262 43.256 42.059 -0.108 0.000 1.179 572 L HN 0.673 nan 8.230 nan 0.000 0.429 573 E N 5.846 125.984 120.200 -0.105 0.000 2.145 573 E HA 0.503 4.503 4.350 -0.584 0.000 0.270 573 E C -1.455 175.078 176.600 -0.113 0.000 0.906 573 E CA -0.510 55.846 56.400 -0.074 0.000 0.761 573 E CB 1.047 30.697 29.700 -0.084 0.000 1.116 573 E HN 0.690 nan 8.360 nan 0.000 0.408 574 I N 2.969 123.481 120.570 -0.096 0.000 2.499 574 I HA 0.303 4.122 4.170 -0.584 0.000 0.288 574 I C 0.607 176.524 176.117 -0.332 0.000 1.048 574 I CA -0.796 60.336 61.300 -0.281 0.000 1.062 574 I CB 2.097 39.924 38.000 -0.289 0.000 1.238 574 I HN 0.844 nan 8.210 nan 0.000 0.426 575 G N 4.325 112.889 108.800 -0.394 0.000 2.412 575 G HA2 -0.103 3.506 3.960 -0.584 0.000 0.297 575 G HA3 -0.103 3.506 3.960 -0.584 0.000 0.297 575 G C 1.093 176.032 174.900 0.065 0.000 0.965 575 G CA 0.921 45.976 45.100 -0.075 0.000 1.134 575 G HN 1.548 nan 8.290 nan 0.000 0.511 576 G N -1.551 107.248 108.800 -0.002 0.000 2.302 576 G HA2 -0.317 3.293 3.960 -0.584 0.000 0.263 576 G HA3 -0.317 3.293 3.960 -0.584 0.000 0.263 576 G C 0.686 175.543 174.900 -0.071 0.000 0.995 576 G CA 0.722 45.825 45.100 0.005 0.000 0.622 576 G HN 1.349 nan 8.290 nan 0.000 0.538 577 L N 0.991 122.116 121.223 -0.164 0.000 2.426 577 L HA 0.452 4.442 4.340 -0.584 0.000 0.271 577 L C 0.417 177.032 176.870 -0.425 0.000 1.169 577 L CA -0.056 54.560 54.840 -0.374 0.000 0.836 577 L CB 0.712 42.425 42.059 -0.576 0.000 1.112 577 L HN 0.240 nan 8.230 nan 0.000 0.465 578 E N 3.174 123.069 120.200 -0.508 0.000 2.165 578 E HA 0.350 4.350 4.350 -0.584 0.000 0.266 578 E C -1.440 174.852 176.600 -0.513 0.000 0.889 578 E CA -0.382 55.796 56.400 -0.370 0.000 0.756 578 E CB 1.454 31.046 29.700 -0.181 0.000 1.131 578 E HN 0.279 nan 8.360 nan 0.000 0.411 579 F N 1.867 121.778 119.950 -0.065 0.000 2.293 579 F HA 0.102 4.277 4.527 -0.586 0.000 0.370 579 F C 1.468 177.284 175.800 0.028 0.000 1.090 579 F CA -0.563 57.419 58.000 -0.031 0.000 1.133 579 F CB 1.164 40.123 39.000 -0.068 0.000 1.360 579 F HN 0.417 nan 8.300 nan 0.000 0.489 580 S N 1.168 116.968 115.700 0.166 0.000 2.515 580 S HA 0.255 4.375 4.470 -0.584 0.000 0.231 580 S C 0.769 175.484 174.600 0.190 0.000 0.987 580 S CA 0.251 58.539 58.200 0.148 0.000 0.936 580 S CB 0.047 63.312 63.200 0.108 0.000 0.766 580 S HN 0.494 nan 8.310 nan 0.000 0.528 581 A N 0.993 123.973 122.820 0.268 0.000 2.466 581 A HA 0.584 4.554 4.320 -0.584 0.000 0.291 581 A C -0.109 177.682 177.584 0.345 0.000 1.234 581 A CA -0.678 51.550 52.037 0.318 0.000 0.752 581 A CB 0.196 19.428 19.000 0.386 0.000 1.153 581 A HN 0.962 nan 8.150 nan 0.000 0.458 582 C N 0.869 120.321 119.300 0.253 0.000 3.327 582 C HA 0.476 4.586 4.460 -0.584 0.000 0.192 582 C C -2.573 172.530 174.990 0.188 0.000 1.603 582 C CA -1.849 57.289 59.018 0.200 0.000 1.222 582 C CB -0.315 27.580 27.740 0.259 0.000 1.981 582 C HN 0.582 nan 8.230 nan 0.000 0.563 583 P HA 0.263 nan 4.420 nan 0.000 0.265 583 P C -0.620 176.692 177.300 0.019 0.000 1.193 583 P CA 1.060 64.113 63.100 -0.078 0.000 0.765 583 P CB 0.468 32.094 31.700 -0.123 0.000 0.823 584 F N -0.068 119.815 119.950 -0.110 0.000 2.599 584 F HA 0.767 4.945 4.527 -0.581 0.000 0.311 584 F C -0.770 174.937 175.800 -0.155 0.000 1.076 584 F CA -1.226 56.714 58.000 -0.100 0.000 0.937 584 F CB 1.554 40.363 39.000 -0.318 0.000 1.282 584 F HN 0.413 nan 8.300 nan 0.000 0.460 585 S N 0.365 116.167 115.700 0.170 0.000 2.588 585 S HA 0.983 5.103 4.470 -0.584 0.000 0.275 585 S C -0.724 173.823 174.600 -0.087 0.000 1.130 585 S CA -0.195 58.023 58.200 0.030 0.000 0.855 585 S CB 1.548 64.833 63.200 0.141 0.000 1.116 585 S HN 1.549 nan 8.310 nan 0.000 0.472 586 G N -0.257 108.438 108.800 -0.174 0.000 3.321 586 G HA2 0.710 4.320 3.960 -0.584 0.000 0.169 586 G HA3 0.710 4.320 3.960 -0.584 0.000 0.169 586 G C -1.836 173.007 174.900 -0.095 0.000 1.153 586 G CA -0.345 44.554 45.100 -0.336 0.000 1.007 586 G HN 1.154 nan 8.290 nan 0.000 0.668 587 W N -1.133 120.160 121.300 -0.012 0.000 3.033 587 W HA 0.800 5.110 4.660 -0.585 0.000 0.336 587 W C -1.320 175.193 176.519 -0.010 0.000 1.173 587 W CA -2.233 55.122 57.345 0.017 0.000 1.185 587 W CB 0.340 29.850 29.460 0.083 0.000 1.425 587 W HN 0.495 nan 8.180 nan 0.000 0.536 588 Y N 2.757 123.207 120.300 0.251 0.000 2.550 588 Y HA 0.146 4.345 4.550 -0.584 0.000 0.343 588 Y C 0.985 176.928 175.900 0.071 0.000 1.245 588 Y CA -0.144 57.990 58.100 0.056 0.000 1.462 588 Y CB 0.908 39.289 38.460 -0.131 0.000 1.340 588 Y HN 0.472 nan 8.280 nan 0.000 0.604 589 M N 2.427 122.158 119.600 0.219 0.000 2.238 589 M HA 0.341 4.471 4.480 -0.584 0.000 0.350 589 M C 1.097 177.390 176.300 -0.011 0.000 1.138 589 M CA -0.067 55.301 55.300 0.113 0.000 1.040 589 M CB 1.331 33.980 32.600 0.080 0.000 1.639 589 M HN 0.861 nan 8.290 nan 0.000 0.451 590 G N 1.723 110.483 108.800 -0.068 0.000 2.624 590 G HA2 -0.357 3.253 3.960 -0.584 0.000 0.221 590 G HA3 -0.357 3.253 3.960 -0.584 0.000 0.221 590 G C 1.169 175.931 174.900 -0.230 0.000 1.169 590 G CA 2.002 