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 1k2t_1_B 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 DPWNTHVWK 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 0.000 176.182 176.300 -0.196 0.000 0.893 299 R CA 0.000 56.113 56.100 0.021 0.000 0.921 299 R CB 0.000 30.331 30.300 0.052 0.000 0.687 300 F N 1.739 121.743 119.950 0.089 0.000 2.599 300 F HA 0.628 5.157 4.527 0.004 0.000 0.311 300 F C -0.693 175.155 175.800 0.080 0.000 1.076 300 F CA -0.744 57.324 58.000 0.113 0.000 0.937 300 F CB 2.134 41.169 39.000 0.059 0.000 1.282 300 F HN 0.147 nan 8.300 nan 0.000 0.460 301 L N 3.058 124.419 121.223 0.230 0.000 2.406 301 L HA 0.465 4.807 4.340 0.004 0.000 0.272 301 L C -0.790 176.152 176.870 0.119 0.000 0.980 301 L CA -0.923 53.961 54.840 0.073 0.000 0.831 301 L CB 1.888 43.847 42.059 -0.166 0.000 1.253 301 L HN 0.427 nan 8.230 nan 0.000 0.406 302 K N 2.779 123.229 120.400 0.084 0.000 2.143 302 K HA 0.594 4.916 4.320 0.004 0.000 0.272 302 K C -0.773 175.851 176.600 0.041 0.000 1.001 302 K CA -0.551 55.772 56.287 0.059 0.000 0.915 302 K CB 2.656 35.167 32.500 0.018 0.000 1.047 302 K HN 0.211 nan 8.250 nan 0.000 0.458 303 V N 2.682 122.603 119.914 0.012 0.000 2.656 303 V HA 0.345 4.467 4.120 0.004 0.000 0.307 303 V C -0.410 175.633 176.094 -0.084 0.000 1.051 303 V CA -0.831 61.468 62.300 -0.001 0.000 0.893 303 V CB 2.168 34.003 31.823 0.021 0.000 0.999 303 V HN 0.674 nan 8.190 nan 0.000 0.426 304 K N 4.032 124.381 120.400 -0.085 0.000 2.318 304 K HA 0.470 4.792 4.320 0.004 0.000 0.249 304 K C -0.886 175.610 176.600 -0.173 0.000 0.942 304 K CA -0.733 55.413 56.287 -0.234 0.000 0.808 304 K CB 1.676 33.882 32.500 -0.489 0.000 1.189 304 K HN 0.675 nan 8.250 nan 0.000 0.428 305 N N 3.920 122.513 118.700 -0.178 0.000 2.444 305 N HA 0.130 4.872 4.740 0.004 0.000 0.262 305 N C -0.631 174.858 175.510 -0.035 0.000 0.974 305 N CA -0.404 52.658 53.050 0.020 0.000 0.933 305 N CB 0.524 39.035 38.487 0.040 0.000 1.137 305 N HN 0.634 nan 8.380 nan 0.000 0.498 306 W N 2.166 123.543 121.300 0.128 0.000 3.377 306 W HA 0.198 4.860 4.660 0.003 0.000 0.277 306 W C 1.632 178.201 176.519 0.083 0.000 1.311 306 W CA -0.284 57.127 57.345 0.111 0.000 1.703 306 W CB 0.234 29.778 29.460 0.140 0.000 1.095 306 W HN 0.646 nan 8.180 nan 0.000 0.715 307 E N -0.471 119.852 120.200 0.205 0.000 2.485 307 E HA -0.041 4.312 4.350 0.004 0.000 0.213 307 E C 1.695 178.314 176.600 0.031 0.000 0.923 307 E CA 1.280 57.716 56.400 0.061 0.000 1.054 307 E CB 0.464 30.134 29.700 -0.050 0.000 1.077 307 E HN 0.176 nan 8.360 nan 0.000 0.509 308 T N -3.525 111.045 114.554 0.026 0.000 3.009 308 T HA 0.139 4.492 4.350 0.004 0.000 0.267 308 T C 0.471 175.147 174.700 -0.040 0.000 0.942 308 T CA 0.276 62.372 62.100 -0.006 0.000 0.883 308 T CB 0.404 69.269 68.868 -0.005 0.000 1.192 308 T HN 0.009 nan 8.240 nan 0.000 0.524 309 D N 0.419 120.774 120.400 -0.075 0.000 3.028 309 D HA -0.122 4.521 4.640 0.004 0.000 0.207 309 D C -0.090 176.116 176.300 -0.157 0.000 1.100 309 D CA 0.526 54.435 54.000 -0.152 0.000 0.995 309 D CB -1.672 39.062 40.800 -0.109 0.000 1.108 309 D HN 0.445 nan 8.370 nan 0.000 0.421 310 V N 1.442 121.285 119.914 -0.119 0.000 2.540 310 V HA 0.089 4.212 4.120 0.004 0.000 0.297 310 V C 0.878 176.880 176.094 -0.153 0.000 1.024 310 V CA 0.194 62.425 62.300 -0.114 0.000 1.105 310 V CB 1.512 33.283 31.823 -0.088 0.000 0.938 310 V HN -0.057 nan 8.190 nan 0.000 0.482 311 V N 7.194 127.022 119.914 -0.144 0.000 2.495 311 V HA 0.502 4.625 4.120 0.004 0.000 0.298 311 V C -0.079 175.934 176.094 -0.136 0.000 1.031 311 V CA -0.521 61.689 62.300 -0.149 0.000 0.871 311 V CB 1.685 33.428 31.823 -0.133 0.000 0.988 311 V HN 0.618 nan 8.190 nan 0.000 0.432 312 L N 3.476 124.594 121.223 -0.175 0.000 2.334 312 L HA 0.661 5.003 4.340 0.004 0.000 0.273 312 L C 0.015 176.894 176.870 0.014 0.000 1.013 312 L CA -0.436 54.289 54.840 -0.192 0.000 0.816 312 L CB 2.404 44.051 42.059 -0.686 0.000 1.278 312 L HN 0.544 nan 8.230 nan 0.000 0.431 313 T N 0.282 114.943 114.554 0.180 0.000 2.771 313 T HA 0.229 4.581 4.350 0.004 0.000 0.281 313 T C -0.732 174.206 174.700 0.397 0.000 0.982 313 T CA -0.469 61.796 62.100 0.276 0.000 0.978 313 T CB 1.491 70.515 68.868 0.261 0.000 0.930 313 T HN 0.439 nan 8.240 nan 0.000 0.447 314 D N 1.899 122.504 120.400 0.342 0.000 2.256 314 D HA 0.302 4.944 4.640 0.004 0.000 0.240 314 D C 0.618 177.043 176.300 0.209 0.000 1.062 314 D CA -0.408 53.739 54.000 0.246 0.000 0.832 314 D CB 1.774 42.727 40.800 0.255 0.000 1.135 314 D HN 0.638 nan 8.370 nan 0.000 0.484 315 T N 0.861 115.427 114.554 0.020 0.000 2.964 315 T HA 0.045 4.398 4.350 0.004 0.000 0.250 315 T C 2.073 176.553 174.700 -0.367 0.000 0.982 315 T CA -0.283 61.672 62.100 -0.242 0.000 0.959 315 T CB -0.007 68.668 68.868 -0.321 0.000 1.141 315 T HN 0.340 nan 8.240 nan 0.000 0.494 316 L N 2.525 123.625 121.223 -0.206 0.000 2.129 316 L HA -0.198 4.144 4.340 0.004 0.000 0.212 316 L C 2.939 179.578 176.870 -0.385 0.000 1.087 316 L CA 2.134 56.852 54.840 -0.203 0.000 0.757 316 L CB -0.507 41.522 42.059 -0.050 0.000 0.896 316 L HN 0.592 nan 8.230 nan 0.000 0.434 317 H N -0.816 117.852 119.070 -0.670 0.000 2.543 317 H HA -0.152 4.406 4.556 0.004 0.000 0.286 317 H C 1.949 176.935 175.328 -0.570 0.000 1.037 317 H CA 0.777 56.115 56.048 -1.184 0.000 1.250 317 H CB -0.630 28.463 29.762 -1.114 0.000 1.373 317 H HN 0.426 nan 8.280 nan 0.000 0.580 318 L N 0.408 121.066 121.223 -0.940 0.000 2.362 318 L HA -0.057 4.285 4.340 0.004 0.000 0.219 318 L C 1.943 178.606 176.870 -0.345 0.000 1.134 318 L CA 1.006 55.472 54.840 -0.623 0.000 0.807 318 L CB -0.151 41.560 42.059 -0.579 0.000 0.927 318 L HN 0.162 nan 8.230 nan 0.000 0.447 319 K N -0.574 119.646 120.400 -0.301 0.000 2.387 319 K HA 0.080 4.402 4.320 0.004 0.000 0.198 319 K C 0.776 177.312 176.600 -0.106 0.000 1.022 319 K CA -0.173 56.013 56.287 -0.169 0.000 1.128 319 K CB 0.495 32.917 32.500 -0.130 0.000 0.853 319 K HN 0.025 nan 8.250 nan 0.000 0.523 320 S N 0.226 115.842 115.700 -0.139 0.000 2.549 320 S HA 0.078 4.551 4.470 0.004 0.000 0.279 320 S C 0.733 175.316 174.600 -0.027 0.000 1.321 320 S CA -0.092 58.088 58.200 -0.033 0.000 1.054 320 S CB 0.913 64.089 63.200 -0.040 0.000 0.899 320 S HN 0.160 nan 8.310 nan 0.000 0.497 321 T N 4.799 119.356 114.554 0.004 0.000 3.174 321 T HA 0.272 4.624 4.350 0.004 0.000 0.252 321 T C 0.436 175.141 174.700 0.008 0.000 0.984 321 T CA -0.177 61.921 62.100 -0.003 0.000 1.113 321 T CB -0.211 68.655 68.868 -0.002 0.000 1.088 321 T HN 0.534 nan 8.240 nan 0.000 0.442 322 L N 2.125 123.358 121.223 0.017 0.000 2.473 322 L HA 0.271 4.614 4.340 0.004 0.000 0.268 322 L C 0.677 177.561 176.870 0.025 0.000 1.215 322 L CA -0.243 54.607 54.840 0.017 0.000 0.823 322 L CB 0.245 42.311 42.059 0.011 0.000 1.099 322 L HN 0.240 nan 8.230 nan 0.000 0.483 323 E N -0.191 120.021 120.200 0.020 0.000 2.392 323 E HA 0.055 4.408 4.350 0.004 0.000 0.256 323 E C 0.461 177.079 176.600 0.030 0.000 1.145 323 E CA 0.330 56.744 56.400 0.024 0.000 0.929 323 E CB 0.842 30.553 29.700 0.019 0.000 0.998 323 E HN 0.744 nan 8.360 nan 0.000 0.442 324 T N -2.329 112.246 114.554 0.035 0.000 2.985 324 T HA 0.292 4.644 4.350 0.004 0.000 0.254 324 T C 1.292 176.013 174.700 0.035 0.000 1.021 324 T CA 0.240 62.363 62.100 0.039 0.000 0.957 324 T CB 0.539 69.438 68.868 0.053 0.000 1.047 324 T HN 0.743 nan 8.240 nan 0.000 0.511 325 G N 0.677 109.495 108.800 0.031 0.000 2.234 325 G HA2 -0.249 3.713 3.960 0.004 0.000 0.235 325 G HA3 -0.249 3.713 3.960 0.004 0.000 0.235 325 G C 0.249 175.167 174.900 0.031 0.000 0.997 325 G CA -0.169 44.951 45.100 0.033 0.000 0.623 325 G HN 0.747 nan 8.290 nan 0.000 0.514 326 C N 1.683 121.000 119.300 0.029 0.000 2.398 326 C HA 0.868 5.330 4.460 0.004 0.000 0.364 326 C C 1.195 176.191 174.990 0.009 0.000 1.219 326 C CA 0.400 59.432 59.018 0.023 0.000 2.312 326 C CB 0.962 28.716 27.740 0.025 0.000 2.428 326 C HN 0.894 nan 8.230 nan 0.000 0.564 327 T N -1.176 113.378 114.554 -0.001 0.000 2.735 327 T HA 0.392 4.744 4.350 0.004 0.000 0.262 327 T C 0.441 175.094 174.700 -0.077 0.000 0.955 327 T CA -0.472 61.606 62.100 -0.036 0.000 1.022 327 T CB 0.781 69.634 68.868 -0.024 0.000 1.455 327 T HN 0.671 nan 8.240 nan 0.000 0.583 328 E N -0.380 119.703 120.200 -0.196 0.000 2.442 328 E HA 0.044 4.396 4.350 0.004 0.000 0.195 328 E C 1.001 177.455 176.600 -0.243 0.000 1.030 328 E CA 0.248 56.494 56.400 -0.257 0.000 0.869 328 E CB 0.032 29.506 29.700 -0.377 0.000 0.857 328 E HN 0.535 nan 8.360 nan 0.000 0.505 329 H N -0.516 118.560 119.070 0.010 0.000 2.755 329 H HA 0.394 4.952 4.556 0.004 0.000 0.273 329 H C 0.067 175.400 175.328 0.008 0.000 1.055 329 H CA 0.095 56.148 56.048 0.008 0.000 1.191 329 H CB 1.224 30.991 29.762 0.009 0.000 1.536 329 H HN 0.073 nan 8.280 nan 0.000 0.529 330 I N 0.377 121.004 120.570 0.094 0.000 2.743 330 I HA 0.202 4.374 4.170 0.004 0.000 0.292 330 I C -1.329 174.811 176.117 0.038 0.000 1.343 330 I CA -0.753 60.586 61.300 0.064 0.000 1.038 330 I CB 2.008 40.047 38.000 0.066 0.000 1.311 330 I HN 0.025 nan 8.210 nan 0.000 0.426 331 C N 7.819 127.138 119.300 0.031 0.000 2.303 331 C HA 0.580 5.042 4.460 0.004 0.000 0.326 331 C C 0.610 175.620 174.990 0.033 0.000 1.285 331 C CA -0.494 58.540 59.018 0.026 0.000 1.675 331 C CB 0.547 28.296 27.740 0.014 0.000 2.289 331 C HN 0.834 nan 8.230 nan 0.000 0.512 332 M N 5.103 124.727 119.600 0.040 0.000 2.771 332 M HA 0.214 4.696 4.480 0.004 0.000 0.341 332 M C 1.746 178.084 176.300 0.064 0.000 1.226 332 M CA -0.025 55.305 55.300 0.050 0.000 0.955 332 M CB 0.182 32.812 32.600 0.050 0.000 1.318 332 M HN 0.983 nan 8.290 nan 0.000 0.514 333 G N 1.256 110.092 108.800 0.061 0.000 2.485 333 G HA2 -0.228 3.734 3.960 0.004 0.000 0.221 333 G HA3 -0.228 3.734 3.960 0.004 0.000 0.221 333 G C 1.454 176.428 174.900 0.123 0.000 1.115 333 G CA 1.529 46.678 45.100 0.083 0.000 0.751 333 G HN 0.592 nan 8.290 nan 0.000 0.567 334 S N -0.322 115.445 115.700 0.111 0.000 2.577 334 S HA 0.361 4.833 4.470 0.004 0.000 0.219 334 S C 0.629 175.314 174.600 0.141 0.000 0.962 334 S CA -0.629 57.655 58.200 0.139 0.000 0.921 334 S CB 0.108 63.371 63.200 0.105 0.000 0.789 334 S HN 0.033 nan 8.310 nan 0.000 0.497 335 I N 2.447 123.092 120.570 0.123 0.000 2.471 335 I HA 0.215 4.387 4.170 0.004 0.000 0.286 335 I C 1.494 177.703 176.117 0.155 0.000 1.079 335 I CA -0.155 61.214 61.300 0.115 0.000 1.398 335 I CB 0.442 38.493 38.000 0.086 0.000 1.403 335 I HN 0.300 nan 8.210 nan 0.000 0.530 336 M N 7.133 126.832 119.600 0.163 0.000 2.108 336 M HA -0.154 4.328 4.480 0.004 0.000 0.261 336 M C 0.081 176.484 176.300 0.171 0.000 1.066 336 M CA 2.088 57.515 55.300 0.211 0.000 1.107 336 M CB 0.093 32.785 32.600 0.154 0.000 1.356 336 M HN 0.542 nan 8.290 nan 0.000 0.406 337 L N -2.393 118.898 121.223 0.114 0.000 2.409 337 L HA 0.542 4.885 4.340 0.004 0.000 0.262 337 L C -2.436 174.488 176.870 0.090 0.000 1.346 337 L CA -1.615 53.301 54.840 0.126 0.000 0.848 337 L CB -1.714 40.383 42.059 0.063 0.000 1.006 337 L HN -0.114 nan 8.230 nan 0.000 0.505 349 R N 0.265 120.763 120.500 -0.003 0.000 2.539 349 R HA 0.591 4.933 4.340 0.004 0.000 0.275 349 R C -0.427 175.884 176.300 0.019 0.000 1.077 349 R CA -0.221 55.885 56.100 0.009 0.000 1.097 349 R CB 1.117 31.423 30.300 0.010 0.000 1.018 349 R HN 0.833 nan 8.270 nan 0.000 0.483 350 T N 1.967 116.537 114.554 0.026 0.000 2.918 350 T HA 0.096 4.448 4.350 0.004 0.000 0.283 350 T C 1.382 176.110 174.700 0.047 0.000 1.001 350 T CA -0.763 61.355 62.100 0.030 0.000 1.041 350 T CB 1.252 70.136 68.868 0.026 0.000 1.028 350 T HN 0.500 nan 8.240 nan 0.000 0.511 351 K N 1.511 121.939 120.400 0.047 0.000 2.103 351 K HA -0.178 4.144 4.320 0.004 0.000 0.207 351 K C 1.446 178.093 176.600 0.079 0.000 1.048 351 K CA 1.829 58.154 56.287 0.064 0.000 0.930 351 K CB -0.309 32.215 32.500 0.040 0.000 0.716 351 K HN 0.695 nan 8.250 nan 0.000 0.444 352 D N 1.536 121.971 120.400 0.059 0.000 2.178 352 D HA -0.222 4.420 4.640 0.004 0.000 0.201 352 D C 1.672 178.022 176.300 0.083 0.000 0.980 352 D CA 1.233 55.273 54.000 0.067 0.000 0.842 352 D CB -0.237 40.589 40.800 0.043 0.000 0.948 352 D HN 0.498 nan 8.370 nan 0.000 0.472 353 Q N -0.488 119.353 119.800 0.069 0.000 2.331 353 Q HA 0.067 4.409 4.340 0.004 0.000 0.203 353 Q C 2.131 178.178 176.000 0.080 0.000 0.944 353 Q CA 0.054 55.894 55.803 0.062 0.000 0.892 353 Q CB 0.142 28.906 28.738 0.043 0.000 0.983 353 Q HN 0.161 nan 8.270 nan 0.000 0.482 354 L N -0.210 121.079 121.223 0.109 0.000 2.072 354 L HA -0.052 4.290 4.340 0.004 0.000 0.205 354 L C 1.877 178.857 176.870 0.182 0.000 1.079 354 L CA 1.482 56.410 54.840 0.147 0.000 0.752 354 L CB -0.491 41.669 42.059 0.168 0.000 0.906 354 L HN 0.115 nan 8.230 nan 0.000 0.436 355 F N 2.016 121.983 119.950 0.028 0.000 2.102 355 F HA -0.050 4.480 4.527 0.004 0.000 0.298 355 F C -0.553 175.252 175.800 0.008 0.000 1.105 355 F CA 1.347 59.343 58.000 -0.007 0.000 1.239 355 F CB -1.712 37.274 39.000 -0.024 0.000 0.991 355 F HN 0.176 nan 8.300 nan 0.000 0.474 356 P HA -0.197 nan 4.420 nan 0.000 0.218 356 P C 2.102 179.321 177.300 -0.135 0.000 1.148 356 P CA 1.738 64.740 63.100 -0.164 0.000 0.822 356 P CB -0.246 31.439 31.700 -0.025 0.000 0.784 357 L N -0.575 120.623 121.223 -0.042 0.000 2.056 357 L HA -0.110 4.233 4.340 0.004 0.000 0.207 357 L C 2.861 179.760 176.870 0.048 0.000 1.078 357 L CA 1.590 56.441 54.840 0.019 0.000 0.749 357 L CB -1.304 40.788 42.059 0.055 0.000 0.901 357 L HN -0.053 nan 8.230 nan 0.000 0.433 358 A N 0.289 123.109 122.820 0.000 0.000 1.877 358 A HA -0.253 4.069 4.320 0.004 0.000 0.216 358 A C 2.409 179.952 177.584 -0.068 0.000 1.186 358 A CA 1.977 54.022 52.037 0.014 0.000 0.620 358 A CB -0.480 18.367 19.000 -0.255 0.000 0.822 358 A HN 0.322 nan 8.150 nan 0.000 0.443 359 K N -0.189 119.989 120.400 -0.371 0.000 2.032 359 K HA -0.230 4.092 4.320 0.004 0.000 0.209 359 K C 1.968 178.521 176.600 -0.079 0.000 1.048 359 K CA 1.858 57.938 56.287 -0.344 0.000 0.927 359 K CB -0.244 31.889 32.500 -0.612 0.000 0.712 359 K HN 0.620 nan 8.250 nan 0.000 0.441 360 E N -0.316 119.859 120.200 -0.042 0.000 2.049 360 E HA -0.232 4.120 4.350 0.004 0.000 0.198 360 E C 1.887 178.550 176.600 0.106 0.000 1.007 