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 2g6j_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMNP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.577 176.300 0.462 0.000 0.893 299 R CA 0.000 56.295 56.100 0.325 0.000 0.921 299 R CB 0.000 30.522 30.300 0.370 0.000 0.687 300 F N 2.632 122.652 119.950 0.116 0.000 2.404 300 F HA 0.567 4.932 4.527 -0.270 0.000 0.354 300 F C -0.046 175.814 175.800 0.100 0.000 1.122 300 F CA -0.742 57.343 58.000 0.142 0.000 1.080 300 F CB 1.215 40.258 39.000 0.071 0.000 1.131 300 F HN 0.010 nan 8.300 nan 0.000 0.471 301 L N 3.469 124.816 121.223 0.206 0.000 2.322 301 L HA 0.618 4.796 4.340 -0.271 0.000 0.269 301 L C -0.408 176.519 176.870 0.096 0.000 1.012 301 L CA -1.002 53.884 54.840 0.076 0.000 0.815 301 L CB 2.011 44.007 42.059 -0.105 0.000 1.295 301 L HN 0.475 nan 8.230 nan 0.000 0.438 302 K N 0.833 121.266 120.400 0.056 0.000 2.375 302 K HA 0.730 4.888 4.320 -0.271 0.000 0.249 302 K C -1.478 175.121 176.600 -0.001 0.000 0.942 302 K CA -0.809 55.495 56.287 0.027 0.000 0.806 302 K CB 2.873 35.377 32.500 0.008 0.000 1.227 302 K HN 0.381 nan 8.250 nan 0.000 0.430 303 V N -1.129 118.750 119.914 -0.058 0.000 2.638 303 V HA 0.559 4.516 4.120 -0.271 0.000 0.306 303 V C -0.849 175.169 176.094 -0.126 0.000 1.052 303 V CA -0.927 61.339 62.300 -0.057 0.000 0.885 303 V CB 1.571 33.368 31.823 -0.044 0.000 0.999 303 V HN 0.744 nan 8.190 nan 0.000 0.424 304 K N 3.569 123.893 120.400 -0.127 0.000 2.221 304 K HA 0.423 4.581 4.320 -0.271 0.000 0.258 304 K C -0.716 175.750 176.600 -0.222 0.000 0.944 304 K CA -0.640 55.484 56.287 -0.273 0.000 0.823 304 K CB 1.644 33.825 32.500 -0.531 0.000 1.113 304 K HN 0.901 nan 8.250 nan 0.000 0.431 305 N N 4.155 122.755 118.700 -0.166 0.000 2.414 305 N HA 0.053 4.631 4.740 -0.271 0.000 0.256 305 N C -0.350 175.135 175.510 -0.043 0.000 1.029 305 N CA -0.259 52.800 53.050 0.016 0.000 0.948 305 N CB 0.421 38.936 38.487 0.047 0.000 1.102 305 N HN 0.645 nan 8.380 nan 0.000 0.496 306 W N 2.305 123.686 121.300 0.136 0.000 3.310 306 W HA 0.114 4.612 4.660 -0.271 0.000 0.259 306 W C 1.829 178.402 176.519 0.089 0.000 1.324 306 W CA -0.231 57.185 57.345 0.120 0.000 1.636 306 W CB 0.260 29.813 29.460 0.155 0.000 1.104 306 W HN 0.678 nan 8.180 nan 0.000 0.722 307 E N -0.578 119.738 120.200 0.193 0.000 2.332 307 E HA -0.074 4.114 4.350 -0.271 0.000 0.202 307 E C 1.862 178.475 176.600 0.022 0.000 0.877 307 E CA 1.409 57.836 56.400 0.046 0.000 0.979 307 E CB 0.161 29.808 29.700 -0.088 0.000 0.969 307 E HN 0.155 nan 8.360 nan 0.000 0.495 308 T N -2.325 112.241 114.554 0.020 0.000 3.023 308 T HA 0.135 4.323 4.350 -0.271 0.000 0.253 308 T C 0.495 175.170 174.700 -0.041 0.000 1.038 308 T CA 0.287 62.383 62.100 -0.007 0.000 0.962 308 T CB 0.354 69.222 68.868 0.001 0.000 1.018 308 T HN 0.051 nan 8.240 nan 0.000 0.521 309 D N 0.483 120.836 120.400 -0.078 0.000 3.059 309 D HA -0.131 4.347 4.640 -0.271 0.000 0.220 309 D C -0.069 176.145 176.300 -0.142 0.000 1.169 309 D CA 0.381 54.293 54.000 -0.146 0.000 0.902 309 D CB -1.548 39.188 40.800 -0.107 0.000 1.116 309 D HN 0.402 nan 8.370 nan 0.000 0.417 310 V N 0.537 120.383 119.914 -0.112 0.000 2.811 310 V HA 0.235 4.192 4.120 -0.271 0.000 0.302 310 V C 0.914 176.918 176.094 -0.150 0.000 1.063 310 V CA -0.081 62.155 62.300 -0.108 0.000 1.088 310 V CB 1.972 33.746 31.823 -0.081 0.000 0.982 310 V HN -0.041 nan 8.190 nan 0.000 0.485 311 V N 5.968 125.797 119.914 -0.142 0.000 2.447 311 V HA 0.408 4.366 4.120 -0.271 0.000 0.292 311 V C -0.307 175.689 176.094 -0.164 0.000 1.021 311 V CA -0.383 61.821 62.300 -0.159 0.000 0.850 311 V CB 1.419 33.162 31.823 -0.133 0.000 1.005 311 V HN 0.603 nan 8.190 nan 0.000 0.426 312 L N 3.530 124.592 121.223 -0.267 0.000 2.343 312 L HA 0.670 4.848 4.340 -0.271 0.000 0.275 312 L C 0.282 177.040 176.870 -0.187 0.000 1.056 312 L CA -0.315 54.313 54.840 -0.354 0.000 0.804 312 L CB 1.842 43.316 42.059 -0.975 0.000 1.203 312 L HN 0.511 nan 8.230 nan 0.000 0.440 313 T N 0.233 114.817 114.554 0.050 0.000 2.770 313 T HA 0.183 4.371 4.350 -0.271 0.000 0.283 313 T C -0.574 174.338 174.700 0.354 0.000 0.988 313 T CA -0.524 61.681 62.100 0.176 0.000 0.957 313 T CB 1.327 70.287 68.868 0.153 0.000 0.930 313 T HN 0.430 nan 8.240 nan 0.000 0.443 314 D N 2.325 122.940 120.400 0.358 0.000 2.249 314 D HA 0.232 4.709 4.640 -0.271 0.000 0.246 314 D C 0.785 177.151 176.300 0.110 0.000 1.114 314 D CA -0.236 53.940 54.000 0.292 0.000 0.854 314 D CB 1.505 42.505 40.800 0.334 0.000 1.132 314 D HN 0.644 nan 8.370 nan 0.000 0.461 315 T N 0.957 115.469 114.554 -0.070 0.000 2.954 315 T HA -0.040 4.148 4.350 -0.271 0.000 0.252 315 T C 1.815 176.284 174.700 -0.385 0.000 0.983 315 T CA -0.277 61.604 62.100 -0.365 0.000 0.941 315 T CB 0.066 68.696 68.868 -0.397 0.000 1.141 315 T HN 0.244 nan 8.240 nan 0.000 0.500 316 L N 3.297 124.382 121.223 -0.230 0.000 2.127 316 L HA -0.096 4.082 4.340 -0.271 0.000 0.211 316 L C 2.509 179.160 176.870 -0.365 0.000 1.089 316 L CA 1.946 56.654 54.840 -0.220 0.000 0.757 316 L CB -0.956 41.044 42.059 -0.098 0.000 0.899 316 L HN 0.597 nan 8.230 nan 0.000 0.434 317 H N -1.151 117.530 119.070 -0.648 0.000 2.521 317 H HA -0.111 4.283 4.556 -0.271 0.000 0.286 317 H C 1.978 176.971 175.328 -0.558 0.000 1.034 317 H CA 1.315 56.684 56.048 -1.132 0.000 1.278 317 H CB -0.700 28.280 29.762 -1.302 0.000 1.386 317 H HN 0.445 nan 8.280 nan 0.000 0.567 318 L N 0.755 121.324 121.223 -1.090 0.000 2.127 318 L HA -0.150 4.027 4.340 -0.271 0.000 0.211 318 L C 2.133 178.778 176.870 -0.375 0.000 1.089 318 L CA 1.512 55.917 54.840 -0.725 0.000 0.757 318 L CB -0.313 41.374 42.059 -0.620 0.000 0.899 318 L HN 0.208 nan 8.230 nan 0.000 0.434 319 K N -0.304 119.907 120.400 -0.314 0.000 2.487 319 K HA 0.043 4.201 4.320 -0.271 0.000 0.192 319 K C 0.929 177.463 176.600 -0.109 0.000 1.027 319 K CA -0.139 56.047 56.287 -0.168 0.000 1.054 319 K CB 0.094 32.519 32.500 -0.126 0.000 0.824 319 K HN 0.080 nan 8.250 nan 0.000 0.510 320 S N 0.759 116.369 115.700 -0.150 0.000 2.561 320 S HA -0.085 4.223 4.470 -0.271 0.000 0.294 320 S C 1.060 175.656 174.600 -0.007 0.000 1.294 320 S CA 0.389 58.561 58.200 -0.046 0.000 1.055 320 S CB 0.753 63.919 63.200 -0.057 0.000 0.819 320 S HN 0.376 nan 8.310 nan 0.000 0.503 321 T N 4.709 119.282 114.554 0.032 0.000 3.571 321 T HA 0.312 4.500 4.350 -0.271 0.000 0.217 321 T C 0.823 175.544 174.700 0.036 0.000 0.925 321 T CA 0.052 62.171 62.100 0.030 0.000 1.376 321 T CB -0.840 68.051 68.868 0.038 0.000 1.375 321 T HN 0.592 nan 8.240 nan 0.000 0.404 322 L N 1.851 123.097 121.223 0.039 0.000 2.424 322 L HA 0.206 4.384 4.340 -0.271 0.000 0.274 322 L C 0.751 177.646 176.870 0.042 0.000 1.284 322 L CA 0.087 54.948 54.840 0.035 0.000 0.819 322 L CB -0.137 41.938 42.059 0.026 0.000 1.081 322 L HN 0.517 nan 8.230 nan 0.000 0.577 323 E N -0.836 119.386 120.200 0.038 0.000 2.280 323 E HA 0.175 4.363 4.350 -0.271 0.000 0.261 323 E C 0.335 176.962 176.600 0.046 0.000 1.088 323 E CA 0.091 56.516 56.400 0.042 0.000 0.915 323 E CB 1.163 30.885 29.700 0.037 0.000 1.141 323 E HN 0.721 nan 8.360 nan 0.000 0.433 324 T N -2.525 112.060 114.554 0.051 0.000 3.023 324 T HA 0.272 4.460 4.350 -0.271 0.000 0.253 324 T C 1.320 176.048 174.700 0.047 0.000 1.038 324 T CA 0.280 62.411 62.100 0.052 0.000 0.962 324 T CB 0.358 69.266 68.868 0.066 0.000 1.018 324 T HN 0.768 nan 8.240 nan 0.000 0.521 325 G N 0.480 109.308 108.800 0.046 0.000 2.199 325 G HA2 -0.255 3.543 3.960 -0.271 0.000 0.254 325 G HA3 -0.255 3.543 3.960 -0.271 0.000 0.254 325 G C 0.253 175.181 174.900 0.048 0.000 0.982 325 G CA -0.060 45.068 45.100 0.046 0.000 0.632 325 G HN 0.745 nan 8.290 nan 0.000 0.529 326 C N 0.310 119.639 119.300 0.049 0.000 2.407 326 C HA 1.020 5.318 4.460 -0.271 0.000 0.366 326 C C 0.844 175.863 174.990 0.049 0.000 1.213 326 C CA 0.409 59.456 59.018 0.049 0.000 2.011 326 C CB 1.400 29.168 27.740 0.047 0.000 2.306 326 C HN 1.076 nan 8.230 nan 0.000 0.527 327 T N -1.599 112.987 114.554 0.052 0.000 2.696 327 T HA 0.409 4.597 4.350 -0.271 0.000 0.291 327 T C 0.106 174.828 174.700 0.037 0.000 1.095 327 T CA -0.370 61.762 62.100 0.053 0.000 1.026 327 T CB 1.055 69.973 68.868 0.084 0.000 1.390 327 T HN 0.470 nan 8.240 nan 0.000 0.513 328 E N -0.423 119.781 120.200 0.007 0.000 2.285 328 E HA 0.053 4.240 4.350 -0.271 0.000 0.194 328 E C 1.756 178.313 176.600 -0.073 0.000 0.997 328 E CA 0.907 57.273 56.400 -0.055 0.000 0.845 328 E CB -0.177 29.451 29.700 -0.121 0.000 0.782 328 E HN 0.565 nan 8.360 nan 0.000 0.491 329 H N -0.714 118.364 119.070 0.012 0.000 2.415 329 H HA 0.307 4.700 4.556 -0.271 0.000 0.297 329 H C 0.357 175.690 175.328 0.010 0.000 1.048 329 H CA 0.675 56.729 56.048 0.010 0.000 1.365 329 H CB 0.682 30.451 29.762 0.011 0.000 1.421 329 H HN 0.114 nan 8.280 nan 0.000 0.533 330 I N 0.105 120.760 120.570 0.141 0.000 2.752 330 I HA 0.161 4.169 4.170 -0.271 0.000 0.295 330 I C -1.149 175.003 176.117 0.058 0.000 1.219 330 I CA -0.679 60.671 61.300 0.084 0.000 1.030 330 I CB 2.232 40.274 38.000 0.070 0.000 1.259 330 I HN 0.039 nan 8.210 nan 0.000 0.423 331 C N 7.477 126.802 119.300 0.042 0.000 2.329 331 C HA 0.571 4.869 4.460 -0.271 0.000 0.329 331 C C 0.596 175.610 174.990 0.039 0.000 1.275 331 C CA -0.472 58.568 59.018 0.036 0.000 1.726 331 C CB 0.644 28.396 27.740 0.020 0.000 2.291 331 C HN 0.865 nan 8.230 nan 0.000 0.514 332 M N 4.895 124.523 119.600 0.047 0.000 2.685 332 M HA 0.214 4.532 4.480 -0.271 0.000 0.355 332 M C 1.761 178.102 176.300 0.069 0.000 1.197 332 M CA 0.000 55.333 55.300 0.055 0.000 0.947 332 M CB 0.306 32.939 32.600 0.055 0.000 1.346 332 M HN 1.000 nan 8.290 nan 0.000 0.516 333 G N 1.104 109.943 108.800 0.065 0.000 2.485 333 G HA2 -0.217 3.580 3.960 -0.271 0.000 0.221 333 G HA3 -0.217 3.580 3.960 -0.271 0.000 0.221 333 G C 1.345 176.322 174.900 0.128 0.000 1.115 333 G CA 1.463 46.615 45.100 0.086 0.000 0.751 333 G HN 0.584 nan 8.290 nan 0.000 0.567 334 S N -0.246 115.524 115.700 0.116 0.000 2.582 334 S HA 0.411 4.719 4.470 -0.271 0.000 0.234 334 S C 0.408 175.096 174.600 0.147 0.000 0.961 334 S CA -0.637 57.651 58.200 0.146 0.000 0.953 334 S CB 0.163 63.427 63.200 0.108 0.000 0.800 334 S HN 0.036 nan 8.310 nan 0.000 0.471 335 I N 2.388 123.038 120.570 0.134 0.000 2.325 335 I HA 0.293 4.301 4.170 -0.271 0.000 0.291 335 I C 1.386 177.603 176.117 0.166 0.000 1.019 335 I CA -0.470 60.903 61.300 0.122 0.000 1.302 335 I CB 0.735 38.788 38.000 0.088 0.000 1.401 335 I HN 0.243 nan 8.210 nan 0.000 0.485 336 M N 5.589 125.298 119.600 0.183 0.000 2.089 336 M HA -0.247 4.071 4.480 -0.271 0.000 0.257 336 M C 0.537 176.951 176.300 0.189 0.000 1.071 336 M CA 2.027 57.470 55.300 0.238 0.000 1.096 336 M CB -0.269 32.427 32.600 0.159 0.000 1.330 336 M HN 0.687 nan 8.290 nan 0.000 0.403 337 N N 0.008 118.776 118.700 0.114 0.000 2.685 337 N HA 0.367 4.945 4.740 -0.271 0.000 0.252 337 N C -2.688 172.874 175.510 0.086 0.000 1.261 337 N CA -1.232 51.891 53.050 0.122 0.000 0.768 337 N CB 0.661 39.175 38.487 0.044 0.000 1.304 337 N HN 0.054 nan 8.380 nan 0.000 0.536 349 R N 3.163 123.661 120.500 -0.004 0.000 2.643 349 R HA 0.441 4.619 4.340 -0.271 0.000 0.270 349 R C 0.382 176.694 176.300 0.019 0.000 1.061 349 R CA 0.527 56.632 56.100 0.008 0.000 1.107 349 R CB 1.025 31.326 30.300 0.003 0.000 0.999 349 R HN 0.930 nan 8.270 nan 0.000 0.460 350 T N -1.480 113.097 114.554 0.038 0.000 2.927 350 T HA 0.218 4.405 4.350 -0.271 0.000 0.281 350 T C 1.087 175.838 174.700 0.085 0.000 0.998 350 T CA -0.953 61.179 62.100 0.054 0.000 1.019 350 T CB 1.503 70.405 68.868 0.057 0.000 1.061 350 T HN 0.455 nan 8.240 nan 0.000 0.518 351 K N 0.452 120.922 120.400 0.116 0.000 2.044 351 K HA -0.166 3.992 4.320 -0.271 0.000 0.210 351 K C 1.642 178.478 176.600 0.393 0.000 1.049 351 K CA 2.076 58.490 56.287 0.212 0.000 0.927 351 K CB -0.332 32.340 32.500 0.286 0.000 0.713 351 K HN 0.594 nan 8.250 nan 0.000 0.443 352 D N 0.700 121.261 120.400 0.269 0.000 2.218 352 D HA -0.128 4.350 4.640 -0.271 0.000 0.204 352 D C 1.934 178.353 176.300 0.199 0.000 0.976 352 D CA 1.062 55.191 54.000 0.216 0.000 0.853 352 D CB -0.029 40.821 40.800 0.083 0.000 0.939 352 D HN 0.326 nan 8.370 nan 0.000 0.481 353 Q N -0.503 119.389 119.800 0.153 0.000 2.137 353 Q HA -0.023 4.154 4.340 -0.271 0.000 0.198 353 Q C 1.988 178.061 176.000 0.121 0.000 0.960 353 Q CA 0.392 56.262 55.803 0.111 0.000 0.847 353 Q CB 0.029 28.810 28.738 0.072 0.000 0.915 353 Q HN 0.189 nan 8.270 nan 0.000 0.448 354 L N -0.086 121.206 121.223 0.116 0.000 2.109 354 L HA -0.053 4.125 4.340 -0.271 0.000 0.207 354 L C 1.774 178.675 176.870 0.051 0.000 1.086 354 L CA 1.436 56.314 54.840 0.063 0.000 0.760 354 L CB -0.421 41.636 42.059 -0.004 0.000 0.910 354 L HN 0.059 nan 8.230 nan 0.000 0.437 355 F N 0.235 120.199 119.950 0.023 0.000 2.065 355 F HA -0.212 4.154 4.527 -0.269 0.000 0.298 355 F C -0.139 175.667 175.800 0.009 0.000 1.112 355 F CA 2.244 60.239 58.000 -0.009 0.000 1.212 355 F CB -2.159 36.833 39.000 -0.014 0.000 0.975 355 F HN 0.190 nan 8.300 nan 0.000 0.476 356 P HA -0.185 nan 4.420 nan 0.000 0.213 356 P C 1.926 179.306 177.300 0.133 0.000 1.170 356 P CA 1.605 64.794 63.100 0.148 0.000 0.898 356 P CB -0.122 31.648 31.700 0.117 0.000 0.787 357 L N -1.002 120.297 121.223 0.126 0.000 2.013 357 L HA -0.237 3.941 4.340 -0.271 0.000 0.212 357 L C 2.539 179.519 176.870 0.182 0.000 1.073 357 L CA 1.868 56.788 54.840 0.134 0.000 0.753 357 L CB -1.441 40.682 42.059 0.107 0.000 0.890 357 L HN -0.039 nan 8.230 nan 0.000 0.432 358 A N 0.146 123.058 122.820 0.154 0.000 1.883 358 A HA -0.271 3.887 4.320 -0.271 0.000 0.217 358 A C 2.436 180.118 177.584 0.163 0.000 1.186 358 A CA 2.137 54.261 52.037 0.145 0.000 0.624 358 A CB -0.514 18.378 19.000 -0.179 0.000 0.822 358 A HN 0.373 nan 8.150 nan 0.000 0.444 359 K N -0.200 120.275 120.400 0.125 0.000 2.057 359 K HA -0.213 3.945 4.320 -0.271 0.000 0.207 359 K C 2.104 178.805 176.600 0.170 0.000 1.049 359 K CA 1.660 58.028 56.287 0.133 0.000 0.931 359 K CB -0.197 32.373 32.500 0.116 0.000 0.714 359 K HN 0.651 nan 8.250 nan 0.000 0.440 360 E N -0.221 120.085 120.200 0.176 0.000 2.058 360 E HA -0.233 3.955 4.350 -0.271 0.000 0.194 360 E C 1.914 178.644 176.600 0.216 0.000 