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 3n62_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 176.062 176.300 -0.396 0.000 0.893 299 R CA 0.000 55.908 56.100 -0.321 0.000 0.921 299 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 300 F N 4.412 124.426 119.950 0.107 0.000 2.458 300 F HA 0.530 5.059 4.527 0.003 0.000 0.336 300 F C -0.011 175.839 175.800 0.084 0.000 1.114 300 F CA -0.813 57.259 58.000 0.119 0.000 0.987 300 F CB 1.522 40.559 39.000 0.062 0.000 1.130 300 F HN 0.073 nan 8.300 nan 0.000 0.458 301 L N 4.041 125.412 121.223 0.246 0.000 2.341 301 L HA 0.495 4.837 4.340 0.003 0.000 0.278 301 L C -0.515 176.439 176.870 0.141 0.000 1.005 301 L CA -0.853 54.036 54.840 0.083 0.000 0.818 301 L CB 1.945 43.914 42.059 -0.149 0.000 1.259 301 L HN 0.583 nan 8.230 nan 0.000 0.418 302 K N 2.881 123.337 120.400 0.093 0.000 2.138 302 K HA 0.619 4.941 4.320 0.003 0.000 0.263 302 K C -0.812 175.819 176.600 0.052 0.000 0.965 302 K CA -0.675 55.653 56.287 0.069 0.000 0.868 302 K CB 2.466 34.981 32.500 0.024 0.000 1.083 302 K HN 0.400 nan 8.250 nan 0.000 0.443 303 V N -0.743 119.182 119.914 0.018 0.000 2.628 303 V HA 0.567 4.689 4.120 0.003 0.000 0.306 303 V C -0.623 175.412 176.094 -0.099 0.000 1.045 303 V CA -0.957 61.341 62.300 -0.004 0.000 0.905 303 V CB 1.658 33.498 31.823 0.029 0.000 0.997 303 V HN 0.730 nan 8.190 nan 0.000 0.436 304 K N 2.851 123.184 120.400 -0.112 0.000 2.259 304 K HA 0.443 4.765 4.320 0.003 0.000 0.249 304 K C -0.932 175.524 176.600 -0.241 0.000 0.942 304 K CA -0.760 55.355 56.287 -0.287 0.000 0.816 304 K CB 1.749 33.913 32.500 -0.560 0.000 1.155 304 K HN 0.927 nan 8.250 nan 0.000 0.428 305 N N 3.194 121.748 118.700 -0.243 0.000 2.419 305 N HA 0.116 4.858 4.740 0.003 0.000 0.277 305 N C -0.302 175.119 175.510 -0.148 0.000 1.006 305 N CA -0.283 52.725 53.050 -0.069 0.000 0.923 305 N CB 0.594 39.084 38.487 0.004 0.000 1.140 305 N HN 0.639 nan 8.380 nan 0.000 0.488 306 W N 1.704 123.089 121.300 0.141 0.000 3.139 306 W HA 0.196 4.857 4.660 0.003 0.000 0.260 306 W C 1.749 178.293 176.519 0.041 0.000 1.312 306 W CA -0.249 57.165 57.345 0.115 0.000 1.606 306 W CB 0.605 30.174 29.460 0.181 0.000 1.118 306 W HN 0.541 nan 8.180 nan 0.000 0.675 307 E N -0.698 119.597 120.200 0.159 0.000 2.140 307 E HA -0.059 4.293 4.350 0.003 0.000 0.191 307 E C 2.008 178.613 176.600 0.008 0.000 0.973 307 E CA 1.788 58.188 56.400 0.001 0.000 0.829 307 E CB -0.389 29.275 29.700 -0.059 0.000 0.781 307 E HN 0.298 nan 8.360 nan 0.000 0.466 308 T N -2.360 112.196 114.554 0.003 0.000 3.001 308 T HA 0.074 4.426 4.350 0.003 0.000 0.251 308 T C 0.385 175.046 174.700 -0.065 0.000 1.040 308 T CA 0.306 62.391 62.100 -0.025 0.000 0.985 308 T CB 0.345 69.202 68.868 -0.019 0.000 1.011 308 T HN -0.184 nan 8.240 nan 0.000 0.509 309 D N 0.233 120.565 120.400 -0.114 0.000 3.006 309 D HA -0.133 4.509 4.640 0.003 0.000 0.208 309 D C 0.004 176.194 176.300 -0.182 0.000 1.116 309 D CA 0.698 54.584 54.000 -0.189 0.000 0.998 309 D CB -2.022 38.697 40.800 -0.136 0.000 1.124 309 D HN 0.476 nan 8.370 nan 0.000 0.413 310 V N 0.941 120.771 119.914 -0.139 0.000 2.557 310 V HA 0.079 4.201 4.120 0.003 0.000 0.301 310 V C 0.980 176.970 176.094 -0.173 0.000 1.026 310 V CA 0.143 62.364 62.300 -0.132 0.000 1.137 310 V CB 1.257 33.018 31.823 -0.104 0.000 0.917 310 V HN -0.020 nan 8.190 nan 0.000 0.484 311 V N 6.926 126.743 119.914 -0.162 0.000 2.459 311 V HA 0.537 4.659 4.120 0.003 0.000 0.295 311 V C -0.040 175.956 176.094 -0.163 0.000 1.029 311 V CA -0.527 61.672 62.300 -0.168 0.000 0.874 311 V CB 1.595 33.331 31.823 -0.144 0.000 0.985 311 V HN 0.636 nan 8.190 nan 0.000 0.438 312 L N 2.998 124.096 121.223 -0.210 0.000 2.319 312 L HA 0.738 5.080 4.340 0.003 0.000 0.267 312 L C -0.068 176.774 176.870 -0.047 0.000 1.011 312 L CA -0.488 54.208 54.840 -0.240 0.000 0.818 312 L CB 2.458 44.073 42.059 -0.740 0.000 1.316 312 L HN 0.531 nan 8.230 nan 0.000 0.432 313 T N -0.146 114.489 114.554 0.136 0.000 2.792 313 T HA 0.219 4.571 4.350 0.003 0.000 0.280 313 T C -0.988 173.962 174.700 0.418 0.000 0.990 313 T CA -0.459 61.782 62.100 0.235 0.000 0.960 313 T CB 1.466 70.408 68.868 0.122 0.000 0.939 313 T HN 0.454 nan 8.240 nan 0.000 0.439 314 D N 2.268 122.915 120.400 0.412 0.000 2.280 314 D HA 0.229 4.871 4.640 0.003 0.000 0.236 314 D C 0.888 177.380 176.300 0.321 0.000 1.082 314 D CA -0.340 53.856 54.000 0.326 0.000 0.834 314 D CB 1.613 42.614 40.800 0.335 0.000 1.100 314 D HN 0.634 nan 8.370 nan 0.000 0.486 315 T N 1.090 115.729 114.554 0.142 0.000 2.969 315 T HA -0.040 4.312 4.350 0.003 0.000 0.250 315 T C 1.849 176.393 174.700 -0.259 0.000 1.021 315 T CA -0.230 61.846 62.100 -0.040 0.000 1.003 315 T CB 0.081 68.966 68.868 0.029 0.000 1.040 315 T HN 0.249 nan 8.240 nan 0.000 0.492 316 L N 3.292 124.426 121.223 -0.148 0.000 2.127 316 L HA -0.105 4.237 4.340 0.003 0.000 0.211 316 L C 2.591 179.262 176.870 -0.331 0.000 1.089 316 L CA 1.934 56.678 54.840 -0.159 0.000 0.757 316 L CB -1.022 41.021 42.059 -0.027 0.000 0.899 316 L HN 0.603 nan 8.230 nan 0.000 0.434 317 H N -1.056 117.681 119.070 -0.555 0.000 2.492 317 H HA -0.188 4.370 4.556 0.004 0.000 0.296 317 H C 1.914 176.935 175.328 -0.512 0.000 1.095 317 H CA 1.649 57.060 56.048 -1.061 0.000 1.281 317 H CB -0.793 28.407 29.762 -0.936 0.000 1.374 317 H HN 0.452 nan 8.280 nan 0.000 0.545 318 L N 0.468 121.147 121.223 -0.906 0.000 2.353 318 L HA -0.094 4.248 4.340 0.003 0.000 0.220 318 L C 1.993 178.695 176.870 -0.280 0.000 1.133 318 L CA 0.923 55.438 54.840 -0.542 0.000 0.798 318 L CB -0.178 41.564 42.059 -0.528 0.000 0.922 318 L HN 0.128 nan 8.230 nan 0.000 0.445 319 K N -0.425 119.832 120.400 -0.238 0.000 2.404 319 K HA 0.124 4.446 4.320 0.003 0.000 0.194 319 K C 0.845 177.411 176.600 -0.057 0.000 1.023 319 K CA 0.049 56.266 56.287 -0.115 0.000 1.094 319 K CB 0.328 32.781 32.500 -0.077 0.000 0.841 319 K HN 0.066 nan 8.250 nan 0.000 0.523 320 S N 0.530 116.179 115.700 -0.086 0.000 2.562 320 S HA 0.067 4.539 4.470 0.003 0.000 0.281 320 S C 1.045 175.651 174.600 0.010 0.000 1.333 320 S CA 0.340 58.547 58.200 0.011 0.000 1.052 320 S CB 0.886 64.084 63.200 -0.003 0.000 0.884 320 S HN 0.341 nan 8.310 nan 0.000 0.506 321 T N 4.015 118.593 114.554 0.040 0.000 3.280 321 T HA 0.327 4.679 4.350 0.003 0.000 0.256 321 T C 0.486 175.205 174.700 0.032 0.000 0.995 321 T CA -0.127 61.989 62.100 0.026 0.000 1.144 321 T CB -0.616 68.268 68.868 0.025 0.000 1.140 321 T HN 0.542 nan 8.240 nan 0.000 0.423 322 L N 2.070 123.317 121.223 0.040 0.000 2.461 322 L HA 0.373 4.715 4.340 0.003 0.000 0.259 322 L C 0.475 177.370 176.870 0.042 0.000 1.248 322 L CA -0.090 54.772 54.840 0.037 0.000 0.823 322 L CB 0.144 42.224 42.059 0.034 0.000 1.111 322 L HN 0.346 nan 8.230 nan 0.000 0.516 323 E N -1.044 119.177 120.200 0.035 0.000 2.250 323 E HA 0.162 4.514 4.350 0.003 0.000 0.269 323 E C 0.395 177.017 176.600 0.036 0.000 1.018 323 E CA -0.022 56.399 56.400 0.035 0.000 0.873 323 E CB 1.522 31.239 29.700 0.028 0.000 1.134 323 E HN 0.704 nan 8.360 nan 0.000 0.403 324 T N -1.366 113.210 114.554 0.037 0.000 3.035 324 T HA 0.194 4.546 4.350 0.003 0.000 0.259 324 T C 1.415 176.129 174.700 0.024 0.000 1.078 324 T CA 0.466 62.586 62.100 0.034 0.000 1.132 324 T CB 0.179 69.073 68.868 0.044 0.000 0.900 324 T HN 0.769 nan 8.240 nan 0.000 0.480 325 G N 0.473 109.288 108.800 0.024 0.000 2.258 325 G HA2 -0.254 3.708 3.960 0.003 0.000 0.233 325 G HA3 -0.254 3.708 3.960 0.003 0.000 0.233 325 G C 0.341 175.255 174.900 0.025 0.000 1.006 325 G CA -0.174 44.939 45.100 0.022 0.000 0.620 325 G HN 0.755 nan 8.290 nan 0.000 0.511 326 C N 1.802 121.117 119.300 0.025 0.000 2.520 326 C HA 0.837 5.299 4.460 0.003 0.000 0.376 326 C C 1.105 176.109 174.990 0.023 0.000 1.268 326 C CA 0.605 59.638 59.018 0.024 0.000 2.414 326 C CB 0.841 28.594 27.740 0.020 0.000 2.521 326 C HN 1.018 nan 8.230 nan 0.000 0.618 327 T N -1.368 113.200 114.554 0.024 0.000 2.742 327 T HA 0.383 4.735 4.350 0.003 0.000 0.282 327 T C 0.360 175.043 174.700 -0.029 0.000 1.025 327 T CA -0.466 61.642 62.100 0.014 0.000 1.020 327 T CB 0.960 69.863 68.868 0.058 0.000 1.317 327 T HN 0.516 nan 8.240 nan 0.000 0.538 328 E N -0.585 119.552 120.200 -0.106 0.000 2.333 328 E HA -0.010 4.342 4.350 0.003 0.000 0.198 328 E C 1.222 177.651 176.600 -0.285 0.000 1.007 328 E CA 1.241 57.505 56.400 -0.226 0.000 0.845 328 E CB -0.258 29.241 29.700 -0.335 0.000 0.766 328 E HN 0.745 nan 8.360 nan 0.000 0.507 329 H N -1.627 117.443 119.070 -0.000 0.000 2.750 329 H HA 0.401 4.959 4.556 0.003 0.000 0.263 329 H C -0.125 175.202 175.328 -0.002 0.000 0.964 329 H CA -0.028 56.020 56.048 -0.001 0.000 1.205 329 H CB 1.289 31.051 29.762 0.000 0.000 1.454 329 H HN -0.024 nan 8.280 nan 0.000 0.503 330 I N 0.474 121.104 120.570 0.099 0.000 2.649 330 I HA 0.196 4.368 4.170 0.003 0.000 0.289 330 I C -1.398 174.739 176.117 0.033 0.000 1.222 330 I CA -0.863 60.474 61.300 0.061 0.000 1.046 330 I CB 1.420 39.458 38.000 0.063 0.000 1.272 330 I HN 0.107 nan 8.210 nan 0.000 0.425 331 C N 8.034 127.346 119.300 0.020 0.000 2.307 331 C HA 0.517 4.979 4.460 0.003 0.000 0.340 331 C C 0.902 175.903 174.990 0.018 0.000 1.275 331 C CA -0.544 58.482 59.018 0.013 0.000 1.811 331 C CB 0.473 28.213 27.740 -0.000 0.000 2.372 331 C HN 0.795 nan 8.230 nan 0.000 0.531 332 M N 5.114 124.728 119.600 0.023 0.000 2.655 332 M HA 0.190 4.672 4.480 0.003 0.000 0.311 332 M C 1.747 178.068 176.300 0.036 0.000 1.229 332 M CA 0.107 55.423 55.300 0.027 0.000 0.972 332 M CB -0.461 32.154 32.600 0.025 0.000 1.366 332 M HN 1.000 nan 8.290 nan 0.000 0.500 333 G N 1.446 110.267 108.800 0.036 0.000 2.462 333 G HA2 -0.191 3.771 3.960 0.003 0.000 0.220 333 G HA3 -0.191 3.771 3.960 0.003 0.000 0.220 333 G C 1.355 176.309 174.900 0.090 0.000 1.121 333 G CA 1.360 46.493 45.100 0.055 0.000 0.758 333 G HN 0.589 nan 8.290 nan 0.000 0.559 334 S N -0.309 115.439 115.700 0.080 0.000 2.572 334 S HA 0.403 4.875 4.470 0.003 0.000 0.228 334 S C 0.447 175.106 174.600 0.098 0.000 0.963 334 S CA -0.659 57.606 58.200 0.108 0.000 0.939 334 S CB 0.154 63.404 63.200 0.083 0.000 0.804 334 S HN 0.012 nan 8.310 nan 0.000 0.480 335 I N 2.446 123.062 120.570 0.077 0.000 2.371 335 I HA 0.260 4.432 4.170 0.003 0.000 0.290 335 I C 1.364 177.526 176.117 0.075 0.000 1.028 335 I CA -0.178 61.157 61.300 0.058 0.000 1.345 335 I CB 0.751 38.770 38.000 0.031 0.000 1.407 335 I HN 0.340 nan 8.210 nan 0.000 0.501 336 M N 6.464 126.114 119.600 0.082 0.000 2.175 336 M HA -0.003 4.479 4.480 0.003 0.000 0.264 336 M C 0.155 176.446 176.300 -0.014 0.000 1.063 336 M CA 1.818 57.188 55.300 0.117 0.000 1.119 336 M CB 0.287 32.968 32.600 0.135 0.000 1.377 336 M HN 0.442 nan 8.290 nan 0.000 0.415 337 L N 2.100 123.276 121.223 -0.078 0.000 2.445 337 L HA 0.412 4.754 4.340 0.003 0.000 0.252 337 L C -2.063 174.770 176.870 -0.061 0.000 1.105 337 L CA -1.785 52.969 54.840 -0.142 0.000 0.943 337 L CB 0.024 41.919 42.059 -0.273 0.000 1.277 337 L HN 0.137 nan 8.230 nan 0.000 0.465 349 R N 2.922 123.423 120.500 0.003 0.000 2.758 349 R HA 0.802 5.144 4.340 0.003 0.000 0.265 349 R C -0.216 176.099 176.300 0.024 0.000 1.016 349 R CA -0.504 55.605 56.100 0.014 0.000 1.040 349 R CB 2.081 32.391 30.300 0.017 0.000 1.152 349 R HN 0.722 nan 8.270 nan 0.000 0.503 350 T N 1.356 115.928 114.554 0.031 0.000 2.922 350 T HA 0.149 4.501 4.350 0.003 0.000 0.285 350 T C 1.077 175.808 174.700 0.052 0.000 1.005 350 T CA -0.693 61.429 62.100 0.036 0.000 1.061 350 T CB 1.346 70.232 68.868 0.031 0.000 1.007 350 T HN 0.420 nan 8.240 nan 0.000 0.502 351 K N 1.061 121.492 120.400 0.052 0.000 2.074 351 K HA -0.227 4.095 4.320 0.003 0.000 0.209 351 K C 1.867 178.517 176.600 0.083 0.000 1.048 351 K CA 1.921 58.249 56.287 0.068 0.000 0.926 351 K CB -0.173 32.353 32.500 0.044 0.000 0.713 351 K HN 0.685 nan 8.250 nan 0.000 0.444 352 D N 1.335 121.772 120.400 0.061 0.000 2.108 352 D HA -0.227 4.415 4.640 0.003 0.000 0.190 352 D C 2.120 178.468 176.300 0.081 0.000 0.995 352 D CA 2.050 56.087 54.000 0.063 0.000 0.834 352 D CB -0.026 40.798 40.800 0.041 0.000 0.967 352 D HN 0.348 nan 8.370 nan 0.000 0.446 353 Q N -0.514 119.325 119.800 0.066 0.000 2.172 353 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 353 Q C 2.336 178.382 176.000 0.076 0.000 0.964 353 Q CA 0.658 56.498 55.803 0.062 0.000 0.855 353 Q CB -0.395 28.369 28.738 0.044 0.000 0.918 353 Q HN 0.360 nan 8.270 nan 0.000 0.444 354 L N 0.574 121.855 121.223 0.097 0.000 2.027 354 L HA -0.067 4.275 4.340 0.003 0.000 0.206 354 L C 2.223 179.166 176.870 0.122 0.000 1.074 354 L CA 1.582 56.493 54.840 0.118 0.000 0.745 354 L CB -0.790 41.356 42.059 0.145 0.000 0.898 354 L HN 0.193 nan 8.230 nan 0.000 0.433 355 F N 1.287 121.247 119.950 0.016 0.000 2.126 355 F HA -0.106 4.423 4.527 0.004 0.000 0.299 355 F C -0.574 175.224 175.800 -0.003 0.000 1.096 355 F CA 1.433 59.420 58.000 -0.022 0.000 1.255 355 F CB -1.570 37.407 39.000 -0.039 0.000 0.997 355 F HN 0.173 nan 8.300 nan 0.000 0.479 356 P HA -0.196 nan 4.420 nan 0.000 0.215 356 P C 2.163 179.400 177.300 -0.104 0.000 1.153 356 P CA 1.750 64.801 63.100 -0.082 0.000 0.853 356 P CB -0.214 31.501 31.700 0.026 0.000 0.788 357 L N -0.893 120.306 121.223 -0.040 0.000 2.056 357 L HA -0.142 4.200 4.340 0.003 0.000 0.207 357 L C 2.662 179.545 176.870 0.021 0.000 1.078 357 L CA 1.583 56.429 54.840 0.011 0.000 0.749 357 L CB -1.268 40.818 42.059 0.044 0.000 0.901 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.376 123.159 122.820 -0.061 0.000 1.883 358 A HA -0.284 4.038 4.320 0.003 0.000 0.217 358 A C 2.403 179.888 177.584 -0.165 0.000 1.186 358 A CA 2.217 54.193 52.037 -0.102 0.000 0.624 358 A CB -0.514 18.216 19.000 -0.450 0.000 0.822 358 A HN 0.356 nan 8.150 nan 0.000 0.444 359 K N -0.211 119.914 120.400 -0.458 0.000 2.057 359 K HA -0.205 4.117 4.320 0.003 0.000 0.207 359 K C 2.109 178.653 176.600 -0.094 0.000 1.049 359 K CA 1.640 57.686 56.287 -0.401 0.000 0.931 359 K CB -0.211 31.922 32.500 -0.612 0.000 0.714 359 K HN 0.635 nan 8.250 nan 0.000 0.440 360 E N -0.126 120.053 120.200 -0.035 0.000 2.058 360 E HA -0.239 4.113 4.350 0.003 0.000 0.194 360 E C 1.914 178.583 176.600 0.115 0.000 0.997 360 E CA 1.340 57.771 56.400 0.052 0.000 0.801 360 E CB -0.275 29.458 