360 E CA 1.709 58.131 56.400 0.037 0.000 0.809 360 E CB -0.283 29.442 29.700 0.041 0.000 0.749 360 E HN 0.328 nan 8.360 nan 0.000 0.450 361 F N 1.480 121.445 119.950 0.025 0.000 2.046 361 F HA -0.217 4.312 4.527 0.004 0.000 0.297 361 F C 1.982 177.843 175.800 0.103 0.000 1.123 361 F CA 1.493 59.540 58.000 0.078 0.000 1.199 361 F CB -0.441 38.621 39.000 0.104 0.000 0.972 361 F HN -0.072 nan 8.300 nan 0.000 0.474 362 L N 0.020 121.184 121.223 -0.098 0.000 2.079 362 L HA -0.237 4.106 4.340 0.004 0.000 0.210 362 L C 2.149 179.010 176.870 -0.015 0.000 1.081 362 L CA 1.504 56.293 54.840 -0.086 0.000 0.752 362 L CB -0.916 41.215 42.059 0.121 0.000 0.896 362 L HN 0.112 nan 8.230 nan 0.000 0.433 363 D N -0.385 120.053 120.400 0.064 0.000 2.144 363 D HA -0.181 4.461 4.640 0.004 0.000 0.199 363 D C 2.315 178.644 176.300 0.048 0.000 0.984 363 D CA 1.030 55.143 54.000 0.188 0.000 0.834 363 D CB -0.075 40.928 40.800 0.339 0.000 0.955 363 D HN 0.389 nan 8.370 nan 0.000 0.465 364 Q N -0.766 118.987 119.800 -0.078 0.000 1.990 364 Q HA -0.173 4.169 4.340 0.004 0.000 0.200 364 Q C 2.053 177.831 176.000 -0.371 0.000 0.980 364 Q CA 1.085 56.793 55.803 -0.158 0.000 0.832 364 Q CB -0.321 28.373 28.738 -0.073 0.000 0.897 364 Q HN 0.343 nan 8.270 nan 0.000 0.427 365 Y N 0.315 120.148 120.300 -0.778 0.000 2.040 365 Y HA -0.367 4.185 4.550 0.004 0.000 0.275 365 Y C 1.892 177.297 175.900 -0.825 0.000 1.171 365 Y CA 1.913 59.261 58.100 -1.253 0.000 1.123 365 Y CB -0.666 37.031 38.460 -1.271 0.000 0.963 365 Y HN 0.140 nan 8.280 nan 0.000 0.493 366 Y N -0.705 119.198 120.300 -0.662 0.000 2.224 366 Y HA -0.235 4.318 4.550 0.004 0.000 0.289 366 Y C 3.121 178.781 175.900 -0.401 0.000 1.146 366 Y CA 1.901 59.637 58.100 -0.607 0.000 1.182 366 Y CB -0.830 37.179 38.460 -0.751 0.000 0.983 366 Y HN 0.236 nan 8.280 nan 0.000 0.524 367 S N -0.649 114.963 115.700 -0.147 0.000 2.383 367 S HA -0.196 4.276 4.470 0.004 0.000 0.227 367 S C 2.343 176.819 174.600 -0.207 0.000 1.026 367 S CA 1.415 59.543 58.200 -0.120 0.000 0.981 367 S CB -0.607 62.465 63.200 -0.212 0.000 0.818 367 S HN 0.615 nan 8.310 nan 0.000 0.472 368 S N 2.171 117.680 115.700 -0.319 0.000 2.383 368 S HA -0.064 4.408 4.470 0.004 0.000 0.227 368 S C 1.758 176.196 174.600 -0.271 0.000 1.026 368 S CA 1.141 59.195 58.200 -0.242 0.000 0.981 368 S CB -1.001 62.082 63.200 -0.195 0.000 0.818 368 S HN 0.792 nan 8.310 nan 0.000 0.472 369 I N -1.744 118.547 120.570 -0.466 0.000 3.735 369 I HA 0.338 4.511 4.170 0.004 0.000 0.310 369 I C -0.110 175.876 176.117 -0.217 0.000 1.270 369 I CA -0.351 60.719 61.300 -0.383 0.000 1.207 369 I CB -0.810 36.828 38.000 -0.604 0.000 1.013 369 I HN 0.033 nan 8.210 nan 0.000 0.452 370 K N 2.260 122.564 120.400 -0.160 0.000 3.419 370 K HA -0.138 4.184 4.320 0.004 0.000 0.272 370 K C -0.203 176.387 176.600 -0.016 0.000 0.973 370 K CA 0.255 56.503 56.287 -0.064 0.000 0.749 370 K CB -0.897 31.573 32.500 -0.051 0.000 1.403 370 K HN 0.497 nan 8.250 nan 0.000 0.456 371 R N 0.373 120.890 120.500 0.029 0.000 2.548 371 R HA 0.103 4.445 4.340 0.004 0.000 0.449 371 R C -0.421 175.992 176.300 0.188 0.000 0.928 371 R CA -0.443 55.725 56.100 0.113 0.000 1.107 371 R CB -0.019 30.372 30.300 0.152 0.000 1.557 371 R HN 0.224 nan 8.270 nan 0.000 0.584 372 F N 1.394 121.355 119.950 0.018 0.000 2.578 372 F HA 0.278 4.807 4.527 0.004 0.000 0.376 372 F C 1.510 177.398 175.800 0.145 0.000 1.085 372 F CA 2.019 60.055 58.000 0.061 0.000 1.260 372 F CB 0.707 39.708 39.000 0.001 0.000 1.095 372 F HN 0.543 nan 8.300 nan 0.000 0.573 373 G N 2.978 111.586 108.800 -0.319 0.000 2.245 373 G HA2 -0.326 3.636 3.960 0.004 0.000 0.264 373 G HA3 -0.326 3.636 3.960 0.004 0.000 0.264 373 G C 0.502 175.287 174.900 -0.191 0.000 0.985 373 G CA 0.448 45.326 45.100 -0.371 0.000 0.625 373 G HN 1.240 nan 8.290 nan 0.000 0.536 374 S N -0.117 115.542 115.700 -0.068 0.000 2.592 374 S HA 0.320 4.793 4.470 0.004 0.000 0.256 374 S C 1.418 175.954 174.600 -0.105 0.000 1.369 374 S CA 0.904 59.077 58.200 -0.045 0.000 0.984 374 S CB 1.215 64.434 63.200 0.032 0.000 0.919 374 S HN 0.492 nan 8.310 nan 0.000 0.576 375 K N 0.435 120.792 120.400 -0.071 0.000 2.057 375 K HA -0.065 4.257 4.320 0.004 0.000 0.206 375 K C 2.374 178.919 176.600 -0.091 0.000 1.050 375 K CA 1.112 57.346 56.287 -0.088 0.000 0.935 375 K CB -0.913 31.556 32.500 -0.051 0.000 0.715 375 K HN 0.760 nan 8.250 nan 0.000 0.439 376 A N 1.009 123.810 122.820 -0.032 0.000 1.948 376 A HA -0.246 4.076 4.320 0.004 0.000 0.220 376 A C 2.006 179.495 177.584 -0.159 0.000 1.177 376 A CA 2.059 54.105 52.037 0.016 0.000 0.636 376 A CB -0.904 18.197 19.000 0.169 0.000 0.815 376 A HN 0.539 nan 8.150 nan 0.000 0.449 377 H N -1.198 117.523 119.070 -0.581 0.000 2.326 377 H HA -0.024 4.534 4.556 0.004 0.000 0.301 377 H C 1.842 176.793 175.328 -0.630 0.000 1.081 377 H CA 2.161 57.474 56.048 -1.224 0.000 1.334 377 H CB -0.392 28.739 29.762 -1.051 0.000 1.385 377 H HN 0.306 nan 8.280 nan 0.000 0.504 378 M N 0.692 119.999 119.600 -0.488 0.000 2.080 378 M HA -0.133 4.349 4.480 0.004 0.000 0.260 378 M C 1.651 177.806 176.300 -0.242 0.000 1.068 378 M CA 1.709 56.755 55.300 -0.424 0.000 1.109 378 M CB -0.450 31.965 32.600 -0.310 0.000 1.342 378 M HN 0.276 nan 8.290 nan 0.000 0.405 379 D N -1.167 119.134 120.400 -0.165 0.000 2.178 379 D HA -0.163 4.479 4.640 0.004 0.000 0.201 379 D C 2.093 178.358 176.300 -0.058 0.000 0.980 379 D CA 0.933 54.880 54.000 -0.090 0.000 0.842 379 D CB -0.325 40.443 40.800 -0.053 0.000 0.948 379 D HN 0.172 nan 8.370 nan 0.000 0.472 380 R N 1.020 121.483 120.500 -0.062 0.000 2.081 380 R HA -0.022 4.320 4.340 0.004 0.000 0.235 380 R C 2.323 178.630 176.300 0.012 0.000 1.131 380 R CA 0.904 57.012 56.100 0.014 0.000 0.960 380 R CB -0.853 29.498 30.300 0.086 0.000 0.856 380 R HN 0.180 nan 8.270 nan 0.000 0.436 381 L N 0.142 121.346 121.223 -0.032 0.000 2.046 381 L HA -0.135 4.208 4.340 0.004 0.000 0.208 381 L C 2.541 179.453 176.870 0.070 0.000 1.077 381 L CA 1.951 56.812 54.840 0.036 0.000 0.747 381 L CB -0.561 41.475 42.059 -0.039 0.000 0.896 381 L HN 0.405 nan 8.230 nan 0.000 0.432 382 E N 0.355 120.545 120.200 -0.017 0.000 2.051 382 E HA -0.291 4.061 4.350 0.004 0.000 0.192 382 E C 2.114 178.692 176.600 -0.036 0.000 0.991 382 E CA 1.457 57.833 56.400 -0.041 0.000 0.799 382 E CB 0.035 29.699 29.700 -0.061 0.000 0.748 382 E HN 0.414 nan 8.360 nan 0.000 0.449 383 E N -0.234 119.957 120.200 -0.014 0.000 2.077 383 E HA -0.168 4.185 4.350 0.004 0.000 0.193 383 E C 2.101 178.704 176.600 0.005 0.000 0.989 383 E CA 1.293 57.693 56.400 -0.000 0.000 0.800 383 E CB 0.171 29.884 29.700 0.022 0.000 0.746 383 E HN 0.181 nan 8.360 nan 0.000 0.452 384 V N 1.467 121.387 119.914 0.009 0.000 2.307 384 V HA -0.244 3.879 4.120 0.004 0.000 0.245 384 V C 2.294 178.369 176.094 -0.032 0.000 1.045 384 V CA 1.989 64.267 62.300 -0.037 0.000 1.024 384 V CB -0.796 30.935 31.823 -0.153 0.000 0.651 384 V HN 0.357 nan 8.190 nan 0.000 0.449 385 N N 0.476 119.161 118.700 -0.025 0.000 2.069 385 N HA -0.210 4.532 4.740 0.004 0.000 0.191 385 N C 1.815 177.178 175.510 -0.245 0.000 1.031 385 N CA 1.720 54.551 53.050 -0.365 0.000 0.852 385 N CB -0.178 37.880 38.487 -0.715 0.000 1.018 385 N HN 0.388 nan 8.380 nan 0.000 0.423 386 K N 0.218 120.529 120.400 -0.148 0.000 2.057 386 K HA -0.172 4.150 4.320 0.004 0.000 0.207 386 K C 1.966 178.536 176.600 -0.051 0.000 1.049 386 K CA 1.223 57.451 56.287 -0.098 0.000 0.931 386 K CB -0.252 32.208 32.500 -0.066 0.000 0.714 386 K HN 0.440 nan 8.250 nan 0.000 0.440 387 E N 1.042 121.234 120.200 -0.014 0.000 2.085 387 E HA -0.176 4.176 4.350 0.004 0.000 0.194 387 E C 2.052 178.681 176.600 0.048 0.000 0.994 387 E CA 0.917 57.338 56.400 0.035 0.000 0.801 387 E CB -0.007 29.746 29.700 0.088 0.000 0.743 387 E HN 0.232 nan 8.360 nan 0.000 0.453 388 I N 0.658 121.254 120.570 0.043 0.000 2.179 388 I HA -0.246 3.926 4.170 0.004 0.000 0.242 388 I C 2.534 178.658 176.117 0.012 0.000 1.088 388 I CA 1.327 62.666 61.300 0.066 0.000 1.357 388 I CB -0.205 37.841 38.000 0.078 0.000 1.051 388 I HN 0.139 nan 8.210 nan 0.000 0.409 389 E N 1.014 121.187 120.200 -0.044 0.000 2.153 389 E HA -0.205 4.147 4.350 0.004 0.000 0.194 389 E C 2.096 178.680 176.600 -0.027 0.000 0.988 389 E CA 1.840 58.209 56.400 -0.052 0.000 0.811 389 E CB -0.031 29.613 29.700 -0.093 0.000 0.746 389 E HN 0.535 nan 8.360 nan 0.000 0.466 390 S N -2.041 113.650 115.700 -0.016 0.000 2.475 390 S HA -0.017 4.455 4.470 0.004 0.000 0.224 390 S C 1.921 176.523 174.600 0.004 0.000 1.042 390 S CA 0.728 58.923 58.200 -0.007 0.000 0.935 390 S CB -0.129 63.066 63.200 -0.008 0.000 0.801 390 S HN 0.321 nan 8.310 nan 0.000 0.509 391 T N -2.799 111.765 114.554 0.017 0.000 3.010 391 T HA 0.398 4.750 4.350 0.004 0.000 0.257 391 T C 0.870 175.584 174.700 0.025 0.000 1.020 391 T CA 0.590 62.703 62.100 0.021 0.000 0.938 391 T CB -0.067 68.820 68.868 0.031 0.000 1.049 391 T HN 0.311 nan 8.240 nan 0.000 0.522 392 S N -0.441 115.279 115.700 0.034 0.000 2.524 392 S HA -0.176 4.297 4.470 0.004 0.000 0.254 392 S C 0.452 175.093 174.600 0.070 0.000 1.258 392 S CA 1.655 59.879 58.200 0.040 0.000 1.448 392 S CB -1.889 61.323 63.200 0.020 0.000 1.806 392 S HN 0.959 nan 8.310 nan 0.000 0.630 393 T N -0.480 114.124 114.554 0.083 0.000 2.604 393 T HA 0.753 5.105 4.350 0.004 0.000 0.267 393 T C -1.910 172.925 174.700 0.226 0.000 0.923 393 T CA 0.083 62.247 62.100 0.106 0.000 1.077 393 T CB 1.578 70.437 68.868 -0.015 0.000 1.392 393 T HN 0.786 nan 8.240 nan 0.000 0.531 394 Y N -0.547 119.759 120.300 0.011 0.000 2.620 394 Y HA 0.685 5.237 4.550 0.004 0.000 0.331 394 Y C -1.536 174.382 175.900 0.030 0.000 1.173 394 Y CA -1.271 56.848 58.100 0.032 0.000 1.076 394 Y CB 0.841 39.340 38.460 0.066 0.000 1.336 394 Y HN 0.342 nan 8.280 nan 0.000 0.459 395 Q N 3.435 123.298 119.800 0.104 0.000 2.257 395 Q HA 0.479 4.821 4.340 0.004 0.000 0.255 395 Q C -0.666 175.408 176.000 0.124 0.000 0.920 395 Q CA -0.669 55.150 55.803 0.028 0.000 0.927 395 Q CB 2.471 31.239 28.738 0.051 0.000 1.229 395 Q HN 0.834 nan 8.270 nan 0.000 0.433 396 L N 1.851 123.112 121.223 0.063 0.000 2.417 396 L HA 0.275 4.617 4.340 0.004 0.000 0.268 396 L C 0.758 177.677 176.870 0.081 0.000 1.158 396 L CA -0.252 54.666 54.840 0.129 0.000 0.819 396 L CB 0.478 42.594 42.059 0.095 0.000 1.112 396 L HN 0.300 nan 8.230 nan 0.000 0.458 397 K N 1.170 121.610 120.400 0.067 0.000 2.202 397 K HA 0.051 4.373 4.320 0.004 0.000 0.264 397 K C 0.276 176.867 176.600 -0.014 0.000 1.010 397 K CA -0.724 55.574 56.287 0.019 0.000 0.940 397 K CB 0.814 33.310 32.500 -0.007 0.000 0.983 397 K HN 0.456 nan 8.250 nan 0.000 0.475 398 D N 0.774 121.165 120.400 -0.014 0.000 2.133 398 D HA -0.197 4.445 4.640 0.004 0.000 0.195 398 D C 1.832 178.116 176.300 -0.026 0.000 0.997 398 D CA 2.099 56.084 54.000 -0.025 0.000 0.840 398 D CB -0.440 40.349 40.800 -0.017 0.000 0.947 398 D HN 0.745 nan 8.370 nan 0.000 0.452 399 T N -0.950 113.585 114.554 -0.032 0.000 2.746 399 T HA -0.150 4.202 4.350 0.004 0.000 0.267 399 T C 1.747 176.405 174.700 -0.070 0.000 1.039 399 T CA 1.196 63.288 62.100 -0.014 0.000 1.142 399 T CB -0.420 68.450 68.868 0.004 0.000 0.866 399 T HN 0.272 nan 8.240 nan 0.000 0.444 400 E N 0.851 120.912 120.200 -0.232 0.000 2.152 400 E HA 0.044 4.396 4.350 0.004 0.000 0.192 400 E C 2.108 178.809 176.600 0.168 0.000 0.983 400 E CA 0.657 56.946 56.400 -0.185 0.000 0.818 400 E CB -0.270 29.366 29.700 -0.107 0.000 0.758 400 E HN 0.299 nan 8.360 nan 0.000 0.467 401 L N 1.125 122.374 121.223 0.042 0.000 2.056 401 L HA -0.129 4.213 4.340 0.004 0.000 0.207 401 L C 2.068 178.929 176.870 -0.015 0.000 1.078 401 L CA 1.459 56.276 54.840 -0.039 0.000 0.749 401 L CB -0.133 41.854 42.059 -0.119 0.000 0.901 401 L HN 0.085 nan 8.230 nan 0.000 0.433 402 I N -1.808 118.779 120.570 0.027 0.000 2.226 402 I HA -0.331 3.842 4.170 0.004 0.000 0.245 402 I C 2.382 178.598 176.117 0.164 0.000 1.100 402 I CA 1.604 62.932 61.300 0.047 0.000 1.374 402 I CB -0.559 37.466 38.000 0.042 0.000 1.057 402 I HN 0.326 nan 8.210 nan 0.000 0.413 403 Y N 1.854 122.253 120.300 0.166 0.000 2.145 403 Y HA -0.191 4.362 4.550 0.004 0.000 0.286 403 Y C 2.409 178.539 175.900 0.384 0.000 1.145 403 Y CA 1.671 59.963 58.100 0.320 0.000 1.148 403 Y CB -0.820 37.859 38.460 0.366 0.000 0.981 403 Y HN 0.074 nan 8.280 nan 0.000 0.507 404 G N -0.086 108.914 108.800 0.332 0.000 2.421 404 G HA2 -0.272 3.691 3.960 0.004 0.000 0.216 404 G HA3 -0.272 3.691 3.960 0.004 0.000 0.216 404 G C 1.836 176.708 174.900 -0.046 0.000 1.171 404 G CA 1.114 46.305 45.100 0.151 0.000 0.775 404 G HN 0.634 nan 8.290 nan 0.000 0.543 405 A N 0.967 123.750 122.820 -0.061 0.000 1.883 405 A HA -0.067 4.255 4.320 0.004 0.000 0.217 405 A C 2.309 179.911 177.584 0.030 0.000 1.186 405 A CA 2.086 54.072 52.037 -0.084 0.000 0.624 405 A CB -0.424 18.543 19.000 -0.055 0.000 0.822 405 A HN 0.386 nan 8.150 nan 0.000 0.444 406 K N -1.262 119.202 120.400 0.105 0.000 2.097 406 K HA -0.146 4.176 4.320 0.004 0.000 0.206 406 K C 1.957 178.588 176.600 0.051 0.000 1.049 406 K CA 1.424 57.847 56.287 0.227 0.000 0.933 406 K CB -0.314 32.349 32.500 0.271 0.000 0.717 406 K HN 0.641 nan 8.250 nan 0.000 0.442 407 H N -0.277 118.707 119.070 -0.144 0.000 2.436 407 H HA 0.055 4.613 4.556 0.004 0.000 0.294 407 H C 2.078 177.254 175.328 -0.254 0.000 1.048 407 H CA 1.034 56.884 56.048 -0.329 0.000 1.353 407 H CB 0.214 29.702 29.762 -0.457 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.536 408 A N 1.180 123.885 122.820 -0.191 0.000 1.902 408 A HA -0.193 4.130 4.320 0.004 0.000 0.217 408 A C 2.213 179.738 177.584 -0.099 0.000 1.181 408 A CA 1.283 53.087 52.037 -0.389 0.000 0.623 408 A CB -0.847 17.530 19.000 -1.037 0.000 0.818 408 A HN 0.503 nan 8.150 nan 0.000 0.443 409 W N 0.928 122.162 121.300 -0.111 0.000 2.379 409 W HA -0.105 4.558 4.660 0.004 0.000 0.307 409 W C 2.327 178.786 176.519 -0.100 0.000 1.200 409 W CA 1.470 58.830 57.345 0.024 0.000 1.297 409 W CB -0.729 28.753 29.460 0.038 0.000 1.140 409 W HN 0.365 nan 8.180 nan 0.000 0.507 410 R N 0.381 120.753 120.500 -0.212 0.000 2.127 410 R HA -0.183 4.160 4.340 0.004 0.000 0.238 410 R C 1.406 177.487 176.300 -0.365 0.000 1.134 410 R CA 1.805 57.526 