0.997 360 E CA 1.296 57.802 56.400 0.177 0.000 0.801 360 E CB -0.251 29.545 29.700 0.160 0.000 0.746 360 E HN 0.356 nan 8.360 nan 0.000 0.450 361 F N 1.504 121.530 119.950 0.127 0.000 2.102 361 F HA -0.131 4.235 4.527 -0.269 0.000 0.298 361 F C 2.015 177.911 175.800 0.160 0.000 1.105 361 F CA 1.388 59.476 58.000 0.147 0.000 1.239 361 F CB -0.364 38.728 39.000 0.154 0.000 0.991 361 F HN 0.006 nan 8.300 nan 0.000 0.474 362 L N -0.135 121.086 121.223 -0.005 0.000 2.083 362 L HA -0.224 3.954 4.340 -0.271 0.000 0.209 362 L C 2.192 179.048 176.870 -0.023 0.000 1.083 362 L CA 1.381 56.207 54.840 -0.022 0.000 0.752 362 L CB -0.943 41.220 42.059 0.173 0.000 0.899 362 L HN 0.097 nan 8.230 nan 0.000 0.433 363 D N 0.158 120.607 120.400 0.081 0.000 2.092 363 D HA -0.233 4.245 4.640 -0.271 0.000 0.193 363 D C 2.280 178.643 176.300 0.105 0.000 0.994 363 D CA 1.676 55.798 54.000 0.204 0.000 0.828 363 D CB -0.263 40.774 40.800 0.395 0.000 0.963 363 D HN 0.546 nan 8.370 nan 0.000 0.450 364 Q N -0.562 119.233 119.800 -0.010 0.000 2.167 364 Q HA -0.202 3.975 4.340 -0.271 0.000 0.202 364 Q C 2.183 177.989 176.000 -0.324 0.000 0.970 364 Q CA 0.970 56.721 55.803 -0.086 0.000 0.855 364 Q CB -0.606 28.137 28.738 0.007 0.000 0.911 364 Q HN 0.371 nan 8.270 nan 0.000 0.438 365 Y N 0.768 120.647 120.300 -0.701 0.000 2.109 365 Y HA -0.222 4.166 4.550 -0.269 0.000 0.285 365 Y C 1.593 177.013 175.900 -0.799 0.000 1.131 365 Y CA 1.456 58.849 58.100 -1.178 0.000 1.121 365 Y CB -0.587 37.092 38.460 -1.302 0.000 0.987 365 Y HN 0.059 nan 8.280 nan 0.000 0.495 366 Y N -0.568 119.282 120.300 -0.750 0.000 2.333 366 Y HA -0.183 4.205 4.550 -0.270 0.000 0.290 366 Y C 3.041 178.694 175.900 -0.412 0.000 1.144 366 Y CA 1.730 59.412 58.100 -0.697 0.000 1.228 366 Y CB -0.615 37.363 38.460 -0.803 0.000 0.985 366 Y HN 0.241 nan 8.280 nan 0.000 0.542 367 S N -0.772 114.865 115.700 -0.106 0.000 2.428 367 S HA -0.162 4.146 4.470 -0.271 0.000 0.230 367 S C 2.279 176.785 174.600 -0.157 0.000 1.014 367 S CA 1.227 59.422 58.200 -0.009 0.000 0.957 367 S CB -0.517 62.652 63.200 -0.052 0.000 0.784 367 S HN 0.555 nan 8.310 nan 0.000 0.499 368 S N 1.864 117.379 115.700 -0.309 0.000 2.414 368 S HA 0.031 4.339 4.470 -0.271 0.000 0.227 368 S C 1.619 176.065 174.600 -0.257 0.000 1.022 368 S CA 0.705 58.765 58.200 -0.233 0.000 0.958 368 S CB -0.859 62.219 63.200 -0.203 0.000 0.797 368 S HN 0.775 nan 8.310 nan 0.000 0.493 369 I N -1.753 118.552 120.570 -0.441 0.000 3.806 369 I HA 0.392 4.400 4.170 -0.271 0.000 0.321 369 I C -0.084 175.922 176.117 -0.186 0.000 1.315 369 I CA -0.492 60.599 61.300 -0.349 0.000 1.148 369 I CB -0.768 36.904 38.000 -0.546 0.000 1.028 369 I HN 0.020 nan 8.210 nan 0.000 0.415 370 K N 2.171 122.498 120.400 -0.122 0.000 3.148 370 K HA -0.170 3.987 4.320 -0.271 0.000 0.267 370 K C -0.056 176.547 176.600 0.006 0.000 0.996 370 K CA 0.619 56.884 56.287 -0.036 0.000 0.737 370 K CB -1.207 31.275 32.500 -0.029 0.000 1.308 370 K HN 0.647 nan 8.250 nan 0.000 0.470 371 R N 0.161 120.682 120.500 0.035 0.000 2.599 371 R HA 0.103 4.281 4.340 -0.271 0.000 0.451 371 R C -0.361 176.025 176.300 0.143 0.000 0.988 371 R CA -0.500 55.653 56.100 0.088 0.000 1.085 371 R CB 0.250 30.617 30.300 0.113 0.000 1.452 371 R HN 0.113 nan 8.270 nan 0.000 0.596 372 F N 1.866 121.840 119.950 0.040 0.000 2.578 372 F HA 0.171 4.535 4.527 -0.271 0.000 0.381 372 F C 1.433 177.345 175.800 0.186 0.000 1.069 372 F CA 1.638 59.712 58.000 0.123 0.000 1.231 372 F CB 0.669 39.694 39.000 0.043 0.000 1.086 372 F HN 0.527 nan 8.300 nan 0.000 0.564 373 G N 3.641 112.232 108.800 -0.349 0.000 2.179 373 G HA2 -0.272 3.526 3.960 -0.271 0.000 0.257 373 G HA3 -0.272 3.526 3.960 -0.271 0.000 0.257 373 G C 0.252 175.023 174.900 -0.215 0.000 1.010 373 G CA 0.417 45.248 45.100 -0.448 0.000 0.736 373 G HN 1.141 nan 8.290 nan 0.000 0.513 374 S N -1.351 114.280 115.700 -0.115 0.000 2.686 374 S HA 0.599 4.906 4.470 -0.271 0.000 0.270 374 S C 1.431 175.949 174.600 -0.137 0.000 1.194 374 S CA 0.322 58.475 58.200 -0.078 0.000 0.990 374 S CB 1.756 64.951 63.200 -0.007 0.000 1.029 374 S HN 0.334 nan 8.310 nan 0.000 0.560 375 K N 0.057 120.400 120.400 -0.095 0.000 2.031 375 K HA -0.025 4.133 4.320 -0.271 0.000 0.205 375 K C 2.353 178.882 176.600 -0.118 0.000 1.049 375 K CA 1.071 57.295 56.287 -0.106 0.000 0.939 375 K CB -0.951 31.510 32.500 -0.064 0.000 0.717 375 K HN 0.728 nan 8.250 nan 0.000 0.438 376 A N 1.090 123.868 122.820 -0.071 0.000 1.903 376 A HA -0.288 3.869 4.320 -0.271 0.000 0.219 376 A C 2.029 179.450 177.584 -0.272 0.000 1.191 376 A CA 2.112 54.123 52.037 -0.044 0.000 0.638 376 A CB -1.194 17.872 19.000 0.110 0.000 0.823 376 A HN 0.668 nan 8.150 nan 0.000 0.451 377 H N -1.415 117.237 119.070 -0.696 0.000 2.267 377 H HA -0.174 4.220 4.556 -0.270 0.000 0.297 377 H C 2.150 177.069 175.328 -0.681 0.000 1.080 377 H CA 1.701 56.973 56.048 -1.293 0.000 1.278 377 H CB -0.105 29.108 29.762 -0.915 0.000 1.365 377 H HN 0.353 nan 8.280 nan 0.000 0.489 378 M N 0.949 120.298 119.600 -0.419 0.000 2.108 378 M HA -0.169 4.149 4.480 -0.271 0.000 0.261 378 M C 1.788 177.966 176.300 -0.204 0.000 1.066 378 M CA 1.193 56.281 55.300 -0.352 0.000 1.107 378 M CB -0.889 31.535 32.600 -0.294 0.000 1.356 378 M HN 0.367 nan 8.290 nan 0.000 0.406 379 D N -0.072 120.233 120.400 -0.159 0.000 2.092 379 D HA -0.186 4.291 4.640 -0.271 0.000 0.193 379 D C 2.085 178.349 176.300 -0.060 0.000 0.994 379 D CA 1.489 55.437 54.000 -0.087 0.000 0.828 379 D CB -0.321 40.447 40.800 -0.053 0.000 0.963 379 D HN 0.221 nan 8.370 nan 0.000 0.450 380 R N 0.477 120.942 120.500 -0.058 0.000 2.083 380 R HA -0.126 4.052 4.340 -0.271 0.000 0.237 380 R C 2.180 178.476 176.300 -0.007 0.000 1.137 380 R CA 0.919 57.030 56.100 0.018 0.000 0.951 380 R CB -0.922 29.457 30.300 0.131 0.000 0.851 380 R HN 0.157 nan 8.270 nan 0.000 0.434 381 L N 0.822 122.019 121.223 -0.042 0.000 2.079 381 L HA -0.116 4.062 4.340 -0.271 0.000 0.210 381 L C 1.975 178.820 176.870 -0.042 0.000 1.081 381 L CA 2.108 56.925 54.840 -0.038 0.000 0.752 381 L CB -0.791 41.226 42.059 -0.069 0.000 0.896 381 L HN 0.314 nan 8.230 nan 0.000 0.433 382 E N -0.089 120.081 120.200 -0.051 0.000 2.046 382 E HA -0.241 3.947 4.350 -0.271 0.000 0.190 382 E C 2.169 178.762 176.600 -0.012 0.000 0.982 382 E CA 1.532 57.915 56.400 -0.029 0.000 0.800 382 E CB -0.226 29.448 29.700 -0.042 0.000 0.756 382 E HN 0.651 nan 8.360 nan 0.000 0.449 383 E N -0.371 119.820 120.200 -0.015 0.000 2.085 383 E HA -0.162 4.026 4.350 -0.271 0.000 0.194 383 E C 1.969 178.557 176.600 -0.020 0.000 0.994 383 E CA 1.569 57.967 56.400 -0.003 0.000 0.801 383 E CB 0.015 29.723 29.700 0.012 0.000 0.743 383 E HN 0.172 nan 8.360 nan 0.000 0.453 384 V N 1.644 121.520 119.914 -0.064 0.000 2.358 384 V HA -0.266 3.692 4.120 -0.271 0.000 0.246 384 V C 2.038 178.005 176.094 -0.212 0.000 1.047 384 V CA 2.141 64.330 62.300 -0.186 0.000 1.035 384 V CB -0.743 30.858 31.823 -0.370 0.000 0.658 384 V HN 0.366 nan 8.190 nan 0.000 0.452 385 N N -0.273 118.373 118.700 -0.091 0.000 2.149 385 N HA -0.200 4.378 4.740 -0.271 0.000 0.188 385 N C 1.859 177.458 175.510 0.148 0.000 1.019 385 N CA 1.193 54.302 53.050 0.098 0.000 0.857 385 N CB -0.101 38.559 38.487 0.288 0.000 0.997 385 N HN 0.526 nan 8.380 nan 0.000 0.426 386 K N 1.117 121.558 120.400 0.068 0.000 2.001 386 K HA -0.163 3.994 4.320 -0.271 0.000 0.208 386 K C 1.951 178.574 176.600 0.039 0.000 1.048 386 K CA 0.948 57.275 56.287 0.067 0.000 0.932 386 K CB -0.135 32.387 32.500 0.037 0.000 0.715 386 K HN 0.217 nan 8.250 nan 0.000 0.437 387 E N 1.226 121.428 120.200 0.003 0.000 2.130 387 E HA -0.215 3.973 4.350 -0.271 0.000 0.196 387 E C 1.931 178.521 176.600 -0.018 0.000 0.998 387 E CA 1.140 57.544 56.400 0.007 0.000 0.806 387 E CB -0.024 29.693 29.700 0.029 0.000 0.738 387 E HN 0.257 nan 8.360 nan 0.000 0.459 388 I N 0.795 121.292 120.570 -0.122 0.000 2.202 388 I HA -0.211 3.796 4.170 -0.271 0.000 0.242 388 I C 2.610 178.692 176.117 -0.058 0.000 1.091 388 I CA 0.865 62.026 61.300 -0.232 0.000 1.368 388 I CB -0.329 37.168 38.000 -0.839 0.000 1.058 388 I HN 0.129 nan 8.210 nan 0.000 0.410 389 E N 0.506 120.772 120.200 0.111 0.000 2.118 389 E HA -0.217 3.970 4.350 -0.271 0.000 0.195 389 E C 2.279 178.940 176.600 0.102 0.000 0.992 389 E CA 1.611 58.142 56.400 0.217 0.000 0.804 389 E CB -0.110 29.734 29.700 0.240 0.000 0.741 389 E HN 0.345 nan 8.360 nan 0.000 0.458 390 S N -0.818 114.920 115.700 0.064 0.000 2.356 390 S HA -0.066 4.241 4.470 -0.271 0.000 0.219 390 S C 2.009 176.627 174.600 0.030 0.000 1.036 390 S CA 1.788 60.013 58.200 0.043 0.000 0.965 390 S CB -0.234 62.987 63.200 0.035 0.000 0.864 390 S HN 0.401 nan 8.310 nan 0.000 0.471 391 T N -0.647 113.920 114.554 0.021 0.000 3.065 391 T HA 0.173 4.361 4.350 -0.271 0.000 0.252 391 T C 0.949 175.653 174.700 0.006 0.000 1.099 391 T CA 1.090 63.198 62.100 0.013 0.000 1.063 391 T CB -0.375 68.501 68.868 0.013 0.000 0.948 391 T HN 1.245 nan 8.240 nan 0.000 0.506 392 S N -0.749 114.955 115.700 0.006 0.000 3.748 392 S HA -0.138 4.170 4.470 -0.271 0.000 0.329 392 S C 0.183 174.775 174.600 -0.014 0.000 1.104 392 S CA 0.856 59.056 58.200 0.000 0.000 0.954 392 S CB -2.851 60.357 63.200 0.015 0.000 0.910 392 S HN 1.397 nan 8.310 nan 0.000 0.494 393 T N -0.582 113.970 114.554 -0.004 0.000 2.622 393 T HA 0.509 4.697 4.350 -0.271 0.000 0.283 393 T C -1.762 173.020 174.700 0.136 0.000 1.950 393 T CA -0.019 62.097 62.100 0.027 0.000 0.947 393 T CB 0.341 69.177 68.868 -0.054 0.000 2.084 393 T HN 1.845 nan 8.240 nan 0.000 0.463 394 Y N -0.519 119.721 120.300 -0.100 0.000 2.713 394 Y HA 0.805 5.194 4.550 -0.268 0.000 0.335 394 Y C -1.603 174.271 175.900 -0.043 0.000 1.222 394 Y CA -1.266 56.793 58.100 -0.069 0.000 1.061 394 Y CB 0.934 39.350 38.460 -0.074 0.000 1.314 394 Y HN 0.489 nan 8.280 nan 0.000 0.453 395 Q N 2.397 122.207 119.800 0.016 0.000 2.316 395 Q HA 0.494 4.672 4.340 -0.271 0.000 0.264 395 Q C -0.986 175.040 176.000 0.042 0.000 0.987 395 Q CA -0.802 54.970 55.803 -0.052 0.000 0.852 395 Q CB 2.930 31.669 28.738 0.003 0.000 1.287 395 Q HN 0.773 nan 8.270 nan 0.000 0.448 396 L N 2.014 123.229 121.223 -0.013 0.000 2.397 396 L HA 0.253 4.430 4.340 -0.271 0.000 0.271 396 L C 0.770 177.658 176.870 0.031 0.000 1.148 396 L CA -0.546 54.329 54.840 0.058 0.000 0.825 396 L CB 0.301 42.372 42.059 0.019 0.000 1.117 396 L HN 0.192 nan 8.230 nan 0.000 0.456 397 K N 1.515 121.930 120.400 0.025 0.000 2.258 397 K HA 0.037 4.194 4.320 -0.271 0.000 0.264 397 K C 0.511 177.086 176.600 -0.041 0.000 1.007 397 K CA -0.319 55.963 56.287 -0.008 0.000 0.941 397 K CB 0.679 33.166 32.500 -0.021 0.000 0.966 397 K HN 0.461 nan 8.250 nan 0.000 0.480 398 D N 0.779 121.158 120.400 -0.035 0.000 2.149 398 D HA -0.183 4.295 4.640 -0.271 0.000 0.194 398 D C 1.687 177.955 176.300 -0.053 0.000 1.001 398 D CA 2.257 56.229 54.000 -0.047 0.000 0.849 398 D CB -0.317 40.464 40.800 -0.033 0.000 0.939 398 D HN 0.755 nan 8.370 nan 0.000 0.449 399 T N -1.195 113.327 114.554 -0.055 0.000 2.788 399 T HA -0.143 4.045 4.350 -0.271 0.000 0.268 399 T C 1.768 176.394 174.700 -0.124 0.000 1.044 399 T CA 1.207 63.281 62.100 -0.044 0.000 1.139 399 T CB -0.342 68.523 68.868 -0.006 0.000 0.867 399 T HN 0.240 nan 8.240 nan 0.000 0.454 400 E N 0.665 120.705 120.200 -0.266 0.000 2.106 400 E HA 0.037 4.225 4.350 -0.271 0.000 0.192 400 E C 2.060 178.710 176.600 0.083 0.000 0.984 400 E CA 0.758 57.013 56.400 -0.242 0.000 0.806 400 E CB -0.251 29.370 29.700 -0.132 0.000 0.750 400 E HN 0.326 nan 8.360 nan 0.000 0.458 401 L N 1.054 122.261 121.223 -0.026 0.000 2.005 401 L HA -0.150 4.027 4.340 -0.271 0.000 0.207 401 L C 2.090 178.927 176.870 -0.055 0.000 1.072 401 L CA 1.500 56.279 54.840 -0.103 0.000 0.744 401 L CB -0.210 41.745 42.059 -0.174 0.000 0.895 401 L HN 0.096 nan 8.230 nan 0.000 0.433 402 I N -1.578 118.984 120.570 -0.013 0.000 2.163 402 I HA -0.379 3.629 4.170 -0.271 0.000 0.243 402 I C 2.426 178.629 176.117 0.143 0.000 1.085 402 I CA 1.976 63.289 61.300 0.023 0.000 1.347 402 I CB -0.575 37.437 38.000 0.019 0.000 1.044 402 I HN 0.370 nan 8.210 nan 0.000 0.408 403 Y N 1.712 122.085 120.300 0.122 0.000 2.128 403 Y HA -0.208 4.179 4.550 -0.271 0.000 0.284 403 Y C 2.410 178.492 175.900 0.303 0.000 1.154 403 Y CA 1.714 59.968 58.100 0.257 0.000 1.149 403 Y CB -0.812 37.800 38.460 0.255 0.000 0.976 403 Y HN 0.089 nan 8.280 nan 0.000 0.505 404 G N -0.057 108.935 108.800 0.319 0.000 2.446 404 G HA2 -0.295 3.502 3.960 -0.271 0.000 0.217 404 G HA3 -0.295 3.502 3.960 -0.271 0.000 0.217 404 G C 1.796 176.653 174.900 -0.071 0.000 1.168 404 G CA 1.141 46.309 45.100 0.112 0.000 0.771 404 G HN 0.632 nan 8.290 nan 0.000 0.551 405 A N 0.794 123.567 122.820 -0.077 0.000 1.873 405 A HA 0.022 4.180 4.320 -0.271 0.000 0.215 405 A C 2.307 179.929 177.584 0.063 0.000 1.186 405 A CA 1.937 53.924 52.037 -0.083 0.000 0.616 405 A CB -0.377 18.576 19.000 -0.077 0.000 0.823 405 A HN 0.362 nan 8.150 nan 0.000 0.442 406 K N -1.328 119.161 120.400 0.149 0.000 2.103 406 K HA -0.190 3.967 4.320 -0.271 0.000 0.207 406 K C 1.916 178.644 176.600 0.213 0.000 1.048 406 K CA 1.799 58.272 56.287 0.311 0.000 0.930 406 K CB -0.303 32.407 32.500 0.349 0.000 0.716 406 K HN 0.638 nan 8.250 nan 0.000 0.444 407 H N -0.294 118.720 119.070 -0.092 0.000 2.470 407 H HA 0.074 4.467 4.556 -0.271 0.000 0.289 407 H C 1.825 177.011 175.328 -0.236 0.000 1.033 407 H CA 1.042 56.896 56.048 -0.323 0.000 1.331 407 H CB 0.043 29.498 29.762 -0.512 0.000 1.414 407 H HN 0.244 nan 8.280 nan 0.000 0.545 408 A N 0.156 122.889 122.820 -0.145 0.000 1.930 408 A HA -0.183 3.975 4.320 -0.271 0.000 0.217 408 A C 1.979 179.543 177.584 -0.033 0.000 1.175 408 A CA 1.300 53.131 52.037 -0.343 0.000 0.627 408 A CB -0.828 17.607 19.000 -0.941 0.000 0.815 408 A HN 0.602 nan 8.150 nan 0.000 0.443 409 W N 0.956 122.244 121.300 -0.020 0.000 2.418 409 W HA -0.044 4.456 4.660 -0.267 0.000 0.292 409 W C 2.209 178.685 176.519 -0.072 0.000 1.213 409 W CA 1.175 58.579 57.345 0.099 0.000 1.283 409 W CB -0.529 28.977 29.460 0.077 0.000 1.119 409 W HN 0.352 nan 8.180 nan 0.000 0.542 410 R N 0.376 120.761 120.500 -0.192 0.000 2.120 410 R HA -0.155 4.022 4.340 -0.271 0.000 0.234 410 R C 1.380 177.477 