29.700 0.055 0.000 0.746 360 E HN 0.377 nan 8.360 nan 0.000 0.450 361 F N 1.428 121.393 119.950 0.025 0.000 2.069 361 F HA -0.177 4.352 4.527 0.003 0.000 0.298 361 F C 2.019 177.882 175.800 0.105 0.000 1.113 361 F CA 1.556 59.602 58.000 0.078 0.000 1.214 361 F CB -0.339 38.718 39.000 0.095 0.000 0.978 361 F HN 0.010 nan 8.300 nan 0.000 0.474 362 L N -0.134 121.033 121.223 -0.093 0.000 2.093 362 L HA -0.194 4.149 4.340 0.003 0.000 0.208 362 L C 2.153 179.015 176.870 -0.014 0.000 1.085 362 L CA 1.235 56.032 54.840 -0.072 0.000 0.755 362 L CB -0.866 41.271 42.059 0.130 0.000 0.904 362 L HN 0.069 nan 8.230 nan 0.000 0.435 363 D N -0.074 120.360 120.400 0.057 0.000 2.123 363 D HA -0.205 4.437 4.640 0.003 0.000 0.196 363 D C 2.304 178.632 176.300 0.045 0.000 0.992 363 D CA 1.198 55.286 54.000 0.147 0.000 0.833 363 D CB -0.153 40.835 40.800 0.315 0.000 0.954 363 D HN 0.392 nan 8.370 nan 0.000 0.455 364 Q N -0.805 118.960 119.800 -0.058 0.000 2.050 364 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 364 Q C 2.096 177.891 176.000 -0.341 0.000 0.980 364 Q CA 1.146 56.877 55.803 -0.118 0.000 0.840 364 Q CB -0.268 28.450 28.738 -0.032 0.000 0.898 364 Q HN 0.395 nan 8.270 nan 0.000 0.424 365 Y N 0.080 119.919 120.300 -0.769 0.000 2.114 365 Y HA -0.307 4.245 4.550 0.003 0.000 0.284 365 Y C 1.752 177.165 175.900 -0.812 0.000 1.143 365 Y CA 1.645 59.009 58.100 -1.227 0.000 1.135 365 Y CB -0.526 37.151 38.460 -1.305 0.000 0.980 365 Y HN 0.082 nan 8.280 nan 0.000 0.499 366 Y N -0.045 119.837 120.300 -0.697 0.000 2.274 366 Y HA -0.219 4.333 4.550 0.003 0.000 0.290 366 Y C 2.778 178.427 175.900 -0.418 0.000 1.145 366 Y CA 1.674 59.369 58.100 -0.674 0.000 1.203 366 Y CB -0.538 37.390 38.460 -0.886 0.000 0.984 366 Y HN 0.122 nan 8.280 nan 0.000 0.533 367 S N -0.553 115.067 115.700 -0.133 0.000 2.356 367 S HA -0.235 4.237 4.470 0.003 0.000 0.223 367 S C 2.298 176.794 174.600 -0.174 0.000 1.032 367 S CA 1.450 59.604 58.200 -0.076 0.000 1.005 367 S CB -0.703 62.447 63.200 -0.083 0.000 0.867 367 S HN 0.656 nan 8.310 nan 0.000 0.449 368 S N 2.599 118.131 115.700 -0.281 0.000 2.400 368 S HA -0.108 4.364 4.470 0.003 0.000 0.232 368 S C 1.675 176.121 174.600 -0.256 0.000 1.025 368 S CA 1.295 59.368 58.200 -0.212 0.000 0.993 368 S CB -0.898 62.202 63.200 -0.166 0.000 0.808 368 S HN 0.733 nan 8.310 nan 0.000 0.478 369 I N -2.394 117.909 120.570 -0.445 0.000 3.810 369 I HA 0.442 4.614 4.170 0.003 0.000 0.322 369 I C 0.053 176.053 176.117 -0.194 0.000 1.288 369 I CA -0.527 60.558 61.300 -0.358 0.000 1.143 369 I CB -0.595 37.071 38.000 -0.556 0.000 1.012 369 I HN -0.014 nan 8.210 nan 0.000 0.423 370 K N 1.579 121.899 120.400 -0.133 0.000 3.077 370 K HA -0.142 4.180 4.320 0.003 0.000 0.264 370 K C 0.105 176.701 176.600 -0.007 0.000 1.008 370 K CA 0.481 56.739 56.287 -0.049 0.000 0.740 370 K CB -0.999 31.479 32.500 -0.036 0.000 1.273 370 K HN 0.440 nan 8.250 nan 0.000 0.477 371 R N -0.100 120.406 120.500 0.010 0.000 2.659 371 R HA 0.163 4.505 4.340 0.003 0.000 0.418 371 R C -0.357 176.029 176.300 0.143 0.000 1.076 371 R CA -0.417 55.739 56.100 0.094 0.000 1.093 371 R CB 0.014 30.406 30.300 0.153 0.000 1.400 371 R HN 0.223 nan 8.270 nan 0.000 0.583 372 F N 1.267 121.217 119.950 -0.001 0.000 2.543 372 F HA 0.270 4.800 4.527 0.004 0.000 0.375 372 F C 1.398 177.292 175.800 0.157 0.000 1.075 372 F CA 1.668 59.699 58.000 0.052 0.000 1.225 372 F CB 0.684 39.683 39.000 -0.002 0.000 1.099 372 F HN 0.535 nan 8.300 nan 0.000 0.561 373 G N 3.125 111.836 108.800 -0.149 0.000 2.176 373 G HA2 -0.295 3.667 3.960 0.003 0.000 0.253 373 G HA3 -0.295 3.667 3.960 0.003 0.000 0.253 373 G C 0.299 175.124 174.900 -0.123 0.000 0.979 373 G CA 0.246 45.200 45.100 -0.244 0.000 0.641 373 G HN 1.148 nan 8.290 nan 0.000 0.530 374 S N -0.334 115.340 115.700 -0.043 0.000 2.596 374 S HA 0.443 4.915 4.470 0.003 0.000 0.260 374 S C 1.417 175.955 174.600 -0.102 0.000 1.336 374 S CA 0.642 58.819 58.200 -0.039 0.000 0.993 374 S CB 1.657 64.868 63.200 0.019 0.000 0.923 374 S HN 0.480 nan 8.310 nan 0.000 0.567 375 K N 0.715 121.072 120.400 -0.071 0.000 2.063 375 K HA -0.168 4.155 4.320 0.003 0.000 0.208 375 K C 2.263 178.807 176.600 -0.092 0.000 1.048 375 K CA 1.401 57.638 56.287 -0.082 0.000 0.928 375 K CB -0.917 31.555 32.500 -0.046 0.000 0.713 375 K HN 0.773 nan 8.250 nan 0.000 0.442 376 A N 0.628 123.419 122.820 -0.049 0.000 1.908 376 A HA -0.242 4.080 4.320 0.003 0.000 0.218 376 A C 2.053 179.503 177.584 -0.223 0.000 1.181 376 A CA 1.832 53.858 52.037 -0.019 0.000 0.627 376 A CB -0.953 18.128 19.000 0.136 0.000 0.818 376 A HN 0.637 nan 8.150 nan 0.000 0.445 377 H N -1.392 117.299 119.070 -0.632 0.000 2.293 377 H HA -0.129 4.429 4.556 0.003 0.000 0.300 377 H C 2.052 177.007 175.328 -0.621 0.000 1.082 377 H CA 1.563 56.906 56.048 -1.174 0.000 1.308 377 H CB -0.070 29.112 29.762 -0.966 0.000 1.375 377 H HN 0.322 nan 8.280 nan 0.000 0.495 378 M N 0.887 120.216 119.600 -0.453 0.000 2.117 378 M HA -0.149 4.333 4.480 0.003 0.000 0.262 378 M C 1.684 177.851 176.300 -0.222 0.000 1.065 378 M CA 1.170 56.240 55.300 -0.384 0.000 1.114 378 M CB -0.810 31.618 32.600 -0.286 0.000 1.361 378 M HN 0.331 nan 8.290 nan 0.000 0.408 379 D N -0.339 119.965 120.400 -0.161 0.000 2.117 379 D HA -0.141 4.501 4.640 0.003 0.000 0.198 379 D C 2.105 178.375 176.300 -0.051 0.000 0.982 379 D CA 1.042 54.991 54.000 -0.084 0.000 0.828 379 D CB -0.245 40.526 40.800 -0.049 0.000 0.967 379 D HN 0.133 nan 8.370 nan 0.000 0.464 380 R N 0.748 121.216 120.500 -0.055 0.000 2.073 380 R HA -0.036 4.306 4.340 0.003 0.000 0.234 380 R C 2.307 178.619 176.300 0.020 0.000 1.134 380 R CA 0.979 57.092 56.100 0.023 0.000 0.952 380 R CB -0.824 29.540 30.300 0.107 0.000 0.850 380 R HN 0.186 nan 8.270 nan 0.000 0.433 381 L N 0.141 121.346 121.223 -0.030 0.000 2.012 381 L HA -0.198 4.144 4.340 0.003 0.000 0.210 381 L C 2.477 179.407 176.870 0.100 0.000 1.073 381 L CA 1.924 56.790 54.840 0.043 0.000 0.748 381 L CB -0.648 41.391 42.059 -0.034 0.000 0.891 381 L HN 0.271 nan 8.230 nan 0.000 0.431 382 E N 0.575 120.774 120.200 -0.002 0.000 2.058 382 E HA -0.281 4.071 4.350 0.003 0.000 0.194 382 E C 2.008 178.599 176.600 -0.014 0.000 0.997 382 E CA 1.696 58.076 56.400 -0.032 0.000 0.801 382 E CB -0.091 29.573 29.700 -0.059 0.000 0.746 382 E HN 0.395 nan 8.360 nan 0.000 0.450 383 E N -0.586 119.619 120.200 0.007 0.000 2.058 383 E HA -0.177 4.175 4.350 0.003 0.000 0.194 383 E C 2.033 178.657 176.600 0.040 0.000 0.997 383 E CA 1.644 58.059 56.400 0.025 0.000 0.801 383 E CB 0.007 29.732 29.700 0.043 0.000 0.746 383 E HN 0.215 nan 8.360 nan 0.000 0.450 384 V N 1.883 121.827 119.914 0.049 0.000 2.358 384 V HA -0.275 3.847 4.120 0.003 0.000 0.246 384 V C 2.409 178.540 176.094 0.062 0.000 1.047 384 V CA 1.967 64.272 62.300 0.008 0.000 1.035 384 V CB -0.860 30.863 31.823 -0.165 0.000 0.658 384 V HN 0.442 nan 8.190 nan 0.000 0.452 385 N N 0.469 119.238 118.700 0.114 0.000 2.037 385 N HA -0.283 4.459 4.740 0.003 0.000 0.196 385 N C 1.865 177.295 175.510 -0.133 0.000 1.034 385 N CA 1.981 54.917 53.050 -0.190 0.000 0.861 385 N CB -0.046 38.156 38.487 -0.476 0.000 1.039 385 N HN 0.510 nan 8.380 nan 0.000 0.427 386 K N 0.462 120.817 120.400 -0.076 0.000 2.155 386 K HA -0.089 4.233 4.320 0.003 0.000 0.203 386 K C 1.962 178.559 176.600 -0.004 0.000 1.052 386 K CA 0.754 57.012 56.287 -0.049 0.000 0.948 386 K CB -0.038 32.440 32.500 -0.038 0.000 0.728 386 K HN 0.317 nan 8.250 nan 0.000 0.448 387 E N 1.172 121.391 120.200 0.032 0.000 2.047 387 E HA -0.145 4.207 4.350 0.003 0.000 0.191 387 E C 1.902 178.552 176.600 0.084 0.000 0.987 387 E CA 0.878 57.322 56.400 0.072 0.000 0.799 387 E CB 0.061 29.837 29.700 0.127 0.000 0.752 387 E HN 0.203 nan 8.360 nan 0.000 0.449 388 I N 1.573 122.200 120.570 0.094 0.000 2.142 388 I HA -0.302 3.870 4.170 0.003 0.000 0.240 388 I C 2.572 178.717 176.117 0.047 0.000 1.078 388 I CA 1.778 63.141 61.300 0.104 0.000 1.343 388 I CB -0.493 37.587 38.000 0.134 0.000 1.046 388 I HN 0.261 nan 8.210 nan 0.000 0.405 389 E N 0.458 120.659 120.200 0.001 0.000 2.204 389 E HA -0.208 4.144 4.350 0.003 0.000 0.194 389 E C 2.110 178.707 176.600 -0.005 0.000 0.989 389 E CA 1.538 57.927 56.400 -0.018 0.000 0.824 389 E CB -0.241 29.423 29.700 -0.061 0.000 0.756 389 E HN 0.441 nan 8.360 nan 0.000 0.477 390 S N 0.639 116.341 115.700 0.003 0.000 2.421 390 S HA -0.063 4.409 4.470 0.003 0.000 0.224 390 S C 2.115 176.725 174.600 0.016 0.000 1.035 390 S CA 1.187 59.391 58.200 0.007 0.000 0.953 390 S CB -0.086 63.117 63.200 0.005 0.000 0.810 390 S HN 0.460 nan 8.310 nan 0.000 0.497 391 T N -3.344 111.228 114.554 0.030 0.000 3.010 391 T HA 0.364 4.716 4.350 0.003 0.000 0.257 391 T C 0.856 175.576 174.700 0.034 0.000 1.020 391 T CA 0.829 62.948 62.100 0.031 0.000 0.938 391 T CB -0.017 68.874 68.868 0.038 0.000 1.049 391 T HN 0.352 nan 8.240 nan 0.000 0.522 392 S N -0.460 115.267 115.700 0.045 0.000 2.929 392 S HA -0.164 4.308 4.470 0.003 0.000 0.271 392 S C 0.299 174.943 174.600 0.073 0.000 1.295 392 S CA 1.519 59.749 58.200 0.050 0.000 1.277 392 S CB -1.671 61.547 63.200 0.029 0.000 1.557 392 S HN 1.011 nan 8.310 nan 0.000 0.666 393 T N -1.213 113.397 114.554 0.094 0.000 2.618 393 T HA 0.744 5.096 4.350 0.003 0.000 0.286 393 T C -1.825 173.026 174.700 0.252 0.000 1.027 393 T CA 0.083 62.259 62.100 0.127 0.000 1.063 393 T CB 1.481 70.353 68.868 0.007 0.000 1.440 393 T HN 0.723 nan 8.240 nan 0.000 0.505 394 Y N -0.640 119.669 120.300 0.015 0.000 2.638 394 Y HA 0.780 5.332 4.550 0.003 0.000 0.335 394 Y C -1.321 174.594 175.900 0.024 0.000 1.155 394 Y CA -1.290 56.829 58.100 0.032 0.000 1.046 394 Y CB 1.005 39.505 38.460 0.066 0.000 1.303 394 Y HN 0.315 nan 8.280 nan 0.000 0.460 395 Q N 2.500 122.332 119.800 0.054 0.000 2.256 395 Q HA 0.458 4.800 4.340 0.003 0.000 0.257 395 Q C -0.812 175.231 176.000 0.071 0.000 0.936 395 Q CA -0.717 55.072 55.803 -0.023 0.000 0.903 395 Q CB 2.586 31.344 28.738 0.033 0.000 1.263 395 Q HN 0.782 nan 8.270 nan 0.000 0.440 396 L N 2.353 123.578 121.223 0.003 0.000 2.397 396 L HA 0.196 4.538 4.340 0.003 0.000 0.271 396 L C 0.769 177.674 176.870 0.058 0.000 1.148 396 L CA -0.488 54.401 54.840 0.082 0.000 0.825 396 L CB 0.305 42.387 42.059 0.038 0.000 1.117 396 L HN 0.207 nan 8.230 nan 0.000 0.456 397 K N 1.576 122.008 120.400 0.054 0.000 2.219 397 K HA 0.031 4.353 4.320 0.003 0.000 0.258 397 K C 0.524 177.108 176.600 -0.028 0.000 1.008 397 K CA -0.278 56.015 56.287 0.011 0.000 0.928 397 K CB 0.570 33.068 32.500 -0.003 0.000 0.983 397 K HN 0.437 nan 8.250 nan 0.000 0.484 398 D N 0.683 121.070 120.400 -0.023 0.000 2.123 398 D HA -0.154 4.489 4.640 0.003 0.000 0.196 398 D C 1.597 177.873 176.300 -0.040 0.000 0.992 398 D CA 2.030 56.010 54.000 -0.034 0.000 0.833 398 D CB -0.231 40.557 40.800 -0.020 0.000 0.954 398 D HN 0.725 nan 8.370 nan 0.000 0.455 399 T N -1.194 113.334 114.554 -0.044 0.000 2.821 399 T HA -0.102 4.250 4.350 0.003 0.000 0.267 399 T C 1.797 176.438 174.700 -0.098 0.000 1.046 399 T CA 1.011 63.097 62.100 -0.023 0.000 1.139 399 T CB -0.300 68.576 68.868 0.013 0.000 0.871 399 T HN 0.210 nan 8.240 nan 0.000 0.454 400 E N 0.728 120.760 120.200 -0.280 0.000 2.107 400 E HA 0.068 4.421 4.350 0.003 0.000 0.191 400 E C 2.045 178.703 176.600 0.096 0.000 0.982 400 E CA 0.607 56.843 56.400 -0.273 0.000 0.809 400 E CB -0.252 29.330 29.700 -0.196 0.000 0.756 400 E HN 0.291 nan 8.360 nan 0.000 0.459 401 L N 1.111 122.326 121.223 -0.013 0.000 2.017 401 L HA -0.175 4.167 4.340 0.003 0.000 0.208 401 L C 2.043 178.886 176.870 -0.046 0.000 1.073 401 L CA 1.584 56.369 54.840 -0.091 0.000 0.745 401 L CB -0.207 41.758 42.059 -0.157 0.000 0.894 401 L HN 0.108 nan 8.230 nan 0.000 0.432 402 I N -1.741 118.833 120.570 0.006 0.000 2.142 402 I HA -0.354 3.818 4.170 0.003 0.000 0.240 402 I C 2.401 178.615 176.117 0.163 0.000 1.078 402 I CA 1.821 63.146 61.300 0.041 0.000 1.343 402 I CB -0.544 37.480 38.000 0.040 0.000 1.046 402 I HN 0.359 nan 8.210 nan 0.000 0.405 403 Y N 1.729 122.118 120.300 0.148 0.000 2.128 403 Y HA -0.246 4.306 4.550 0.003 0.000 0.284 403 Y C 2.389 178.496 175.900 0.345 0.000 1.154 403 Y CA 1.779 60.059 58.100 0.299 0.000 1.149 403 Y CB -0.843 37.811 38.460 0.322 0.000 0.976 403 Y HN 0.101 nan 8.280 nan 0.000 0.505 404 G N -0.215 108.777 108.800 0.320 0.000 2.421 404 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 404 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 404 G C 1.812 176.677 174.900 -0.059 0.000 1.171 404 G CA 1.118 46.298 45.100 0.134 0.000 0.775 404 G HN 0.634 nan 8.290 nan 0.000 0.543 405 A N 0.758 123.534 122.820 -0.074 0.000 1.902 405 A HA 0.003 4.325 4.320 0.003 0.000 0.217 405 A C 2.299 179.905 177.584 0.036 0.000 1.181 405 A CA 1.981 53.964 52.037 -0.090 0.000 0.623 405 A CB -0.387 18.573 19.000 -0.067 0.000 0.818 405 A HN 0.369 nan 8.150 nan 0.000 0.443 406 K N -1.301 119.170 120.400 0.118 0.000 2.063 406 K HA -0.209 4.113 4.320 0.003 0.000 0.208 406 K C 1.950 178.594 176.600 0.074 0.000 1.048 406 K CA 1.929 58.359 56.287 0.238 0.000 0.928 406 K CB -0.334 32.338 32.500 0.287 0.000 0.713 406 K HN 0.665 nan 8.250 nan 0.000 0.442 407 H N -0.242 118.739 119.070 -0.149 0.000 2.428 407 H HA 0.027 4.585 4.556 0.003 0.000 0.296 407 H C 1.902 177.080 175.328 -0.249 0.000 1.062 407 H CA 1.188 57.043 56.048 -0.323 0.000 1.350 407 H CB -0.096 29.381 29.762 -0.476 0.000 1.403 407 H HN 0.261 nan 8.280 nan 0.000 0.533 408 A N 0.469 123.174 122.820 -0.192 0.000 1.908 408 A HA -0.216 4.106 4.320 0.003 0.000 0.218 408 A C 2.053 179.569 177.584 -0.112 0.000 1.181 408 A CA 1.551 53.344 52.037 -0.406 0.000 0.627 408 A CB -0.976 17.374 19.000 -1.083 0.000 0.818 408 A HN 0.597 nan 8.150 nan 0.000 0.445 409 W N 0.797 122.036 121.300 -0.101 0.000 2.379 409 W HA -0.108 4.554 4.660 0.003 0.000 0.307 409 W C 2.386 178.855 176.519 -0.083 0.000 1.200 409 W CA 1.478 58.844 57.345 0.037 0.000 1.297 409 W CB -0.743 28.757 29.460 0.067 0.000 1.140 409 W HN 0.365 nan 8.180 nan 0.000 0.507 410 R N 0.267 120.650 120.500 -0.195 0.000 2.117 410 R HA -0.199 4.143 4.340 0.003 0.000 0.243 410 R C 1.518 177.622 176.300 -0.327 0.000 1.143 410 R CA 1.865 57.600 56.100 -0.609 0.000 0.968 410 R CB -0.543 28.942 30.300 -1.358 