56.100 -0.631 0.000 0.975 410 R CB -0.484 28.972 30.300 -1.407 0.000 0.865 410 R HN 0.106 nan 8.270 nan 0.000 0.447 411 N N 0.106 118.674 118.700 -0.218 0.000 2.336 411 N HA 0.034 4.777 4.740 0.004 0.000 0.189 411 N C -0.466 174.993 175.510 -0.085 0.000 1.113 411 N CA 0.528 53.488 53.050 -0.151 0.000 0.858 411 N CB 0.745 39.157 38.487 -0.125 0.000 0.970 411 N HN 0.138 nan 8.380 nan 0.000 0.471 412 A N 1.184 124.004 122.820 0.001 0.000 2.545 412 A HA 0.176 4.499 4.320 0.004 0.000 0.297 412 A C 1.387 178.968 177.584 -0.004 0.000 1.340 412 A CA -0.278 51.772 52.037 0.022 0.000 1.016 412 A CB -0.199 18.878 19.000 0.128 0.000 1.122 412 A HN 0.265 nan 8.150 nan 0.000 0.537 413 S N 2.566 118.223 115.700 -0.071 0.000 2.469 413 S HA -0.145 4.327 4.470 0.004 0.000 0.238 413 S C 1.442 176.012 174.600 -0.049 0.000 0.998 413 S CA 1.052 59.216 58.200 -0.060 0.000 0.957 413 S CB -0.191 62.937 63.200 -0.120 0.000 0.764 413 S HN 0.758 nan 8.310 nan 0.000 0.514 414 R N -0.518 119.923 120.500 -0.098 0.000 2.317 414 R HA 0.267 4.609 4.340 0.004 0.000 0.208 414 R C 0.086 176.406 176.300 0.034 0.000 0.914 414 R CA -0.028 56.025 56.100 -0.077 0.000 1.060 414 R CB -0.059 30.007 30.300 -0.389 0.000 1.015 414 R HN 0.404 nan 8.270 nan 0.000 0.498 415 C N 0.717 120.033 119.300 0.026 0.000 2.303 415 C HA 0.198 4.660 4.460 0.004 0.000 0.341 415 C C 1.915 176.890 174.990 -0.024 0.000 1.244 415 C CA -0.621 58.439 59.018 0.070 0.000 1.765 415 C CB 0.537 28.393 27.740 0.194 0.000 2.379 415 C HN 0.262 nan 8.230 nan 0.000 0.530 416 V N 5.880 125.725 119.914 -0.114 0.000 3.306 416 V HA 0.187 4.309 4.120 0.004 0.000 0.264 416 V C 1.752 177.890 176.094 0.072 0.000 1.149 416 V CA 2.114 64.228 62.300 -0.310 0.000 1.143 416 V CB -0.103 31.561 31.823 -0.266 0.000 0.767 416 V HN 1.057 nan 8.190 nan 0.000 0.476 417 G N -0.692 108.189 108.800 0.134 0.000 3.609 417 G HA2 0.091 4.053 3.960 0.004 0.000 0.280 417 G HA3 0.091 4.053 3.960 0.004 0.000 0.280 417 G C 1.137 176.106 174.900 0.115 0.000 1.155 417 G CA -0.378 44.817 45.100 0.158 0.000 0.876 417 G HN 0.415 nan 8.290 nan 0.000 0.535 418 R N -0.120 120.405 120.500 0.041 0.000 2.328 418 R HA 0.104 4.446 4.340 0.004 0.000 0.207 418 R C 2.055 177.891 176.300 -0.773 0.000 1.056 418 R CA 0.156 56.027 56.100 -0.381 0.000 1.016 418 R CB -0.140 30.037 30.300 -0.204 0.000 0.872 418 R HN 0.465 nan 8.270 nan 0.000 0.471 419 I N 1.069 121.257 120.570 -0.638 0.000 2.423 419 I HA -0.291 3.881 4.170 0.004 0.000 0.254 419 I C 1.221 177.140 176.117 -0.329 0.000 1.151 419 I CA 1.481 62.484 61.300 -0.494 0.000 1.421 419 I CB 0.132 38.075 38.000 -0.095 0.000 1.079 419 I HN 0.264 nan 8.210 nan 0.000 0.431 420 Q N 0.476 120.064 119.800 -0.353 0.000 2.360 420 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 420 Q C 1.684 177.181 176.000 -0.839 0.000 0.915 420 Q CA 0.487 56.073 55.803 -0.362 0.000 0.943 420 Q CB -0.212 28.479 28.738 -0.078 0.000 1.064 420 Q HN 0.791 nan 8.270 nan 0.000 0.511 421 W N 1.701 122.187 121.300 -1.356 0.000 2.290 421 W HA -0.300 4.362 4.660 0.004 0.000 0.311 421 W C 1.424 177.496 176.519 -0.745 0.000 1.238 421 W CA 1.735 58.059 57.345 -1.701 0.000 1.255 421 W CB -1.240 27.474 29.460 -1.244 0.000 1.145 421 W HN 0.174 nan 8.180 nan 0.000 0.506 422 S N 0.880 115.568 115.700 -1.688 0.000 2.428 422 S HA -0.050 4.423 4.470 0.004 0.000 0.230 422 S C 0.959 175.213 174.600 -0.576 0.000 1.014 422 S CA 0.664 58.012 58.200 -1.420 0.000 0.957 422 S CB -0.496 61.809 63.200 -1.492 0.000 0.784 422 S HN 0.268 nan 8.310 nan 0.000 0.499 423 K N 1.482 121.651 120.400 -0.385 0.000 2.180 423 K HA 0.440 4.762 4.320 0.004 0.000 0.250 423 K C -1.256 175.384 176.600 0.066 0.000 1.135 423 K CA -0.271 55.944 56.287 -0.119 0.000 1.037 423 K CB 0.441 32.911 32.500 -0.049 0.000 1.624 423 K HN 0.246 nan 8.250 nan 0.000 0.382 424 L N 1.790 123.046 121.223 0.055 0.000 2.409 424 L HA 0.284 4.626 4.340 0.004 0.000 0.272 424 L C -1.186 175.662 176.870 -0.038 0.000 0.980 424 L CA -0.608 54.304 54.840 0.120 0.000 0.826 424 L CB 1.900 44.114 42.059 0.257 0.000 1.268 424 L HN 0.247 nan 8.230 nan 0.000 0.407 425 Q N 3.214 122.949 119.800 -0.108 0.000 2.314 425 Q HA 0.511 4.853 4.340 0.004 0.000 0.257 425 Q C -1.477 174.169 176.000 -0.590 0.000 0.975 425 Q CA -0.093 55.484 55.803 -0.376 0.000 0.933 425 Q CB 1.090 29.558 28.738 -0.450 0.000 1.195 425 Q HN 0.546 nan 8.270 nan 0.000 0.426 426 V N 5.998 125.579 119.914 -0.554 0.000 2.370 426 V HA 0.401 4.523 4.120 0.004 0.000 0.279 426 V C -0.649 175.077 176.094 -0.613 0.000 1.029 426 V CA -0.526 61.493 62.300 -0.469 0.000 0.870 426 V CB 0.422 32.099 31.823 -0.243 0.000 0.984 426 V HN 0.618 nan 8.190 nan 0.000 0.451 427 F N 2.531 122.353 119.950 -0.214 0.000 2.385 427 F HA 0.357 4.886 4.527 0.004 0.000 0.360 427 F C 0.546 176.191 175.800 -0.259 0.000 1.122 427 F CA -1.122 56.752 58.000 -0.209 0.000 1.090 427 F CB 1.064 39.949 39.000 -0.192 0.000 1.150 427 F HN 0.421 nan 8.300 nan 0.000 0.472 428 D N 3.434 123.805 120.400 -0.048 0.000 2.383 428 D HA 0.268 4.910 4.640 0.004 0.000 0.245 428 D C 0.332 176.475 176.300 -0.263 0.000 1.263 428 D CA 0.217 54.124 54.000 -0.155 0.000 0.936 428 D CB 0.854 41.605 40.800 -0.083 0.000 1.053 428 D HN 0.609 nan 8.370 nan 0.000 0.507 429 A N 4.510 126.988 122.820 -0.571 0.000 2.684 429 A HA 0.139 4.461 4.320 0.004 0.000 0.288 429 A C 1.611 178.902 177.584 -0.488 0.000 1.337 429 A CA -0.370 51.075 52.037 -0.987 0.000 0.946 429 A CB -0.052 17.825 19.000 -1.872 0.000 1.093 429 A HN 0.493 nan 8.150 nan 0.000 0.543 430 R N 0.314 120.662 120.500 -0.253 0.000 2.323 430 R HA -0.053 4.289 4.340 0.004 0.000 0.198 430 R C 0.481 176.740 176.300 -0.067 0.000 0.988 430 R CA 1.123 57.140 56.100 -0.138 0.000 1.041 430 R CB 0.085 30.349 30.300 -0.060 0.000 0.926 430 R HN 0.671 nan 8.270 nan 0.000 0.476 431 D N -1.152 119.246 120.400 -0.004 0.000 2.349 431 D HA -0.041 4.601 4.640 0.004 0.000 0.214 431 D C 0.314 176.711 176.300 0.162 0.000 1.063 431 D CA -0.354 53.695 54.000 0.082 0.000 0.847 431 D CB -0.389 40.479 40.800 0.113 0.000 0.933 431 D HN -0.022 nan 8.370 nan 0.000 0.513 432 C N 1.360 120.768 119.300 0.180 0.000 2.644 432 C HA 0.481 4.943 4.460 0.004 0.000 0.417 432 C C 1.796 176.998 174.990 0.353 0.000 1.304 432 C CA 0.816 60.041 59.018 0.345 0.000 2.035 432 C CB -0.021 27.992 27.740 0.454 0.000 2.673 432 C HN 0.567 nan 8.230 nan 0.000 0.602 433 T N 0.500 115.289 114.554 0.391 0.000 3.009 433 T HA 0.271 4.624 4.350 0.004 0.000 0.267 433 T C 0.277 175.157 174.700 0.300 0.000 0.942 433 T CA 0.609 62.951 62.100 0.404 0.000 0.883 433 T CB -0.144 68.876 68.868 0.253 0.000 1.192 433 T HN 0.934 nan 8.240 nan 0.000 0.524 434 T N -1.918 112.797 114.554 0.269 0.000 2.883 434 T HA 0.803 5.155 4.350 0.004 0.000 0.296 434 T C 1.425 176.222 174.700 0.162 0.000 1.117 434 T CA -0.190 62.014 62.100 0.174 0.000 1.006 434 T CB 1.415 70.395 68.868 0.187 0.000 1.191 434 T HN 0.087 nan 8.240 nan 0.000 0.508 435 A N 0.286 123.180 122.820 0.122 0.000 1.908 435 A HA -0.070 4.252 4.320 0.004 0.000 0.218 435 A C 1.989 179.538 177.584 -0.059 0.000 1.181 435 A CA 2.041 54.123 52.037 0.075 0.000 0.627 435 A CB -1.557 17.567 19.000 0.206 0.000 0.818 435 A HN 1.015 nan 8.150 nan 0.000 0.445 436 H N -0.756 118.348 119.070 0.056 0.000 2.387 436 H HA -0.034 4.525 4.556 0.004 0.000 0.299 436 H C 2.369 177.689 175.328 -0.015 0.000 1.099 436 H CA 1.624 57.633 56.048 -0.065 0.000 1.315 436 H CB -0.323 29.516 29.762 0.129 0.000 1.380 436 H HN 0.493 nan 8.280 nan 0.000 0.513 437 G N 0.005 108.930 108.800 0.209 0.000 2.418 437 G HA2 -0.274 3.689 3.960 0.004 0.000 0.217 437 G HA3 -0.274 3.689 3.960 0.004 0.000 0.217 437 G C 1.590 176.672 174.900 0.303 0.000 1.158 437 G CA 1.072 46.312 45.100 0.233 0.000 0.771 437 G HN 0.309 nan 8.290 nan 0.000 0.545 438 M N -0.608 119.113 119.600 0.202 0.000 2.175 438 M HA 0.103 4.585 4.480 0.004 0.000 0.264 438 M C 2.253 178.625 176.300 0.120 0.000 1.063 438 M CA 0.960 56.345 55.300 0.141 0.000 1.119 438 M CB -0.314 32.120 32.600 -0.277 0.000 1.377 438 M HN 0.295 nan 8.290 nan 0.000 0.415 439 F N 1.209 120.989 119.950 -0.284 0.000 2.134 439 F HA -0.265 4.264 4.527 0.004 0.000 0.299 439 F C 2.117 177.822 175.800 -0.158 0.000 1.097 439 F CA 1.812 59.572 58.000 -0.400 0.000 1.264 439 F CB -0.160 38.258 39.000 -0.969 0.000 1.001 439 F HN 0.154 nan 8.300 nan 0.000 0.479 440 N N -0.570 118.035 118.700 -0.158 0.000 2.142 440 N HA -0.232 4.511 4.740 0.004 0.000 0.186 440 N C 1.795 177.178 175.510 -0.212 0.000 1.023 440 N CA 1.819 54.722 53.050 -0.245 0.000 0.852 440 N CB -0.641 37.754 38.487 -0.153 0.000 0.998 440 N HN 0.458 nan 8.380 nan 0.000 0.424 441 Y N 0.407 120.680 120.300 -0.045 0.000 2.165 441 Y HA -0.085 4.468 4.550 0.004 0.000 0.286 441 Y C 2.123 177.992 175.900 -0.052 0.000 1.155 441 Y CA 1.080 59.171 58.100 -0.015 0.000 1.164 441 Y CB -0.048 38.519 38.460 0.178 0.000 0.978 441 Y HN 0.126 nan 8.280 nan 0.000 0.513 442 I N -1.621 119.032 120.570 0.138 0.000 2.315 442 I HA -0.334 3.839 4.170 0.004 0.000 0.248 442 I C 2.260 178.297 176.117 -0.133 0.000 1.117 442 I CA 0.765 62.073 61.300 0.013 0.000 1.404 442 I CB -0.511 37.486 38.000 -0.004 0.000 1.071 442 I HN 0.332 nan 8.210 nan 0.000 0.419 443 C N 0.979 120.096 119.300 -0.305 0.000 2.429 443 C HA -0.135 4.328 4.460 0.004 0.000 0.277 443 C C 2.605 177.491 174.990 -0.173 0.000 1.262 443 C CA 0.857 59.685 59.018 -0.318 0.000 1.733 443 C CB -1.382 26.056 27.740 -0.504 0.000 2.010 443 C HN 0.557 nan 8.230 nan 0.000 0.483 444 N N -0.125 118.468 118.700 -0.179 0.000 2.188 444 N HA -0.136 4.607 4.740 0.004 0.000 0.184 444 N C 1.451 176.871 175.510 -0.151 0.000 1.018 444 N CA 1.339 54.280 53.050 -0.182 0.000 0.858 444 N CB -0.830 37.491 38.487 -0.275 0.000 0.989 444 N HN 0.773 nan 8.380 nan 0.000 0.426 445 H N 0.275 119.202 119.070 -0.239 0.000 2.357 445 H HA 0.010 4.568 4.556 0.004 0.000 0.301 445 H C 1.792 177.141 175.328 0.036 0.000 1.082 445 H CA 1.200 57.172 56.048 -0.128 0.000 1.342 445 H CB 0.210 29.954 29.762 -0.030 0.000 1.389 445 H HN -0.109 nan 8.280 nan 0.000 0.511 446 V N 1.080 121.114 119.914 0.200 0.000 2.295 446 V HA -0.250 3.873 4.120 0.004 0.000 0.246 446 V C 2.513 178.674 176.094 0.113 0.000 1.049 446 V CA 2.232 64.607 62.300 0.126 0.000 1.024 446 V CB -0.537 31.276 31.823 -0.016 0.000 0.648 446 V HN 0.401 nan 8.190 nan 0.000 0.447 447 K N -0.910 119.527 120.400 0.061 0.000 2.026 447 K HA -0.249 4.074 4.320 0.004 0.000 0.208 447 K C 2.272 178.917 176.600 0.075 0.000 1.048 447 K CA 2.108 58.420 56.287 0.043 0.000 0.929 447 K CB -0.400 32.104 32.500 0.008 0.000 0.713 447 K HN 0.524 nan 8.250 nan 0.000 0.439 448 Y N 0.682 120.992 120.300 0.016 0.000 2.097 448 Y HA -0.246 4.307 4.550 0.004 0.000 0.282 448 Y C 1.968 177.935 175.900 0.111 0.000 1.152 448 Y CA 1.886 60.026 58.100 0.065 0.000 1.136 448 Y CB -0.498 38.018 38.460 0.093 0.000 0.975 448 Y HN 0.157 nan 8.280 nan 0.000 0.498 449 A N -0.713 122.231 122.820 0.206 0.000 1.902 449 A HA -0.159 4.163 4.320 0.004 0.000 0.217 449 A C 2.217 179.837 177.584 0.059 0.000 1.181 449 A CA 2.195 54.321 52.037 0.148 0.000 0.623 449 A CB -1.335 17.860 19.000 0.325 0.000 0.818 449 A HN 0.530 nan 8.150 nan 0.000 0.443 450 T N -0.521 114.074 114.554 0.067 0.000 2.708 450 T HA -0.147 4.205 4.350 0.004 0.000 0.266 450 T C 1.086 175.777 174.700 -0.015 0.000 1.037 450 T CA 1.253 63.380 62.100 0.046 0.000 1.146 450 T CB -0.511 68.383 68.868 0.043 0.000 0.865 450 T HN 0.756 nan 8.240 nan 0.000 0.435 451 N N 0.530 119.192 118.700 -0.063 0.000 2.725 451 N HA -0.278 4.464 4.740 0.004 0.000 0.249 451 N C -0.364 175.111 175.510 -0.059 0.000 1.103 451 N CA 0.702 53.694 53.050 -0.097 0.000 0.707 451 N CB -0.641 37.752 38.487 -0.156 0.000 1.043 451 N HN 0.484 nan 8.380 nan 0.000 0.553 452 K N -3.324 117.054 120.400 -0.037 0.000 3.446 452 K HA -0.230 4.092 4.320 0.004 0.000 0.312 452 K C 0.837 177.413 176.600 -0.040 0.000 1.329 452 K CA 0.989 57.256 56.287 -0.034 0.000 0.935 452 K CB -1.743 30.735 32.500 -0.036 0.000 1.281 452 K HN 0.805 nan 8.250 nan 0.000 0.457 453 G N 0.752 109.532 108.800 -0.034 0.000 2.284 453 G HA2 -0.273 3.690 3.960 0.004 0.000 0.201 453 G HA3 -0.273 3.690 3.960 0.004 0.000 0.201 453 G C -0.236 174.639 174.900 -0.042 0.000 0.998 453 G CA 0.061 45.138 45.100 -0.039 0.000 0.651 453 G HN 0.387 nan 8.290 nan 0.000 0.489 454 N N 1.547 120.214 118.700 -0.056 0.000 3.083 454 N HA 0.451 5.193 4.740 0.004 0.000 0.260 454 N C 0.673 176.145 175.510 -0.062 0.000 1.163 454 N CA -0.538 52.462 53.050 -0.083 0.000 1.060 454 N CB -0.128 38.308 38.487 -0.085 0.000 1.345 454 N HN 0.312 nan 8.380 nan 0.000 0.515 455 L N 2.065 123.279 121.223 -0.016 0.000 2.543 455 L HA 0.064 4.406 4.340 0.004 0.000 0.285 455 L C 0.590 177.582 176.870 0.203 0.000 1.236 455 L CA 0.515 55.427 54.840 0.120 0.000 0.871 455 L CB 0.193 42.429 42.059 0.295 0.000 1.121 455 L HN 0.398 nan 8.230 nan 0.000 0.501 456 R N 1.603 122.229 120.500 0.211 0.000 2.575 456 R HA 0.341 4.683 4.340 0.004 0.000 0.293 456 R C -0.798 175.661 176.300 0.265 0.000 0.983 456 R CA -0.669 55.573 56.100 0.237 0.000 0.887 456 R CB 2.060 32.347 30.300 -0.020 0.000 1.184 456 R HN 0.560 nan 8.270 nan 0.000 0.445 457 S N 1.446 117.292 115.700 0.243 0.000 2.549 457 S HA 0.453 4.926 4.470 0.004 0.000 0.286 457 S C -0.210 174.440 174.600 0.082 0.000 1.314 457 S CA -0.134 58.105 58.200 0.065 0.000 1.062 457 S CB 1.144 64.334 63.200 -0.018 0.000 0.865 457 S HN 0.702 nan 8.310 nan 0.000 0.498 458 A N 2.498 125.322 122.820 0.006 0.000 2.612 458 A HA 0.816 5.138 4.320 0.004 0.000 0.293 458 A C -1.329 176.212 177.584 -0.073 0.000 1.075 458 A CA -0.672 51.301 52.037 -0.105 0.000 0.680 458 A CB 1.168 20.084 19.000 -0.140 0.000 1.279 458 A HN 0.814 nan 8.150 nan 0.000 0.411 459 I N 0.452 120.971 120.570 -0.085 0.000 2.692 459 I HA 0.632 4.804 4.170 0.004 0.000 0.293 459 I C -1.145 175.032 176.117 0.100 0.000 1.200 459 I CA -0.034 61.348 61.300 0.137 0.000 1.036 459 I CB 2.364 40.439 38.000 0.125 0.000 1.258 459 I HN 0.599 nan 8.210 nan 0.000 0.421 460 T N 7.941 122.618 114.554 0.204 0.000 2.779 460 T HA 0.584 4.936 4.350 0.004 0.000 0.280 460 T C -0.346 174.186 174.700 -0.281 0.000 0.987 460 T CA -0.252 61.833 62.100 -0.024 0.000 0.966 