176.300 -0.339 0.000 1.123 410 R CA 1.687 57.424 56.100 -0.606 0.000 0.975 410 R CB -0.419 29.075 30.300 -1.344 0.000 0.866 410 R HN 0.074 nan 8.270 nan 0.000 0.446 411 N N 0.256 118.835 118.700 -0.201 0.000 2.336 411 N HA 0.024 4.602 4.740 -0.271 0.000 0.189 411 N C -0.326 175.145 175.510 -0.065 0.000 1.113 411 N CA 0.499 53.468 53.050 -0.135 0.000 0.858 411 N CB 0.649 39.067 38.487 -0.115 0.000 0.970 411 N HN 0.119 nan 8.380 nan 0.000 0.471 412 A N 1.387 124.227 122.820 0.032 0.000 2.770 412 A HA 0.109 4.267 4.320 -0.271 0.000 0.292 412 A C 1.440 179.023 177.584 -0.001 0.000 1.604 412 A CA -0.129 51.939 52.037 0.053 0.000 1.271 412 A CB -0.464 18.636 19.000 0.167 0.000 1.075 412 A HN 0.282 nan 8.150 nan 0.000 0.573 413 S N 2.186 117.842 115.700 -0.073 0.000 2.493 413 S HA -0.178 4.130 4.470 -0.271 0.000 0.243 413 S C 1.434 175.990 174.600 -0.074 0.000 0.991 413 S CA 1.301 59.454 58.200 -0.078 0.000 0.957 413 S CB -0.217 62.900 63.200 -0.138 0.000 0.756 413 S HN 0.767 nan 8.310 nan 0.000 0.521 414 R N -0.685 119.749 120.500 -0.111 0.000 2.334 414 R HA 0.281 4.458 4.340 -0.271 0.000 0.212 414 R C 0.142 176.450 176.300 0.013 0.000 0.897 414 R CA -0.014 56.034 56.100 -0.087 0.000 1.056 414 R CB 0.079 30.177 30.300 -0.336 0.000 1.046 414 R HN 0.423 nan 8.270 nan 0.000 0.513 415 C N 0.916 120.227 119.300 0.017 0.000 2.303 415 C HA 0.199 4.497 4.460 -0.271 0.000 0.341 415 C C 1.941 176.937 174.990 0.009 0.000 1.244 415 C CA -0.576 58.484 59.018 0.070 0.000 1.765 415 C CB 0.491 28.347 27.740 0.193 0.000 2.379 415 C HN 0.268 nan 8.230 nan 0.000 0.530 416 V N 6.021 125.895 119.914 -0.068 0.000 3.306 416 V HA 0.193 4.151 4.120 -0.271 0.000 0.264 416 V C 1.783 177.954 176.094 0.129 0.000 1.149 416 V CA 2.088 64.273 62.300 -0.191 0.000 1.143 416 V CB -0.125 31.580 31.823 -0.197 0.000 0.767 416 V HN 1.069 nan 8.190 nan 0.000 0.476 417 G N -0.687 108.200 108.800 0.145 0.000 3.448 417 G HA2 0.061 3.859 3.960 -0.271 0.000 0.261 417 G HA3 0.061 3.859 3.960 -0.271 0.000 0.261 417 G C 1.210 176.169 174.900 0.097 0.000 1.173 417 G CA -0.346 44.846 45.100 0.153 0.000 0.835 417 G HN 0.426 nan 8.290 nan 0.000 0.534 418 R N -0.155 120.343 120.500 -0.003 0.000 2.328 418 R HA 0.128 4.305 4.340 -0.271 0.000 0.207 418 R C 1.987 177.802 176.300 -0.808 0.000 1.056 418 R CA 0.145 55.967 56.100 -0.463 0.000 1.016 418 R CB -0.138 29.985 30.300 -0.294 0.000 0.872 418 R HN 0.440 nan 8.270 nan 0.000 0.471 419 I N 1.002 121.178 120.570 -0.656 0.000 2.700 419 I HA -0.244 3.764 4.170 -0.271 0.000 0.261 419 I C 1.131 177.077 176.117 -0.286 0.000 1.219 419 I CA 1.257 62.259 61.300 -0.496 0.000 1.463 419 I CB 0.163 38.108 38.000 -0.092 0.000 1.092 419 I HN 0.223 nan 8.210 nan 0.000 0.452 420 Q N 0.383 119.967 119.800 -0.359 0.000 2.360 420 Q HA -0.090 4.088 4.340 -0.271 0.000 0.202 420 Q C 1.614 177.171 176.000 -0.738 0.000 0.915 420 Q CA 0.310 55.908 55.803 -0.341 0.000 0.943 420 Q CB -0.200 28.503 28.738 -0.059 0.000 1.064 420 Q HN 0.768 nan 8.270 nan 0.000 0.511 421 W N 1.689 122.287 121.300 -1.170 0.000 2.290 421 W HA -0.301 4.196 4.660 -0.272 0.000 0.318 421 W C 1.414 177.597 176.519 -0.559 0.000 1.248 421 W CA 1.806 58.346 57.345 -1.342 0.000 1.263 421 W CB -1.353 27.463 29.460 -1.072 0.000 1.147 421 W HN 0.194 nan 8.180 nan 0.000 0.494 422 S N 1.006 115.641 115.700 -1.775 0.000 2.507 422 S HA -0.093 4.215 4.470 -0.271 0.000 0.235 422 S C 1.466 175.709 174.600 -0.594 0.000 0.988 422 S CA 1.146 58.450 58.200 -1.494 0.000 0.944 422 S CB -0.517 61.763 63.200 -1.535 0.000 0.762 422 S HN 0.451 nan 8.310 nan 0.000 0.526 423 K N 0.623 120.799 120.400 -0.374 0.000 2.417 423 K HA 0.294 4.452 4.320 -0.271 0.000 0.196 423 K C -0.050 176.560 176.600 0.016 0.000 1.023 423 K CA -0.393 55.816 56.287 -0.129 0.000 1.122 423 K CB -0.137 32.334 32.500 -0.049 0.000 0.850 423 K HN 0.295 nan 8.250 nan 0.000 0.521 424 L N 2.305 123.581 121.223 0.089 0.000 2.601 424 L HA -0.081 4.097 4.340 -0.271 0.000 0.277 424 L C 0.005 176.865 176.870 -0.017 0.000 1.219 424 L CA 0.624 55.559 54.840 0.159 0.000 0.915 424 L CB 0.245 42.468 42.059 0.275 0.000 1.160 424 L HN 0.057 nan 8.230 nan 0.000 0.494 425 Q N 3.782 123.529 119.800 -0.088 0.000 2.296 425 Q HA 0.454 4.632 4.340 -0.271 0.000 0.257 425 Q C -1.375 174.296 176.000 -0.548 0.000 0.942 425 Q CA -0.236 55.361 55.803 -0.344 0.000 0.939 425 Q CB 1.142 29.636 28.738 -0.407 0.000 1.198 425 Q HN 0.521 nan 8.270 nan 0.000 0.429 426 V N 5.777 125.349 119.914 -0.570 0.000 2.398 426 V HA 0.446 4.403 4.120 -0.271 0.000 0.286 426 V C -0.784 174.911 176.094 -0.666 0.000 1.026 426 V CA -0.568 61.438 62.300 -0.490 0.000 0.868 426 V CB 0.670 32.337 31.823 -0.260 0.000 0.982 426 V HN 0.646 nan 8.190 nan 0.000 0.443 427 F N 2.572 122.407 119.950 -0.192 0.000 2.361 427 F HA 0.363 4.732 4.527 -0.263 0.000 0.364 427 F C 0.437 176.092 175.800 -0.242 0.000 1.117 427 F CA -1.188 56.702 58.000 -0.183 0.000 1.071 427 F CB 1.103 40.015 39.000 -0.148 0.000 1.188 427 F HN 0.444 nan 8.300 nan 0.000 0.464 428 D N 3.354 123.724 120.400 -0.051 0.000 2.359 428 D HA 0.286 4.763 4.640 -0.271 0.000 0.250 428 D C 0.328 176.489 176.300 -0.232 0.000 1.264 428 D CA 0.206 54.111 54.000 -0.158 0.000 0.911 428 D CB 0.949 41.690 40.800 -0.099 0.000 1.056 428 D HN 0.594 nan 8.370 nan 0.000 0.499 429 A N 4.644 127.134 122.820 -0.550 0.000 2.708 429 A HA 0.152 4.310 4.320 -0.271 0.000 0.293 429 A C 1.634 178.892 177.584 -0.542 0.000 1.303 429 A CA -0.399 51.042 52.037 -0.994 0.000 0.949 429 A CB -0.035 17.791 19.000 -1.958 0.000 1.121 429 A HN 0.533 nan 8.150 nan 0.000 0.542 430 R N 0.498 120.823 120.500 -0.292 0.000 2.316 430 R HA -0.071 4.107 4.340 -0.271 0.000 0.202 430 R C 0.547 176.788 176.300 -0.099 0.000 1.029 430 R CA 1.145 57.143 56.100 -0.170 0.000 1.018 430 R CB 0.079 30.329 30.300 -0.084 0.000 0.888 430 R HN 0.670 nan 8.270 nan 0.000 0.471 431 D N -0.909 119.464 120.400 -0.045 0.000 2.349 431 D HA -0.046 4.432 4.640 -0.271 0.000 0.214 431 D C 0.268 176.626 176.300 0.097 0.000 1.063 431 D CA -0.311 53.714 54.000 0.041 0.000 0.847 431 D CB -0.510 40.341 40.800 0.084 0.000 0.933 431 D HN -0.032 nan 8.370 nan 0.000 0.513 432 C N 1.330 120.671 119.300 0.069 0.000 2.644 432 C HA 0.431 4.729 4.460 -0.271 0.000 0.417 432 C C 1.858 176.968 174.990 0.200 0.000 1.304 432 C CA 0.830 59.959 59.018 0.185 0.000 2.035 432 C CB 0.029 27.893 27.740 0.207 0.000 2.673 432 C HN 0.579 nan 8.230 nan 0.000 0.602 433 T N 0.196 114.923 114.554 0.289 0.000 2.993 433 T HA 0.256 4.443 4.350 -0.271 0.000 0.260 433 T C 0.336 175.224 174.700 0.314 0.000 0.939 433 T CA 0.620 62.922 62.100 0.336 0.000 0.886 433 T CB -0.106 68.892 68.868 0.215 0.000 1.209 433 T HN 0.879 nan 8.240 nan 0.000 0.518 434 T N -1.775 112.945 114.554 0.277 0.000 2.887 434 T HA 0.803 4.990 4.350 -0.271 0.000 0.292 434 T C 1.366 176.179 174.700 0.188 0.000 1.087 434 T CA -0.175 62.053 62.100 0.212 0.000 1.009 434 T CB 1.422 70.414 68.868 0.207 0.000 1.203 434 T HN 0.102 nan 8.240 nan 0.000 0.518 435 A N -0.201 122.712 122.820 0.155 0.000 2.015 435 A HA 0.032 4.190 4.320 -0.271 0.000 0.219 435 A C 1.935 179.482 177.584 -0.061 0.000 1.163 435 A CA 1.510 53.590 52.037 0.072 0.000 0.646 435 A CB -1.321 17.777 19.000 0.162 0.000 0.806 435 A HN 0.980 nan 8.150 nan 0.000 0.448 436 H N -0.736 118.395 119.070 0.101 0.000 2.395 436 H HA 0.039 5.284 4.556 1.148 0.000 0.299 436 H C 2.382 177.722 175.328 0.021 0.000 1.070 436 H CA 1.434 57.514 56.048 0.053 0.000 1.356 436 H CB -0.253 29.623 29.762 0.190 0.000 1.401 436 H HN 0.466 nan 8.280 nan 0.000 0.524 437 G N 0.159 109.081 108.800 0.204 0.000 2.440 437 G HA2 -0.276 3.522 3.960 -0.271 0.000 0.218 437 G HA3 -0.276 3.522 3.960 -0.271 0.000 0.218 437 G C 1.597 176.642 174.900 0.241 0.000 1.154 437 G CA 1.049 46.276 45.100 0.211 0.000 0.767 437 G HN 0.296 nan 8.290 nan 0.000 0.552 438 M N -0.575 119.088 119.600 0.106 0.000 2.159 438 M HA 0.075 4.392 4.480 -0.271 0.000 0.263 438 M C 2.289 178.573 176.300 -0.026 0.000 1.063 438 M CA 1.109 56.392 55.300 -0.028 0.000 1.110 438 M CB -0.337 32.033 32.600 -0.382 0.000 1.374 438 M HN 0.312 nan 8.290 nan 0.000 0.411 439 F N 1.230 120.939 119.950 -0.402 0.000 2.134 439 F HA -0.251 4.178 4.527 -0.164 0.000 0.299 439 F C 2.124 177.806 175.800 -0.196 0.000 1.097 439 F CA 1.718 59.419 58.000 -0.498 0.000 1.264 439 F CB -0.181 38.148 39.000 -1.118 0.000 1.001 439 F HN 0.164 nan 8.300 nan 0.000 0.479 440 N N -0.365 118.164 118.700 -0.284 0.000 2.120 440 N HA -0.249 4.329 4.740 -0.271 0.000 0.188 440 N C 1.758 177.106 175.510 -0.270 0.000 1.024 440 N CA 1.925 54.779 53.050 -0.326 0.000 0.852 440 N CB -0.688 37.687 38.487 -0.187 0.000 1.003 440 N HN 0.479 nan 8.380 nan 0.000 0.424 441 Y N 0.363 120.605 120.300 -0.096 0.000 2.200 441 Y HA -0.009 4.374 4.550 -0.279 0.000 0.290 441 Y C 2.169 178.028 175.900 -0.069 0.000 1.137 441 Y CA 1.082 59.158 58.100 -0.041 0.000 1.163 441 Y CB -0.033 38.534 38.460 0.178 0.000 0.988 441 Y HN 0.103 nan 8.280 nan 0.000 0.518 442 I N -1.481 119.161 120.570 0.119 0.000 2.252 442 I HA -0.350 3.658 4.170 -0.271 0.000 0.245 442 I C 2.237 178.292 176.117 -0.103 0.000 1.102 442 I CA 0.920 62.229 61.300 0.016 0.000 1.385 442 I CB -0.555 37.441 38.000 -0.007 0.000 1.064 442 I HN 0.321 nan 8.210 nan 0.000 0.414 443 C N 0.849 119.979 119.300 -0.285 0.000 2.425 443 C HA -0.135 4.163 4.460 -0.271 0.000 0.277 443 C C 2.593 177.483 174.990 -0.165 0.000 1.280 443 C CA 0.808 59.651 59.018 -0.291 0.000 1.744 443 C CB -1.452 25.979 27.740 -0.514 0.000 1.989 443 C HN 0.551 nan 8.230 nan 0.000 0.491 444 N N -0.100 118.486 118.700 -0.191 0.000 2.188 444 N HA -0.129 4.449 4.740 -0.271 0.000 0.184 444 N C 1.454 176.870 175.510 -0.157 0.000 1.018 444 N CA 1.378 54.309 53.050 -0.198 0.000 0.858 444 N CB -0.751 37.553 38.487 -0.305 0.000 0.989 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.185 119.110 119.070 -0.240 0.000 2.299 445 H HA 0.012 4.406 4.556 -0.270 0.000 0.302 445 H C 1.848 177.197 175.328 0.036 0.000 1.078 445 H CA 1.440 57.411 56.048 -0.128 0.000 1.323 445 H CB 0.088 29.826 29.762 -0.040 0.000 1.381 445 H HN -0.113 nan 8.280 nan 0.000 0.498 446 V N 1.160 121.222 119.914 0.247 0.000 2.332 446 V HA -0.291 3.667 4.120 -0.271 0.000 0.248 446 V C 2.508 178.679 176.094 0.129 0.000 1.055 446 V CA 2.328 64.731 62.300 0.172 0.000 1.038 446 V CB -0.571 31.275 31.823 0.040 0.000 0.651 446 V HN 0.436 nan 8.190 nan 0.000 0.450 447 K N -0.828 119.616 120.400 0.073 0.000 2.002 447 K HA -0.244 3.914 4.320 -0.271 0.000 0.209 447 K C 2.299 178.938 176.600 0.065 0.000 1.048 447 K CA 2.022 58.336 56.287 0.046 0.000 0.930 447 K CB -0.425 32.081 32.500 0.010 0.000 0.714 447 K HN 0.501 nan 8.250 nan 0.000 0.438 448 Y N 0.737 121.036 120.300 -0.002 0.000 2.165 448 Y HA -0.249 4.138 4.550 -0.273 0.000 0.286 448 Y C 1.934 177.881 175.900 0.077 0.000 1.155 448 Y CA 1.938 60.060 58.100 0.037 0.000 1.164 448 Y CB -0.381 38.111 38.460 0.053 0.000 0.978 448 Y HN 0.192 nan 8.280 nan 0.000 0.513 449 A N -0.967 121.945 122.820 0.154 0.000 1.929 449 A HA -0.097 4.061 4.320 -0.271 0.000 0.216 449 A C 2.188 179.808 177.584 0.059 0.000 1.176 449 A CA 1.883 53.990 52.037 0.117 0.000 0.628 449 A CB -1.189 17.964 19.000 0.256 0.000 0.816 449 A HN 0.498 nan 8.150 nan 0.000 0.444 450 T N 0.096 114.692 114.554 0.070 0.000 2.708 450 T HA -0.129 4.059 4.350 -0.271 0.000 0.266 450 T C 1.081 175.782 174.700 0.001 0.000 1.037 450 T CA 1.314 63.451 62.100 0.061 0.000 1.146 450 T CB -0.440 68.465 68.868 0.061 0.000 0.865 450 T HN 0.629 nan 8.240 nan 0.000 0.435 451 N N 1.308 119.975 118.700 -0.056 0.000 2.705 451 N HA -0.234 4.343 4.740 -0.271 0.000 0.255 451 N C -0.228 175.250 175.510 -0.053 0.000 1.008 451 N CA 0.741 53.734 53.050 -0.095 0.000 0.742 451 N CB -1.495 36.891 38.487 -0.168 0.000 0.906 451 N HN 0.601 nan 8.380 nan 0.000 0.541 452 K N -2.416 117.966 120.400 -0.030 0.000 3.130 452 K HA -0.239 3.919 4.320 -0.271 0.000 0.282 452 K C 1.053 177.637 176.600 -0.025 0.000 1.145 452 K CA 1.091 57.364 56.287 -0.025 0.000 0.831 452 K CB -1.758 30.724 32.500 -0.030 0.000 1.226 452 K HN 0.986 nan 8.250 nan 0.000 0.478 453 G N 0.754 109.547 108.800 -0.012 0.000 2.259 453 G HA2 -0.314 3.483 3.960 -0.271 0.000 0.217 453 G HA3 -0.314 3.483 3.960 -0.271 0.000 0.217 453 G C -0.080 174.813 174.900 -0.011 0.000 1.001 453 G CA 0.142 45.238 45.100 -0.007 0.000 0.627 453 G HN 0.456 nan 8.290 nan 0.000 0.501 454 N N 1.671 120.350 118.700 -0.035 0.000 3.245 454 N HA 0.394 4.971 4.740 -0.271 0.000 0.296 454 N C 0.736 176.222 175.510 -0.041 0.000 1.254 454 N CA -0.501 52.513 53.050 -0.060 0.000 1.190 454 N CB -0.283 38.162 38.487 -0.070 0.000 1.460 454 N HN 0.368 nan 8.380 nan 0.000 0.538 455 L N 1.779 123.013 121.223 0.017 0.000 2.593 455 L HA -0.032 4.146 4.340 -0.271 0.000 0.287 455 L C 0.548 177.538 176.870 0.200 0.000 1.243 455 L CA 0.797 55.719 54.840 0.137 0.000 0.890 455 L CB 0.052 42.294 42.059 0.305 0.000 1.134 455 L HN 0.374 nan 8.230 nan 0.000 0.502 456 R N 1.796 122.411 120.500 0.191 0.000 2.476 456 R HA 0.261 4.439 4.340 -0.271 0.000 0.305 456 R C -0.305 176.164 176.300 0.283 0.000 0.965 456 R CA -0.529 55.711 56.100 0.234 0.000 0.867 456 R CB 2.057 32.363 30.300 0.010 0.000 1.176 456 R HN 0.779 nan 8.270 nan 0.000 0.447 457 S N 1.828 117.705 115.700 0.295 0.000 2.558 457 S HA 0.497 4.805 4.470 -0.271 0.000 0.288 457 S C 0.096 174.766 174.600 0.117 0.000 1.318 457 S CA -0.257 58.012 58.200 0.116 0.000 1.056 457 S CB 1.232 64.454 63.200 0.036 0.000 0.853 457 S HN 0.724 nan 8.310 nan 0.000 0.505 458 A N 2.499 125.337 122.820 0.030 0.000 2.610 458 A HA 0.817 4.974 4.320 -0.271 0.000 0.291 458 A C -1.147 176.462 177.584 0.041 0.000 1.086 458 A CA -0.827 51.173 52.037 -0.062 0.000 0.677 458 A CB 1.157 20.057 19.000 -0.168 0.000 1.278 458 A HN 1.389 nan 8.150 nan 0.000 0.414 459 I N 0.049 120.644 120.570 0.041 0.000 2.752 459 I HA 0.645 4.652 4.170 -0.271 0.000 0.295 459 I C -1.269 174.967 176.117 0.198 0.000 1.219 459 I CA -0.034 61.405 61.300 0.231 0.000 1.030 459 I CB 2.420 40.493 38.000 0.122 0.000 1.259 459 I HN 0.605 nan 8.210 nan 0.000 0.423 460 T N 7.761 122.455 114.554 0.233 0.000 2.812 460 T HA 0.580 4.768 4.350 -0.271 0.000 0.282 460 T C -0.469 174.038 