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N 0.111 118.688 118.700 -0.205 0.000 2.398 411 N HA 0.021 4.763 4.740 0.003 0.000 0.188 411 N C -0.455 175.019 175.510 -0.059 0.000 1.122 411 N CA 0.569 53.539 53.050 -0.133 0.000 0.866 411 N CB 0.574 38.994 38.487 -0.111 0.000 0.970 411 N HN 0.154 nan 8.380 nan 0.000 0.462 412 A N 1.047 123.887 122.820 0.034 0.000 2.544 412 A HA 0.189 4.511 4.320 0.003 0.000 0.301 412 A C 1.385 178.981 177.584 0.020 0.000 1.368 412 A CA -0.277 51.806 52.037 0.075 0.000 1.045 412 A CB -0.129 18.998 19.000 0.213 0.000 1.129 412 A HN 0.262 nan 8.150 nan 0.000 0.540 413 S N 2.699 118.365 115.700 -0.056 0.000 2.474 413 S HA -0.129 4.343 4.470 0.003 0.000 0.235 413 S C 1.446 175.999 174.600 -0.078 0.000 0.997 413 S CA 0.901 59.059 58.200 -0.071 0.000 0.949 413 S CB -0.198 62.924 63.200 -0.130 0.000 0.766 413 S HN 0.751 nan 8.310 nan 0.000 0.517 414 R N -0.256 120.165 120.500 -0.131 0.000 2.310 414 R HA 0.251 4.593 4.340 0.003 0.000 0.202 414 R C 0.249 176.560 176.300 0.018 0.000 0.933 414 R CA 0.089 56.115 56.100 -0.123 0.000 1.054 414 R CB -0.200 29.811 30.300 -0.482 0.000 0.985 414 R HN 0.435 nan 8.270 nan 0.000 0.489 415 C N 0.468 119.779 119.300 0.018 0.000 2.265 415 C HA 0.232 4.694 4.460 0.003 0.000 0.332 415 C C 1.843 176.818 174.990 -0.025 0.000 1.248 415 C CA -0.722 58.343 59.018 0.078 0.000 1.727 415 C CB 0.463 28.339 27.740 0.227 0.000 2.348 415 C HN 0.283 nan 8.230 nan 0.000 0.519 416 V N 6.039 125.894 119.914 -0.097 0.000 3.306 416 V HA 0.186 4.308 4.120 0.003 0.000 0.264 416 V C 1.823 177.968 176.094 0.085 0.000 1.149 416 V CA 2.162 64.312 62.300 -0.250 0.000 1.143 416 V CB -0.142 31.548 31.823 -0.221 0.000 0.767 416 V HN 1.072 nan 8.190 nan 0.000 0.476 417 G N -0.657 108.227 108.800 0.138 0.000 3.233 417 G HA2 0.023 3.985 3.960 0.003 0.000 0.227 417 G HA3 0.023 3.985 3.960 0.003 0.000 0.227 417 G C 1.295 176.256 174.900 0.101 0.000 1.175 417 G CA -0.291 44.903 45.100 0.156 0.000 0.781 417 G HN 0.451 nan 8.290 nan 0.000 0.542 418 R N -0.162 120.356 120.500 0.030 0.000 2.285 418 R HA 0.127 4.469 4.340 0.003 0.000 0.213 418 R C 2.064 177.867 176.300 -0.829 0.000 1.068 418 R CA 0.107 55.946 56.100 -0.435 0.000 1.004 418 R CB -0.215 29.951 30.300 -0.224 0.000 0.873 418 R HN 0.423 nan 8.270 nan 0.000 0.467 419 I N 1.126 121.300 120.570 -0.660 0.000 2.399 419 I HA -0.311 3.862 4.170 0.003 0.000 0.254 419 I C 1.348 177.259 176.117 -0.345 0.000 1.146 419 I CA 1.451 62.464 61.300 -0.478 0.000 1.412 419 I CB 0.145 38.090 38.000 -0.093 0.000 1.076 419 I HN 0.233 nan 8.210 nan 0.000 0.432 420 Q N 0.307 119.866 119.800 -0.403 0.000 2.360 420 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 420 Q C 1.595 177.106 176.000 -0.814 0.000 0.915 420 Q CA 0.399 55.976 55.803 -0.376 0.000 0.943 420 Q CB -0.134 28.562 28.738 -0.070 0.000 1.064 420 Q HN 0.792 nan 8.270 nan 0.000 0.511 421 W N 1.040 121.606 121.300 -1.223 0.000 2.342 421 W HA -0.186 4.476 4.660 0.003 0.000 0.297 421 W C 1.357 177.554 176.519 -0.536 0.000 1.213 421 W CA 1.494 57.989 57.345 -1.417 0.000 1.251 421 W CB -1.201 27.605 29.460 -1.089 0.000 1.136 421 W HN 0.159 nan 8.180 nan 0.000 0.526 422 S N 0.591 115.407 115.700 -1.474 0.000 2.515 422 S HA -0.061 4.411 4.470 0.003 0.000 0.231 422 S C 0.995 175.307 174.600 -0.479 0.000 0.987 422 S CA 0.653 58.110 58.200 -1.239 0.000 0.936 422 S CB -0.411 61.907 63.200 -1.470 0.000 0.766 422 S HN 0.327 nan 8.310 nan 0.000 0.528 423 K N 0.875 121.101 120.400 -0.291 0.000 2.432 423 K HA 0.480 4.802 4.320 0.003 0.000 0.226 423 K C -1.540 175.144 176.600 0.139 0.000 1.057 423 K CA -0.703 55.549 56.287 -0.059 0.000 1.034 423 K CB 0.315 32.805 32.500 -0.017 0.000 1.561 423 K HN 0.278 nan 8.250 nan 0.000 0.492 424 L N 2.813 124.105 121.223 0.115 0.000 2.438 424 L HA 0.357 4.699 4.340 0.003 0.000 0.270 424 L C -1.336 175.520 176.870 -0.022 0.000 0.972 424 L CA -0.413 54.524 54.840 0.160 0.000 0.831 424 L CB 1.953 44.174 42.059 0.270 0.000 1.273 424 L HN 0.417 nan 8.230 nan 0.000 0.405 425 Q N 3.098 122.826 119.800 -0.119 0.000 2.294 425 Q HA 0.566 4.909 4.340 0.003 0.000 0.257 425 Q C -1.563 174.074 176.000 -0.605 0.000 0.955 425 Q CA -0.099 55.455 55.803 -0.414 0.000 0.936 425 Q CB 1.297 29.689 28.738 -0.577 0.000 1.188 425 Q HN 0.538 nan 8.270 nan 0.000 0.420 426 V N 6.000 125.570 119.914 -0.574 0.000 2.370 426 V HA 0.434 4.556 4.120 0.003 0.000 0.283 426 V C -0.768 174.979 176.094 -0.579 0.000 1.023 426 V CA -0.570 61.459 62.300 -0.452 0.000 0.857 426 V CB 0.599 32.282 31.823 -0.232 0.000 0.985 426 V HN 0.641 nan 8.190 nan 0.000 0.443 427 F N 2.635 122.453 119.950 -0.220 0.000 2.404 427 F HA 0.396 4.925 4.527 0.003 0.000 0.354 427 F C 0.404 176.042 175.800 -0.270 0.000 1.122 427 F CA -1.065 56.806 58.000 -0.215 0.000 1.080 427 F CB 1.136 40.018 39.000 -0.196 0.000 1.131 427 F HN 0.428 nan 8.300 nan 0.000 0.471 428 D N 3.098 123.472 120.400 -0.043 0.000 2.365 428 D HA 0.397 5.039 4.640 0.003 0.000 0.237 428 D C 0.071 176.195 176.300 -0.292 0.000 1.190 428 D CA 0.009 53.907 54.000 -0.169 0.000 0.867 428 D CB 1.203 41.945 40.800 -0.096 0.000 1.050 428 D HN 0.609 nan 8.370 nan 0.000 0.491 429 A N 4.561 127.027 122.820 -0.591 0.000 2.713 429 A HA 0.173 4.495 4.320 0.003 0.000 0.296 429 A C 1.518 178.806 177.584 -0.494 0.000 1.255 429 A CA -0.406 51.023 52.037 -1.014 0.000 0.955 429 A CB -0.018 17.843 19.000 -1.899 0.000 1.149 429 A HN 0.556 nan 8.150 nan 0.000 0.538 430 R N 0.497 120.838 120.500 -0.265 0.000 2.316 430 R HA -0.067 4.275 4.340 0.003 0.000 0.202 430 R C 0.613 176.863 176.300 -0.083 0.000 1.029 430 R CA 1.148 57.159 56.100 -0.148 0.000 1.018 430 R CB 0.050 30.311 30.300 -0.064 0.000 0.888 430 R HN 0.653 nan 8.270 nan 0.000 0.471 431 D N -0.822 119.563 120.400 -0.025 0.000 2.339 431 D HA -0.056 4.587 4.640 0.003 0.000 0.217 431 D C 0.305 176.687 176.300 0.135 0.000 1.050 431 D CA -0.266 53.773 54.000 0.065 0.000 0.856 431 D CB -0.457 40.406 40.800 0.104 0.000 0.922 431 D HN -0.001 nan 8.370 nan 0.000 0.518 432 C N 1.459 120.836 119.300 0.127 0.000 2.637 432 C HA 0.455 4.917 4.460 0.003 0.000 0.418 432 C C 1.856 177.042 174.990 0.328 0.000 1.319 432 C CA 0.700 59.898 59.018 0.300 0.000 1.949 432 C CB -0.026 27.959 27.740 0.409 0.000 2.639 432 C HN 0.555 nan 8.230 nan 0.000 0.594 433 T N 0.503 115.283 114.554 0.376 0.000 2.958 433 T HA 0.261 4.614 4.350 0.003 0.000 0.256 433 T C 0.370 175.262 174.700 0.321 0.000 0.983 433 T CA 0.618 62.956 62.100 0.396 0.000 0.924 433 T CB -0.117 68.896 68.868 0.242 0.000 1.136 433 T HN 0.888 nan 8.240 nan 0.000 0.506 434 T N -1.750 112.971 114.554 0.278 0.000 2.901 434 T HA 0.804 5.157 4.350 0.003 0.000 0.293 434 T C 1.379 176.169 174.700 0.149 0.000 1.084 434 T CA -0.240 61.962 62.100 0.171 0.000 1.008 434 T CB 1.531 70.513 68.868 0.190 0.000 1.170 434 T HN 0.071 nan 8.240 nan 0.000 0.509 435 A N 0.125 123.008 122.820 0.104 0.000 1.933 435 A HA -0.037 4.285 4.320 0.003 0.000 0.218 435 A C 1.967 179.523 177.584 -0.046 0.000 1.175 435 A CA 1.807 53.889 52.037 0.075 0.000 0.628 435 A CB -1.446 17.664 19.000 0.183 0.000 0.814 435 A HN 1.012 nan 8.150 nan 0.000 0.444 436 H N -0.717 118.405 119.070 0.087 0.000 2.353 436 H HA -0.029 4.529 4.556 0.004 0.000 0.300 436 H C 2.383 177.698 175.328 -0.022 0.000 1.090 436 H CA 1.650 57.667 56.048 -0.052 0.000 1.327 436 H CB -0.281 29.555 29.762 0.123 0.000 1.383 436 H HN 0.487 nan 8.280 nan 0.000 0.508 437 G N 0.064 108.983 108.800 0.199 0.000 2.440 437 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 437 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 437 G C 1.609 176.686 174.900 0.296 0.000 1.154 437 G CA 1.094 46.331 45.100 0.227 0.000 0.767 437 G HN 0.293 nan 8.290 nan 0.000 0.552 438 M N -0.529 119.193 119.600 0.203 0.000 2.117 438 M HA 0.046 4.528 4.480 0.003 0.000 0.262 438 M C 2.324 178.701 176.300 0.128 0.000 1.065 438 M CA 1.275 56.653 55.300 0.129 0.000 1.114 438 M CB -0.467 31.957 32.600 -0.293 0.000 1.361 438 M HN 0.290 nan 8.290 nan 0.000 0.408 439 F N 1.387 121.150 119.950 -0.311 0.000 2.091 439 F HA -0.327 4.202 4.527 0.003 0.000 0.299 439 F C 2.144 177.845 175.800 -0.165 0.000 1.103 439 F CA 2.046 59.792 58.000 -0.423 0.000 1.228 439 F CB -0.238 38.120 39.000 -1.070 0.000 0.984 439 F HN 0.175 nan 8.300 nan 0.000 0.477 440 N N -0.514 118.046 118.700 -0.234 0.000 2.084 440 N HA -0.260 4.482 4.740 0.003 0.000 0.190 440 N C 1.785 177.147 175.510 -0.248 0.000 1.030 440 N CA 2.016 54.877 53.050 -0.315 0.000 0.849 440 N CB -0.701 37.666 38.487 -0.200 0.000 1.012 440 N HN 0.477 nan 8.380 nan 0.000 0.423 441 Y N 0.227 120.494 120.300 -0.054 0.000 2.207 441 Y HA -0.092 4.460 4.550 0.003 0.000 0.287 441 Y C 2.100 177.968 175.900 -0.054 0.000 1.156 441 Y CA 1.058 59.138 58.100 -0.034 0.000 1.182 441 Y CB -0.068 38.469 38.460 0.129 0.000 0.979 441 Y HN 0.139 nan 8.280 nan 0.000 0.521 442 I N -1.700 118.961 120.570 0.151 0.000 2.353 442 I HA -0.318 3.854 4.170 0.003 0.000 0.248 442 I C 2.260 178.323 176.117 -0.089 0.000 1.119 442 I CA 0.665 61.995 61.300 0.050 0.000 1.417 442 I CB -0.416 37.620 38.000 0.060 0.000 1.078 442 I HN 0.301 nan 8.210 nan 0.000 0.421 443 C N 0.846 119.986 119.300 -0.266 0.000 2.432 443 C HA -0.147 4.315 4.460 0.003 0.000 0.277 443 C C 2.623 177.522 174.990 -0.152 0.000 1.249 443 C CA 0.917 59.770 59.018 -0.276 0.000 1.725 443 C CB -1.392 26.067 27.740 -0.468 0.000 2.028 443 C HN 0.550 nan 8.230 nan 0.000 0.477 444 N N -0.127 118.467 118.700 -0.177 0.000 2.166 444 N HA -0.141 4.601 4.740 0.003 0.000 0.186 444 N C 1.439 176.862 175.510 -0.146 0.000 1.019 444 N CA 1.463 54.401 53.050 -0.187 0.000 0.856 444 N CB -0.857 37.450 38.487 -0.300 0.000 0.993 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.322 119.251 119.070 -0.236 0.000 2.293 445 H HA -0.027 4.531 4.556 0.003 0.000 0.300 445 H C 1.825 177.191 175.328 0.064 0.000 1.082 445 H CA 1.577 57.563 56.048 -0.103 0.000 1.308 445 H CB 0.088 29.837 29.762 -0.021 0.000 1.375 445 H HN -0.097 nan 8.280 nan 0.000 0.495 446 V N 0.991 121.050 119.914 0.242 0.000 2.332 446 V HA -0.275 3.847 4.120 0.003 0.000 0.248 446 V C 2.502 178.682 176.094 0.143 0.000 1.055 446 V CA 2.331 64.728 62.300 0.162 0.000 1.038 446 V CB -0.538 31.301 31.823 0.028 0.000 0.651 446 V HN 0.424 nan 8.190 nan 0.000 0.450 447 K N -1.113 119.341 120.400 0.090 0.000 2.062 447 K HA -0.202 4.120 4.320 0.003 0.000 0.205 447 K C 2.251 178.913 176.600 0.102 0.000 1.051 447 K CA 1.591 57.918 56.287 0.065 0.000 0.941 447 K CB -0.302 32.211 32.500 0.022 0.000 0.719 447 K HN 0.534 nan 8.250 nan 0.000 0.440 448 Y N 0.651 120.972 120.300 0.036 0.000 2.145 448 Y HA -0.187 4.365 4.550 0.003 0.000 0.286 448 Y C 1.945 177.920 175.900 0.125 0.000 1.145 448 Y CA 1.782 59.934 58.100 0.087 0.000 1.148 448 Y CB -0.301 38.245 38.460 0.143 0.000 0.981 448 Y HN 0.137 nan 8.280 nan 0.000 0.507 449 A N -0.849 122.159 122.820 0.314 0.000 1.930 449 A HA -0.125 4.198 4.320 0.003 0.000 0.217 449 A C 2.180 179.838 177.584 0.123 0.000 1.175 449 A CA 2.045 54.232 52.037 0.249 0.000 0.627 449 A CB -1.199 18.019 19.000 0.364 0.000 0.815 449 A HN 0.509 nan 8.150 nan 0.000 0.443 450 T N -0.237 114.382 114.554 0.108 0.000 2.737 450 T HA -0.093 4.259 4.350 0.003 0.000 0.265 450 T C 1.080 175.790 174.700 0.016 0.000 1.038 450 T CA 1.285 63.433 62.100 0.081 0.000 1.144 450 T CB -0.376 68.537 68.868 0.076 0.000 0.866 450 T HN 0.640 nan 8.240 nan 0.000 0.434 451 N N 1.229 119.909 118.700 -0.034 0.000 2.727 451 N HA -0.222 4.520 4.740 0.003 0.000 0.249 451 N C -0.452 175.030 175.510 -0.047 0.000 1.048 451 N CA 0.698 53.699 53.050 -0.082 0.000 0.714 451 N CB -1.631 36.763 38.487 -0.155 0.000 0.959 451 N HN 0.593 nan 8.380 nan 0.000 0.544 452 K N -2.229 118.156 120.400 -0.024 0.000 3.012 452 K HA -0.228 4.094 4.320 0.003 0.000 0.259 452 K C 1.085 177.670 176.600 -0.025 0.000 0.989 452 K CA 1.015 57.290 56.287 -0.021 0.000 0.728 452 K CB -1.795 30.690 32.500 -0.026 0.000 1.260 452 K HN 0.951 nan 8.250 nan 0.000 0.480 453 G N 0.440 109.233 108.800 -0.012 0.000 2.238 453 G HA2 -0.332 3.630 3.960 0.003 0.000 0.217 453 G HA3 -0.332 3.630 3.960 0.003 0.000 0.217 453 G C -0.099 174.789 174.900 -0.020 0.000 0.996 453 G CA 0.109 45.202 45.100 -0.012 0.000 0.632 453 G HN 0.505 nan 8.290 nan 0.000 0.503 454 N N 1.200 119.875 118.700 -0.041 0.000 2.968 454 N HA 0.414 5.156 4.740 0.003 0.000 0.271 454 N C 0.119 175.599 175.510 -0.050 0.000 1.174 454 N CA -0.648 52.360 53.050 -0.070 0.000 1.096 454 N CB -0.106 38.334 38.487 -0.077 0.000 1.403 454 N HN 0.147 nan 8.380 nan 0.000 0.522 455 L N 2.519 123.739 121.223 -0.006 0.000 2.490 455 L HA 0.112 4.454 4.340 0.003 0.000 0.274 455 L C 0.618 177.616 176.870 0.214 0.000 1.201 455 L CA 0.889 55.812 54.840 0.139 0.000 0.869 455 L CB 0.400 42.645 42.059 0.309 0.000 1.123 455 L HN 0.376 nan 8.230 nan 0.000 0.484 456 R N 1.599 122.237 120.500 0.231 0.000 2.561 456 R HA 0.461 4.803 4.340 0.003 0.000 0.297 456 R C -0.585 175.907 176.300 0.321 0.000 0.969 456 R CA -0.702 55.562 56.100 0.273 0.000 0.879 456 R CB 1.695 32.028 30.300 0.054 0.000 1.178 456 R HN 0.563 nan 8.270 nan 0.000 0.445 457 S N 1.391 117.277 115.700 0.310 0.000 2.549 457 S HA 0.469 4.941 4.470 0.003 0.000 0.283 457 S C -0.269 174.392 174.600 0.102 0.000 1.320 457 S CA -0.237 58.035 58.200 0.121 0.000 1.058 457 S CB 1.212 64.443 63.200 0.050 0.000 0.882 457 S HN 0.695 nan 8.310 nan 0.000 0.498 458 A N 2.563 125.392 122.820 0.015 0.000 2.594 458 A HA 0.806 5.129 4.320 0.003 0.000 0.295 458 A C -1.236 176.314 177.584 -0.057 0.000 1.071 458 A CA -0.654 51.309 52.037 -0.123 0.000 0.685 458 A CB 1.147 20.003 19.000 -0.240 0.000 1.285 458 A HN 0.801 nan 8.150 nan 0.000 0.405 459 I N 0.514 121.038 120.570 -0.077 0.000 2.686 459 I HA 0.672 4.844 4.170 0.003 0.000 0.295 459 I C -0.954 175.237 176.117 0.124 0.000 1.114 459 I CA -0.112 61.271 61.300 0.138 0.000 1.038 459 I CB 2.412 40.472 38.000 0.100 0.000 1.238 459 I HN 0.593 nan 8.210 nan 0.000 0.420 460 T N 7.817 122.510 114.554 0.231 0.000 2.792 460 T HA 0.578 4.930 4.350 0.003 0.000 0.280 460 T C -0.408 174.121 174.700 -0.286 0.000 0.990 460 T CA -0.234 61.859 62.100 -0.012 0.000 0.960 460 T CB 0.922 69.799 68.868 0.015 0.000 0.939 460 T HN 0.305 nan 8.240 nan 0.000 0.439 461 I N 4.080 124.381 