460 T CB 0.978 69.853 68.868 0.011 0.000 0.933 460 T HN 0.310 nan 8.240 nan 0.000 0.442 461 I N 3.882 124.187 120.570 -0.443 0.000 2.355 461 I HA 0.420 4.593 4.170 0.004 0.000 0.288 461 I C -0.543 175.247 176.117 -0.545 0.000 0.999 461 I CA -0.704 60.348 61.300 -0.412 0.000 1.163 461 I CB 0.866 38.602 38.000 -0.440 0.000 1.316 461 I HN 0.465 nan 8.210 nan 0.000 0.454 462 F N 6.426 126.313 119.950 -0.104 0.000 2.375 462 F HA 0.451 4.980 4.527 0.004 0.000 0.317 462 F C -1.885 173.796 175.800 -0.198 0.000 1.124 462 F CA -2.355 55.508 58.000 -0.229 0.000 1.050 462 F CB -0.092 38.803 39.000 -0.174 0.000 1.314 462 F HN 0.218 nan 8.300 nan 0.000 0.511 463 P HA -0.044 nan 4.420 nan 0.000 0.263 463 P C -0.908 176.320 177.300 -0.121 0.000 1.175 463 P CA 0.059 62.974 63.100 -0.309 0.000 0.761 463 P CB 0.170 31.462 31.700 -0.680 0.000 0.794 464 Q N 3.318 123.006 119.800 -0.186 0.000 2.535 464 Q HA 0.131 4.473 4.340 0.004 0.000 0.228 464 Q C 0.188 176.034 176.000 -0.256 0.000 1.062 464 Q CA -0.505 54.961 55.803 -0.562 0.000 0.967 464 Q CB 0.701 28.821 28.738 -1.029 0.000 1.273 464 Q HN 0.330 nan 8.270 nan 0.000 0.554 465 R N -0.033 120.315 120.500 -0.254 0.000 2.594 465 R HA 0.066 4.409 4.340 0.004 0.000 0.272 465 R C 0.233 176.477 176.300 -0.094 0.000 1.074 465 R CA 0.879 56.925 56.100 -0.091 0.000 1.105 465 R CB 0.623 30.876 30.300 -0.079 0.000 1.008 465 R HN 0.977 nan 8.270 nan 0.000 0.472 466 T N -1.198 113.343 114.554 -0.021 0.000 3.479 466 T HA 0.018 4.370 4.350 0.004 0.000 0.197 466 T C 0.866 175.559 174.700 -0.012 0.000 0.912 466 T CA 0.198 62.276 62.100 -0.037 0.000 1.281 466 T CB -0.306 68.529 68.868 -0.054 0.000 1.588 466 T HN 0.703 nan 8.240 nan 0.000 0.389 467 D N 0.941 121.354 120.400 0.023 0.000 2.349 467 D HA 0.284 4.926 4.640 0.004 0.000 0.214 467 D C 1.607 177.956 176.300 0.081 0.000 1.063 467 D CA 0.646 54.677 54.000 0.051 0.000 0.847 467 D CB -0.340 40.499 40.800 0.065 0.000 0.933 467 D HN 0.984 nan 8.370 nan 0.000 0.513 468 G N 0.994 109.848 108.800 0.089 0.000 2.184 468 G HA2 -0.368 3.595 3.960 0.004 0.000 0.264 468 G HA3 -0.368 3.595 3.960 0.004 0.000 0.264 468 G C 0.995 175.945 174.900 0.083 0.000 0.975 468 G CA 0.558 45.699 45.100 0.070 0.000 0.642 468 G HN 0.479 nan 8.290 nan 0.000 0.536 469 K N -0.659 119.835 120.400 0.157 0.000 2.358 469 K HA 0.262 4.584 4.320 0.004 0.000 0.200 469 K C 0.609 177.133 176.600 -0.128 0.000 1.030 469 K CA 0.349 56.661 56.287 0.041 0.000 1.097 469 K CB 0.382 32.906 32.500 0.041 0.000 0.862 469 K HN 0.502 nan 8.250 nan 0.000 0.534 470 H N 0.290 119.375 119.070 0.025 0.000 2.549 470 H HA 0.184 4.742 4.556 0.004 0.000 0.253 470 H C -0.953 174.402 175.328 0.045 0.000 1.170 470 H CA -0.927 55.132 56.048 0.019 0.000 0.943 470 H CB 0.096 29.886 29.762 0.046 0.000 1.849 470 H HN 0.001 nan 8.280 nan 0.000 0.603 471 D N 0.416 120.898 120.400 0.136 0.000 2.423 471 D HA -0.003 4.639 4.640 0.004 0.000 0.238 471 D C -0.013 176.360 176.300 0.122 0.000 1.142 471 D CA 0.500 54.604 54.000 0.172 0.000 0.884 471 D CB 0.670 41.536 40.800 0.109 0.000 1.199 471 D HN 0.090 nan 8.370 nan 0.000 0.438 472 F N 1.653 121.637 119.950 0.057 0.000 2.408 472 F HA 0.387 4.916 4.527 0.004 0.000 0.344 472 F C 0.888 176.706 175.800 0.030 0.000 1.112 472 F CA -0.377 57.636 58.000 0.021 0.000 1.096 472 F CB 0.929 39.942 39.000 0.022 0.000 1.129 472 F HN -0.163 nan 8.300 nan 0.000 0.486 473 R N 1.966 122.555 120.500 0.148 0.000 2.651 473 R HA 0.565 4.907 4.340 0.004 0.000 0.278 473 R C -1.694 174.734 176.300 0.213 0.000 1.010 473 R CA -0.967 55.231 56.100 0.164 0.000 0.896 473 R CB 2.169 32.554 30.300 0.143 0.000 1.211 473 R HN 0.356 nan 8.270 nan 0.000 0.456 474 V N 3.045 123.062 119.914 0.171 0.000 2.347 474 V HA 0.164 4.286 4.120 0.004 0.000 0.280 474 V C 0.351 176.604 176.094 0.265 0.000 1.021 474 V CA -0.493 61.912 62.300 0.175 0.000 0.847 474 V CB 1.226 33.086 31.823 0.063 0.000 0.990 474 V HN 0.739 nan 8.190 nan 0.000 0.444 475 W N 2.321 123.650 121.300 0.049 0.000 2.425 475 W HA -0.002 4.660 4.660 0.004 0.000 0.277 475 W C 1.072 177.582 176.519 -0.015 0.000 1.231 475 W CA -0.178 57.272 57.345 0.175 0.000 1.248 475 W CB -0.648 29.067 29.460 0.426 0.000 1.117 475 W HN 0.522 nan 8.180 nan 0.000 0.568 476 N N 0.058 118.719 118.700 -0.065 0.000 2.479 476 N HA -0.000 4.742 4.740 0.004 0.000 0.257 476 N C 1.305 176.607 175.510 -0.347 0.000 1.232 476 N CA 0.900 53.578 53.050 -0.621 0.000 0.920 476 N CB 0.651 38.900 38.487 -0.397 0.000 1.105 476 N HN -0.109 nan 8.380 nan 0.000 0.444 477 S N 0.557 116.038 115.700 -0.365 0.000 2.414 477 S HA -0.029 4.443 4.470 0.004 0.000 0.227 477 S C 0.283 174.764 174.600 -0.198 0.000 1.022 477 S CA 0.641 58.724 58.200 -0.195 0.000 0.958 477 S CB 0.050 63.187 63.200 -0.106 0.000 0.797 477 S HN 0.644 nan 8.310 nan 0.000 0.493 478 Q N -0.512 119.148 119.800 -0.232 0.000 2.359 478 Q HA 0.495 4.837 4.340 0.004 0.000 0.274 478 Q C 0.191 176.027 176.000 -0.273 0.000 1.074 478 Q CA -0.468 55.194 55.803 -0.236 0.000 0.810 478 Q CB 2.105 30.741 28.738 -0.170 0.000 1.342 478 Q HN 0.114 nan 8.270 nan 0.000 0.427 479 L N 0.959 122.019 121.223 -0.270 0.000 2.042 479 L HA -0.069 4.273 4.340 0.004 0.000 0.210 479 L C 0.609 177.303 176.870 -0.295 0.000 1.076 479 L CA 1.444 56.137 54.840 -0.245 0.000 0.749 479 L CB -0.166 41.745 42.059 -0.248 0.000 0.893 479 L HN 0.510 nan 8.230 nan 0.000 0.432 480 I N -0.063 120.245 120.570 -0.436 0.000 2.382 480 I HA 0.357 4.529 4.170 0.004 0.000 0.286 480 I C -0.288 175.220 176.117 -1.015 0.000 1.002 480 I CA -0.286 60.608 61.300 -0.677 0.000 1.135 480 I CB 1.378 38.904 38.000 -0.791 0.000 1.288 480 I HN 0.095 nan 8.210 nan 0.000 0.448 481 R N 4.510 124.567 120.500 -0.739 0.000 2.680 481 R HA 0.452 4.794 4.340 0.004 0.000 0.269 481 R C -1.663 174.430 176.300 -0.345 0.000 1.026 481 R CA -1.035 54.730 56.100 -0.557 0.000 0.889 481 R CB 2.450 32.621 30.300 -0.216 0.000 1.241 481 R HN 0.402 nan 8.270 nan 0.000 0.463 482 Y N 0.402 120.733 120.300 0.052 0.000 2.299 482 Y HA 0.418 4.970 4.550 0.004 0.000 0.326 482 Y C 0.920 176.892 175.900 0.120 0.000 1.164 482 Y CA -0.727 57.461 58.100 0.147 0.000 1.234 482 Y CB 1.381 40.026 38.460 0.309 0.000 1.219 482 Y HN 0.614 nan 8.280 nan 0.000 0.497 483 A N 1.863 124.844 122.820 0.269 0.000 2.386 483 A HA 0.567 4.889 4.320 0.004 0.000 0.248 483 A C 0.409 177.886 177.584 -0.178 0.000 1.082 483 A CA 0.247 52.279 52.037 -0.010 0.000 0.789 483 A CB -0.136 18.857 19.000 -0.012 0.000 1.025 483 A HN 0.882 nan 8.150 nan 0.000 0.490 484 G N 0.030 108.616 108.800 -0.356 0.000 2.590 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.310 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.310 484 G C -1.386 173.267 174.900 -0.412 0.000 1.347 484 G CA -0.314 44.630 45.100 -0.260 0.000 0.963 484 G HN 0.548 nan 8.290 nan 0.000 0.494 485 Y N 0.581 120.902 120.300 0.034 0.000 2.391 485 Y HA 0.490 5.042 4.550 0.004 0.000 0.341 485 Y C 0.339 176.236 175.900 -0.004 0.000 0.965 485 Y CA -1.063 57.050 58.100 0.021 0.000 1.067 485 Y CB 2.597 41.064 38.460 0.011 0.000 1.199 485 Y HN 0.435 nan 8.280 nan 0.000 0.450 486 K N 3.422 123.904 120.400 0.136 0.000 2.248 486 K HA 0.273 4.596 4.320 0.004 0.000 0.281 486 K C -0.622 176.014 176.600 0.060 0.000 1.054 486 K CA -0.645 55.685 56.287 0.072 0.000 0.903 486 K CB 0.631 33.157 32.500 0.043 0.000 1.077 486 K HN 0.613 nan 8.250 nan 0.000 0.474 487 Q N 4.256 124.078 119.800 0.038 0.000 2.260 487 Q HA 0.131 4.474 4.340 0.004 0.000 0.242 487 Q C -1.687 174.317 176.000 0.007 0.000 0.932 487 Q CA -2.111 53.700 55.803 0.014 0.000 0.891 487 Q CB 0.907 29.645 28.738 0.001 0.000 1.222 487 Q HN 0.524 nan 8.270 nan 0.000 0.453 488 P HA -0.206 nan 4.420 nan 0.000 0.223 488 P C 0.688 177.986 177.300 -0.003 0.000 1.144 488 P CA 1.009 64.107 63.100 -0.004 0.000 0.783 488 P CB 0.408 32.102 31.700 -0.010 0.000 0.771 489 D N 0.180 120.577 120.400 -0.005 0.000 2.178 489 D HA -0.132 4.510 4.640 0.004 0.000 0.201 489 D C 1.714 178.013 176.300 -0.000 0.000 0.980 489 D CA 1.939 55.936 54.000 -0.005 0.000 0.842 489 D CB -0.437 40.358 40.800 -0.008 0.000 0.948 489 D HN 0.264 nan 8.370 nan 0.000 0.472 490 G N -0.224 108.578 108.800 0.003 0.000 2.232 490 G HA2 -0.260 3.702 3.960 0.004 0.000 0.226 490 G HA3 -0.260 3.702 3.960 0.004 0.000 0.226 490 G C 0.494 175.399 174.900 0.008 0.000 0.996 490 G CA 0.742 45.846 45.100 0.007 0.000 0.626 490 G HN 0.695 nan 8.290 nan 0.000 0.509 491 S N -0.174 115.529 115.700 0.005 0.000 2.655 491 S HA 0.741 5.213 4.470 0.004 0.000 0.265 491 S C 0.012 174.616 174.600 0.007 0.000 1.240 491 S CA 0.718 58.920 58.200 0.003 0.000 0.986 491 S CB 1.876 65.075 63.200 -0.003 0.000 0.985 491 S HN 0.725 nan 8.310 nan 0.000 0.562 492 T N 1.819 116.372 114.554 -0.001 0.000 2.876 492 T HA 0.507 4.859 4.350 0.004 0.000 0.289 492 T C -1.100 173.594 174.700 -0.010 0.000 1.014 492 T CA -0.705 61.398 62.100 0.005 0.000 0.986 492 T CB 1.250 70.112 68.868 -0.010 0.000 1.021 492 T HN 0.594 nan 8.240 nan 0.000 0.458 493 L N 3.025 124.275 121.223 0.044 0.000 2.313 493 L HA 0.673 5.015 4.340 0.004 0.000 0.283 493 L C 0.762 177.675 176.870 0.071 0.000 1.013 493 L CA 0.866 55.734 54.840 0.046 0.000 0.816 493 L CB 0.327 42.437 42.059 0.085 0.000 1.236 493 L HN 1.035 nan 8.230 nan 0.000 0.419 494 G N 5.192 113.926 108.800 -0.110 0.000 2.481 494 G HA2 -0.220 3.742 3.960 0.004 0.000 0.230 494 G HA3 -0.220 3.742 3.960 0.004 0.000 0.230 494 G C -0.524 174.115 174.900 -0.434 0.000 1.210 494 G CA -0.051 44.939 45.100 -0.183 0.000 0.936 494 G HN 0.666 nan 8.290 nan 0.000 0.583 495 D N 1.658 121.972 120.400 -0.143 0.000 2.347 495 D HA 0.515 5.157 4.640 0.004 0.000 0.235 495 D C -1.005 175.296 176.300 0.001 0.000 1.149 495 D CA -1.791 52.184 54.000 -0.043 0.000 0.850 495 D CB 1.409 42.486 40.800 0.462 0.000 1.061 495 D HN -0.022 nan 8.370 nan 0.000 0.487 496 P HA -0.118 nan 4.420 nan 0.000 0.217 496 P C 0.902 178.239 177.300 0.062 0.000 1.148 496 P CA 1.076 64.182 63.100 0.009 0.000 0.828 496 P CB 0.259 31.964 31.700 0.008 0.000 0.783 497 A N -0.807 122.082 122.820 0.115 0.000 2.121 497 A HA -0.115 4.207 4.320 0.004 0.000 0.218 497 A C 1.648 179.313 177.584 0.134 0.000 1.154 497 A CA 1.326 53.444 52.037 0.135 0.000 0.679 497 A CB -0.828 18.279 19.000 0.178 0.000 0.795 497 A HN 0.160 nan 8.150 nan 0.000 0.458 498 N N -0.713 118.062 118.700 0.124 0.000 2.187 498 N HA 0.110 4.853 4.740 0.004 0.000 0.212 498 N C 1.201 176.754 175.510 0.071 0.000 1.152 498 N CA 0.270 53.396 53.050 0.126 0.000 0.872 498 N CB 0.557 39.130 38.487 0.143 0.000 1.025 498 N HN 0.187 nan 8.380 nan 0.000 0.514 499 V N 1.452 121.382 119.914 0.025 0.000 2.252 499 V HA -0.298 3.825 4.120 0.004 0.000 0.249 499 V C 2.662 178.736 176.094 -0.034 0.000 1.056 499 V CA 1.963 64.250 62.300 -0.021 0.000 1.022 499 V CB -0.449 31.373 31.823 -0.001 0.000 0.641 499 V HN 0.378 nan 8.190 nan 0.000 0.445 500 Q N -0.867 118.919 119.800 -0.023 0.000 2.061 500 Q HA -0.270 4.072 4.340 0.004 0.000 0.204 500 Q C 2.172 178.040 176.000 -0.220 0.000 0.984 500 Q CA 2.404 58.140 55.803 -0.112 0.000 0.846 500 Q CB -0.282 28.400 28.738 -0.094 0.000 0.902 500 Q HN 0.615 nan 8.270 nan 0.000 0.421 501 F N 0.963 120.738 119.950 -0.292 0.000 2.186 501 F HA -0.142 4.387 4.527 0.004 0.000 0.299 501 F C 2.102 177.797 175.800 -0.175 0.000 1.090 501 F CA 1.880 59.694 58.000 -0.310 0.000 1.307 501 F CB -0.544 38.369 39.000 -0.145 0.000 1.019 501 F HN 0.032 nan 8.300 nan 0.000 0.489 502 T N 0.511 114.975 114.554 -0.149 0.000 2.684 502 T HA -0.232 4.121 4.350 0.004 0.000 0.267 502 T C 1.716 176.338 174.700 -0.130 0.000 1.036 502 T CA 1.956 63.959 62.100 -0.162 0.000 1.148 502 T CB -0.378 68.406 68.868 -0.141 0.000 0.863 502 T HN 0.418 nan 8.240 nan 0.000 0.436 503 E N 0.767 120.893 120.200 -0.124 0.000 2.049 503 E HA -0.120 4.232 4.350 0.004 0.000 0.198 503 E C 2.245 178.758 176.600 -0.145 0.000 1.007 503 E CA 1.228 57.575 56.400 -0.088 0.000 0.809 503 E CB -0.417 29.227 29.700 -0.093 0.000 0.749 503 E HN 0.476 nan 8.360 nan 0.000 0.450 504 I N 1.072 121.484 120.570 -0.264 0.000 2.248 504 I HA -0.352 3.820 4.170 0.004 0.000 0.248 504 I C 2.522 178.494 176.117 -0.243 0.000 1.107 504 I CA 0.830 61.983 61.300 -0.245 0.000 1.373 504 I CB -0.473 37.356 38.000 -0.285 0.000 1.055 504 I HN 0.281 nan 8.210 nan 0.000 0.418 505 C N 0.733 119.807 119.300 -0.377 0.000 2.453 505 C HA -0.120 4.342 4.460 0.004 0.000 0.277 505 C C 2.746 177.759 174.990 0.038 0.000 1.262 505 C CA 0.438 59.304 59.018 -0.254 0.000 1.718 505 C CB -0.749 26.744 27.740 -0.411 0.000 2.031 505 C HN 0.420 nan 8.230 nan 0.000 0.480 506 I N 0.719 121.367 120.570 0.130 0.000 2.127 506 I HA -0.324 3.848 4.170 0.004 0.000 0.241 506 I C 2.798 178.925 176.117 0.017 0.000 1.075 506 I CA 2.056 63.433 61.300 0.128 0.000 1.334 506 I CB -0.735 37.327 38.000 0.102 0.000 1.040 506 I HN 0.484 nan 8.210 nan 0.000 0.405 507 Q N 0.584 120.365 119.800 -0.032 0.000 2.112 507 Q HA -0.278 4.064 4.340 0.004 0.000 0.206 507 Q C 2.059 178.013 176.000 -0.076 0.000 0.987 507 Q CA 1.601 57.363 55.803 -0.068 0.000 0.858 507 Q CB -0.024 28.657 28.738 -0.096 0.000 0.905 507 Q HN 0.445 nan 8.270 nan 0.000 0.420 508 Q N -1.081 118.675 119.800 -0.074 0.000 2.515 508 Q HA 0.023 4.365 4.340 0.004 0.000 0.212 508 Q C 0.976 176.942 176.000 -0.057 0.000 0.970 508 Q CA 1.130 56.888 55.803 -0.076 0.000 0.941 508 Q CB 0.752 29.436 28.738 -0.091 0.000 0.998 508 Q HN 0.667 nan 8.270 nan 0.000 0.518 509 G N -0.563 108.225 108.800 -0.021 0.000 2.183 509 G HA2 -0.186 3.777 3.960 0.004 0.000 0.168 509 G HA3 -0.186 3.777 3.960 0.004 0.000 0.168 509 G C -0.606 174.328 174.900 0.058 0.000 1.008 509 G CA -0.322 44.772 45.100 -0.011 0.000 0.677 509 G HN 0.258 nan 8.290 nan 0.000 0.498 510 W N 3.144 124.381 121.300 -0.106 0.000 2.238 510 W HA 0.652 5.314 4.660 0.004 0.000 0.321 510 W C 0.156 176.649 176.519 -0.043 0.000 1.293 510 W CA -0.843 56.455 57.345 -0.079 0.000 1.204 510 W CB 0.760 30.172 29.460 -0.081 0.000 1.167 510 W HN -0.095 nan 8.180 nan 0.000 0.553 511 K N 6.394 126.460 120.400 -0.557 0.000 2.244 511 K HA 0.399 4.721 4.320 0.004 0.000 0.263 511 K C -0.140 175.784 176.600 -1.127 0.000 1.103 511 K CA -0.348 55.582 56.287 -0.595 0.000 0.966 511 K CB 0.411 