174.700 -0.323 0.000 0.990 460 T CA -0.244 61.852 62.100 -0.007 0.000 0.960 460 T CB 0.969 69.847 68.868 0.016 0.000 0.948 460 T HN 0.298 nan 8.240 nan 0.000 0.438 461 I N 4.224 124.511 120.570 -0.471 0.000 2.354 461 I HA 0.400 4.408 4.170 -0.271 0.000 0.286 461 I C -0.353 175.396 176.117 -0.614 0.000 1.007 461 I CA -0.675 60.347 61.300 -0.463 0.000 1.167 461 I CB 0.620 38.341 38.000 -0.465 0.000 1.320 461 I HN 0.460 nan 8.210 nan 0.000 0.458 462 F N 6.658 126.512 119.950 -0.161 0.000 2.352 462 F HA 0.395 4.766 4.527 -0.259 0.000 0.304 462 F C -1.814 173.839 175.800 -0.246 0.000 1.215 462 F CA -2.118 55.695 58.000 -0.311 0.000 1.121 462 F CB -0.351 38.467 39.000 -0.302 0.000 1.329 462 F HN 0.226 nan 8.300 nan 0.000 0.528 463 P HA 0.009 nan 4.420 nan 0.000 0.267 463 P C -0.971 176.314 177.300 -0.026 0.000 1.200 463 P CA -0.201 62.765 63.100 -0.223 0.000 0.772 463 P CB 0.255 31.703 31.700 -0.419 0.000 0.855 464 Q N 2.969 122.696 119.800 -0.122 0.000 2.471 464 Q HA 0.211 4.388 4.340 -0.271 0.000 0.223 464 Q C -0.258 175.646 176.000 -0.160 0.000 1.045 464 Q CA -0.386 55.160 55.803 -0.427 0.000 0.956 464 Q CB 0.546 28.778 28.738 -0.844 0.000 1.249 464 Q HN 0.335 nan 8.270 nan 0.000 0.549 465 R N -0.015 120.373 120.500 -0.188 0.000 2.641 465 R HA 0.135 4.312 4.340 -0.271 0.000 0.269 465 R C 0.824 177.081 176.300 -0.071 0.000 1.074 465 R CA 0.665 56.731 56.100 -0.058 0.000 1.133 465 R CB 0.676 30.939 30.300 -0.063 0.000 1.029 465 R HN 0.943 nan 8.270 nan 0.000 0.488 466 T N -2.831 111.721 114.554 -0.004 0.000 3.272 466 T HA 0.003 4.191 4.350 -0.271 0.000 0.247 466 T C 0.629 175.329 174.700 0.000 0.000 0.990 466 T CA 0.293 62.381 62.100 -0.020 0.000 1.213 466 T CB 0.087 68.941 68.868 -0.024 0.000 1.124 466 T HN 0.688 nan 8.240 nan 0.000 0.401 467 D N 0.072 120.503 120.400 0.051 0.000 2.582 467 D HA 0.411 4.889 4.640 -0.271 0.000 0.246 467 D C 1.449 177.792 176.300 0.073 0.000 1.334 467 D CA 0.217 54.254 54.000 0.062 0.000 0.805 467 D CB -0.056 40.796 40.800 0.087 0.000 1.087 467 D HN 0.696 nan 8.370 nan 0.000 0.499 468 G N 0.993 109.831 108.800 0.063 0.000 2.257 468 G HA2 -0.423 3.375 3.960 -0.271 0.000 0.267 468 G HA3 -0.423 3.375 3.960 -0.271 0.000 0.267 468 G C 1.067 175.986 174.900 0.033 0.000 0.984 468 G CA 0.669 45.792 45.100 0.037 0.000 0.626 468 G HN 0.437 nan 8.290 nan 0.000 0.540 469 K N -0.460 119.984 120.400 0.074 0.000 2.358 469 K HA 0.235 4.393 4.320 -0.271 0.000 0.197 469 K C 0.530 176.936 176.600 -0.323 0.000 1.025 469 K CA 0.340 56.586 56.287 -0.069 0.000 1.104 469 K CB 0.299 32.760 32.500 -0.066 0.000 0.855 469 K HN 0.556 nan 8.250 nan 0.000 0.531 470 H N -0.046 119.009 119.070 -0.025 0.000 2.651 470 H HA 0.184 4.577 4.556 -0.272 0.000 0.241 470 H C -1.147 174.129 175.328 -0.088 0.000 1.225 470 H CA -0.837 55.171 56.048 -0.066 0.000 0.942 470 H CB 0.192 29.941 29.762 -0.022 0.000 1.996 470 H HN -0.023 nan 8.280 nan 0.000 0.600 471 D N 0.394 120.794 120.400 0.001 0.000 2.382 471 D HA 0.078 4.556 4.640 -0.271 0.000 0.245 471 D C -0.089 176.178 176.300 -0.056 0.000 1.120 471 D CA 0.297 54.326 54.000 0.048 0.000 0.890 471 D CB 0.605 41.426 40.800 0.035 0.000 1.201 471 D HN 0.094 nan 8.370 nan 0.000 0.433 472 F N 1.934 121.905 119.950 0.036 0.000 2.404 472 F HA 0.478 4.836 4.527 -0.281 0.000 0.339 472 F C 0.964 176.779 175.800 0.025 0.000 1.105 472 F CA -0.394 57.612 58.000 0.010 0.000 1.087 472 F CB 0.993 40.005 39.000 0.020 0.000 1.143 472 F HN -0.120 nan 8.300 nan 0.000 0.491 473 R N 1.387 121.978 120.500 0.151 0.000 2.707 473 R HA 0.622 4.800 4.340 -0.271 0.000 0.272 473 R C -1.913 174.500 176.300 0.189 0.000 1.011 473 R CA -0.988 55.211 56.100 0.165 0.000 0.893 473 R CB 2.166 32.565 30.300 0.166 0.000 1.233 473 R HN 0.366 nan 8.270 nan 0.000 0.464 474 V N 2.031 122.051 119.914 0.176 0.000 2.326 474 V HA 0.176 4.133 4.120 -0.271 0.000 0.281 474 V C 0.207 176.457 176.094 0.260 0.000 1.015 474 V CA -0.607 61.792 62.300 0.166 0.000 0.823 474 V CB 1.281 33.136 31.823 0.053 0.000 1.009 474 V HN 0.750 nan 8.190 nan 0.000 0.436 475 W N 2.201 123.536 121.300 0.058 0.000 2.392 475 W HA -0.033 4.481 4.660 -0.244 0.000 0.279 475 W C 1.093 177.638 176.519 0.043 0.000 1.225 475 W CA -0.048 57.416 57.345 0.198 0.000 1.233 475 W CB -0.676 29.053 29.460 0.447 0.000 1.122 475 W HN 0.534 nan 8.180 nan 0.000 0.561 476 N N -0.083 118.606 118.700 -0.018 0.000 2.415 476 N HA 0.013 4.590 4.740 -0.271 0.000 0.248 476 N C 1.251 176.546 175.510 -0.357 0.000 1.271 476 N CA 0.923 53.585 53.050 -0.646 0.000 0.913 476 N CB 0.466 38.714 38.487 -0.398 0.000 1.129 476 N HN -0.098 nan 8.380 nan 0.000 0.444 477 S N -0.573 114.901 115.700 -0.377 0.000 2.503 477 S HA 0.087 4.394 4.470 -0.271 0.000 0.217 477 S C 0.226 174.704 174.600 -0.203 0.000 0.999 477 S CA 0.234 58.310 58.200 -0.207 0.000 0.914 477 S CB 0.107 63.233 63.200 -0.123 0.000 0.782 477 S HN 0.624 nan 8.310 nan 0.000 0.520 478 Q N -0.501 119.156 119.800 -0.239 0.000 2.377 478 Q HA 0.470 4.648 4.340 -0.271 0.000 0.279 478 Q C 0.061 175.903 176.000 -0.263 0.000 1.049 478 Q CA -0.554 55.110 55.803 -0.233 0.000 0.825 478 Q CB 1.947 30.591 28.738 -0.156 0.000 1.401 478 Q HN 0.080 nan 8.270 nan 0.000 0.404 479 L N 0.750 121.818 121.223 -0.258 0.000 2.079 479 L HA -0.021 4.157 4.340 -0.271 0.000 0.210 479 L C 0.517 177.226 176.870 -0.268 0.000 1.081 479 L CA 1.447 56.150 54.840 -0.228 0.000 0.752 479 L CB -0.029 41.897 42.059 -0.222 0.000 0.896 479 L HN 0.500 nan 8.230 nan 0.000 0.433 480 I N -0.384 119.944 120.570 -0.403 0.000 2.447 480 I HA 0.371 4.378 4.170 -0.271 0.000 0.287 480 I C -0.375 175.148 176.117 -0.990 0.000 1.023 480 I CA -0.395 60.518 61.300 -0.646 0.000 1.083 480 I CB 1.755 39.305 38.000 -0.749 0.000 1.245 480 I HN 0.044 nan 8.210 nan 0.000 0.434 481 R N 4.237 124.287 120.500 -0.751 0.000 2.663 481 R HA 0.447 4.625 4.340 -0.271 0.000 0.267 481 R C -1.693 174.386 176.300 -0.369 0.000 1.038 481 R CA -1.021 54.724 56.100 -0.591 0.000 0.886 481 R CB 2.515 32.679 30.300 -0.227 0.000 1.249 481 R HN 0.422 nan 8.270 nan 0.000 0.463 482 Y N 0.577 120.893 120.300 0.027 0.000 2.304 482 Y HA 0.384 4.771 4.550 -0.271 0.000 0.328 482 Y C 0.974 176.930 175.900 0.093 0.000 1.123 482 Y CA -0.688 57.477 58.100 0.107 0.000 1.218 482 Y CB 1.253 39.826 38.460 0.188 0.000 1.207 482 Y HN 0.599 nan 8.280 nan 0.000 0.495 483 A N 2.136 125.108 122.820 0.253 0.000 2.406 483 A HA 0.562 4.719 4.320 -0.271 0.000 0.243 483 A C 0.478 177.981 177.584 -0.134 0.000 1.082 483 A CA 0.214 52.264 52.037 0.022 0.000 0.786 483 A CB -0.096 18.924 19.000 0.034 0.000 1.029 483 A HN 0.900 nan 8.150 nan 0.000 0.495 484 G N 0.144 108.754 108.800 -0.317 0.000 2.626 484 G HA2 0.578 4.375 3.960 -0.271 0.000 0.304 484 G HA3 0.578 4.375 3.960 -0.271 0.000 0.304 484 G C -1.329 173.366 174.900 -0.341 0.000 1.385 484 G CA -0.267 44.688 45.100 -0.242 0.000 0.957 484 G HN 0.529 nan 8.290 nan 0.000 0.504 485 Y N 0.828 121.151 120.300 0.038 0.000 2.350 485 Y HA 0.469 4.856 4.550 -0.272 0.000 0.338 485 Y C 0.484 176.383 175.900 -0.001 0.000 0.961 485 Y CA -1.208 56.905 58.100 0.023 0.000 1.100 485 Y CB 2.243 40.715 38.460 0.020 0.000 1.179 485 Y HN 0.287 nan 8.280 nan 0.000 0.454 486 K N 3.775 124.258 120.400 0.138 0.000 2.310 486 K HA 0.187 4.345 4.320 -0.271 0.000 0.290 486 K C -0.301 176.338 176.600 0.065 0.000 1.077 486 K CA -0.210 56.122 56.287 0.074 0.000 0.922 486 K CB 0.552 33.077 32.500 0.042 0.000 1.057 486 K HN 0.731 nan 8.250 nan 0.000 0.479 487 Q N 2.827 122.654 119.800 0.046 0.000 2.317 487 Q HA 0.079 4.257 4.340 -0.271 0.000 0.229 487 Q C -1.650 174.355 176.000 0.008 0.000 0.984 487 Q CA -1.879 53.935 55.803 0.018 0.000 0.911 487 Q CB 0.550 29.292 28.738 0.007 0.000 1.217 487 Q HN 0.346 nan 8.270 nan 0.000 0.501 488 P HA -0.185 nan 4.420 nan 0.000 0.218 488 P C 0.643 177.941 177.300 -0.004 0.000 1.148 488 P CA 1.132 64.229 63.100 -0.005 0.000 0.822 488 P CB 0.166 31.858 31.700 -0.013 0.000 0.784 489 D N -0.907 119.490 120.400 -0.004 0.000 2.315 489 D HA -0.145 4.333 4.640 -0.271 0.000 0.211 489 D C 1.661 177.961 176.300 0.001 0.000 0.977 489 D CA 1.750 55.749 54.000 -0.002 0.000 0.894 489 D CB -0.700 40.098 40.800 -0.002 0.000 0.910 489 D HN 0.212 nan 8.370 nan 0.000 0.490 490 G N -0.606 108.197 108.800 0.004 0.000 2.268 490 G HA2 -0.317 3.480 3.960 -0.271 0.000 0.240 490 G HA3 -0.317 3.480 3.960 -0.271 0.000 0.240 490 G C 0.636 175.541 174.900 0.008 0.000 1.010 490 G CA 0.914 46.018 45.100 0.006 0.000 0.618 490 G HN 0.712 nan 8.290 nan 0.000 0.516 491 S N -0.447 115.258 115.700 0.008 0.000 2.625 491 S HA 0.663 4.970 4.470 -0.271 0.000 0.258 491 S C 0.103 174.709 174.600 0.010 0.000 1.256 491 S CA 0.771 58.975 58.200 0.008 0.000 0.983 491 S CB 1.401 64.604 63.200 0.006 0.000 1.032 491 S HN 0.724 nan 8.310 nan 0.000 0.572 492 T N 1.066 115.622 114.554 0.003 0.000 2.848 492 T HA 0.517 4.704 4.350 -0.271 0.000 0.285 492 T C -1.123 173.576 174.700 -0.002 0.000 0.995 492 T CA -0.489 61.614 62.100 0.005 0.000 0.970 492 T CB 1.143 70.001 68.868 -0.016 0.000 0.976 492 T HN 0.561 nan 8.240 nan 0.000 0.441 493 L N 3.907 125.160 121.223 0.051 0.000 2.264 493 L HA 0.731 4.909 4.340 -0.271 0.000 0.289 493 L C 0.753 177.680 176.870 0.095 0.000 1.044 493 L CA 1.199 56.084 54.840 0.074 0.000 0.807 493 L CB -0.038 42.089 42.059 0.115 0.000 1.192 493 L HN 0.956 nan 8.230 nan 0.000 0.425 494 G N 3.920 112.693 108.800 -0.045 0.000 2.662 494 G HA2 -0.215 3.582 3.960 -0.271 0.000 0.236 494 G HA3 -0.215 3.582 3.960 -0.271 0.000 0.236 494 G C -0.711 173.898 174.900 -0.485 0.000 1.212 494 G CA 0.092 45.119 45.100 -0.121 0.000 0.968 494 G HN 0.762 nan 8.290 nan 0.000 0.576 495 D N 1.807 122.073 120.400 -0.225 0.000 2.441 495 D HA 0.576 5.054 4.640 -0.271 0.000 0.231 495 D C -1.370 174.879 176.300 -0.084 0.000 1.073 495 D CA -1.776 52.094 54.000 -0.217 0.000 0.850 495 D CB 1.755 42.705 40.800 0.249 0.000 1.062 495 D HN -0.030 nan 8.370 nan 0.000 0.524 496 P HA -0.126 nan 4.420 nan 0.000 0.218 496 P C 1.022 178.334 177.300 0.020 0.000 1.146 496 P CA 0.975 64.053 63.100 -0.037 0.000 0.813 496 P CB 0.309 31.987 31.700 -0.038 0.000 0.778 497 A N -0.463 122.394 122.820 0.060 0.000 2.019 497 A HA -0.152 4.006 4.320 -0.271 0.000 0.219 497 A C 1.625 179.268 177.584 0.098 0.000 1.164 497 A CA 1.504 53.597 52.037 0.095 0.000 0.644 497 A CB -0.821 18.263 19.000 0.140 0.000 0.805 497 A HN 0.189 nan 8.150 nan 0.000 0.449 498 N N -0.567 118.186 118.700 0.088 0.000 2.235 498 N HA 0.149 4.727 4.740 -0.271 0.000 0.231 498 N C 1.076 176.616 175.510 0.049 0.000 1.177 498 N CA 0.230 53.341 53.050 0.102 0.000 0.874 498 N CB 0.675 39.236 38.487 0.123 0.000 1.097 498 N HN 0.185 nan 8.380 nan 0.000 0.518 499 V N 1.292 121.210 119.914 0.007 0.000 2.252 499 V HA -0.304 3.654 4.120 -0.271 0.000 0.249 499 V C 2.650 178.711 176.094 -0.056 0.000 1.056 499 V CA 1.968 64.246 62.300 -0.036 0.000 1.022 499 V CB -0.432 31.383 31.823 -0.014 0.000 0.641 499 V HN 0.390 nan 8.190 nan 0.000 0.445 500 Q N -1.099 118.670 119.800 -0.052 0.000 2.124 500 Q HA -0.243 3.934 4.340 -0.271 0.000 0.202 500 Q C 2.143 177.974 176.000 -0.282 0.000 0.977 500 Q CA 2.134 57.845 55.803 -0.154 0.000 0.850 500 Q CB -0.199 28.453 28.738 -0.143 0.000 0.901 500 Q HN 0.640 nan 8.270 nan 0.000 0.429 501 F N 0.745 120.494 119.950 -0.336 0.000 2.186 501 F HA -0.126 4.235 4.527 -0.278 0.000 0.299 501 F C 2.050 177.731 175.800 -0.198 0.000 1.090 501 F CA 1.816 59.609 58.000 -0.345 0.000 1.307 501 F CB -0.464 38.456 39.000 -0.134 0.000 1.019 501 F HN -0.001 nan 8.300 nan 0.000 0.489 502 T N 0.037 114.492 114.554 -0.165 0.000 2.746 502 T HA -0.200 3.988 4.350 -0.271 0.000 0.267 502 T C 1.751 176.362 174.700 -0.148 0.000 1.039 502 T CA 1.769 63.755 62.100 -0.192 0.000 1.142 502 T CB -0.346 68.401 68.868 -0.202 0.000 0.866 502 T HN 0.381 nan 8.240 nan 0.000 0.444 503 E N 0.519 120.631 120.200 -0.147 0.000 2.110 503 E HA -0.060 4.128 4.350 -0.271 0.000 0.193 503 E C 2.083 178.602 176.600 -0.134 0.000 0.988 503 E CA 0.889 57.230 56.400 -0.098 0.000 0.804 503 E CB -0.243 29.396 29.700 -0.100 0.000 0.745 503 E HN 0.501 nan 8.360 nan 0.000 0.458 504 I N 0.454 120.877 120.570 -0.244 0.000 2.676 504 I HA -0.246 3.762 4.170 -0.271 0.000 0.259 504 I C 2.152 178.151 176.117 -0.197 0.000 1.194 504 I CA 0.270 61.452 61.300 -0.197 0.000 1.473 504 I CB -0.167 37.708 38.000 -0.209 0.000 1.096 504 I HN 0.263 nan 8.210 nan 0.000 0.443 505 C N 0.765 119.885 119.300 -0.300 0.000 2.489 505 C HA -0.061 4.237 4.460 -0.271 0.000 0.279 505 C C 2.709 177.716 174.990 0.028 0.000 1.266 505 C CA 0.319 59.210 59.018 -0.212 0.000 1.707 505 C CB -0.607 26.944 27.740 -0.316 0.000 2.059 505 C HN 0.403 nan 8.230 nan 0.000 0.481 506 I N 0.895 121.526 120.570 0.101 0.000 2.127 506 I HA -0.306 3.702 4.170 -0.271 0.000 0.241 506 I C 2.744 178.870 176.117 0.015 0.000 1.075 506 I CA 1.891 63.252 61.300 0.102 0.000 1.334 506 I CB -0.769 37.287 38.000 0.094 0.000 1.040 506 I HN 0.467 nan 8.210 nan 0.000 0.405 507 Q N 0.470 120.256 119.800 -0.024 0.000 2.449 507 Q HA -0.233 3.944 4.340 -0.271 0.000 0.214 507 Q C 1.695 177.658 176.000 -0.061 0.000 0.986 507 Q CA 1.208 56.978 55.803 -0.055 0.000 0.893 507 Q CB 0.180 28.872 28.738 -0.076 0.000 0.940 507 Q HN 0.523 nan 8.270 nan 0.000 0.477 508 Q N -2.079 117.698 119.800 -0.038 0.000 2.246 508 Q HA 0.180 4.357 4.340 -0.271 0.000 0.222 508 Q C 0.874 176.857 176.000 -0.029 0.000 0.851 508 Q CA 0.844 56.626 55.803 -0.036 0.000 0.945 508 Q CB 1.904 30.616 28.738 -0.045 0.000 1.122 508 Q HN 0.518 nan 8.270 nan 0.000 0.508 509 G N -0.086 108.715 108.800 0.001 0.000 2.421 509 G HA2 -0.191 3.607 3.960 -0.271 0.000 0.188 509 G HA3 -0.191 3.607 3.960 -0.271 0.000 0.188 509 G C -0.414 174.529 174.900 0.072 0.000 1.001 509 G CA -0.387 44.719 45.100 0.009 0.000 0.693 509 G HN 0.201 nan 8.290 nan 0.000 0.479 510 W N 3.503 124.747 121.300 -0.095 0.000 2.391 510 W HA 0.462 4.956 4.660 -0.276 0.000 0.339 510 W C 0.524 177.022 176.519 -0.034 0.000 1.252 510 W CA 0.178 57.481 57.345 -0.070 0.000 1.304 510 W CB 0.467 29.884 29.460 -0.072 0.000 1.179 510 W HN 0.081 nan 8.180 nan 0.000 0.567 511 K N 6.261 126.384 120.400 -0.462 0.000 2.333 511 K HA 0.412 4.570 4.320 -0.271 0.000 0.241 511 K C 0.288 176.308 