120.570 -0.449 0.000 2.382 461 I HA 0.399 4.571 4.170 0.003 0.000 0.285 461 I C -0.539 175.277 176.117 -0.503 0.000 1.007 461 I CA -0.683 60.383 61.300 -0.389 0.000 1.142 461 I CB 0.721 38.482 38.000 -0.399 0.000 1.289 461 I HN 0.462 nan 8.210 nan 0.000 0.453 462 F N 6.612 126.503 119.950 -0.099 0.000 2.375 462 F HA 0.427 4.956 4.527 0.003 0.000 0.313 462 F C -1.858 173.810 175.800 -0.221 0.000 1.176 462 F CA -2.265 55.594 58.000 -0.234 0.000 1.142 462 F CB -0.132 38.775 39.000 -0.155 0.000 1.275 462 F HN 0.214 nan 8.300 nan 0.000 0.544 463 P HA -0.003 nan 4.420 nan 0.000 0.266 463 P C -0.984 176.225 177.300 -0.152 0.000 1.195 463 P CA -0.198 62.715 63.100 -0.312 0.000 0.768 463 P CB 0.254 31.594 31.700 -0.600 0.000 0.838 464 Q N 2.819 122.470 119.800 -0.248 0.000 2.454 464 Q HA 0.121 4.463 4.340 0.003 0.000 0.247 464 Q C 0.154 176.007 176.000 -0.244 0.000 1.028 464 Q CA -0.570 54.894 55.803 -0.564 0.000 0.910 464 Q CB 0.625 28.717 28.738 -1.075 0.000 1.276 464 Q HN 0.306 nan 8.270 nan 0.000 0.489 465 R N 0.480 120.847 120.500 -0.222 0.000 2.638 465 R HA -0.039 4.303 4.340 0.003 0.000 0.268 465 R C 0.293 176.541 176.300 -0.087 0.000 1.006 465 R CA 1.203 57.253 56.100 -0.084 0.000 1.088 465 R CB 0.476 30.725 30.300 -0.085 0.000 0.950 465 R HN 0.963 nan 8.270 nan 0.000 0.419 466 T N -0.574 113.974 114.554 -0.010 0.000 3.571 466 T HA 0.005 4.357 4.350 0.003 0.000 0.217 466 T C 0.878 175.581 174.700 0.005 0.000 0.925 466 T CA 0.291 62.377 62.100 -0.022 0.000 1.376 466 T CB -0.210 68.639 68.868 -0.032 0.000 1.375 466 T HN 0.724 nan 8.240 nan 0.000 0.404 467 D N 0.799 121.231 120.400 0.054 0.000 2.369 467 D HA 0.303 4.945 4.640 0.003 0.000 0.211 467 D C 1.606 177.944 176.300 0.064 0.000 1.077 467 D CA 0.546 54.584 54.000 0.063 0.000 0.842 467 D CB -0.365 40.490 40.800 0.091 0.000 0.947 467 D HN 0.890 nan 8.370 nan 0.000 0.509 468 G N 0.961 109.799 108.800 0.064 0.000 2.184 468 G HA2 -0.367 3.595 3.960 0.003 0.000 0.264 468 G HA3 -0.367 3.595 3.960 0.003 0.000 0.264 468 G C 0.970 175.886 174.900 0.026 0.000 0.975 468 G CA 0.531 45.652 45.100 0.035 0.000 0.642 468 G HN 0.470 nan 8.290 nan 0.000 0.536 469 K N -0.667 119.772 120.400 0.065 0.000 2.358 469 K HA 0.257 4.579 4.320 0.003 0.000 0.200 469 K C 0.626 177.067 176.600 -0.266 0.000 1.030 469 K CA 0.294 56.535 56.287 -0.077 0.000 1.097 469 K CB 0.408 32.858 32.500 -0.083 0.000 0.862 469 K HN 0.511 nan 8.250 nan 0.000 0.534 470 H N 0.284 119.359 119.070 0.009 0.000 2.549 470 H HA 0.173 4.731 4.556 0.003 0.000 0.253 470 H C -1.022 174.333 175.328 0.044 0.000 1.170 470 H CA -0.740 55.316 56.048 0.014 0.000 0.943 470 H CB 0.275 30.063 29.762 0.043 0.000 1.849 470 H HN -0.009 nan 8.280 nan 0.000 0.603 471 D N 0.470 120.931 120.400 0.103 0.000 2.414 471 D HA 0.002 4.644 4.640 0.003 0.000 0.242 471 D C 0.003 176.364 176.300 0.102 0.000 1.129 471 D CA 0.338 54.423 54.000 0.143 0.000 0.885 471 D CB 0.501 41.347 40.800 0.077 0.000 1.198 471 D HN 0.098 nan 8.370 nan 0.000 0.437 472 F N 2.356 122.336 119.950 0.049 0.000 2.427 472 F HA 0.327 4.856 4.527 0.003 0.000 0.352 472 F C 1.074 176.893 175.800 0.032 0.000 1.100 472 F CA -0.072 57.942 58.000 0.023 0.000 1.191 472 F CB 0.636 39.654 39.000 0.030 0.000 1.128 472 F HN -0.137 nan 8.300 nan 0.000 0.533 473 R N 1.873 122.458 120.500 0.140 0.000 2.651 473 R HA 0.525 4.867 4.340 0.003 0.000 0.278 473 R C -1.639 174.773 176.300 0.186 0.000 1.010 473 R CA -0.985 55.206 56.100 0.150 0.000 0.896 473 R CB 1.980 32.355 30.300 0.126 0.000 1.211 473 R HN 0.344 nan 8.270 nan 0.000 0.456 474 V N 2.909 122.913 119.914 0.149 0.000 2.383 474 V HA 0.149 4.271 4.120 0.003 0.000 0.275 474 V C 0.418 176.661 176.094 0.248 0.000 1.036 474 V CA -0.417 61.983 62.300 0.166 0.000 0.889 474 V CB 1.179 33.043 31.823 0.069 0.000 0.985 474 V HN 0.734 nan 8.190 nan 0.000 0.459 475 W N 2.233 123.558 121.300 0.042 0.000 2.467 475 W HA 0.029 4.691 4.660 0.004 0.000 0.275 475 W C 1.061 177.575 176.519 -0.008 0.000 1.239 475 W CA -0.340 57.108 57.345 0.171 0.000 1.266 475 W CB -0.681 29.021 29.460 0.402 0.000 1.112 475 W HN 0.529 nan 8.180 nan 0.000 0.576 476 N N -0.083 118.579 118.700 -0.064 0.000 2.441 476 N HA -0.020 4.722 4.740 0.003 0.000 0.251 476 N C 1.088 176.392 175.510 -0.343 0.000 1.242 476 N CA 0.661 53.344 53.050 -0.612 0.000 0.898 476 N CB 0.618 38.871 38.487 -0.389 0.000 1.100 476 N HN -0.246 nan 8.380 nan 0.000 0.443 477 S N 0.482 115.963 115.700 -0.365 0.000 2.387 477 S HA -0.039 4.433 4.470 0.003 0.000 0.226 477 S C 0.289 174.775 174.600 -0.190 0.000 1.026 477 S CA 0.990 59.077 58.200 -0.188 0.000 0.972 477 S CB 0.021 63.163 63.200 -0.095 0.000 0.814 477 S HN 0.582 nan 8.310 nan 0.000 0.477 478 Q N -0.790 118.879 119.800 -0.218 0.000 2.423 478 Q HA 0.449 4.791 4.340 0.003 0.000 0.278 478 Q C 0.354 176.205 176.000 -0.248 0.000 1.097 478 Q CA -0.455 55.219 55.803 -0.216 0.000 0.809 478 Q CB 1.757 30.413 28.738 -0.136 0.000 1.391 478 Q HN 0.068 nan 8.270 nan 0.000 0.428 479 L N 0.480 121.556 121.223 -0.246 0.000 2.046 479 L HA -0.030 4.312 4.340 0.003 0.000 0.208 479 L C 0.566 177.279 176.870 -0.261 0.000 1.077 479 L CA 1.377 56.085 54.840 -0.220 0.000 0.747 479 L CB -0.095 41.831 42.059 -0.220 0.000 0.896 479 L HN 0.496 nan 8.230 nan 0.000 0.432 480 I N -0.370 119.964 120.570 -0.393 0.000 2.389 480 I HA 0.383 4.555 4.170 0.003 0.000 0.288 480 I C -0.158 175.378 176.117 -0.968 0.000 0.999 480 I CA -0.301 60.612 61.300 -0.646 0.000 1.129 480 I CB 1.710 39.269 38.000 -0.735 0.000 1.288 480 I HN 0.070 nan 8.210 nan 0.000 0.444 481 R N 4.276 124.321 120.500 -0.758 0.000 2.664 481 R HA 0.450 4.792 4.340 0.003 0.000 0.266 481 R C -1.812 174.263 176.300 -0.374 0.000 1.046 481 R CA -0.895 54.865 56.100 -0.567 0.000 0.885 481 R CB 2.336 32.510 30.300 -0.210 0.000 1.254 481 R HN 0.419 nan 8.270 nan 0.000 0.465 482 Y N 0.618 120.947 120.300 0.049 0.000 2.310 482 Y HA 0.472 5.024 4.550 0.003 0.000 0.326 482 Y C 0.863 176.823 175.900 0.100 0.000 1.151 482 Y CA -0.688 57.488 58.100 0.128 0.000 1.195 482 Y CB 1.578 40.205 38.460 0.278 0.000 1.210 482 Y HN 0.622 nan 8.280 nan 0.000 0.483 483 A N 1.830 124.801 122.820 0.252 0.000 2.466 483 A HA 0.518 4.840 4.320 0.003 0.000 0.238 483 A C 0.489 177.974 177.584 -0.165 0.000 1.074 483 A CA 0.388 52.418 52.037 -0.012 0.000 0.774 483 A CB -0.263 18.737 19.000 0.000 0.000 1.015 483 A HN 0.896 nan 8.150 nan 0.000 0.498 484 G N -0.290 108.292 108.800 -0.363 0.000 2.566 484 G HA2 0.585 4.547 3.960 0.003 0.000 0.311 484 G HA3 0.585 4.547 3.960 0.003 0.000 0.311 484 G C -1.446 173.201 174.900 -0.422 0.000 1.322 484 G CA -0.325 44.606 45.100 -0.281 0.000 0.969 484 G HN 0.555 nan 8.290 nan 0.000 0.490 485 Y N 0.936 121.253 120.300 0.028 0.000 2.329 485 Y HA 0.448 5.000 4.550 0.003 0.000 0.328 485 Y C 0.292 176.191 175.900 -0.001 0.000 0.992 485 Y CA -1.160 56.951 58.100 0.019 0.000 1.151 485 Y CB 2.510 40.977 38.460 0.012 0.000 1.150 485 Y HN 0.460 nan 8.280 nan 0.000 0.450 486 K N 3.438 123.912 120.400 0.124 0.000 2.339 486 K HA 0.216 4.538 4.320 0.003 0.000 0.286 486 K C -0.430 176.210 176.600 0.067 0.000 1.050 486 K CA -0.169 56.160 56.287 0.070 0.000 0.956 486 K CB 0.565 33.090 32.500 0.043 0.000 0.990 486 K HN 0.507 nan 8.250 nan 0.000 0.475 487 Q N 4.630 124.458 119.800 0.046 0.000 2.221 487 Q HA 0.216 4.558 4.340 0.003 0.000 0.242 487 Q C -1.730 174.279 176.000 0.014 0.000 0.940 487 Q CA -2.041 53.776 55.803 0.025 0.000 0.896 487 Q CB 0.620 29.366 28.738 0.013 0.000 1.226 487 Q HN 0.468 nan 8.270 nan 0.000 0.463 488 P HA -0.180 nan 4.420 nan 0.000 0.217 488 P C 0.471 177.772 177.300 0.001 0.000 1.148 488 P CA 1.464 64.564 63.100 0.001 0.000 0.828 488 P CB 0.159 31.855 31.700 -0.006 0.000 0.783 489 D N -1.797 118.603 120.400 0.000 0.000 2.363 489 D HA 0.036 4.678 4.640 0.003 0.000 0.226 489 D C 1.433 177.736 176.300 0.004 0.000 1.020 489 D CA 0.830 54.830 54.000 0.000 0.000 0.892 489 D CB -1.008 39.790 40.800 -0.003 0.000 0.900 489 D HN 0.248 nan 8.370 nan 0.000 0.531 490 G N -0.171 108.634 108.800 0.008 0.000 2.199 490 G HA2 -0.292 3.670 3.960 0.003 0.000 0.254 490 G HA3 -0.292 3.670 3.960 0.003 0.000 0.254 490 G C 0.453 175.360 174.900 0.012 0.000 0.982 490 G CA 0.455 45.562 45.100 0.011 0.000 0.632 490 G HN 0.865 nan 8.290 nan 0.000 0.529 491 S N -0.324 115.382 115.700 0.011 0.000 2.614 491 S HA 0.693 5.165 4.470 0.003 0.000 0.265 491 S C 0.045 174.655 174.600 0.016 0.000 1.303 491 S CA 0.645 58.852 58.200 0.011 0.000 1.000 491 S CB 1.879 65.084 63.200 0.007 0.000 0.935 491 S HN 0.643 nan 8.310 nan 0.000 0.551 492 T N 2.096 116.657 114.554 0.010 0.000 2.807 492 T HA 0.502 4.855 4.350 0.003 0.000 0.279 492 T C -0.843 173.865 174.700 0.014 0.000 0.993 492 T CA -0.544 61.565 62.100 0.015 0.000 0.970 492 T CB 1.131 69.991 68.868 -0.012 0.000 0.950 492 T HN 0.570 nan 8.240 nan 0.000 0.441 493 L N 3.552 124.818 121.223 0.072 0.000 2.307 493 L HA 0.729 5.071 4.340 0.003 0.000 0.282 493 L C 0.825 177.758 176.870 0.106 0.000 1.051 493 L CA 1.178 56.073 54.840 0.091 0.000 0.804 493 L CB -0.035 42.103 42.059 0.132 0.000 1.197 493 L HN 0.992 nan 8.230 nan 0.000 0.431 494 G N 4.158 112.953 108.800 -0.008 0.000 2.525 494 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 494 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 494 G C -0.613 174.047 174.900 -0.399 0.000 1.238 494 G CA 0.096 45.150 45.100 -0.077 0.000 0.926 494 G HN 0.844 nan 8.290 nan 0.000 0.574 495 D N 1.570 121.837 120.400 -0.221 0.000 2.396 495 D HA 0.558 5.201 4.640 0.003 0.000 0.225 495 D C -0.982 175.247 176.300 -0.118 0.000 1.121 495 D CA -2.036 51.797 54.000 -0.279 0.000 0.853 495 D CB 1.343 42.294 40.800 0.253 0.000 1.043 495 D HN -0.002 nan 8.370 nan 0.000 0.500 496 P HA -0.072 nan 4.420 nan 0.000 0.222 496 P C 0.933 178.244 177.300 0.018 0.000 1.147 496 P CA 0.793 63.863 63.100 -0.050 0.000 0.790 496 P CB 0.256 31.926 31.700 -0.050 0.000 0.780 497 A N -0.188 122.667 122.820 0.059 0.000 2.019 497 A HA -0.150 4.172 4.320 0.003 0.000 0.219 497 A C 1.616 179.268 177.584 0.114 0.000 1.164 497 A CA 1.479 53.580 52.037 0.106 0.000 0.644 497 A CB -0.850 18.243 19.000 0.155 0.000 0.805 497 A HN 0.177 nan 8.150 nan 0.000 0.449 498 N N -0.528 118.230 118.700 0.097 0.000 2.275 498 N HA 0.160 4.902 4.740 0.003 0.000 0.236 498 N C 1.023 176.567 175.510 0.056 0.000 1.154 498 N CA 0.185 53.301 53.050 0.111 0.000 0.866 498 N CB 0.746 39.310 38.487 0.129 0.000 1.093 498 N HN 0.195 nan 8.380 nan 0.000 0.515 499 V N 1.067 120.993 119.914 0.021 0.000 2.255 499 V HA -0.275 3.847 4.120 0.003 0.000 0.247 499 V C 2.633 178.709 176.094 -0.031 0.000 1.051 499 V CA 1.855 64.142 62.300 -0.022 0.000 1.018 499 V CB -0.384 31.436 31.823 -0.004 0.000 0.641 499 V HN 0.367 nan 8.190 nan 0.000 0.445 500 Q N -0.928 118.869 119.800 -0.005 0.000 2.050 500 Q HA -0.252 4.090 4.340 0.003 0.000 0.202 500 Q C 2.169 178.027 176.000 -0.238 0.000 0.980 500 Q CA 2.300 58.049 55.803 -0.090 0.000 0.840 500 Q CB -0.228 28.499 28.738 -0.019 0.000 0.898 500 Q HN 0.635 nan 8.270 nan 0.000 0.424 501 F N 0.762 120.520 119.950 -0.321 0.000 2.186 501 F HA -0.158 4.371 4.527 0.004 0.000 0.299 501 F C 2.076 177.738 175.800 -0.229 0.000 1.090 501 F CA 1.837 59.606 58.000 -0.384 0.000 1.307 501 F CB -0.461 38.423 39.000 -0.195 0.000 1.019 501 F HN 0.014 nan 8.300 nan 0.000 0.489 502 T N 0.123 114.564 114.554 -0.189 0.000 2.684 502 T HA -0.229 4.123 4.350 0.003 0.000 0.267 502 T C 1.720 176.323 174.700 -0.162 0.000 1.036 502 T CA 1.897 63.877 62.100 -0.200 0.000 1.148 502 T CB -0.388 68.379 68.868 -0.170 0.000 0.863 502 T HN 0.374 nan 8.240 nan 0.000 0.436 503 E N 0.421 120.532 120.200 -0.149 0.000 2.118 503 E HA -0.096 4.256 4.350 0.003 0.000 0.195 503 E C 2.122 178.618 176.600 -0.172 0.000 0.992 503 E CA 0.978 57.311 56.400 -0.112 0.000 0.804 503 E CB -0.312 29.329 29.700 -0.099 0.000 0.741 503 E HN 0.496 nan 8.360 nan 0.000 0.458 504 I N 0.373 120.762 120.570 -0.303 0.000 2.202 504 I HA -0.323 3.849 4.170 0.003 0.000 0.242 504 I C 2.398 178.336 176.117 -0.298 0.000 1.091 504 I CA 0.673 61.793 61.300 -0.301 0.000 1.368 504 I CB -0.268 37.510 38.000 -0.370 0.000 1.058 504 I HN 0.260 nan 8.210 nan 0.000 0.410 505 C N 0.828 119.856 119.300 -0.454 0.000 2.413 505 C HA -0.174 4.288 4.460 0.003 0.000 0.276 505 C C 2.741 177.718 174.990 -0.022 0.000 1.236 505 C CA 0.726 59.542 59.018 -0.336 0.000 1.735 505 C CB -0.914 26.517 27.740 -0.514 0.000 2.031 505 C HN 0.437 nan 8.230 nan 0.000 0.474 506 I N 0.305 120.915 120.570 0.067 0.000 2.226 506 I HA -0.275 3.897 4.170 0.003 0.000 0.245 506 I C 2.792 178.903 176.117 -0.010 0.000 1.100 506 I CA 1.651 63.008 61.300 0.095 0.000 1.374 506 I CB -0.660 37.395 38.000 0.091 0.000 1.057 506 I HN 0.477 nan 8.210 nan 0.000 0.413 507 Q N 0.450 120.211 119.800 -0.066 0.000 2.167 507 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 507 Q C 1.935 177.869 176.000 -0.110 0.000 0.970 507 Q CA 1.110 56.854 55.803 -0.097 0.000 0.855 507 Q CB 0.168 28.829 28.738 -0.128 0.000 0.911 507 Q HN 0.457 nan 8.270 nan 0.000 0.438 508 Q N -1.202 118.532 119.800 -0.111 0.000 2.472 508 Q HA 0.059 4.401 4.340 0.003 0.000 0.208 508 Q C 0.999 176.949 176.000 -0.083 0.000 0.958 508 Q CA 1.036 56.770 55.803 -0.115 0.000 0.932 508 Q CB 0.929 29.578 28.738 -0.150 0.000 1.007 508 Q HN 0.591 nan 8.270 nan 0.000 0.508 509 G N -0.393 108.384 108.800 -0.038 0.000 2.192 509 G HA2 -0.198 3.764 3.960 0.003 0.000 0.193 509 G HA3 -0.198 3.764 3.960 0.003 0.000 0.193 509 G C -0.523 174.404 174.900 0.044 0.000 0.999 509 G CA -0.293 44.794 45.100 -0.022 0.000 0.659 509 G HN 0.268 nan 8.290 nan 0.000 0.503 510 W N 3.665 124.892 121.300 -0.122 0.000 2.264 510 W HA 0.578 5.240 4.660 0.003 0.000 0.331 510 W C 0.163 176.649 176.519 -0.054 0.000 1.364 510 W CA -0.598 56.691 57.345 -0.093 0.000 1.253 510 W CB 0.705 30.105 29.460 -0.099 0.000 1.215 510 W HN -0.049 nan 8.180 nan 0.000 0.561 511 K N 6.704 126.816 120.400 -0.480 0.000 2.250 511 K HA 0.410 4.732 4.320 0.003 0.000 0.280 511 K C -0.068 175.913 176.600 -1.032 0.000 1.098 511 K CA -0.278 55.683 56.287 -0.544 0.000 0.916 511 K CB 0.232 32.548 32.500 -0.308 0.000 1.209 511 K HN 0.494 nan 8.250 nan 0.000 0.461 512 A N 4.689 126.910 122.820 -0.999 0.000 2.409 512 A HA 0.305 