46.991 45.100 -0.186 0.000 0.771 590 G HN 0.905 nan 8.290 nan 0.000 0.598 591 T N -0.796 113.670 114.554 -0.145 0.000 2.849 591 T HA -0.102 3.898 4.350 -0.584 0.000 0.270 591 T C 1.958 176.502 174.700 -0.260 0.000 1.066 591 T CA 1.820 63.786 62.100 -0.223 0.000 1.130 591 T CB -0.385 68.317 68.868 -0.278 0.000 0.864 591 T HN 0.565 nan 8.240 nan 0.000 0.481 592 E N 0.810 120.877 120.200 -0.221 0.000 2.085 592 E HA -0.063 3.936 4.350 -0.584 0.000 0.194 592 E C 2.079 178.427 176.600 -0.420 0.000 0.994 592 E CA 1.512 57.789 56.400 -0.206 0.000 0.801 592 E CB -0.306 29.407 29.700 0.021 0.000 0.743 592 E HN 0.621 nan 8.360 nan 0.000 0.453 593 I N 0.010 120.160 120.570 -0.701 0.000 2.364 593 I HA -0.042 3.777 4.170 -0.584 0.000 0.241 593 I C 2.589 178.112 176.117 -0.989 0.000 1.082 593 I CA 0.845 61.437 61.300 -1.181 0.000 1.401 593 I CB -0.486 36.598 38.000 -1.527 0.000 1.126 593 I HN 0.098 nan 8.210 nan 0.000 0.429 594 G N 0.576 108.994 108.800 -0.636 0.000 2.422 594 G HA2 -0.137 3.473 3.960 -0.584 0.000 0.218 594 G HA3 -0.137 3.473 3.960 -0.584 0.000 0.218 594 G C 1.585 176.397 174.900 -0.146 0.000 1.146 594 G CA 1.096 46.021 45.100 -0.292 0.000 0.769 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N -0.023 119.766 119.914 -0.207 0.000 2.521 595 V HA 0.093 3.862 4.120 -0.584 0.000 0.239 595 V C 2.776 178.796 176.094 -0.123 0.000 1.053 595 V CA 0.882 63.098 62.300 -0.141 0.000 1.073 595 V CB -0.209 31.505 31.823 -0.182 0.000 0.746 595 V HN 0.107 nan 8.190 nan 0.000 0.476 596 R N 0.745 121.137 120.500 -0.179 0.000 2.055 596 R HA -0.015 3.974 4.340 -0.584 0.000 0.226 596 R C 1.927 178.169 176.300 -0.097 0.000 1.135 596 R CA 1.445 57.464 56.100 -0.134 0.000 0.959 596 R CB -1.006 29.203 30.300 -0.153 0.000 0.854 596 R HN 0.489 nan 8.270 nan 0.000 0.431 597 D N -0.053 120.203 120.400 -0.240 0.000 2.144 597 D HA -0.115 4.174 4.640 -0.584 0.000 0.200 597 D C 2.016 178.332 176.300 0.027 0.000 0.978 597 D CA 1.144 55.014 54.000 -0.217 0.000 0.833 597 D CB -0.167 40.157 40.800 -0.794 0.000 0.961 597 D HN 0.359 nan 8.370 nan 0.000 0.470 598 Y N -0.052 120.140 120.300 -0.181 0.000 2.262 598 Y HA -0.048 4.152 4.550 -0.584 0.000 0.295 598 Y C 2.463 178.406 175.900 0.072 0.000 1.121 598 Y CA 0.292 58.377 58.100 -0.026 0.000 1.144 598 Y CB 0.223 38.639 38.460 -0.073 0.000 1.043 598 Y HN 0.009 nan 8.280 nan 0.000 0.528 599 C N -0.689 118.724 119.300 0.189 0.000 2.590 599 C HA 0.085 4.195 4.460 -0.584 0.000 0.272 599 C C 0.386 175.426 174.990 0.083 0.000 1.338 599 C CA -0.710 58.382 59.018 0.123 0.000 1.746 599 C CB -0.906 26.880 27.740 0.077 0.000 2.020 599 C HN 0.285 nan 8.230 nan 0.000 0.531 600 D N 1.518 121.958 120.400 0.067 0.000 2.548 600 D HA -0.035 4.254 4.640 -0.584 0.000 0.231 600 D C 0.842 177.185 176.300 0.073 0.000 1.142 600 D CA 0.618 54.647 54.000 0.049 0.000 0.866 600 D CB 0.260 41.089 40.800 0.048 0.000 1.190 600 D HN 0.393 nan 8.370 nan 0.000 0.469 601 N N -0.020 118.711 118.700 0.051 0.000 2.223 601 N HA -0.155 4.235 4.740 -0.584 0.000 0.185 601 N C 1.142 176.689 175.510 0.061 0.000 1.016 601 N CA 0.921 54.005 53.050 0.056 0.000 0.863 601 N CB 0.099 38.611 38.487 0.042 0.000 0.983 601 N HN 0.301 nan 8.380 nan 0.000 0.429 602 S N -0.313 115.423 115.700 0.061 0.000 2.634 602 S HA 0.275 4.395 4.470 -0.584 0.000 0.221 602 S C 0.834 175.487 174.600 0.088 0.000 0.952 602 S CA -0.328 57.910 58.200 0.063 0.000 0.930 602 S CB 0.330 63.565 63.200 0.058 0.000 0.780 602 S HN 0.079 nan 8.310 nan 0.000 0.498 603 R N 0.277 120.850 120.500 0.122 0.000 2.769 603 R HA 0.396 4.385 4.340 -0.584 0.000 0.117 603 R C 0.593 177.004 176.300 0.185 0.000 1.152 603 R CA -0.536 55.688 56.100 0.206 0.000 0.887 603 R CB -1.109 29.361 30.300 0.283 0.000 1.099 603 R HN 0.283 nan 8.270 nan 0.000 0.398 604 Y N 1.862 122.282 120.300 0.200 0.000 2.616 604 Y HA 0.027 4.226 4.550 -0.585 0.000 0.296 604 Y C 0.516 176.485 175.900 0.115 0.000 1.154 604 Y CA 0.687 58.897 58.100 0.183 0.000 1.325 604 Y CB -0.656 37.972 38.460 0.279 0.000 1.007 604 Y HN 0.538 nan 8.280 nan 0.000 0.542 605 N N 1.189 120.017 118.700 0.214 0.000 2.691 605 N HA -0.230 4.159 4.740 -0.584 0.000 0.277 605 N C 0.475 176.067 175.510 0.137 0.000 1.029 605 N CA 0.343 53.479 53.050 0.143 0.000 0.798 605 N CB -0.877 37.666 38.487 0.093 0.000 0.922 605 N HN 0.625 nan 8.380 nan 0.000 0.562 606 I N -1.529 119.133 120.570 0.153 0.000 3.941 606 I HA 0.120 3.940 4.170 -0.584 0.000 0.335 606 I C 1.363 177.567 176.117 0.145 0.000 1.402 606 I CA -0.552 60.820 61.300 0.120 0.000 1.112 606 I CB 0.064 38.102 38.000 0.063 0.000 1.043 606 I HN 0.250 nan 8.210 nan 0.000 0.395 607 L N 1.098 122.425 121.223 0.174 0.000 1.970 607 L HA -0.169 3.821 4.340 -0.584 0.000 0.212 607 L C 2.622 179.690 176.870 0.330 0.000 1.071 607 L CA 1.955 56.937 54.840 0.236 0.000 0.751 607 L CB -0.492 41.680 42.059 0.188 0.000 0.889 607 L HN 0.352 nan 8.230 nan 0.000 0.432 608 E N -0.079 120.318 120.200 0.327 0.000 2.033 608 E HA -0.290 3.709 4.350 -0.584 0.000 0.199 608 E C 2.004 178.652 