176.600 -0.966 0.000 1.193 511 K CA -0.360 55.622 56.287 -0.508 0.000 1.142 511 K CB -0.260 32.075 32.500 -0.276 0.000 1.731 511 K HN 0.468 nan 8.250 nan 0.000 0.344 512 A N 2.646 124.798 122.820 -1.113 0.000 2.561 512 A HA 0.049 4.207 4.320 -0.271 0.000 0.251 512 A C -1.508 175.699 177.584 -0.627 0.000 1.062 512 A CA -0.813 50.498 52.037 -1.211 0.000 0.761 512 A CB -0.024 18.750 19.000 -0.378 0.000 0.986 512 A HN 0.419 nan 8.150 nan 0.000 0.510 513 P HA -0.009 nan 4.420 nan 0.000 0.233 513 P C 0.346 177.506 177.300 -0.234 0.000 1.167 513 P CA 0.032 62.993 63.100 -0.232 0.000 0.770 513 P CB 0.171 31.830 31.700 -0.069 0.000 0.837 514 R N -1.308 118.960 120.500 -0.386 0.000 3.422 514 R HA -0.113 4.065 4.340 -0.271 0.000 0.267 514 R C 0.667 176.799 176.300 -0.281 0.000 1.074 514 R CA 0.762 56.455 56.100 -0.678 0.000 0.718 514 R CB -2.299 27.668 30.300 -0.556 0.000 1.157 514 R HN 0.351 nan 8.270 nan 0.000 0.440 515 G N -0.838 107.955 108.800 -0.012 0.000 2.671 515 G HA2 0.412 4.209 3.960 -0.271 0.000 0.275 515 G HA3 0.412 4.209 3.960 -0.271 0.000 0.275 515 G C 0.561 175.569 174.900 0.180 0.000 1.368 515 G CA -0.203 44.953 45.100 0.094 0.000 1.044 515 G HN 0.210 nan 8.290 nan 0.000 0.543 516 R N -1.765 118.841 120.500 0.178 0.000 2.156 516 R HA 0.197 4.375 4.340 -0.271 0.000 0.207 516 R C 0.011 176.184 176.300 -0.212 0.000 1.040 516 R CA 0.476 56.607 56.100 0.051 0.000 1.013 516 R CB 0.035 30.400 30.300 0.109 0.000 0.931 516 R HN 0.333 nan 8.270 nan 0.000 0.465 517 F N 1.648 121.611 119.950 0.022 0.000 2.542 517 F HA 0.303 4.667 4.527 -0.272 0.000 0.323 517 F C -1.113 174.733 175.800 0.077 0.000 1.411 517 F CA -1.209 56.601 58.000 -0.317 0.000 1.124 517 F CB 0.850 39.392 39.000 -0.763 0.000 1.331 517 F HN -0.238 nan 8.300 nan 0.000 0.560 518 D N 1.484 122.140 120.400 0.426 0.000 2.316 518 D HA 0.165 4.643 4.640 -0.271 0.000 0.245 518 D C 0.219 176.833 176.300 0.523 0.000 1.171 518 D CA -0.043 54.251 54.000 0.489 0.000 0.856 518 D CB 2.210 43.364 40.800 0.590 0.000 1.090 518 D HN -0.023 nan 8.370 nan 0.000 0.476 519 V N 3.917 124.083 119.914 0.420 0.000 2.493 519 V HA -0.046 3.912 4.120 -0.271 0.000 0.292 519 V C 1.120 177.269 176.094 0.090 0.000 1.016 519 V CA -0.144 62.281 62.300 0.209 0.000 1.097 519 V CB -0.021 31.873 31.823 0.118 0.000 0.947 519 V HN 0.378 nan 8.190 nan 0.000 0.479 520 L N 8.605 129.785 121.223 -0.073 0.000 2.482 520 L HA 0.238 4.416 4.340 -0.271 0.000 0.273 520 L C -1.713 174.953 176.870 -0.341 0.000 1.228 520 L CA -1.030 53.610 54.840 -0.332 0.000 0.827 520 L CB 0.569 42.538 42.059 -0.150 0.000 1.099 520 L HN 0.485 nan 8.230 nan 0.000 0.494 521 P HA 0.242 nan 4.420 nan 0.000 0.290 521 P C -0.991 176.233 177.300 -0.126 0.000 1.275 521 P CA -0.602 62.270 63.100 -0.379 0.000 0.841 521 P CB 1.195 32.482 31.700 -0.689 0.000 1.042 522 L N 2.642 123.865 121.223 0.001 0.000 2.426 522 L HA 0.254 4.431 4.340 -0.271 0.000 0.271 522 L C 0.815 177.754 176.870 0.114 0.000 1.169 522 L CA -0.194 54.707 54.840 0.102 0.000 0.836 522 L CB 0.131 42.282 42.059 0.152 0.000 1.112 522 L HN 0.291 nan 8.230 nan 0.000 0.465 523 L N 5.044 126.363 121.223 0.160 0.000 2.388 523 L HA 0.472 4.649 4.340 -0.271 0.000 0.267 523 L C -1.030 175.824 176.870 -0.026 0.000 0.995 523 L CA -0.407 54.449 54.840 0.026 0.000 0.864 523 L CB 1.004 43.124 42.059 0.101 0.000 1.216 523 L HN 0.518 nan 8.230 nan 0.000 0.430 524 L N 4.366 125.568 121.223 -0.036 0.000 2.296 524 L HA 0.479 4.657 4.340 -0.271 0.000 0.286 524 L C -0.246 176.514 176.870 -0.184 0.000 1.023 524 L CA -0.358 54.442 54.840 -0.067 0.000 0.812 524 L CB 1.827 43.872 42.059 -0.022 0.000 1.223 524 L HN 0.559 nan 8.230 nan 0.000 0.421 525 Q N 3.061 122.749 119.800 -0.186 0.000 2.368 525 Q HA 0.678 4.856 4.340 -0.271 0.000 0.263 525 Q C -1.218 174.645 176.000 -0.229 0.000 1.009 525 Q CA -0.563 55.100 55.803 -0.233 0.000 0.818 525 Q CB 1.850 30.507 28.738 -0.135 0.000 1.239 525 Q HN 0.777 nan 8.270 nan 0.000 0.464 526 A N 4.220 126.858 122.820 -0.303 0.000 2.330 526 A HA 0.354 4.511 4.320 -0.271 0.000 0.327 526 A C 0.148 177.264 177.584 -0.780 0.000 1.155 526 A CA -0.437 51.258 52.037 -0.570 0.000 0.803 526 A CB 0.641 19.560 19.000 -0.135 0.000 1.208 526 A HN 1.141 nan 8.150 nan 0.000 0.477 527 N N 0.849 118.584 118.700 -1.607 0.000 2.696 527 N HA -0.284 4.294 4.740 -0.271 0.000 0.249 527 N C 1.074 176.366 175.510 -0.363 0.000 1.090 527 N CA 1.314 53.902 53.050 -0.771 0.000 0.716 527 N CB -0.561 37.770 38.487 -0.260 0.000 1.020 527 N HN 2.086 nan 8.380 nan 0.000 0.548 528 G N -1.527 107.047 108.800 -0.377 0.000 2.253 528 G HA2 -0.327 3.470 3.960 -0.271 0.000 0.251 528 G HA3 -0.327 3.470 3.960 -0.271 0.000 0.251 528 G C 0.300 175.107 174.900 -0.156 0.000 0.998 528 G CA 0.397 45.352 45.100 -0.243 0.000 0.621 528 G HN 0.533 nan 8.290 nan 0.000 0.524 529 N N 1.619 120.212 118.700 -0.178 0.000 2.235 529 N HA 0.261 4.838 4.740 -0.271 0.000 0.231 529 N C -0.188 175.241 175.510 -0.135 0.000 1.330 529 N CA 0.373 53.363 53.050 -0.101 0.000 0.898 529 N CB 0.095 38.527 38.487 -0.091 0.000 1.151 529 N HN 0.301 nan 8.380 nan 0.000 0.472 530 D N 0.931 121.284 120.400 -0.078 0.000 2.382 530 D HA 0.192 4.669 4.640 -0.271 0.000 0.245 530 D C -1.838 174.251 176.300 -0.352 0.000 1.120 530 D CA -0.759 53.126 54.000 -0.191 0.000 0.890 530 D CB 0.090 40.925 40.800 0.059 0.000 1.201 530 D HN 0.276 nan 8.370 nan 0.000 0.433 531 P HA 0.068 nan 4.420 nan 0.000 0.270 531 P C -0.585 176.485 177.300 -0.383 0.000 1.223 531 P CA -0.103 62.610 63.100 -0.645 0.000 0.785 531 P CB 1.135 32.034 31.700 -1.335 0.000 0.923 532 E N 0.435 120.477 120.200 -0.264 0.000 2.359 532 E HA 0.529 4.716 4.350 -0.271 0.000 0.266 532 E C -0.555 175.833 176.600 -0.353 0.000 0.920 532 E CA -1.028 55.205 56.400 -0.278 0.000 0.788 532 E CB 1.640 31.195 29.700 -0.242 0.000 1.279 532 E HN 0.354 nan 8.360 nan 0.000 0.438 533 L N 1.439 122.303 121.223 -0.598 0.000 2.344 533 L HA 0.612 4.790 4.340 -0.271 0.000 0.272 533 L C -0.975 175.229 176.870 -1.111 0.000 1.035 533 L CA -0.594 53.917 54.840 -0.548 0.000 0.807 533 L CB 0.566 42.423 42.059 -0.337 0.000 1.237 533 L HN 0.473 nan 8.230 nan 0.000 0.442 534 F N -0.085 119.658 119.950 -0.345 0.000 2.650 534 F HA 0.283 3.891 4.527 -1.533 0.000 0.310 534 F C -0.470 175.107 175.800 -0.371 0.000 1.112 534 F CA -0.810 56.850 58.000 -0.566 0.000 0.986 534 F CB 1.784 40.100 39.000 -1.141 0.000 1.285 534 F HN 0.238 nan 8.300 nan 0.000 0.440 535 Q N 2.968 122.697 119.800 -0.118 0.000 2.340 535 Q HA 0.557 4.734 4.340 -0.271 0.000 0.259 535 Q C -0.818 175.284 176.000 0.169 0.000 0.964 535 Q CA -0.271 55.556 55.803 0.040 0.000 0.900 535 Q CB 0.907 29.703 28.738 0.096 0.000 1.228 535 Q HN 0.592 nan 8.270 nan 0.000 0.449 536 I N 6.726 127.435 120.570 0.232 0.000 2.828 536 I HA 0.007 4.014 4.170 -0.271 0.000 0.292 536 I C -1.760 174.489 176.117 0.221 0.000 1.206 536 I CA -1.370 60.113 61.300 0.304 0.000 1.420 536 I CB 0.219 38.311 38.000 0.154 0.000 1.368 536 I HN 0.541 nan 8.210 nan 0.000 0.556 537 P HA -0.058 nan 4.420 nan 0.000 0.253 537 P C -1.915 175.450 177.300 0.108 0.000 1.159 537 P CA -0.561 62.634 63.100 0.158 0.000 0.779 537 P CB 0.039 31.810 31.700 0.118 0.000 0.745 538 P HA -0.248 nan 4.420 nan 0.000 0.218 538 P C 1.341 178.683 177.300 0.069 0.000 1.152 538 P CA 1.446 64.600 63.100 0.090 0.000 0.857 538 P CB -0.226 31.529 31.700 0.092 0.000 0.787 539 E N -0.450 119.787 120.200 0.061 0.000 2.515 539 E HA -0.107 4.080 4.350 -0.271 0.000 0.201 539 E C 1.495 178.117 176.600 0.037 0.000 1.071 539 E CA 0.851 57.278 56.400 0.045 0.000 0.880 539 E CB -0.868 28.856 29.700 0.039 0.000 0.828 539 E HN 0.345 nan 8.360 nan 0.000 0.540 540 L N 0.449 121.697 121.223 0.042 0.000 2.515 540 L HA 0.139 4.317 4.340 -0.271 0.000 0.223 540 L C 0.681 177.572 176.870 0.036 0.000 1.079 540 L CA -0.066 54.792 54.840 0.031 0.000 0.857 540 L CB 0.757 42.828 42.059 0.021 0.000 1.050 540 L HN -0.124 nan 8.230 nan 0.000 0.476 541 V N 2.780 122.720 119.914 0.043 0.000 2.276 541 V HA 0.055 4.013 4.120 -0.271 0.000 0.249 541 V C 0.236 176.366 176.094 0.059 0.000 1.160 541 V CA -0.409 61.916 62.300 0.042 0.000 1.042 541 V CB 0.360 32.206 31.823 0.039 0.000 1.224 541 V HN 0.091 nan 8.190 nan 0.000 0.496 542 L N 5.102 126.361 121.223 0.060 0.000 2.499 542 L HA 0.310 4.488 4.340 -0.271 0.000 0.273 542 L C 0.226 177.136 176.870 0.067 0.000 1.195 542 L CA 0.926 55.794 54.840 0.048 0.000 0.882 542 L CB 0.138 42.219 42.059 0.036 0.000 1.133 542 L HN 0.630 nan 8.230 nan 0.000 0.483 543 E N 3.160 123.379 120.200 0.032 0.000 2.392 543 E HA 0.656 4.844 4.350 -0.271 0.000 0.269 543 E C -1.546 175.011 176.600 -0.070 0.000 0.924 543 E CA -1.034 55.390 56.400 0.040 0.000 0.784 543 E CB 2.469 32.229 29.700 0.101 0.000 1.292 543 E HN 0.388 nan 8.360 nan 0.000 0.447 544 V N 2.872 122.734 119.914 -0.087 0.000 2.482 544 V HA 0.315 4.272 4.120 -0.271 0.000 0.295 544 V C -2.386 173.700 176.094 -0.013 0.000 1.026 544 V CA -1.728 60.474 62.300 -0.164 0.000 0.856 544 V CB 1.656 33.170 31.823 -0.516 0.000 1.001 544 V HN 0.542 nan 8.190 nan 0.000 0.424 545 P HA 0.296 nan 4.420 nan 0.000 0.275 545 P C -0.903 176.447 177.300 0.083 0.000 1.227 545 P CA -0.165 62.941 63.100 0.011 0.000 0.781 545 P CB 1.287 32.984 31.700 -0.006 0.000 0.906 546 I N 4.626 125.283 120.570 0.145 0.000 2.304 546 I HA 0.294 4.301 4.170 -0.271 0.000 0.291 546 I C 1.167 177.491 176.117 0.345 0.000 1.018 546 I CA -0.367 61.092 61.300 0.266 0.000 1.260 546 I CB 0.401 38.640 38.000 0.397 0.000 1.390 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.244 125.907 120.500 0.272 0.000 2.912 547 R HA 0.528 4.706 4.340 -0.271 0.000 0.262 547 R C -1.043 175.278 176.300 0.035 0.000 1.057 547 R CA -0.690 55.573 56.100 0.272 0.000 0.981 547 R CB 1.994 32.414 30.300 0.201 0.000 1.201 547 R HN 0.508 nan 8.270 nan 0.000 0.484 548 H N 1.666 120.586 119.070 -0.250 0.000 2.472 548 H HA 0.334 4.728 4.556 -0.271 0.000 0.338 548 H C -1.828 173.168 175.328 -0.552 0.000 1.133 548 H CA -2.180 53.527 56.048 -0.569 0.000 1.216 548 H CB 2.350 31.614 29.762 -0.829 0.000 1.497 548 H HN 0.375 nan 8.280 nan 0.000 0.500 549 P HA 0.103 nan 4.420 nan 0.000 0.256 549 P C -0.041 177.055 177.300 -0.340 0.000 1.335 549 P CA 0.561 63.100 63.100 -0.935 0.000 0.808 549 P CB 0.529 31.313 31.700 -1.527 0.000 1.305 550 K N -1.529 118.814 120.400 -0.095 0.000 3.019 550 K HA 0.176 4.333 4.320 -0.271 0.000 0.192 550 K C 0.346 176.913 176.600 -0.056 0.000 1.680 550 K CA -0.007 56.188 56.287 -0.153 0.000 1.375 550 K CB 0.236 32.549 32.500 -0.312 0.000 1.968 550 K HN 0.010 nan 8.250 nan 0.000 0.624 551 F N 3.845 123.528 119.950 -0.445 0.000 2.405 551 F HA 0.139 4.503 4.527 -0.271 0.000 0.358 551 F C 0.573 175.997 175.800 -0.626 0.000 1.151 551 F CA -0.707 56.893 58.000 -0.667 0.000 1.161 551 F CB 0.593 38.893 39.000 -1.166 0.000 1.245 551 F HN -0.005 nan 8.300 nan 0.000 0.545 552 D N 2.856 123.178 120.400 -0.130 0.000 2.363 552 D HA -0.118 4.360 4.640 -0.271 0.000 0.220 552 D C 1.822 178.120 176.300 -0.004 0.000 0.994 552 D CA 0.574 54.552 54.000 -0.037 0.000 0.890 552 D CB 0.024 40.856 40.800 0.053 0.000 0.906 552 D HN 0.699 nan 8.370 nan 0.000 0.530 553 W N -0.398 121.005 121.300 0.173 0.000 2.905 553 W HA 0.068 4.566 4.660 -0.271 0.000 0.251 553 W C 1.407 178.003 176.519 0.127 0.000 1.305 553 W CA -0.521 56.887 57.345 0.105 0.000 1.465 553 W CB -1.173 28.312 29.460 0.041 0.000 1.122 553 W HN -0.196 nan 8.180 nan 0.000 0.659 554 F N 3.946 123.571 119.950 -0.541 0.000 2.095 554 F HA -0.252 4.112 4.527 -0.271 0.000 0.298 554 F C 2.705 178.484 175.800 -0.035 0.000 1.104 554 F CA 3.225 60.989 58.000 -0.393 0.000 1.232 554 F CB -0.332 38.378 39.000 -0.484 0.000 0.987 554 F HN -0.137 nan 8.300 nan 0.000 0.475 555 K N -0.577 119.886 120.400 0.104 0.000 2.362 555 K HA -0.211 3.947 4.320 -0.271 0.000 0.202 555 K C 1.245 177.852 176.600 0.012 0.000 1.045 555 K CA 1.856 58.188 56.287 0.073 0.000 0.936 555 K CB -0.628 31.926 32.500 0.089 0.000 0.747 555 K HN 0.247 nan 8.250 nan 0.000 0.467 556 D N 1.230 121.650 120.400 0.034 0.000 2.348 556 D HA -0.040 4.437 4.640 -0.271 0.000 0.216 556 D C 1.680 177.980 176.300 0.000 0.000 0.970 556 D CA 0.698 54.724 54.000 0.043 0.000 0.889 556 D CB 0.044 40.908 40.800 0.106 0.000 0.912 556 D HN 0.303 nan 8.370 nan 0.000 0.524 557 L N -0.124 121.049 121.223 -0.082 0.000 2.465 557 L HA 0.066 4.243 4.340 -0.271 0.000 0.224 557 L C 1.467 178.302 176.870 -0.057 0.000 1.145 557 L CA 0.418 55.195 54.840 -0.104 0.000 0.834 557 L CB -0.371 41.520 42.059 -0.280 0.000 0.944 557 L HN 0.031 nan 8.230 nan 0.000 0.451 558 G N 1.024 109.788 108.800 -0.061 0.000 2.273 558 G HA2 -0.283 3.515 3.960 -0.271 0.000 0.280 558 G HA3 -0.283 3.515 3.960 -0.271 0.000 0.280 558 G C 0.038 174.850 174.900 -0.146 0.000 1.047 558 G CA -0.055 45.012 45.100 -0.054 0.000 0.869 558 G HN 0.260 nan 8.290 nan 0.000 0.502 559 L N -0.274 120.846 121.223 -0.172 0.000 2.312 559 L HA 0.693 4.870 4.340 -0.271 0.000 0.281 559 L C 0.659 177.393 176.870 -0.228 0.000 1.070 559 L CA -0.521 54.170 54.840 -0.248 0.000 0.805 559 L CB 1.402 43.341 42.059 -0.201 0.000 1.174 559 L HN 0.468 nan 8.230 nan 0.000 0.434 560 K N 2.309 122.450 120.400 -0.432 0.000 2.532 560 K HA 0.515 4.673 4.320 -0.271 0.000 0.265 560 K C -1.958 174.772 176.600 0.216 0.000 0.948 560 K CA -0.983 55.219 56.287 -0.142 0.000 0.842 560 K CB 2.601 34.921 32.500 -0.300 0.000 1.392 560 K HN 0.554 nan 8.250 nan 0.000 0.436 561 W N 3.470 124.876 121.300 0.176 0.000 3.033 561 W HA 0.343 4.844 4.660 -0.265 0.000 0.336 561 W C -1.155 175.531 176.519 0.278 0.000 1.173 561 W CA -0.917 56.599 57.345 0.286 0.000 1.185 561 W CB 1.755 31.243 29.460 0.047 0.000 1.425 561 W HN 0.731 nan 8.180 nan 0.000 0.536 562 Y N 0.543 120.776 120.300 -0.112 0.000 2.301 562 Y HA 0.525 4.917 4.550 -0.264 0.000 0.328 562 Y C 1.008 177.142 175.900 0.390 0.000 1.242 562 Y CA 0.044 58.163 58.100 0.031 0.000 1.323 562 Y CB 0.304 38.640 38.460 -0.206 0.000 1.266 562 Y HN 0.452 nan 8.280 nan 0.000 0.527 563 G N 1.740 110.807 108.800 0.444 0.000 2.683 563 G HA2 0.039 3.837 3.960 -0.271 0.000 0.213 563 G HA3 0.039 3.837 3.960 -0.271 0.000 0.213 563 G C -0.367 174.877 174.900 0.574 0.000 1.142 563 G CA -0.028 