32.718 32.500 -0.321 0.000 1.429 511 K HN 0.524 nan 8.250 nan 0.000 0.434 512 A N 4.127 126.246 122.820 -1.169 0.000 2.492 512 A HA 0.212 4.535 4.320 0.004 0.000 0.254 512 A C -1.433 175.792 177.584 -0.599 0.000 1.091 512 A CA -0.881 50.407 52.037 -1.248 0.000 0.768 512 A CB 0.125 18.822 19.000 -0.505 0.000 1.028 512 A HN 0.361 nan 8.150 nan 0.000 0.498 513 P HA -0.027 nan 4.420 nan 0.000 0.233 513 P C -0.005 177.158 177.300 -0.228 0.000 1.167 513 P CA 0.165 63.151 63.100 -0.190 0.000 0.770 513 P CB 0.078 31.770 31.700 -0.014 0.000 0.837 514 R N -1.516 118.744 120.500 -0.401 0.000 3.336 514 R HA -0.117 4.225 4.340 0.004 0.000 0.260 514 R C 0.664 176.753 176.300 -0.351 0.000 1.032 514 R CA 0.406 56.024 56.100 -0.804 0.000 0.693 514 R CB -2.553 27.355 30.300 -0.653 0.000 1.134 514 R HN 0.335 nan 8.270 nan 0.000 0.433 515 G N -0.627 108.151 108.800 -0.037 0.000 2.705 515 G HA2 0.403 4.366 3.960 0.004 0.000 0.299 515 G HA3 0.403 4.366 3.960 0.004 0.000 0.299 515 G C 0.344 175.304 174.900 0.099 0.000 1.315 515 G CA -0.600 44.526 45.100 0.042 0.000 1.045 515 G HN 0.186 nan 8.290 nan 0.000 0.517 516 R N -1.485 118.992 120.500 -0.039 0.000 2.200 516 R HA 0.180 4.523 4.340 0.004 0.000 0.208 516 R C -0.102 175.831 176.300 -0.612 0.000 1.033 516 R CA 0.593 56.506 56.100 -0.312 0.000 1.000 516 R CB -0.036 29.981 30.300 -0.471 0.000 0.906 516 R HN 0.387 nan 8.270 nan 0.000 0.462 517 F N 1.081 121.046 119.950 0.025 0.000 2.566 517 F HA 0.264 4.793 4.527 0.004 0.000 0.347 517 F C -1.119 174.708 175.800 0.045 0.000 1.515 517 F CA -1.136 56.665 58.000 -0.332 0.000 1.103 517 F CB 0.937 39.558 39.000 -0.632 0.000 1.385 517 F HN -0.231 nan 8.300 nan 0.000 0.560 518 D N 1.822 122.473 120.400 0.418 0.000 2.313 518 D HA 0.191 4.833 4.640 0.004 0.000 0.239 518 D C 0.217 176.843 176.300 0.544 0.000 1.142 518 D CA -0.052 54.244 54.000 0.493 0.000 0.847 518 D CB 2.223 43.359 40.800 0.560 0.000 1.082 518 D HN -0.034 nan 8.370 nan 0.000 0.480 519 V N 3.671 123.854 119.914 0.448 0.000 2.493 519 V HA -0.051 4.071 4.120 0.004 0.000 0.292 519 V C 1.121 177.273 176.094 0.096 0.000 1.016 519 V CA -0.164 62.265 62.300 0.215 0.000 1.097 519 V CB -0.172 31.725 31.823 0.123 0.000 0.947 519 V HN 0.359 nan 8.190 nan 0.000 0.479 520 L N 8.468 129.652 121.223 -0.066 0.000 2.473 520 L HA 0.270 4.612 4.340 0.004 0.000 0.268 520 L C -1.578 175.098 176.870 -0.324 0.000 1.215 520 L CA -1.098 53.547 54.840 -0.325 0.000 0.823 520 L CB 0.485 42.450 42.059 -0.158 0.000 1.099 520 L HN 0.495 nan 8.230 nan 0.000 0.483 521 P HA 0.239 nan 4.420 nan 0.000 0.281 521 P C -1.087 176.152 177.300 -0.102 0.000 1.264 521 P CA -0.595 62.308 63.100 -0.329 0.000 0.824 521 P CB 1.066 32.423 31.700 -0.572 0.000 1.092 522 L N 1.186 122.431 121.223 0.037 0.000 2.326 522 L HA 0.354 4.696 4.340 0.004 0.000 0.278 522 L C 0.592 177.546 176.870 0.140 0.000 1.092 522 L CA -0.557 54.364 54.840 0.135 0.000 0.810 522 L CB 0.442 42.630 42.059 0.214 0.000 1.153 522 L HN 0.242 nan 8.230 nan 0.000 0.439 523 L N 5.283 126.618 121.223 0.187 0.000 2.318 523 L HA 0.502 4.844 4.340 0.004 0.000 0.277 523 L C -0.963 175.917 176.870 0.017 0.000 1.008 523 L CA -0.428 54.440 54.840 0.047 0.000 0.846 523 L CB 1.102 43.235 42.059 0.123 0.000 1.220 523 L HN 0.524 nan 8.230 nan 0.000 0.423 524 L N 4.476 125.690 121.223 -0.014 0.000 2.322 524 L HA 0.495 4.837 4.340 0.004 0.000 0.281 524 L C -0.341 176.432 176.870 -0.162 0.000 1.014 524 L CA -0.441 54.384 54.840 -0.025 0.000 0.815 524 L CB 1.973 44.061 42.059 0.049 0.000 1.247 524 L HN 0.554 nan 8.230 nan 0.000 0.421 525 Q N 2.870 122.582 119.800 -0.146 0.000 2.357 525 Q HA 0.682 5.024 4.340 0.004 0.000 0.266 525 Q C -1.288 174.564 176.000 -0.247 0.000 1.021 525 Q CA -0.548 55.134 55.803 -0.202 0.000 0.784 525 Q CB 1.962 30.671 28.738 -0.050 0.000 1.243 525 Q HN 0.787 nan 8.270 nan 0.000 0.465 526 A N 3.937 126.541 122.820 -0.360 0.000 2.324 526 A HA 0.346 4.668 4.320 0.004 0.000 0.330 526 A C 0.294 177.319 177.584 -0.931 0.000 1.165 526 A CA -0.280 51.294 52.037 -0.772 0.000 0.813 526 A CB 0.644 19.422 19.000 -0.370 0.000 1.197 526 A HN 1.144 nan 8.150 nan 0.000 0.484 527 N N 0.598 118.196 118.700 -1.836 0.000 2.678 527 N HA -0.281 4.461 4.740 0.004 0.000 0.249 527 N C 1.017 176.362 175.510 -0.275 0.000 1.119 527 N CA 1.323 53.929 53.050 -0.740 0.000 0.718 527 N CB -0.623 37.701 38.487 -0.272 0.000 1.060 527 N HN 2.183 nan 8.380 nan 0.000 0.552 528 G N -1.671 106.961 108.800 -0.279 0.000 2.176 528 G HA2 -0.296 3.666 3.960 0.004 0.000 0.253 528 G HA3 -0.296 3.666 3.960 0.004 0.000 0.253 528 G C 0.095 174.949 174.900 -0.077 0.000 0.979 528 G CA 0.377 45.396 45.100 -0.134 0.000 0.641 528 G HN 0.543 nan 8.290 nan 0.000 0.530 529 N N 1.206 119.825 118.700 -0.135 0.000 2.347 529 N HA 0.307 5.049 4.740 0.004 0.000 0.253 529 N C -0.061 175.383 175.510 -0.109 0.000 1.274 529 N CA -0.259 52.741 53.050 -0.082 0.000 0.941 529 N CB 0.300 38.729 38.487 -0.096 0.000 1.200 529 N HN 0.179 nan 8.380 nan 0.000 0.514 530 D N 1.169 121.521 120.400 -0.081 0.000 2.423 530 D HA 0.107 4.749 4.640 0.004 0.000 0.238 530 D C -1.848 174.216 176.300 -0.393 0.000 1.142 530 D CA -0.466 53.388 54.000 -0.243 0.000 0.884 530 D CB 0.084 40.886 40.800 0.003 0.000 1.199 530 D HN 0.286 nan 8.370 nan 0.000 0.438 531 P HA 0.121 nan 4.420 nan 0.000 0.272 531 P C -0.686 176.367 177.300 -0.412 0.000 1.223 531 P CA -0.118 62.559 63.100 -0.705 0.000 0.784 531 P CB 1.073 31.890 31.700 -1.472 0.000 0.923 532 E N 1.039 121.050 120.200 -0.315 0.000 2.238 532 E HA 0.441 4.793 4.350 0.004 0.000 0.267 532 E C -0.522 175.787 176.600 -0.485 0.000 0.887 532 E CA -0.962 55.221 56.400 -0.361 0.000 0.769 532 E CB 1.732 31.241 29.700 -0.319 0.000 1.187 532 E HN 0.374 nan 8.360 nan 0.000 0.416 533 L N 2.902 123.739 121.223 -0.645 0.000 2.350 533 L HA 0.494 4.836 4.340 0.004 0.000 0.275 533 L C -0.870 175.395 176.870 -1.007 0.000 1.099 533 L CA -0.133 54.367 54.840 -0.566 0.000 0.808 533 L CB 0.300 42.157 42.059 -0.337 0.000 1.149 533 L HN 0.477 nan 8.230 nan 0.000 0.442 534 F N 0.490 120.263 119.950 -0.294 0.000 2.628 534 F HA 0.307 4.836 4.527 0.004 0.000 0.309 534 F C -0.265 175.391 175.800 -0.241 0.000 1.108 534 F CA -0.667 57.046 58.000 -0.478 0.000 0.971 534 F CB 1.765 40.183 39.000 -0.969 0.000 1.279 534 F HN 0.328 nan 8.300 nan 0.000 0.441 535 Q N 3.355 123.164 119.800 0.015 0.000 2.290 535 Q HA 0.573 4.915 4.340 0.004 0.000 0.259 535 Q C -0.837 175.359 176.000 0.325 0.000 0.941 535 Q CA -0.606 55.285 55.803 0.146 0.000 0.912 535 Q CB 1.265 30.089 28.738 0.144 0.000 1.244 535 Q HN 0.695 nan 8.270 nan 0.000 0.441 536 I N 6.140 126.887 120.570 0.295 0.000 2.556 536 I HA 0.109 4.281 4.170 0.004 0.000 0.284 536 I C -1.945 174.289 176.117 0.194 0.000 1.114 536 I CA -1.936 59.527 61.300 0.272 0.000 1.418 536 I CB 0.565 38.630 38.000 0.107 0.000 1.394 536 I HN 0.477 nan 8.210 nan 0.000 0.552 537 P HA 0.006 nan 4.420 nan 0.000 0.258 537 P C -2.009 175.342 177.300 0.085 0.000 1.187 537 P CA -0.669 62.505 63.100 0.123 0.000 0.767 537 P CB 0.115 31.861 31.700 0.078 0.000 0.770 538 P HA -0.246 nan 4.420 nan 0.000 0.217 538 P C 1.373 178.708 177.300 0.058 0.000 1.151 538 P CA 1.443 64.592 63.100 0.081 0.000 0.849 538 P CB -0.189 31.564 31.700 0.088 0.000 0.787 539 E N -0.780 119.450 120.200 0.049 0.000 2.409 539 E HA -0.125 4.227 4.350 0.004 0.000 0.198 539 E C 1.422 178.036 176.600 0.024 0.000 1.024 539 E CA 0.937 57.358 56.400 0.034 0.000 0.861 539 E CB -0.853 28.865 29.700 0.030 0.000 0.788 539 E HN 0.229 nan 8.360 nan 0.000 0.521 540 L N 0.820 122.056 121.223 0.023 0.000 2.477 540 L HA 0.095 4.437 4.340 0.004 0.000 0.220 540 L C 0.663 177.539 176.870 0.011 0.000 1.106 540 L CA 0.378 55.224 54.840 0.008 0.000 0.851 540 L CB 0.458 42.511 42.059 -0.010 0.000 0.994 540 L HN -0.120 nan 8.230 nan 0.000 0.462 541 V N 1.818 121.744 119.914 0.021 0.000 2.322 541 V HA 0.138 4.260 4.120 0.004 0.000 0.258 541 V C 0.066 176.183 176.094 0.038 0.000 1.074 541 V CA -0.706 61.608 62.300 0.022 0.000 0.909 541 V CB 0.768 32.606 31.823 0.025 0.000 1.090 541 V HN 0.002 nan 8.190 nan 0.000 0.486 542 L N 5.987 127.233 121.223 0.038 0.000 2.360 542 L HA 0.409 4.751 4.340 0.004 0.000 0.276 542 L C 0.191 177.087 176.870 0.042 0.000 1.121 542 L CA 0.771 55.625 54.840 0.024 0.000 0.845 542 L CB 0.309 42.373 42.059 0.009 0.000 1.143 542 L HN 0.650 nan 8.230 nan 0.000 0.452 543 E N 3.277 123.485 120.200 0.014 0.000 2.312 543 E HA 0.601 4.954 4.350 0.004 0.000 0.267 543 E C -1.503 175.051 176.600 -0.078 0.000 0.894 543 E CA -0.984 55.431 56.400 0.024 0.000 0.773 543 E CB 2.550 32.303 29.700 0.088 0.000 1.241 543 E HN 0.357 nan 8.360 nan 0.000 0.432 544 V N 3.219 123.068 119.914 -0.108 0.000 2.444 544 V HA 0.337 4.459 4.120 0.004 0.000 0.294 544 V C -2.322 173.754 176.094 -0.030 0.000 1.022 544 V CA -1.872 60.317 62.300 -0.185 0.000 0.850 544 V CB 1.592 33.071 31.823 -0.573 0.000 0.992 544 V HN 0.546 nan 8.190 nan 0.000 0.426 545 P HA 0.295 nan 4.420 nan 0.000 0.281 545 P C -0.905 176.439 177.300 0.072 0.000 1.252 545 P CA -0.194 62.917 63.100 0.018 0.000 0.778 545 P CB 1.154 32.860 31.700 0.010 0.000 0.895 546 I N 5.041 125.696 120.570 0.141 0.000 2.312 546 I HA 0.315 4.487 4.170 0.004 0.000 0.291 546 I C 1.177 177.459 176.117 0.276 0.000 1.031 546 I CA -0.290 61.142 61.300 0.220 0.000 1.293 546 I CB 0.052 38.257 38.000 0.342 0.000 1.403 546 I HN 0.436 nan 8.210 nan 0.000 0.484 547 R N 4.524 125.127 120.500 0.170 0.000 2.837 547 R HA 0.505 4.848 4.340 0.004 0.000 0.271 547 R C -1.354 174.935 176.300 -0.018 0.000 0.993 547 R CA -0.893 55.321 56.100 0.191 0.000 0.931 547 R CB 1.554 31.965 30.300 0.184 0.000 1.206 547 R HN 0.544 nan 8.270 nan 0.000 0.474 548 H N 1.060 119.985 119.070 -0.241 0.000 2.472 548 H HA 0.347 4.905 4.556 0.004 0.000 0.335 548 H C -1.705 173.375 175.328 -0.413 0.000 1.136 548 H CA -1.611 54.135 56.048 -0.503 0.000 1.264 548 H CB 1.986 31.358 29.762 -0.651 0.000 1.486 548 H HN 0.340 nan 8.280 nan 0.000 0.517 549 P HA -0.059 nan 4.420 nan 0.000 0.221 549 P C 0.082 177.156 177.300 -0.375 0.000 1.150 549 P CA 1.488 63.956 63.100 -1.052 0.000 0.800 549 P CB 0.406 31.291 31.700 -1.359 0.000 0.787 550 K N -2.596 117.753 120.400 -0.084 0.000 2.474 550 K HA 0.197 4.520 4.320 0.004 0.000 0.204 550 K C 0.291 177.068 176.600 0.294 0.000 1.220 550 K CA -0.054 56.277 56.287 0.073 0.000 0.966 550 K CB 0.515 33.025 32.500 0.018 0.000 1.049 550 K HN 0.112 nan 8.250 nan 0.000 0.554 551 F N 2.555 122.469 119.950 -0.059 0.000 2.351 551 F HA 0.069 4.598 4.527 0.004 0.000 0.362 551 F C 1.035 176.625 175.800 -0.350 0.000 1.131 551 F CA -0.848 56.893 58.000 -0.432 0.000 1.187 551 F CB 0.717 39.073 39.000 -1.073 0.000 1.434 551 F HN 0.087 nan 8.300 nan 0.000 0.553 552 D N 4.314 124.752 120.400 0.063 0.000 2.265 552 D HA -0.220 4.422 4.640 0.004 0.000 0.208 552 D C 1.920 178.299 176.300 0.131 0.000 0.977 552 D CA 1.337 55.401 54.000 0.105 0.000 0.871 552 D CB 0.063 40.949 40.800 0.144 0.000 0.925 552 D HN 0.640 nan 8.370 nan 0.000 0.485 553 W N -0.801 120.602 121.300 0.172 0.000 2.905 553 W HA 0.058 4.720 4.660 0.003 0.000 0.251 553 W C 1.132 177.730 176.519 0.131 0.000 1.305 553 W CA -0.575 56.831 57.345 0.103 0.000 1.465 553 W CB -1.207 28.261 29.460 0.014 0.000 1.122 553 W HN -0.063 nan 8.180 nan 0.000 0.659 554 F N 3.754 123.463 119.950 -0.402 0.000 2.134 554 F HA -0.232 4.297 4.527 0.004 0.000 0.299 554 F C 2.732 178.532 175.800 -0.001 0.000 1.097 554 F CA 3.209 61.024 58.000 -0.309 0.000 1.264 554 F CB -0.153 38.647 39.000 -0.333 0.000 1.001 554 F HN -0.145 nan 8.300 nan 0.000 0.479 555 K N -0.478 120.068 120.400 0.243 0.000 2.211 555 K HA -0.199 4.123 4.320 0.004 0.000 0.204 555 K C 1.214 177.895 176.600 0.134 0.000 1.047 555 K CA 1.966 58.370 56.287 0.195 0.000 0.935 555 K CB -0.637 31.958 32.500 0.158 0.000 0.728 555 K HN 0.232 nan 8.250 nan 0.000 0.452 556 D N 1.125 121.609 120.400 0.141 0.000 2.371 556 D HA -0.033 4.609 4.640 0.004 0.000 0.221 556 D C 1.643 177.998 176.300 0.092 0.000 0.986 556 D CA 0.590 54.665 54.000 0.125 0.000 0.899 556 D CB 0.096 40.990 40.800 0.156 0.000 0.902 556 D HN 0.302 nan 8.370 nan 0.000 0.530 557 L N 0.068 121.315 121.223 0.039 0.000 2.465 557 L HA 0.019 4.361 4.340 0.004 0.000 0.224 557 L C 1.498 178.394 176.870 0.044 0.000 1.145 557 L CA 0.416 55.242 54.840 -0.023 0.000 0.834 557 L CB -0.363 41.540 42.059 -0.259 0.000 0.944 557 L HN 0.077 nan 8.230 nan 0.000 0.451 558 G N 0.875 109.724 108.800 0.081 0.000 2.249 558 G HA2 -0.288 3.674 3.960 0.004 0.000 0.273 558 G HA3 -0.288 3.674 3.960 0.004 0.000 0.273 558 G C 0.060 175.065 174.900 0.174 0.000 1.036 558 G CA 0.024 45.207 45.100 0.139 0.000 0.824 558 G HN 0.256 nan 8.290 nan 0.000 0.504 559 L N -0.521 120.740 121.223 0.063 0.000 2.343 559 L HA 0.800 5.142 4.340 0.004 0.000 0.275 559 L C 0.579 177.377 176.870 -0.121 0.000 1.056 559 L CA -0.488 54.327 54.840 -0.042 0.000 0.804 559 L CB 1.728 43.721 42.059 -0.110 0.000 1.203 559 L HN 0.523 nan 8.230 nan 0.000 0.440 560 K N 1.400 121.605 120.400 -0.326 0.000 2.642 560 K HA 0.453 4.775 4.320 0.004 0.000 0.290 560 K C -2.151 174.497 176.600 0.080 0.000 1.006 560 K CA -1.059 55.147 56.287 -0.136 0.000 0.869 560 K CB 1.964 34.309 32.500 -0.258 0.000 1.499 560 K HN 0.587 nan 8.250 nan 0.000 0.403 561 W N 2.227 123.531 121.300 0.006 0.000 3.137 561 W HA 0.365 5.028 4.660 0.004 0.000 0.324 561 W C -1.201 175.400 176.519 0.136 0.000 1.253 561 W CA -0.868 56.538 57.345 0.102 0.000 1.183 561 W CB 1.654 31.054 29.460 -0.100 0.000 1.424 561 W HN 0.705 nan 8.180 nan 0.000 0.566 562 Y N 0.378 120.600 120.300 -0.130 0.000 2.326 562 Y HA 0.533 5.085 4.550 0.004 0.000 0.333 562 Y C 1.003 177.083 175.900 0.300 0.000 1.240 562 Y CA 0.205 58.287 58.100 -0.029 0.000 1.365 562 Y CB 0.177 38.478 38.460 -0.264 0.000 1.289 562 Y HN 0.423 nan 8.280 nan 0.000 0.548 563 G N 1.281 110.300 108.800 0.363 0.000 2.603 563 G HA2 0.026 3.988 3.960 0.004 0.000 0.214 563 G HA3 0.026 3.988 3.960 0.004 0.000 0.214 563 G C -0.327 174.899 174.900 0.544 0.000 1.140 563 G CA -0.019 45.343 45.100 0.436 0.000 0.800 563 G HN 0.534 nan 8.290 nan 0.000 0.533 564 L N 2.677 124.166 121.223 0.443 0.000 2.262 564 L HA 0.486 4.829 4.340 0.004 