176.600 0.081 0.000 1.011 608 E CA 1.859 58.388 56.400 0.214 0.000 0.815 608 E CB -0.193 29.577 29.700 0.116 0.000 0.755 608 E HN 0.533 nan 8.360 nan 0.000 0.451 609 E N 0.320 120.562 120.200 0.069 0.000 2.086 609 E HA -0.224 3.776 4.350 -0.584 0.000 0.200 609 E C 2.206 178.823 176.600 0.028 0.000 1.012 609 E CA 1.696 58.109 56.400 0.022 0.000 0.812 609 E CB -0.183 29.536 29.700 0.032 0.000 0.743 609 E HN 0.111 nan 8.360 nan 0.000 0.453 610 V N 1.144 121.134 119.914 0.126 0.000 2.626 610 V HA -0.207 3.563 4.120 -0.584 0.000 0.252 610 V C 2.244 178.446 176.094 0.181 0.000 1.067 610 V CA 1.486 63.928 62.300 0.236 0.000 1.081 610 V CB -0.684 31.358 31.823 0.365 0.000 0.686 610 V HN 0.326 nan 8.190 nan 0.000 0.468 611 A N 0.394 123.315 122.820 0.168 0.000 1.858 611 A HA -0.229 3.741 4.320 -0.584 0.000 0.216 611 A C 2.280 179.817 177.584 -0.078 0.000 1.190 611 A CA 2.012 54.129 52.037 0.134 0.000 0.617 611 A CB -0.448 18.637 19.000 0.142 0.000 0.827 611 A HN 0.516 nan 8.150 nan 0.000 0.443 612 K N -0.216 120.090 120.400 -0.156 0.000 2.000 612 K HA -0.193 3.777 4.320 -0.584 0.000 0.218 612 K C 2.022 178.425 176.600 -0.329 0.000 1.053 612 K CA 1.674 57.824 56.287 -0.229 0.000 0.946 612 K CB -0.258 32.123 32.500 -0.199 0.000 0.723 612 K HN 0.169 nan 8.250 nan 0.000 0.446 613 K N 0.529 120.653 120.400 -0.460 0.000 2.189 613 K HA -0.176 3.794 4.320 -0.584 0.000 0.207 613 K C 1.910 177.903 176.600 -1.013 0.000 1.046 613 K CA 1.636 57.353 56.287 -0.950 0.000 0.928 613 K CB -0.237 31.313 32.500 -1.582 0.000 0.720 613 K HN 0.358 nan 8.250 nan 0.000 0.458 614 M N -0.242 119.045 119.600 -0.522 0.000 2.541 614 M HA -0.029 4.101 4.480 -0.584 0.000 0.252 614 M C -0.336 175.825 176.300 -0.233 0.000 1.125 614 M CA 0.105 55.234 55.300 -0.285 0.000 1.091 614 M CB -0.123 32.498 32.600 0.035 0.000 1.420 614 M HN -0.001 nan 8.290 nan 0.000 0.486 615 D N 2.005 122.257 120.400 -0.246 0.000 2.956 615 D HA -0.142 4.148 4.640 -0.584 0.000 0.240 615 D C -1.365 174.861 176.300 -0.123 0.000 1.141 615 D CA 0.481 54.366 54.000 -0.191 0.000 0.820 615 D CB -0.676 40.010 40.800 -0.190 0.000 0.988 615 D HN 0.267 nan 8.370 nan 0.000 0.417 616 L N 1.060 122.215 121.223 -0.114 0.000 2.342 616 L HA 0.408 4.397 4.340 -0.584 0.000 0.271 616 L C 0.575 177.362 176.870 -0.138 0.000 1.008 616 L CA -1.173 53.634 54.840 -0.055 0.000 0.818 616 L CB 1.504 43.601 42.059 0.063 0.000 1.296 616 L HN 0.040 nan 8.230 nan 0.000 0.427 617 D N 3.035 123.387 120.400 -0.079 0.000 2.429 617 D HA 0.049 4.339 4.640 -0.584 0.000 0.253 617 D C 0.654 176.824 176.300 -0.215 0.000 1.294 617 D CA 0.318 54.251 54.000 -0.112 0.000 1.063 617 D CB 0.542 41.326 40.800 -0.028 0.000 1.096 617 D HN 0.390 nan 8.370 nan 0.000 0.516 618 M N 2.169 121.470 119.600 -0.499 0.000 2.633 618 M HA 0.082 4.211 4.480 -0.584 0.000 0.226 618 M C 1.694 177.773 176.300 -0.368 0.000 1.137 618 M CA 0.104 54.819 55.300 -0.976 0.000 1.020 618 M CB 0.262 32.064 32.600 -1.330 0.000 1.675 618 M HN 0.172 nan 8.290 nan 0.000 0.500 619 R N 1.614 122.018 120.500 -0.161 0.000 2.115 619 R HA -0.032 3.958 4.340 -0.584 0.000 0.226 619 R C 0.085 176.413 176.300 0.046 0.000 1.100 619 R CA 0.898 56.968 56.100 -0.050 0.000 0.980 619 R CB -0.015 30.260 30.300 -0.041 0.000 0.875 619 R HN 0.371 nan 8.270 nan 0.000 0.445 620 K N -0.284 120.181 120.400 0.108 0.000 2.471 620 K HA 0.236 4.206 4.320 -0.584 0.000 0.252 620 K C 0.493 177.245 176.600 0.254 0.000 0.938 620 K CA -0.442 55.936 56.287 0.151 0.000 0.796 620 K CB 1.916 34.473 32.500 0.094 0.000 1.161 620 K HN -0.150 nan 8.250 nan 0.000 0.425 621 T N -0.875 113.810 114.554 0.218 0.000 2.699 621 T HA -0.283 3.717 4.350 -0.584 0.000 0.268 621 T C 1.819 176.564 174.700 0.076 0.000 1.036 621 T CA 1.987 64.173 62.100 0.143 0.000 1.147 621 T CB -0.751 68.150 68.868 0.055 0.000 0.862 621 T HN 0.649 nan 8.240 nan 0.000 0.446 622 S N 2.070 117.815 115.700 0.075 0.000 2.528 622 S HA -0.104 4.015 4.470 -0.584 0.000 0.244 622 S C 2.119 176.761 174.600 0.070 0.000 0.982 622 S CA 1.048 59.279 58.200 0.052 0.000 0.953 622 S CB -0.977 62.250 63.200 0.045 0.000 0.754 622 S HN 0.865 nan 8.310 nan 0.000 0.529 623 S N 1.639 117.415 115.700 0.127 0.000 2.527 623 S HA 0.224 4.344 4.470 -0.584 0.000 0.222 623 S C 0.905 175.583 174.600 0.129 0.000 0.985 623 S CA 0.129 58.414 58.200 0.141 0.000 0.921 623 S CB -0.945 62.372 63.200 0.196 0.000 0.772 623 S HN 0.616 nan 8.310 nan 0.000 0.529 624 L N 0.993 122.257 121.223 0.068 0.000 3.634 624 L HA -0.169 3.821 4.340 -0.584 0.000 0.423 624 L C 1.548 178.422 176.870 0.006 0.000 1.253 624 L CA 0.604 55.425 54.840 -0.031 0.000 0.885 624 L CB -2.514 39.541 42.059 -0.006 0.000 1.789 624 L HN 0.715 nan 8.230 nan 0.000 0.904 625 W N -0.062 121.257 121.300 0.031 0.000 2.381 625 W HA -0.111 4.198 4.660 -0.584 0.000 0.301 625 W C 1.767 178.318 176.519 0.053 0.000 1.205 625 W CA 1.240 58.609 57.345 0.040 0.000 1.285 625 W CB -0.767 28.709 29.460 0.028 0.000 1.133 625 W HN 0.246 nan 8.180 nan 0.000 0.521 626 K N 1.021 120.971 120.400 -0.749 0.000 2.063 626 K HA -0.195 3.775 4.320 -0.584 0.000 0.208 626 K C 1.499 177.975 176.600 -0.207 0.000 1.048 626 K CA 2.483 58.393 56.287 -0.629 0.000 0.928 626 K CB -0.336 31.610 32.500 -0.924 0.000 0.713 626 K HN 0.073 nan 8.250 nan 0.000 0.442 627 D N 0.381 120.678 120.400 -0.172 0.000 2.117 627 D HA -0.127 4.163 4.640 -0.584 0.000 0.198 627 D C 1.988 178.301 176.300 0.021 0.000 0.982 627 D CA 0.969 54.929 54.000 -0.066 0.000 0.828 627 D CB 0.012 40.776 40.800 -0.060 0.000 0.967 627 D HN 0.195 nan 8.370 nan 0.000 0.464 628 Q N 0.239 120.080 119.800 0.067 0.000 2.050 628 Q HA -0.109 3.881 4.340 -0.584 0.000 0.202 628 Q C 2.282 178.387 176.000 0.175 0.000 0.980 628 Q CA 1.346 57.226 55.803 0.128 0.000 0.840 628 Q CB -0.186 28.649 28.738 0.162 0.000 0.898 628 Q HN 0.289 nan 8.270 nan 0.000 0.424 629 A N 1.131 124.077 122.820 0.210 0.000 1.845 629 A HA -0.209 3.760 4.320 -0.584 0.000 0.215 629 A C 2.093 179.804 177.584 0.212 0.000 1.195 629 A CA 1.359 53.559 52.037 0.271 0.000 0.616 629 A CB -0.965 18.226 19.000 0.317 0.000 0.832 629 A HN 0.352 nan 8.150 nan 0.000 0.443 630 L N 0.213 121.514 121.223 0.129 0.000 2.030 630 L HA -0.248 3.742 4.340 -0.584 0.000 0.222 630 L C 2.434 179.357 176.870 0.089 0.000 1.082 630 L CA 2.557 57.448 54.840 0.086 0.000 0.785 630 L CB -0.757 41.308 42.059 0.009 0.000 0.895 630 L HN 0.215 nan 8.230 nan 0.000 0.439 631 V N -0.308 119.656 119.914 0.083 0.000 2.231 631 V HA -0.316 3.454 4.120 -0.584 0.000 0.248 631 V C 2.646 178.793 176.094 0.088 0.000 1.054 631 V CA 2.099 64.447 62.300 0.079 0.000 1.015 631 V CB -0.872 31.001 31.823 0.083 0.000 0.638 631 V HN 0.489 nan 8.190 nan 0.000 0.444 632 E N -0.027 120.258 120.200 0.141 0.000 2.070 632 E HA -0.217 3.782 4.350 -0.584 0.000 0.197 632 E C 2.155 178.811 176.600 0.094 0.000 1.004 632 E CA 1.661 58.151 56.400 0.151 0.000 0.805 632 E CB -0.481 29.377 29.700 0.264 0.000 0.744 632 E HN 0.603 nan 8.360 nan 0.000 0.451 633 I N 1.629 122.321 120.570 0.204 0.000 2.118 633 I HA -0.318 3.502 4.170 -0.584 0.000 0.241 633 I C 2.119 178.291 176.117 0.092 0.000 1.070 633 I CA 1.166 62.618 61.300 0.253 0.000 1.327 633 I CB -0.420 37.775 38.000 0.325 0.000 1.034 633 I HN 0.114 nan 8.210 nan 0.000 0.405 634 N N 0.703 119.433 118.700 0.050 0.000 2.364 634 N HA -0.102 4.287 4.740 -0.584 0.000 0.183 634 N C 1.912 177.387 175.510 -0.058 0.000 1.022 634 N CA 1.179 54.221 53.050 -0.012 0.000 0.883 634 N CB 0.028 38.513 38.487 -0.004 0.000 0.965 634 N HN 0.416 nan 8.380 nan 0.000 0.438 635 I N 0.914 121.418 120.570 -0.108 0.000 2.439 635 I HA -0.159 3.661 4.170 -0.584 0.000 0.251 635 I C 2.299 178.232 176.117 -0.308 0.000 1.139 635 I CA 0.352 61.530 61.300 -0.204 0.000 1.438 635 I CB -0.062 37.768 38.000 -0.283 0.000 1.085 635 I HN 0.045 nan 8.210 nan 0.000 0.427 636 A N 0.187 122.766 122.820 -0.402 0.000 1.929 636 A HA -0.109 3.860 4.320 -0.584 0.000 0.216 636 A C 2.376 179.916 177.584 -0.073 0.000 1.176 636 A CA 1.205 52.989 52.037 -0.421 0.000 0.628 636 A CB -0.743 17.790 19.000 -0.778 0.000 0.816 636 A HN 0.206 nan 8.150 nan 0.000 0.444 637 V N 0.298 120.198 119.914 -0.023 0.000 2.261 637 V HA -0.257 3.513 4.120 -0.584 0.000 0.246 637 V C 2.539 178.635 176.094 0.004 0.000 1.047 637 V CA 2.033 64.340 62.300 0.010 0.000 1.015 637 V CB -0.764 30.968 31.823 -0.152 0.000 0.642 637 V HN 0.582 nan 8.190 nan 0.000 0.446 638 L N -1.382 119.806 121.223 -0.057 0.000 2.191 638 L HA -0.211 3.779 4.340 -0.584 0.000 0.212 638 L C 2.406 179.303 176.870 0.045 0.000 1.103 638 L CA 1.636 56.459 54.840 -0.029 0.000 0.769 638 L CB -0.617 41.419 42.059 -0.040 0.000 0.908 638 L HN 0.442 nan 8.230 nan 0.000 0.438 639 Y N 0.327 120.572 120.300 -0.091 0.000 2.176 639 Y HA -0.169 4.031 4.550 -0.583 0.000 0.291 639 Y C 2.787 178.668 175.900 -0.030 0.000 1.122 639 Y CA 1.449 59.484 58.100 -0.108 0.000 1.128 639 Y CB -0.244 38.072 38.460 -0.241 0.000 1.005 639 Y HN 0.014 nan 8.280 nan 0.000 0.509 640 S N 0.303 115.961 115.700 -0.070 0.000 2.359 640 S HA -0.184 3.936 4.470 -0.584 0.000 0.224 640 S C 1.836 176.391 174.600 -0.074 0.000 1.035 640 S CA 1.676 59.823 58.200 -0.089 0.000 1.018 640 S CB -0.735 62.527 63.200 0.104 0.000 0.876 640 S HN 0.412 nan 8.310 nan 0.000 0.448 641 F N 1.817 121.690 119.950 -0.127 0.000 2.113 641 F HA -0.067 4.109 4.527 -0.584 0.000 0.297 641 F C 2.701 178.427 175.800 -0.123 0.000 1.103 641 F CA 1.101 59.047 58.000 -0.090 0.000 1.248 641 F CB -0.704 38.266 39.000 -0.051 0.000 0.999 641 F HN 0.197 nan 8.300 nan 0.000 0.475 642 Q N -0.734 119.090 119.800 0.040 0.000 2.170 642 Q HA -0.155 3.835 4.340 -0.584 0.000 0.203 642 Q C 2.367 178.277 176.000 -0.151 0.000 0.976 642 Q CA 1.667 57.437 55.803 -0.054 0.000 0.858 642 Q CB -0.280 28.424 28.738 -0.056 0.000 0.907 642 Q HN 0.285 nan 8.270 nan 0.000 0.433 643 S N 1.082 116.613 115.700 -0.283 0.000 2.355 643 S HA -0.115 4.005 4.470 -0.584 0.000 0.222 643 S C 1.040 175.521 174.600 -0.198 0.000 1.031 643 S CA 1.247 59.257 58.200 -0.316 0.000 0.993 643 S CB -0.137 62.745 63.200 -0.531 0.000 0.859 643 S HN 0.343 nan 8.310 nan 0.000 0.453 644 D N 0.573 120.858 120.400 -0.192 0.000 2.352 644 D HA 0.124 4.414 4.640 -0.584 0.000 0.232 644 D C 0.391 176.614 176.300 -0.129 0.000 1.055 644 D CA 0.315 54.220 54.000 -0.159 0.000 0.891 644 D CB -0.182 40.500 40.800 -0.198 0.000 0.897 644 D HN 0.097 nan 8.370 nan 0.000 0.529 645 K N -0.939 119.395 120.400 -0.110 0.000 3.129 645 K HA -0.139 3.831 4.320 -0.584 0.000 0.273 645 K C -1.000 175.558 176.600 -0.070 0.000 1.123 645 K CA 0.190 56.428 56.287 -0.082 0.000 0.800 645 K CB -1.512 30.943 32.500 -0.074 0.000 1.238 645 K HN 0.038 nan 8.250 nan 0.000 0.492 646 V N 1.180 121.055 119.914 -0.065 0.000 2.439 646 V HA 0.243 4.012 4.120 -0.584 0.000 0.282 646 V C 0.872 177.024 176.094 0.097 0.000 1.039 646 V CA -0.650 61.639 62.300 -0.019 0.000 0.913 646 V CB 1.759 33.489 31.823 -0.155 0.000 0.983 646 V HN 0.262 nan 8.190 nan 0.000 0.460 647 T N 6.300 120.887 114.554 0.055 0.000 2.946 647 T HA 0.411 4.411 4.350 -0.584 0.000 0.311 647 T C -0.219 174.561 174.700 0.132 0.000 1.063 647 T CA 0.799 62.877 62.100 -0.038 0.000 1.139 647 T CB 0.117 68.846 68.868 -0.231 0.000 0.994 647 T HN 0.609 nan 8.240 nan 0.000 0.547 648 I N 1.954 122.537 120.570 0.021 0.000 2.842 648 I HA 0.537 4.357 4.170 -0.584 0.000 0.296 648 I C -1.702 174.433 176.117 0.030 0.000 1.538 648 I CA -0.851 60.501 61.300 0.086 0.000 0.994 648 I CB 1.725 39.727 38.000 0.003 0.000 1.372 648 I HN 0.457 nan 8.210 nan 0.000 0.478 649 V N 5.253 125.233 119.914 0.111 0.000 2.656 649 V HA 0.490 4.260 4.120 -0.584 0.000 0.307 649 V C -1.172 174.959 176.094 0.063 0.000 1.051 649 V CA -0.270 62.089 62.300 0.099 0.000 0.893 649 V CB 2.305 34.263 31.823 0.225 0.000 0.999 649 V HN 0.861 nan 8.190 nan 0.000 0.426 650 D N 3.871 124.286 120.400 0.025 0.000 2.313 650 D HA 0.192 4.482 4.640 -0.584 0.000 0.247 650 D C 1.304 177.589 176.300 -0.026 0.000 1.094 650 D CA -0.016 53.975 54.000 -0.014 0.000 0.925 650 D CB 0.581 41.341 40.800 -0.067 0.000 1.188 650 D HN 0.746 nan 8.370 nan 0.000 0.430 651 H N 0.965 119.985 119.070 -0.083 0.000 2.457 651 H HA -0.187 4.019 4.556 -0.584 0.000 0.297 651 H C 0.898 176.142 175.328 -0.140 0.000 1.092 651 H CA 1.364 57.326 56.048 -0.143 0.000 1.309 651 H CB -0.553 29.063 29.762 -0.244 0.000 1.382 651 H HN 0.558 nan 8.280 nan 0.000 0.535 652 H N 0.770 119.662 119.070 -0.297 0.000 2.299 652 H HA -0.083 4.123 4.556 -0.583 0.000 0.302 652 H C 2.558 177.869 175.328 -0.029 0.000 1.078 652 H CA 1.567 57.531 56.048 -0.139 0.000 1.323 652 H CB -0.202 29.437 29.762 -0.206 0.000 1.381 652 H HN 0.427 nan 8.280 nan 0.000 0.498 653 S N 0.613 116.367 115.700 0.090 0.000 2.383 653 S HA -0.096 4.024 4.470 -0.584 0.000 0.227 653 S C 2.404 177.070 174.600 0.109 0.000 1.026 653 S CA 1.077 59.327 58.200 0.084 0.000 0.981 653 S CB -0.254 62.980 63.200 0.057 0.000 0.818 653 S HN 0.448 nan 8.310 nan 0.000 0.472 654 A N 1.027 123.914 122.820 0.111 0.000 1.898 654 A HA -0.053 3.917 4.320 -0.584 0.000 0.216 654 A C 2.502 180.186 177.584 0.167 0.000 1.181 654 A CA 2.302 54.427 52.037 0.147 0.000 0.620 654 A CB -1.621 17.458 19.000 0.132 0.000 0.819 654 A HN 0.793 nan 8.150 nan 0.000 0.442 655 T N -2.105 112.533 114.554 0.140 0.000 2.857 655 T HA -0.120 3.880 4.350 -0.584 0.000 0.266 655 T C 1.753 176.580 174.700 0.212 0.000 1.048 655 T CA 1.355 63.559 62.100 0.173 0.000 1.139 655 T CB -0.334 68.604 68.868 0.117 0.000 0.874 655 T HN 0.608 nan 8.240 nan 0.000 0.455 656 E N 1.214 121.513 120.200 0.164 0.000 2.085 656 E HA -0.156 3.844 4.350 -0.584 0.000 0.194 656 E C 2.300 178.985 176.600 0.142 0.000 0.994 656 E CA 1.384 57.868 56.400 0.141 0.000 0.801 656 E CB -0.243 29.522 29.700 0.109 0.000 0.743 656 E HN 0.536 nan 8.360 nan 0.000 0.453 657 S N 0.206 115.999 115.700 0.155 0.000 2.368 657 S HA -0.145 3.975 4.470 -0.584 0.000 0.225 657 S C 1.503 176.210 174.600 0.178 0.000 1.030 657 S CA 1.089 59.379 58.200 0.150 0.000 0.999 657 S CB -0.470 62.825 63.200 0.158 0.000 0.844 657 S HN 0.381 nan 8.310 nan 0.000 0.459 658 F N 2.383 122.402 119.950 0.115 0.000 2.161 658 F HA -0.126 4.050 4.527 -0.584 0.000 0.300 658 F C 1.853 177.754 175.800 0.167 0.000 1.089 658 F CA 0.992 59.080 58.000 0.147 0.000 1.282 658 F CB -0.269 38.796 39.000 0.109 0.000 1.010 658 F HN 0.100 nan 8.300 nan 0.000 0.485 659 I N 0.648 121.278 120.570 0.100 0.000 2.179 659 I HA -0.305 3.515 4.170 -0.584 0.000 0.242 659 I C 2.449 178.538 176.117 -0.046 0.000 1.088 659 I CA 1.571 62.886 61.300 0.026 0.000 1.357 659 I CB -1.355 36.712 38.000 0.111 0.000 1.051 659 I HN 0.208 nan 8.210 nan 0.000 0.409 660 K N 0.154 120.558 120.400 0.006 0.000 2.032 660 K HA -0.288 3.682 4.320 -0.584 0.000 0.209 660 K C 2.366 178.949 176.600 -0.029 0.000 1.048 660 K CA 1.901 58.190 56.287 0.004 0.000 0.927 660 K CB -0.306 32.217 32.500 0.039 0.000 0.712 660 K HN 0.295 nan 8.250 nan 0.000 0.441 661 H N 0.309 119.294 119.070 -0.142 0.000 2.352 661 H HA -0.092 4.114 4.556 -0.583 0.000 0.299 661 H C 2.011 177.191 175.328 -0.246 0.000 1.097 