45.407 45.100 0.557 0.000 0.793 563 G HN 0.532 nan 8.290 nan 0.000 0.534 564 L N 2.529 124.039 121.223 0.479 0.000 2.277 564 L HA 0.488 4.666 4.340 -0.271 0.000 0.284 564 L C -2.351 174.665 176.870 0.243 0.000 1.028 564 L CA -2.678 52.342 54.840 0.300 0.000 0.835 564 L CB 1.733 43.905 42.059 0.188 0.000 1.215 564 L HN -0.186 nan 8.230 nan 0.000 0.425 565 P HA 0.358 nan 4.420 nan 0.000 0.293 565 P C -1.319 175.890 177.300 -0.153 0.000 1.313 565 P CA -0.409 62.561 63.100 -0.217 0.000 0.787 565 P CB 1.595 32.761 31.700 -0.889 0.000 0.910 566 A N 4.282 127.013 122.820 -0.149 0.000 2.984 566 A HA 0.326 4.483 4.320 -0.271 0.000 0.320 566 A C -0.169 177.168 177.584 -0.410 0.000 1.142 566 A CA -0.595 51.286 52.037 -0.259 0.000 0.772 566 A CB 0.302 19.178 19.000 -0.208 0.000 1.195 566 A HN 0.293 nan 8.150 nan 0.000 0.459 567 V N 2.283 121.838 119.914 -0.599 0.000 2.584 567 V HA 0.051 4.009 4.120 -0.271 0.000 0.303 567 V C 1.339 176.956 176.094 -0.795 0.000 1.035 567 V CA 1.787 63.665 62.300 -0.702 0.000 1.172 567 V CB 0.766 32.055 31.823 -0.891 0.000 0.896 567 V HN 1.066 nan 8.190 nan 0.000 0.486 568 S N 1.658 117.095 115.700 -0.438 0.000 2.733 568 S HA 0.057 4.365 4.470 -0.271 0.000 0.247 568 S C 0.815 175.322 174.600 -0.155 0.000 1.043 568 S CA 0.044 58.066 58.200 -0.297 0.000 1.066 568 S CB -0.315 62.755 63.200 -0.216 0.000 1.045 568 S HN 0.917 nan 8.310 nan 0.000 0.586 569 N N 0.618 119.233 118.700 -0.142 0.000 2.235 569 N HA 0.286 4.863 4.740 -0.271 0.000 0.209 569 N C 0.278 175.787 175.510 -0.002 0.000 1.122 569 N CA -0.413 52.591 53.050 -0.078 0.000 0.845 569 N CB 0.035 38.458 38.487 -0.107 0.000 1.004 569 N HN 0.287 nan 8.380 nan 0.000 0.499 570 M N 1.112 120.736 119.600 0.041 0.000 2.368 570 M HA 0.315 4.633 4.480 -0.271 0.000 0.311 570 M C -0.543 175.873 176.300 0.195 0.000 1.168 570 M CA -0.745 54.647 55.300 0.154 0.000 1.044 570 M CB 2.017 34.761 32.600 0.240 0.000 1.506 570 M HN 0.115 nan 8.290 nan 0.000 0.475 571 L N 2.414 123.754 121.223 0.195 0.000 2.313 571 L HA 0.512 4.689 4.340 -0.271 0.000 0.283 571 L C -1.466 175.517 176.870 0.189 0.000 1.013 571 L CA -0.936 54.006 54.840 0.169 0.000 0.816 571 L CB 1.279 43.392 42.059 0.090 0.000 1.236 571 L HN 0.539 nan 8.230 nan 0.000 0.419 572 L N 5.108 126.452 121.223 0.202 0.000 2.272 572 L HA 0.435 4.613 4.340 -0.271 0.000 0.289 572 L C -0.441 176.479 176.870 0.083 0.000 1.032 572 L CA 0.225 55.109 54.840 0.074 0.000 0.810 572 L CB 1.364 43.472 42.059 0.082 0.000 1.205 572 L HN 0.688 nan 8.230 nan 0.000 0.422 573 E N 5.845 126.007 120.200 -0.064 0.000 2.133 573 E HA 0.508 4.696 4.350 -0.271 0.000 0.274 573 E C -1.462 175.068 176.600 -0.117 0.000 0.930 573 E CA -0.483 55.886 56.400 -0.052 0.000 0.770 573 E CB 0.972 30.631 29.700 -0.069 0.000 1.104 573 E HN 0.709 nan 8.360 nan 0.000 0.403 574 I N 3.524 124.035 120.570 -0.098 0.000 2.478 574 I HA 0.313 4.321 4.170 -0.271 0.000 0.287 574 I C 0.737 176.629 176.117 -0.375 0.000 1.042 574 I CA -0.673 60.423 61.300 -0.340 0.000 1.067 574 I CB 2.065 39.824 38.000 -0.402 0.000 1.233 574 I HN 0.880 nan 8.210 nan 0.000 0.431 575 G N 4.222 112.768 108.800 -0.423 0.000 2.379 575 G HA2 -0.130 3.668 3.960 -0.271 0.000 0.297 575 G HA3 -0.130 3.668 3.960 -0.271 0.000 0.297 575 G C 1.047 175.999 174.900 0.087 0.000 1.004 575 G CA 0.876 45.952 45.100 -0.039 0.000 0.921 575 G HN 1.546 nan 8.290 nan 0.000 0.511 576 G N -1.921 106.881 108.800 0.004 0.000 2.268 576 G HA2 -0.249 3.548 3.960 -0.271 0.000 0.240 576 G HA3 -0.249 3.548 3.960 -0.271 0.000 0.240 576 G C 0.604 175.456 174.900 -0.081 0.000 1.010 576 G CA 0.484 45.588 45.100 0.008 0.000 0.618 576 G HN 1.321 nan 8.290 nan 0.000 0.516 577 L N 0.940 122.058 121.223 -0.175 0.000 2.436 577 L HA 0.538 4.716 4.340 -0.271 0.000 0.265 577 L C 0.429 177.077 176.870 -0.369 0.000 1.168 577 L CA -0.118 54.506 54.840 -0.359 0.000 0.815 577 L CB 0.684 42.411 42.059 -0.554 0.000 1.109 577 L HN 0.199 nan 8.230 nan 0.000 0.462 578 E N 2.287 122.202 120.200 -0.474 0.000 2.185 578 E HA 0.332 4.519 4.350 -0.271 0.000 0.261 578 E C -1.474 174.845 176.600 -0.470 0.000 0.879 578 E CA -0.363 55.840 56.400 -0.328 0.000 0.756 578 E CB 1.378 30.981 29.700 -0.163 0.000 1.152 578 E HN 0.270 nan 8.360 nan 0.000 0.416 579 F N 2.069 121.991 119.950 -0.048 0.000 2.303 579 F HA 0.089 4.452 4.527 -0.274 0.000 0.368 579 F C 1.599 177.428 175.800 0.049 0.000 1.105 579 F CA -0.449 57.545 58.000 -0.010 0.000 1.153 579 F CB 1.004 39.980 39.000 -0.041 0.000 1.362 579 F HN 0.415 nan 8.300 nan 0.000 0.511 580 S N 1.356 117.154 115.700 0.162 0.000 2.453 580 S HA 0.171 4.478 4.470 -0.271 0.000 0.231 580 S C 0.899 175.610 174.600 0.186 0.000 1.005 580 S CA 0.299 58.586 58.200 0.145 0.000 0.949 580 S CB 0.044 63.301 63.200 0.094 0.000 0.774 580 S HN 0.479 nan 8.310 nan 0.000 0.510 581 A N 1.150 124.130 122.820 0.266 0.000 2.328 581 A HA 0.593 4.750 4.320 -0.271 0.000 0.318 581 A C -0.027 177.775 177.584 0.363 0.000 1.347 581 A CA -0.646 51.573 52.037 0.303 0.000 0.842 581 A CB 0.080 19.286 19.000 0.343 0.000 1.148 581 A HN 1.005 nan 8.150 nan 0.000 0.499 582 C N 1.247 120.709 119.300 0.269 0.000 3.482 582 C HA 0.514 4.811 4.460 -0.271 0.000 0.208 582 C C -2.710 172.400 174.990 0.200 0.000 1.306 582 C CA -1.889 57.267 59.018 0.230 0.000 1.254 582 C CB -0.113 27.792 27.740 0.276 0.000 1.832 582 C HN 0.580 nan 8.230 nan 0.000 0.554 583 P HA 0.381 nan 4.420 nan 0.000 0.268 583 P C -0.658 176.653 177.300 0.018 0.000 1.205 583 P CA 0.788 63.831 63.100 -0.095 0.000 0.771 583 P CB 0.640 32.250 31.700 -0.150 0.000 0.858 584 F N -0.565 119.318 119.950 -0.111 0.000 2.599 584 F HA 0.782 5.148 4.527 -0.268 0.000 0.311 584 F C -0.731 174.985 175.800 -0.140 0.000 1.076 584 F CA -1.157 56.788 58.000 -0.092 0.000 0.937 584 F CB 1.551 40.374 39.000 -0.295 0.000 1.282 584 F HN 0.423 nan 8.300 nan 0.000 0.460 585 S N 0.054 115.856 115.700 0.169 0.000 2.579 585 S HA 0.954 5.262 4.470 -0.271 0.000 0.272 585 S C -0.743 173.811 174.600 -0.078 0.000 1.141 585 S CA -0.206 58.013 58.200 0.033 0.000 0.843 585 S CB 1.492 64.777 63.200 0.142 0.000 1.122 585 S HN 1.505 nan 8.310 nan 0.000 0.468 586 G N -0.188 108.514 108.800 -0.163 0.000 3.418 586 G HA2 0.743 4.541 3.960 -0.271 0.000 0.179 586 G HA3 0.743 4.541 3.960 -0.271 0.000 0.179 586 G C -1.644 173.227 174.900 -0.048 0.000 1.212 586 G CA -0.218 44.698 45.100 -0.307 0.000 0.935 586 G HN 1.213 nan 8.290 nan 0.000 0.716 587 W N -1.452 119.847 121.300 -0.000 0.000 3.118 587 W HA 0.791 5.288 4.660 -0.272 0.000 0.328 587 W C -1.583 174.933 176.519 -0.005 0.000 1.239 587 W CA -2.280 55.080 57.345 0.024 0.000 1.176 587 W CB 0.307 29.829 29.460 0.102 0.000 1.433 587 W HN 0.474 nan 8.180 nan 0.000 0.562 588 Y N 2.522 123.019 120.300 0.329 0.000 2.379 588 Y HA 0.285 4.673 4.550 -0.271 0.000 0.337 588 Y C 0.919 176.899 175.900 0.133 0.000 1.238 588 Y CA -0.507 57.668 58.100 0.124 0.000 1.405 588 Y CB 1.150 39.573 38.460 -0.063 0.000 1.310 588 Y HN 0.429 nan 8.280 nan 0.000 0.569 589 M N 2.271 122.029 119.600 0.263 0.000 2.180 589 M HA 0.346 4.664 4.480 -0.271 0.000 0.350 589 M C 1.070 177.380 176.300 0.016 0.000 1.125 589 M CA -0.095 55.290 55.300 0.143 0.000 1.031 589 M CB 1.297 33.959 32.600 0.103 0.000 1.623 589 M HN 0.876 nan 8.290 nan 0.000 0.451 590 G N 1.755 110.526 108.800 -0.049 0.000 2.574 590 G HA2 -0.342 3.455 3.960 -0.271 0.000 0.220 590 G HA3 -0.342 3.455 3.960 -0.271 0.000 0.220 590 G C 1.150 175.913 174.900 -0.229 0.000 1.173 590 G CA 1.920 46.912 45.100 -0.179 0.000 0.772 590 G HN 0.897 nan 8.290 nan 0.000 0.585 591 T N -0.891 113.570 114.554 -0.155 0.000 2.897 591 T HA -0.085 4.103 4.350 -0.271 0.000 0.271 591 T C 1.926 176.474 174.700 -0.253 0.000 1.084 591 T CA 1.759 63.720 62.100 -0.233 0.000 1.123 591 T CB -0.315 68.378 68.868 -0.291 0.000 0.865 591 T HN 0.555 nan 8.240 nan 0.000 0.496 592 E N 0.748 120.819 120.200 -0.215 0.000 2.077 592 E HA -0.036 4.151 4.350 -0.271 0.000 0.193 592 E C 2.040 178.391 176.600 -0.415 0.000 0.989 592 E CA 1.420 57.703 56.400 -0.195 0.000 0.800 592 E CB -0.249 29.476 29.700 0.041 0.000 0.746 592 E HN 0.616 nan 8.360 nan 0.000 0.452 593 I N -0.032 120.113 120.570 -0.708 0.000 2.364 593 I HA -0.034 3.974 4.170 -0.271 0.000 0.241 593 I C 2.578 178.124 176.117 -0.951 0.000 1.082 593 I CA 0.782 61.366 61.300 -1.193 0.000 1.401 593 I CB -0.576 36.480 38.000 -1.573 0.000 1.126 593 I HN 0.097 nan 8.210 nan 0.000 0.429 594 G N 0.935 109.367 108.800 -0.614 0.000 2.459 594 G HA2 -0.185 3.612 3.960 -0.271 0.000 0.217 594 G HA3 -0.185 3.612 3.960 -0.271 0.000 0.217 594 G C 1.648 176.463 174.900 -0.142 0.000 1.183 594 G CA 1.320 46.258 45.100 -0.269 0.000 0.776 594 G HN 0.214 nan 8.290 nan 0.000 0.552 595 V N 0.345 120.141 119.914 -0.197 0.000 2.331 595 V HA 0.007 3.964 4.120 -0.271 0.000 0.242 595 V C 2.923 178.943 176.094 -0.124 0.000 1.034 595 V CA 1.444 63.660 62.300 -0.141 0.000 1.027 595 V CB -0.348 31.365 31.823 -0.184 0.000 0.667 595 V HN 0.157 nan 8.190 nan 0.000 0.457 596 R N 0.387 120.781 120.500 -0.178 0.000 2.057 596 R HA -0.013 4.165 4.340 -0.271 0.000 0.224 596 R C 1.987 178.224 176.300 -0.104 0.000 1.136 596 R CA 1.337 57.356 56.100 -0.135 0.000 0.968 596 R CB -1.052 29.159 30.300 -0.148 0.000 0.863 596 R HN 0.485 nan 8.270 nan 0.000 0.433 597 D N 0.088 120.342 120.400 -0.244 0.000 2.117 597 D HA -0.132 4.346 4.640 -0.271 0.000 0.198 597 D C 2.021 178.348 176.300 0.045 0.000 0.982 597 D CA 1.216 55.086 54.000 -0.217 0.000 0.828 597 D CB -0.190 40.122 40.800 -0.813 0.000 0.967 597 D HN 0.355 nan 8.370 nan 0.000 0.464 598 Y N -0.250 119.960 120.300 -0.150 0.000 2.314 598 Y HA -0.048 4.339 4.550 -0.271 0.000 0.294 598 Y C 2.353 178.299 175.900 0.076 0.000 1.119 598 Y CA 0.246 58.343 58.100 -0.004 0.000 1.179 598 Y CB 0.331 38.761 38.460 -0.050 0.000 1.025 598 Y HN 0.027 nan 8.280 nan 0.000 0.541 599 C N -0.972 118.440 119.300 0.186 0.000 3.019 599 C HA 0.141 4.439 4.460 -0.271 0.000 0.295 599 C C 0.299 175.334 174.990 0.075 0.000 1.256 599 C CA -0.737 58.354 59.018 0.121 0.000 1.706 599 C CB -0.742 27.044 27.740 0.078 0.000 2.153 599 C HN 0.249 nan 8.230 nan 0.000 0.618 600 D N 1.711 122.146 120.400 0.058 0.000 2.525 600 D HA -0.054 4.424 4.640 -0.271 0.000 0.235 600 D C 1.186 177.519 176.300 0.055 0.000 1.137 600 D CA 0.435 54.455 54.000 0.034 0.000 0.868 600 D CB 0.283 41.099 40.800 0.027 0.000 1.180 600 D HN 0.284 nan 8.370 nan 0.000 0.465 601 N N 0.992 119.714 118.700 0.036 0.000 2.289 601 N HA -0.185 4.392 4.740 -0.271 0.000 0.184 601 N C 1.031 176.566 175.510 0.042 0.000 1.016 601 N CA 0.942 54.017 53.050 0.042 0.000 0.872 601 N CB 0.163 38.669 38.487 0.031 0.000 0.973 601 N HN 0.327 nan 8.380 nan 0.000 0.433 602 S N -0.388 115.335 115.700 0.038 0.000 2.660 602 S HA 0.232 4.540 4.470 -0.271 0.000 0.227 602 S C 0.801 175.426 174.600 0.042 0.000 0.948 602 S CA -0.620 57.600 58.200 0.034 0.000 0.948 602 S CB 0.306 63.525 63.200 0.031 0.000 0.779 602 S HN 0.123 nan 8.310 nan 0.000 0.487 603 R N 0.067 120.608 120.500 0.068 0.000 3.066 603 R HA 0.360 4.537 4.340 -0.271 0.000 0.143 603 R C 0.335 176.682 176.300 0.079 0.000 1.187 603 R CA -0.550 55.615 56.100 0.108 0.000 0.722 603 R CB -1.095 29.328 30.300 0.206 0.000 1.366 603 R HN 0.308 nan 8.270 nan 0.000 0.421 604 Y N 1.896 122.294 120.300 0.163 0.000 2.632 604 Y HA 0.031 4.418 4.550 -0.272 0.000 0.301 604 Y C 0.571 176.541 175.900 0.115 0.000 1.172 604 Y CA 0.506 58.701 58.100 0.159 0.000 1.328 604 Y CB -0.738 37.879 38.460 0.260 0.000 1.016 604 Y HN 0.488 nan 8.280 nan 0.000 0.529 605 N N 1.631 120.454 118.700 0.205 0.000 2.823 605 N HA -0.227 4.350 4.740 -0.271 0.000 0.287 605 N C 0.707 176.306 175.510 0.148 0.000 1.007 605 N CA 0.274 53.412 53.050 0.147 0.000 0.840 605 N CB -0.748 37.797 38.487 0.097 0.000 0.944 605 N HN 0.634 nan 8.380 nan 0.000 0.590 606 I N -1.521 119.147 120.570 0.163 0.000 3.875 606 I HA 0.053 4.061 4.170 -0.271 0.000 0.329 606 I C 1.452 177.660 176.117 0.152 0.000 1.295 606 I CA -0.423 60.954 61.300 0.129 0.000 1.129 606 I CB 0.017 38.056 38.000 0.065 0.000 1.008 606 I HN 0.288 nan 8.210 nan 0.000 0.413 607 L N 1.238 122.565 121.223 0.173 0.000 1.970 607 L HA -0.188 3.990 4.340 -0.271 0.000 0.212 607 L C 2.636 179.692 176.870 0.311 0.000 1.071 607 L CA 2.000 56.973 54.840 0.222 0.000 0.751 607 L CB -0.423 41.736 42.059 0.166 0.000 0.889 607 L HN 0.357 nan 8.230 nan 0.000 0.432 608 E N -0.167 120.213 120.200 0.300 0.000 2.049 608 E HA -0.277 3.911 4.350 -0.271 0.000 0.198 608 E C 1.983 178.645 176.600 0.104 0.000 1.007 608 E CA 1.754 58.298 56.400 0.240 0.000 0.809 608 E CB -0.137 29.650 29.700 0.146 0.000 0.749 608 E HN 0.535 nan 8.360 nan 0.000 0.450 609 E N 0.393 120.641 120.200 0.082 0.000 2.065 609 E HA -0.226 3.962 4.350 -0.271 0.000 0.201 609 E C 2.244 178.863 176.600 0.032 0.000 1.016 609 E CA 1.740 58.157 56.400 0.029 0.000 0.818 609 E CB -0.241 29.480 29.700 0.036 0.000 0.749 609 E HN 0.102 nan 8.360 nan 0.000 0.453 610 V N 1.413 121.407 119.914 0.133 0.000 2.490 610 V HA -0.277 3.681 4.120 -0.271 0.000 0.250 610 V C 2.326 178.521 176.094 0.169 0.000 1.061 610 V CA 1.718 64.162 62.300 0.240 0.000 1.064 610 V CB -0.869 31.185 31.823 0.385 0.000 0.670 610 V HN 0.346 nan 8.190 nan 0.000 0.461 611 A N 0.106 123.030 122.820 0.173 0.000 1.877 611 A HA -0.224 3.933 4.320 -0.271 0.000 0.216 611 A C 2.319 179.851 177.584 -0.087 0.000 1.186 611 A CA 1.967 54.088 52.037 0.139 0.000 0.620 611 A CB -0.430 18.696 19.000 0.209 0.000 0.822 611 A HN 0.534 nan 8.150 nan 0.000 0.443 612 K N -0.189 120.120 120.400 -0.152 0.000 2.009 612 K HA -0.157 4.000 4.320 -0.271 0.000 0.210 612 K C 1.953 178.359 176.600 -0.324 0.000 1.049 612 K CA 1.518 57.669 56.287 -0.227 0.000 0.929 612 K CB -0.212 32.172 32.500 -0.192 0.000 0.714 612 K HN 0.205 nan 8.250 nan 0.000 0.440 613 K N 0.549 120.685 120.400 -0.440 0.000 2.218 613 K HA -0.121 4.037 4.320 -0.271 0.000 0.205 613 K C 1.859 177.874 176.600 -0.975 0.000 1.046 613 K CA 1.400 57.153 56.287 -0.891 0.000 0.933 613 K CB -0.158 31.459 32.500 -1.471 0.000 0.728 613 K HN 0.335 nan 8.250 nan 0.000 0.454 614 M N -0.067 119.209 119.600 -0.540 0.000 2.556 614 M HA -0.028 4.289 4.480 -0.271 0.000 0.245 614 M C -0.263 175.882 176.300 -0.257 