0.000 0.288 564 L C -2.332 174.661 176.870 0.205 0.000 1.035 564 L CA -2.587 52.416 54.840 0.272 0.000 0.820 564 L CB 1.674 43.825 42.059 0.155 0.000 1.204 564 L HN -0.166 nan 8.230 nan 0.000 0.424 565 P HA 0.376 nan 4.420 nan 0.000 0.293 565 P C -1.492 175.713 177.300 -0.157 0.000 1.313 565 P CA -0.423 62.548 63.100 -0.214 0.000 0.787 565 P CB 1.591 32.776 31.700 -0.858 0.000 0.910 566 A N 4.393 127.116 122.820 -0.163 0.000 2.605 566 A HA 0.396 4.718 4.320 0.004 0.000 0.293 566 A C -0.274 177.089 177.584 -0.369 0.000 1.216 566 A CA -0.635 51.255 52.037 -0.244 0.000 0.742 566 A CB 0.714 19.572 19.000 -0.235 0.000 1.170 566 A HN 0.295 nan 8.150 nan 0.000 0.443 567 V N 2.706 122.278 119.914 -0.570 0.000 2.585 567 V HA 0.223 4.345 4.120 0.004 0.000 0.296 567 V C 1.290 176.941 176.094 -0.738 0.000 1.035 567 V CA 1.362 63.245 62.300 -0.694 0.000 1.084 567 V CB 1.044 32.297 31.823 -0.950 0.000 0.953 567 V HN 1.138 nan 8.190 nan 0.000 0.483 568 S N 1.418 116.864 115.700 -0.425 0.000 2.787 568 S HA 0.062 4.535 4.470 0.004 0.000 0.255 568 S C 0.776 175.280 174.600 -0.160 0.000 1.051 568 S CA -0.022 58.012 58.200 -0.277 0.000 1.124 568 S CB -0.076 63.009 63.200 -0.192 0.000 1.104 568 S HN 0.811 nan 8.310 nan 0.000 0.623 569 N N 1.128 119.729 118.700 -0.164 0.000 2.203 569 N HA 0.310 5.053 4.740 0.004 0.000 0.207 569 N C 0.022 175.515 175.510 -0.028 0.000 1.130 569 N CA -0.301 52.691 53.050 -0.096 0.000 0.861 569 N CB -0.242 38.175 38.487 -0.116 0.000 1.005 569 N HN 0.385 nan 8.380 nan 0.000 0.507 570 M N 0.266 119.863 119.600 -0.005 0.000 2.471 570 M HA 0.336 4.819 4.480 0.004 0.000 0.309 570 M C -0.760 175.655 176.300 0.192 0.000 1.186 570 M CA -1.101 54.271 55.300 0.120 0.000 1.008 570 M CB 1.545 34.249 32.600 0.173 0.000 1.551 570 M HN -0.002 nan 8.290 nan 0.000 0.477 571 L N 2.415 123.765 121.223 0.212 0.000 2.317 571 L HA 0.588 4.931 4.340 0.004 0.000 0.281 571 L C -1.488 175.536 176.870 0.257 0.000 1.024 571 L CA -0.676 54.287 54.840 0.204 0.000 0.810 571 L CB 1.412 43.537 42.059 0.110 0.000 1.240 571 L HN 0.586 nan 8.230 nan 0.000 0.427 572 L N 4.624 126.004 121.223 0.260 0.000 2.272 572 L HA 0.526 4.869 4.340 0.004 0.000 0.289 572 L C -0.500 176.429 176.870 0.098 0.000 1.032 572 L CA 0.088 54.993 54.840 0.109 0.000 0.810 572 L CB 1.172 43.305 42.059 0.123 0.000 1.205 572 L HN 0.827 nan 8.230 nan 0.000 0.422 573 E N 5.837 126.002 120.200 -0.058 0.000 2.133 573 E HA 0.502 4.854 4.350 0.004 0.000 0.274 573 E C -1.442 175.088 176.600 -0.115 0.000 0.930 573 E CA -0.458 55.914 56.400 -0.046 0.000 0.770 573 E CB 0.960 30.621 29.700 -0.065 0.000 1.104 573 E HN 0.709 nan 8.360 nan 0.000 0.403 574 I N 4.112 124.622 120.570 -0.101 0.000 2.468 574 I HA 0.310 4.482 4.170 0.004 0.000 0.284 574 I C 0.581 176.460 176.117 -0.398 0.000 1.038 574 I CA -0.743 60.354 61.300 -0.337 0.000 1.083 574 I CB 1.867 39.665 38.000 -0.336 0.000 1.223 574 I HN 0.903 nan 8.210 nan 0.000 0.443 575 G N 4.398 112.949 108.800 -0.415 0.000 2.395 575 G HA2 -0.125 3.837 3.960 0.004 0.000 0.300 575 G HA3 -0.125 3.837 3.960 0.004 0.000 0.300 575 G C 1.046 175.984 174.900 0.063 0.000 0.998 575 G CA 0.801 45.852 45.100 -0.082 0.000 1.046 575 G HN 1.451 nan 8.290 nan 0.000 0.513 576 G N -1.685 107.113 108.800 -0.003 0.000 2.304 576 G HA2 -0.280 3.682 3.960 0.004 0.000 0.252 576 G HA3 -0.280 3.682 3.960 0.004 0.000 0.252 576 G C 0.669 175.528 174.900 -0.067 0.000 1.014 576 G CA 0.552 45.658 45.100 0.011 0.000 0.619 576 G HN 1.326 nan 8.290 nan 0.000 0.525 577 L N 0.956 122.087 121.223 -0.152 0.000 2.439 577 L HA 0.488 4.830 4.340 0.004 0.000 0.269 577 L C 0.379 177.057 176.870 -0.320 0.000 1.179 577 L CA 0.015 54.660 54.840 -0.325 0.000 0.828 577 L CB 0.731 42.505 42.059 -0.476 0.000 1.106 577 L HN 0.250 nan 8.230 nan 0.000 0.467 578 E N 2.738 122.668 120.200 -0.450 0.000 2.185 578 E HA 0.347 4.699 4.350 0.004 0.000 0.261 578 E C -1.500 174.828 176.600 -0.454 0.000 0.879 578 E CA -0.380 55.838 56.400 -0.303 0.000 0.756 578 E CB 1.542 31.149 29.700 -0.154 0.000 1.152 578 E HN 0.266 nan 8.360 nan 0.000 0.416 579 F N 1.969 121.902 119.950 -0.028 0.000 2.291 579 F HA 0.102 4.631 4.527 0.004 0.000 0.368 579 F C 1.554 177.398 175.800 0.073 0.000 1.085 579 F CA -0.551 57.457 58.000 0.013 0.000 1.165 579 F CB 1.087 40.084 39.000 -0.005 0.000 1.429 579 F HN 0.417 nan 8.300 nan 0.000 0.503 580 S N 1.220 117.028 115.700 0.180 0.000 2.474 580 S HA 0.132 4.604 4.470 0.004 0.000 0.235 580 S C 0.856 175.574 174.600 0.196 0.000 0.997 580 S CA 0.416 58.710 58.200 0.156 0.000 0.949 580 S CB -0.010 63.257 63.200 0.111 0.000 0.766 580 S HN 0.499 nan 8.310 nan 0.000 0.517 581 A N 0.827 123.817 122.820 0.283 0.000 2.466 581 A HA 0.585 4.908 4.320 0.004 0.000 0.291 581 A C -0.108 177.723 177.584 0.412 0.000 1.234 581 A CA -0.611 51.620 52.037 0.323 0.000 0.752 581 A CB 0.301 19.502 19.000 0.335 0.000 1.153 581 A HN 0.979 nan 8.150 nan 0.000 0.458 582 C N 0.790 120.271 119.300 0.302 0.000 3.327 582 C HA 0.466 4.928 4.460 0.004 0.000 0.192 582 C C -2.637 172.475 174.990 0.203 0.000 1.603 582 C CA -1.947 57.226 59.018 0.258 0.000 1.222 582 C CB -0.323 27.608 27.740 0.317 0.000 1.981 582 C HN 0.575 nan 8.230 nan 0.000 0.563 583 P HA 0.192 nan 4.420 nan 0.000 0.261 583 P C -0.622 176.707 177.300 0.049 0.000 1.173 583 P CA 1.184 64.234 63.100 -0.084 0.000 0.760 583 P CB 0.268 31.914 31.700 -0.090 0.000 0.783 584 F N 0.066 119.973 119.950 -0.071 0.000 2.588 584 F HA 0.745 5.274 4.527 0.004 0.000 0.310 584 F C -0.654 175.063 175.800 -0.139 0.000 1.082 584 F CA -1.330 56.630 58.000 -0.066 0.000 0.929 584 F CB 1.505 40.336 39.000 -0.282 0.000 1.254 584 F HN 0.380 nan 8.300 nan 0.000 0.455 585 S N 0.642 116.460 115.700 0.197 0.000 2.595 585 S HA 0.995 5.467 4.470 0.004 0.000 0.281 585 S C -0.637 173.921 174.600 -0.070 0.000 1.117 585 S CA -0.197 58.035 58.200 0.054 0.000 0.873 585 S CB 1.643 64.934 63.200 0.152 0.000 1.108 585 S HN 1.484 nan 8.310 nan 0.000 0.477 586 G N -0.254 108.462 108.800 -0.141 0.000 3.433 586 G HA2 0.693 4.655 3.960 0.004 0.000 0.173 586 G HA3 0.693 4.655 3.960 0.004 0.000 0.173 586 G C -1.789 173.105 174.900 -0.009 0.000 1.196 586 G CA -0.253 44.687 45.100 -0.267 0.000 1.062 586 G HN 1.195 nan 8.290 nan 0.000 0.699 587 W N -1.027 120.269 121.300 -0.007 0.000 3.217 587 W HA 0.787 5.449 4.660 0.004 0.000 0.323 587 W C -1.475 175.058 176.519 0.024 0.000 1.216 587 W CA -2.376 54.986 57.345 0.028 0.000 1.194 587 W CB 0.232 29.752 29.460 0.100 0.000 1.397 587 W HN 0.496 nan 8.180 nan 0.000 0.537 588 Y N 2.998 123.494 120.300 0.327 0.000 2.578 588 Y HA 0.154 4.706 4.550 0.004 0.000 0.339 588 Y C 1.046 177.012 175.900 0.110 0.000 1.231 588 Y CA -0.207 57.970 58.100 0.128 0.000 1.461 588 Y CB 0.932 39.375 38.460 -0.029 0.000 1.323 588 Y HN 0.468 nan 8.280 nan 0.000 0.590 589 M N 2.684 122.435 119.600 0.252 0.000 2.238 589 M HA 0.321 4.803 4.480 0.004 0.000 0.350 589 M C 1.150 177.443 176.300 -0.010 0.000 1.138 589 M CA -0.050 55.325 55.300 0.125 0.000 1.040 589 M CB 1.268 33.923 32.600 0.091 0.000 1.639 589 M HN 0.884 nan 8.290 nan 0.000 0.451 590 G N 1.681 110.434 108.800 -0.079 0.000 2.606 590 G HA2 -0.348 3.614 3.960 0.004 0.000 0.221 590 G HA3 -0.348 3.614 3.960 0.004 0.000 0.221 590 G C 1.146 175.895 174.900 -0.251 0.000 1.152 590 G CA 1.932 46.906 45.100 -0.209 0.000 0.765 590 G HN 0.897 nan 8.290 nan 0.000 0.595 591 T N -0.793 113.663 114.554 -0.164 0.000 2.897 591 T HA -0.062 4.290 4.350 0.004 0.000 0.271 591 T C 1.921 176.458 174.700 -0.271 0.000 1.084 591 T CA 1.730 63.690 62.100 -0.233 0.000 1.123 591 T CB -0.306 68.399 68.868 -0.271 0.000 0.865 591 T HN 0.579 nan 8.240 nan 0.000 0.496 592 E N 0.841 120.892 120.200 -0.249 0.000 2.106 592 E HA -0.011 4.342 4.350 0.004 0.000 0.192 592 E C 2.056 178.361 176.600 -0.493 0.000 0.984 592 E CA 1.287 57.542 56.400 -0.241 0.000 0.806 592 E CB -0.249 29.448 29.700 -0.004 0.000 0.750 592 E HN 0.612 nan 8.360 nan 0.000 0.458 593 I N 0.235 120.334 120.570 -0.785 0.000 2.364 593 I HA -0.020 4.152 4.170 0.004 0.000 0.241 593 I C 2.610 178.120 176.117 -1.012 0.000 1.082 593 I CA 0.817 61.358 61.300 -1.265 0.000 1.401 593 I CB -0.570 36.495 38.000 -1.558 0.000 1.126 593 I HN 0.084 nan 8.210 nan 0.000 0.429 594 G N 0.742 109.168 108.800 -0.623 0.000 2.432 594 G HA2 -0.130 3.832 3.960 0.004 0.000 0.219 594 G HA3 -0.130 3.832 3.960 0.004 0.000 0.219 594 G C 1.569 176.385 174.900 -0.141 0.000 1.135 594 G CA 1.100 46.040 45.100 -0.266 0.000 0.767 594 G HN 0.232 nan 8.290 nan 0.000 0.550 595 V N -0.048 119.739 119.914 -0.211 0.000 2.490 595 V HA 0.099 4.221 4.120 0.004 0.000 0.238 595 V C 2.745 178.759 176.094 -0.132 0.000 1.056 595 V CA 0.810 63.022 62.300 -0.148 0.000 1.075 595 V CB -0.222 31.489 31.823 -0.187 0.000 0.746 595 V HN 0.102 nan 8.190 nan 0.000 0.479 596 R N 0.695 121.083 120.500 -0.187 0.000 2.052 596 R HA -0.024 4.318 4.340 0.004 0.000 0.226 596 R C 1.923 178.154 176.300 -0.116 0.000 1.145 596 R CA 1.460 57.475 56.100 -0.141 0.000 0.952 596 R CB -1.068 29.140 30.300 -0.152 0.000 0.847 596 R HN 0.468 nan 8.270 nan 0.000 0.431 597 D N 0.014 120.247 120.400 -0.279 0.000 2.144 597 D HA -0.122 4.520 4.640 0.004 0.000 0.200 597 D C 1.975 178.243 176.300 -0.052 0.000 0.978 597 D CA 1.196 55.022 54.000 -0.290 0.000 0.833 597 D CB -0.109 40.107 40.800 -0.972 0.000 0.961 597 D HN 0.369 nan 8.370 nan 0.000 0.470 598 Y N -0.503 119.676 120.300 -0.201 0.000 2.389 598 Y HA -0.001 4.551 4.550 0.004 0.000 0.292 598 Y C 2.264 178.198 175.900 0.058 0.000 1.117 598 Y CA 0.143 58.211 58.100 -0.053 0.000 1.195 598 Y CB 0.417 38.821 38.460 -0.094 0.000 1.076 598 Y HN -0.002 nan 8.280 nan 0.000 0.548 599 C N -0.626 118.776 119.300 0.170 0.000 3.070 599 C HA 0.160 4.622 4.460 0.004 0.000 0.280 599 C C 0.238 175.272 174.990 0.073 0.000 1.264 599 C CA -0.689 58.397 59.018 0.113 0.000 1.690 599 C CB -0.837 26.943 27.740 0.066 0.000 2.049 599 C HN 0.234 nan 8.230 nan 0.000 0.636 600 D N 1.770 122.210 120.400 0.066 0.000 2.455 600 D HA 0.030 4.672 4.640 0.004 0.000 0.241 600 D C 1.130 177.474 176.300 0.073 0.000 1.138 600 D CA 0.387 54.414 54.000 0.046 0.000 0.877 600 D CB 0.494 41.321 40.800 0.044 0.000 1.187 600 D HN 0.171 nan 8.370 nan 0.000 0.451 601 N N 0.517 119.248 118.700 0.051 0.000 2.205 601 N HA -0.122 4.620 4.740 0.004 0.000 0.186 601 N C 0.853 176.401 175.510 0.064 0.000 1.015 601 N CA 0.794 53.879 53.050 0.058 0.000 0.862 601 N CB 0.092 38.605 38.487 0.042 0.000 0.986 601 N HN 0.190 nan 8.380 nan 0.000 0.429 602 S N 0.329 116.066 115.700 0.062 0.000 2.634 602 S HA 0.187 4.659 4.470 0.004 0.000 0.221 602 S C 0.968 175.620 174.600 0.086 0.000 0.952 602 S CA -0.037 58.201 58.200 0.063 0.000 0.930 602 S CB 0.697 63.930 63.200 0.056 0.000 0.780 602 S HN 0.182 nan 8.310 nan 0.000 0.498 603 R N -0.109 120.465 120.500 0.123 0.000 2.893 603 R HA 0.385 4.727 4.340 0.004 0.000 0.159 603 R C 0.886 177.302 176.300 0.193 0.000 1.366 603 R CA -0.509 55.714 56.100 0.206 0.000 0.929 603 R CB -0.993 29.476 30.300 0.280 0.000 1.796 603 R HN 0.144 nan 8.270 nan 0.000 0.464 604 Y N 1.342 121.760 120.300 0.198 0.000 2.293 604 Y HA -0.102 4.450 4.550 0.004 0.000 0.291 604 Y C 0.687 176.663 175.900 0.128 0.000 1.137 604 Y CA 1.123 59.336 58.100 0.189 0.000 1.202 604 Y CB -0.378 38.257 38.460 0.291 0.000 0.990 604 Y HN 0.504 nan 8.280 nan 0.000 0.537 605 N N 0.245 119.102 118.700 0.262 0.000 2.641 605 N HA -0.208 4.534 4.740 0.004 0.000 0.267 605 N C 0.051 175.657 175.510 0.159 0.000 1.087 605 N CA 0.764 53.916 53.050 0.170 0.000 0.731 605 N CB -1.343 37.214 38.487 0.117 0.000 0.886 605 N HN 0.623 nan 8.380 nan 0.000 0.547 606 I N -2.379 118.292 120.570 0.168 0.000 3.904 606 I HA 0.161 4.333 4.170 0.004 0.000 0.333 606 I C 1.423 177.627 176.117 0.146 0.000 1.361 606 I CA -0.553 60.823 61.300 0.127 0.000 1.116 606 I CB -0.095 37.940 38.000 0.059 0.000 1.028 606 I HN 0.194 nan 8.210 nan 0.000 0.398 607 L N 1.099 122.427 121.223 0.174 0.000 2.012 607 L HA -0.164 4.178 4.340 0.004 0.000 0.210 607 L C 2.619 179.693 176.870 0.340 0.000 1.073 607 L CA 1.891 56.870 54.840 0.231 0.000 0.748 607 L CB -0.449 41.712 42.059 0.171 0.000 0.891 607 L HN 0.383 nan 8.230 nan 0.000 0.431 608 E N -0.275 120.115 120.200 0.317 0.000 2.051 608 E HA -0.298 4.054 4.350 0.004 0.000 0.192 608 E C 2.047 178.696 176.600 0.080 0.000 0.991 608 E CA 1.396 57.925 56.400 0.214 0.000 0.799 608 E CB -0.112 29.655 29.700 0.113 0.000 0.748 608 E HN 0.463 nan 8.360 nan 0.000 0.449 609 E N 0.644 120.885 120.200 0.068 0.000 2.153 609 E HA -0.160 4.192 4.350 0.004 0.000 0.194 609 E C 2.017 178.631 176.600 0.023 0.000 0.988 609 E CA 0.848 57.255 56.400 0.011 0.000 0.811 609 E CB 0.269 29.977 29.700 0.014 0.000 0.746 609 E HN 0.044 nan 8.360 nan 0.000 0.466 610 V N 0.675 120.666 119.914 0.127 0.000 2.488 610 V HA -0.125 3.997 4.120 0.004 0.000 0.246 610 V C 2.320 178.555 176.094 0.235 0.000 1.046 610 V CA 1.460 63.916 62.300 0.261 0.000 1.053 610 V CB -0.320 31.693 31.823 0.316 0.000 0.679 610 V HN 0.385 nan 8.190 nan 0.000 0.458 611 A N -0.045 122.900 122.820 0.209 0.000 1.873 611 A HA -0.193 4.129 4.320 0.004 0.000 0.215 611 A C 2.283 179.849 177.584 -0.031 0.000 1.186 611 A CA 1.759 53.907 52.037 0.186 0.000 0.616 611 A CB -0.400 18.816 19.000 0.360 0.000 0.823 611 A HN 0.492 nan 8.150 nan 0.000 0.442 612 K N -0.042 120.288 120.400 -0.116 0.000 2.020 612 K HA -0.176 4.146 4.320 0.004 0.000 0.212 612 K C 1.970 178.382 176.600 -0.313 0.000 1.050 612 K CA 1.891 58.050 56.287 -0.212 0.000 0.929 612 K CB -0.237 32.146 32.500 -0.196 0.000 0.714 612 K HN 0.383 nan 8.250 nan 0.000 0.443 613 K N 0.190 120.311 120.400 -0.465 0.000 2.362 613 K HA -0.032 4.290 4.320 0.004 0.000 0.200 613 K C 1.821 177.849 176.600 -0.953 0.000 1.046 613 K CA 0.879 56.604 56.287 -0.938 0.000 0.952 613 K CB 0.032 31.550 32.500 -1.637 0.000 0.753 613 K HN 0.194 nan 8.250 nan 0.000 0.466 614 M N 0.251 119.595 119.600 -0.426 0.000 2.556 614 M HA -0.036 4.446 4.480 0.004 0.000 0.245 614 M C -0.436 175.765 176.300 -0.164 0.000 1.128 614 M CA 0.298 55.494 55.300 -0.174 0.000 1.069 614 M CB 0.028 32.705 32.600 0.129 0.000 1.469 614 M HN 0.043 nan 8.290 nan 0.000 0.494 615 D N 1.837 122.113 120.400 -0.206 0.000 2.956 