661 H CA 2.340 58.277 56.048 -0.186 0.000 1.311 661 H CB -0.090 29.531 29.762 -0.235 0.000 1.377 661 H HN 0.179 nan 8.280 nan 0.000 0.504 662 M N 0.037 119.343 119.600 -0.491 0.000 2.108 662 M HA -0.176 3.953 4.480 -0.584 0.000 0.261 662 M C 2.109 178.368 176.300 -0.068 0.000 1.066 662 M CA 2.099 57.185 55.300 -0.357 0.000 1.107 662 M CB -0.094 32.354 32.600 -0.253 0.000 1.356 662 M HN 0.488 nan 8.290 nan 0.000 0.406 663 E N -0.066 120.088 120.200 -0.078 0.000 2.051 663 E HA -0.191 3.809 4.350 -0.584 0.000 0.192 663 E C 1.679 178.269 176.600 -0.017 0.000 0.991 663 E CA 1.156 57.546 56.400 -0.016 0.000 0.799 663 E CB -0.274 29.406 29.700 -0.034 0.000 0.748 663 E HN 0.530 nan 8.360 nan 0.000 0.449 664 N N 1.066 119.720 118.700 -0.078 0.000 2.069 664 N HA -0.164 4.226 4.740 -0.584 0.000 0.191 664 N C 1.684 177.127 175.510 -0.112 0.000 1.031 664 N CA 0.965 53.973 53.050 -0.070 0.000 0.852 664 N CB -0.232 38.224 38.487 -0.051 0.000 1.018 664 N HN 0.175 nan 8.380 nan 0.000 0.423 665 E N 0.261 120.311 120.200 -0.249 0.000 2.077 665 E HA -0.136 3.863 4.350 -0.584 0.000 0.193 665 E C 1.952 178.402 176.600 -0.251 0.000 0.989 665 E CA 0.759 56.969 56.400 -0.317 0.000 0.800 665 E CB -0.424 28.952 29.700 -0.540 0.000 0.746 665 E HN 0.490 nan 8.360 nan 0.000 0.452 666 Y N 1.473 121.675 120.300 -0.165 0.000 2.145 666 Y HA -0.210 3.990 4.550 -0.584 0.000 0.286 666 Y C 2.672 178.526 175.900 -0.077 0.000 1.145 666 Y CA 2.156 60.195 58.100 -0.101 0.000 1.148 666 Y CB -0.132 38.278 38.460 -0.082 0.000 0.981 666 Y HN 0.101 nan 8.280 nan 0.000 0.507 667 R N -1.365 119.171 120.500 0.061 0.000 2.119 667 R HA -0.057 3.933 4.340 -0.584 0.000 0.222 667 R C 1.753 178.043 176.300 -0.016 0.000 1.088 667 R CA 1.695 57.809 56.100 0.024 0.000 0.984 667 R CB -1.225 29.087 30.300 0.020 0.000 0.884 667 R HN 0.267 nan 8.270 nan 0.000 0.447 668 C N -0.113 119.165 119.300 -0.038 0.000 2.594 668 C HA 0.320 4.430 4.460 -0.584 0.000 0.265 668 C C 2.112 177.064 174.990 -0.063 0.000 1.351 668 C CA -0.087 58.909 59.018 -0.038 0.000 1.744 668 C CB -0.702 27.028 27.740 -0.018 0.000 1.890 668 C HN 0.561 nan 8.230 nan 0.000 0.551 669 R N -0.486 119.947 120.500 -0.111 0.000 2.555 669 R HA 0.254 4.244 4.340 -0.584 0.000 0.312 669 R C 1.265 177.461 176.300 -0.173 0.000 0.938 669 R CA 0.871 56.888 56.100 -0.138 0.000 1.112 669 R CB 0.469 30.662 30.300 -0.179 0.000 1.535 669 R HN 0.348 nan 8.270 nan 0.000 0.525 670 G N 0.113 108.803 108.800 -0.183 0.000 2.136 670 G HA2 -0.142 3.468 3.960 -0.584 0.000 0.242 670 G HA3 -0.142 3.468 3.960 -0.584 0.000 0.242 670 G C 0.147 174.832 174.900 -0.358 0.000 0.989 670 G CA 0.151 45.135 45.100 -0.192 0.000 0.682 670 G HN 0.830 nan 8.290 nan 0.000 0.522 671 G N -2.436 105.964 108.800 -0.668 0.000 2.337 671 G HA2 0.531 4.140 3.960 -0.584 0.000 0.298 671 G HA3 0.531 4.140 3.960 -0.584 0.000 0.298 671 G C -0.806 173.618 174.900 -0.793 0.000 1.335 671 G CA 0.436 44.863 45.100 -1.121 0.000 0.875 671 G HN 1.929 nan 8.290 nan 0.000 0.579 672 C N 2.265 121.219 119.300 -0.577 0.000 2.982 672 C HA 0.650 4.760 4.460 -0.584 0.000 0.372 672 C C -2.526 172.370 174.990 -0.156 0.000 1.061 672 C CA -1.073 57.778 59.018 -0.278 0.000 1.309 672 C CB 0.813 28.409 27.740 -0.240 0.000 1.766 672 C HN 0.734 nan 8.230 nan 0.000 0.504 673 P HA 0.407 nan 4.420 nan 0.000 0.268 673 P C -0.599 176.580 177.300 -0.202 0.000 1.204 673 P CA 0.620 63.308 63.100 -0.687 0.000 0.768 673 P CB 1.164 32.207 31.700 -1.095 0.000 0.842 674 A N 2.360 125.130 122.820 -0.083 0.000 2.517 674 A HA 0.416 4.386 4.320 -0.584 0.000 0.297 674 A C -1.171 176.453 177.584 0.067 0.000 1.050 674 A CA -0.557 51.525 52.037 0.075 0.000 0.694 674 A CB 1.300 20.479 19.000 0.298 0.000 1.277 674 A HN 0.454 nan 8.150 nan 0.000 0.400 675 D N 1.881 122.309 120.400 0.046 0.000 2.467 675 D HA 0.165 4.455 4.640 -0.584 0.000 0.220 675 D C 0.812 177.234 176.300 0.203 0.000 1.103 675 D CA -0.523 53.540 54.000 0.105 0.000 0.886 675 D CB 0.217 41.029 40.800 0.019 0.000 1.025 675 D HN 0.564 nan 8.370 nan 0.000 0.514 676 W N 3.772 125.099 121.300 0.046 0.000 2.305 676 W HA -0.287 4.023 4.660 -0.583 0.000 0.308 676 W C 1.661 178.214 176.519 0.056 0.000 1.226 676 W CA 1.334 58.699 57.345 0.033 0.000 1.253 676 W CB 0.029 29.490 29.460 0.003 0.000 1.146 676 W HN 0.314 nan 8.180 nan 0.000 0.507 677 V N -0.632 119.590 119.914 0.514 0.000 2.568 677 V HA -0.308 3.462 4.120 -0.584 0.000 0.253 677 V C 1.454 177.690 176.094 0.236 0.000 1.072 677 V CA 2.010 64.556 62.300 0.410 0.000 1.084 677 V CB -0.883 31.179 31.823 0.399 0.000 0.676 677 V HN 0.317 nan 8.190 nan 0.000 0.469 678 W N -1.548 119.740 121.300 -0.020 0.000 2.762 678 W HA 0.274 4.583 4.660 -0.585 0.000 0.265 678 W C 2.124 178.538 176.519 -0.175 0.000 1.263 678 W CA -0.171 57.129 57.345 -0.075 0.000 1.411 678 W CB -0.016 29.420 29.460 -0.040 0.000 1.065 678 W HN 0.068 nan 8.180 nan 0.000 0.609 679 I N -0.021 120.525 120.570 -0.041 0.000 2.353 679 I HA -0.081 3.739 4.170 -0.584 0.000 0.248 679 I C 0.636 176.558 176.117 -0.325 