0.000 1.128 614 M CA 0.152 55.242 55.300 -0.349 0.000 1.069 614 M CB -0.168 32.399 32.600 -0.055 0.000 1.469 614 M HN 0.005 nan 8.290 nan 0.000 0.494 615 D N 1.906 122.149 120.400 -0.260 0.000 2.697 615 D HA -0.153 4.325 4.640 -0.271 0.000 0.238 615 D C -1.162 175.058 176.300 -0.132 0.000 1.152 615 D CA 0.469 54.350 54.000 -0.199 0.000 0.666 615 D CB -0.888 39.796 40.800 -0.194 0.000 1.037 615 D HN 0.290 nan 8.370 nan 0.000 0.423 616 L N 0.317 121.472 121.223 -0.114 0.000 2.343 616 L HA 0.382 4.560 4.340 -0.271 0.000 0.275 616 L C 0.839 177.635 176.870 -0.124 0.000 1.056 616 L CA -1.011 53.801 54.840 -0.047 0.000 0.804 616 L CB 1.000 43.102 42.059 0.072 0.000 1.203 616 L HN 0.032 nan 8.230 nan 0.000 0.440 617 D N 2.884 123.242 120.400 -0.069 0.000 2.346 617 D HA 0.058 4.535 4.640 -0.271 0.000 0.267 617 D C 0.400 176.569 176.300 -0.217 0.000 1.320 617 D CA 0.364 54.299 54.000 -0.108 0.000 0.951 617 D CB 0.729 41.512 40.800 -0.027 0.000 1.079 617 D HN 0.398 nan 8.370 nan 0.000 0.509 618 M N 2.966 122.284 119.600 -0.469 0.000 2.453 618 M HA 0.145 4.463 4.480 -0.271 0.000 0.239 618 M C 1.692 177.746 176.300 -0.411 0.000 1.151 618 M CA -0.168 54.555 55.300 -0.961 0.000 0.989 618 M CB 0.427 32.263 32.600 -1.273 0.000 1.548 618 M HN 0.201 nan 8.290 nan 0.000 0.479 619 R N 1.813 122.202 120.500 -0.184 0.000 2.092 619 R HA -0.051 4.127 4.340 -0.271 0.000 0.231 619 R C 0.187 176.503 176.300 0.025 0.000 1.119 619 R CA 0.979 57.037 56.100 -0.070 0.000 0.970 619 R CB -0.176 30.094 30.300 -0.049 0.000 0.864 619 R HN 0.383 nan 8.270 nan 0.000 0.440 620 K N -0.259 120.195 120.400 0.089 0.000 2.371 620 K HA 0.259 4.417 4.320 -0.271 0.000 0.251 620 K C 0.525 177.281 176.600 0.260 0.000 0.934 620 K CA -0.447 55.925 56.287 0.142 0.000 0.798 620 K CB 1.865 34.420 32.500 0.093 0.000 1.204 620 K HN -0.156 nan 8.250 nan 0.000 0.427 621 T N -1.870 112.812 114.554 0.212 0.000 2.788 621 T HA -0.228 3.959 4.350 -0.271 0.000 0.268 621 T C 1.867 176.622 174.700 0.091 0.000 1.044 621 T CA 1.686 63.885 62.100 0.164 0.000 1.139 621 T CB -0.579 68.332 68.868 0.071 0.000 0.867 621 T HN 0.653 nan 8.240 nan 0.000 0.454 622 S N 2.023 117.774 115.700 0.086 0.000 2.537 622 S HA -0.082 4.226 4.470 -0.271 0.000 0.240 622 S C 2.120 176.765 174.600 0.076 0.000 0.981 622 S CA 0.960 59.195 58.200 0.059 0.000 0.948 622 S CB -0.966 62.263 63.200 0.048 0.000 0.759 622 S HN 0.803 nan 8.310 nan 0.000 0.531 623 S N 1.679 117.460 115.700 0.136 0.000 2.522 623 S HA 0.203 4.510 4.470 -0.271 0.000 0.227 623 S C 0.997 175.677 174.600 0.134 0.000 0.986 623 S CA 0.298 58.587 58.200 0.147 0.000 0.929 623 S CB -0.979 62.343 63.200 0.203 0.000 0.769 623 S HN 0.676 nan 8.310 nan 0.000 0.529 624 L N 0.599 121.866 121.223 0.072 0.000 3.865 624 L HA -0.167 4.010 4.340 -0.271 0.000 0.408 624 L C 1.579 178.446 176.870 -0.005 0.000 1.209 624 L CA 0.731 55.553 54.840 -0.030 0.000 0.940 624 L CB -2.665 39.393 42.059 -0.002 0.000 1.971 624 L HN 0.745 nan 8.230 nan 0.000 0.899 625 W N 0.068 121.386 121.300 0.029 0.000 2.374 625 W HA -0.134 4.364 4.660 -0.271 0.000 0.288 625 W C 1.721 178.269 176.519 0.048 0.000 1.218 625 W CA 1.227 58.593 57.345 0.035 0.000 1.245 625 W CB -0.704 28.770 29.460 0.023 0.000 1.126 625 W HN 0.264 nan 8.180 nan 0.000 0.545 626 K N 1.014 120.942 120.400 -0.787 0.000 2.097 626 K HA -0.157 4.000 4.320 -0.271 0.000 0.206 626 K C 1.517 177.983 176.600 -0.223 0.000 1.049 626 K CA 2.312 58.198 56.287 -0.668 0.000 0.933 626 K CB -0.277 31.671 32.500 -0.919 0.000 0.717 626 K HN 0.046 nan 8.250 nan 0.000 0.442 627 D N 0.523 120.815 120.400 -0.179 0.000 2.117 627 D HA -0.135 4.343 4.640 -0.271 0.000 0.198 627 D C 1.967 178.276 176.300 0.016 0.000 0.982 627 D CA 0.957 54.916 54.000 -0.069 0.000 0.828 627 D CB 0.012 40.777 40.800 -0.059 0.000 0.967 627 D HN 0.164 nan 8.370 nan 0.000 0.464 628 Q N 0.239 120.077 119.800 0.062 0.000 2.050 628 Q HA -0.137 4.041 4.340 -0.271 0.000 0.202 628 Q C 2.319 178.421 176.000 0.170 0.000 0.980 628 Q CA 1.393 57.271 55.803 0.125 0.000 0.840 628 Q CB -0.217 28.618 28.738 0.161 0.000 0.898 628 Q HN 0.307 nan 8.270 nan 0.000 0.424 629 A N 1.028 123.968 122.820 0.200 0.000 1.877 629 A HA -0.196 3.962 4.320 -0.271 0.000 0.216 629 A C 2.083 179.788 177.584 0.201 0.000 1.186 629 A CA 1.278 53.469 52.037 0.257 0.000 0.620 629 A CB -0.785 18.395 19.000 0.299 0.000 0.822 629 A HN 0.347 nan 8.150 nan 0.000 0.443 630 L N 0.235 121.528 121.223 0.115 0.000 2.013 630 L HA -0.185 3.992 4.340 -0.271 0.000 0.212 630 L C 2.413 179.329 176.870 0.076 0.000 1.073 630 L CA 2.249 57.134 54.840 0.075 0.000 0.753 630 L CB -0.602 41.459 42.059 0.003 0.000 0.890 630 L HN 0.191 nan 8.230 nan 0.000 0.432 631 V N -0.262 119.699 119.914 0.077 0.000 2.287 631 V HA -0.260 3.698 4.120 -0.271 0.000 0.248 631 V C 2.624 178.765 176.094 0.078 0.000 1.053 631 V CA 1.935 64.279 62.300 0.073 0.000 1.027 631 V CB -0.834 31.036 31.823 0.079 0.000 0.646 631 V HN 0.470 nan 8.190 nan 0.000 0.447 632 E N 0.015 120.297 120.200 0.137 0.000 2.110 632 E HA -0.132 4.055 4.350 -0.271 0.000 0.193 632 E C 2.150 178.791 176.600 0.069 0.000 0.988 632 E CA 1.221 57.717 56.400 0.160 0.000 0.804 632 E CB -0.333 29.558 29.700 0.318 0.000 0.745 632 E HN 0.593 nan 8.360 nan 0.000 0.458 633 I N 1.617 122.276 120.570 0.148 0.000 2.286 633 I HA -0.233 3.774 4.170 -0.271 0.000 0.248 633 I C 2.004 178.148 176.117 0.046 0.000 1.115 633 I CA 0.798 62.194 61.300 0.162 0.000 1.392 633 I CB -0.256 37.916 38.000 0.286 0.000 1.065 633 I HN 0.061 nan 8.210 nan 0.000 0.418 634 N N 0.702 119.412 118.700 0.016 0.000 2.354 634 N HA -0.014 4.564 4.740 -0.271 0.000 0.179 634 N C 1.963 177.434 175.510 -0.064 0.000 1.021 634 N CA 1.066 54.100 53.050 -0.027 0.000 0.887 634 N CB 0.194 38.673 38.487 -0.013 0.000 0.974 634 N HN 0.367 nan 8.380 nan 0.000 0.437 635 I N 1.200 121.699 120.570 -0.118 0.000 2.353 635 I HA -0.177 3.830 4.170 -0.271 0.000 0.248 635 I C 2.378 178.322 176.117 -0.288 0.000 1.119 635 I CA 0.453 61.632 61.300 -0.201 0.000 1.417 635 I CB -0.106 37.719 38.000 -0.292 0.000 1.078 635 I HN 0.033 nan 8.210 nan 0.000 0.421 636 A N 0.435 123.006 122.820 -0.415 0.000 1.858 636 A HA -0.166 3.992 4.320 -0.271 0.000 0.216 636 A C 2.401 179.943 177.584 -0.071 0.000 1.190 636 A CA 1.776 53.561 52.037 -0.421 0.000 0.617 636 A CB -1.032 17.528 19.000 -0.733 0.000 0.827 636 A HN 0.198 nan 8.150 nan 0.000 0.443 637 V N 0.286 120.187 119.914 -0.022 0.000 2.219 637 V HA -0.328 3.630 4.120 -0.271 0.000 0.248 637 V C 2.617 178.722 176.094 0.017 0.000 1.053 637 V CA 2.281 64.598 62.300 0.029 0.000 1.009 637 V CB -0.944 30.812 31.823 -0.111 0.000 0.636 637 V HN 0.594 nan 8.190 nan 0.000 0.445 638 L N -1.466 119.728 121.223 -0.048 0.000 2.043 638 L HA -0.276 3.902 4.340 -0.271 0.000 0.212 638 L C 2.466 179.369 176.870 0.055 0.000 1.075 638 L CA 2.261 57.087 54.840 -0.023 0.000 0.752 638 L CB -0.768 41.279 42.059 -0.021 0.000 0.891 638 L HN 0.444 nan 8.230 nan 0.000 0.432 639 Y N 0.728 120.980 120.300 -0.080 0.000 2.070 639 Y HA -0.308 4.080 4.550 -0.270 0.000 0.280 639 Y C 2.880 178.776 175.900 -0.007 0.000 1.148 639 Y CA 1.850 59.898 58.100 -0.087 0.000 1.125 639 Y CB -0.466 37.869 38.460 -0.209 0.000 0.975 639 Y HN 0.067 nan 8.280 nan 0.000 0.492 640 S N 0.183 115.868 115.700 -0.025 0.000 2.374 640 S HA -0.215 4.093 4.470 -0.271 0.000 0.227 640 S C 1.840 176.425 174.600 -0.025 0.000 1.037 640 S CA 1.664 59.837 58.200 -0.045 0.000 1.024 640 S CB -0.797 62.486 63.200 0.139 0.000 0.861 640 S HN 0.423 nan 8.310 nan 0.000 0.456 641 F N 1.725 121.614 119.950 -0.101 0.000 2.084 641 F HA -0.085 4.279 4.527 -0.271 0.000 0.296 641 F C 2.696 178.432 175.800 -0.106 0.000 1.111 641 F CA 1.167 59.127 58.000 -0.065 0.000 1.224 641 F CB -0.785 38.202 39.000 -0.022 0.000 0.991 641 F HN 0.186 nan 8.300 nan 0.000 0.471 642 Q N -0.676 119.159 119.800 0.059 0.000 2.124 642 Q HA -0.167 4.011 4.340 -0.271 0.000 0.202 642 Q C 2.355 178.271 176.000 -0.140 0.000 0.977 642 Q CA 1.809 57.585 55.803 -0.045 0.000 0.850 642 Q CB -0.306 28.395 28.738 -0.062 0.000 0.901 642 Q HN 0.272 nan 8.270 nan 0.000 0.429 643 S N 0.933 116.474 115.700 -0.264 0.000 2.355 643 S HA -0.118 4.189 4.470 -0.271 0.000 0.222 643 S C 1.047 175.539 174.600 -0.181 0.000 1.031 643 S CA 1.287 59.311 58.200 -0.292 0.000 0.993 643 S CB -0.146 62.758 63.200 -0.493 0.000 0.859 643 S HN 0.344 nan 8.310 nan 0.000 0.453 644 D N 0.564 120.861 120.400 -0.172 0.000 2.378 644 D HA 0.084 4.561 4.640 -0.271 0.000 0.227 644 D C 0.477 176.707 176.300 -0.117 0.000 1.012 644 D CA 0.388 54.301 54.000 -0.145 0.000 0.905 644 D CB -0.183 40.505 40.800 -0.188 0.000 0.895 644 D HN 0.094 nan 8.370 nan 0.000 0.532 645 K N -0.455 119.885 120.400 -0.100 0.000 3.162 645 K HA -0.143 4.015 4.320 -0.271 0.000 0.268 645 K C -1.411 175.157 176.600 -0.054 0.000 1.062 645 K CA 0.132 56.377 56.287 -0.071 0.000 0.769 645 K CB -1.644 30.816 32.500 -0.066 0.000 1.274 645 K HN 0.024 nan 8.250 nan 0.000 0.478 646 V N 1.282 121.177 119.914 -0.031 0.000 2.513 646 V HA 0.374 4.332 4.120 -0.271 0.000 0.299 646 V C 0.706 176.877 176.094 0.128 0.000 1.035 646 V CA -0.565 61.749 62.300 0.024 0.000 0.889 646 V CB 1.935 33.716 31.823 -0.070 0.000 0.988 646 V HN 0.358 nan 8.190 nan 0.000 0.440 647 T N 5.868 120.465 114.554 0.072 0.000 2.946 647 T HA 0.443 4.631 4.350 -0.271 0.000 0.311 647 T C -0.236 174.533 174.700 0.116 0.000 1.063 647 T CA 0.784 62.861 62.100 -0.039 0.000 1.139 647 T CB 0.122 68.843 68.868 -0.245 0.000 0.994 647 T HN 0.607 nan 8.240 nan 0.000 0.547 648 I N 1.830 122.398 120.570 -0.003 0.000 2.793 648 I HA 0.527 4.534 4.170 -0.271 0.000 0.295 648 I C -1.755 174.381 176.117 0.031 0.000 1.610 648 I CA -0.838 60.510 61.300 0.080 0.000 0.986 648 I CB 1.674 39.681 38.000 0.011 0.000 1.402 648 I HN 0.474 nan 8.210 nan 0.000 0.500 649 V N 4.991 124.976 119.914 0.119 0.000 2.789 649 V HA 0.522 4.479 4.120 -0.271 0.000 0.311 649 V C -1.327 174.815 176.094 0.080 0.000 1.073 649 V CA -0.271 62.094 62.300 0.108 0.000 0.921 649 V CB 2.342 34.297 31.823 0.220 0.000 1.009 649 V HN 0.859 nan 8.190 nan 0.000 0.426 650 D N 3.675 124.101 120.400 0.044 0.000 2.312 650 D HA 0.225 4.702 4.640 -0.271 0.000 0.248 650 D C 1.271 177.565 176.300 -0.011 0.000 1.086 650 D CA 0.019 54.029 54.000 0.017 0.000 0.948 650 D CB 0.562 41.341 40.800 -0.035 0.000 1.162 650 D HN 0.721 nan 8.370 nan 0.000 0.446 651 H N 0.630 119.635 119.070 -0.108 0.000 2.422 651 H HA -0.189 4.205 4.556 -0.271 0.000 0.298 651 H C 0.944 176.167 175.328 -0.175 0.000 1.098 651 H CA 1.489 57.434 56.048 -0.171 0.000 1.315 651 H CB -0.631 28.971 29.762 -0.266 0.000 1.382 651 H HN 0.535 nan 8.280 nan 0.000 0.523 652 H N 0.876 119.764 119.070 -0.303 0.000 2.276 652 H HA -0.096 4.298 4.556 -0.270 0.000 0.301 652 H C 2.591 177.901 175.328 -0.030 0.000 1.073 652 H CA 1.548 57.508 56.048 -0.148 0.000 1.311 652 H CB -0.430 29.211 29.762 -0.203 0.000 1.379 652 H HN 0.415 nan 8.280 nan 0.000 0.494 653 S N 0.669 116.425 115.700 0.093 0.000 2.374 653 S HA -0.187 4.121 4.470 -0.271 0.000 0.227 653 S C 2.411 177.077 174.600 0.111 0.000 1.037 653 S CA 1.431 59.683 58.200 0.088 0.000 1.024 653 S CB -0.351 62.888 63.200 0.066 0.000 0.861 653 S HN 0.484 nan 8.310 nan 0.000 0.456 654 A N 0.862 123.749 122.820 0.112 0.000 1.873 654 A HA -0.057 4.100 4.320 -0.271 0.000 0.215 654 A C 2.520 180.206 177.584 0.171 0.000 1.186 654 A CA 2.363 54.489 52.037 0.150 0.000 0.616 654 A CB -1.659 17.423 19.000 0.136 0.000 0.823 654 A HN 0.802 nan 8.150 nan 0.000 0.442 655 T N -1.828 112.810 114.554 0.139 0.000 2.777 655 T HA -0.155 4.033 4.350 -0.271 0.000 0.266 655 T C 1.775 176.605 174.700 0.217 0.000 1.040 655 T CA 1.400 63.604 62.100 0.173 0.000 1.141 655 T CB -0.402 68.533 68.868 0.113 0.000 0.868 655 T HN 0.608 nan 8.240 nan 0.000 0.444 656 E N 1.124 121.424 120.200 0.167 0.000 2.085 656 E HA -0.163 4.025 4.350 -0.271 0.000 0.194 656 E C 2.362 179.053 176.600 0.152 0.000 0.994 656 E CA 1.362 57.850 56.400 0.147 0.000 0.801 656 E CB -0.263 29.505 29.700 0.113 0.000 0.743 656 E HN 0.504 nan 8.360 nan 0.000 0.453 657 S N -0.067 115.731 115.700 0.164 0.000 2.382 657 S HA -0.141 4.167 4.470 -0.271 0.000 0.228 657 S C 1.447 176.166 174.600 0.198 0.000 1.027 657 S CA 1.049 59.347 58.200 0.162 0.000 0.991 657 S CB -0.382 62.918 63.200 0.167 0.000 0.823 657 S HN 0.390 nan 8.310 nan 0.000 0.469 658 F N 2.023 122.045 119.950 0.120 0.000 2.234 658 F HA -0.032 4.333 4.527 -0.271 0.000 0.299 658 F C 1.782 177.680 175.800 0.164 0.000 1.087 658 F CA 0.864 58.955 58.000 0.150 0.000 1.340 658 F CB -0.155 38.913 39.000 0.114 0.000 1.031 658 F HN 0.101 nan 8.300 nan 0.000 0.500 659 I N 0.763 121.429 120.570 0.160 0.000 2.179 659 I HA -0.298 3.710 4.170 -0.271 0.000 0.242 659 I C 2.437 178.540 176.117 -0.023 0.000 1.088 659 I CA 1.497 62.838 61.300 0.069 0.000 1.357 659 I CB -1.330 36.750 38.000 0.134 0.000 1.051 659 I HN 0.198 nan 8.210 nan 0.000 0.409 660 K N 0.237 120.651 120.400 0.023 0.000 2.032 660 K HA -0.291 3.866 4.320 -0.271 0.000 0.209 660 K C 2.355 178.943 176.600 -0.020 0.000 1.048 660 K CA 1.978 58.275 56.287 0.015 0.000 0.927 660 K CB -0.298 32.233 32.500 0.051 0.000 0.712 660 K HN 0.316 nan 8.250 nan 0.000 0.441 661 H N 0.110 119.102 119.070 -0.130 0.000 2.387 661 H HA -0.054 4.340 4.556 -0.270 0.000 0.299 661 H C 2.046 177.232 175.328 -0.236 0.000 1.090 661 H CA 2.140 58.085 56.048 -0.172 0.000 1.332 661 H CB -0.028 29.612 29.762 -0.203 0.000 1.386 661 H HN 0.170 nan 8.280 nan 0.000 0.516 662 M N 0.105 119.419 119.600 -0.476 0.000 2.067 662 M HA -0.175 4.142 4.480 -0.271 0.000 0.260 662 M C 2.072 178.326 176.300 -0.077 0.000 1.069 662 M CA 2.154 57.241 55.300 -0.355 0.000 1.117 662 M CB -0.064 32.389 32.600 -0.245 0.000 1.334 662 M HN 0.476 nan 8.290 nan 0.000 0.407 663 E N -0.066 120.093 120.200 -0.069 0.000 2.085 663 E HA -0.211 3.976 4.350 -0.271 0.000 0.194 663 E C 1.632 178.223 176.600 -0.016 0.000 0.994 663 E CA 1.316 57.709 56.400 -0.011 0.000 0.801 663 E CB -0.311 29.370 29.700 -0.031 0.000 0.743 663 E HN 0.514 nan 8.360 nan 0.000 0.453 664 N N 0.959 119.608 118.700 -0.085 0.000 2.069 664 N HA -0.165 4.413 4.740 -0.271 0.000 0.191 664 N C 1.684 177.121 175.510 -0.123 0.000 1.031 