615 D HA -0.155 4.488 4.640 0.004 0.000 0.240 615 D C -1.307 174.942 176.300 -0.085 0.000 1.141 615 D CA 0.467 54.371 54.000 -0.159 0.000 0.820 615 D CB -0.666 40.038 40.800 -0.160 0.000 0.988 615 D HN 0.267 nan 8.370 nan 0.000 0.417 616 L N 0.911 122.092 121.223 -0.070 0.000 2.330 616 L HA 0.430 4.772 4.340 0.004 0.000 0.271 616 L C 0.666 177.490 176.870 -0.077 0.000 1.013 616 L CA -1.148 53.687 54.840 -0.008 0.000 0.816 616 L CB 1.324 43.446 42.059 0.106 0.000 1.287 616 L HN 0.077 nan 8.230 nan 0.000 0.435 617 D N 2.550 122.934 120.400 -0.026 0.000 2.398 617 D HA 0.090 4.732 4.640 0.004 0.000 0.250 617 D C 0.269 176.480 176.300 -0.148 0.000 1.287 617 D CA 0.278 54.241 54.000 -0.063 0.000 0.992 617 D CB 0.641 41.443 40.800 0.004 0.000 1.071 617 D HN 0.364 nan 8.370 nan 0.000 0.514 618 M N 2.863 122.232 119.600 -0.384 0.000 2.571 618 M HA 0.173 4.655 4.480 0.004 0.000 0.235 618 M C 1.595 177.656 176.300 -0.399 0.000 1.216 618 M CA -0.132 54.673 55.300 -0.826 0.000 0.979 618 M CB 0.445 32.346 32.600 -1.165 0.000 1.616 618 M HN 0.138 nan 8.290 nan 0.000 0.469 619 R N 1.506 121.908 120.500 -0.163 0.000 2.127 619 R HA 0.039 4.381 4.340 0.004 0.000 0.217 619 R C 0.158 176.473 176.300 0.024 0.000 1.074 619 R CA 0.821 56.881 56.100 -0.065 0.000 0.991 619 R CB 0.162 30.437 30.300 -0.043 0.000 0.895 619 R HN 0.314 nan 8.270 nan 0.000 0.450 620 K N -0.492 119.964 120.400 0.094 0.000 2.513 620 K HA 0.210 4.533 4.320 0.004 0.000 0.251 620 K C 0.348 177.107 176.600 0.265 0.000 0.939 620 K CA -0.416 55.961 56.287 0.150 0.000 0.793 620 K CB 1.859 34.414 32.500 0.092 0.000 1.241 620 K HN -0.139 nan 8.250 nan 0.000 0.431 621 T N -1.231 113.473 114.554 0.251 0.000 2.737 621 T HA -0.256 4.096 4.350 0.004 0.000 0.269 621 T C 1.784 176.544 174.700 0.100 0.000 1.040 621 T CA 1.943 64.149 62.100 0.177 0.000 1.142 621 T CB -0.688 68.220 68.868 0.066 0.000 0.861 621 T HN 0.685 nan 8.240 nan 0.000 0.456 622 S N 1.840 117.596 115.700 0.092 0.000 2.571 622 S HA -0.061 4.411 4.470 0.004 0.000 0.245 622 S C 1.946 176.594 174.600 0.080 0.000 0.976 622 S CA 0.825 59.063 58.200 0.064 0.000 0.954 622 S CB -0.927 62.305 63.200 0.053 0.000 0.756 622 S HN 0.836 nan 8.310 nan 0.000 0.535 623 S N 1.087 116.869 115.700 0.137 0.000 2.556 623 S HA 0.318 4.791 4.470 0.004 0.000 0.216 623 S C 0.808 175.496 174.600 0.145 0.000 0.970 623 S CA -0.182 58.107 58.200 0.149 0.000 0.912 623 S CB -0.850 62.469 63.200 0.198 0.000 0.790 623 S HN 0.571 nan 8.310 nan 0.000 0.504 624 L N 1.468 122.742 121.223 0.086 0.000 3.678 624 L HA -0.179 4.163 4.340 0.004 0.000 0.425 624 L C 1.623 178.514 176.870 0.035 0.000 1.240 624 L CA 0.621 55.456 54.840 -0.008 0.000 0.876 624 L CB -2.282 39.782 42.059 0.007 0.000 1.766 624 L HN 0.723 nan 8.230 nan 0.000 0.917 625 W N -0.158 121.162 121.300 0.034 0.000 2.381 625 W HA -0.119 4.544 4.660 0.004 0.000 0.301 625 W C 1.776 178.327 176.519 0.053 0.000 1.205 625 W CA 1.265 58.635 57.345 0.042 0.000 1.285 625 W CB -0.749 28.730 29.460 0.030 0.000 1.133 625 W HN 0.263 nan 8.180 nan 0.000 0.521 626 K N 1.079 121.059 120.400 -0.700 0.000 2.032 626 K HA -0.186 4.136 4.320 0.004 0.000 0.209 626 K C 1.545 178.022 176.600 -0.205 0.000 1.048 626 K CA 2.483 58.409 56.287 -0.602 0.000 0.927 626 K CB -0.412 31.565 32.500 -0.872 0.000 0.712 626 K HN 0.044 nan 8.250 nan 0.000 0.441 627 D N 0.593 120.890 120.400 -0.172 0.000 2.097 627 D HA -0.168 4.474 4.640 0.004 0.000 0.195 627 D C 2.019 178.324 176.300 0.009 0.000 0.989 627 D CA 1.047 55.005 54.000 -0.071 0.000 0.827 627 D CB -0.084 40.680 40.800 -0.060 0.000 0.966 627 D HN 0.182 nan 8.370 nan 0.000 0.456 628 Q N -0.144 119.687 119.800 0.052 0.000 2.061 628 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 628 Q C 2.186 178.282 176.000 0.160 0.000 0.984 628 Q CA 1.516 57.388 55.803 0.115 0.000 0.846 628 Q CB -0.159 28.672 28.738 0.153 0.000 0.902 628 Q HN 0.325 nan 8.270 nan 0.000 0.421 629 A N 0.349 123.284 122.820 0.192 0.000 1.969 629 A HA -0.154 4.168 4.320 0.004 0.000 0.218 629 A C 1.927 179.634 177.584 0.204 0.000 1.169 629 A CA 0.910 53.099 52.037 0.253 0.000 0.635 629 A CB -0.511 18.669 19.000 0.299 0.000 0.810 629 A HN 0.406 nan 8.150 nan 0.000 0.445 630 L N 0.015 121.308 121.223 0.117 0.000 2.046 630 L HA -0.113 4.229 4.340 0.004 0.000 0.208 630 L C 2.349 179.266 176.870 0.078 0.000 1.077 630 L CA 1.914 56.801 54.840 0.078 0.000 0.747 630 L CB -0.550 41.512 42.059 0.005 0.000 0.896 630 L HN 0.154 nan 8.230 nan 0.000 0.432 631 V N -0.168 119.792 119.914 0.076 0.000 2.343 631 V HA -0.223 3.900 4.120 0.004 0.000 0.247 631 V C 2.646 178.786 176.094 0.077 0.000 1.051 631 V CA 1.772 64.113 62.300 0.068 0.000 1.036 631 V CB -0.727 31.138 31.823 0.070 0.000 0.654 631 V HN 0.453 nan 8.190 nan 0.000 0.451 632 E N 0.067 120.346 120.200 0.131 0.000 2.072 632 E HA -0.138 4.214 4.350 0.004 0.000 0.191 632 E C 2.181 178.855 176.600 0.122 0.000 0.985 632 E CA 1.259 57.755 56.400 0.160 0.000 0.801 632 E CB -0.340 29.492 29.700 0.221 0.000 0.750 632 E HN 0.568 nan 8.360 nan 0.000 0.452 633 I N 1.302 122.001 120.570 0.215 0.000 2.264 633 I HA -0.300 3.873 4.170 0.004 0.000 0.248 633 I C 1.649 177.819 176.117 0.088 0.000 1.111 633 I CA 1.210 62.667 61.300 0.262 0.000 1.382 633 I CB -0.309 37.887 38.000 0.326 0.000 1.060 633 I HN 0.067 nan 8.210 nan 0.000 0.418 634 N N 0.253 118.975 118.700 0.037 0.000 2.354 634 N HA -0.043 4.699 4.740 0.004 0.000 0.179 634 N C 1.782 177.250 175.510 -0.070 0.000 1.021 634 N CA 0.655 53.689 53.050 -0.026 0.000 0.887 634 N CB 0.135 38.614 38.487 -0.014 0.000 0.974 634 N HN 0.175 nan 8.380 nan 0.000 0.437 635 I N 0.992 121.501 120.570 -0.102 0.000 2.179 635 I HA -0.178 3.995 4.170 0.004 0.000 0.242 635 I C 2.297 178.236 176.117 -0.297 0.000 1.088 635 I CA 0.942 62.117 61.300 -0.208 0.000 1.357 635 I CB -1.367 36.445 38.000 -0.313 0.000 1.051 635 I HN 0.113 nan 8.210 nan 0.000 0.409 636 A N 0.639 123.217 122.820 -0.403 0.000 1.908 636 A HA -0.150 4.172 4.320 0.004 0.000 0.218 636 A C 2.550 180.044 177.584 -0.151 0.000 1.181 636 A CA 1.864 53.627 52.037 -0.457 0.000 0.627 636 A CB -0.958 17.438 19.000 -1.006 0.000 0.818 636 A HN 0.250 nan 8.150 nan 0.000 0.445 637 V N 0.125 119.984 119.914 -0.091 0.000 2.261 637 V HA -0.269 3.853 4.120 0.004 0.000 0.246 637 V C 2.595 178.657 176.094 -0.053 0.000 1.047 637 V CA 2.034 64.305 62.300 -0.048 0.000 1.015 637 V CB -0.845 30.863 31.823 -0.191 0.000 0.642 637 V HN 0.578 nan 8.190 nan 0.000 0.446 638 L N -1.170 119.996 121.223 -0.095 0.000 1.989 638 L HA -0.250 4.092 4.340 0.004 0.000 0.211 638 L C 2.536 179.427 176.870 0.036 0.000 1.071 638 L CA 2.387 57.194 54.840 -0.055 0.000 0.749 638 L CB -0.907 41.119 42.059 -0.054 0.000 0.890 638 L HN 0.423 nan 8.230 nan 0.000 0.431 639 Y N 0.885 121.112 120.300 -0.122 0.000 2.081 639 Y HA -0.340 4.213 4.550 0.004 0.000 0.280 639 Y C 2.796 178.667 175.900 -0.049 0.000 1.163 639 Y CA 1.810 59.836 58.100 -0.124 0.000 1.135 639 Y CB -0.551 37.765 38.460 -0.240 0.000 0.970 639 Y HN 0.092 nan 8.280 nan 0.000 0.498 640 S N 0.401 116.029 115.700 -0.120 0.000 2.365 640 S HA -0.223 4.249 4.470 0.004 0.000 0.221 640 S C 1.798 176.356 174.600 -0.070 0.000 1.037 640 S CA 1.661 59.764 58.200 -0.162 0.000 1.060 640 S CB -1.017 62.212 63.200 0.049 0.000 0.974 640 S HN 0.470 nan 8.310 nan 0.000 0.427 641 F N 2.101 121.972 119.950 -0.131 0.000 2.115 641 F HA -0.216 4.313 4.527 0.004 0.000 0.300 641 F C 2.675 178.404 175.800 -0.118 0.000 1.092 641 F CA 1.460 59.406 58.000 -0.089 0.000 1.245 641 F CB -0.786 38.185 39.000 -0.048 0.000 0.995 641 F HN 0.299 nan 8.300 nan 0.000 0.481 642 Q N -1.039 118.787 119.800 0.043 0.000 2.119 642 Q HA -0.144 4.199 4.340 0.004 0.000 0.201 642 Q C 2.302 178.224 176.000 -0.131 0.000 0.972 642 Q CA 1.650 57.427 55.803 -0.043 0.000 0.847 642 Q CB -0.424 28.291 28.738 -0.038 0.000 0.903 642 Q HN 0.272 nan 8.270 nan 0.000 0.433 643 S N 1.056 116.605 115.700 -0.253 0.000 2.447 643 S HA -0.089 4.383 4.470 0.004 0.000 0.233 643 S C 0.659 175.145 174.600 -0.190 0.000 1.006 643 S CA 1.020 59.046 58.200 -0.289 0.000 0.957 643 S CB 0.029 62.921 63.200 -0.512 0.000 0.773 643 S HN 0.313 nan 8.310 nan 0.000 0.507 644 D N 0.600 120.896 120.400 -0.174 0.000 2.368 644 D HA 0.182 4.824 4.640 0.004 0.000 0.218 644 D C -0.049 176.176 176.300 -0.125 0.000 1.112 644 D CA 0.012 53.921 54.000 -0.151 0.000 0.834 644 D CB 0.064 40.750 40.800 -0.190 0.000 0.953 644 D HN 0.237 nan 8.370 nan 0.000 0.505 645 K N -0.184 120.153 120.400 -0.104 0.000 3.077 645 K HA -0.145 4.177 4.320 0.004 0.000 0.264 645 K C -0.630 175.924 176.600 -0.077 0.000 1.008 645 K CA 0.194 56.432 56.287 -0.081 0.000 0.740 645 K CB -1.607 30.848 32.500 -0.075 0.000 1.273 645 K HN 0.049 nan 8.250 nan 0.000 0.477 646 V N 1.413 121.284 119.914 -0.072 0.000 2.370 646 V HA 0.104 4.227 4.120 0.004 0.000 0.283 646 V C 0.904 177.048 176.094 0.084 0.000 1.023 646 V CA -0.643 61.632 62.300 -0.043 0.000 0.857 646 V CB 1.717 33.417 31.823 -0.204 0.000 0.985 646 V HN 0.242 nan 8.190 nan 0.000 0.443 647 T N 6.227 120.790 114.554 0.015 0.000 2.934 647 T HA 0.337 4.689 4.350 0.004 0.000 0.321 647 T C -0.185 174.576 174.700 0.103 0.000 1.080 647 T CA 0.934 62.979 62.100 -0.092 0.000 1.132 647 T CB 0.145 68.800 68.868 -0.354 0.000 1.039 647 T HN 0.630 nan 8.240 nan 0.000 0.543 648 I N 1.408 121.968 120.570 -0.017 0.000 2.739 648 I HA 0.481 4.654 4.170 0.004 0.000 0.295 648 I C -1.720 174.412 176.117 0.026 0.000 1.677 648 I CA -0.793 60.555 61.300 0.080 0.000 0.976 648 I CB 1.475 39.488 38.000 0.022 0.000 1.430 648 I HN 0.496 nan 8.210 nan 0.000 0.525 649 V N 5.015 124.995 119.914 0.110 0.000 2.876 649 V HA 0.567 4.690 4.120 0.004 0.000 0.312 649 V C -1.233 174.895 176.094 0.057 0.000 1.085 649 V CA -0.193 62.167 62.300 0.101 0.000 0.945 649 V CB 2.322 34.278 31.823 0.222 0.000 1.017 649 V HN 0.873 nan 8.190 nan 0.000 0.428 650 D N 3.215 123.624 120.400 0.016 0.000 2.387 650 D HA 0.244 4.886 4.640 0.004 0.000 0.251 650 D C 1.184 177.455 176.300 -0.049 0.000 1.141 650 D CA 0.055 54.033 54.000 -0.037 0.000 0.987 650 D CB 0.460 41.195 40.800 -0.108 0.000 1.116 650 D HN 0.722 nan 8.370 nan 0.000 0.491 651 H N -0.626 118.361 119.070 -0.138 0.000 2.491 651 H HA -0.103 4.455 4.556 0.004 0.000 0.290 651 H C 0.856 176.075 175.328 -0.180 0.000 1.050 651 H CA 1.091 57.028 56.048 -0.186 0.000 1.309 651 H CB -0.440 29.155 29.762 -0.278 0.000 1.392 651 H HN 0.489 nan 8.280 nan 0.000 0.554 652 H N 1.255 120.174 119.070 -0.253 0.000 2.317 652 H HA 0.027 4.585 4.556 0.004 0.000 0.304 652 H C 2.345 177.662 175.328 -0.018 0.000 1.067 652 H CA 1.365 57.343 56.048 -0.117 0.000 1.352 652 H CB 0.104 29.757 29.762 -0.183 0.000 1.398 652 H HN 0.334 nan 8.280 nan 0.000 0.510 653 S N 1.091 116.848 115.700 0.096 0.000 2.348 653 S HA -0.121 4.351 4.470 0.004 0.000 0.221 653 S C 2.505 177.176 174.600 0.118 0.000 1.033 653 S CA 0.970 59.226 58.200 0.093 0.000 1.010 653 S CB -0.425 62.818 63.200 0.071 0.000 0.891 653 S HN 0.518 nan 8.310 nan 0.000 0.442 654 A N 1.870 124.760 122.820 0.117 0.000 1.908 654 A HA -0.170 4.152 4.320 0.004 0.000 0.218 654 A C 2.477 180.166 177.584 0.175 0.000 1.181 654 A CA 2.345 54.472 52.037 0.150 0.000 0.627 654 A CB -1.497 17.581 19.000 0.129 0.000 0.818 654 A HN 0.663 nan 8.150 nan 0.000 0.445 655 T N -2.556 112.087 114.554 0.147 0.000 2.942 655 T HA -0.069 4.283 4.350 0.004 0.000 0.265 655 T C 1.735 176.576 174.700 0.236 0.000 1.062 655 T CA 1.341 63.553 62.100 0.186 0.000 1.139 655 T CB -0.228 68.713 68.868 0.122 0.000 0.883 655 T HN 0.620 nan 8.240 nan 0.000 0.468 656 E N 1.077 121.386 120.200 0.182 0.000 2.072 656 E HA -0.109 4.243 4.350 0.004 0.000 0.191 656 E C 2.319 179.013 176.600 0.155 0.000 0.985 656 E CA 1.111 57.605 56.400 0.158 0.000 0.801 656 E CB -0.194 29.580 29.700 0.122 0.000 0.750 656 E HN 0.499 nan 8.360 nan 0.000 0.452 657 S N 0.206 116.006 115.700 0.166 0.000 2.368 657 S HA -0.147 4.325 4.470 0.004 0.000 0.225 657 S C 1.477 176.194 174.600 0.196 0.000 1.030 657 S CA 1.062 59.358 58.200 0.159 0.000 0.999 657 S CB -0.431 62.866 63.200 0.161 0.000 0.844 657 S HN 0.388 nan 8.310 nan 0.000 0.459 658 F N 2.612 122.636 119.950 0.124 0.000 2.126 658 F HA -0.143 4.386 4.527 0.003 0.000 0.299 658 F C 1.842 177.745 175.800 0.170 0.000 1.096 658 F CA 1.134 59.229 58.000 0.159 0.000 1.255 658 F CB -0.330 38.744 39.000 0.123 0.000 0.997 658 F HN 0.095 nan 8.300 nan 0.000 0.479 659 I N 0.749 121.370 120.570 0.086 0.000 2.163 659 I HA -0.321 3.851 4.170 0.004 0.000 0.243 659 I C 2.266 178.337 176.117 -0.076 0.000 1.085 659 I CA 1.660 62.954 61.300 -0.010 0.000 1.347 659 I CB -1.403 36.656 38.000 0.098 0.000 1.044 659 I HN 0.228 nan 8.210 nan 0.000 0.408 660 K N -0.403 119.995 120.400 -0.004 0.000 2.057 660 K HA -0.252 4.070 4.320 0.004 0.000 0.207 660 K C 2.187 178.773 176.600 -0.024 0.000 1.049 660 K CA 1.667 57.953 56.287 -0.002 0.000 0.931 660 K CB -0.455 32.068 32.500 0.039 0.000 0.714 660 K HN 0.364 nan 8.250 nan 0.000 0.440 661 H N 1.012 120.010 119.070 -0.120 0.000 2.353 661 H HA -0.067 4.491 4.556 0.004 0.000 0.300 661 H C 2.067 177.277 175.328 -0.198 0.000 1.090 661 H CA 1.989 57.956 56.048 -0.136 0.000 1.327 661 H CB -0.076 29.601 29.762 -0.141 0.000 1.383 661 H HN 0.085 nan 8.280 nan 0.000 0.508 662 M N 0.291 119.579 119.600 -0.520 0.000 2.065 662 M HA -0.202 4.281 4.480 0.004 0.000 0.259 662 M C 1.993 178.215 176.300 -0.131 0.000 1.069 662 M CA 2.343 57.371 55.300 -0.452 0.000 1.110 662 M CB -0.074 32.252 32.600 -0.456 0.000 1.328 662 M HN 0.468 nan 8.290 nan 0.000 0.405 663 E N -0.069 120.054 120.200 -0.127 0.000 2.118 663 E HA -0.249 4.104 4.350 0.004 0.000 0.195 663 E C 1.749 178.341 176.600 -0.013 0.000 0.992 663 E CA 1.573 57.933 56.400 -0.066 0.000 0.804 663 E CB -0.562 29.090 29.700 -0.081 0.000 0.741 663 E HN 0.684 nan 8.360 nan 0.000 0.458 664 N N 0.456 119.115 118.700 -0.069 0.000 2.166 664 N HA -0.183 4.559 4.740 0.004 0.000 0.186 664 N C 1.696 177.164 175.510 -0.070 0.000 1.019 664 N CA 0.675 53.694 53.050 -0.052 0.000 0.856 664 N CB 0.220 38.682 38.487 -0.042 0.000 0.993 664 N HN 0.102 nan 8.380 nan 0.000 0.426 665 E N -0.027 120.067 120.200 -0.177 0.000 2.150 665 E HA -0.156 4.196 4.350 0.004 