0.000 1.119 679 I CA 0.847 61.994 61.300 -0.256 0.000 1.417 679 I CB -1.539 36.233 38.000 -0.379 0.000 1.078 679 I HN -0.417 nan 8.210 nan 0.000 0.421 680 V N 3.964 123.597 119.914 -0.469 0.000 2.479 680 V HA 0.089 3.859 4.120 -0.584 0.000 0.281 680 V C -1.905 174.003 176.094 -0.309 0.000 1.031 680 V CA -1.102 60.903 62.300 -0.492 0.000 1.038 680 V CB 0.109 31.399 31.823 -0.889 0.000 0.981 680 V HN 0.122 nan 8.190 nan 0.000 0.478 681 P HA 0.087 nan 4.420 nan 0.000 0.267 681 P C -1.789 175.361 177.300 -0.249 0.000 1.200 681 P CA -0.980 61.976 63.100 -0.240 0.000 0.772 681 P CB 0.058 31.605 31.700 -0.255 0.000 0.855 682 P HA -0.035 nan 4.420 nan 0.000 0.239 682 P C 0.031 177.206 177.300 -0.208 0.000 1.184 682 P CA 1.220 64.190 63.100 -0.215 0.000 0.760 682 P CB -0.016 31.555 31.700 -0.214 0.000 0.884 683 M N -5.040 114.394 119.600 -0.276 0.000 2.575 683 M HA 0.513 4.643 4.480 -0.584 0.000 0.284 683 M C -0.186 175.963 176.300 -0.252 0.000 1.253 683 M CA -0.664 54.486 55.300 -0.250 0.000 0.861 683 M CB 1.886 34.320 32.600 -0.276 0.000 1.733 683 M HN -0.387 nan 8.290 nan 0.000 0.462 684 S N 0.497 116.111 115.700 -0.144 0.000 3.477 684 S HA -0.200 3.920 4.470 -0.584 0.000 0.357 684 S C 1.145 175.688 174.600 -0.093 0.000 1.083 684 S CA 0.925 59.081 58.200 -0.074 0.000 1.042 684 S CB -2.063 61.158 63.200 0.035 0.000 0.911 684 S HN 1.218 nan 8.310 nan 0.000 0.490 685 G N 2.441 111.162 108.800 -0.131 0.000 2.766 685 G HA2 -0.392 3.217 3.960 -0.584 0.000 0.222 685 G HA3 -0.392 3.217 3.960 -0.584 0.000 0.222 685 G C 1.500 176.283 174.900 -0.195 0.000 1.225 685 G CA 1.867 46.899 45.100 -0.113 0.000 0.784 685 G HN 1.344 nan 8.290 nan 0.000 0.631 686 S N 0.822 116.151 115.700 -0.617 0.000 2.507 686 S HA 0.013 4.133 4.470 -0.584 0.000 0.235 686 S C 2.088 176.658 174.600 -0.050 0.000 0.988 686 S CA 1.099 58.802 58.200 -0.828 0.000 0.944 686 S CB -0.465 62.002 63.200 -1.223 0.000 0.762 686 S HN 0.805 nan 8.310 nan 0.000 0.526 687 I N 0.871 121.448 120.570 0.013 0.000 3.806 687 I HA 0.269 4.089 4.170 -0.584 0.000 0.321 687 I C 0.256 176.510 176.117 0.228 0.000 1.315 687 I CA -0.355 61.034 61.300 0.149 0.000 1.148 687 I CB -0.743 37.347 38.000 0.151 0.000 1.028 687 I HN 0.221 nan 8.210 nan 0.000 0.415 688 T N -1.957 112.718 114.554 0.203 0.000 2.885 688 T HA 0.466 4.466 4.350 -0.584 0.000 0.285 688 T C -1.657 173.217 174.700 0.290 0.000 1.019 688 T CA -1.891 60.335 62.100 0.210 0.000 1.010 688 T CB 2.050 70.982 68.868 0.107 0.000 1.022 688 T HN -0.111 nan 8.240 nan 0.000 0.466 689 P HA -0.085 nan 4.420 nan 0.000 0.220 689 P C 1.769 179.271 177.300 0.336 0.000 1.148 689 P CA 0.968 64.258 63.100 0.317 0.000 0.803 689 P CB -0.325 31.503 31.700 0.214 0.000 0.782 690 V N -3.770 116.284 119.914 0.234 0.000 2.720 690 V HA -0.186 3.584 4.120 -0.584 0.000 0.256 690 V C 2.364 178.524 176.094 0.109 0.000 1.082 690 V CA 1.191 63.587 62.300 0.161 0.000 1.101 690 V CB -2.241 29.599 31.823 0.028 0.000 0.693 690 V HN -0.100 nan 8.190 nan 0.000 0.479 691 F N 1.618 121.559 119.950 -0.015 0.000 2.171 691 F HA -0.110 4.066 4.527 -0.584 0.000 0.300 691 F C 2.431 178.339 175.800 0.180 0.000 1.090 691 F CA 2.027 60.014 58.000 -0.021 0.000 1.293 691 F CB -0.220 38.658 39.000 -0.203 0.000 1.013 691 F HN 0.258 nan 8.300 nan 0.000 0.486 692 H N -0.924 118.445 119.070 0.497 0.000 2.539 692 H HA 0.093 4.299 4.556 -0.584 0.000 0.267 692 H C 0.267 175.824 175.328 0.381 0.000 0.982 692 H CA 0.163 56.470 56.048 0.432 0.000 1.146 692 H CB -0.107 29.904 29.762 0.415 0.000 1.382 692 H HN 0.248 nan 8.280 nan 0.000 0.577 693 Q N 2.088 122.149 119.800 0.434 0.000 2.331 693 Q HA 0.135 4.125 4.340 -0.584 0.000 0.257 693 Q C -0.589 175.629 176.000 0.363 0.000 0.957 693 Q CA -0.359 55.653 55.803 0.348 0.000 0.923 693 Q CB 0.631 29.547 28.738 0.296 0.000 1.212 693 Q HN 0.230 nan 8.270 nan 0.000 0.443 694 E N 3.614 123.972 120.200 0.264 0.000 2.384 694 E HA 0.178 4.178 4.350 -0.584 0.000 0.266 694 E C -0.511 176.212 176.600 0.205 0.000 1.012 694 E CA 0.400 56.916 56.400 0.193 0.000 0.901 694 E CB 0.754 30.548 29.700 0.157 0.000 0.967 694 E HN 0.602 nan 8.360 nan 0.000 0.435 695 M N 2.616 122.347 119.600 0.217 0.000 2.572 695 M HA 0.404 4.534 4.480 -0.584 0.000 0.299 695 M C -1.056 175.354 176.300 0.183 0.000 1.205 695 M CA -0.681 54.767 55.300 0.247 0.000 0.876 695 M CB 1.774 34.578 32.600 0.340 0.000 1.728 695 M HN 0.245 nan 8.290 nan 0.000 0.458 696 L N 1.932 123.277 121.223 0.203 0.000 2.325 696 L HA 0.492 4.482 4.340 -0.584 0.000 0.281 696 L C -0.584 176.366 176.870 0.133 0.000 1.004 696 L CA -0.389 54.573 54.840 0.203 0.000 0.823 696 L CB 1.574 43.810 42.059 0.296 0.000 1.236 696 L HN 0.710 nan 8.230 nan 0.000 0.415 697 N N 3.053 121.820 118.700 0.111 0.000 2.430 697 N HA 0.590 4.979 4.740 -0.584 0.000 0.292 697 N C -1.737 173.840 175.510 0.112 0.000 1.051 697 N CA -0.403 52.641 53.050 -0.010 0.000 0.917 697 N CB 1.302 39.807 38.487 0.030 0.000 1.164 697 N HN 0.467 nan 8.380 nan 0.000 0.484 698 Y N -0.423 119.897 120.300 0.032 0.000 2.620 