664 N CA 1.006 54.007 53.050 -0.083 0.000 0.852 664 N CB -0.244 38.197 38.487 -0.078 0.000 1.018 664 N HN 0.145 nan 8.380 nan 0.000 0.423 665 E N 0.077 120.117 120.200 -0.268 0.000 2.077 665 E HA -0.142 4.045 4.350 -0.271 0.000 0.193 665 E C 1.985 178.459 176.600 -0.210 0.000 0.989 665 E CA 0.862 57.079 56.400 -0.305 0.000 0.800 665 E CB -0.506 28.891 29.700 -0.505 0.000 0.746 665 E HN 0.505 nan 8.360 nan 0.000 0.452 666 Y N 1.443 121.654 120.300 -0.149 0.000 2.224 666 Y HA -0.210 4.177 4.550 -0.270 0.000 0.289 666 Y C 2.620 178.484 175.900 -0.060 0.000 1.146 666 Y CA 2.029 60.080 58.100 -0.081 0.000 1.182 666 Y CB -0.069 38.354 38.460 -0.061 0.000 0.983 666 Y HN 0.123 nan 8.280 nan 0.000 0.524 667 R N -1.681 118.860 120.500 0.069 0.000 2.080 667 R HA -0.028 4.150 4.340 -0.271 0.000 0.222 667 R C 1.931 178.229 176.300 -0.002 0.000 1.107 667 R CA 1.600 57.721 56.100 0.034 0.000 0.980 667 R CB -1.252 29.063 30.300 0.026 0.000 0.879 667 R HN 0.220 nan 8.270 nan 0.000 0.439 668 C N 0.254 119.541 119.300 -0.022 0.000 2.514 668 C HA 0.261 4.559 4.460 -0.271 0.000 0.271 668 C C 2.286 177.252 174.990 -0.041 0.000 1.399 668 C CA 0.221 59.226 59.018 -0.021 0.000 1.765 668 C CB -0.792 26.945 27.740 -0.006 0.000 1.893 668 C HN 0.556 nan 8.230 nan 0.000 0.531 669 R N -0.760 119.691 120.500 -0.083 0.000 2.556 669 R HA 0.242 4.420 4.340 -0.271 0.000 0.276 669 R C 1.303 177.522 176.300 -0.135 0.000 0.931 669 R CA 0.920 56.956 56.100 -0.107 0.000 1.061 669 R CB 0.483 30.694 30.300 -0.148 0.000 1.432 669 R HN 0.363 nan 8.270 nan 0.000 0.547 670 G N 0.045 108.761 108.800 -0.141 0.000 2.141 670 G HA2 -0.140 3.658 3.960 -0.271 0.000 0.242 670 G HA3 -0.140 3.658 3.960 -0.271 0.000 0.242 670 G C 0.123 174.837 174.900 -0.311 0.000 0.982 670 G CA 0.072 45.085 45.100 -0.146 0.000 0.662 670 G HN 0.820 nan 8.290 nan 0.000 0.527 671 G N -2.395 106.061 108.800 -0.573 0.000 2.336 671 G HA2 0.535 4.332 3.960 -0.271 0.000 0.300 671 G HA3 0.535 4.332 3.960 -0.271 0.000 0.300 671 G C -0.963 173.517 174.900 -0.700 0.000 1.375 671 G CA 0.321 44.814 45.100 -1.012 0.000 0.885 671 G HN 1.783 nan 8.290 nan 0.000 0.599 672 C N 2.364 121.315 119.300 -0.581 0.000 2.789 672 C HA 0.662 4.960 4.460 -0.271 0.000 0.367 672 C C -2.490 172.368 174.990 -0.220 0.000 1.062 672 C CA -1.178 57.663 59.018 -0.296 0.000 1.297 672 C CB 1.032 28.630 27.740 -0.236 0.000 1.794 672 C HN 0.680 nan 8.230 nan 0.000 0.474 673 P HA 0.387 nan 4.420 nan 0.000 0.271 673 P C -0.651 176.522 177.300 -0.211 0.000 1.226 673 P CA 0.577 63.249 63.100 -0.712 0.000 0.765 673 P CB 1.109 32.181 31.700 -1.047 0.000 0.835 674 A N 2.777 125.552 122.820 -0.075 0.000 2.422 674 A HA 0.434 4.592 4.320 -0.271 0.000 0.302 674 A C -0.949 176.679 177.584 0.073 0.000 1.041 674 A CA -0.543 51.548 52.037 0.090 0.000 0.708 674 A CB 1.307 20.493 19.000 0.310 0.000 1.257 674 A HN 0.444 nan 8.150 nan 0.000 0.414 675 D N 1.976 122.410 120.400 0.055 0.000 2.485 675 D HA 0.132 4.609 4.640 -0.271 0.000 0.229 675 D C 0.819 177.244 176.300 0.208 0.000 1.101 675 D CA -0.582 53.483 54.000 0.108 0.000 0.906 675 D CB 0.168 40.978 40.800 0.018 0.000 1.019 675 D HN 0.591 nan 8.370 nan 0.000 0.516 676 W N 3.744 125.071 121.300 0.045 0.000 2.290 676 W HA -0.315 4.182 4.660 -0.270 0.000 0.318 676 W C 1.681 178.233 176.519 0.056 0.000 1.248 676 W CA 1.435 58.799 57.345 0.031 0.000 1.263 676 W CB -0.022 29.437 29.460 -0.000 0.000 1.147 676 W HN 0.290 nan 8.180 nan 0.000 0.494 677 V N -0.589 119.639 119.914 0.523 0.000 2.380 677 V HA -0.324 3.634 4.120 -0.271 0.000 0.251 677 V C 1.513 177.755 176.094 0.247 0.000 1.063 677 V CA 2.190 64.747 62.300 0.428 0.000 1.055 677 V CB -0.884 31.189 31.823 0.416 0.000 0.657 677 V HN 0.334 nan 8.190 nan 0.000 0.455 678 W N -1.575 119.724 121.300 -0.000 0.000 2.872 678 W HA 0.251 4.747 4.660 -0.272 0.000 0.266 678 W C 2.081 178.506 176.519 -0.156 0.000 1.276 678 W CA -0.161 57.149 57.345 -0.058 0.000 1.471 678 W CB -0.067 29.378 29.460 -0.026 0.000 1.071 678 W HN 0.105 nan 8.180 nan 0.000 0.619 679 I N -0.296 120.254 120.570 -0.032 0.000 2.333 679 I HA -0.070 3.938 4.170 -0.271 0.000 0.246 679 I C 0.763 176.693 176.117 -0.311 0.000 1.106 679 I CA 0.713 61.866 61.300 -0.245 0.000 1.411 679 I CB -1.573 36.208 38.000 -0.364 0.000 1.082 679 I HN -0.430 nan 8.210 nan 0.000 0.420 680 V N 4.099 123.739 119.914 -0.457 0.000 2.529 680 V HA 0.041 3.999 4.120 -0.271 0.000 0.292 680 V C -1.874 174.045 176.094 -0.291 0.000 1.028 680 V CA -0.879 61.136 62.300 -0.476 0.000 1.074 680 V CB -0.124 31.184 31.823 -0.857 0.000 0.958 680 V HN 0.145 nan 8.190 nan 0.000 0.481 681 P HA 0.132 nan 4.420 nan 0.000 0.270 681 P C -1.853 175.314 177.300 -0.222 0.000 1.223 681 P CA -1.140 61.834 63.100 -0.210 0.000 0.785 681 P CB 0.046 31.623 31.700 -0.204 0.000 0.923 682 P HA -0.003 nan 4.420 nan 0.000 0.242 682 P C -0.051 177.131 177.300 -0.197 0.000 1.197 682 P CA 1.122 64.102 63.100 -0.201 0.000 0.765 682 P CB -0.022 31.556 31.700 -0.203 0.000 0.936 683 M N -4.898 114.548 119.600 -0.256 0.000 2.569 683 M HA 0.505 4.822 4.480 -0.271 0.000 0.279 683 M C -0.234 175.939 176.300 -0.210 0.000 1.253 683 M CA -0.602 54.559 55.300 -0.232 0.000 0.867 683 M CB 1.877 34.308 32.600 -0.280 0.000 1.727 683 M HN -0.362 nan 8.290 nan 0.000 0.467 684 S N 0.380 116.014 115.700 -0.109 0.000 3.419 684 S HA -0.208 4.100 4.470 -0.271 0.000 0.350 684 S C 1.153 175.711 174.600 -0.070 0.000 1.128 684 S CA 1.039 59.217 58.200 -0.037 0.000 0.999 684 S CB -2.160 61.098 63.200 0.097 0.000 0.923 684 S HN 1.266 nan 8.310 nan 0.000 0.522 685 G N 2.507 111.236 108.800 -0.118 0.000 2.802 685 G HA2 -0.404 3.394 3.960 -0.271 0.000 0.222 685 G HA3 -0.404 3.394 3.960 -0.271 0.000 0.222 685 G C 1.464 176.191 174.900 -0.288 0.000 1.248 685 G CA 1.973 46.998 45.100 -0.125 0.000 0.787 685 G HN 1.416 nan 8.290 nan 0.000 0.643 686 S N 0.803 116.037 115.700 -0.777 0.000 2.537 686 S HA -0.002 4.306 4.470 -0.271 0.000 0.240 686 S C 2.030 176.547 174.600 -0.139 0.000 0.981 686 S CA 1.237 58.806 58.200 -1.052 0.000 0.948 686 S CB -0.505 61.975 63.200 -1.200 0.000 0.759 686 S HN 0.856 nan 8.310 nan 0.000 0.531 687 I N 0.108 120.664 120.570 -0.023 0.000 3.928 687 I HA 0.279 4.287 4.170 -0.271 0.000 0.335 687 I C 0.281 176.521 176.117 0.205 0.000 1.325 687 I CA -0.437 60.939 61.300 0.126 0.000 1.107 687 I CB -0.368 37.705 38.000 0.122 0.000 1.014 687 I HN 0.191 nan 8.210 nan 0.000 0.400 688 T N -1.506 113.157 114.554 0.182 0.000 2.895 688 T HA 0.454 4.642 4.350 -0.271 0.000 0.283 688 T C -1.521 173.340 174.700 0.267 0.000 1.014 688 T CA -1.873 60.344 62.100 0.195 0.000 1.037 688 T CB 1.791 70.719 68.868 0.100 0.000 1.006 688 T HN -0.091 nan 8.240 nan 0.000 0.468 689 P HA -0.096 nan 4.420 nan 0.000 0.218 689 P C 1.825 179.325 177.300 0.334 0.000 1.149 689 P CA 1.081 64.368 63.100 0.313 0.000 0.817 689 P CB -0.341 31.489 31.700 0.217 0.000 0.785 690 V N -3.674 116.380 119.914 0.234 0.000 2.720 690 V HA -0.211 3.747 4.120 -0.271 0.000 0.256 690 V C 2.353 178.520 176.094 0.121 0.000 1.082 690 V CA 1.295 63.700 62.300 0.174 0.000 1.101 690 V CB -2.284 29.569 31.823 0.050 0.000 0.693 690 V HN -0.110 nan 8.190 nan 0.000 0.479 691 F N 1.821 121.742 119.950 -0.049 0.000 2.134 691 F HA -0.145 4.219 4.527 -0.271 0.000 0.299 691 F C 2.481 178.396 175.800 0.192 0.000 1.097 691 F CA 2.229 60.182 58.000 -0.078 0.000 1.264 691 F CB -0.260 38.572 39.000 -0.281 0.000 1.001 691 F HN 0.278 nan 8.300 nan 0.000 0.479 692 H N -0.949 118.451 119.070 0.549 0.000 2.539 692 H HA 0.082 4.476 4.556 -0.270 0.000 0.267 692 H C 0.297 175.868 175.328 0.406 0.000 0.982 692 H CA 0.195 56.525 56.048 0.469 0.000 1.146 692 H CB -0.205 29.819 29.762 0.436 0.000 1.382 692 H HN 0.252 nan 8.280 nan 0.000 0.577 693 Q N 2.136 122.208 119.800 0.453 0.000 2.331 693 Q HA 0.131 4.308 4.340 -0.271 0.000 0.257 693 Q C -0.545 175.684 176.000 0.382 0.000 0.957 693 Q CA -0.333 55.686 55.803 0.360 0.000 0.923 693 Q CB 0.591 29.513 28.738 0.307 0.000 1.212 693 Q HN 0.240 nan 8.270 nan 0.000 0.443 694 E N 3.571 123.943 120.200 0.287 0.000 2.392 694 E HA 0.195 4.382 4.350 -0.271 0.000 0.264 694 E C -0.482 176.249 176.600 0.218 0.000 1.024 694 E CA 0.369 56.899 56.400 0.217 0.000 0.903 694 E CB 0.766 30.574 29.700 0.180 0.000 0.963 694 E HN 0.608 nan 8.360 nan 0.000 0.432 695 M N 2.328 122.057 119.600 0.215 0.000 2.619 695 M HA 0.423 4.740 4.480 -0.271 0.000 0.297 695 M C -1.070 175.335 176.300 0.176 0.000 1.229 695 M CA -0.718 54.724 55.300 0.237 0.000 0.860 695 M CB 1.765 34.551 32.600 0.311 0.000 1.741 695 M HN 0.233 nan 8.290 nan 0.000 0.462 696 L N 1.687 123.024 121.223 0.191 0.000 2.319 696 L HA 0.482 4.660 4.340 -0.271 0.000 0.281 696 L C -0.614 176.327 176.870 0.118 0.000 1.005 696 L CA -0.361 54.592 54.840 0.188 0.000 0.828 696 L CB 1.495 43.721 42.059 0.279 0.000 1.227 696 L HN 0.693 nan 8.230 nan 0.000 0.415 697 N N 3.401 122.165 118.700 0.107 0.000 2.425 697 N HA 0.505 5.083 4.740 -0.271 0.000 0.268 697 N C -1.658 173.924 175.510 0.120 0.000 0.991 697 N CA -0.410 52.645 53.050 0.009 0.000 0.931 697 N CB 1.073 39.579 38.487 0.033 0.000 1.130 697 N HN 0.478 nan 8.380 nan 0.000 0.493 698 Y N 0.208 120.523 120.300 0.024 0.000 2.609 698 Y HA 0.481 4.869 4.550 -0.270 0.000 0.336 698 Y C -1.187 174.713 175.900 -0.000 0.000 1.129 698 Y CA -1.349 56.763 58.100 0.020 0.000 1.040 698 Y CB 0.850 39.336 38.460 0.043 0.000 1.310 698 Y HN 0.189 nan 8.280 nan 0.000 0.460 699 R N 2.722 123.336 120.500 0.191 0.000 2.215 699 R HA 0.605 4.782 4.340 -0.271 0.000 0.336 699 R C -1.216 175.151 176.300 0.112 0.000 0.996 699 R CA -0.573 55.578 56.100 0.085 0.000 0.847 699 R CB 1.121 31.442 30.300 0.034 0.000 1.127 699 R HN 0.662 nan 8.270 nan 0.000 0.465 700 L N 1.115 122.385 121.223 0.079 0.000 2.334 700 L HA 0.547 4.725 4.340 -0.271 0.000 0.270 700 L C 0.511 177.390 176.870 0.015 0.000 1.018 700 L CA -0.695 54.186 54.840 0.068 0.000 0.811 700 L CB 2.072 44.173 42.059 0.070 0.000 1.271 700 L HN 0.486 nan 8.230 nan 0.000 0.443 701 T N 0.768 115.339 114.554 0.028 0.000 2.916 701 T HA 0.547 4.735 4.350 -0.271 0.000 0.292 701 T C -2.635 172.099 174.700 0.056 0.000 1.055 701 T CA -1.839 60.266 62.100 0.008 0.000 1.009 701 T CB 1.992 70.870 68.868 0.017 0.000 1.118 701 T HN 0.218 nan 8.240 nan 0.000 0.497 702 P HA 0.243 nan 4.420 nan 0.000 0.267 702 P C -1.118 176.070 177.300 -0.186 0.000 1.201 702 P CA 0.011 63.049 63.100 -0.103 0.000 0.775 702 P CB 0.438 32.057 31.700 -0.136 0.000 0.854 703 S N 0.484 116.023 115.700 -0.268 0.000 2.625 703 S HA 0.657 4.965 4.470 -0.271 0.000 0.271 703 S C -1.358 172.991 174.600 -0.419 0.000 1.161 703 S CA -0.857 57.160 58.200 -0.304 0.000 0.820 703 S CB 0.791 63.906 63.200 -0.143 0.000 1.137 703 S HN 0.125 nan 8.310 nan 0.000 0.470 704 F N 1.315 121.192 119.950 -0.122 0.000 2.415 704 F HA 0.598 4.962 4.527 -0.272 0.000 0.348 704 F C 0.838 176.543 175.800 -0.158 0.000 1.119 704 F CA -0.355 57.575 58.000 -0.117 0.000 1.069 704 F CB 1.377 40.283 39.000 -0.157 0.000 1.124 704 F HN 0.486 nan 8.300 nan 0.000 0.472 705 E N 2.177 122.413 120.200 0.060 0.000 2.281 705 E HA 0.310 4.498 4.350 -0.271 0.000 0.262 705 E C -1.087 175.514 176.600 0.003 0.000 0.933 705 E CA -0.850 55.525 56.400 -0.041 0.000 0.809 705 E CB 1.899 31.600 29.700 0.001 0.000 1.242 705 E HN 0.520 nan 8.360 nan 0.000 0.418 706 Y N 0.682 120.993 120.300 0.018 0.000 2.298 706 Y HA 0.167 4.554 4.550 -0.272 0.000 0.329 706 Y C 0.952 176.840 175.900 -0.020 0.000 1.293 706 Y CA -0.249 57.849 58.100 -0.004 0.000 1.388 706 Y CB 1.121 39.569 38.460 -0.020 0.000 1.309 706 Y HN 0.309 nan 8.280 nan 0.000 0.544 707 Q N 0.798 120.679 119.800 0.135 0.000 2.472 707 Q HA 0.479 4.657 4.340 -0.271 0.000 0.281 707 Q C -3.171 172.775 176.000 -0.090 0.000 0.997 707 Q CA -2.404 53.407 55.803 0.012 0.000 0.828 707 Q CB 1.678 30.416 28.738 -0.001 0.000 1.443 707 Q HN 0.283 nan 8.270 nan 0.000 0.390 708 P HA 0.058 nan 4.420 nan 0.000 0.265 708 P C -0.937 176.120 177.300 -0.404 0.000 1.193 708 P CA 0.102 63.063 63.100 -0.232 0.000 0.765 708 P CB 0.350 31.936 31.700 -0.190 0.000 0.823 709 D N 4.829 124.875 120.400 -0.591 0.000 2.487 709 D HA -0.039 4.438 4.640 -0.271 0.000 0.243 709 D C -0.922 174.706 176.300 -1.120 0.000 1.154 709 D CA -0.948 52.400 54.000 -1.087 0.000 0.876 709 D CB 0.513 40.249 40.800 -1.772 0.000 1.161 709 D HN 0.297 nan 8.370 nan 0.000 0.478 710 P HA -0.172 nan 4.420 nan 0.000 0.217 710 P C 1.435 178.208 177.300 -0.878 0.000 1.148 710 P CA 1.291 63.808 63.100 -0.972 0.000 0.828 710 P CB -0.144 30.795 31.700 -1.269 0.000 0.783 711 W N 1.081 121.882 121.300 -0.831 0.000 2.392 711 W HA 0.001 4.495 4.660 -0.277 0.000 0.279 711 W C 1.202 177.701 176.519 -0.033 0.000 1.225 711 W CA 0.690 57.831 57.345 -0.339 0.000 1.233 711 W CB -2.306 27.116 29.460 -0.063 0.000 1.122 711 W HN -0.140 nan 8.180 nan 0.000 0.561 712 N N 0.157 118.776 118.700 -0.135 0.000 2.383 712 N HA 0.038 4.615 4.740 -0.271 0.000 0.192 712 N C 0.593 176.083 175.510 -0.035 0.000 1.141 712 N CA 1.331 54.385 53.050 0.007 0.000 0.851 712 N CB 0.283 38.718 38.487 -0.087 0.000 0.976 712 N HN 0.304 nan 8.380 nan 0.000 0.465 713 T N -1.996 112.513 114.554 -0.075 0.000 3.105 713 T HA -0.015 4.173 4.350 -0.271 0.000 0.257 713 T C 0.237 174.944 174.700 0.012 0.000 0.949 713 T CA -0.286 61.782 62.100 -0.053 0.000 0.959 713 T CB 0.326 69.117 68.868 -0.127 0.000 1.205 713 T HN 0.186 nan 8.240 nan 0.000 0.496 714 H N 3.691 122.697 119.070 -0.107 0.000 3.070 714 H HA 0.263 4.659 4.556 -0.267 0.000 0.313 714 H C -0.029 175.237 175.328 -0.103 0.000 0.997 714 H CA -0.287 55.678 56.048 -0.139 0.000 1.438 714 H CB 0.338 29.988 29.762 -0.187 0.000 1.455 714 H HN 0.091 nan 8.280 nan 0.000 0.575 715 V N 4.372 123.977 119.914 -0.515 0.000 2.270 715 V HA 0.220 4.178 4.120 -0.271 0.000 0.263 715 V C -0.001 175.734 176.094 -0.598 0.000 1.066 715 V CA -1.189 60.907 62.300 -0.340 0.000 0.857 715 V CB -1.105 30.629 31.823 -0.149 0.000 1.099 715 V HN 0.604 nan 8.190 nan 0.000 0.476 716 W N 0.000 120.989 121.300 -0.518 0.000 2.388 716 W HA 0.000 4.494 4.660 -0.277 0.000 0.303 716 W CA 0.000 57.155 57.345 -0.316 0.000 1.226 716 W CB 0.000 29.415 29.460 -0.075 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535