0.000 0.193 665 E C 1.530 178.060 176.600 -0.117 0.000 0.985 665 E CA 0.787 57.061 56.400 -0.210 0.000 0.814 665 E CB -0.261 29.196 29.700 -0.404 0.000 0.752 665 E HN 0.542 nan 8.360 nan 0.000 0.466 666 Y N 1.560 121.782 120.300 -0.129 0.000 2.242 666 Y HA -0.144 4.409 4.550 0.004 0.000 0.291 666 Y C 2.533 178.410 175.900 -0.040 0.000 1.137 666 Y CA 1.591 59.655 58.100 -0.061 0.000 1.181 666 Y CB -0.084 38.349 38.460 -0.045 0.000 0.989 666 Y HN 0.085 nan 8.280 nan 0.000 0.527 667 R N -0.500 120.062 120.500 0.103 0.000 2.193 667 R HA -0.038 4.304 4.340 0.004 0.000 0.213 667 R C 1.725 178.036 176.300 0.019 0.000 1.055 667 R CA 1.522 57.654 56.100 0.054 0.000 0.995 667 R CB -1.141 29.180 30.300 0.036 0.000 0.893 667 R HN 0.504 nan 8.270 nan 0.000 0.459 668 C N -2.049 117.249 119.300 -0.003 0.000 3.403 668 C HA 0.473 4.935 4.460 0.004 0.000 0.317 668 C C 1.997 176.968 174.990 -0.032 0.000 1.346 668 C CA -0.616 58.397 59.018 -0.009 0.000 1.743 668 C CB 0.037 27.781 27.740 0.006 0.000 2.308 668 C HN 0.464 nan 8.230 nan 0.000 0.675 669 R N 0.433 120.893 120.500 -0.066 0.000 2.453 669 R HA 0.363 4.705 4.340 0.004 0.000 0.233 669 R C 1.565 177.791 176.300 -0.122 0.000 0.895 669 R CA 0.984 57.025 56.100 -0.099 0.000 1.028 669 R CB 0.447 30.664 30.300 -0.139 0.000 1.255 669 R HN 0.656 nan 8.270 nan 0.000 0.571 670 G N -0.103 108.623 108.800 -0.123 0.000 2.132 670 G HA2 -0.130 3.832 3.960 0.004 0.000 0.234 670 G HA3 -0.130 3.832 3.960 0.004 0.000 0.234 670 G C 0.124 174.865 174.900 -0.265 0.000 0.989 670 G CA 0.040 45.066 45.100 -0.123 0.000 0.676 670 G HN 0.812 nan 8.290 nan 0.000 0.522 671 G N -2.416 106.075 108.800 -0.515 0.000 2.336 671 G HA2 0.524 4.486 3.960 0.004 0.000 0.300 671 G HA3 0.524 4.486 3.960 0.004 0.000 0.300 671 G C -0.865 173.622 174.900 -0.687 0.000 1.375 671 G CA 0.343 44.879 45.100 -0.939 0.000 0.885 671 G HN 1.818 nan 8.290 nan 0.000 0.599 672 C N 2.442 121.393 119.300 -0.581 0.000 3.102 672 C HA 0.629 5.091 4.460 0.004 0.000 0.363 672 C C -2.451 172.432 174.990 -0.178 0.000 1.048 672 C CA -1.143 57.716 59.018 -0.265 0.000 1.330 672 C CB 0.675 28.323 27.740 -0.153 0.000 1.771 672 C HN 0.698 nan 8.230 nan 0.000 0.526 673 P HA 0.375 nan 4.420 nan 0.000 0.264 673 P C -0.605 176.593 177.300 -0.171 0.000 1.193 673 P CA 0.661 63.397 63.100 -0.608 0.000 0.763 673 P CB 1.054 32.178 31.700 -0.960 0.000 0.810 674 A N 2.451 125.240 122.820 -0.052 0.000 2.488 674 A HA 0.399 4.722 4.320 0.004 0.000 0.298 674 A C -1.091 176.552 177.584 0.097 0.000 1.044 674 A CA -0.565 51.534 52.037 0.104 0.000 0.693 674 A CB 1.306 20.496 19.000 0.318 0.000 1.272 674 A HN 0.462 nan 8.150 nan 0.000 0.402 675 D N 2.011 122.459 120.400 0.080 0.000 2.443 675 D HA 0.136 4.779 4.640 0.004 0.000 0.221 675 D C 0.793 177.226 176.300 0.221 0.000 1.097 675 D CA -0.484 53.595 54.000 0.132 0.000 0.865 675 D CB 0.388 41.219 40.800 0.052 0.000 1.034 675 D HN 0.602 nan 8.370 nan 0.000 0.511 676 W N 3.893 125.234 121.300 0.068 0.000 2.321 676 W HA -0.277 4.385 4.660 0.004 0.000 0.306 676 W C 1.734 178.291 176.519 0.064 0.000 1.217 676 W CA 1.240 58.614 57.345 0.048 0.000 1.257 676 W CB 0.009 29.476 29.460 0.012 0.000 1.145 676 W HN 0.314 nan 8.180 nan 0.000 0.509 677 V N -0.550 119.672 119.914 0.513 0.000 2.469 677 V HA -0.316 3.806 4.120 0.004 0.000 0.251 677 V C 1.517 177.729 176.094 0.197 0.000 1.064 677 V CA 2.109 64.649 62.300 0.401 0.000 1.066 677 V CB -0.883 31.181 31.823 0.401 0.000 0.667 677 V HN 0.319 nan 8.190 nan 0.000 0.461 678 W N -1.553 119.742 121.300 -0.007 0.000 2.683 678 W HA 0.243 4.905 4.660 0.004 0.000 0.267 678 W C 2.156 178.580 176.519 -0.159 0.000 1.243 678 W CA -0.114 57.196 57.345 -0.059 0.000 1.380 678 W CB -0.099 29.349 29.460 -0.020 0.000 1.063 678 W HN 0.070 nan 8.180 nan 0.000 0.599 679 I N 0.022 120.576 120.570 -0.026 0.000 2.252 679 I HA -0.101 4.072 4.170 0.004 0.000 0.245 679 I C 0.710 176.635 176.117 -0.319 0.000 1.102 679 I CA 0.860 62.012 61.300 -0.247 0.000 1.385 679 I CB -1.586 36.191 38.000 -0.373 0.000 1.064 679 I HN -0.415 nan 8.210 nan 0.000 0.414 680 V N 3.735 123.371 119.914 -0.462 0.000 2.529 680 V HA 0.058 4.180 4.120 0.004 0.000 0.292 680 V C -1.889 174.026 176.094 -0.298 0.000 1.028 680 V CA -0.974 61.038 62.300 -0.481 0.000 1.074 680 V CB 0.017 31.317 31.823 -0.872 0.000 0.958 680 V HN 0.131 nan 8.190 nan 0.000 0.481 681 P HA 0.118 nan 4.420 nan 0.000 0.269 681 P C -1.845 175.316 177.300 -0.231 0.000 1.215 681 P CA -1.055 61.907 63.100 -0.229 0.000 0.780 681 P CB 0.076 31.628 31.700 -0.247 0.000 0.898 682 P HA -0.011 nan 4.420 nan 0.000 0.247 682 P C -0.086 177.096 177.300 -0.197 0.000 1.225 682 P CA 1.122 64.100 63.100 -0.203 0.000 0.768 682 P CB -0.082 31.493 31.700 -0.207 0.000 1.020 683 M N -4.929 114.520 119.600 -0.251 0.000 2.578 683 M HA 0.467 4.949 4.480 0.004 0.000 0.276 683 M C -0.396 175.762 176.300 -0.237 0.000 1.245 683 M CA -0.572 54.587 55.300 -0.235 0.000 0.871 683 M CB 1.741 34.178 32.600 -0.272 0.000 1.722 683 M HN -0.356 nan 8.290 nan 0.000 0.473 684 S N 0.523 116.138 115.700 -0.141 0.000 3.419 684 S HA -0.202 4.271 4.470 0.004 0.000 0.350 684 S C 1.145 175.688 174.600 -0.095 0.000 1.128 684 S CA 1.049 59.204 58.200 -0.075 0.000 0.999 684 S CB -2.065 61.153 63.200 0.031 0.000 0.923 684 S HN 1.247 nan 8.310 nan 0.000 0.522 685 G N 2.344 111.062 108.800 -0.136 0.000 2.732 685 G HA2 -0.385 3.578 3.960 0.004 0.000 0.222 685 G HA3 -0.385 3.578 3.960 0.004 0.000 0.222 685 G C 1.440 176.187 174.900 -0.256 0.000 1.203 685 G CA 1.762 46.789 45.100 -0.123 0.000 0.780 685 G HN 1.343 nan 8.290 nan 0.000 0.621 686 S N 0.669 115.922 115.700 -0.746 0.000 2.603 686 S HA 0.062 4.534 4.470 0.004 0.000 0.229 686 S C 1.971 176.531 174.600 -0.066 0.000 0.972 686 S CA 0.928 58.575 58.200 -0.923 0.000 0.935 686 S CB -0.396 62.028 63.200 -1.294 0.000 0.769 686 S HN 0.824 nan 8.310 nan 0.000 0.536 687 I N 0.589 121.160 120.570 0.003 0.000 3.855 687 I HA 0.299 4.472 4.170 0.004 0.000 0.327 687 I C 0.019 176.271 176.117 0.226 0.000 1.359 687 I CA -0.441 60.942 61.300 0.138 0.000 1.142 687 I CB -0.487 37.592 38.000 0.130 0.000 1.041 687 I HN 0.195 nan 8.210 nan 0.000 0.403 688 T N -2.184 112.500 114.554 0.217 0.000 2.863 688 T HA 0.480 4.832 4.350 0.004 0.000 0.285 688 T C -1.782 173.097 174.700 0.298 0.000 1.009 688 T CA -1.855 60.385 62.100 0.233 0.000 0.989 688 T CB 2.024 70.978 68.868 0.142 0.000 1.004 688 T HN -0.134 nan 8.240 nan 0.000 0.455 689 P HA -0.123 nan 4.420 nan 0.000 0.218 689 P C 1.821 179.322 177.300 0.334 0.000 1.148 689 P CA 1.143 64.441 63.100 0.329 0.000 0.822 689 P CB -0.355 31.482 31.700 0.227 0.000 0.784 690 V N -3.801 116.254 119.914 0.234 0.000 2.720 690 V HA -0.206 3.917 4.120 0.004 0.000 0.256 690 V C 2.368 178.514 176.094 0.087 0.000 1.082 690 V CA 1.298 63.691 62.300 0.155 0.000 1.101 690 V CB -2.246 29.587 31.823 0.018 0.000 0.693 690 V HN -0.111 nan 8.190 nan 0.000 0.479 691 F N 1.733 121.648 119.950 -0.058 0.000 2.134 691 F HA -0.132 4.397 4.527 0.003 0.000 0.299 691 F C 2.468 178.342 175.800 0.124 0.000 1.097 691 F CA 2.149 60.108 58.000 -0.068 0.000 1.264 691 F CB -0.243 38.599 39.000 -0.264 0.000 1.001 691 F HN 0.270 nan 8.300 nan 0.000 0.479 692 H N -0.983 118.390 119.070 0.504 0.000 2.533 692 H HA 0.100 4.658 4.556 0.003 0.000 0.271 692 H C 0.251 175.820 175.328 0.402 0.000 1.000 692 H CA 0.163 56.472 56.048 0.434 0.000 1.149 692 H CB -0.188 29.817 29.762 0.405 0.000 1.375 692 H HN 0.243 nan 8.280 nan 0.000 0.582 693 Q N 2.065 122.128 119.800 0.438 0.000 2.340 693 Q HA 0.144 4.486 4.340 0.004 0.000 0.259 693 Q C -0.558 175.671 176.000 0.382 0.000 0.964 693 Q CA -0.388 55.632 55.803 0.362 0.000 0.900 693 Q CB 0.704 29.622 28.738 0.300 0.000 1.228 693 Q HN 0.240 nan 8.270 nan 0.000 0.449 694 E N 3.749 124.124 120.200 0.292 0.000 2.373 694 E HA 0.237 4.589 4.350 0.004 0.000 0.267 694 E C -0.424 176.316 176.600 0.233 0.000 1.032 694 E CA 0.288 56.826 56.400 0.231 0.000 0.889 694 E CB 0.832 30.649 29.700 0.195 0.000 0.984 694 E HN 0.609 nan 8.360 nan 0.000 0.425 695 M N 2.271 122.017 119.600 0.244 0.000 2.658 695 M HA 0.456 4.938 4.480 0.004 0.000 0.295 695 M C -0.992 175.430 176.300 0.203 0.000 1.248 695 M CA -0.786 54.671 55.300 0.262 0.000 0.843 695 M CB 1.752 34.551 32.600 0.331 0.000 1.749 695 M HN 0.236 nan 8.290 nan 0.000 0.464 696 L N 1.482 122.830 121.223 0.208 0.000 2.349 696 L HA 0.498 4.840 4.340 0.004 0.000 0.278 696 L C -0.798 176.124 176.870 0.087 0.000 0.996 696 L CA -0.400 54.555 54.840 0.191 0.000 0.825 696 L CB 1.765 43.998 42.059 0.289 0.000 1.243 696 L HN 0.718 nan 8.230 nan 0.000 0.412 697 N N 3.091 121.847 118.700 0.092 0.000 2.408 697 N HA 0.591 5.333 4.740 0.004 0.000 0.280 697 N C -1.722 173.840 175.510 0.087 0.000 1.002 697 N CA -0.404 52.635 53.050 -0.018 0.000 0.907 697 N CB 1.322 39.827 38.487 0.030 0.000 1.161 697 N HN 0.478 nan 8.380 nan 0.000 0.488 698 Y N -0.063 120.248 120.300 0.019 0.000 2.656 698 Y HA 0.462 5.014 4.550 0.003 0.000 0.334 698 Y C -1.298 174.596 175.900 -0.010 0.000 1.179 698 Y CA -1.357 56.749 58.100 0.009 0.000 1.050 698 Y CB 0.716 39.192 38.460 0.028 0.000 1.308 698 Y HN 0.195 nan 8.280 nan 0.000 0.456 699 R N 2.225 122.831 120.500 0.178 0.000 2.312 699 R HA 0.735 5.077 4.340 0.004 0.000 0.311 699 R C -1.369 174.991 176.300 0.101 0.000 1.004 699 R CA -0.754 55.389 56.100 0.071 0.000 0.902 699 R CB 1.472 31.787 30.300 0.026 0.000 1.073 699 R HN 0.704 nan 8.270 nan 0.000 0.457 700 L N 1.603 122.849 121.223 0.039 0.000 2.370 700 L HA 0.497 4.840 4.340 0.004 0.000 0.266 700 L C 0.186 177.049 176.870 -0.013 0.000 1.002 700 L CA -0.927 53.934 54.840 0.035 0.000 0.818 700 L CB 2.478 44.562 42.059 0.041 0.000 1.325 700 L HN 0.703 nan 8.230 nan 0.000 0.418 701 T N -0.921 113.633 114.554 -0.001 0.000 2.918 701 T HA 0.625 4.977 4.350 0.004 0.000 0.286 701 T C -2.617 172.096 174.700 0.022 0.000 1.026 701 T CA -2.184 59.904 62.100 -0.019 0.000 1.031 701 T CB 1.677 70.539 68.868 -0.010 0.000 1.046 701 T HN 0.186 nan 8.240 nan 0.000 0.479 702 P HA 0.293 nan 4.420 nan 0.000 0.270 702 P C -0.533 176.661 177.300 -0.177 0.000 1.227 702 P CA -0.132 62.902 63.100 -0.109 0.000 0.788 702 P CB 0.400 32.019 31.700 -0.135 0.000 0.926 703 S N -0.467 115.076 115.700 -0.261 0.000 2.588 703 S HA 0.615 5.087 4.470 0.004 0.000 0.269 703 S C -1.492 172.885 174.600 -0.372 0.000 1.157 703 S CA -0.852 57.183 58.200 -0.276 0.000 0.824 703 S CB 0.664 63.781 63.200 -0.139 0.000 1.126 703 S HN 0.143 nan 8.310 nan 0.000 0.464 704 F N 1.354 121.242 119.950 -0.103 0.000 2.427 704 F HA 0.597 5.126 4.527 0.004 0.000 0.346 704 F C 0.741 176.452 175.800 -0.149 0.000 1.120 704 F CA -0.323 57.625 58.000 -0.087 0.000 1.033 704 F CB 1.440 40.375 39.000 -0.108 0.000 1.126 704 F HN 0.515 nan 8.300 nan 0.000 0.462 705 E N 2.514 122.758 120.200 0.073 0.000 2.320 705 E HA 0.301 4.653 4.350 0.004 0.000 0.264 705 E C -1.138 175.446 176.600 -0.028 0.000 0.923 705 E CA -0.859 55.499 56.400 -0.071 0.000 0.796 705 E CB 2.025 31.712 29.700 -0.023 0.000 1.262 705 E HN 0.506 nan 8.360 nan 0.000 0.428 706 Y N 0.680 120.992 120.300 0.020 0.000 2.298 706 Y HA 0.169 4.721 4.550 0.004 0.000 0.329 706 Y C 1.012 176.899 175.900 -0.021 0.000 1.293 706 Y CA -0.314 57.782 58.100 -0.007 0.000 1.388 706 Y CB 1.067 39.513 38.460 -0.023 0.000 1.309 706 Y HN 0.296 nan 8.280 nan 0.000 0.544 707 Q N 0.628 120.504 119.800 0.127 0.000 2.462 707 Q HA 0.556 4.898 4.340 0.004 0.000 0.285 707 Q C -3.106 172.843 176.000 -0.084 0.000 1.035 707 Q CA -2.445 53.366 55.803 0.012 0.000 0.799 707 Q CB 1.623 30.357 28.738 -0.006 0.000 1.452 707 Q HN 0.298 nan 8.270 nan 0.000 0.404 708 P HA 0.060 nan 4.420 nan 0.000 0.268 708 P C -0.908 176.167 177.300 -0.376 0.000 1.208 708 P CA -0.050 62.924 63.100 -0.210 0.000 0.777 708 P CB 0.384 31.983 31.700 -0.169 0.000 0.875 709 D N 3.264 123.322 120.400 -0.570 0.000 2.458 709 D HA -0.025 4.617 4.640 0.004 0.000 0.243 709 D C -1.082 174.602 176.300 -1.026 0.000 1.146 709 D CA -0.745 52.611 54.000 -1.074 0.000 0.877 709 D CB 0.610 40.356 40.800 -1.757 0.000 1.176 709 D HN 0.277 nan 8.370 nan 0.000 0.461 710 P HA -0.158 nan 4.420 nan 0.000 0.216 710 P C 1.403 178.187 177.300 -0.860 0.000 1.150 710 P CA 1.255 63.772 63.100 -0.973 0.000 0.837 710 P CB -0.162 30.661 31.700 -1.462 0.000 0.786 711 W N 0.755 121.585 121.300 -0.783 0.000 2.611 711 W HA 0.073 4.735 4.660 0.004 0.000 0.251 711 W C 1.214 177.744 176.519 0.017 0.000 1.265 711 W CA 0.536 57.720 57.345 -0.269 0.000 1.295 711 W CB -2.327 27.134 29.460 0.001 0.000 1.129 711 W HN -0.053 nan 8.180 nan 0.000 0.630 712 N N -0.219 118.410 118.700 -0.119 0.000 2.325 712 N HA -0.017 4.725 4.740 0.004 0.000 0.182 712 N C 1.502 177.017 175.510 0.007 0.000 1.088 712 N CA 1.200 54.262 53.050 0.020 0.000 0.879 712 N CB 0.203 38.641 38.487 -0.082 0.000 0.983 712 N HN 0.303 nan 8.380 nan 0.000 0.471 713 T N -3.382 111.143 114.554 -0.049 0.000 2.987 713 T HA 0.017 4.369 4.350 0.004 0.000 0.248 713 T C 0.545 175.261 174.700 0.027 0.000 0.997 713 T CA -0.198 61.888 62.100 -0.023 0.000 1.013 713 T CB -0.303 68.519 68.868 -0.078 0.000 1.077 713 T HN 0.058 nan 8.240 nan 0.000 0.483 714 H N 1.637 120.661 119.070 -0.076 0.000 3.094 714 H HA 0.323 4.881 4.556 0.004 0.000 0.320 714 H C -0.592 174.699 175.328 -0.062 0.000 1.000 714 H CA 0.078 56.068 56.048 -0.097 0.000 1.413 714 H CB 0.293 29.976 29.762 -0.131 0.000 1.405 714 H HN 0.091 nan 8.280 nan 0.000 0.586 715 V N 7.587 127.097 119.914 -0.674 0.000 2.320 715 V HA 0.032 4.154 4.120 0.004 0.000 0.265 715 V C -0.300 175.344 176.094 -0.751 0.000 1.048 715 V CA -0.483 61.549 62.300 -0.445 0.000 0.865 715 V CB -0.499 31.175 31.823 -0.249 0.000 1.043 715 V HN 0.739 nan 8.190 nan 0.000 0.474 716 W N 5.692 126.782 121.300 -0.351 0.000 2.193 716 W HA 0.270 4.932 4.660 0.004 0.000 0.338 716 W C 0.805 177.271 176.519 -0.088 0.000 1.310 716 W CA -0.064 57.203 57.345 -0.130 0.000 1.243 716 W CB 0.489 29.976 29.460 0.046 0.000 1.165 716 W HN 0.319 nan 8.180 nan 0.000 0.566 717 K N 0.000 120.514 120.400 0.189 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.351 56.287 0.107 0.000 0.838 717 K CB 0.000 32.532 32.500 0.053 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543