698 Y HA 0.389 4.589 4.550 -0.583 0.000 0.331 698 Y C -1.386 174.520 175.900 0.010 0.000 1.173 698 Y CA -1.355 56.761 58.100 0.027 0.000 1.076 698 Y CB 0.617 39.106 38.460 0.048 0.000 1.336 698 Y HN 0.237 nan 8.280 nan 0.000 0.459 699 R N 3.001 123.609 120.500 0.179 0.000 2.202 699 R HA 0.625 4.614 4.340 -0.584 0.000 0.334 699 R C -1.212 175.160 176.300 0.120 0.000 1.036 699 R CA -0.581 55.571 56.100 0.085 0.000 0.878 699 R CB 1.079 31.408 30.300 0.049 0.000 1.067 699 R HN 0.681 nan 8.270 nan 0.000 0.457 700 L N 1.744 123.012 121.223 0.076 0.000 2.330 700 L HA 0.527 4.517 4.340 -0.584 0.000 0.271 700 L C 0.127 177.010 176.870 0.022 0.000 1.013 700 L CA -0.779 54.104 54.840 0.072 0.000 0.816 700 L CB 2.357 44.460 42.059 0.073 0.000 1.287 700 L HN 0.548 nan 8.230 nan 0.000 0.435 701 T N 0.922 115.496 114.554 0.033 0.000 2.912 701 T HA 0.450 4.449 4.350 -0.584 0.000 0.288 701 T C -2.541 172.199 174.700 0.066 0.000 1.030 701 T CA -1.397 60.714 62.100 0.018 0.000 1.020 701 T CB 1.937 70.819 68.868 0.022 0.000 1.056 701 T HN 0.277 nan 8.240 nan 0.000 0.480 702 P HA 0.257 nan 4.420 nan 0.000 0.268 702 P C -0.710 176.509 177.300 -0.135 0.000 1.208 702 P CA -0.156 62.905 63.100 -0.066 0.000 0.777 702 P CB 0.447 32.096 31.700 -0.085 0.000 0.875 703 S N 0.217 115.783 115.700 -0.224 0.000 2.625 703 S HA 0.653 4.773 4.470 -0.584 0.000 0.271 703 S C -1.438 172.940 174.600 -0.370 0.000 1.161 703 S CA -0.831 57.227 58.200 -0.235 0.000 0.820 703 S CB 0.714 63.851 63.200 -0.106 0.000 1.137 703 S HN 0.113 nan 8.310 nan 0.000 0.470 704 F N 1.382 121.261 119.950 -0.118 0.000 2.415 704 F HA 0.611 4.787 4.527 -0.585 0.000 0.348 704 F C 0.808 176.498 175.800 -0.183 0.000 1.119 704 F CA -0.279 57.645 58.000 -0.126 0.000 1.069 704 F CB 1.457 40.361 39.000 -0.160 0.000 1.124 704 F HN 0.508 nan 8.300 nan 0.000 0.472 705 E N 2.171 122.375 120.200 0.007 0.000 2.320 705 E HA 0.316 4.316 4.350 -0.584 0.000 0.264 705 E C -1.198 175.341 176.600 -0.101 0.000 0.923 705 E CA -0.883 55.464 56.400 -0.088 0.000 0.796 705 E CB 1.929 31.617 29.700 -0.019 0.000 1.262 705 E HN 0.474 nan 8.360 nan 0.000 0.428 706 Y N 0.705 121.011 120.300 0.010 0.000 2.326 706 Y HA 0.205 4.404 4.550 -0.585 0.000 0.324 706 Y C 0.899 176.784 175.900 -0.025 0.000 1.291 706 Y CA -0.139 57.954 58.100 -0.011 0.000 1.348 706 Y CB 1.101 39.545 38.460 -0.028 0.000 1.294 706 Y HN 0.282 nan 8.280 nan 0.000 0.525 707 Q N 0.622 120.503 119.800 0.135 0.000 2.391 707 Q HA 0.501 4.491 4.340 -0.584 0.000 0.279 707 Q C -3.162 172.798 176.000 -0.067 0.000 1.028 707 Q CA -2.337 53.477 55.803 0.019 0.000 0.836 707 Q CB 1.697 30.434 28.738 -0.002 0.000 1.414 707 Q HN 0.306 nan 8.270 nan 0.000 0.397 708 P HA 0.017 nan 4.420 nan 0.000 0.266 708 P C -0.876 176.213 177.300 -0.352 0.000 1.186 708 P CA 0.159 63.139 63.100 -0.200 0.000 0.767 708 P CB 0.366 31.967 31.700 -0.165 0.000 0.820 709 D N 3.280 123.358 120.400 -0.536 0.000 2.455 709 D HA -0.018 4.272 4.640 -0.584 0.000 0.241 709 D C -1.004 174.712 176.300 -0.973 0.000 1.138 709 D CA -1.138 52.275 54.000 -0.978 0.000 0.877 709 D CB 0.428 40.225 40.800 -1.672 0.000 1.187 709 D HN 0.267 nan 8.370 nan 0.000 0.451 710 P HA -0.149 nan 4.420 nan 0.000 0.216 710 P C 1.316 178.100 177.300 -0.860 0.000 1.150 710 P CA 1.219 63.756 63.100 -0.938 0.000 0.837 710 P CB -0.203 30.690 31.700 -1.344 0.000 0.786 711 W N 0.578 121.321 121.300 -0.927 0.000 2.747 711 W HA 0.096 4.402 4.660 -0.590 0.000 0.244 711 W C 0.705 177.199 176.519 -0.041 0.000 1.270 711 W CA 0.118 57.224 57.345 -0.397 0.000 1.333 711 W CB -1.885 27.495 29.460 -0.133 0.000 1.139 711 W HN -0.124 nan 8.180 nan 0.000 0.662 712 N N -0.097 118.512 118.700 -0.152 0.000 2.204 712 N HA 0.085 4.475 4.740 -0.584 0.000 0.219 712 N C 0.451 175.948 175.510 -0.023 0.000 1.151 712 N CA 0.833 53.877 53.050 -0.010 0.000 0.867 712 N CB 0.731 39.152 38.487 -0.111 0.000 1.043 712 N HN 0.202 nan 8.380 nan 0.000 0.516 713 T N -2.100 112.431 114.554 -0.039 0.000 3.098 713 T HA -0.001 3.999 4.350 -0.584 0.000 0.256 713 T C 0.232 174.970 174.700 0.064 0.000 0.921 713 T CA -0.209 61.883 62.100 -0.013 0.000 0.916 713 T CB 0.448 69.266 68.868 -0.082 0.000 1.246 713 T HN 0.148 nan 8.240 nan 0.000 0.511 714 H N 3.984 123.022 119.070 -0.052 0.000 3.145 714 H HA 0.262 4.469 4.556 -0.581 0.000 0.288 714 H C 0.159 175.449 175.328 -0.063 0.000 0.969 714 H CA -0.549 55.438 56.048 -0.101 0.000 1.444 714 H CB 0.188 29.854 29.762 -0.160 0.000 1.500 714 H HN 0.123 nan 8.280 nan 0.000 0.552 715 V N 4.391 124.157 119.914 -0.247 0.000 2.184 715 V HA 0.209 3.979 4.120 -0.584 0.000 0.262 715 V C 0.100 175.988 176.094 -0.344 0.000 1.209 715 V CA -1.247 60.959 62.300 -0.157 0.000 1.070 715 V CB -1.463 30.341 31.823 -0.033 0.000 1.244 715 V HN 0.590 nan 8.190 nan 0.000 0.477 716 W N 0.000 120.914 121.300 -0.643 0.000 2.388 716 W HA 0.000 4.306 4.660 -0.590 0.000 0.303 716 W CA 0.000 57.052 57.345 -0.488 0.000 1.226 716 W CB 0.000 29.318 29.460 -0.237 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535