4.627 4.320 0.003 0.000 0.267 512 A C -1.310 175.922 177.584 -0.587 0.000 1.127 512 A CA -0.999 50.350 52.037 -1.146 0.000 0.795 512 A CB 0.183 18.896 19.000 -0.478 0.000 1.061 512 A HN 0.361 nan 8.150 nan 0.000 0.502 513 P HA -0.059 nan 4.420 nan 0.000 0.226 513 P C -0.133 177.019 177.300 -0.246 0.000 1.153 513 P CA 0.290 63.265 63.100 -0.208 0.000 0.777 513 P CB 0.009 31.686 31.700 -0.038 0.000 0.794 514 R N -1.289 118.965 120.500 -0.411 0.000 3.264 514 R HA -0.104 4.238 4.340 0.003 0.000 0.251 514 R C 0.647 176.730 176.300 -0.361 0.000 0.971 514 R CA 0.287 55.882 56.100 -0.841 0.000 0.658 514 R CB -2.590 27.232 30.300 -0.796 0.000 1.095 514 R HN 0.346 nan 8.270 nan 0.000 0.443 515 G N -0.520 108.247 108.800 -0.054 0.000 3.016 515 G HA2 0.439 4.401 3.960 0.003 0.000 0.270 515 G HA3 0.439 4.401 3.960 0.003 0.000 0.270 515 G C 0.179 175.149 174.900 0.116 0.000 1.352 515 G CA -0.655 44.466 45.100 0.035 0.000 1.060 515 G HN 0.198 nan 8.290 nan 0.000 0.538 516 R N -1.626 118.873 120.500 -0.002 0.000 2.161 516 R HA 0.194 4.537 4.340 0.003 0.000 0.213 516 R C -0.065 175.881 176.300 -0.591 0.000 1.055 516 R CA 0.782 56.733 56.100 -0.248 0.000 0.996 516 R CB -0.088 29.987 30.300 -0.374 0.000 0.901 516 R HN 0.339 nan 8.270 nan 0.000 0.456 517 F N 1.006 120.953 119.950 -0.005 0.000 2.593 517 F HA 0.285 4.814 4.527 0.003 0.000 0.336 517 F C -1.096 174.710 175.800 0.009 0.000 1.491 517 F CA -1.154 56.607 58.000 -0.399 0.000 1.114 517 F CB 0.918 39.479 39.000 -0.732 0.000 1.468 517 F HN -0.212 nan 8.300 nan 0.000 0.579 518 D N 1.676 122.320 120.400 0.406 0.000 2.280 518 D HA 0.211 4.853 4.640 0.003 0.000 0.243 518 D C 0.151 176.786 176.300 0.558 0.000 1.129 518 D CA -0.074 54.223 54.000 0.496 0.000 0.848 518 D CB 2.489 43.635 40.800 0.577 0.000 1.107 518 D HN -0.031 nan 8.370 nan 0.000 0.471 519 V N 3.690 123.873 119.914 0.448 0.000 2.485 519 V HA -0.022 4.101 4.120 0.003 0.000 0.287 519 V C 1.042 177.191 176.094 0.092 0.000 1.022 519 V CA -0.260 62.164 62.300 0.206 0.000 1.067 519 V CB 0.078 31.971 31.823 0.116 0.000 0.967 519 V HN 0.358 nan 8.190 nan 0.000 0.479 520 L N 8.641 129.817 121.223 -0.078 0.000 2.483 520 L HA 0.228 4.570 4.340 0.003 0.000 0.276 520 L C -1.590 175.072 176.870 -0.347 0.000 1.213 520 L CA -1.153 53.486 54.840 -0.336 0.000 0.843 520 L CB 0.436 42.417 42.059 -0.130 0.000 1.107 520 L HN 0.488 nan 8.230 nan 0.000 0.487 521 P HA 0.143 nan 4.420 nan 0.000 0.274 521 P C -0.863 176.357 177.300 -0.133 0.000 1.246 521 P CA -0.457 62.415 63.100 -0.381 0.000 0.795 521 P CB 0.787 32.106 31.700 -0.636 0.000 1.006 522 L N 1.285 122.511 121.223 0.005 0.000 2.349 522 L HA 0.257 4.599 4.340 0.003 0.000 0.275 522 L C 0.458 177.391 176.870 0.105 0.000 1.115 522 L CA -0.645 54.264 54.840 0.115 0.000 0.820 522 L CB 0.348 42.533 42.059 0.211 0.000 1.135 522 L HN 0.254 nan 8.230 nan 0.000 0.445 523 L N 5.390 126.716 121.223 0.171 0.000 2.345 523 L HA 0.520 4.862 4.340 0.003 0.000 0.274 523 L C -0.926 175.937 176.870 -0.011 0.000 0.999 523 L CA -0.008 54.847 54.840 0.024 0.000 0.849 523 L CB 1.054 43.155 42.059 0.070 0.000 1.220 523 L HN 0.369 nan 8.230 nan 0.000 0.422 524 L N 4.579 125.764 121.223 -0.064 0.000 2.356 524 L HA 0.573 4.915 4.340 0.003 0.000 0.277 524 L C -0.467 176.306 176.870 -0.161 0.000 0.996 524 L CA -0.549 54.276 54.840 -0.025 0.000 0.822 524 L CB 1.989 44.102 42.059 0.090 0.000 1.256 524 L HN 0.589 nan 8.230 nan 0.000 0.413 525 Q N 2.963 122.673 119.800 -0.149 0.000 2.333 525 Q HA 0.731 5.074 4.340 0.003 0.000 0.265 525 Q C -1.336 174.489 176.000 -0.291 0.000 0.989 525 Q CA -0.584 55.094 55.803 -0.208 0.000 0.842 525 Q CB 2.101 30.817 28.738 -0.036 0.000 1.262 525 Q HN 0.765 nan 8.270 nan 0.000 0.451 526 A N 4.263 126.833 122.820 -0.417 0.000 2.318 526 A HA 0.376 4.698 4.320 0.003 0.000 0.324 526 A C 0.158 177.211 177.584 -0.886 0.000 1.170 526 A CA -0.348 51.138 52.037 -0.918 0.000 0.810 526 A CB 0.664 19.362 19.000 -0.504 0.000 1.198 526 A HN 1.136 nan 8.150 nan 0.000 0.484 527 N N 1.038 118.898 118.700 -1.400 0.000 2.725 527 N HA -0.251 4.491 4.740 0.003 0.000 0.249 527 N C 1.017 176.420 175.510 -0.178 0.000 1.103 527 N CA 1.331 54.110 53.050 -0.451 0.000 0.707 527 N CB -0.709 37.678 38.487 -0.167 0.000 1.043 527 N HN 2.232 nan 8.380 nan 0.000 0.553 528 G N -1.150 107.529 108.800 -0.201 0.000 2.184 528 G HA2 -0.338 3.624 3.960 0.003 0.000 0.264 528 G HA3 -0.338 3.624 3.960 0.003 0.000 0.264 528 G C 0.191 175.058 174.900 -0.056 0.000 0.975 528 G CA 0.545 45.575 45.100 -0.118 0.000 0.642 528 G HN 0.584 nan 8.290 nan 0.000 0.536 529 N N 1.528 120.163 118.700 -0.109 0.000 2.371 529 N HA 0.245 4.987 4.740 0.003 0.000 0.243 529 N C 0.046 175.494 175.510 -0.104 0.000 1.287 529 N CA -0.030 52.975 53.050 -0.073 0.000 0.911 529 N CB 0.279 38.710 38.487 -0.093 0.000 1.142 529 N HN 0.223 nan 8.380 nan 0.000 0.451 530 D N 1.346 121.689 120.400 -0.095 0.000 2.472 530 D HA 0.082 4.724 4.640 0.003 0.000 0.237 530 D C -1.775 174.274 176.300 -0.419 0.000 1.141 530 D CA -0.369 53.448 54.000 -0.306 0.000 0.875 530 D CB 0.110 40.902 40.800 -0.014 0.000 1.192 530 D HN 0.303 nan 8.370 nan 0.000 0.450 531 P HA 0.189 nan 4.420 nan 0.000 0.274 531 P C -0.684 176.350 177.300 -0.445 0.000 1.246 531 P CA -0.309 62.376 63.100 -0.691 0.000 0.795 531 P CB 1.174 32.047 31.700 -1.378 0.000 1.006 532 E N 0.101 120.078 120.200 -0.372 0.000 2.317 532 E HA 0.457 4.809 4.350 0.003 0.000 0.270 532 E C -0.719 175.508 176.600 -0.621 0.000 0.885 532 E CA -0.917 55.213 56.400 -0.450 0.000 0.760 532 E CB 1.839 31.276 29.700 -0.437 0.000 1.227 532 E HN 0.333 nan 8.360 nan 0.000 0.434 533 L N 2.754 123.541 121.223 -0.727 0.000 2.326 533 L HA 0.496 4.838 4.340 0.003 0.000 0.278 533 L C -0.948 175.293 176.870 -1.048 0.000 1.092 533 L CA -0.206 54.255 54.840 -0.631 0.000 0.810 533 L CB 0.316 42.147 42.059 -0.381 0.000 1.153 533 L HN 0.451 nan 8.230 nan 0.000 0.439 534 F N 0.798 120.538 119.950 -0.350 0.000 2.591 534 F HA 0.341 4.870 4.527 0.003 0.000 0.309 534 F C -0.143 175.462 175.800 -0.325 0.000 1.098 534 F CA -0.674 56.991 58.000 -0.558 0.000 0.937 534 F CB 1.843 40.175 39.000 -1.114 0.000 1.250 534 F HN 0.339 nan 8.300 nan 0.000 0.447 535 Q N 3.334 123.101 119.800 -0.055 0.000 2.278 535 Q HA 0.538 4.880 4.340 0.003 0.000 0.257 535 Q C -0.764 175.407 176.000 0.286 0.000 0.928 535 Q CA -0.618 55.248 55.803 0.104 0.000 0.932 535 Q CB 1.162 29.981 28.738 0.135 0.000 1.221 535 Q HN 0.685 nan 8.270 nan 0.000 0.434 536 I N 6.597 127.341 120.570 0.291 0.000 2.618 536 I HA 0.067 4.239 4.170 0.003 0.000 0.284 536 I C -1.931 174.310 176.117 0.207 0.000 1.146 536 I CA -1.747 59.726 61.300 0.288 0.000 1.425 536 I CB 0.449 38.529 38.000 0.132 0.000 1.383 536 I HN 0.495 nan 8.210 nan 0.000 0.562 537 P HA 0.030 nan 4.420 nan 0.000 0.263 537 P C -2.030 175.330 177.300 0.100 0.000 1.195 537 P CA -0.842 62.340 63.100 0.137 0.000 0.762 537 P CB 0.111 31.870 31.700 0.098 0.000 0.799 538 P HA -0.220 nan 4.420 nan 0.000 0.216 538 P C 1.360 178.701 177.300 0.069 0.000 1.150 538 P CA 1.399 64.554 63.100 0.091 0.000 0.843 538 P CB -0.224 31.532 31.700 0.094 0.000 0.787 539 E N -0.503 119.733 120.200 0.059 0.000 2.401 539 E HA -0.139 4.213 4.350 0.003 0.000 0.199 539 E C 1.267 177.889 176.600 0.035 0.000 1.023 539 E CA 1.035 57.461 56.400 0.043 0.000 0.859 539 E CB -0.838 28.884 29.700 0.037 0.000 0.780 539 E HN 0.224 nan 8.360 nan 0.000 0.523 540 L N 0.900 122.145 121.223 0.037 0.000 2.529 540 L HA 0.102 4.444 4.340 0.003 0.000 0.223 540 L C 0.511 177.401 176.870 0.033 0.000 1.113 540 L CA 0.297 55.153 54.840 0.027 0.000 0.861 540 L CB 0.600 42.667 42.059 0.013 0.000 1.012 540 L HN -0.111 nan 8.230 nan 0.000 0.461 541 V N 1.649 121.587 119.914 0.041 0.000 2.320 541 V HA 0.195 4.317 4.120 0.003 0.000 0.265 541 V C -0.003 176.127 176.094 0.060 0.000 1.048 541 V CA -0.719 61.608 62.300 0.044 0.000 0.865 541 V CB 1.025 32.873 31.823 0.042 0.000 1.043 541 V HN -0.007 nan 8.190 nan 0.000 0.474 542 L N 5.769 127.031 121.223 0.065 0.000 2.331 542 L HA 0.496 4.838 4.340 0.003 0.000 0.278 542 L C 0.100 177.009 176.870 0.066 0.000 1.106 542 L CA 0.692 55.560 54.840 0.048 0.000 0.824 542 L CB 0.585 42.664 42.059 0.034 0.000 1.142 542 L HN 0.668 nan 8.230 nan 0.000 0.443 543 E N 3.264 123.480 120.200 0.027 0.000 2.312 543 E HA 0.608 4.960 4.350 0.003 0.000 0.267 543 E C -1.515 175.033 176.600 -0.087 0.000 0.894 543 E CA -0.988 55.427 56.400 0.026 0.000 0.773 543 E CB 2.550 32.300 29.700 0.083 0.000 1.241 543 E HN 0.371 nan 8.360 nan 0.000 0.432 544 V N 3.009 122.841 119.914 -0.136 0.000 2.407 544 V HA 0.309 4.431 4.120 0.003 0.000 0.291 544 V C -2.424 173.638 176.094 -0.054 0.000 1.018 544 V CA -2.104 60.066 62.300 -0.216 0.000 0.842 544 V CB 1.322 32.768 31.823 -0.628 0.000 0.996 544 V HN 0.537 nan 8.190 nan 0.000 0.426 545 P HA 0.244 nan 4.420 nan 0.000 0.271 545 P C -0.709 176.638 177.300 0.078 0.000 1.216 545 P CA -0.136 62.971 63.100 0.010 0.000 0.771 545 P CB 0.515 32.219 31.700 0.007 0.000 0.864 546 I N 4.465 125.128 120.570 0.155 0.000 2.315 546 I HA 0.331 4.503 4.170 0.003 0.000 0.291 546 I C 1.048 177.351 176.117 0.310 0.000 1.006 546 I CA -0.389 61.067 61.300 0.260 0.000 1.265 546 I CB 0.307 38.551 38.000 0.406 0.000 1.387 546 I HN 0.447 nan 8.210 nan 0.000 0.475 547 R N 5.460 126.100 120.500 0.232 0.000 2.912 547 R HA 0.536 4.878 4.340 0.003 0.000 0.262 547 R C -1.150 175.213 176.300 0.106 0.000 1.057 547 R CA -0.676 55.571 56.100 0.244 0.000 0.981 547 R CB 2.071 32.497 30.300 0.211 0.000 1.201 547 R HN 0.591 nan 8.270 nan 0.000 0.484 548 H N 1.222 120.211 119.070 -0.134 0.000 2.524 548 H HA 0.318 4.876 4.556 0.003 0.000 0.353 548 H C -1.800 173.241 175.328 -0.478 0.000 1.136 548 H CA -2.070 53.729 56.048 -0.415 0.000 1.193 548 H CB 2.587 32.002 29.762 -0.578 0.000 1.558 548 H HN 0.303 nan 8.280 nan 0.000 0.515 549 P HA -0.047 nan 4.420 nan 0.000 0.221 549 P C 0.451 177.427 177.300 -0.540 0.000 1.150 549 P CA 1.196 63.601 63.100 -1.159 0.000 0.800 549 P CB 0.702 31.554 31.700 -1.413 0.000 0.787 550 K N -2.138 118.023 120.400 -0.399 0.000 2.436 550 K HA 0.160 4.482 4.320 0.003 0.000 0.198 550 K C 0.096 176.629 176.600 -0.111 0.000 1.174 550 K CA 0.074 56.203 56.287 -0.262 0.000 0.951 550 K CB 0.337 32.611 32.500 -0.378 0.000 1.040 550 K HN 0.022 nan 8.250 nan 0.000 0.536 551 F N 2.424 122.352 119.950 -0.037 0.000 2.368 551 F HA 0.132 4.661 4.527 0.003 0.000 0.362 551 F C 1.103 176.612 175.800 -0.485 0.000 1.137 551 F CA -1.614 56.068 58.000 -0.529 0.000 1.161 551 F CB 0.740 38.998 39.000 -1.236 0.000 1.265 551 F HN -0.023 nan 8.300 nan 0.000 0.530 552 D N 3.415 123.764 120.400 -0.085 0.000 2.312 552 D HA -0.143 4.499 4.640 0.003 0.000 0.211 552 D C 1.883 178.224 176.300 0.069 0.000 0.964 552 D CA 0.842 54.850 54.000 0.014 0.000 0.877 552 D CB 0.033 40.882 40.800 0.081 0.000 0.924 552 D HN 0.631 nan 8.370 nan 0.000 0.515 553 W N -0.826 120.583 121.300 0.182 0.000 2.937 553 W HA 0.031 4.693 4.660 0.003 0.000 0.245 553 W C 1.043 177.644 176.519 0.136 0.000 1.306 553 W CA -0.521 56.892 57.345 0.113 0.000 1.470 553 W CB -1.148 28.334 29.460 0.036 0.000 1.132 553 W HN -0.087 nan 8.180 nan 0.000 0.675 554 F N 3.897 123.721 119.950 -0.210 0.000 2.171 554 F HA -0.186 4.343 4.527 0.003 0.000 0.300 554 F C 2.673 178.534 175.800 0.102 0.000 1.090 554 F CA 2.748 60.698 58.000 -0.083 0.000 1.293 554 F CB -0.186 38.659 39.000 -0.260 0.000 1.013 554 F HN -0.137 nan 8.300 nan 0.000 0.486 555 K N -0.621 119.953 120.400 0.291 0.000 2.209 555 K HA -0.173 4.149 4.320 0.003 0.000 0.204 555 K C 1.120 177.803 176.600 0.139 0.000 1.048 555 K CA 1.897 58.313 56.287 0.216 0.000 0.940 555 K CB -0.563 32.038 32.500 0.169 0.000 0.729 555 K HN 0.208 nan 8.250 nan 0.000 0.451 556 D N 1.212 121.699 120.400 0.146 0.000 2.355 556 D HA 0.008 4.650 4.640 0.003 0.000 0.218 556 D C 1.751 178.089 176.300 0.064 0.000 1.004 556 D CA 0.426 54.491 54.000 0.108 0.000 0.880 556 D CB 0.096 40.973 40.800 0.129 0.000 0.911 556 D HN 0.257 nan 8.370 nan 0.000 0.528 557 L N 0.212 121.446 121.223 0.018 0.000 2.353 557 L HA -0.051 4.291 4.340 0.003 0.000 0.220 557 L C 1.648 178.516 176.870 -0.004 0.000 1.133 557 L CA 0.834 55.637 54.840 -0.062 0.000 0.798 557 L CB -0.513 41.384 42.059 -0.270 0.000 0.922 557 L HN 0.111 nan 8.230 nan 0.000 0.445 558 G N 0.322 109.144 108.800 0.037 0.000 2.160 558 G HA2 -0.279 3.683 3.960 0.003 0.000 0.251 558 G HA3 -0.279 3.683 3.960 0.003 0.000 0.251 558 G C 0.117 175.061 174.900 0.074 0.000 1.008 558 G CA -0.090 45.058 45.100 0.079 0.000 0.724 558 G HN 0.251 nan 8.290 nan 0.000 0.514 559 L N -0.243 120.977 121.223 -0.004 0.000 2.350 559 L HA 0.699 5.041 4.340 0.003 0.000 0.275 559 L C 0.702 177.465 176.870 -0.177 0.000 1.099 559 L CA -0.386 54.383 54.840 -0.119 0.000 0.808 559 L CB 1.317 43.277 42.059 -0.165 0.000 1.149 559 L HN 0.476 nan 8.230 nan 0.000 0.442 560 K N 1.298 121.414 120.400 -0.474 0.000 2.522 560 K HA 0.556 4.878 4.320 0.003 0.000 0.275 560 K C -1.817 174.822 176.600 0.065 0.000 1.006 560 K CA -1.049 55.112 56.287 -0.209 0.000 0.890 560 K CB 2.446 34.754 32.500 -0.320 0.000 1.475 560 K HN 0.547 nan 8.250 nan 0.000 0.441 561 W N 1.863 123.180 121.300 0.028 0.000 3.062 561 W HA 0.365 5.028 4.660 0.004 0.000 0.336 561 W C -1.210 175.417 176.519 0.180 0.000 1.224 561 W CA -0.895 56.533 57.345 0.138 0.000 1.159 561 W CB 1.792 31.220 29.460 -0.054 0.000 1.454 561 W HN 0.720 nan 8.180 nan 0.000 0.569 562 Y N 0.170 120.400 120.300 -0.117 0.000 2.316 562 Y HA 0.570 5.123 4.550 0.004 0.000 0.324 562 Y C 0.984 177.120 175.900 0.392 0.000 1.267 562 Y CA -0.016 58.100 58.100 0.027 0.000 1.311 562 Y CB 0.283 38.625 38.460 -0.196 0.000 1.267 562 Y HN 0.434 nan 8.280 nan 0.000 0.516 563 G N 1.046 110.105 108.800 0.432 0.000 2.551 563 G HA2 0.010 3.972 3.960 0.003 0.000 0.216 563 G HA3 0.010 3.972 3.960 0.003 0.000 0.216 563 G C -0.320 174.942 174.900 0.603 0.000 1.137 563 G CA 0.045 45.460 45.100 0.525 0.000 0.798 563 G HN 0.531 nan 8.290 nan 0.000 0.536 564 L N 2.635 124.170 121.223 0.519 0.000 2.277 564 L HA 0.484 4.826 4.340 0.003 0.000 0.284 564 L C -2.353 174.672 176.870 0.259 0.000 1.028 564 L CA -2.676 52.355 54.840 0.318 0.000 0.835 564 L CB 1.652 43.837 42.059 0.209 0.000 1.215 564 L HN -0.180 nan 8.230 nan 0.000 0.425 565 P HA 0.342 nan 4.420 nan 0.000 0.287 565 P C -1.373 175.831 177.300 -0.159 0.000 1.294 565 P CA -0.324 62.644 63.100 -0.220 0.000 0.776 565 P CB 1.452 32.644 31.700 -0.846 0.000 0.889 566 A N 4.356 127.088 122.820 -0.148 0.000 2.522 566 A HA 0.393 4.715 4.320 0.003 0.000 0.285 566 A C -0.403 176.947 177.584 -0.391 0.000 1.198 566 A CA -0.650 51.231 52.037 -0.261 0.000 0.742 566 A CB 0.759 19.624 19.000 -0.226 0.000 1.176 566 A HN 0.300 nan 8.150 nan 0.000 0.444 567 V N 2.957 122.470 119.914 -0.668 0.000 2.479 567 V HA 0.244 4.366 4.120 0.003 0.000 0.281 567 V C 1.230 176.871 176.094 -0.755 0.000 1.031 567 V CA 1.199 63.035 62.300 -0.773 0.000 1.038 567 V CB 1.058 32.202 31.823 -1.133 0.000 0.981 567 V HN 1.085 nan 8.190 nan 0.000 0.478 568 S N 1.932 117.385 115.700 -0.411 0.000 2.666 568 S HA 0.062 4.534 4.470 0.003 0.000 0.239 568 S C 0.822 175.331 174.600 -0.151 0.000 1.031 568 S CA -0.051 57.996 58.200 -0.255 0.000 1.015 568 S CB -0.088 63.002 63.200 -0.183 0.000 0.981 568 S HN 0.808 nan 8.310 nan 0.000 0.547 569 N N 1.047 119.644 118.700 -0.171 0.000 2.187 569 N HA 0.303 5.045 4.740 0.003 0.000 0.212 569 N C -0.006 175.443 175.510 -0.101 0.000 1.152 569 N CA -0.294 52.676 53.050 -0.134 0.000 0.872 569 N CB -0.206 38.188 38.487 -0.155 0.000 1.025 569 N HN 0.374 nan 8.380 nan 0.000 0.514 570 M N 0.382 119.971 119.600 -0.019 0.000 2.494 570 M HA 0.391 4.873 4.480 0.003 0.000 0.300 570 M C -0.627 175.776 176.300 0.171 0.000 1.189 570 M CA -0.975 54.382 55.300 0.095 0.000 0.982 570 M CB 2.180 34.918 32.600 0.230 0.000 1.534 570 M HN 0.018 nan 8.290 nan 0.000 0.488 571 L N 2.210 123.548 121.223 0.190 0.000 2.322 571 L HA 0.558 4.900 4.340 0.003 0.000 0.281 571 L C -1.479 175.549 176.870 0.262 0.000 1.014 571 L CA -0.954 53.998 54.840 0.187 0.000 0.815 571 L CB 1.375 43.481 42.059 0.078 0.000 1.247 571 L HN 0.583 nan 8.230 nan 0.000 0.421 572 L N 4.916 126.299 121.223 0.267 0.000 2.265 572 L HA 0.444 4.786 4.340 0.003 0.000 0.289 572 L C -0.418 176.510 176.870 0.097 0.000 1.033 572 L CA 0.164 55.069 54.840 0.107 0.000 0.814 572 L CB 1.314 43.439 42.059 0.111 0.000 1.203 572 L HN 0.726 nan 8.230 nan 0.000 0.423 573 E N 5.951 126.130 120.200 -0.036 0.000 2.134 573 E HA 0.509 4.861 4.350 0.003 0.000 0.278 573 E C -1.433 175.107 176.600 -0.101 0.000 0.959 573 E CA -0.489 55.895 56.400 -0.026 0.000 0.783 573 E CB 0.908 30.586 29.700 -0.036 0.000 1.095 573 E HN 0.743 nan 8.360 nan 0.000 0.399 574 I N 3.969 124.483 120.570 -0.092 0.000 2.468 574 I HA 0.327 4.499 4.170 0.003 0.000 0.285 574 I C 0.670 176.554 176.117 -0.389 0.000 1.039 574 I CA -0.653 60.447 61.300 -0.333 0.000 1.074 574 I CB 1.995 39.762 38.000 -0.387 0.000 1.228 574 I HN 0.899 nan 8.210 nan 0.000 0.436 575 G N 4.193 112.738 108.800 -0.424 0.000 2.283 575 G HA2 -0.132 3.830 3.960 0.003 0.000 0.280 575 G HA3 -0.132 3.830 3.960 0.003 0.000 0.280 575 G C 1.028 175.968 174.900 0.066 0.000 1.029 575 G CA 0.686 45.725 45.100 -0.101 0.000 0.840 575 G HN 1.558 nan 8.290 nan 0.000 0.505 576 G N -2.004 106.796 108.800 -0.000 0.000 2.205 576 G HA2 -0.254 3.708 3.960 0.003 0.000 0.261 576 G HA3 -0.254 3.708 3.960 0.003 0.000 0.261 576 G C 0.543 175.420 174.900 -0.039 0.000 0.980 576 G CA 0.624 45.735 45.100 0.018 0.000 0.632 576 G HN 1.342 nan 8.290 nan 0.000 0.533 577 L N 0.648 121.801 121.223 -0.118 0.000 2.395 577 L HA 0.547 4.889 4.340 0.003 0.000 0.269 577 L C 0.349 177.052 176.870 -0.279 0.000 1.133 577 L CA -0.378 54.293 54.840 -0.282 0.000 0.812 577 L CB 0.919 42.707 42.059 -0.453 0.000 1.125 577 L HN 0.181 nan 8.230 nan 0.000 0.452 578 E N 2.641 122.603 120.200 -0.397 0.000 2.145 578 E HA 0.329 4.681 4.350 0.003 0.000 0.262 578 E C -1.475 174.896 176.600 -0.381 0.000 0.883 578 E CA -0.356 55.896 56.400 -0.246 0.000 0.748 578 E CB 1.377 30.997 29.700 -0.133 0.000 1.140 578 E HN 0.274 nan 8.360 nan 0.000 0.417 579 F N 2.003 121.934 119.950 -0.032 0.000 2.303 579 F HA 0.087 4.616 4.527 0.003 0.000 0.368 579 F C 1.537 177.375 175.800 0.063 0.000 1.105 579 F CA -0.484 57.520 58.000 0.007 0.000 1.153 579 F CB 1.025 40.017 39.000 -0.013 0.000 1.362 579 F HN 0.404 nan 8.300 nan 0.000 0.511 580 S N 1.174 116.974 115.700 0.167 0.000 2.522 580 S HA 0.295 4.767 4.470 0.003 0.000 0.227 580 S C 0.757 175.465 174.600 0.181 0.000 0.986 580 S CA 0.204 58.485 58.200 0.135 0.000 0.929 580 S CB 0.061 63.309 63.200 0.079 0.000 0.769 580 S HN 0.483 nan 8.310 nan 0.000 0.529 581 A N 0.976 123.964 122.820 0.280 0.000 2.410 581 A HA 0.593 4.915 4.320 0.003 0.000 0.289 581 A C -0.108 177.724 177.584 0.414 0.000 1.200 581 A CA -0.656 51.582 52.037 0.336 0.000 0.751 581 A CB 0.294 19.517 19.000 0.372 0.000 1.161 581 A HN 0.994 nan 8.150 nan 0.000 0.459 582 C N 0.636 120.128 119.300 0.319 0.000 3.181 582 C HA 0.453 4.915 4.460 0.003 0.000 0.216 582 C C -2.775 172.368 174.990 0.255 0.000 1.834 582 C CA -1.820 57.363 59.018 0.275 0.000 1.208 582 C CB -0.366 27.570 27.740 0.326 0.000 2.103 582 C HN 0.556 nan 8.230 nan 0.000 0.579 583 P HA 0.231 nan 4.420 nan 0.000 0.262 583 P C -0.560 176.789 177.300 0.081 0.000 1.182 583 P CA 1.139 64.220 63.100 -0.032 0.000 0.761 583 P CB 0.236 31.890 31.700 -0.077 0.000 0.795 584 F N 0.026 119.915 119.950 -0.101 0.000 2.588 584 F HA 0.781 5.310 4.527 0.003 0.000 0.314 584 F C -0.512 175.202 175.800 -0.142 0.000 1.069 584 F CA -1.185 56.760 58.000 -0.091 0.000 0.931 584 F CB 1.673 40.481 39.000 -0.320 0.000 1.260 584 F HN 0.378 nan 8.300 nan 0.000 0.465 585 S N 0.313 116.087 115.700 0.123 0.000 2.588 585 S HA 0.954 5.427 4.470 0.003 0.000 0.275 585 S C -0.714 173.832 174.600 -0.089 0.000 1.130 585 S CA -0.189 58.013 58.200 0.003 0.000 0.855 585 S CB 1.525 64.814 63.200 0.147 0.000 1.116 585 S HN 1.426 nan 8.310 nan 0.000 0.472 586 G N -0.063 108.636 108.800 -0.167 0.000 3.366 586 G HA2 0.748 4.710 3.960 0.003 0.000 0.179 586 G HA3 0.748 4.710 3.960 0.003 0.000 0.179 586 G C -1.499 173.379 174.900 -0.036 0.000 1.143 586 G CA -0.353 44.574 45.100 -0.288 0.000 0.810 586 G HN 1.111 nan 8.290 nan 0.000 0.697 587 W N -1.680 119.618 121.300 -0.003 0.000 3.062 587 W HA 0.798 5.460 4.660 0.003 0.000 0.336 587 W C -1.591 174.914 176.519 -0.024 0.000 1.224 587 W CA -2.113 55.242 57.345 0.018 0.000 1.159 587 W CB 0.487 30.011 29.460 0.106 0.000 1.454 587 W HN 0.437 nan 8.180 nan 0.000 0.569 588 Y N 2.385 122.878 120.300 0.321 0.000 2.336 588 Y HA 0.293 4.845 4.550 0.003 0.000 0.331 588 Y C 0.973 176.939 175.900 0.109 0.000 1.211 588 Y CA -0.709 57.450 58.100 0.097 0.000 1.346 588 Y CB 1.325 39.729 38.460 -0.092 0.000 1.271 588 Y HN 0.390 nan 8.280 nan 0.000 0.538 589 M N 2.364 122.106 119.600 0.238 0.000 2.180 589 M HA 0.276 4.758 4.480 0.003 0.000 0.358 589 M C 1.170 177.467 176.300 -0.005 0.000 1.233 589 M CA 0.159 55.533 55.300 0.124 0.000 1.114 589 M CB 1.065 33.717 32.600 0.087 0.000 1.594 589 M HN 0.914 nan 8.290 nan 0.000 0.467 590 G N 1.415 110.175 108.800 -0.066 0.000 2.469 590 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 590 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 590 G C 1.180 175.931 174.900 -0.248 0.000 1.136 590 G CA 1.555 46.530 45.100 -0.208 0.000 0.759 590 G HN 0.883 nan 8.290 nan 0.000 0.562 591 T N -0.902 113.546 114.554 -0.176 0.000 2.929 591 T HA -0.027 4.325 4.350 0.003 0.000 0.271 591 T C 1.905 176.446 174.700 -0.264 0.000 1.085 591 T CA 1.570 63.524 62.100 -0.243 0.000 1.125 591 T CB -0.244 68.445 68.868 -0.298 0.000 0.874 591 T HN 0.516 nan 8.240 nan 0.000 0.494 592 E N 0.921 120.982 120.200 -0.232 0.000 2.085 592 E HA -0.053 4.299 4.350 0.003 0.000 0.194 592 E C 2.059 178.362 176.600 -0.496 0.000 0.994 592 E CA 1.436 57.697 56.400 -0.232 0.000 0.801 592 E CB -0.313 29.390 29.700 0.004 0.000 0.743 592 E HN 0.614 nan 8.360 nan 0.000 0.453 593 I N 0.157 120.262 120.570 -0.776 0.000 2.296 593 I HA -0.064 4.108 4.170 0.003 0.000 0.242 593 I C 2.570 178.121 176.117 -0.944 0.000 1.087 593 I CA 1.008 61.574 61.300 -1.223 0.000 1.393 593 I CB -0.423 36.706 38.000 -1.451 0.000 1.093 593 I HN 0.096 nan 8.210 nan 0.000 0.421 594 G N 0.423 108.897 108.800 -0.543 0.000 2.421 594 G HA2 -0.078 3.884 3.960 0.003 0.000 0.217 594 G HA3 -0.078 3.884 3.960 0.003 0.000 0.217 594 G C 1.587 176.421 174.900 -0.111 0.000 1.143 594 G CA 0.786 45.757 45.100 -0.216 0.000 0.784 594 G HN 0.211 nan 8.290 nan 0.000 0.541 595 V N 0.136 119.938 119.914 -0.187 0.000 2.484 595 V HA 0.105 4.227 4.120 0.003 0.000 0.236 595 V C 2.552 178.576 176.094 -0.118 0.000 1.062 595 V CA 1.446 63.668 62.300 -0.130 0.000 1.081 595 V CB -0.302 31.418 31.823 -0.171 0.000 0.751 595 V HN 0.340 nan 8.190 nan 0.000 0.484 596 R N 0.667 121.062 120.500 -0.175 0.000 2.056 596 R HA -0.112 4.230 4.340 0.003 0.000 0.227 596 R C 2.144 178.382 176.300 -0.103 0.000 1.149 596 R CA 1.991 58.010 56.100 -0.134 0.000 0.937 596 R CB -0.384 29.826 30.300 -0.150 0.000 0.835 596 R HN 0.464 nan 8.270 nan 0.000 0.430 597 N N -0.113 118.438 118.700 -0.248 0.000 2.188 597 N HA -0.163 4.579 4.740 0.003 0.000 0.184 597 N C 1.625 177.182 175.510 0.078 0.000 1.018 597 N CA 1.464 54.383 53.050 -0.217 0.000 0.858 597 N CB -0.333 37.636 38.487 -0.863 0.000 0.989 597 N HN 0.451 nan 8.380 nan 0.000 0.426 598 Y N -0.836 119.402 120.300 -0.103 0.000 2.397 598 Y HA 0.045 4.597 4.550 0.003 0.000 0.292 598 Y C 1.849 177.806 175.900 0.096 0.000 1.115 598 Y CA 0.184 58.307 58.100 0.039 0.000 1.208 598 Y CB 0.350 38.806 38.460 -0.006 0.000 1.046 598 Y HN 0.065 nan 8.280 nan 0.000 0.552 599 C N -0.955 118.459 119.300 0.190 0.000 3.230 599 C HA 0.159 4.621 4.460 0.003 0.000 0.300 599 C C 0.230 175.265 174.990 0.076 0.000 1.292 599 C CA -0.697 58.397 59.018 0.126 0.000 1.707 599 C CB -0.605 27.186 27.740 0.084 0.000 2.181 599 C HN 0.236 nan 8.230 nan 0.000 0.655 600 D N 1.592 122.028 120.400 0.059 0.000 2.472 600 D HA -0.032 4.610 4.640 0.003 0.000 0.237 600 D C 0.905 177.242 176.300 0.062 0.000 1.141 600 D CA 0.577 54.600 54.000 0.038 0.000 0.875 600 D CB 0.340 41.157 40.800 0.028 0.000 1.192 600 D HN 0.281 nan 8.370 nan 0.000 0.450 601 N N 0.451 119.176 118.700 0.042 0.000 2.166 601 N HA -0.176 4.566 4.740 0.003 0.000 0.186 601 N C 1.048 176.585 175.510 0.044 0.000 1.019 601 N CA 1.323 54.400 53.050 0.046 0.000 0.856 601 N CB 0.184 38.691 38.487 0.033 0.000 0.993 601 N HN 0.266 nan 8.380 nan 0.000 0.426 602 S N -1.010 114.712 115.700 0.038 0.000 2.660 602 S HA 0.290 4.762 4.470 0.003 0.000 0.227 602 S C 0.740 175.362 174.600 0.037 0.000 0.948 602 S CA -0.534 57.686 58.200 0.033 0.000 0.948 602 S CB 0.160 63.380 63.200 0.032 0.000 0.779 602 S HN 0.103 nan 8.310 nan 0.000 0.487 603 R N 0.275 120.812 120.500 0.060 0.000 3.006 603 R HA 0.396 4.738 4.340 0.003 0.000 0.150 603 R C 0.687 177.020 176.300 0.056 0.000 1.285 603 R CA -0.575 55.576 56.100 0.085 0.000 0.813 603 R CB -1.002 29.409 30.300 0.185 0.000 1.582 603 R HN 0.289 nan 8.270 nan 0.000 0.441 604 Y N 1.554 121.974 120.300 0.199 0.000 2.421 604 Y HA -0.033 4.519 4.550 0.003 0.000 0.292 604 Y C 0.725 176.697 175.900 0.121 0.000 1.136 604 Y CA 1.213 59.424 58.100 0.186 0.000 1.255 604 Y CB -0.210 38.425 38.460 0.292 0.000 0.991 604 Y HN 0.553 nan 8.280 nan 0.000 0.552 605 N N 0.948 119.792 118.700 0.239 0.000 2.696 605 N HA -0.220 4.522 4.740 0.003 0.000 0.256 605 N C 0.475 176.073 175.510 0.148 0.000 1.031 605 N CA 0.378 53.520 53.050 0.155 0.000 0.730 605 N CB -1.027 37.521 38.487 0.101 0.000 0.894 605 N HN 0.636 nan 8.380 nan 0.000 0.544 606 I N -2.746 117.919 120.570 0.159 0.000 3.883 606 I HA 0.067 4.239 4.170 0.003 0.000 0.326 606 I C 1.796 177.987 176.117 0.123 0.000 1.283 606 I CA -0.338 61.028 61.300 0.109 0.000 1.161 606 I CB -0.029 37.994 38.000 0.039 0.000 1.012 606 I HN 0.195 nan 8.210 nan 0.000 0.421 607 L N 1.233 122.552 121.223 0.159 0.000 2.013 607 L HA -0.192 4.150 4.340 0.003 0.000 0.212 607 L C 2.712 179.754 176.870 0.288 0.000 1.073 607 L CA 1.813 56.779 54.840 0.211 0.000 0.753 607 L CB -0.503 41.660 42.059 0.173 0.000 0.890 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.394 119.958 120.200 0.254 0.000 2.051 608 E HA -0.288 4.064 4.350 0.003 0.000 0.192 608 E C 2.040 178.662 176.600 0.036 0.000 0.991 608 E CA 1.374 57.881 56.400 0.178 0.000 0.799 608 E CB -0.088 29.674 29.700 0.104 0.000 0.748 608 E HN 0.486 nan 8.360 nan 0.000 0.449 609 E N 0.719 120.931 120.200 0.020 0.000 2.058 609 E HA -0.177 4.175 4.350 0.003 0.000 0.194 609 E C 2.205 178.757 176.600 -0.079 0.000 0.997 609 E CA 1.149 57.518 56.400 -0.051 0.000 0.801 609 E CB 0.170 29.843 29.700 -0.044 0.000 0.746 609 E HN 0.009 nan 8.360 nan 0.000 0.450 610 V N 1.274 121.195 119.914 0.012 0.000 2.261 610 V HA -0.297 3.825 4.120 0.003 0.000 0.246 610 V C 2.494 178.621 176.094 0.055 0.000 1.047 610 V CA 1.958 64.311 62.300 0.088 0.000 1.015 610 V CB -0.901 31.058 31.823 0.227 0.000 0.642 610 V HN 0.461 nan 8.190 nan 0.000 0.446 611 A N -0.705 122.185 122.820 0.115 0.000 1.940 611 A HA -0.252 4.070 4.320 0.003 0.000 0.219 611 A C 2.319 179.831 177.584 -0.119 0.000 1.176 611 A CA 1.975 54.068 52.037 0.093 0.000 0.631 611 A CB -0.465 18.705 19.000 0.283 0.000 0.814 611 A HN 0.507 nan 8.150 nan 0.000 0.446 612 K N -0.303 119.985 120.400 -0.188 0.000 2.026 612 K HA -0.125 4.197 4.320 0.003 0.000 0.208 612 K C 1.949 178.343 176.600 -0.344 0.000 1.048 612 K CA 1.393 57.525 56.287 -0.259 0.000 0.929 612 K CB -0.191 32.172 32.500 -0.230 0.000 0.713 612 K HN 0.365 nan 8.250 nan 0.000 0.439 613 K N 0.346 120.458 120.400 -0.480 0.000 2.148 613 K HA -0.044 4.278 4.320 0.003 0.000 0.204 613 K C 1.926 177.990 176.600 -0.893 0.000 1.050 613 K CA 0.992 56.742 56.287 -0.895 0.000 0.942 613 K CB -0.053 31.547 32.500 -1.500 0.000 0.724 613 K HN 0.220 nan 8.250 nan 0.000 0.446 614 M N 0.376 119.682 119.600 -0.490 0.000 2.595 614 M HA -0.072 4.410 4.480 0.003 0.000 0.248 614 M C -0.267 175.921 176.300 -0.186 0.000 1.119 614 M CA 0.411 55.559 55.300 -0.252 0.000 1.079 614 M CB -0.138 32.429 32.600 -0.056 0.000 1.472 614 M HN 0.044 nan 8.290 nan 0.000 0.501 615 D N 1.385 121.656 120.400 -0.215 0.000 2.723 615 D HA -0.159 4.483 4.640 0.003 0.000 0.236 615 D C -0.791 175.447 176.300 -0.102 0.000 1.138 615 D CA 0.435 54.338 54.000 -0.162 0.000 0.676 615 D CB -0.950 39.767 40.800 -0.139 0.000 1.069 615 D HN 0.296 nan 8.370 nan 0.000 0.430 616 L N -0.109 121.061 121.223 -0.088 0.000 2.453 616 L HA 0.267 4.609 4.340 0.003 0.000 0.261 616 L C 1.047 177.859 176.870 -0.097 0.000 1.179 616 L CA -0.538 54.288 54.840 -0.024 0.000 0.813 616 L CB 0.422 42.536 42.059 0.092 0.000 1.110 616 L HN 0.065 nan 8.230 nan 0.000 0.466 617 D N 2.119 122.497 120.400 -0.036 0.000 2.344 617 D HA 0.128 4.770 4.640 0.003 0.000 0.253 617 D C 0.288 176.480 176.300 -0.181 0.000 1.255 617 D CA 0.276 54.230 54.000 -0.076 0.000 0.894 617 D CB 0.870 41.671 40.800 0.001 0.000 1.067 617 D HN 0.364 nan 8.370 nan 0.000 0.492 618 M N 2.947 122.300 119.600 -0.413 0.000 2.356 618 M HA 0.175 4.657 4.480 0.003 0.000 0.262 618 M C 1.519 177.589 176.300 -0.383 0.000 1.097 618 M CA -0.167 54.609 55.300 -0.872 0.000 0.991 618 M CB 0.595 32.523 32.600 -1.121 0.000 1.450 618 M HN 0.184 nan 8.290 nan 0.000 0.495 619 R N 1.738 122.146 120.500 -0.153 0.000 2.153 619 R HA 0.017 4.359 4.340 0.003 0.000 0.218 619 R C 0.152 176.482 176.300 0.050 0.000 1.072 619 R CA 0.807 56.878 56.100 -0.048 0.000 0.990 619 R CB 0.047 30.324 30.300 -0.039 0.000 0.889 619 R HN 0.324 nan 8.270 nan 0.000 0.452 620 K N -0.679 119.795 120.400 0.125 0.000 2.498 620 K HA 0.235 4.557 4.320 0.003 0.000 0.254 620 K C 0.269 177.047 176.600 0.298 0.000 0.933 620 K CA -0.498 55.895 56.287 0.175 0.000 0.806 620 K CB 1.857 34.420 32.500 0.106 0.000 1.301 620 K HN -0.163 nan 8.250 nan 0.000 0.432 621 T N -1.934 112.758 114.554 0.229 0.000 2.881 621 T HA -0.209 4.144 4.350 0.003 0.000 0.270 621 T C 1.804 176.540 174.700 0.060 0.000 1.068 621 T CA 1.672 63.845 62.100 0.122 0.000 1.131 621 T CB -0.490 68.390 68.868 0.020 0.000 0.871 621 T HN 0.656 nan 8.240 nan 0.000 0.479 622 S N 2.009 117.758 115.700 0.082 0.000 2.547 622 S HA -0.047 4.425 4.470 0.003 0.000 0.235 622 S C 2.056 176.700 174.600 0.074 0.000 0.980 622 S CA 0.717 58.950 58.200 0.055 0.000 0.941 622 S CB -0.850 62.379 63.200 0.047 0.000 0.763 622 S HN 0.760 nan 8.310 nan 0.000 0.532 623 S N 1.680 117.459 115.700 0.132 0.000 2.561 623 S HA 0.218 4.690 4.470 0.003 0.000 0.225 623 S C 0.969 175.644 174.600 0.126 0.000 0.977 623 S CA 0.172 58.457 58.200 0.141 0.000 0.926 623 S CB -1.018 62.300 63.200 0.196 0.000 0.769 623 S HN 0.639 nan 8.310 nan 0.000 0.533 624 L N 0.662 121.921 121.223 0.060 0.000 3.843 624 L HA -0.190 4.153 4.340 0.003 0.000 0.411 624 L C 1.715 178.589 176.870 0.007 0.000 1.205 624 L CA 0.776 55.599 54.840 -0.028 0.000 0.945 624 L CB -2.595 39.463 42.059 -0.002 0.000 1.929 624 L HN 0.756 nan 8.230 nan 0.000 0.934 625 W N 0.224 121.540 121.300 0.028 0.000 2.342 625 W HA -0.183 4.479 4.660 0.004 0.000 0.297 625 W C 1.745 178.288 176.519 0.041 0.000 1.213 625 W CA 1.426 58.789 57.345 0.031 0.000 1.251 625 W CB -0.701 28.769 29.460 0.016 0.000 1.136 625 W HN 0.274 nan 8.180 nan 0.000 0.526 626 K N 1.010 120.982 120.400 -0.714 0.000 2.057 626 K HA -0.158 4.164 4.320 0.003 0.000 0.206 626 K C 1.548 178.025 176.600 -0.205 0.000 1.050 626 K CA 2.325 58.239 56.287 -0.621 0.000 0.935 626 K CB -0.363 31.597 32.500 -0.900 0.000 0.715 626 K HN 0.038 nan 8.250 nan 0.000 0.439 627 D N 0.693 120.991 120.400 -0.170 0.000 2.117 627 D HA -0.159 4.483 4.640 0.003 0.000 0.197 627 D C 1.974 178.289 176.300 0.025 0.000 0.987 627 D CA 1.078 55.042 54.000 -0.059 0.000 0.829 627 D CB -0.020 40.749 40.800 -0.051 0.000 0.961 627 D HN 0.202 nan 8.370 nan 0.000 0.460 628 Q N 0.119 119.960 119.800 0.068 0.000 2.050 628 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 628 Q C 2.348 178.454 176.000 0.177 0.000 0.980 628 Q CA 1.329 57.212 55.803 0.133 0.000 0.840 628 Q CB -0.205 28.629 28.738 0.161 0.000 0.898 628 Q HN 0.319 nan 8.270 nan 0.000 0.424 629 A N 0.946 123.887 122.820 0.201 0.000 1.902 629 A HA -0.193 4.130 4.320 0.003 0.000 0.217 629 A C 2.057 179.770 177.584 0.215 0.000 1.181 629 A CA 1.174 53.360 52.037 0.249 0.000 0.623 629 A CB -0.679 18.491 19.000 0.284 0.000 0.818 629 A HN 0.336 nan 8.150 nan 0.000 0.443 630 L N 0.008 121.311 121.223 0.134 0.000 2.012 630 L HA -0.152 4.190 4.340 0.003 0.000 0.210 630 L C 2.445 179.379 176.870 0.106 0.000 1.073 630 L CA 2.068 56.967 54.840 0.098 0.000 0.748 630 L CB -0.616 41.456 42.059 0.022 0.000 0.891 630 L HN 0.172 nan 8.230 nan 0.000 0.431 631 V N -0.220 119.757 119.914 0.106 0.000 2.295 631 V HA -0.253 3.869 4.120 0.003 0.000 0.246 631 V C 2.643 178.824 176.094 0.144 0.000 1.049 631 V CA 1.857 64.223 62.300 0.110 0.000 1.024 631 V CB -0.695 31.193 31.823 0.109 0.000 0.648 631 V HN 0.470 nan 8.190 nan 0.000 0.447 632 E N -0.140 120.187 120.200 0.211 0.000 2.110 632 E HA -0.155 4.197 4.350 0.003 0.000 0.193 632 E C 2.134 178.867 176.600 0.220 0.000 0.988 632 E CA 1.248 57.818 56.400 0.283 0.000 0.804 632 E CB -0.317 29.621 29.700 0.397 0.000 0.745 632 E HN 0.584 nan 8.360 nan 0.000 0.458 633 I N 1.663 122.385 120.570 0.254 0.000 2.226 633 I HA -0.263 3.909 4.170 0.003 0.000 0.245 633 I C 2.136 178.326 176.117 0.122 0.000 1.100 633 I CA 0.891 62.352 61.300 0.268 0.000 1.374 633 I CB -0.241 37.991 38.000 0.386 0.000 1.057 633 I HN 0.063 nan 8.210 nan 0.000 0.413 634 N N 0.711 119.464 118.700 0.088 0.000 2.270 634 N HA -0.076 4.666 4.740 0.003 0.000 0.181 634 N C 2.008 177.520 175.510 0.002 0.000 1.016 634 N CA 1.222 54.287 53.050 0.024 0.000 0.870 634 N CB -0.014 38.480 38.487 0.012 0.000 0.979 634 N HN 0.345 nan 8.380 nan 0.000 0.431 635 I N 1.431 121.998 120.570 -0.004 0.000 2.208 635 I HA -0.264 3.908 4.170 0.003 0.000 0.245 635 I C 2.418 178.442 176.117 -0.155 0.000 1.097 635 I CA 0.928 62.173 61.300 -0.091 0.000 1.363 635 I CB -0.228 37.677 38.000 -0.157 0.000 1.051 635 I HN 0.068 nan 8.210 nan 0.000 0.413 636 A N 0.222 122.925 122.820 -0.195 0.000 1.902 636 A HA -0.153 4.170 4.320 0.003 0.000 0.217 636 A C 2.406 179.972 177.584 -0.030 0.000 1.181 636 A CA 1.738 53.618 52.037 -0.261 0.000 0.623 636 A CB -0.923 17.611 19.000 -0.777 0.000 0.818 636 A HN 0.245 nan 8.150 nan 0.000 0.443 637 V N 0.043 119.962 119.914 0.008 0.000 2.295 637 V HA -0.260 3.862 4.120 0.003 0.000 0.246 637 V C 2.582 178.704 176.094 0.048 0.000 1.049 637 V CA 2.004 64.334 62.300 0.051 0.000 1.024 637 V CB -0.806 30.956 31.823 -0.102 0.000 0.648 637 V HN 0.563 nan 8.190 nan 0.000 0.447 638 L N -1.320 119.901 121.223 -0.003 0.000 2.017 638 L HA -0.218 4.124 4.340 0.003 0.000 0.208 638 L C 2.517 179.442 176.870 0.091 0.000 1.073 638 L CA 2.056 56.908 54.840 0.020 0.000 0.745 638 L CB -0.752 41.312 42.059 0.009 0.000 0.894 638 L HN 0.404 nan 8.230 nan 0.000 0.432 639 Y N 0.631 120.893 120.300 -0.063 0.000 2.128 639 Y HA -0.308 4.244 4.550 0.004 0.000 0.284 639 Y C 2.736 178.629 175.900 -0.012 0.000 1.154 639 Y CA 1.780 59.832 58.100 -0.080 0.000 1.149 639 Y CB -0.334 38.012 38.460 -0.190 0.000 0.976 639 Y HN 0.094 nan 8.280 nan 0.000 0.505 640 S N 0.021 115.694 115.700 -0.043 0.000 2.345 640 S HA -0.144 4.328 4.470 0.003 0.000 0.220 640 S C 1.799 176.373 174.600 -0.044 0.000 1.031 640 S CA 1.346 59.489 58.200 -0.096 0.000 0.996 640 S CB -0.797 62.458 63.200 0.092 0.000 0.882 640 S HN 0.416 nan 8.310 nan 0.000 0.445 641 F N 2.159 122.054 119.950 -0.092 0.000 2.069 641 F HA -0.158 4.371 4.527 0.004 0.000 0.298 641 F C 2.715 178.459 175.800 -0.094 0.000 1.113 641 F CA 1.354 59.319 58.000 -0.057 0.000 1.214 641 F CB -0.825 38.169 39.000 -0.011 0.000 0.978 641 F HN 0.222 nan 8.300 nan 0.000 0.474 642 Q N -0.624 119.218 119.800 0.070 0.000 2.096 642 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 642 Q C 2.342 178.271 176.000 -0.118 0.000 0.982 642 Q CA 1.928 57.716 55.803 -0.025 0.000 0.850 642 Q CB -0.451 28.276 28.738 -0.018 0.000 0.901 642 Q HN 0.284 nan 8.270 nan 0.000 0.422 643 S N 1.052 116.603 115.700 -0.249 0.000 2.382 643 S HA -0.123 4.350 4.470 0.003 0.000 0.228 643 S C 0.997 175.483 174.600 -0.189 0.000 1.027 643 S CA 1.276 59.299 58.200 -0.295 0.000 0.991 643 S CB -0.105 62.776 63.200 -0.532 0.000 0.823 643 S HN 0.325 nan 8.310 nan 0.000 0.469 644 D N 0.651 120.947 120.400 -0.175 0.000 2.340 644 D HA 0.136 4.778 4.640 0.003 0.000 0.220 644 D C 0.074 176.305 176.300 -0.114 0.000 1.039 644 D CA 0.150 54.062 54.000 -0.145 0.000 0.866 644 D CB -0.054 40.636 40.800 -0.183 0.000 0.913 644 D HN 0.329 nan 8.370 nan 0.000 0.523 645 K N -0.686 119.659 120.400 -0.091 0.000 3.117 645 K HA -0.131 4.191 4.320 0.003 0.000 0.269 645 K C -0.771 175.796 176.600 -0.056 0.000 1.098 645 K CA 0.087 56.334 56.287 -0.067 0.000 0.785 645 K CB -1.887 30.574 32.500 -0.065 0.000 1.242 645 K HN 0.026 nan 8.250 nan 0.000 0.491 646 V N 1.373 121.262 119.914 -0.041 0.000 2.398 646 V HA 0.142 4.264 4.120 0.003 0.000 0.286 646 V C 0.850 177.024 176.094 0.133 0.000 1.026 646 V CA -0.644 61.660 62.300 0.007 0.000 0.868 646 V CB 1.834 33.579 31.823 -0.130 0.000 0.982 646 V HN 0.237 nan 8.190 nan 0.000 0.443 647 T N 6.563 121.156 114.554 0.064 0.000 2.905 647 T HA 0.354 4.707 4.350 0.003 0.000 0.299 647 T C -0.238 174.545 174.700 0.138 0.000 1.024 647 T CA 0.907 62.975 62.100 -0.054 0.000 1.151 647 T CB 0.009 68.682 68.868 -0.325 0.000 0.987 647 T HN 0.564 nan 8.240 nan 0.000 0.535 648 I N 2.426 123.020 120.570 0.039 0.000 2.908 648 I HA 0.591 4.763 4.170 0.003 0.000 0.300 648 I C -1.510 174.647 176.117 0.066 0.000 1.385 648 I CA -0.983 60.381 61.300 0.107 0.000 1.004 648 I CB 1.977 39.975 38.000 -0.003 0.000 1.309 648 I HN 0.435 nan 8.210 nan 0.000 0.449 649 V N 5.218 125.230 119.914 0.163 0.000 2.656 649 V HA 0.461 4.583 4.120 0.003 0.000 0.307 649 V C -1.029 175.123 176.094 0.096 0.000 1.051 649 V CA -0.304 62.085 62.300 0.148 0.000 0.893 649 V CB 2.170 34.163 31.823 0.283 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.426 650 D N 4.025 124.460 120.400 0.057 0.000 2.358 650 D HA 0.137 4.779 4.640 0.003 0.000 0.244 650 D C 1.239 177.537 176.300 -0.003 0.000 1.163 650 D CA 0.227 54.242 54.000 0.024 0.000 0.945 650 D CB 0.459 41.247 40.800 -0.019 0.000 1.152 650 D HN 0.733 nan 8.370 nan 0.000 0.451 651 H N -0.037 118.958 119.070 -0.126 0.000 2.491 651 H HA -0.109 4.449 4.556 0.003 0.000 0.290 651 H C 0.966 176.183 175.328 -0.185 0.000 1.050 651 H CA 1.171 57.112 56.048 -0.179 0.000 1.309 651 H CB -0.521 29.087 29.762 -0.256 0.000 1.392 651 H HN 0.524 nan 8.280 nan 0.000 0.554 652 H N 1.229 120.102 119.070 -0.328 0.000 2.333 652 H HA 0.015 4.573 4.556 0.003 0.000 0.302 652 H C 2.331 177.640 175.328 -0.033 0.000 1.075 652 H CA 1.347 57.299 56.048 -0.159 0.000 1.348 652 H CB 0.006 29.645 29.762 -0.205 0.000 1.393 652 H HN 0.328 nan 8.280 nan 0.000 0.509 653 S N 0.967 116.721 115.700 0.089 0.000 2.356 653 S HA -0.127 4.345 4.470 0.003 0.000 0.223 653 S C 2.503 177.174 174.600 0.118 0.000 1.032 653 S CA 0.993 59.249 58.200 0.093 0.000 1.005 653 S CB -0.358 62.889 63.200 0.078 0.000 0.867 653 S HN 0.534 nan 8.310 nan 0.000 0.449 654 A N 1.738 124.629 122.820 0.118 0.000 1.902 654 A HA -0.149 4.173 4.320 0.003 0.000 0.217 654 A C 2.468 180.158 177.584 0.177 0.000 1.181 654 A CA 2.242 54.371 52.037 0.153 0.000 0.623 654 A CB -1.427 17.654 19.000 0.135 0.000 0.818 654 A HN 0.654 nan 8.150 nan 0.000 0.443 655 T N -2.336 112.307 114.554 0.148 0.000 2.857 655 T HA -0.094 4.258 4.350 0.003 0.000 0.266 655 T C 1.761 176.596 174.700 0.225 0.000 1.048 655 T CA 1.328 63.541 62.100 0.188 0.000 1.139 655 T CB -0.321 68.626 68.868 0.132 0.000 0.874 655 T HN 0.604 nan 8.240 nan 0.000 0.455 656 E N 1.167 121.469 120.200 0.171 0.000 2.077 656 E HA -0.147 4.205 4.350 0.003 0.000 0.193 656 E C 2.298 178.983 176.600 0.143 0.000 0.989 656 E CA 1.334 57.820 56.400 0.144 0.000 0.800 656 E CB -0.216 29.550 29.700 0.111 0.000 0.746 656 E HN 0.528 nan 8.360 nan 0.000 0.452 657 S N 0.137 115.932 115.700 0.159 0.000 2.368 657 S HA -0.138 4.334 4.470 0.003 0.000 0.225 657 S C 1.489 176.202 174.600 0.189 0.000 1.030 657 S CA 1.050 59.342 58.200 0.155 0.000 0.999 657 S CB -0.441 62.854 63.200 0.158 0.000 0.844 657 S HN 0.387 nan 8.310 nan 0.000 0.459 658 F N 2.505 122.527 119.950 0.120 0.000 2.126 658 F HA -0.130 4.399 4.527 0.003 0.000 0.299 658 F C 1.872 177.773 175.800 0.168 0.000 1.096 658 F CA 1.154 59.246 58.000 0.153 0.000 1.255 658 F CB -0.278 38.795 39.000 0.122 0.000 0.997 658 F HN 0.092 nan 8.300 nan 0.000 0.479 659 I N 0.678 121.307 120.570 0.098 0.000 2.226 659 I HA -0.288 3.884 4.170 0.003 0.000 0.245 659 I C 2.237 178.313 176.117 -0.069 0.000 1.100 659 I CA 1.502 62.799 61.300 -0.005 0.000 1.374 659 I CB -1.281 36.783 38.000 0.108 0.000 1.057 659 I HN 0.231 nan 8.210 nan 0.000 0.413 660 K N -0.409 119.988 120.400 -0.005 0.000 2.063 660 K HA -0.257 4.065 4.320 0.003 0.000 0.208 660 K C 2.181 178.767 176.600 -0.024 0.000 1.048 660 K CA 1.647 57.932 56.287 -0.002 0.000 0.928 660 K CB -0.418 32.103 32.500 0.036 0.000 0.713 660 K HN 0.329 nan 8.250 nan 0.000 0.442 661 H N 1.071 120.058 119.070 -0.139 0.000 2.321 661 H HA -0.091 4.467 4.556 0.003 0.000 0.300 661 H C 2.044 177.241 175.328 -0.218 0.000 1.087 661 H CA 2.118 58.070 56.048 -0.161 0.000 1.319 661 H CB -0.118 29.531 29.762 -0.188 0.000 1.379 661 H HN 0.088 nan 8.280 nan 0.000 0.501 662 M N 0.142 119.417 119.600 -0.541 0.000 2.080 662 M HA -0.183 4.299 4.480 0.003 0.000 0.260 662 M C 1.939 178.165 176.300 -0.123 0.000 1.068 662 M CA 2.183 57.203 55.300 -0.466 0.000 1.109 662 M CB -0.079 32.244 32.600 -0.462 0.000 1.342 662 M HN 0.457 nan 8.290 nan 0.000 0.405 663 E N 0.064 120.198 120.200 -0.112 0.000 2.077 663 E HA -0.239 4.113 4.350 0.003 0.000 0.193 663 E C 1.715 178.309 176.600 -0.010 0.000 0.989 663 E CA 1.512 57.885 56.400 -0.045 0.000 0.800 663 E CB -0.309 29.352 29.700 -0.065 0.000 0.746 663 E HN 0.564 nan 8.360 nan 0.000 0.452 664 N N 0.939 119.603 118.700 -0.060 0.000 2.120 664 N HA -0.191 4.551 4.740 0.003 0.000 0.188 664 N C 1.653 177.126 175.510 -0.061 0.000 1.024 664 N CA 1.223 54.247 53.050 -0.043 0.000 0.852 664 N CB 0.065 38.535 38.487 -0.029 0.000 1.003 664 N HN 0.079 nan 8.380 nan 0.000 0.424 665 E N -0.560 119.534 120.200 -0.176 0.000 2.077 665 E HA -0.191 4.161 4.350 0.003 0.000 0.193 665 E C 1.847 178.379 176.600 -0.114 0.000 0.989 665 E CA 0.925 57.201 56.400 -0.208 0.000 0.800 665 E CB -0.478 28.973 29.700 -0.416 0.000 0.746 665 E HN 0.558 nan 8.360 nan 0.000 0.452 666 Y N 1.028 121.256 120.300 -0.121 0.000 2.165 666 Y HA -0.195 4.358 4.550 0.004 0.000 0.286 666 Y C 2.702 178.581 175.900 -0.036 0.000 1.155 666 Y CA 1.685 59.753 58.100 -0.053 0.000 1.164 666 Y CB -0.113 38.322 38.460 -0.042 0.000 0.978 666 Y HN -0.039 nan 8.280 nan 0.000 0.513 667 R N -1.489 119.076 120.500 0.108 0.000 2.066 667 R HA -0.134 4.208 4.340 0.003 0.000 0.232 667 R C 2.129 178.442 176.300 0.023 0.000 1.131 667 R CA 1.848 57.981 56.100 0.054 0.000 0.955 667 R CB -0.668 29.651 30.300 0.031 0.000 0.851 667 R HN 0.309 nan 8.270 nan 0.000 0.432 668 C N -1.254 118.050 119.300 0.007 0.000 2.590 668 C HA 0.244 4.706 4.460 0.003 0.000 0.272 668 C C 2.176 177.161 174.990 -0.009 0.000 1.338 668 C CA -0.197 58.824 59.018 0.005 0.000 1.746 668 C CB -0.351 27.401 27.740 0.020 0.000 2.020 668 C HN 0.427 nan 8.230 nan 0.000 0.531 669 R N 0.023 120.499 120.500 -0.040 0.000 2.344 669 R HA 0.246 4.589 4.340 0.003 0.000 0.209 669 R C 1.497 177.747 176.300 -0.083 0.000 0.886 669 R CA 0.882 56.943 56.100 -0.065 0.000 1.040 669 R CB 0.338 30.574 30.300 -0.106 0.000 1.114 669 R HN 0.459 nan 8.270 nan 0.000 0.547 670 G N -0.153 108.598 108.800 -0.083 0.000 2.157 670 G HA2 -0.184 3.778 3.960 0.003 0.000 0.248 670 G HA3 -0.184 3.778 3.960 0.003 0.000 0.248 670 G C 0.111 174.876 174.900 -0.225 0.000 0.979 670 G CA 0.088 45.141 45.100 -0.079 0.000 0.650 670 G HN 0.777 nan 8.290 nan 0.000 0.529 671 G N -2.441 106.097 108.800 -0.437 0.000 2.316 671 G HA2 0.542 4.504 3.960 0.003 0.000 0.296 671 G HA3 0.542 4.504 3.960 0.003 0.000 0.296 671 G C -0.957 173.600 174.900 -0.573 0.000 1.399 671 G CA 0.323 44.960 45.100 -0.771 0.000 0.833 671 G HN 1.736 nan 8.290 nan 0.000 0.565 672 C N 2.522 121.521 119.300 -0.502 0.000 3.171 672 C HA 0.629 5.091 4.460 0.003 0.000 0.336 672 C C -2.469 172.430 174.990 -0.151 0.000 1.035 672 C CA -1.267 57.608 59.018 -0.239 0.000 1.361 672 C CB 0.476 28.111 27.740 -0.174 0.000 1.804 672 C HN 0.655 nan 8.230 nan 0.000 0.535 673 P HA 0.399 nan 4.420 nan 0.000 0.268 673 P C -0.587 176.617 177.300 -0.159 0.000 1.204 673 P CA 0.620 63.376 63.100 -0.573 0.000 0.768 673 P CB 1.112 32.206 31.700 -1.010 0.000 0.842 674 A N 2.169 124.962 122.820 -0.044 0.000 2.488 674 A HA 0.410 4.732 4.320 0.003 0.000 0.298 674 A C -1.170 176.461 177.584 0.078 0.000 1.044 674 A CA -0.544 51.545 52.037 0.086 0.000 0.693 674 A CB 1.307 20.478 19.000 0.285 0.000 1.272 674 A HN 0.448 nan 8.150 nan 0.000 0.402 675 D N 1.904 122.333 120.400 0.047 0.000 2.443 675 D HA 0.153 4.795 4.640 0.003 0.000 0.221 675 D C 0.774 177.190 176.300 0.193 0.000 1.097 675 D CA -0.499 53.554 54.000 0.088 0.000 0.865 675 D CB 0.340 41.118 40.800 -0.037 0.000 1.034 675 D HN 0.588 nan 8.370 nan 0.000 0.511 676 W N 4.065 125.393 121.300 0.046 0.000 2.321 676 W HA -0.267 4.395 4.660 0.004 0.000 0.306 676 W C 1.673 178.226 176.519 0.058 0.000 1.217 676 W CA 1.232 58.597 57.345 0.034 0.000 1.257 676 W CB 0.010 29.469 29.460 -0.002 0.000 1.145 676 W HN 0.298 nan 8.180 nan 0.000 0.509 677 V N -0.237 119.973 119.914 0.494 0.000 2.317 677 V HA -0.343 3.779 4.120 0.003 0.000 0.251 677 V C 1.630 177.862 176.094 0.230 0.000 1.065 677 V CA 2.309 64.850 62.300 0.401 0.000 1.049 677 V CB -1.021 31.045 31.823 0.404 0.000 0.651 677 V HN 0.319 nan 8.190 nan 0.000 0.450 678 W N -1.545 119.735 121.300 -0.034 0.000 2.704 678 W HA 0.238 4.899 4.660 0.003 0.000 0.266 678 W C 2.218 178.634 176.519 -0.172 0.000 1.266 678 W CA -0.165 57.129 57.345 -0.084 0.000 1.377 678 W CB -0.288 29.140 29.460 -0.053 0.000 1.082 678 W HN 0.083 nan 8.180 nan 0.000 0.608 679 I N 0.033 120.592 120.570 -0.019 0.000 2.252 679 I HA -0.104 4.068 4.170 0.003 0.000 0.245 679 I C 0.658 176.595 176.117 -0.300 0.000 1.102 679 I CA 0.854 62.016 61.300 -0.229 0.000 1.385 679 I CB -1.476 36.316 38.000 -0.346 0.000 1.064 679 I HN -0.411 nan 8.210 nan 0.000 0.414 680 V N 3.832 123.470 119.914 -0.460 0.000 2.529 680 V HA 0.042 4.164 4.120 0.003 0.000 0.292 680 V C -1.899 174.029 176.094 -0.276 0.000 1.028 680 V CA -0.961 61.050 62.300 -0.482 0.000 1.074 680 V CB -0.137 31.138 31.823 -0.914 0.000 0.958 680 V HN 0.131 nan 8.190 nan 0.000 0.481 681 P HA 0.119 nan 4.420 nan 0.000 0.268 681 P C -1.914 175.273 177.300 -0.189 0.000 1.208 681 P CA -1.036 61.957 63.100 -0.177 0.000 0.777 681 P CB 0.068 31.675 31.700 -0.156 0.000 0.875 682 P HA 0.052 nan 4.420 nan 0.000 0.249 682 P C -0.048 177.150 177.300 -0.169 0.000 1.229 682 P CA 0.940 63.935 63.100 -0.175 0.000 0.788 682 P CB 0.091 31.681 31.700 -0.183 0.000 1.072 683 M N -4.693 114.772 119.600 -0.225 0.000 2.593 683 M HA 0.556 5.038 4.480 0.003 0.000 0.290 683 M C -0.202 176.000 176.300 -0.164 0.000 1.244 683 M CA -0.686 54.500 55.300 -0.190 0.000 0.857 683 M CB 1.960 34.427 32.600 -0.223 0.000 1.738 683 M HN -0.378 nan 8.290 nan 0.000 0.461 684 S N 0.226 115.881 115.700 -0.075 0.000 3.533 684 S HA -0.174 4.298 4.470 0.003 0.000 0.347 684 S C 1.068 175.655 174.600 -0.022 0.000 1.101 684 S CA 0.850 59.047 58.200 -0.006 0.000 1.009 684 S CB -1.941 61.334 63.200 0.124 0.000 0.916 684 S HN 1.185 nan 8.310 nan 0.000 0.496 685 G N 2.163 110.922 108.800 -0.069 0.000 2.553 685 G HA2 -0.294 3.668 3.960 0.003 0.000 0.218 685 G HA3 -0.294 3.668 3.960 0.003 0.000 0.218 685 G C 1.476 176.278 174.900 -0.164 0.000 1.195 685 G CA 1.534 46.614 45.100 -0.033 0.000 0.779 685 G HN 1.231 nan 8.290 nan 0.000 0.577 686 S N 0.748 116.073 115.700 -0.625 0.000 2.515 686 S HA 0.004 4.476 4.470 0.003 0.000 0.231 686 S C 2.137 176.664 174.600 -0.121 0.000 0.987 686 S CA 1.019 58.661 58.200 -0.929 0.000 0.936 686 S CB -0.405 62.032 63.200 -1.270 0.000 0.766 686 S HN 0.733 nan 8.310 nan 0.000 0.528 687 I N 0.852 121.412 120.570 -0.017 0.000 3.812 687 I HA 0.260 4.433 4.170 0.003 0.000 0.320 687 I C 0.519 176.746 176.117 0.182 0.000 1.276 687 I CA -0.263 61.097 61.300 0.100 0.000 1.164 687 I CB -0.550 37.505 38.000 0.092 0.000 1.009 687 I HN 0.212 nan 8.210 nan 0.000 0.431 688 T N -1.608 113.057 114.554 0.184 0.000 2.929 688 T HA 0.462 4.814 4.350 0.003 0.000 0.284 688 T C -1.654 173.194 174.700 0.247 0.000 1.014 688 T CA -1.924 60.302 62.100 0.210 0.000 1.051 688 T CB 1.530 70.490 68.868 0.152 0.000 1.028 688 T HN -0.061 nan 8.240 nan 0.000 0.485 689 P HA 0.015 nan 4.420 nan 0.000 0.237 689 P C 1.552 179.018 177.300 0.278 0.000 1.178 689 P CA 0.339 63.588 63.100 0.250 0.000 0.766 689 P CB -0.296 31.515 31.700 0.185 0.000 0.876 690 V N -4.887 115.169 119.914 0.238 0.000 2.788 690 V HA -0.068 4.055 4.120 0.003 0.000 0.251 690 V C 2.255 178.462 176.094 0.189 0.000 1.068 690 V CA 0.567 62.984 62.300 0.194 0.000 1.090 690 V CB -1.944 29.915 31.823 0.060 0.000 0.710 690 V HN -0.117 nan 8.190 nan 0.000 0.467 691 F N 2.324 122.304 119.950 0.050 0.000 2.126 691 F HA -0.141 4.388 4.527 0.003 0.000 0.299 691 F C 2.209 178.190 175.800 0.303 0.000 1.096 691 F CA 2.409 60.448 58.000 0.064 0.000 1.255 691 F CB -0.219 38.733 39.000 -0.080 0.000 0.997 691 F HN 0.281 nan 8.300 nan 0.000 0.479 692 H N -1.507 117.918 119.070 0.592 0.000 2.539 692 H HA 0.134 4.692 4.556 0.003 0.000 0.269 692 H C 0.232 175.822 175.328 0.438 0.000 0.980 692 H CA 0.030 56.380 56.048 0.504 0.000 1.152 692 H CB -0.163 29.880 29.762 0.467 0.000 1.407 692 H HN 0.121 nan 8.280 nan 0.000 0.564 693 Q N 2.105 122.191 119.800 0.476 0.000 2.295 693 Q HA 0.090 4.432 4.340 0.003 0.000 0.259 693 Q C -0.584 175.651 176.000 0.392 0.000 0.976 693 Q CA -0.210 55.813 55.803 0.366 0.000 0.923 693 Q CB 0.421 29.343 28.738 0.307 0.000 1.185 693 Q HN 0.377 nan 8.270 nan 0.000 0.410 694 E N 3.676 124.053 120.200 0.296 0.000 2.373 694 E HA 0.225 4.577 4.350 0.003 0.000 0.267 694 E C -0.464 176.278 176.600 0.237 0.000 1.032 694 E CA 0.283 56.824 56.400 0.235 0.000 0.889 694 E CB 0.788 30.606 29.700 0.198 0.000 0.984 694 E HN 0.597 nan 8.360 nan 0.000 0.425 695 M N 2.375 122.123 119.600 0.246 0.000 2.619 695 M HA 0.442 4.924 4.480 0.003 0.000 0.297 695 M C -1.017 175.410 176.300 0.213 0.000 1.229 695 M CA -0.745 54.716 55.300 0.270 0.000 0.860 695 M CB 1.749 34.545 32.600 0.326 0.000 1.741 695 M HN 0.235 nan 8.290 nan 0.000 0.462 696 L N 1.515 122.875 121.223 0.228 0.000 2.333 696 L HA 0.502 4.845 4.340 0.003 0.000 0.280 696 L C -0.658 176.295 176.870 0.138 0.000 1.004 696 L CA -0.420 54.555 54.840 0.224 0.000 0.820 696 L CB 1.710 43.972 42.059 0.338 0.000 1.247 696 L HN 0.711 nan 8.230 nan 0.000 0.416 697 N N 3.155 121.929 118.700 0.123 0.000 2.424 697 N HA 0.520 5.262 4.740 0.003 0.000 0.271 697 N C -1.680 173.894 175.510 0.107 0.000 0.985 697 N CA -0.405 52.652 53.050 0.011 0.000 0.921 697 N CB 1.147 39.651 38.487 0.029 0.000 1.149 697 N HN 0.489 nan 8.380 nan 0.000 0.492 698 Y N 0.164 120.480 120.300 0.027 0.000 2.638 698 Y HA 0.498 5.050 4.550 0.003 0.000 0.335 698 Y C -1.231 174.672 175.900 0.006 0.000 1.155 698 Y CA -1.368 56.743 58.100 0.020 0.000 1.046 698 Y CB 0.859 39.341 38.460 0.038 0.000 1.303 698 Y HN 0.180 nan 8.280 nan 0.000 0.460 699 R N 2.159 122.775 120.500 0.193 0.000 2.265 699 R HA 0.625 4.968 4.340 0.003 0.000 0.328 699 R C -1.308 175.066 176.300 0.123 0.000 0.969 699 R CA -0.557 55.595 56.100 0.085 0.000 0.832 699 R CB 1.128 31.458 30.300 0.051 0.000 1.139 699 R HN 0.635 nan 8.270 nan 0.000 0.457 700 L N 2.039 123.306 121.223 0.073 0.000 2.331 700 L HA 0.537 4.879 4.340 0.003 0.000 0.275 700 L C 0.535 177.416 176.870 0.018 0.000 1.022 700 L CA -0.827 54.054 54.840 0.068 0.000 0.812 700 L CB 2.043 44.139 42.059 0.061 0.000 1.257 700 L HN 0.641 nan 8.230 nan 0.000 0.435 701 T N -0.876 113.695 114.554 0.029 0.000 2.918 701 T HA 0.578 4.930 4.350 0.003 0.000 0.286 701 T C -2.612 172.119 174.700 0.051 0.000 1.026 701 T CA -2.233 59.874 62.100 0.012 0.000 1.031 701 T CB 1.596 70.477 68.868 0.021 0.000 1.046 701 T HN 0.204 nan 8.240 nan 0.000 0.479 702 P HA 0.290 nan 4.420 nan 0.000 0.268 702 P C -0.558 176.640 177.300 -0.169 0.000 1.208 702 P CA -0.152 62.893 63.100 -0.091 0.000 0.777 702 P CB 0.423 32.051 31.700 -0.121 0.000 0.875 703 S N 0.151 115.702 115.700 -0.248 0.000 2.570 703 S HA 0.634 5.106 4.470 0.003 0.000 0.270 703 S C -1.228 173.142 174.600 -0.383 0.000 1.149 703 S CA -0.861 57.182 58.200 -0.261 0.000 0.837 703 S CB 0.705 63.847 63.200 -0.096 0.000 1.124 703 S HN 0.133 nan 8.310 nan 0.000 0.465 704 F N 1.375 121.293 119.950 -0.054 0.000 2.408 704 F HA 0.595 5.124 4.527 0.003 0.000 0.344 704 F C 0.888 176.692 175.800 0.006 0.000 1.112 704 F CA -0.264 57.718 58.000 -0.029 0.000 1.096 704 F CB 1.189 40.140 39.000 -0.082 0.000 1.129 704 F HN 0.478 nan 8.300 nan 0.000 0.486 705 E N 2.119 122.459 120.200 0.233 0.000 2.312 705 E HA 0.130 4.482 4.350 0.003 0.000 0.267 705 E C -1.406 175.294 176.600 0.166 0.000 0.894 705 E CA -1.027 55.466 56.400 0.154 0.000 0.773 705 E CB 2.344 32.100 29.700 0.094 0.000 1.241 705 E HN 0.558 nan 8.360 nan 0.000 0.432 706 Y N 2.310 122.632 120.300 0.037 0.000 2.497 706 Y HA 0.045 4.598 4.550 0.004 0.000 0.334 706 Y C 0.039 175.938 175.900 -0.002 0.000 1.199 706 Y CA 0.382 58.492 58.100 0.017 0.000 1.425 706 Y CB 0.594 39.056 38.460 0.004 0.000 1.291 706 Y HN 0.347 nan 8.280 nan 0.000 0.562 707 Q N 6.083 125.394 119.800 -0.815 0.000 2.451 707 Q HA 0.605 4.947 4.340 0.003 0.000 0.281 707 Q C -2.979 172.355 176.000 -1.110 0.000 1.099 707 Q CA -2.628 52.750 55.803 -0.707 0.000 0.806 707 Q CB 2.155 30.691 28.738 -0.336 0.000 1.419 707 Q HN 0.367 nan 8.270 nan 0.000 0.427 708 P HA 0.017 nan 4.420 nan 0.000 0.269 708 P C -0.716 176.221 177.300 -0.605 0.000 1.215 708 P CA -0.044 62.743 63.100 -0.522 0.000 0.780 708 P CB 0.409 31.951 31.700 -0.262 0.000 0.898 709 D N 3.210 123.196 120.400 -0.690 0.000 2.488 709 D HA -0.014 4.628 4.640 0.003 0.000 0.238 709 D C -1.121 174.480 176.300 -1.165 0.000 1.138 709 D CA -0.777 52.547 54.000 -1.125 0.000 0.873 709 D CB 0.228 39.932 40.800 -1.827 0.000 1.183 709 D HN 0.283 nan 8.370 nan 0.000 0.458 710 P HA -0.102 nan 4.420 nan 0.000 0.223 710 P C 1.385 178.134 177.300 -0.919 0.000 1.151 710 P CA 0.846 63.328 63.100 -1.029 0.000 0.787 710 P CB -0.117 30.714 31.700 -1.449 0.000 0.788 711 W N 0.551 121.387 121.300 -0.773 0.000 2.525 711 W HA 0.036 4.698 4.660 0.003 0.000 0.259 711 W C 1.382 177.909 176.519 0.013 0.000 1.253 711 W CA 0.370 57.578 57.345 -0.228 0.000 1.262 711 W CB -2.113 27.414 29.460 0.111 0.000 1.122 711 W HN -0.168 nan 8.180 nan 0.000 0.607 712 N N 0.547 119.101 118.700 -0.243 0.000 2.354 712 N HA -0.088 4.654 4.740 0.003 0.000 0.179 712 N C 1.641 177.131 175.510 -0.033 0.000 1.021 712 N CA 2.378 55.381 53.050 -0.079 0.000 0.887 712 N CB -0.509 37.862 38.487 -0.194 0.000 0.974 712 N HN 0.506 nan 8.380 nan 0.000 0.437 713 T N -3.473 111.019 114.554 -0.103 0.000 2.978 713 T HA 0.042 4.394 4.350 0.003 0.000 0.248 713 T C 0.687 175.369 174.700 -0.030 0.000 1.018 713 T CA -0.224 61.834 62.100 -0.071 0.000 1.026 713 T CB -0.285 68.506 68.868 -0.129 0.000 1.032 713 T HN 0.099 nan 8.240 nan 0.000 0.485 714 H N 1.779 120.774 119.070 -0.124 0.000 3.034 714 H HA 0.365 4.923 4.556 0.003 0.000 0.324 714 H C -0.477 174.791 175.328 -0.099 0.000 1.015 714 H CA -0.021 55.940 56.048 -0.145 0.000 1.429 714 H CB 0.346 29.997 29.762 -0.186 0.000 1.429 714 H HN 0.047 nan 8.280 nan 0.000 0.585 715 V N 7.471 126.966 119.914 -0.699 0.000 2.372 715 V HA -0.021 4.101 4.120 0.003 0.000 0.261 715 V C -0.187 175.526 176.094 -0.635 0.000 1.055 715 V CA -0.287 61.744 62.300 -0.448 0.000 0.930 715 V CB -0.519 31.137 31.823 -0.278 0.000 1.031 715 V HN 0.743 nan 8.190 nan 0.000 0.479 716 W N 5.133 126.329 121.300 -0.174 0.000 2.253 716 W HA 0.272 4.935 4.660 0.003 0.000 0.322 716 W C 1.249 177.762 176.519 -0.010 0.000 1.342 716 W CA -0.321 57.038 57.345 0.023 0.000 1.218 716 W CB 0.665 30.205 29.460 0.133 0.000 1.205 716 W HN 0.468 nan 8.180 nan 0.000 0.551 717 K N 2.085 122.629 120.400 0.239 0.000 2.166 717 K HA 0.319 4.641 4.320 0.003 0.000 0.201 717 K C 0.865 177.556 176.600 0.152 0.000 1.052 717 K CA 0.923 57.288 56.287 0.131 0.000 0.969 717 K CB 0.026 32.569 32.500 0.072 0.000 0.761 717 K HN 0.657 nan 8.250 nan 0.000 0.459 718 G N 0.000 108.934 108.800 0.223 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 718 G CA 0.000 45.187 45.100 0.145 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925